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 2q7n_1_D DATA FIRST_RESID 1 DATA SEQUENCE SPLPITPVNA TcAIRHPcHN NLMNQIRSQL AQLNGSANAL FILYYTAQGE DATA SEQUENCE PFPNNLDKLc GPNVTDFPPF HANGTEKAKL VELYRIVVYL GTSLGNITRD DATA SEQUENCE QKILNPSALS LHSKLNATAD ILRGLLSNVL cRLcSKYHVG HVDVTYGPDT DATA SEQUENCE SGKDVFQKKK LGcQLLGKYK QIIAVLAQAF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 P HA 0.586 nan 4.420 nan 0.000 0.286 2 P C -1.083 176.192 177.300 -0.040 0.000 1.321 2 P CA -0.129 62.957 63.100 -0.023 0.000 0.790 2 P CB 0.419 32.107 31.700 -0.020 0.000 0.897 3 L N 5.772 126.974 121.223 -0.034 0.000 2.296 3 L HA 0.506 4.846 4.340 0.000 0.000 0.286 3 L C -1.075 175.770 176.870 -0.041 0.000 1.023 3 L CA -1.582 53.234 54.840 -0.040 0.000 0.812 3 L CB 0.771 42.813 42.059 -0.028 0.000 1.223 3 L HN 0.331 nan 8.230 nan 0.000 0.421 4 P HA 0.490 nan 4.420 nan 0.000 0.333 4 P C -0.862 176.415 177.300 -0.037 0.000 1.343 4 P CA -0.356 62.715 63.100 -0.049 0.000 0.761 4 P CB 1.294 32.955 31.700 -0.064 0.000 1.701 5 I N -3.361 117.187 120.570 -0.036 0.000 2.718 5 I HA 0.134 4.304 4.170 0.000 0.000 0.287 5 I C -1.569 174.531 176.117 -0.028 0.000 1.645 5 I CA -0.037 61.247 61.300 -0.026 0.000 1.030 5 I CB 1.965 39.959 38.000 -0.010 0.000 1.470 5 I HN 0.203 nan 8.210 nan 0.000 0.455 6 T N 6.851 121.387 114.554 -0.031 0.000 2.841 6 T HA 0.592 4.942 4.350 0.000 0.000 0.285 6 T C -2.617 172.063 174.700 -0.033 0.000 0.991 6 T CA -0.919 61.157 62.100 -0.040 0.000 0.966 6 T CB 1.736 70.562 68.868 -0.070 0.000 0.962 6 T HN 0.325 nan 8.240 nan 0.000 0.438 7 P HA 0.434 nan 4.420 nan 0.000 0.284 7 P C 0.344 177.601 177.300 -0.072 0.000 1.258 7 P CA -0.569 62.523 63.100 -0.014 0.000 0.824 7 P CB 1.337 33.059 31.700 0.036 0.000 1.038 8 V N -1.741 118.125 119.914 -0.079 0.000 3.473 8 V HA 0.127 4.247 4.120 0.000 0.000 0.253 8 V C 0.646 176.689 176.094 -0.084 0.000 1.340 8 V CA 0.126 62.322 62.300 -0.173 0.000 1.103 8 V CB -1.073 30.543 31.823 -0.345 0.000 0.881 8 V HN 0.513 nan 8.190 nan 0.000 0.451 9 N N 2.540 121.224 118.700 -0.027 0.000 3.124 9 N HA 0.535 5.275 4.740 0.000 0.000 0.284 9 N C -0.311 175.219 175.510 0.034 0.000 1.209 9 N CA 0.443 53.494 53.050 0.002 0.000 1.149 9 N CB 0.561 39.052 38.487 0.006 0.000 1.434 9 N HN 0.595 nan 8.380 nan 0.000 0.529 10 A N 0.689 123.555 122.820 0.078 0.000 2.331 10 A HA 0.827 5.147 4.320 0.000 0.000 0.320 10 A C -0.391 177.255 177.584 0.103 0.000 1.138 10 A CA -0.444 51.660 52.037 0.111 0.000 0.790 10 A CB 1.154 20.285 19.000 0.218 0.000 1.206 10 A HN 0.404 nan 8.150 nan 0.000 0.470 11 T N 0.419 115.008 114.554 0.059 0.000 2.868 11 T HA 0.237 4.587 4.350 0.000 0.000 0.306 11 T C 0.636 175.348 174.700 0.020 0.000 1.224 11 T CA -0.433 61.699 62.100 0.054 0.000 1.012 11 T CB 1.194 70.087 68.868 0.043 0.000 1.221 11 T HN 0.588 nan 8.240 nan 0.000 0.499 12 c N 1.151 119.764 118.600 0.022 0.000 2.422 12 c HA 0.093 4.663 4.570 0.000 0.000 0.286 12 c C 2.748 176.841 174.090 0.005 0.000 1.412 12 c CA 1.103 57.434 56.329 0.003 0.000 1.786 12 c CB -1.668 40.850 42.510 0.013 0.000 1.835 12 c HN 0.987 nan 8.230 nan 0.000 0.533 13 A N 0.703 123.530 122.820 0.012 0.000 1.861 13 A HA 0.266 4.586 4.320 0.000 0.000 0.212 13 A C 0.905 178.480 177.584 -0.015 0.000 1.199 13 A CA 0.955 52.994 52.037 0.003 0.000 0.613 13 A CB -0.248 18.756 19.000 0.007 0.000 0.846 13 A HN 0.656 nan 8.150 nan 0.000 0.446 14 I N -1.350 119.209 120.570 -0.018 0.000 2.466 14 I HA 0.661 4.831 4.170 0.000 0.000 0.279 14 I C -0.602 175.485 176.117 -0.050 0.000 1.033 14 I CA -0.850 60.423 61.300 -0.045 0.000 1.123 14 I CB 1.420 39.393 38.000 -0.045 0.000 1.237 14 I HN 0.409 nan 8.210 nan 0.000 0.460 15 R N 2.846 123.302 120.500 -0.074 0.000 2.781 15 R HA 0.542 4.882 4.340 0.000 0.000 0.269 15 R C -1.283 174.951 176.300 -0.110 0.000 1.025 15 R CA -0.941 55.127 56.100 -0.055 0.000 0.914 15 R CB 1.286 31.586 30.300 0.001 0.000 1.236 15 R HN 0.444 nan 8.270 nan 0.000 0.465 16 H N 1.268 120.349 119.070 0.018 0.000 2.610 16 H HA 0.277 4.833 4.556 0.000 0.000 0.336 16 H C -1.797 173.537 175.328 0.011 0.000 1.087 16 H CA -1.079 54.978 56.048 0.014 0.000 1.405 16 H CB 1.449 31.223 29.762 0.020 0.000 1.460 16 H HN 0.477 nan 8.280 nan 0.000 0.538 17 P HA 0.227 nan 4.420 nan 0.000 0.302 17 P C -0.489 176.846 177.300 0.059 0.000 1.307 17 P CA -0.384 62.751 63.100 0.057 0.000 0.754 17 P CB 1.097 32.815 31.700 0.030 0.000 1.298 18 c N -2.338 116.282 118.600 0.034 0.000 2.994 18 c HA 0.455 5.025 4.570 0.000 0.000 0.304 18 c C 1.095 175.203 174.090 0.030 0.000 1.273 18 c CA -0.521 55.840 56.329 0.054 0.000 1.537 18 c CB 0.808 43.358 42.510 0.067 0.000 2.001 18 c HN 0.610 nan 8.230 nan 0.000 0.471 19 H N 0.809 119.884 119.070 0.009 0.000 2.023 19 H HA 0.124 4.680 4.556 0.000 0.000 0.345 19 H C 0.084 175.414 175.328 0.004 0.000 2.037 19 H CA 0.667 56.718 56.048 0.005 0.000 1.367 19 H CB 0.405 30.168 29.762 0.001 0.000 1.630 19 H HN 0.552 nan 8.280 nan 0.000 0.505 20 N N 0.687 119.488 118.700 0.169 0.000 2.466 20 N HA 0.001 4.741 4.740 0.000 0.000 0.294 20 N C 0.681 176.226 175.510 0.058 0.000 1.129 20 N CA -0.121 52.979 53.050 0.084 0.000 0.931 20 N CB 1.779 40.303 38.487 0.060 0.000 1.193 20 N HN 0.571 nan 8.380 nan 0.000 0.500 21 N N 0.369 119.091 118.700 0.035 0.000 2.179 21 N HA -0.212 4.528 4.740 0.000 0.000 0.201 21 N C 0.762 176.277 175.510 0.008 0.000 1.479 21 N CA 1.569 54.629 53.050 0.017 0.000 3.393 21 N CB -1.013 37.478 38.487 0.006 0.000 0.810 21 N HN 0.591 nan 8.380 nan 0.000 0.431 22 L N -1.515 119.712 121.223 0.006 0.000 3.604 22 L HA -0.411 3.930 4.340 0.000 0.000 0.053 22 L C 2.072 178.927 176.870 -0.026 0.000 4.343 22 L CA 3.082 57.922 54.840 -0.000 0.000 0.628 22 L CB -1.828 40.239 42.059 0.013 0.000 3.503 22 L HN 0.256 nan 8.230 nan 0.000 0.843 23 M N -0.968 118.618 119.600 -0.025 0.000 2.108 23 M HA -0.157 4.323 4.480 0.000 0.000 0.261 23 M C 1.892 178.143 176.300 -0.083 0.000 1.066 23 M CA 2.116 57.382 55.300 -0.057 0.000 1.107 23 M CB -1.421 31.162 32.600 -0.029 0.000 1.356 23 M HN 0.468 nan 8.290 nan 0.000 0.406 24 N N 0.278 118.946 118.700 -0.054 0.000 2.519 24 N HA -0.131 4.609 4.740 0.000 0.000 0.186 24 N C 1.666 177.137 175.510 -0.065 0.000 1.062 24 N CA 0.781 53.797 53.050 -0.057 0.000 0.910 24 N CB -0.057 38.408 38.487 -0.037 0.000 0.958 24 N HN 0.506 nan 8.380 nan 0.000 0.445 25 Q N -0.094 119.668 119.800 -0.064 0.000 2.178 25 Q HA 0.133 4.474 4.340 0.000 0.000 0.195 25 Q C 1.974 177.931 176.000 -0.072 0.000 0.960 25 Q CA 0.418 56.182 55.803 -0.064 0.000 0.843 25 Q CB 0.150 28.855 28.738 -0.054 0.000 0.927 25 Q HN 0.451 nan 8.270 nan 0.000 0.487 26 I N -1.303 119.218 120.570 -0.082 0.000 2.623 26 I HA -0.250 3.921 4.170 0.000 0.000 0.261 26 I C 2.238 178.258 176.117 -0.161 0.000 1.204 26 I CA 1.274 62.513 61.300 -0.101 0.000 1.444 26 I CB -0.293 37.641 38.000 -0.110 0.000 1.094 26 I HN 0.083 nan 8.210 nan 0.000 0.451 27 R N 1.060 121.458 120.500 -0.170 0.000 2.055 27 R HA 0.058 4.398 4.340 0.000 0.000 0.221 27 R C 2.017 178.258 176.300 -0.099 0.000 1.154 27 R CA 1.012 57.008 56.100 -0.174 0.000 0.975 27 R CB -0.063 30.138 30.300 -0.165 0.000 0.869 27 R HN 0.216 nan 8.270 nan 0.000 0.437 28 S N 0.048 115.702 115.700 -0.077 0.000 2.840 28 S HA 0.031 4.501 4.470 0.000 0.000 0.235 28 S C 0.743 175.317 174.600 -0.043 0.000 0.968 28 S CA 0.125 58.293 58.200 -0.053 0.000 1.026 28 S CB 0.108 63.279 63.200 -0.048 0.000 0.788 28 S HN 0.411 nan 8.310 nan 0.000 0.487 29 Q N -0.900 118.874 119.800 -0.043 0.000 2.546 29 Q HA 0.229 4.569 4.340 0.000 0.000 0.226 29 Q C 1.536 177.530 176.000 -0.009 0.000 0.769 29 Q CA -0.099 55.689 55.803 -0.025 0.000 0.954 29 Q CB -0.352 28.370 28.738 -0.028 0.000 1.319 29 Q HN 0.442 nan 8.270 nan 0.000 0.534 30 L N 1.482 122.690 121.223 -0.024 0.000 2.012 30 L HA -0.032 4.309 4.340 0.000 0.000 0.210 30 L C 2.230 179.098 176.870 -0.004 0.000 1.073 30 L CA 2.386 57.224 54.840 -0.004 0.000 0.748 30 L CB -0.554 41.487 42.059 -0.031 0.000 0.891 30 L HN 0.360 nan 8.230 nan 0.000 0.431 31 A N -1.618 121.188 122.820 -0.023 0.000 2.019 31 A HA -0.271 4.049 4.320 0.000 0.000 0.219 31 A C 2.274 179.854 177.584 -0.007 0.000 1.164 31 A CA 1.794 53.820 52.037 -0.018 0.000 0.644 31 A CB -0.561 18.424 19.000 -0.026 0.000 0.805 31 A HN 0.627 nan 8.150 nan 0.000 0.449 32 Q N -0.595 119.205 119.800 -0.001 0.000 2.046 32 Q HA -0.076 4.265 4.340 0.000 0.000 0.200 32 Q C 2.061 178.082 176.000 0.035 0.000 0.975 32 Q CA 1.136 56.945 55.803 0.011 0.000 0.836 32 Q CB -0.185 28.556 28.738 0.005 0.000 0.896 32 Q HN 0.697 nan 8.270 nan 0.000 0.428 33 L N 0.991 122.247 121.223 0.054 0.000 1.971 33 L HA -0.283 4.057 4.340 0.000 0.000 0.215 33 L C 2.481 179.403 176.870 0.086 0.000 1.072 33 L CA 1.569 56.480 54.840 0.118 0.000 0.758 33 L CB -0.823 41.334 42.059 0.164 0.000 0.889 33 L HN 0.472 nan 8.230 nan 0.000 0.433 34 N N 0.045 118.751 118.700 0.009 0.000 2.322 34 N HA -0.183 4.557 4.740 0.000 0.000 0.189 34 N C 1.527 177.016 175.510 -0.034 0.000 1.012 34 N CA 1.343 54.354 53.050 -0.064 0.000 0.880 34 N CB 0.033 38.483 38.487 -0.060 0.000 0.967 34 N HN 0.422 nan 8.380 nan 0.000 0.439 35 G N 0.583 109.386 108.800 0.006 0.000 2.616 35 G HA2 -0.272 3.688 3.960 0.000 0.000 0.215 35 G HA3 -0.272 3.688 3.960 0.000 0.000 0.215 35 G C 1.584 176.505 174.900 0.036 0.000 1.284 35 G CA 1.675 46.784 45.100 0.015 0.000 0.823 35 G HN 0.525 nan 8.290 nan 0.000 0.569 36 S N 1.814 117.552 115.700 0.063 0.000 2.404 36 S HA -0.209 4.261 4.470 0.000 0.000 0.230 36 S C 2.502 177.172 174.600 0.117 0.000 1.046 36 S CA 2.901 61.157 58.200 0.092 0.000 1.135 36 S CB -1.215 62.050 63.200 0.109 0.000 1.056 36 S HN 1.690 nan 8.310 nan 0.000 0.426 37 A N 3.715 126.625 122.820 0.150 0.000 2.619 37 A HA -0.511 3.809 4.320 0.000 0.000 0.274 37 A C 1.986 179.661 177.584 0.151 0.000 2.799 37 A CA 3.314 55.420 52.037 0.115 0.000 1.019 37 A CB -2.317 16.569 19.000 -0.189 0.000 0.480 37 A HN 0.921 nan 8.150 nan 0.000 0.391 38 N N 0.478 119.217 118.700 0.064 0.000 2.058 38 N HA -0.280 4.460 4.740 0.000 0.000 0.200 38 N C 1.934 177.598 175.510 0.256 0.000 1.033 38 N CA 3.451 56.580 53.050 0.131 0.000 0.880 38 N CB -0.565 37.960 38.487 0.064 0.000 1.069 38 N HN 0.956 nan 8.380 nan 0.000 0.461 39 A N 1.772 124.695 122.820 0.171 0.000 1.903 39 A HA -0.185 4.135 4.320 0.000 0.000 0.219 39 A C 2.509 180.187 177.584 0.157 0.000 1.191 39 A CA 1.781 53.906 52.037 0.146 0.000 0.638 39 A CB -1.112 17.944 19.000 0.094 0.000 0.823 39 A HN 0.561 nan 8.150 nan 0.000 0.451 40 L N -1.685 119.648 121.223 0.184 0.000 1.990 40 L HA -0.194 4.146 4.340 0.000 0.000 0.213 40 L C 2.396 179.402 176.870 0.227 0.000 1.072 40 L CA 2.668 57.617 54.840 0.182 0.000 0.755 40 L CB -0.441 41.740 42.059 0.203 0.000 0.889 40 L HN 0.463 nan 8.230 nan 0.000 0.432 41 F N 0.468 120.517 119.950 0.165 0.000 2.069 41 F HA -0.298 4.229 4.527 0.000 0.000 0.298 41 F C 2.217 178.185 175.800 0.281 0.000 1.113 41 F CA 2.001 60.132 58.000 0.218 0.000 1.214 41 F CB -0.288 38.832 39.000 0.200 0.000 0.978 41 F HN 0.032 nan 8.300 nan 0.000 0.474 42 I N 0.387 121.121 120.570 0.273 0.000 2.118 42 I HA -0.324 3.846 4.170 0.000 0.000 0.241 42 I C 2.566 178.405 176.117 -0.463 0.000 1.070 42 I CA 1.193 62.489 61.300 -0.007 0.000 1.327 42 I CB -1.360 36.744 38.000 0.173 0.000 1.034 42 I HN 0.270 nan 8.210 nan 0.000 0.405 43 L N -0.016 121.103 121.223 -0.174 0.000 2.021 43 L HA -0.300 4.041 4.340 0.000 0.000 0.215 43 L C 2.589 179.329 176.870 -0.217 0.000 1.074 43 L CA 2.160 56.896 54.840 -0.173 0.000 0.760 43 L CB -1.492 40.547 42.059 -0.035 0.000 0.889 43 L HN 0.280 nan 8.230 nan 0.000 0.433 44 Y N 0.272 120.411 120.300 -0.269 0.000 2.109 44 Y HA -0.341 4.209 4.550 0.000 0.000 0.285 44 Y C 2.875 178.583 175.900 -0.319 0.000 1.131 44 Y CA 2.144 60.102 58.100 -0.237 0.000 1.121 44 Y CB -0.802 37.562 38.460 -0.159 0.000 0.987 44 Y HN 0.350 nan 8.280 nan 0.000 0.495 45 Y N -0.566 119.573 120.300 -0.269 0.000 2.256 45 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 45 Y C 2.071 177.797 175.900 -0.289 0.000 1.155 45 Y CA 1.506 59.398 58.100 -0.347 0.000 1.203 45 Y CB -1.763 36.498 38.460 -0.331 0.000 0.980 45 Y HN 0.042 nan 8.280 nan 0.000 0.530 46 T N 1.010 115.145 114.554 -0.697 0.000 2.684 46 T HA -0.213 4.137 4.350 0.000 0.000 0.267 46 T C 2.252 176.787 174.700 -0.275 0.000 1.036 46 T CA 1.843 63.679 62.100 -0.439 0.000 1.148 46 T CB -0.911 67.674 68.868 -0.472 0.000 0.863 46 T HN 0.569 nan 8.240 nan 0.000 0.436 47 A N 1.575 124.185 122.820 -0.350 0.000 2.019 47 A HA -0.131 4.189 4.320 0.000 0.000 0.219 47 A C 2.358 179.737 177.584 -0.341 0.000 1.164 47 A CA 1.040 52.888 52.037 -0.316 0.000 0.644 47 A CB -0.479 18.315 19.000 -0.343 0.000 0.805 47 A HN 0.350 nan 8.150 nan 0.000 0.449 48 Q N -0.780 118.732 119.800 -0.480 0.000 2.291 48 Q HA 0.186 4.527 4.340 0.000 0.000 0.205 48 Q C 1.097 177.000 176.000 -0.160 0.000 0.970 48 Q CA 0.889 56.381 55.803 -0.518 0.000 0.876 48 Q CB -0.820 27.259 28.738 -1.099 0.000 0.935 48 Q HN 1.024 nan 8.270 nan 0.000 0.455 49 G N 1.044 109.823 108.800 -0.036 0.000 2.675 49 G HA2 -0.175 3.786 3.960 0.000 0.000 0.686 49 G HA3 -0.175 3.786 3.960 0.000 0.000 0.686 49 G C -1.172 173.853 174.900 0.208 0.000 1.215 49 G CA -0.729 44.418 45.100 0.079 0.000 0.777 49 G HN 0.142 nan 8.290 nan 0.000 0.638 50 E N 1.241 121.522 120.200 0.135 0.000 2.529 50 E HA 0.210 4.560 4.350 0.000 0.000 0.259 50 E C -1.415 175.264 176.600 0.132 0.000 0.966 50 E CA -0.114 56.362 56.400 0.127 0.000 0.937 50 E CB 0.900 30.644 29.700 0.073 0.000 0.923 50 E HN 0.360 nan 8.360 nan 0.000 0.468 51 P HA 0.160 nan 4.420 nan 0.000 0.253 51 P C -0.079 177.254 177.300 0.054 0.000 1.863 51 P CA -0.169 62.967 63.100 0.060 0.000 1.145 51 P CB 0.004 31.701 31.700 -0.005 0.000 1.666 52 F N 2.298 122.299 119.950 0.086 0.000 2.134 52 F HA -0.062 4.466 4.527 0.000 0.000 0.299 52 F C -0.200 175.652 175.800 0.086 0.000 1.097 52 F CA 1.760 59.818 58.000 0.096 0.000 1.264 52 F CB -1.584 37.477 39.000 0.103 0.000 1.001 52 F HN 0.120 nan 8.300 nan 0.000 0.479 53 P HA -0.199 nan 4.420 nan 0.000 0.214 53 P C 0.864 178.200 177.300 0.062 0.000 1.163 53 P CA 1.764 65.011 63.100 0.245 0.000 0.883 53 P CB -0.196 31.695 31.700 0.317 0.000 0.788 54 N N 0.247 118.986 118.700 0.064 0.000 2.120 54 N HA -0.058 4.682 4.740 0.000 0.000 0.188 54 N C 0.626 176.133 175.510 -0.005 0.000 1.024 54 N CA 0.881 53.947 53.050 0.026 0.000 0.852 54 N CB -0.422 38.081 38.487 0.027 0.000 1.003 54 N HN 0.426 nan 8.380 nan 0.000 0.424 55 N N 1.571 120.256 118.700 -0.024 0.000 2.955 55 N HA 0.104 4.844 4.740 0.000 0.000 0.242 55 N C 0.250 175.735 175.510 -0.042 0.000 1.123 55 N CA -0.180 52.847 53.050 -0.038 0.000 0.949 55 N CB 1.573 40.029 38.487 -0.052 0.000 1.214 55 N HN 0.028 nan 8.380 nan 0.000 0.504 56 L N 1.797 123.000 121.223 -0.034 0.000 2.357 56 L HA 0.049 4.389 4.340 0.000 0.000 0.211 56 L C 1.401 178.283 176.870 0.021 0.000 1.075 56 L CA 1.524 56.346 54.840 -0.031 0.000 0.830 56 L CB -0.167 41.823 42.059 -0.115 0.000 0.996 56 L HN 0.370 nan 8.230 nan 0.000 0.467 57 D N -0.903 119.500 120.400 0.004 0.000 2.107 57 D HA -0.174 4.466 4.640 0.000 0.000 0.204 57 D C 1.816 178.124 176.300 0.013 0.000 0.978 57 D CA 1.115 55.120 54.000 0.009 0.000 0.852 57 D CB -0.510 40.287 40.800 -0.006 0.000 1.008 57 D HN 0.110 nan 8.370 nan 0.000 0.458 58 K N 0.139 120.539 120.400 0.000 0.000 2.097 58 K HA -0.196 4.124 4.320 0.000 0.000 0.214 58 K C 2.013 178.621 176.600 0.013 0.000 1.052 58 K CA 1.312 57.599 56.287 0.000 0.000 0.932 58 K CB -0.417 32.074 32.500 -0.014 0.000 0.716 58 K HN 0.184 nan 8.250 nan 0.000 0.455 59 L N -0.018 121.210 121.223 0.007 0.000 1.958 59 L HA -0.068 4.272 4.340 0.000 0.000 0.215 59 L C 1.177 178.106 176.870 0.098 0.000 1.146 59 L CA 0.554 55.413 54.840 0.031 0.000 1.182 59 L CB -0.140 41.886 42.059 -0.055 0.000 1.060 59 L HN 0.365 nan 8.230 nan 0.000 0.623 60 c N 0.672 119.377 118.600 0.175 0.000 2.379 60 c HA 0.635 5.205 4.570 0.000 0.000 0.476 60 c C 0.626 174.827 174.090 0.185 0.000 1.068 60 c CA -1.345 55.113 56.329 0.214 0.000 1.406 60 c CB -1.792 40.917 42.510 0.332 0.000 1.496 60 c HN 0.403 nan 8.230 nan 0.000 0.551 61 G N 1.913 110.768 108.800 0.092 0.000 2.488 61 G HA2 0.653 4.613 3.960 0.000 0.000 0.318 61 G HA3 0.653 4.613 3.960 0.000 0.000 0.318 61 G C -2.760 172.133 174.900 -0.012 0.000 1.188 61 G CA -1.467 43.651 45.100 0.030 0.000 0.944 61 G HN 0.362 nan 8.290 nan 0.000 0.495 62 P HA 0.141 nan 4.420 nan 0.000 0.244 62 P C -0.197 177.028 177.300 -0.126 0.000 1.723 62 P CA 0.132 63.155 63.100 -0.129 0.000 1.110 62 P CB 0.119 31.714 31.700 -0.175 0.000 1.972 63 N N -0.535 118.114 118.700 -0.085 0.000 2.382 63 N HA 0.012 4.752 4.740 0.000 0.000 0.200 63 N C -0.050 175.427 175.510 -0.055 0.000 1.122 63 N CA 0.037 53.050 53.050 -0.061 0.000 0.870 63 N CB 0.253 38.728 38.487 -0.019 0.000 1.176 63 N HN 0.091 nan 8.380 nan 0.000 0.474 64 V N 2.933 122.819 119.914 -0.046 0.000 2.397 64 V HA 0.168 4.289 4.120 0.000 0.000 0.262 64 V C 0.682 176.777 176.094 0.001 0.000 1.047 64 V CA 0.096 62.402 62.300 0.009 0.000 1.003 64 V CB -0.302 31.564 31.823 0.071 0.000 1.037 64 V HN 0.431 nan 8.190 nan 0.000 0.480 65 T N 2.576 117.148 114.554 0.030 0.000 3.133 65 T HA 0.294 4.644 4.350 0.000 0.000 0.329 65 T C 0.635 175.419 174.700 0.140 0.000 1.248 65 T CA 0.349 62.493 62.100 0.074 0.000 0.933 65 T CB 0.304 69.195 68.868 0.039 0.000 1.943 65 T HN 0.731 nan 8.240 nan 0.000 0.572 66 D N -1.567 118.905 120.400 0.121 0.000 2.880 66 D HA -0.197 4.443 4.640 0.000 0.000 0.198 66 D C -0.106 176.258 176.300 0.106 0.000 1.059 66 D CA 0.821 54.903 54.000 0.138 0.000 1.019 66 D CB -1.950 38.961 40.800 0.185 0.000 1.112 66 D HN 0.502 nan 8.370 nan 0.000 0.424 67 F N 2.573 122.418 119.950 -0.176 0.000 2.484 67 F HA 0.338 4.865 4.527 0.000 0.000 0.360 67 F C -1.624 173.979 175.800 -0.328 0.000 1.101 67 F CA -1.403 56.285 58.000 -0.518 0.000 1.251 67 F CB 0.609 39.376 39.000 -0.388 0.000 1.132 67 F HN -0.312 nan 8.300 nan 0.000 0.570 68 P HA 0.092 nan 4.420 nan 0.000 0.265 68 P C -2.547 174.702 177.300 -0.085 0.000 1.187 68 P CA -0.529 62.373 63.100 -0.330 0.000 0.766 68 P CB 0.010 31.446 31.700 -0.439 0.000 0.820 69 P HA 0.428 nan 4.420 nan 0.000 0.280 69 P C -1.283 176.066 177.300 0.083 0.000 1.272 69 P CA -0.273 62.844 63.100 0.028 0.000 0.819 69 P CB 0.634 32.319 31.700 -0.025 0.000 1.122 70 F N -0.005 119.821 119.950 -0.206 0.000 2.588 70 F HA 0.439 4.966 4.527 0.000 0.000 0.310 70 F C -0.704 174.864 175.800 -0.388 0.000 1.082 70 F CA -0.538 57.337 58.000 -0.207 0.000 0.929 70 F CB 1.606 40.543 39.000 -0.104 0.000 1.254 70 F HN 0.280 nan 8.300 nan 0.000 0.455 71 H N 3.336 121.910 119.070 -0.827 0.000 2.622 71 H HA 0.635 5.191 4.556 0.000 0.000 0.363 71 H C 0.115 174.928 175.328 -0.857 0.000 1.151 71 H CA 0.006 55.674 56.048 -0.634 0.000 1.184 71 H CB 2.133 31.663 29.762 -0.387 0.000 1.643 71 H HN 0.779 nan 8.280 nan 0.000 0.531 72 A N 3.764 126.404 122.820 -0.300 0.000 1.832 72 A HA -0.072 4.248 4.320 0.000 0.000 0.214 72 A C 0.804 178.292 177.584 -0.160 0.000 1.242 72 A CA 0.673 52.584 52.037 -0.210 0.000 0.603 72 A CB -0.423 18.533 19.000 -0.073 0.000 0.902 72 A HN 0.703 nan 8.150 nan 0.000 0.455 73 N N -0.997 117.647 118.700 -0.094 0.000 2.290 73 N HA 0.464 5.205 4.740 0.000 0.000 0.269 73 N C 0.390 175.837 175.510 -0.105 0.000 1.295 73 N CA 0.917 53.925 53.050 -0.070 0.000 0.932 73 N CB -0.196 38.264 38.487 -0.045 0.000 1.128 73 N HN 1.063 nan 8.380 nan 0.000 0.532 74 G N -1.851 106.901 108.800 -0.080 0.000 2.663 74 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 74 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 74 G C -0.730 174.134 174.900 -0.061 0.000 1.246 74 G CA -0.576 44.468 45.100 -0.093 0.000 0.795 74 G HN 0.656 nan 8.290 nan 0.000 0.627 75 T N 0.889 115.421 114.554 -0.037 0.000 2.939 75 T HA 0.146 4.497 4.350 0.000 0.000 0.312 75 T C 1.514 176.226 174.700 0.021 0.000 1.064 75 T CA 0.770 62.881 62.100 0.019 0.000 1.136 75 T CB 1.380 70.279 68.868 0.052 0.000 1.035 75 T HN 0.691 nan 8.240 nan 0.000 0.538 76 E N 1.769 122.018 120.200 0.081 0.000 2.147 76 E HA -0.267 4.083 4.350 0.000 0.000 0.199 76 E C 2.076 178.655 176.600 -0.036 0.000 1.005 76 E CA 1.622 58.076 56.400 0.089 0.000 0.810 76 E CB -0.015 29.790 29.700 0.175 0.000 0.736 76 E HN 0.680 nan 8.360 nan 0.000 0.460 77 K N 0.123 120.499 120.400 -0.040 0.000 1.987 77 K HA -0.228 4.092 4.320 0.000 0.000 0.216 77 K C 2.072 178.595 176.600 -0.129 0.000 1.051 77 K CA 1.774 57.934 56.287 -0.211 0.000 0.942 77 K CB -0.303 32.262 32.500 0.109 0.000 0.722 77 K HN 0.123 nan 8.250 nan 0.000 0.444 78 A N 1.334 124.119 122.820 -0.057 0.000 1.865 78 A HA -0.249 4.071 4.320 0.000 0.000 0.217 78 A C 1.970 179.511 177.584 -0.071 0.000 1.191 78 A CA 2.158 54.160 52.037 -0.057 0.000 0.623 78 A CB -0.642 18.317 19.000 -0.068 0.000 0.826 78 A HN 0.395 nan 8.150 nan 0.000 0.444 79 K N -0.680 119.646 120.400 -0.124 0.000 2.052 79 K HA -0.231 4.089 4.320 0.000 0.000 0.215 79 K C 1.953 178.457 176.600 -0.159 0.000 1.053 79 K CA 1.883 58.050 56.287 -0.199 0.000 0.934 79 K CB -0.627 31.682 32.500 -0.318 0.000 0.717 79 K HN 0.477 nan 8.250 nan 0.000 0.450 80 L N 0.622 121.775 121.223 -0.117 0.000 2.012 80 L HA -0.247 4.093 4.340 0.000 0.000 0.210 80 L C 2.467 179.345 176.870 0.012 0.000 1.073 80 L CA 1.162 55.996 54.840 -0.010 0.000 0.748 80 L CB -0.536 41.487 42.059 -0.061 0.000 0.891 80 L HN 0.028 nan 8.230 nan 0.000 0.431 81 V N -0.311 119.591 119.914 -0.020 0.000 2.231 81 V HA -0.350 3.771 4.120 0.000 0.000 0.248 81 V C 2.340 178.495 176.094 0.103 0.000 1.054 81 V CA 2.179 64.499 62.300 0.033 0.000 1.015 81 V CB -0.568 31.257 31.823 0.004 0.000 0.638 81 V HN 0.448 nan 8.190 nan 0.000 0.444 82 E N -0.457 119.800 120.200 0.094 0.000 2.209 82 E HA -0.250 4.100 4.350 0.000 0.000 0.196 82 E C 2.008 178.664 176.600 0.093 0.000 0.993 82 E CA 1.279 57.760 56.400 0.136 0.000 0.819 82 E CB -0.174 29.669 29.700 0.238 0.000 0.745 82 E HN 0.533 nan 8.360 nan 0.000 0.477 83 L N -0.436 120.824 121.223 0.061 0.000 2.023 83 L HA -0.160 4.180 4.340 0.000 0.000 0.205 83 L C 2.247 179.147 176.870 0.050 0.000 1.073 83 L CA 1.393 56.217 54.840 -0.027 0.000 0.745 83 L CB -0.416 41.650 42.059 0.010 0.000 0.900 83 L HN 0.107 nan 8.230 nan 0.000 0.435 84 Y N 0.715 121.003 120.300 -0.020 0.000 2.151 84 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 84 Y C 2.635 178.515 175.900 -0.033 0.000 1.166 84 Y CA 1.729 59.819 58.100 -0.017 0.000 1.163 84 Y CB -0.239 38.212 38.460 -0.015 0.000 0.974 84 Y HN 0.150 nan 8.280 nan 0.000 0.511 85 R N 0.315 120.820 120.500 0.007 0.000 2.097 85 R HA -0.228 4.112 4.340 0.000 0.000 0.236 85 R C 2.359 178.562 176.300 -0.162 0.000 1.135 85 R CA 2.185 58.229 56.100 -0.093 0.000 0.934 85 R CB -1.221 29.061 30.300 -0.029 0.000 0.846 85 R HN 0.448 nan 8.270 nan 0.000 0.431 86 I N 0.723 121.186 120.570 -0.179 0.000 2.127 86 I HA -0.288 3.882 4.170 0.000 0.000 0.241 86 I C 2.557 178.589 176.117 -0.141 0.000 1.075 86 I CA 1.383 62.524 61.300 -0.265 0.000 1.334 86 I CB -0.534 37.332 38.000 -0.225 0.000 1.040 86 I HN -0.049 nan 8.210 nan 0.000 0.405 87 V N 0.719 120.571 119.914 -0.102 0.000 2.219 87 V HA -0.298 3.822 4.120 0.000 0.000 0.248 87 V C 2.494 178.510 176.094 -0.131 0.000 1.053 87 V CA 2.034 64.285 62.300 -0.081 0.000 1.009 87 V CB -0.681 31.106 31.823 -0.059 0.000 0.636 87 V HN 0.245 nan 8.190 nan 0.000 0.445 88 V N -1.255 118.506 119.914 -0.255 0.000 2.317 88 V HA -0.350 3.771 4.120 0.000 0.000 0.251 88 V C 2.041 178.039 176.094 -0.160 0.000 1.065 88 V CA 2.535 64.663 62.300 -0.287 0.000 1.049 88 V CB -0.827 30.719 31.823 -0.462 0.000 0.651 88 V HN 0.591 nan 8.190 nan 0.000 0.450 89 Y N 0.337 120.488 120.300 -0.247 0.000 2.073 89 Y HA -0.267 4.283 4.550 0.000 0.000 0.257 89 Y C 2.380 178.198 175.900 -0.136 0.000 1.093 89 Y CA 2.158 60.139 58.100 -0.200 0.000 1.076 89 Y CB -0.542 37.721 38.460 -0.329 0.000 0.984 89 Y HN 0.052 nan 8.280 nan 0.000 0.478 90 L N -0.386 120.940 121.223 0.172 0.000 2.054 90 L HA -0.368 3.972 4.340 0.000 0.000 0.220 90 L C 2.555 179.400 176.870 -0.041 0.000 1.081 90 L CA 1.640 56.535 54.840 0.091 0.000 0.780 90 L CB -1.705 40.378 42.059 0.040 0.000 0.893 90 L HN 0.559 nan 8.230 nan 0.000 0.438 91 G N -0.039 108.719 108.800 -0.070 0.000 2.459 91 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 91 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 91 G C 1.672 176.520 174.900 -0.087 0.000 1.183 91 G CA 1.657 46.703 45.100 -0.090 0.000 0.776 91 G HN 0.500 nan 8.290 nan 0.000 0.552 92 T N -0.797 113.699 114.554 -0.097 0.000 2.652 92 T HA -0.210 4.140 4.350 0.000 0.000 0.267 92 T C 2.457 177.103 174.700 -0.091 0.000 1.039 92 T CA 2.152 64.206 62.100 -0.076 0.000 1.153 92 T CB -0.815 68.019 68.868 -0.057 0.000 0.863 92 T HN 0.270 nan 8.240 nan 0.000 0.428 93 S N 1.137 116.761 115.700 -0.127 0.000 2.377 93 S HA -0.149 4.322 4.470 0.000 0.000 0.224 93 S C 2.012 176.566 174.600 -0.078 0.000 1.042 93 S CA 1.521 59.659 58.200 -0.103 0.000 1.086 93 S CB -0.868 62.297 63.200 -0.058 0.000 0.995 93 S HN 0.351 nan 8.310 nan 0.000 0.428 94 L N 1.939 123.110 121.223 -0.086 0.000 2.010 94 L HA -0.105 4.235 4.340 0.000 0.000 0.219 94 L C 2.624 179.444 176.870 -0.084 0.000 1.077 94 L CA 2.337 57.115 54.840 -0.103 0.000 0.773 94 L CB -1.632 40.348 42.059 -0.131 0.000 0.892 94 L HN 0.526 nan 8.230 nan 0.000 0.436 95 G N -1.673 107.081 108.800 -0.077 0.000 2.549 95 G HA2 -0.317 3.643 3.960 0.000 0.000 0.222 95 G HA3 -0.317 3.643 3.960 0.000 0.000 0.222 95 G C 1.409 176.277 174.900 -0.053 0.000 1.100 95 G CA 1.152 46.214 45.100 -0.064 0.000 0.739 95 G HN 0.459 nan 8.290 nan 0.000 0.577 96 N N 0.541 119.210 118.700 -0.052 0.000 2.324 96 N HA 0.007 4.747 4.740 0.000 0.000 0.192 96 N C 2.155 177.649 175.510 -0.026 0.000 1.046 96 N CA 0.301 53.328 53.050 -0.038 0.000 0.898 96 N CB -0.494 37.968 38.487 -0.041 0.000 1.079 96 N HN 0.052 nan 8.380 nan 0.000 0.456 97 I N 1.805 122.355 120.570 -0.033 0.000 2.550 97 I HA -0.274 3.897 4.170 0.000 0.000 0.265 97 I C 1.521 177.653 176.117 0.025 0.000 1.156 97 I CA 1.386 62.676 61.300 -0.017 0.000 1.431 97 I CB -2.029 35.910 38.000 -0.102 0.000 1.110 97 I HN 0.157 nan 8.210 nan 0.000 0.455 98 T N -0.040 114.507 114.554 -0.012 0.000 2.818 98 T HA -0.056 4.294 4.350 0.000 0.000 0.246 98 T C 1.999 176.700 174.700 0.001 0.000 1.036 98 T CA 0.682 62.770 62.100 -0.021 0.000 1.160 98 T CB -0.220 68.590 68.868 -0.097 0.000 0.869 98 T HN 0.191 nan 8.240 nan 0.000 0.419 99 R N 1.077 121.568 120.500 -0.016 0.000 2.174 99 R HA -0.187 4.153 4.340 0.000 0.000 0.253 99 R C 1.694 178.008 176.300 0.022 0.000 1.165 99 R CA 1.756 57.855 56.100 -0.002 0.000 0.984 99 R CB -0.342 29.951 30.300 -0.012 0.000 0.873 99 R HN 0.349 nan 8.270 nan 0.000 0.456 100 D N 0.109 120.527 120.400 0.030 0.000 2.119 100 D HA -0.175 4.465 4.640 0.000 0.000 0.199 100 D C 1.788 178.127 176.300 0.065 0.000 0.987 100 D CA 1.166 55.193 54.000 0.046 0.000 0.858 100 D CB -0.394 40.444 40.800 0.063 0.000 1.008 100 D HN 0.159 nan 8.370 nan 0.000 0.450 101 Q N 0.268 120.133 119.800 0.108 0.000 2.500 101 Q HA -0.059 4.281 4.340 0.000 0.000 0.213 101 Q C 1.788 177.902 176.000 0.189 0.000 0.974 101 Q CA 0.389 56.266 55.803 0.124 0.000 0.918 101 Q CB -0.107 28.743 28.738 0.186 0.000 0.980 101 Q HN 0.324 nan 8.270 nan 0.000 0.505 102 K N 0.349 120.863 120.400 0.190 0.000 2.209 102 K HA -0.047 4.274 4.320 0.000 0.000 0.204 102 K C 1.363 178.023 176.600 0.100 0.000 1.048 102 K CA 0.840 57.256 56.287 0.216 0.000 0.940 102 K CB 0.241 32.810 32.500 0.115 0.000 0.729 102 K HN 0.191 nan 8.250 nan 0.000 0.451 103 I N -0.948 119.653 120.570 0.052 0.000 4.327 103 I HA -0.010 4.160 4.170 0.000 0.000 0.331 103 I C 0.675 176.791 176.117 -0.002 0.000 1.348 103 I CA -0.110 61.201 61.300 0.019 0.000 1.152 103 I CB 0.584 38.595 38.000 0.018 0.000 1.151 103 I HN -0.053 nan 8.210 nan 0.000 0.410 104 L N 0.221 121.439 121.223 -0.009 0.000 2.269 104 L HA 0.231 4.572 4.340 0.000 0.000 0.200 104 L C 0.771 177.600 176.870 -0.068 0.000 1.069 104 L CA 1.392 56.211 54.840 -0.036 0.000 0.804 104 L CB -0.054 41.977 42.059 -0.047 0.000 0.987 104 L HN 0.143 nan 8.230 nan 0.000 0.468 105 N N -0.082 118.567 118.700 -0.085 0.000 2.844 105 N HA 0.207 4.947 4.740 0.000 0.000 0.268 105 N C -2.025 173.367 175.510 -0.196 0.000 1.574 105 N CA -0.894 52.074 53.050 -0.136 0.000 0.838 105 N CB 1.557 39.941 38.487 -0.171 0.000 1.177 105 N HN 0.059 nan 8.380 nan 0.000 0.495 106 P HA -0.075 nan 4.420 nan 0.000 0.212 106 P C 1.275 178.418 177.300 -0.261 0.000 1.180 106 P CA 1.119 64.103 63.100 -0.195 0.000 0.906 106 P CB 0.298 31.946 31.700 -0.086 0.000 0.782 107 S N 0.898 116.500 115.700 -0.162 0.000 2.389 107 S HA -0.154 4.317 4.470 0.000 0.000 0.231 107 S C 1.574 176.081 174.600 -0.155 0.000 1.052 107 S CA 1.373 59.494 58.200 -0.131 0.000 1.053 107 S CB -1.287 61.857 63.200 -0.093 0.000 0.886 107 S HN 0.371 nan 8.310 nan 0.000 0.456 108 A N 2.207 124.913 122.820 -0.189 0.000 2.797 108 A HA 0.460 4.780 4.320 0.000 0.000 0.296 108 A C 1.246 178.717 177.584 -0.188 0.000 1.580 108 A CA -0.348 51.590 52.037 -0.164 0.000 1.277 108 A CB -0.648 18.261 19.000 -0.152 0.000 1.101 108 A HN 0.567 nan 8.150 nan 0.000 0.562 109 L N 1.171 122.319 121.223 -0.125 0.000 2.240 109 L HA -0.050 4.290 4.340 0.000 0.000 0.211 109 L C 2.209 179.083 176.870 0.007 0.000 1.106 109 L CA 1.344 56.147 54.840 -0.062 0.000 0.793 109 L CB -1.134 40.911 42.059 -0.024 0.000 0.927 109 L HN 0.557 nan 8.230 nan 0.000 0.446 110 S N 1.480 117.170 115.700 -0.017 0.000 2.390 110 S HA -0.314 4.156 4.470 0.000 0.000 0.234 110 S C 1.981 176.595 174.600 0.023 0.000 1.063 110 S CA 2.084 60.282 58.200 -0.003 0.000 1.108 110 S CB -1.158 62.027 63.200 -0.026 0.000 0.975 110 S HN 0.536 nan 8.310 nan 0.000 0.442 111 L N 0.457 121.691 121.223 0.018 0.000 2.044 111 L HA -0.088 4.252 4.340 0.000 0.000 0.205 111 L C 2.750 179.716 176.870 0.161 0.000 1.075 111 L CA 2.021 56.901 54.840 0.066 0.000 0.747 111 L CB -0.661 41.420 42.059 0.037 0.000 0.903 111 L HN 0.331 nan 8.230 nan 0.000 0.435 112 H N 0.023 119.091 119.070 -0.002 0.000 2.252 112 H HA -0.216 4.341 4.556 0.000 0.000 0.292 112 H C 2.615 177.943 175.328 -0.000 0.000 1.082 112 H CA 1.981 58.029 56.048 -0.001 0.000 1.229 112 H CB -0.696 29.061 29.762 -0.008 0.000 1.353 112 H HN 0.473 nan 8.280 nan 0.000 0.488 113 S N 0.510 116.291 115.700 0.135 0.000 2.381 113 S HA -0.258 4.212 4.470 0.000 0.000 0.230 113 S C 2.163 176.786 174.600 0.039 0.000 1.052 113 S CA 1.792 60.028 58.200 0.060 0.000 1.068 113 S CB -0.136 63.092 63.200 0.046 0.000 0.918 113 S HN 0.269 nan 8.310 nan 0.000 0.448 114 K N 1.134 121.566 120.400 0.053 0.000 2.020 114 K HA -0.056 4.264 4.320 0.000 0.000 0.212 114 K C 2.275 178.891 176.600 0.028 0.000 1.050 114 K CA 1.794 58.110 56.287 0.048 0.000 0.929 114 K CB -0.929 31.611 32.500 0.066 0.000 0.714 114 K HN 0.524 nan 8.250 nan 0.000 0.443 115 L N 1.076 122.312 121.223 0.021 0.000 1.994 115 L HA -0.209 4.131 4.340 0.000 0.000 0.208 115 L C 1.991 178.829 176.870 -0.054 0.000 1.071 115 L CA 1.356 56.180 54.840 -0.027 0.000 0.745 115 L CB -0.709 41.332 42.059 -0.030 0.000 0.892 115 L HN 0.087 nan 8.230 nan 0.000 0.431 116 N N -0.064 118.601 118.700 -0.058 0.000 2.364 116 N HA -0.116 4.625 4.740 0.000 0.000 0.183 116 N C 1.699 177.185 175.510 -0.039 0.000 1.022 116 N CA 1.276 54.287 53.050 -0.065 0.000 0.883 116 N CB -0.239 38.204 38.487 -0.073 0.000 0.965 116 N HN 0.411 nan 8.380 nan 0.000 0.438 117 A N 0.028 122.836 122.820 -0.020 0.000 1.835 117 A HA -0.034 4.286 4.320 0.000 0.000 0.213 117 A C 2.263 179.838 177.584 -0.015 0.000 1.210 117 A CA 1.691 53.722 52.037 -0.009 0.000 0.605 117 A CB -1.136 17.869 19.000 0.008 0.000 0.860 117 A HN 0.249 nan 8.150 nan 0.000 0.447 118 T N 1.008 115.554 114.554 -0.014 0.000 2.685 118 T HA -0.199 4.152 4.350 0.000 0.000 0.268 118 T C 2.116 176.774 174.700 -0.068 0.000 1.034 118 T CA 1.975 64.056 62.100 -0.032 0.000 1.149 118 T CB -0.642 68.192 68.868 -0.057 0.000 0.860 118 T HN 0.623 nan 8.240 nan 0.000 0.449 119 A N 1.943 124.716 122.820 -0.078 0.000 1.841 119 A HA -0.249 4.071 4.320 0.000 0.000 0.216 119 A C 2.214 179.766 177.584 -0.054 0.000 1.199 119 A CA 2.076 54.066 52.037 -0.080 0.000 0.621 119 A CB -1.125 17.829 19.000 -0.077 0.000 0.835 119 A HN 0.523 nan 8.150 nan 0.000 0.445 120 D N -0.339 120.036 120.400 -0.042 0.000 2.157 120 D HA -0.210 4.430 4.640 0.000 0.000 0.191 120 D C 1.832 178.119 176.300 -0.021 0.000 1.004 120 D CA 2.147 56.129 54.000 -0.030 0.000 0.854 120 D CB -0.146 40.639 40.800 -0.025 0.000 0.936 120 D HN 0.397 nan 8.370 nan 0.000 0.446 121 I N 0.818 121.379 120.570 -0.015 0.000 2.202 121 I HA -0.250 3.920 4.170 0.000 0.000 0.242 121 I C 2.458 178.576 176.117 0.003 0.000 1.091 121 I CA 0.328 61.627 61.300 -0.001 0.000 1.368 121 I CB -0.338 37.670 38.000 0.013 0.000 1.058 121 I HN 0.116 nan 8.210 nan 0.000 0.410 122 L N 0.463 121.681 121.223 -0.008 0.000 2.034 122 L HA -0.301 4.039 4.340 0.000 0.000 0.217 122 L C 2.657 179.526 176.870 -0.003 0.000 1.077 122 L CA 1.859 56.693 54.840 -0.010 0.000 0.769 122 L CB -1.398 40.632 42.059 -0.048 0.000 0.890 122 L HN 0.348 nan 8.230 nan 0.000 0.435 123 R N -0.262 120.230 120.500 -0.013 0.000 2.094 123 R HA -0.171 4.169 4.340 0.000 0.000 0.239 123 R C 2.116 178.426 176.300 0.017 0.000 1.137 123 R CA 1.821 57.919 56.100 -0.004 0.000 0.943 123 R CB -0.755 29.534 30.300 -0.017 0.000 0.850 123 R HN 0.471 nan 8.270 nan 0.000 0.433 124 G N 1.313 110.119 108.800 0.009 0.000 2.484 124 G HA2 -0.283 3.677 3.960 0.000 0.000 0.215 124 G HA3 -0.283 3.677 3.960 0.000 0.000 0.215 124 G C 1.566 176.488 174.900 0.037 0.000 1.219 124 G CA 0.722 45.833 45.100 0.018 0.000 0.791 124 G HN 0.345 nan 8.290 nan 0.000 0.550 125 L N 0.182 121.425 121.223 0.033 0.000 2.082 125 L HA -0.238 4.102 4.340 0.000 0.000 0.223 125 L C 2.716 179.636 176.870 0.083 0.000 1.086 125 L CA 2.216 57.084 54.840 0.047 0.000 0.793 125 L CB -0.413 41.675 42.059 0.049 0.000 0.896 125 L HN 0.343 nan 8.230 nan 0.000 0.441 126 L N -1.469 119.812 121.223 0.097 0.000 1.943 126 L HA -0.291 4.049 4.340 0.000 0.000 0.215 126 L C 2.505 179.486 176.870 0.186 0.000 1.074 126 L CA 2.288 57.233 54.840 0.175 0.000 0.759 126 L CB -0.512 41.623 42.059 0.127 0.000 0.888 126 L HN 0.240 nan 8.230 nan 0.000 0.433 127 S N -0.604 115.177 115.700 0.135 0.000 2.442 127 S HA -0.161 4.309 4.470 0.000 0.000 0.236 127 S C 1.553 176.198 174.600 0.075 0.000 1.007 127 S CA 1.491 59.760 58.200 0.116 0.000 0.965 127 S CB -0.643 62.633 63.200 0.126 0.000 0.773 127 S HN 0.518 nan 8.310 nan 0.000 0.504 128 N N 0.355 119.095 118.700 0.066 0.000 2.092 128 N HA -0.044 4.697 4.740 0.000 0.000 0.189 128 N C 1.673 177.199 175.510 0.027 0.000 1.040 128 N CA 1.193 54.269 53.050 0.043 0.000 0.845 128 N CB -0.194 38.312 38.487 0.032 0.000 1.017 128 N HN 0.068 nan 8.380 nan 0.000 0.426 129 V N 1.482 121.423 119.914 0.045 0.000 2.324 129 V HA -0.236 3.884 4.120 0.000 0.000 0.250 129 V C 2.138 178.193 176.094 -0.065 0.000 1.060 129 V CA 1.458 63.776 62.300 0.029 0.000 1.042 129 V CB -0.477 31.413 31.823 0.111 0.000 0.650 129 V HN 0.337 nan 8.190 nan 0.000 0.450 130 L N -1.002 120.163 121.223 -0.096 0.000 1.988 130 L HA -0.218 4.122 4.340 0.000 0.000 0.207 130 L C 2.618 179.410 176.870 -0.129 0.000 1.071 130 L CA 2.094 56.800 54.840 -0.224 0.000 0.744 130 L CB -0.557 41.386 42.059 -0.194 0.000 0.893 130 L HN 0.459 nan 8.230 nan 0.000 0.433 131 c N 0.119 118.685 118.600 -0.056 0.000 2.344 131 c HA -0.365 4.205 4.570 0.000 0.000 0.267 131 c C 3.031 177.096 174.090 -0.042 0.000 1.124 131 c CA 2.085 58.394 56.329 -0.032 0.000 1.819 131 c CB -0.893 41.618 42.510 0.003 0.000 2.098 131 c HN 0.629 nan 8.230 nan 0.000 0.442 132 R N 0.135 120.612 120.500 -0.039 0.000 2.070 132 R HA -0.068 4.272 4.340 0.000 0.000 0.232 132 R C 1.883 178.159 176.300 -0.039 0.000 1.138 132 R CA 1.949 58.034 56.100 -0.024 0.000 0.936 132 R CB -0.846 29.437 30.300 -0.029 0.000 0.839 132 R HN 0.538 nan 8.270 nan 0.000 0.429 133 L N -0.267 120.881 121.223 -0.125 0.000 2.549 133 L HA -0.156 4.185 4.340 0.000 0.000 0.230 133 L C 1.737 178.571 176.870 -0.061 0.000 1.162 133 L CA 0.873 55.629 54.840 -0.140 0.000 0.834 133 L CB -0.135 41.783 42.059 -0.236 0.000 0.947 133 L HN 0.373 nan 8.230 nan 0.000 0.452 134 c N -2.159 116.386 118.600 -0.091 0.000 2.912 134 c HA 0.216 4.786 4.570 0.000 0.000 0.274 134 c C 1.239 175.168 174.090 -0.268 0.000 1.248 134 c CA -0.327 55.916 56.329 -0.143 0.000 1.694 134 c CB -0.306 42.137 42.510 -0.113 0.000 2.024 134 c HN 0.253 nan 8.230 nan 0.000 0.605 135 S N 0.959 116.567 115.700 -0.153 0.000 2.437 135 S HA 0.304 4.775 4.470 0.000 0.000 0.305 135 S C 0.055 174.632 174.600 -0.038 0.000 1.109 135 S CA -0.382 57.725 58.200 -0.155 0.000 1.099 135 S CB 0.740 63.910 63.200 -0.050 0.000 1.004 135 S HN 0.438 nan 8.310 nan 0.000 0.475 136 K N 1.936 122.285 120.400 -0.085 0.000 3.602 136 K HA -0.240 4.080 4.320 0.000 0.000 0.274 136 K C -0.863 175.708 176.600 -0.049 0.000 0.864 136 K CA 0.992 57.290 56.287 0.018 0.000 0.682 136 K CB -0.730 31.753 32.500 -0.028 0.000 1.576 136 K HN 0.808 nan 8.250 nan 0.000 0.447 137 Y N -2.095 118.232 120.300 0.045 0.000 2.498 137 Y HA 0.005 4.556 4.550 0.000 0.000 0.298 137 Y C 0.798 176.762 175.900 0.107 0.000 0.994 137 Y CA -0.190 57.944 58.100 0.056 0.000 0.958 137 Y CB 0.363 38.819 38.460 -0.006 0.000 1.402 137 Y HN 0.434 nan 8.280 nan 0.000 0.581 138 H N -0.787 118.346 119.070 0.105 0.000 2.921 138 H HA -0.211 4.345 4.556 0.000 0.000 0.281 138 H C 1.732 177.068 175.328 0.013 0.000 1.165 138 H CA 0.824 56.895 56.048 0.038 0.000 1.151 138 H CB -1.344 28.426 29.762 0.014 0.000 1.311 138 H HN 0.340 nan 8.280 nan 0.000 0.361 139 V N -0.025 119.933 119.914 0.074 0.000 2.380 139 V HA -0.252 3.868 4.120 0.000 0.000 0.251 139 V C 2.027 178.075 176.094 -0.076 0.000 1.063 139 V CA 3.064 65.354 62.300 -0.016 0.000 1.055 139 V CB -0.340 31.433 31.823 -0.084 0.000 0.657 139 V HN 0.944 nan 8.190 nan 0.000 0.455 140 G N -0.816 107.961 108.800 -0.039 0.000 2.313 140 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 140 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 140 G C 0.292 175.254 174.900 0.103 0.000 1.023 140 G CA 0.498 45.619 45.100 0.035 0.000 0.626 140 G HN 1.662 nan 8.290 nan 0.000 0.503 141 H N -2.394 116.669 119.070 -0.012 0.000 2.915 141 H HA 0.448 5.004 4.556 0.000 0.000 0.263 141 H C -1.957 173.367 175.328 -0.005 0.000 1.373 141 H CA -0.150 55.891 56.048 -0.011 0.000 1.354 141 H CB 0.671 30.443 29.762 0.016 0.000 1.866 141 H HN 0.639 nan 8.280 nan 0.000 0.479 142 V N 2.072 122.054 119.914 0.114 0.000 2.409 142 V HA 0.154 4.274 4.120 0.000 0.000 0.291 142 V C 0.192 176.469 176.094 0.304 0.000 1.020 142 V CA -0.680 61.690 62.300 0.117 0.000 0.848 142 V CB 1.373 33.266 31.823 0.118 0.000 0.990 142 V HN 0.663 nan 8.190 nan 0.000 0.430 143 D N 3.436 123.980 120.400 0.241 0.000 2.458 143 D HA 0.360 5.000 4.640 0.000 0.000 0.243 143 D C -0.137 176.230 176.300 0.111 0.000 1.146 143 D CA 0.611 54.729 54.000 0.197 0.000 0.877 143 D CB 1.771 42.665 40.800 0.157 0.000 1.176 143 D HN 0.484 nan 8.370 nan 0.000 0.461 144 V N -0.440 119.496 119.914 0.037 0.000 3.159 144 V HA 0.724 4.844 4.120 0.000 0.000 0.308 144 V C -0.187 175.859 176.094 -0.081 0.000 1.190 144 V CA -1.059 61.213 62.300 -0.046 0.000 1.037 144 V CB 1.963 33.694 31.823 -0.153 0.000 1.060 144 V HN 0.591 nan 8.190 nan 0.000 0.437 145 T N -1.143 113.375 114.554 -0.061 0.000 2.861 145 T HA 0.739 5.089 4.350 0.000 0.000 0.287 145 T C -0.948 173.723 174.700 -0.047 0.000 1.003 145 T CA -0.523 61.568 62.100 -0.016 0.000 0.977 145 T CB 1.257 70.182 68.868 0.095 0.000 0.996 145 T HN 0.608 nan 8.240 nan 0.000 0.448 146 Y N 1.444 121.675 120.300 -0.115 0.000 2.480 146 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 146 Y C 1.660 177.307 175.900 -0.422 0.000 1.220 146 Y CA 0.090 58.050 58.100 -0.232 0.000 1.430 146 Y CB -0.101 38.253 38.460 -0.176 0.000 1.311 146 Y HN 1.012 nan 8.280 nan 0.000 0.575 147 G N 2.036 110.431 108.800 -0.676 0.000 2.781 147 G HA2 0.167 4.127 3.960 0.000 0.000 0.157 147 G HA3 0.167 4.127 3.960 0.000 0.000 0.157 147 G C -2.225 172.405 174.900 -0.449 0.000 1.823 147 G CA -0.326 43.993 45.100 -1.301 0.000 0.932 147 G HN 0.537 nan 8.290 nan 0.000 0.398 148 P HA 0.489 nan 4.420 nan 0.000 0.298 148 P C -1.547 175.703 177.300 -0.084 0.000 1.314 148 P CA -0.360 62.682 63.100 -0.097 0.000 0.854 148 P CB 1.951 33.644 31.700 -0.011 0.000 1.019 149 D N 0.030 120.395 120.400 -0.058 0.000 2.815 149 D HA -0.090 4.550 4.640 0.000 0.000 0.190 149 D C 0.422 176.681 176.300 -0.068 0.000 1.173 149 D CA 0.247 54.217 54.000 -0.050 0.000 0.743 149 D CB -1.290 39.484 40.800 -0.043 0.000 0.447 149 D HN 0.370 nan 8.370 nan 0.000 0.312 150 T N -1.084 113.437 114.554 -0.055 0.000 3.043 150 T HA 0.117 4.468 4.350 0.000 0.000 0.263 150 T C 1.330 176.008 174.700 -0.036 0.000 1.094 150 T CA 2.389 64.456 62.100 -0.056 0.000 1.127 150 T CB 0.322 69.160 68.868 -0.048 0.000 0.905 150 T HN 0.568 nan 8.240 nan 0.000 0.490 151 S N -2.137 113.550 115.700 -0.022 0.000 6.768 151 S HA 0.451 4.921 4.470 0.000 0.000 0.077 151 S C 1.274 175.874 174.600 0.001 0.000 1.316 151 S CA 0.581 58.775 58.200 -0.010 0.000 1.269 151 S CB -0.338 62.859 63.200 -0.004 0.000 1.717 151 S HN 1.282 nan 8.310 nan 0.000 0.552 152 G N 2.720 111.527 108.800 0.011 0.000 2.545 152 G HA2 0.028 3.988 3.960 0.000 0.000 0.240 152 G HA3 0.028 3.988 3.960 0.000 0.000 0.240 152 G C 0.072 174.991 174.900 0.032 0.000 1.172 152 G CA 1.031 46.146 45.100 0.025 0.000 0.949 152 G HN 1.263 nan 8.290 nan 0.000 0.574 153 K N -1.775 118.650 120.400 0.041 0.000 3.398 153 K HA -0.060 4.261 4.320 0.000 0.000 0.295 153 K C -1.199 175.441 176.600 0.066 0.000 3.018 153 K CA 0.498 56.812 56.287 0.046 0.000 1.588 153 K CB -0.959 31.568 32.500 0.045 0.000 3.198 153 K HN 0.544 nan 8.250 nan 0.000 0.262 154 D N 3.799 124.254 120.400 0.092 0.000 3.061 154 D HA -0.056 4.584 4.640 0.000 0.000 0.226 154 D C 1.426 177.811 176.300 0.143 0.000 1.168 154 D CA 0.689 54.771 54.000 0.137 0.000 0.822 154 D CB 0.605 41.531 40.800 0.210 0.000 1.152 154 D HN 0.290 nan 8.370 nan 0.000 0.555 155 V N 2.812 122.799 119.914 0.122 0.000 2.428 155 V HA -0.348 3.772 4.120 0.000 0.000 0.255 155 V C 1.972 178.151 176.094 0.142 0.000 1.080 155 V CA 1.673 64.035 62.300 0.104 0.000 1.083 155 V CB -0.774 31.105 31.823 0.092 0.000 0.665 155 V HN 0.533 nan 8.190 nan 0.000 0.461 156 F N 1.231 121.230 119.950 0.082 0.000 2.026 156 F HA -0.232 4.295 4.527 0.000 0.000 0.296 156 F C 2.664 178.557 175.800 0.155 0.000 1.133 156 F CA 2.234 60.312 58.000 0.128 0.000 1.188 156 F CB -0.680 38.384 39.000 0.106 0.000 0.968 156 F HN 0.084 nan 8.300 nan 0.000 0.476 157 Q N 0.639 120.418 119.800 -0.036 0.000 2.082 157 Q HA -0.301 4.039 4.340 0.000 0.000 0.211 157 Q C 2.230 178.156 176.000 -0.124 0.000 1.002 157 Q CA 2.497 58.229 55.803 -0.118 0.000 0.868 157 Q CB -0.635 28.142 28.738 0.066 0.000 0.931 157 Q HN 0.543 nan 8.270 nan 0.000 0.414 158 K N 0.477 120.854 120.400 -0.038 0.000 2.280 158 K HA -0.120 4.200 4.320 0.000 0.000 0.202 158 K C 2.068 178.665 176.600 -0.005 0.000 1.047 158 K CA 0.849 57.133 56.287 -0.006 0.000 0.942 158 K CB 0.031 32.542 32.500 0.020 0.000 0.739 158 K HN 0.187 nan 8.250 nan 0.000 0.457 159 K N 0.781 121.133 120.400 -0.080 0.000 2.021 159 K HA -0.087 4.234 4.320 0.000 0.000 0.205 159 K C 2.121 178.681 176.600 -0.067 0.000 1.047 159 K CA 0.738 56.944 56.287 -0.135 0.000 0.943 159 K CB -0.036 32.285 32.500 -0.299 0.000 0.725 159 K HN 0.027 nan 8.250 nan 0.000 0.439 160 K N 1.534 121.872 120.400 -0.103 0.000 1.971 160 K HA -0.161 4.160 4.320 0.000 0.000 0.221 160 K C 2.218 178.845 176.600 0.045 0.000 1.050 160 K CA 1.413 57.711 56.287 0.019 0.000 0.967 160 K CB -0.355 32.004 32.500 -0.234 0.000 0.733 160 K HN -0.008 nan 8.250 nan 0.000 0.445 161 L N 0.462 121.685 121.223 -0.001 0.000 2.089 161 L HA -0.233 4.107 4.340 0.000 0.000 0.213 161 L C 2.478 179.361 176.870 0.022 0.000 1.079 161 L CA 1.714 56.570 54.840 0.027 0.000 0.758 161 L CB -0.719 41.354 42.059 0.022 0.000 0.891 161 L HN 0.553 nan 8.230 nan 0.000 0.433 162 G N -1.463 107.345 108.800 0.013 0.000 2.484 162 G HA2 -0.318 3.643 3.960 0.000 0.000 0.215 162 G HA3 -0.318 3.643 3.960 0.000 0.000 0.215 162 G C 1.751 176.511 174.900 -0.233 0.000 1.219 162 G CA 0.797 45.842 45.100 -0.092 0.000 0.791 162 G HN 0.452 nan 8.290 nan 0.000 0.550 163 c N 0.012 118.612 118.600 -0.000 0.000 2.359 163 c HA -0.176 4.395 4.570 0.000 0.000 0.279 163 c C 2.854 177.030 174.090 0.143 0.000 1.191 163 c CA 1.940 58.340 56.329 0.118 0.000 1.764 163 c CB -1.093 41.598 42.510 0.301 0.000 2.026 163 c HN 0.641 nan 8.230 nan 0.000 0.442 164 Q N -0.595 119.292 119.800 0.146 0.000 2.224 164 Q HA -0.296 4.044 4.340 0.000 0.000 0.213 164 Q C 1.928 177.977 176.000 0.082 0.000 0.998 164 Q CA 2.499 58.374 55.803 0.119 0.000 0.895 164 Q CB -0.327 28.464 28.738 0.089 0.000 0.926 164 Q HN 0.792 nan 8.270 nan 0.000 0.417 165 L N -0.315 120.946 121.223 0.064 0.000 1.961 165 L HA -0.156 4.184 4.340 0.000 0.000 0.209 165 L C 2.044 178.972 176.870 0.097 0.000 1.075 165 L CA 1.519 56.406 54.840 0.078 0.000 0.749 165 L CB -0.497 41.608 42.059 0.076 0.000 0.890 165 L HN 0.311 nan 8.230 nan 0.000 0.433 166 L N 0.007 121.283 121.223 0.087 0.000 2.123 166 L HA -0.290 4.050 4.340 0.000 0.000 0.217 166 L C 2.530 179.534 176.870 0.223 0.000 1.081 166 L CA 1.511 56.478 54.840 0.211 0.000 0.772 166 L CB -1.541 40.645 42.059 0.211 0.000 0.890 166 L HN 0.611 nan 8.230 nan 0.000 0.437 167 G N -0.167 108.741 108.800 0.180 0.000 2.505 167 G HA2 -0.388 3.572 3.960 0.000 0.000 0.220 167 G HA3 -0.388 3.572 3.960 0.000 0.000 0.220 167 G C 1.639 176.442 174.900 -0.162 0.000 1.145 167 G CA 1.429 46.491 45.100 -0.064 0.000 0.761 167 G HN 0.291 nan 8.290 nan 0.000 0.571 168 K N -0.485 119.845 120.400 -0.116 0.000 2.044 168 K HA -0.038 4.283 4.320 0.000 0.000 0.204 168 K C 2.160 178.671 176.600 -0.147 0.000 1.049 168 K CA 1.000 57.141 56.287 -0.242 0.000 0.945 168 K CB -0.618 31.597 32.500 -0.474 0.000 0.724 168 K HN 0.326 nan 8.250 nan 0.000 0.440 169 Y N 1.955 122.203 120.300 -0.087 0.000 2.053 169 Y HA -0.330 4.220 4.550 0.000 0.000 0.277 169 Y C 2.035 177.906 175.900 -0.048 0.000 1.159 169 Y CA 2.555 60.655 58.100 -0.001 0.000 1.125 169 Y CB -0.601 37.889 38.460 0.049 0.000 0.969 169 Y HN 0.078 nan 8.280 nan 0.000 0.492 170 K N -0.098 120.059 120.400 -0.405 0.000 2.077 170 K HA -0.345 3.975 4.320 0.000 0.000 0.213 170 K C 2.311 178.683 176.600 -0.379 0.000 1.051 170 K CA 2.256 58.252 56.287 -0.486 0.000 0.929 170 K CB -0.453 31.823 32.500 -0.373 0.000 0.715 170 K HN 0.556 nan 8.250 nan 0.000 0.451 171 Q N 0.206 119.827 119.800 -0.297 0.000 2.083 171 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 171 Q C 2.115 177.998 176.000 -0.196 0.000 0.969 171 Q CA 1.067 56.730 55.803 -0.234 0.000 0.838 171 Q CB 0.088 28.692 28.738 -0.222 0.000 0.900 171 Q HN 0.363 nan 8.270 nan 0.000 0.436 172 I N 0.743 121.198 120.570 -0.191 0.000 2.339 172 I HA -0.173 3.997 4.170 0.000 0.000 0.245 172 I C 2.457 178.495 176.117 -0.131 0.000 1.096 172 I CA 0.415 61.643 61.300 -0.120 0.000 1.408 172 I CB -1.031 36.945 38.000 -0.040 0.000 1.092 172 I HN 0.187 nan 8.210 nan 0.000 0.423 173 I N 1.709 122.162 120.570 -0.196 0.000 2.300 173 I HA -0.312 3.858 4.170 0.000 0.000 0.252 173 I C 2.486 178.517 176.117 -0.143 0.000 1.119 173 I CA 1.699 62.883 61.300 -0.194 0.000 1.384 173 I CB -0.380 37.376 38.000 -0.406 0.000 1.062 173 I HN 0.177 nan 8.210 nan 0.000 0.426 174 A N -0.951 121.775 122.820 -0.157 0.000 1.972 174 A HA -0.129 4.191 4.320 0.000 0.000 0.219 174 A C 2.326 179.888 177.584 -0.037 0.000 1.169 174 A CA 2.050 54.029 52.037 -0.096 0.000 0.635 174 A CB -0.901 18.035 19.000 -0.107 0.000 0.810 174 A HN 0.326 nan 8.150 nan 0.000 0.446 175 V N -0.107 119.790 119.914 -0.027 0.000 2.331 175 V HA -0.149 3.971 4.120 0.000 0.000 0.242 175 V C 2.464 178.610 176.094 0.086 0.000 1.034 175 V CA 1.349 63.677 62.300 0.047 0.000 1.027 175 V CB -0.899 30.971 31.823 0.078 0.000 0.667 175 V HN 0.550 nan 8.190 nan 0.000 0.457 176 L N 0.486 121.688 121.223 -0.035 0.000 2.011 176 L HA -0.328 4.012 4.340 0.000 0.000 0.225 176 L C 2.749 179.720 176.870 0.168 0.000 1.084 176 L CA 2.069 56.880 54.840 -0.049 0.000 0.791 176 L CB -1.145 40.837 42.059 -0.128 0.000 0.898 176 L HN 0.415 nan 8.230 nan 0.000 0.440 177 A N -0.141 122.721 122.820 0.070 0.000 1.953 177 A HA -0.289 4.031 4.320 0.000 0.000 0.212 177 A C 1.663 179.294 177.584 0.079 0.000 1.250 177 A CA 1.762 53.828 52.037 0.048 0.000 0.726 177 A CB -0.911 18.091 19.000 0.004 0.000 0.837 177 A HN 0.558 nan 8.150 nan 0.000 0.481 178 Q N -0.283 119.559 119.800 0.070 0.000 2.800 178 Q HA 0.385 4.725 4.340 0.000 0.000 0.261 178 Q C 0.758 176.839 176.000 0.135 0.000 1.093 178 Q CA 0.103 55.951 55.803 0.076 0.000 0.943 178 Q CB -0.189 28.576 28.738 0.045 0.000 1.591 178 Q HN 0.632 nan 8.270 nan 0.000 0.429 179 A N 0.432 123.391 122.820 0.232 0.000 2.008 179 A HA 0.324 4.644 4.320 0.000 0.000 0.201 179 A C 0.322 178.124 177.584 0.363 0.000 1.794 179 A CA -0.112 52.110 52.037 0.309 0.000 0.952 179 A CB 0.375 19.645 19.000 0.450 0.000 1.147 179 A HN 0.469 nan 8.150 nan 0.000 0.589 180 F N 0.000 120.021 119.950 0.118 0.000 2.286 180 F HA 0.000 4.527 4.527 0.000 0.000 0.279 180 F CA 0.000 58.056 58.000 0.093 0.000 1.383 180 F CB 0.000 39.075 39.000 0.125 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574