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 1ezz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 T N 1.142 115.725 114.554 0.048 0.000 3.293 2 T HA -0.252 4.099 4.350 0.001 0.000 0.405 2 T C 0.430 175.180 174.700 0.085 0.000 0.771 2 T CA 1.970 64.099 62.100 0.048 0.000 2.106 2 T CB -1.020 67.865 68.868 0.028 0.000 1.671 2 T HN 0.728 nan 8.240 nan 0.000 0.595 3 H N -0.154 118.917 119.070 0.002 0.000 4.843 3 H HA 0.349 4.906 4.556 0.001 0.000 0.127 3 H C 0.296 175.625 175.328 0.002 0.000 1.386 3 H CA -0.021 56.028 56.048 0.002 0.000 1.034 3 H CB 0.385 30.149 29.762 0.003 0.000 1.573 3 H HN 0.436 nan 8.280 nan 0.000 0.331 4 D N 0.647 120.663 120.400 -0.640 0.000 2.277 4 D HA 0.162 4.802 4.640 0.001 0.000 0.249 4 D C -1.271 174.965 176.300 -0.107 0.000 1.134 4 D CA -0.035 53.714 54.000 -0.419 0.000 0.863 4 D CB 0.322 40.920 40.800 -0.335 0.000 1.143 4 D HN 0.360 nan 8.370 nan 0.000 0.458 5 N N 2.738 121.392 118.700 -0.077 0.000 2.272 5 N HA 0.522 5.263 4.740 0.001 0.000 0.305 5 N C -0.513 174.988 175.510 -0.015 0.000 1.103 5 N CA -0.799 52.236 53.050 -0.025 0.000 0.791 5 N CB 1.909 40.386 38.487 -0.018 0.000 1.356 5 N HN 0.207 nan 8.380 nan 0.000 0.486 6 K N 0.674 121.073 120.400 -0.002 0.000 1.829 6 K HA 0.699 5.019 4.320 0.001 0.000 0.259 6 K C -2.127 174.473 176.600 0.001 0.000 0.791 6 K CA -0.589 55.697 56.287 -0.002 0.000 0.608 6 K CB 0.732 33.232 32.500 0.001 0.000 2.080 6 K HN 0.407 nan 8.250 nan 0.000 0.695 7 L N -0.273 120.950 121.223 0.001 0.000 3.566 7 L HA 0.422 4.763 4.340 0.001 0.000 0.216 7 L C -0.624 176.245 176.870 -0.002 0.000 1.010 7 L CA -0.241 54.600 54.840 0.000 0.000 1.341 7 L CB 0.461 42.519 42.059 -0.001 0.000 1.688 7 L HN 0.509 nan 8.230 nan 0.000 0.708 8 Q N 0.013 119.812 119.800 -0.002 0.000 2.013 8 Q HA 0.520 4.861 4.340 0.001 0.000 0.158 8 Q C 0.021 176.017 176.000 -0.006 0.000 0.517 8 Q CA 0.416 56.216 55.803 -0.005 0.000 0.753 8 Q CB 0.295 29.029 28.738 -0.007 0.000 1.005 8 Q HN 0.260 nan 8.270 nan 0.000 0.393 9 V N 3.536 123.445 119.914 -0.009 0.000 3.160 9 V HA -0.178 3.942 4.120 0.001 0.000 0.282 9 V C -0.850 175.242 176.094 -0.004 0.000 1.305 9 V CA 0.961 63.255 62.300 -0.010 0.000 1.365 9 V CB -1.373 30.442 31.823 -0.013 0.000 0.790 9 V HN 0.401 nan 8.190 nan 0.000 0.420 10 E N 3.923 124.123 120.200 -0.000 0.000 2.274 10 E HA 0.770 5.120 4.350 0.001 0.000 0.269 10 E C -0.338 176.270 176.600 0.015 0.000 0.891 10 E CA -0.330 56.073 56.400 0.005 0.000 0.784 10 E CB 1.535 31.236 29.700 0.002 0.000 1.225 10 E HN 0.784 nan 8.360 nan 0.000 0.412 11 A N 2.835 125.670 122.820 0.024 0.000 2.340 11 A HA 0.656 4.977 4.320 0.001 0.000 0.268 11 A C 0.496 178.114 177.584 0.056 0.000 1.100 11 A CA -0.638 51.425 52.037 0.044 0.000 0.803 11 A CB -0.063 18.974 19.000 0.062 0.000 1.043 11 A HN 0.804 nan 8.150 nan 0.000 0.488 12 I N -1.874 118.735 120.570 0.065 0.000 4.439 12 I HA 0.433 4.604 4.170 0.001 0.000 0.331 12 I C 0.246 176.421 176.117 0.097 0.000 1.345 12 I CA -0.004 61.340 61.300 0.073 0.000 1.193 12 I CB 0.048 38.076 38.000 0.047 0.000 1.221 12 I HN 0.596 nan 8.210 nan 0.000 0.429 13 K N 1.007 121.466 120.400 0.098 0.000 3.558 13 K HA 0.312 4.633 4.320 0.001 0.000 0.437 13 K C -1.113 175.514 176.600 0.044 0.000 0.918 13 K CA -0.753 55.582 56.287 0.080 0.000 0.758 13 K CB 0.773 33.307 32.500 0.056 0.000 1.442 13 K HN -0.037 nan 8.250 nan 0.000 0.542 14 R N 0.784 121.295 120.500 0.019 0.000 2.419 14 R HA 0.484 4.825 4.340 0.001 0.000 0.305 14 R C -1.035 175.288 176.300 0.038 0.000 1.242 14 R CA 0.372 56.479 56.100 0.012 0.000 1.105 14 R CB -0.330 29.968 30.300 -0.003 0.000 1.116 14 R HN 0.593 nan 8.270 nan 0.000 0.523 15 G N 1.204 110.030 108.800 0.045 0.000 2.732 15 G HA2 0.143 4.104 3.960 0.001 0.000 0.296 15 G HA3 0.143 4.104 3.960 0.001 0.000 0.296 15 G C -1.199 173.725 174.900 0.041 0.000 1.448 15 G CA -0.463 44.668 45.100 0.053 0.000 0.911 15 G HN 0.261 nan 8.290 nan 0.000 0.528 16 T N 1.143 115.721 114.554 0.039 0.000 2.737 16 T HA 0.436 4.787 4.350 0.001 0.000 0.296 16 T C 0.202 174.901 174.700 -0.002 0.000 0.922 16 T CA 0.048 62.143 62.100 -0.007 0.000 1.079 16 T CB 0.997 69.835 68.868 -0.050 0.000 0.892 16 T HN 0.578 nan 8.240 nan 0.000 0.514 17 V N 5.313 125.223 119.914 -0.006 0.000 3.093 17 V HA 0.676 4.796 4.120 0.001 0.000 0.320 17 V C -0.807 175.283 176.094 -0.007 0.000 1.093 17 V CA -1.064 61.237 62.300 0.001 0.000 1.016 17 V CB 1.707 33.536 31.823 0.010 0.000 1.096 17 V HN 0.783 nan 8.190 nan 0.000 0.452 18 I N 3.036 123.605 120.570 -0.001 0.000 2.420 18 I HA 0.461 4.631 4.170 0.001 0.000 0.282 18 I C -1.218 174.905 176.117 0.009 0.000 1.019 18 I CA -0.378 60.921 61.300 -0.001 0.000 1.130 18 I CB 1.427 39.424 38.000 -0.006 0.000 1.262 18 I HN 0.513 nan 8.210 nan 0.000 0.454 19 D N 5.291 125.712 120.400 0.034 0.000 2.344 19 D HA 0.490 5.130 4.640 0.001 0.000 0.239 19 D C -0.864 175.521 176.300 0.142 0.000 1.064 19 D CA -0.016 54.008 54.000 0.040 0.000 0.829 19 D CB 0.569 41.412 40.800 0.071 0.000 1.129 19 D HN 0.564 nan 8.370 nan 0.000 0.506 20 H N 1.776 120.846 119.070 0.001 0.000 3.876 20 H HA -0.011 4.546 4.556 0.001 0.000 0.399 20 H C -1.323 174.007 175.328 0.003 0.000 1.172 20 H CA 0.086 56.135 56.048 0.002 0.000 1.364 20 H CB -1.085 28.676 29.762 -0.002 0.000 1.388 20 H HN 0.285 nan 8.280 nan 0.000 0.418 21 I N 4.221 124.824 120.570 0.056 0.000 2.439 21 I HA 0.336 4.506 4.170 0.001 0.000 0.285 21 I C -2.144 174.004 176.117 0.052 0.000 1.021 21 I CA -1.838 59.492 61.300 0.050 0.000 1.091 21 I CB 1.570 39.590 38.000 0.032 0.000 1.242 21 I HN 0.138 nan 8.210 nan 0.000 0.439 22 P HA 0.011 nan 4.420 nan 0.000 0.264 22 P C -0.292 177.041 177.300 0.054 0.000 1.179 22 P CA -0.063 63.070 63.100 0.056 0.000 0.763 22 P CB 0.463 32.196 31.700 0.055 0.000 0.806 23 A N 3.895 126.743 122.820 0.047 0.000 2.598 23 A HA -0.086 4.235 4.320 0.001 0.000 0.239 23 A C 0.929 178.547 177.584 0.058 0.000 1.032 23 A CA 0.466 52.530 52.037 0.045 0.000 0.760 23 A CB -0.551 18.471 19.000 0.035 0.000 0.946 23 A HN 0.696 nan 8.150 nan 0.000 0.512 24 Q N -0.122 119.720 119.800 0.069 0.000 2.416 24 Q HA -0.207 4.134 4.340 0.001 0.000 0.235 24 Q C 0.587 176.667 176.000 0.134 0.000 0.773 24 Q CA 1.793 57.656 55.803 0.099 0.000 1.286 24 Q CB -1.887 26.899 28.738 0.079 0.000 1.556 24 Q HN 0.892 nan 8.270 nan 0.000 0.650 25 I N -1.851 118.788 120.570 0.116 0.000 4.187 25 I HA 0.059 4.230 4.170 0.001 0.000 0.326 25 I C 2.072 178.247 176.117 0.096 0.000 1.302 25 I CA 0.676 62.044 61.300 0.112 0.000 1.196 25 I CB 0.127 38.186 38.000 0.097 0.000 1.095 25 I HN 0.214 nan 8.210 nan 0.000 0.411 26 G N 2.246 111.111 108.800 0.109 0.000 2.666 26 G HA2 -0.351 3.609 3.960 0.001 0.000 0.215 26 G HA3 -0.351 3.609 3.960 0.001 0.000 0.215 26 G C 1.505 176.473 174.900 0.112 0.000 1.294 26 G CA 1.116 46.274 45.100 0.096 0.000 0.811 26 G HN 0.413 nan 8.290 nan 0.000 0.594 27 F N 2.182 122.145 119.950 0.021 0.000 2.147 27 F HA -0.157 4.371 4.527 0.001 0.000 0.301 27 F C 2.490 178.308 175.800 0.030 0.000 1.084 27 F CA 2.290 60.303 58.000 0.022 0.000 1.268 27 F CB -0.233 38.778 39.000 0.019 0.000 1.009 27 F HN 0.211 nan 8.300 nan 0.000 0.486 28 K N 1.047 121.291 120.400 -0.259 0.000 2.020 28 K HA -0.211 4.110 4.320 0.001 0.000 0.212 28 K C 1.987 178.415 176.600 -0.287 0.000 1.050 28 K CA 2.408 58.484 56.287 -0.351 0.000 0.929 28 K CB -0.717 31.783 32.500 -0.001 0.000 0.714 28 K HN 0.516 nan 8.250 nan 0.000 0.443 29 L N 0.482 121.620 121.223 -0.142 0.000 1.956 29 L HA -0.267 4.074 4.340 0.001 0.000 0.216 29 L C 2.403 179.202 176.870 -0.118 0.000 1.073 29 L CA 1.794 56.563 54.840 -0.117 0.000 0.762 29 L CB -0.768 41.255 42.059 -0.060 0.000 0.889 29 L HN 0.255 nan 8.230 nan 0.000 0.433 30 L N -0.196 120.960 121.223 -0.112 0.000 2.230 30 L HA -0.290 4.050 4.340 0.001 0.000 0.217 30 L C 2.543 179.336 176.870 -0.129 0.000 1.090 30 L CA 1.731 56.521 54.840 -0.084 0.000 0.771 30 L CB -0.786 41.252 42.059 -0.034 0.000 0.892 30 L HN 0.488 nan 8.230 nan 0.000 0.438 31 S N -2.407 113.149 115.700 -0.240 0.000 2.497 31 S HA 0.114 4.585 4.470 0.001 0.000 0.221 31 S C 1.744 176.253 174.600 -0.152 0.000 1.037 31 S CA -0.304 57.773 58.200 -0.205 0.000 0.920 31 S CB 0.096 63.118 63.200 -0.297 0.000 0.800 31 S HN 0.123 nan 8.310 nan 0.000 0.505 32 L N 0.048 121.182 121.223 -0.149 0.000 2.071 32 L HA 0.422 4.763 4.340 0.001 0.000 0.201 32 L C 0.527 177.328 176.870 -0.116 0.000 1.076 32 L CA 1.324 56.098 54.840 -0.110 0.000 0.755 32 L CB -1.152 40.820 42.059 -0.145 0.000 0.915 32 L HN 0.353 nan 8.230 nan 0.000 0.445 33 F N 2.587 122.412 119.950 -0.208 0.000 2.441 33 F HA 0.165 4.693 4.527 0.001 0.000 0.337 33 F C 0.703 176.437 175.800 -0.109 0.000 1.182 33 F CA -1.176 56.729 58.000 -0.158 0.000 1.279 33 F CB -0.294 38.593 39.000 -0.188 0.000 1.614 33 F HN 0.062 nan 8.300 nan 0.000 0.574 34 K N 2.553 122.860 120.400 -0.155 0.000 2.355 34 K HA -0.190 4.131 4.320 0.001 0.000 0.238 34 K C 0.026 176.609 176.600 -0.030 0.000 1.303 34 K CA 0.644 56.873 56.287 -0.096 0.000 1.264 34 K CB -0.656 31.766 32.500 -0.129 0.000 0.752 34 K HN 0.656 nan 8.250 nan 0.000 0.542 35 L N 1.756 122.977 121.223 -0.003 0.000 2.445 35 L HA -0.084 4.257 4.340 0.001 0.000 0.207 35 L C 2.527 179.405 176.870 0.015 0.000 1.053 35 L CA 0.832 55.683 54.840 0.020 0.000 0.841 35 L CB -0.344 41.733 42.059 0.029 0.000 1.074 35 L HN 0.802 nan 8.230 nan 0.000 0.479 36 T N -2.824 111.737 114.554 0.011 0.000 2.962 36 T HA -0.207 4.144 4.350 0.001 0.000 0.270 36 T C 1.097 175.805 174.700 0.013 0.000 1.088 36 T CA 0.507 62.618 62.100 0.018 0.000 1.127 36 T CB -0.338 68.546 68.868 0.028 0.000 0.883 36 T HN 0.227 nan 8.240 nan 0.000 0.493 37 E N 2.815 123.017 120.200 0.002 0.000 2.323 37 E HA 0.126 4.476 4.350 0.001 0.000 0.313 37 E C -0.101 176.501 176.600 0.003 0.000 1.236 37 E CA -0.167 56.233 56.400 -0.001 0.000 1.333 37 E CB -0.536 29.156 29.700 -0.014 0.000 1.138 37 E HN 0.744 nan 8.360 nan 0.000 0.492 38 T N -1.690 112.869 114.554 0.010 0.000 2.647 38 T HA 0.312 4.663 4.350 0.001 0.000 0.295 38 T C -0.395 174.313 174.700 0.014 0.000 1.126 38 T CA -0.939 61.168 62.100 0.013 0.000 1.040 38 T CB 1.561 70.440 68.868 0.018 0.000 1.472 38 T HN -0.054 nan 8.240 nan 0.000 0.500 39 D N 0.388 120.797 120.400 0.015 0.000 2.992 39 D HA 0.321 4.962 4.640 0.001 0.000 0.372 39 D C -1.092 175.217 176.300 0.016 0.000 1.374 39 D CA -0.086 53.922 54.000 0.014 0.000 0.769 39 D CB 0.322 41.129 40.800 0.011 0.000 1.215 39 D HN 0.527 nan 8.370 nan 0.000 0.473 40 Q N 0.267 120.078 119.800 0.019 0.000 2.268 40 Q HA 0.392 4.733 4.340 0.001 0.000 0.266 40 Q C -0.537 175.477 176.000 0.023 0.000 1.006 40 Q CA -0.730 55.087 55.803 0.022 0.000 0.824 40 Q CB 2.307 31.060 28.738 0.025 0.000 1.306 40 Q HN -0.028 nan 8.270 nan 0.000 0.424 41 R N 1.984 122.498 120.500 0.023 0.000 3.342 41 R HA -0.130 4.211 4.340 0.001 0.000 0.216 41 R C -0.548 175.767 176.300 0.025 0.000 0.720 41 R CA 0.967 57.081 56.100 0.023 0.000 0.995 41 R CB -0.360 29.954 30.300 0.024 0.000 0.982 41 R HN 0.481 nan 8.270 nan 0.000 0.358 42 I N 2.227 122.812 120.570 0.024 0.000 2.509 42 I HA 0.270 4.441 4.170 0.001 0.000 0.293 42 I C 0.043 176.173 176.117 0.023 0.000 1.020 42 I CA -0.719 60.595 61.300 0.025 0.000 1.088 42 I CB 2.375 40.391 38.000 0.027 0.000 1.267 42 I HN 0.550 nan 8.210 nan 0.000 0.430 43 T N 3.800 118.367 114.554 0.022 0.000 2.985 43 T HA 0.596 4.947 4.350 0.001 0.000 0.315 43 T C -0.632 174.078 174.700 0.018 0.000 1.001 43 T CA -0.516 61.595 62.100 0.018 0.000 1.016 43 T CB 0.447 69.325 68.868 0.016 0.000 0.993 43 T HN 0.339 nan 8.240 nan 0.000 0.454 44 I N 2.563 123.146 120.570 0.021 0.000 2.306 44 I HA 0.480 4.651 4.170 0.001 0.000 0.288 44 I C 1.043 177.170 176.117 0.016 0.000 1.036 44 I CA -0.975 60.339 61.300 0.024 0.000 1.221 44 I CB 1.161 39.185 38.000 0.040 0.000 1.385 44 I HN 0.878 nan 8.210 nan 0.000 0.472 45 G N 7.929 116.733 108.800 0.007 0.000 3.636 45 G HA2 0.389 4.350 3.960 0.001 0.000 0.260 45 G HA3 0.389 4.350 3.960 0.001 0.000 0.260 45 G C 0.227 175.127 174.900 -0.000 0.000 1.014 45 G CA -0.450 44.649 45.100 -0.001 0.000 1.797 45 G HN 0.505 nan 8.290 nan 0.000 0.637 46 L N 0.900 122.131 121.223 0.013 0.000 2.477 46 L HA 0.135 4.476 4.340 0.001 0.000 0.272 46 L C 0.640 177.514 176.870 0.006 0.000 1.157 46 L CA -0.395 54.456 54.840 0.019 0.000 0.889 46 L CB 0.280 42.360 42.059 0.036 0.000 1.158 46 L HN 0.346 nan 8.230 nan 0.000 0.473 47 N N 2.061 120.763 118.700 0.004 0.000 2.861 47 N HA -0.131 4.610 4.740 0.001 0.000 0.247 47 N C -1.201 174.305 175.510 -0.007 0.000 1.117 47 N CA 0.458 53.507 53.050 -0.000 0.000 0.703 47 N CB -0.612 37.874 38.487 -0.001 0.000 1.052 47 N HN 0.326 nan 8.380 nan 0.000 0.555 48 L N 1.097 122.311 121.223 -0.016 0.000 2.317 48 L HA 0.562 4.903 4.340 0.001 0.000 0.281 48 L C -1.687 175.166 176.870 -0.029 0.000 1.024 48 L CA -1.316 53.511 54.840 -0.022 0.000 0.810 48 L CB 1.408 43.450 42.059 -0.028 0.000 1.240 48 L HN -0.037 nan 8.230 nan 0.000 0.427 49 P HA 0.041 nan 4.420 nan 0.000 0.267 49 P C -0.547 176.741 177.300 -0.021 0.000 1.200 49 P CA 0.016 63.111 63.100 -0.009 0.000 0.772 49 P CB 1.575 33.277 31.700 0.003 0.000 0.855 50 S N 0.649 116.346 115.700 -0.004 0.000 2.632 50 S HA 0.623 5.094 4.470 0.001 0.000 0.289 50 S C 0.418 175.053 174.600 0.058 0.000 1.115 50 S CA -0.572 57.633 58.200 0.008 0.000 0.889 50 S CB 0.957 64.148 63.200 -0.015 0.000 1.116 50 S HN 0.481 nan 8.310 nan 0.000 0.486 51 G N 1.666 110.515 108.800 0.081 0.000 3.401 51 G HA2 0.414 4.375 3.960 0.001 0.000 0.251 51 G HA3 0.414 4.375 3.960 0.001 0.000 0.251 51 G C -0.099 174.843 174.900 0.071 0.000 0.960 51 G CA -0.254 44.887 45.100 0.068 0.000 1.900 51 G HN 0.678 nan 8.290 nan 0.000 0.645 52 E N -0.831 119.413 120.200 0.072 0.000 3.068 52 E HA 0.142 4.493 4.350 0.001 0.000 0.156 52 E C 0.879 177.507 176.600 0.045 0.000 0.914 52 E CA -0.515 55.918 56.400 0.054 0.000 1.393 52 E CB -0.914 28.829 29.700 0.071 0.000 1.016 52 E HN 0.240 nan 8.360 nan 0.000 0.434 53 M N -0.872 118.754 119.600 0.044 0.000 2.937 53 M HA -0.163 4.318 4.480 0.001 0.000 0.191 53 M C -0.320 176.006 176.300 0.042 0.000 0.626 53 M CA 1.675 57.000 55.300 0.042 0.000 0.728 53 M CB -0.989 31.630 32.600 0.032 0.000 2.616 53 M HN 0.461 nan 8.290 nan 0.000 0.285 54 G N 1.605 110.434 108.800 0.048 0.000 2.470 54 G HA2 0.591 4.552 3.960 0.001 0.000 0.320 54 G HA3 0.591 4.552 3.960 0.001 0.000 0.320 54 G C -0.964 173.956 174.900 0.033 0.000 1.245 54 G CA -0.582 44.543 45.100 0.042 0.000 0.935 54 G HN 0.297 nan 8.290 nan 0.000 0.476 55 R N 1.832 122.345 120.500 0.020 0.000 2.357 55 R HA 0.412 4.753 4.340 0.001 0.000 0.296 55 R C -0.219 176.084 176.300 0.004 0.000 1.052 55 R CA -0.188 55.915 56.100 0.005 0.000 0.988 55 R CB 1.250 31.553 30.300 0.006 0.000 1.025 55 R HN 0.684 nan 8.270 nan 0.000 0.469 56 K N 2.138 122.530 120.400 -0.014 0.000 1.726 56 K HA 0.378 4.699 4.320 0.001 0.000 0.278 56 K C -1.152 175.439 176.600 -0.014 0.000 0.842 56 K CA -0.481 55.802 56.287 -0.006 0.000 0.597 56 K CB 0.095 32.596 32.500 0.001 0.000 2.677 56 K HN 0.383 nan 8.250 nan 0.000 0.945 57 D N 0.200 120.594 120.400 -0.011 0.000 2.252 57 D HA 0.529 5.169 4.640 0.001 0.000 0.245 57 D C -1.203 175.080 176.300 -0.028 0.000 1.009 57 D CA -0.394 53.604 54.000 -0.003 0.000 0.870 57 D CB 1.649 42.468 40.800 0.031 0.000 1.251 57 D HN 0.380 nan 8.370 nan 0.000 0.460 58 L N 2.036 123.247 121.223 -0.020 0.000 2.406 58 L HA 0.570 4.911 4.340 0.001 0.000 0.272 58 L C -1.585 175.284 176.870 -0.002 0.000 0.980 58 L CA -0.353 54.470 54.840 -0.028 0.000 0.831 58 L CB 1.220 43.253 42.059 -0.042 0.000 1.253 58 L HN 0.384 nan 8.230 nan 0.000 0.406 59 I N 5.159 125.730 120.570 0.002 0.000 2.460 59 I HA 0.354 4.525 4.170 0.001 0.000 0.277 59 I C -0.337 175.787 176.117 0.012 0.000 1.057 59 I CA -0.518 60.790 61.300 0.014 0.000 1.179 59 I CB 0.743 38.753 38.000 0.017 0.000 1.329 59 I HN 0.497 nan 8.210 nan 0.000 0.478 60 K N 6.686 127.094 120.400 0.014 0.000 2.263 60 K HA 0.527 4.848 4.320 0.001 0.000 0.282 60 K C -0.813 175.800 176.600 0.021 0.000 1.089 60 K CA -0.469 55.827 56.287 0.016 0.000 0.907 60 K CB 1.193 33.703 32.500 0.016 0.000 1.148 60 K HN 0.420 nan 8.250 nan 0.000 0.470 61 I N 2.651 123.235 120.570 0.022 0.000 2.390 61 I HA 0.146 4.317 4.170 0.001 0.000 0.283 61 I C 0.123 176.259 176.117 0.032 0.000 1.016 61 I CA -0.307 61.010 61.300 0.027 0.000 1.151 61 I CB 1.385 39.402 38.000 0.029 0.000 1.293 61 I HN 0.439 nan 8.210 nan 0.000 0.458 62 E N 5.080 125.300 120.200 0.034 0.000 2.313 62 E HA 0.394 4.744 4.350 0.001 0.000 0.272 62 E C -0.410 176.215 176.600 0.042 0.000 1.038 62 E CA -0.450 55.973 56.400 0.038 0.000 0.863 62 E CB 0.528 30.249 29.700 0.035 0.000 1.060 62 E HN 0.616 nan 8.360 nan 0.000 0.402 63 N N 0.783 119.514 118.700 0.052 0.000 2.791 63 N HA -0.128 4.613 4.740 0.001 0.000 0.250 63 N C -1.459 174.093 175.510 0.070 0.000 1.082 63 N CA 0.229 53.312 53.050 0.055 0.000 0.680 63 N CB -0.846 37.663 38.487 0.037 0.000 0.918 63 N HN 0.274 nan 8.380 nan 0.000 0.555 64 T N 0.403 115.020 114.554 0.105 0.000 2.977 64 T HA 0.378 4.729 4.350 0.001 0.000 0.345 64 T C -1.704 173.125 174.700 0.215 0.000 1.562 64 T CA -0.573 61.606 62.100 0.132 0.000 1.090 64 T CB 1.349 70.269 68.868 0.086 0.000 1.383 64 T HN 0.237 nan 8.240 nan 0.000 0.484 65 F N 2.858 122.815 119.950 0.011 0.000 2.403 65 F HA 0.606 5.133 4.527 0.001 0.000 0.355 65 F C -0.628 175.182 175.800 0.016 0.000 1.119 65 F CA -0.879 57.127 58.000 0.010 0.000 1.007 65 F CB 0.810 39.814 39.000 0.007 0.000 1.194 65 F HN 0.279 nan 8.300 nan 0.000 0.443 66 L N 4.730 125.941 121.223 -0.019 0.000 2.265 66 L HA 0.297 4.638 4.340 0.001 0.000 0.289 66 L C 0.531 177.381 176.870 -0.034 0.000 1.033 66 L CA -0.624 54.216 54.840 0.000 0.000 0.814 66 L CB 1.404 43.451 42.059 -0.020 0.000 1.203 66 L HN 0.530 nan 8.230 nan 0.000 0.423 67 S N 1.700 117.423 115.700 0.038 0.000 2.558 67 S HA -0.063 4.408 4.470 0.001 0.000 0.291 67 S C 1.358 175.950 174.600 -0.012 0.000 1.306 67 S CA -0.044 58.176 58.200 0.034 0.000 1.056 67 S CB 0.659 63.897 63.200 0.064 0.000 0.836 67 S HN 0.783 nan 8.310 nan 0.000 0.504 68 E N 3.066 123.255 120.200 -0.019 0.000 2.171 68 E HA -0.231 4.120 4.350 0.001 0.000 0.197 68 E C 1.020 177.601 176.600 -0.032 0.000 0.997 68 E CA 2.008 58.387 56.400 -0.035 0.000 0.810 68 E CB -0.240 29.447 29.700 -0.023 0.000 0.738 68 E HN 0.704 nan 8.360 nan 0.000 0.467 69 D N 1.032 121.427 120.400 -0.008 0.000 2.084 69 D HA -0.171 4.470 4.640 0.001 0.000 0.194 69 D C 2.106 178.390 176.300 -0.026 0.000 0.990 69 D CA 1.484 55.483 54.000 -0.002 0.000 0.826 69 D CB -0.385 40.433 40.800 0.030 0.000 0.971 69 D HN 0.344 nan 8.370 nan 0.000 0.453 70 Q N 0.503 120.301 119.800 -0.004 0.000 2.112 70 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 70 Q C 2.455 178.316 176.000 -0.232 0.000 0.987 70 Q CA 1.035 56.816 55.803 -0.036 0.000 0.858 70 Q CB -0.107 28.676 28.738 0.074 0.000 0.905 70 Q HN 0.136 nan 8.270 nan 0.000 0.420 71 V N 1.459 121.282 119.914 -0.151 0.000 2.332 71 V HA -0.281 3.840 4.120 0.001 0.000 0.248 71 V C 1.414 177.394 176.094 -0.190 0.000 1.055 71 V CA 2.042 64.242 62.300 -0.167 0.000 1.038 71 V CB -0.575 31.183 31.823 -0.107 0.000 0.651 71 V HN 0.366 nan 8.190 nan 0.000 0.450 72 D N -0.297 120.015 120.400 -0.147 0.000 2.263 72 D HA -0.130 4.511 4.640 0.001 0.000 0.208 72 D C 2.224 178.428 176.300 -0.160 0.000 0.971 72 D CA 0.756 54.685 54.000 -0.118 0.000 0.867 72 D CB -0.259 40.502 40.800 -0.065 0.000 0.929 72 D HN 0.456 nan 8.370 nan 0.000 0.492 73 Q N -0.173 119.449 119.800 -0.297 0.000 2.472 73 Q HA 0.055 4.395 4.340 0.001 0.000 0.208 73 Q C 2.197 177.919 176.000 -0.464 0.000 0.958 73 Q CA 0.205 55.773 55.803 -0.393 0.000 0.932 73 Q CB 0.061 28.379 28.738 -0.699 0.000 1.007 73 Q HN 0.390 nan 8.270 nan 0.000 0.508 74 L N -0.087 120.893 121.223 -0.404 0.000 2.162 74 L HA 0.020 4.360 4.340 0.001 0.000 0.205 74 L C 2.229 179.056 176.870 -0.071 0.000 1.086 74 L CA 0.629 55.296 54.840 -0.288 0.000 0.778 74 L CB -0.777 41.134 42.059 -0.247 0.000 0.928 74 L HN 0.057 nan 8.230 nan 0.000 0.446 75 A N 1.287 124.073 122.820 -0.057 0.000 2.428 75 A HA -0.340 3.980 4.320 0.001 0.000 0.232 75 A C 2.078 179.702 177.584 0.066 0.000 1.624 75 A CA 2.503 54.539 52.037 -0.002 0.000 0.985 75 A CB -1.315 17.675 19.000 -0.017 0.000 0.733 75 A HN 0.318 nan 8.150 nan 0.000 0.525 76 L N -2.238 119.038 121.223 0.088 0.000 2.125 76 L HA -0.392 3.949 4.340 0.001 0.000 0.234 76 L C 2.630 179.539 176.870 0.065 0.000 1.110 76 L CA 2.749 57.631 54.840 0.070 0.000 0.832 76 L CB -1.308 40.783 42.059 0.053 0.000 0.922 76 L HN 0.720 nan 8.230 nan 0.000 0.449 77 Y N -0.427 119.853 120.300 -0.033 0.000 2.117 77 Y HA 0.073 4.623 4.550 0.001 0.000 0.277 77 Y C 1.614 177.504 175.900 -0.017 0.000 1.104 77 Y CA 0.350 58.437 58.100 -0.022 0.000 1.089 77 Y CB -0.329 38.114 38.460 -0.029 0.000 0.999 77 Y HN 0.131 nan 8.280 nan 0.000 0.480 78 A N 2.043 124.967 122.820 0.173 0.000 2.280 78 A HA 0.294 4.615 4.320 0.001 0.000 0.320 78 A C -1.981 175.630 177.584 0.044 0.000 1.366 78 A CA -1.784 50.301 52.037 0.080 0.000 0.938 78 A CB -0.223 18.806 19.000 0.047 0.000 1.157 78 A HN 0.091 nan 8.150 nan 0.000 0.536 79 P HA -0.191 nan 4.420 nan 0.000 0.212 79 P C 0.027 177.327 177.300 -0.000 0.000 1.027 79 P CA 1.009 64.118 63.100 0.015 0.000 0.913 79 P CB 0.047 31.756 31.700 0.014 0.000 0.573 80 Q N 0.126 119.924 119.800 -0.003 0.000 2.516 80 Q HA 0.304 4.645 4.340 0.001 0.000 0.245 80 Q C 0.814 176.807 176.000 -0.011 0.000 0.958 80 Q CA -0.016 55.777 55.803 -0.017 0.000 0.959 80 Q CB -1.493 27.227 28.738 -0.030 0.000 1.403 80 Q HN 0.256 nan 8.270 nan 0.000 0.405 81 A N 1.295 124.114 122.820 -0.002 0.000 2.407 81 A HA 0.385 4.706 4.320 0.001 0.000 0.257 81 A C 0.270 177.853 177.584 -0.002 0.000 1.131 81 A CA 0.252 52.295 52.037 0.010 0.000 0.803 81 A CB 0.358 19.351 19.000 -0.011 0.000 1.083 81 A HN 0.431 nan 8.150 nan 0.000 0.512 82 T N -1.233 113.326 114.554 0.010 0.000 3.295 82 T HA 0.483 4.834 4.350 0.001 0.000 0.331 82 T C -1.249 173.446 174.700 -0.009 0.000 1.142 82 T CA -0.455 61.643 62.100 -0.003 0.000 1.078 82 T CB 1.079 69.958 68.868 0.019 0.000 1.150 82 T HN 0.694 nan 8.240 nan 0.000 0.465 83 V N 3.267 123.158 119.914 -0.038 0.000 2.443 83 V HA 0.553 4.674 4.120 0.001 0.000 0.293 83 V C -0.899 175.151 176.094 -0.074 0.000 1.021 83 V CA -0.771 61.497 62.300 -0.054 0.000 0.848 83 V CB 1.760 33.539 31.823 -0.074 0.000 0.998 83 V HN 0.840 nan 8.190 nan 0.000 0.424 84 N N 3.519 122.182 118.700 -0.062 0.000 2.362 84 N HA 0.516 5.257 4.740 0.001 0.000 0.298 84 N C -0.489 174.964 175.510 -0.096 0.000 1.048 84 N CA -0.855 52.153 53.050 -0.071 0.000 0.858 84 N CB 1.440 39.909 38.487 -0.030 0.000 1.218 84 N HN 0.365 nan 8.380 nan 0.000 0.488 85 R N 2.004 122.422 120.500 -0.135 0.000 2.351 85 R HA 0.276 4.617 4.340 0.001 0.000 0.318 85 R C -0.473 175.808 176.300 -0.032 0.000 1.055 85 R CA -0.074 55.940 56.100 -0.142 0.000 0.968 85 R CB -0.306 29.886 30.300 -0.180 0.000 0.974 85 R HN 0.512 nan 8.270 nan 0.000 0.439 86 I N 2.246 122.818 120.570 0.003 0.000 2.466 86 I HA 0.287 4.458 4.170 0.001 0.000 0.289 86 I C -0.178 175.954 176.117 0.026 0.000 1.026 86 I CA -0.889 60.422 61.300 0.018 0.000 1.078 86 I CB 1.864 39.878 38.000 0.023 0.000 1.249 86 I HN 0.345 nan 8.210 nan 0.000 0.429 87 D N 5.554 125.952 120.400 -0.003 0.000 2.696 87 D HA 0.201 4.841 4.640 0.001 0.000 0.251 87 D C -0.097 176.116 176.300 -0.145 0.000 1.188 87 D CA -0.380 53.596 54.000 -0.039 0.000 0.876 87 D CB 1.185 41.976 40.800 -0.016 0.000 1.334 87 D HN 0.608 nan 8.370 nan 0.000 0.540 88 N N 4.457 123.024 118.700 -0.221 0.000 2.614 88 N HA -0.341 4.400 4.740 0.001 0.000 0.276 88 N C 0.114 175.117 175.510 -0.845 0.000 1.119 88 N CA 1.505 54.212 53.050 -0.572 0.000 0.742 88 N CB -1.578 36.569 38.487 -0.567 0.000 0.900 88 N HN 0.583 nan 8.380 nan 0.000 0.549 89 Y N -3.412 116.899 120.300 0.018 0.000 4.851 89 Y HA -0.399 4.151 4.550 0.001 0.000 0.233 89 Y C 0.319 176.228 175.900 0.015 0.000 0.988 89 Y CA 1.366 59.475 58.100 0.015 0.000 1.974 89 Y CB -1.892 36.575 38.460 0.013 0.000 1.524 89 Y HN 0.456 nan 8.280 nan 0.000 0.525 90 E N 0.581 120.779 120.200 -0.003 0.000 2.242 90 E HA 0.638 4.989 4.350 0.001 0.000 0.275 90 E C -0.276 176.333 176.600 0.014 0.000 1.002 90 E CA -0.686 55.727 56.400 0.022 0.000 0.841 90 E CB 1.631 31.319 29.700 -0.021 0.000 1.109 90 E HN 0.172 nan 8.360 nan 0.000 0.394 91 V N 2.675 122.603 119.914 0.025 0.000 2.567 91 V HA 0.236 4.357 4.120 0.001 0.000 0.289 91 V C 0.401 176.501 176.094 0.009 0.000 1.049 91 V CA -0.547 61.761 62.300 0.014 0.000 0.969 91 V CB 1.354 33.186 31.823 0.015 0.000 0.995 91 V HN 0.580 nan 8.190 nan 0.000 0.471 92 V N 0.357 120.275 119.914 0.006 0.000 2.925 92 V HA 0.807 4.927 4.120 0.001 0.000 0.361 92 V C 0.426 176.517 176.094 -0.004 0.000 1.361 92 V CA 0.095 62.404 62.300 0.015 0.000 1.184 92 V CB -0.014 31.837 31.823 0.046 0.000 1.245 92 V HN 1.243 nan 8.190 nan 0.000 0.575 93 G N 1.319 110.103 108.800 -0.026 0.000 2.146 93 G HA2 0.340 4.301 3.960 0.001 0.000 0.261 93 G HA3 0.340 4.301 3.960 0.001 0.000 0.261 93 G C -1.115 173.748 174.900 -0.060 0.000 1.745 93 G CA -0.759 44.311 45.100 -0.051 0.000 0.905 93 G HN 0.468 nan 8.290 nan 0.000 0.746 94 K N 1.102 121.473 120.400 -0.048 0.000 2.389 94 K HA 0.698 5.019 4.320 0.001 0.000 0.261 94 K C -0.341 176.227 176.600 -0.054 0.000 1.014 94 K CA -0.724 55.536 56.287 -0.045 0.000 0.920 94 K CB 1.547 34.030 32.500 -0.029 0.000 1.149 94 K HN 0.270 nan 8.250 nan 0.000 0.444 95 S N 3.838 119.498 115.700 -0.067 0.000 2.442 95 S HA 0.350 4.821 4.470 0.001 0.000 0.297 95 S C -0.595 173.971 174.600 -0.057 0.000 1.131 95 S CA -0.958 57.200 58.200 -0.070 0.000 1.092 95 S CB 1.190 64.332 63.200 -0.097 0.000 0.998 95 S HN 0.607 nan 8.310 nan 0.000 0.478 96 R N 2.174 122.643 120.500 -0.052 0.000 2.803 96 R HA 0.505 4.845 4.340 0.001 0.000 0.276 96 R C -3.189 173.081 176.300 -0.050 0.000 0.978 96 R CA -2.166 53.906 56.100 -0.047 0.000 0.939 96 R CB 1.077 31.351 30.300 -0.043 0.000 1.179 96 R HN 0.336 nan 8.270 nan 0.000 0.472 97 P HA 0.148 nan 4.420 nan 0.000 0.269 97 P C -1.085 176.189 177.300 -0.043 0.000 1.209 97 P CA 0.137 63.205 63.100 -0.053 0.000 0.776 97 P CB 0.807 32.478 31.700 -0.048 0.000 0.876 98 S N 0.609 116.283 115.700 -0.044 0.000 2.638 98 S HA 0.499 4.970 4.470 0.001 0.000 0.274 98 S C -1.003 173.577 174.600 -0.033 0.000 1.157 98 S CA -0.784 57.395 58.200 -0.034 0.000 0.826 98 S CB 0.878 64.060 63.200 -0.031 0.000 1.139 98 S HN 0.200 nan 8.310 nan 0.000 0.474 99 L N 3.177 124.385 121.223 -0.026 0.000 2.257 99 L HA 0.438 4.778 4.340 0.001 0.000 0.290 99 L C -2.057 174.806 176.870 -0.012 0.000 1.044 99 L CA -1.689 53.139 54.840 -0.020 0.000 0.810 99 L CB 1.036 43.083 42.059 -0.020 0.000 1.193 99 L HN 0.419 nan 8.230 nan 0.000 0.425 100 P HA 0.121 nan 4.420 nan 0.000 0.279 100 P C -0.031 177.279 177.300 0.017 0.000 1.239 100 P CA -0.408 62.695 63.100 0.004 0.000 0.789 100 P CB 1.162 32.865 31.700 0.006 0.000 0.933 101 E N 1.377 121.588 120.200 0.019 0.000 2.331 101 E HA -0.146 4.204 4.350 0.001 0.000 0.199 101 E C 0.611 177.236 176.600 0.042 0.000 1.008 101 E CA 0.890 57.305 56.400 0.025 0.000 0.843 101 E CB -0.046 29.665 29.700 0.019 0.000 0.761 101 E HN 0.491 nan 8.360 nan 0.000 0.507 102 R N 0.138 120.668 120.500 0.050 0.000 2.584 102 R HA 0.426 4.767 4.340 0.001 0.000 0.276 102 R C -1.083 175.272 176.300 0.090 0.000 1.046 102 R CA -0.721 55.424 56.100 0.076 0.000 0.906 102 R CB 1.305 31.645 30.300 0.066 0.000 1.215 102 R HN -0.113 nan 8.270 nan 0.000 0.449 103 I N 1.433 122.078 120.570 0.123 0.000 2.676 103 I HA 0.505 4.676 4.170 0.001 0.000 0.309 103 I C -0.766 175.463 176.117 0.188 0.000 0.990 103 I CA -0.216 61.166 61.300 0.136 0.000 1.168 103 I CB 1.935 39.995 38.000 0.100 0.000 1.343 103 I HN 0.853 nan 8.210 nan 0.000 0.482 104 D N 3.105 123.633 120.400 0.212 0.000 2.615 104 D HA 0.240 4.881 4.640 0.001 0.000 0.267 104 D C 0.107 176.504 176.300 0.161 0.000 1.236 104 D CA -0.342 53.776 54.000 0.196 0.000 0.839 104 D CB 1.824 42.712 40.800 0.147 0.000 1.380 104 D HN 0.524 nan 8.370 nan 0.000 0.433 105 N N -0.842 117.933 118.700 0.126 0.000 2.806 105 N HA -0.291 4.449 4.740 0.001 0.000 0.227 105 N C 1.434 176.983 175.510 0.066 0.000 0.807 105 N CA 2.294 55.382 53.050 0.063 0.000 1.400 105 N CB -1.207 37.249 38.487 -0.052 0.000 0.942 105 N HN 0.340 nan 8.380 nan 0.000 0.607 106 V N -2.549 117.415 119.914 0.083 0.000 2.426 106 V HA 0.211 4.332 4.120 0.001 0.000 0.242 106 V C 1.258 177.433 176.094 0.135 0.000 1.036 106 V CA 0.633 62.985 62.300 0.087 0.000 1.044 106 V CB -0.535 31.340 31.823 0.087 0.000 0.688 106 V HN 0.230 nan 8.190 nan 0.000 0.462 107 L N 1.556 122.866 121.223 0.145 0.000 2.485 107 L HA 0.248 4.588 4.340 0.001 0.000 0.275 107 L C -0.173 176.842 176.870 0.243 0.000 1.207 107 L CA 0.085 54.966 54.840 0.068 0.000 0.855 107 L CB 0.839 42.696 42.059 -0.336 0.000 1.114 107 L HN 0.098 nan 8.230 nan 0.000 0.485 108 V N 2.268 122.296 119.914 0.191 0.000 2.427 108 V HA 0.130 4.250 4.120 0.001 0.000 0.286 108 V C 0.167 176.490 176.094 0.380 0.000 1.034 108 V CA -0.737 61.726 62.300 0.272 0.000 0.893 108 V CB 1.643 33.547 31.823 0.134 0.000 0.982 108 V HN 0.912 nan 8.190 nan 0.000 0.452 109 C N 8.051 127.618 119.300 0.446 0.000 2.653 109 C HA 0.244 4.705 4.460 0.001 0.000 0.421 109 C C -0.594 174.494 174.990 0.163 0.000 1.334 109 C CA -0.797 58.383 59.018 0.269 0.000 1.885 109 C CB 0.564 28.297 27.740 -0.012 0.000 2.645 109 C HN 0.827 nan 8.230 nan 0.000 0.601 110 P HA -0.039 nan 4.420 nan 0.000 0.218 110 P C 0.036 177.373 177.300 0.061 0.000 1.152 110 P CA 0.745 63.721 63.100 -0.206 0.000 0.826 110 P CB -0.206 31.104 31.700 -0.651 0.000 0.790 111 N N 0.258 119.061 118.700 0.172 0.000 2.418 111 N HA -0.069 4.672 4.740 0.001 0.000 0.277 111 N C 1.239 176.930 175.510 0.302 0.000 1.317 111 N CA 0.500 53.721 53.050 0.286 0.000 0.922 111 N CB -0.091 38.585 38.487 0.315 0.000 1.194 111 N HN -0.176 nan 8.380 nan 0.000 0.485 112 S N 3.231 119.071 115.700 0.233 0.000 2.419 112 S HA -0.140 4.330 4.470 0.001 0.000 0.233 112 S C 0.737 175.490 174.600 0.255 0.000 1.016 112 S CA 0.764 59.102 58.200 0.229 0.000 0.974 112 S CB -0.192 63.067 63.200 0.097 0.000 0.786 112 S HN 0.662 nan 8.310 nan 0.000 0.492 113 N N 0.958 119.751 118.700 0.155 0.000 3.083 113 N HA 0.272 5.013 4.740 0.001 0.000 0.260 113 N C -1.648 173.883 175.510 0.034 0.000 1.163 113 N CA -0.136 52.968 53.050 0.090 0.000 1.060 113 N CB 0.109 38.634 38.487 0.064 0.000 1.345 113 N HN 0.254 nan 8.380 nan 0.000 0.515 114 C N 3.056 122.332 119.300 -0.041 0.000 2.551 114 C HA 0.396 4.857 4.460 0.001 0.000 0.332 114 C C 1.638 176.476 174.990 -0.255 0.000 1.139 114 C CA -0.883 58.017 59.018 -0.196 0.000 1.328 114 C CB -0.061 27.466 27.740 -0.355 0.000 1.903 114 C HN 0.662 nan 8.230 nan 0.000 0.459 115 I N 4.077 124.525 120.570 -0.203 0.000 2.530 115 I HA -0.136 4.035 4.170 0.001 0.000 0.257 115 I C 2.442 178.380 176.117 -0.299 0.000 1.179 115 I CA 2.343 63.519 61.300 -0.207 0.000 1.440 115 I CB 0.170 38.053 38.000 -0.195 0.000 1.087 115 I HN 0.888 nan 8.210 nan 0.000 0.440 116 S N -0.117 115.320 115.700 -0.439 0.000 2.372 116 S HA -0.322 4.148 4.470 0.001 0.000 0.227 116 S C 2.082 176.564 174.600 -0.198 0.000 1.044 116 S CA 1.768 59.706 58.200 -0.437 0.000 1.050 116 S CB -0.988 61.967 63.200 -0.409 0.000 0.901 116 S HN 0.526 nan 8.310 nan 0.000 0.447 117 H N 2.201 121.223 119.070 -0.081 0.000 2.489 117 H HA 0.287 4.843 4.556 0.000 0.000 0.295 117 H C 1.381 176.681 175.328 -0.047 0.000 1.082 117 H CA 0.945 56.966 56.048 -0.045 0.000 1.295 117 H CB -0.504 29.244 29.762 -0.025 0.000 1.380 117 H HN 0.654 nan 8.280 nan 0.000 0.548 118 A N 0.696 123.538 122.820 0.036 0.000 2.795 118 A HA 0.306 4.627 4.320 0.001 0.000 0.282 118 A C -0.394 177.169 177.584 -0.034 0.000 0.964 118 A CA -0.395 51.647 52.037 0.007 0.000 1.045 118 A CB 0.779 19.787 19.000 0.012 0.000 1.174 118 A HN 0.035 nan 8.150 nan 0.000 0.493 119 E N 0.713 120.878 120.200 -0.058 0.000 2.392 119 E HA 0.336 4.687 4.350 0.001 0.000 0.279 119 E C -3.048 173.512 176.600 -0.066 0.000 0.964 119 E CA -1.552 54.802 56.400 -0.077 0.000 0.777 119 E CB 1.906 31.526 29.700 -0.134 0.000 1.249 119 E HN 0.138 nan 8.360 nan 0.000 0.449 120 P HA 0.127 nan 4.420 nan 0.000 0.260 120 P C -0.114 177.170 177.300 -0.028 0.000 1.651 120 P CA 0.023 63.106 63.100 -0.028 0.000 1.139 120 P CB 0.053 31.742 31.700 -0.018 0.000 1.756 121 V N -0.157 119.739 119.914 -0.029 0.000 3.189 121 V HA 0.807 4.928 4.120 0.001 0.000 0.312 121 V C -0.691 175.432 176.094 0.047 0.000 1.452 121 V CA -0.895 61.409 62.300 0.007 0.000 1.006 121 V CB 1.586 33.383 31.823 -0.044 0.000 1.083 121 V HN 0.263 nan 8.190 nan 0.000 0.481 122 S N -0.401 115.375 115.700 0.127 0.000 2.537 122 S HA 0.607 5.078 4.470 0.001 0.000 0.270 122 S C -0.740 174.005 174.600 0.241 0.000 1.142 122 S CA -0.475 57.810 58.200 0.141 0.000 0.870 122 S CB 1.701 64.958 63.200 0.095 0.000 1.112 122 S HN 0.995 nan 8.310 nan 0.000 0.466 123 S N 2.245 118.082 115.700 0.230 0.000 2.515 123 S HA 0.342 4.813 4.470 0.001 0.000 0.285 123 S C 0.104 174.868 174.600 0.273 0.000 1.265 123 S CA -0.260 58.121 58.200 0.301 0.000 1.079 123 S CB 0.425 63.880 63.200 0.425 0.000 0.877 123 S HN 0.646 nan 8.310 nan 0.000 0.493 124 S N 3.358 119.142 115.700 0.139 0.000 2.620 124 S HA 0.554 5.024 4.470 0.001 0.000 0.244 124 S C -0.281 174.311 174.600 -0.013 0.000 1.192 124 S CA -0.712 57.539 58.200 0.084 0.000 1.148 124 S CB -0.116 63.044 63.200 -0.066 0.000 1.106 124 S HN 0.403 nan 8.310 nan 0.000 0.474 125 F N 3.162 123.122 119.950 0.017 0.000 2.483 125 F HA 0.857 5.385 4.527 0.001 0.000 0.187 125 F C 1.267 177.075 175.800 0.013 0.000 0.976 125 F CA 0.412 58.432 58.000 0.033 0.000 0.973 125 F CB -0.262 38.783 39.000 0.076 0.000 2.047 125 F HN 0.727 nan 8.300 nan 0.000 0.701 126 A N -1.096 121.901 122.820 0.294 0.000 2.571 126 A HA 0.580 4.900 4.320 0.001 0.000 0.296 126 A C -2.100 175.572 177.584 0.147 0.000 1.005 126 A CA -0.769 51.358 52.037 0.151 0.000 0.682 126 A CB 0.427 19.487 19.000 0.099 0.000 1.292 126 A HN 0.293 nan 8.150 nan 0.000 0.420 127 V N 0.894 120.862 119.914 0.089 0.000 2.540 127 V HA 0.838 4.958 4.120 0.001 0.000 0.302 127 V C 0.007 176.126 176.094 0.040 0.000 1.035 127 V CA -0.641 61.698 62.300 0.064 0.000 0.873 127 V CB 1.553 33.401 31.823 0.043 0.000 0.992 127 V HN 0.954 nan 8.190 nan 0.000 0.428 128 R N 2.177 122.697 120.500 0.033 0.000 2.774 128 R HA 0.774 5.115 4.340 0.001 0.000 0.272 128 R C -1.432 174.866 176.300 -0.003 0.000 1.000 128 R CA -1.131 54.980 56.100 0.017 0.000 0.906 128 R CB 2.722 33.037 30.300 0.025 0.000 1.227 128 R HN 0.615 nan 8.270 nan 0.000 0.468 129 K N 1.395 121.786 120.400 -0.014 0.000 2.422 129 K HA 0.532 4.852 4.320 0.001 0.000 0.251 129 K C -1.410 175.176 176.600 -0.024 0.000 0.933 129 K CA -0.645 55.621 56.287 -0.034 0.000 0.798 129 K CB 1.662 34.137 32.500 -0.042 0.000 1.238 129 K HN 0.524 nan 8.250 nan 0.000 0.428 130 R N 1.998 122.480 120.500 -0.030 0.000 2.774 130 R HA 0.641 4.981 4.340 0.001 0.000 0.272 130 R C 0.435 176.721 176.300 -0.023 0.000 1.000 130 R CA -0.411 55.679 56.100 -0.016 0.000 0.906 130 R CB 1.163 31.463 30.300 -0.001 0.000 1.227 130 R HN 0.676 nan 8.270 nan 0.000 0.468 131 A N 1.887 124.700 122.820 -0.012 0.000 2.018 131 A HA -0.349 3.972 4.320 0.001 0.000 0.250 131 A C 1.121 178.695 177.584 -0.017 0.000 2.130 131 A CA 2.620 54.650 52.037 -0.011 0.000 0.912 131 A CB -0.938 18.062 19.000 -0.000 0.000 0.799 131 A HN 0.937 nan 8.150 nan 0.000 0.504 132 N N -0.535 118.165 118.700 -0.000 0.000 2.214 132 N HA 0.158 4.899 4.740 0.001 0.000 0.214 132 N C -0.831 174.688 175.510 0.016 0.000 1.132 132 N CA 0.568 53.624 53.050 0.010 0.000 0.856 132 N CB 0.233 38.746 38.487 0.043 0.000 1.020 132 N HN 0.469 nan 8.380 nan 0.000 0.509 133 D N 1.010 121.393 120.400 -0.028 0.000 2.787 133 D HA 0.391 5.032 4.640 0.001 0.000 0.246 133 D C -0.805 175.391 176.300 -0.173 0.000 1.150 133 D CA -0.598 53.377 54.000 -0.040 0.000 0.864 133 D CB 1.902 42.772 40.800 0.116 0.000 1.481 133 D HN 0.120 nan 8.370 nan 0.000 0.509 134 I N 2.138 122.479 120.570 -0.380 0.000 2.337 134 I HA 0.558 4.729 4.170 0.001 0.000 0.285 134 I C 0.522 176.635 176.117 -0.006 0.000 1.041 134 I CA -1.058 60.117 61.300 -0.208 0.000 1.199 134 I CB 1.309 39.132 38.000 -0.294 0.000 1.370 134 I HN 0.284 nan 8.210 nan 0.000 0.470 135 A N 7.844 130.686 122.820 0.036 0.000 2.388 135 A HA 0.789 5.110 4.320 0.001 0.000 0.257 135 A C -0.345 177.312 177.584 0.123 0.000 1.095 135 A CA -0.221 51.875 52.037 0.098 0.000 0.791 135 A CB 0.455 19.500 19.000 0.075 0.000 1.029 135 A HN 0.787 nan 8.150 nan 0.000 0.489 136 L N 2.332 123.676 121.223 0.201 0.000 2.457 136 L HA 0.383 4.724 4.340 0.001 0.000 0.266 136 L C -0.096 177.033 176.870 0.431 0.000 0.979 136 L CA -0.264 54.748 54.840 0.288 0.000 0.857 136 L CB 1.616 43.808 42.059 0.221 0.000 1.213 136 L HN 0.792 nan 8.230 nan 0.000 0.418 137 K N 3.047 123.623 120.400 0.294 0.000 2.264 137 K HA 0.309 4.629 4.320 0.001 0.000 0.277 137 K C -0.120 176.539 176.600 0.099 0.000 1.067 137 K CA -0.523 55.882 56.287 0.196 0.000 0.900 137 K CB 1.156 33.705 32.500 0.082 0.000 1.124 137 K HN 0.686 nan 8.250 nan 0.000 0.469 138 C N 6.011 125.299 119.300 -0.020 0.000 2.523 138 C HA 0.027 4.487 4.460 0.001 0.000 0.406 138 C C 1.621 176.472 174.990 -0.232 0.000 1.449 138 C CA 0.003 58.797 59.018 -0.372 0.000 1.588 138 C CB -0.523 27.010 27.740 -0.345 0.000 2.514 138 C HN 1.096 nan 8.230 nan 0.000 0.606 139 K N 3.794 123.985 120.400 -0.348 0.000 2.283 139 K HA -0.126 4.195 4.320 0.001 0.000 0.202 139 K C 0.621 177.002 176.600 -0.364 0.000 1.048 139 K CA 1.681 57.751 56.287 -0.361 0.000 0.948 139 K CB -0.195 31.995 32.500 -0.516 0.000 0.742 139 K HN 0.833 nan 8.250 nan 0.000 0.458 140 Y N 1.334 121.553 120.300 -0.134 0.000 2.197 140 Y HA -0.057 4.495 4.550 0.002 0.000 0.281 140 Y C 2.964 178.813 175.900 -0.086 0.000 1.099 140 Y CA 0.511 58.546 58.100 -0.109 0.000 1.092 140 Y CB -0.928 37.449 38.460 -0.138 0.000 1.028 140 Y HN 0.341 nan 8.280 nan 0.000 0.489 141 C N -0.364 118.985 119.300 0.082 0.000 2.446 141 C HA 0.110 4.571 4.460 0.001 0.000 0.279 141 C C 0.877 175.876 174.990 0.014 0.000 1.366 141 C CA 0.354 59.395 59.018 0.039 0.000 1.763 141 C CB -1.144 26.621 27.740 0.042 0.000 1.929 141 C HN 0.703 nan 8.230 nan 0.000 0.509 142 E N -0.705 119.492 120.200 -0.004 0.000 3.057 142 E HA -0.169 4.182 4.350 0.001 0.000 0.296 142 E C -0.616 175.964 176.600 -0.034 0.000 0.943 142 E CA 0.523 56.910 56.400 -0.021 0.000 0.965 142 E CB -1.296 28.391 29.700 -0.022 0.000 1.485 142 E HN 0.689 nan 8.360 nan 0.000 0.417 143 K N 1.018 121.399 120.400 -0.031 0.000 2.185 143 K HA 0.355 4.676 4.320 0.001 0.000 0.269 143 K C -0.468 175.995 176.600 -0.228 0.000 0.987 143 K CA -0.272 55.909 56.287 -0.177 0.000 0.865 143 K CB 1.266 33.625 32.500 -0.234 0.000 1.090 143 K HN 0.060 nan 8.250 nan 0.000 0.450 144 E N 2.755 122.790 120.200 -0.274 0.000 2.146 144 E HA 0.298 4.649 4.350 0.001 0.000 0.282 144 E C -0.825 175.620 176.600 -0.258 0.000 0.989 144 E CA -0.303 56.029 56.400 -0.112 0.000 0.799 144 E CB 0.500 30.178 29.700 -0.037 0.000 1.088 144 E HN 0.303 nan 8.360 nan 0.000 0.397 145 F N 0.558 120.581 119.950 0.122 0.000 2.695 145 F HA 0.475 5.002 4.527 0.000 0.000 0.392 145 F C 0.580 176.440 175.800 0.099 0.000 1.209 145 F CA -0.917 57.144 58.000 0.102 0.000 1.138 145 F CB 0.699 39.770 39.000 0.118 0.000 1.557 145 F HN 0.246 nan 8.300 nan 0.000 0.496 146 S N -0.891 115.007 115.700 0.329 0.000 2.532 146 S HA 0.271 4.741 4.470 0.001 0.000 0.301 146 S C 0.928 175.619 174.600 0.151 0.000 1.083 146 S CA -0.658 57.684 58.200 0.238 0.000 1.025 146 S CB 0.497 63.789 63.200 0.154 0.000 1.056 146 S HN 0.705 nan 8.310 nan 0.000 0.494 147 H N 4.501 123.577 119.070 0.010 0.000 2.330 147 H HA -0.162 4.394 4.556 0.001 0.000 0.290 147 H C 1.215 176.493 175.328 -0.084 0.000 1.111 147 H CA 2.411 58.426 56.048 -0.055 0.000 1.226 147 H CB -1.166 28.562 29.762 -0.058 0.000 1.355 147 H HN 0.648 nan 8.280 nan 0.000 0.485 148 N N 1.277 119.666 118.700 -0.517 0.000 2.135 148 N HA -0.076 4.665 4.740 0.001 0.000 0.186 148 N C 2.291 177.689 175.510 -0.187 0.000 1.027 148 N CA 1.421 54.262 53.050 -0.348 0.000 0.849 148 N CB -0.603 37.659 38.487 -0.375 0.000 1.002 148 N HN 0.282 nan 8.380 nan 0.000 0.425 149 V N 1.484 121.320 119.914 -0.131 0.000 2.380 149 V HA -0.178 3.943 4.120 0.001 0.000 0.251 149 V C 2.466 178.501 176.094 -0.098 0.000 1.063 149 V CA 1.413 63.686 62.300 -0.045 0.000 1.055 149 V CB -0.552 31.327 31.823 0.093 0.000 0.657 149 V HN 0.096 nan 8.190 nan 0.000 0.455 150 V N -1.394 118.449 119.914 -0.118 0.000 2.575 150 V HA 0.081 4.202 4.120 0.001 0.000 0.242 150 V C 1.700 177.683 176.094 -0.184 0.000 1.045 150 V CA 0.731 62.920 62.300 -0.186 0.000 1.065 150 V CB -0.252 31.437 31.823 -0.224 0.000 0.717 150 V HN 0.395 nan 8.190 nan 0.000 0.467 151 L N 0.437 121.540 121.223 -0.200 0.000 2.801 151 L HA 0.228 4.568 4.340 0.001 0.000 0.250 151 L C 1.513 178.274 176.870 -0.182 0.000 1.222 151 L CA 0.395 55.090 54.840 -0.243 0.000 1.054 151 L CB -0.268 41.583 42.059 -0.348 0.000 1.330 151 L HN 0.355 nan 8.230 nan 0.000 0.426 152 A N -0.388 122.354 122.820 -0.130 0.000 2.121 152 A HA 0.260 4.581 4.320 0.001 0.000 0.215 152 A C 0.511 178.058 177.584 -0.062 0.000 1.861 152 A CA 0.255 52.237 52.037 -0.092 0.000 0.850 152 A CB 0.312 19.263 19.000 -0.081 0.000 1.346 152 A HN 0.444 nan 8.150 nan 0.000 0.597 153 N N 0.000 118.665 118.700 -0.058 0.000 1.763 153 N HA 0.000 4.741 4.740 0.001 0.000 0.220 153 N CA 0.000 53.026 53.050 -0.041 0.000 0.885 153 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667