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 2uz8_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAAAELSLLE KSLGLSKGNK YSAQGERQIP VLQTNNGPSL XGLTTIAAHL DATA SEQUENCE VKQANKEYLL GSTAEEKAXV QQWLEYRVTQ VDGXXXXNDI HTLLXDLNSY DATA SEQUENCE LEDKVYLTGY NFTLADILLY YGLHRFIVDL TVQEKEKYLN VSRWFCHIQH DATA SEQUENCE YPGIRQHLSS VVFIKNRLY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 A N 0.293 123.086 122.820 -0.045 0.000 1.948 3 A HA 0.156 4.476 4.320 0.000 0.000 0.220 3 A C 2.397 179.891 177.584 -0.150 0.000 1.177 3 A CA 3.169 55.157 52.037 -0.082 0.000 0.636 3 A CB -1.188 17.765 19.000 -0.079 0.000 0.815 3 A HN 2.399 nan 8.150 nan 0.000 0.449 4 A N -0.161 122.593 122.820 -0.110 0.000 1.873 4 A HA 0.025 4.345 4.320 0.000 0.000 0.218 4 A C 2.554 180.117 177.584 -0.034 0.000 1.193 4 A CA 2.695 54.687 52.037 -0.076 0.000 0.629 4 A CB -1.177 17.868 19.000 0.075 0.000 0.826 4 A HN 1.216 nan 8.150 nan 0.000 0.447 5 A N -0.764 122.042 122.820 -0.023 0.000 1.930 5 A HA -0.136 4.184 4.320 0.000 0.000 0.217 5 A C 2.019 179.556 177.584 -0.078 0.000 1.175 5 A CA 1.799 53.825 52.037 -0.018 0.000 0.627 5 A CB -0.555 18.436 19.000 -0.015 0.000 0.815 5 A HN 0.701 nan 8.150 nan 0.000 0.443 6 E N -0.138 119.990 120.200 -0.120 0.000 2.085 6 E HA -0.192 4.158 4.350 0.000 0.000 0.194 6 E C 1.838 178.364 176.600 -0.123 0.000 0.994 6 E CA 1.323 57.617 56.400 -0.178 0.000 0.801 6 E CB -0.223 29.422 29.700 -0.092 0.000 0.743 6 E HN 0.617 nan 8.360 nan 0.000 0.453 7 L N 0.397 121.538 121.223 -0.137 0.000 2.109 7 L HA -0.130 4.210 4.340 0.000 0.000 0.207 7 L C 2.605 179.495 176.870 0.035 0.000 1.086 7 L CA 1.107 55.867 54.840 -0.132 0.000 0.760 7 L CB -0.217 41.528 42.059 -0.523 0.000 0.910 7 L HN 0.126 nan 8.230 nan 0.000 0.437 8 S N 0.210 115.961 115.700 0.084 0.000 2.359 8 S HA -0.230 4.240 4.470 0.000 0.000 0.224 8 S C 1.896 176.546 174.600 0.082 0.000 1.035 8 S CA 1.201 59.485 58.200 0.140 0.000 1.018 8 S CB -0.607 62.664 63.200 0.119 0.000 0.876 8 S HN 0.168 nan 8.310 nan 0.000 0.448 9 L N 1.441 122.667 121.223 0.004 0.000 1.997 9 L HA -0.099 4.241 4.340 0.000 0.000 0.216 9 L C 2.292 179.217 176.870 0.090 0.000 1.074 9 L CA 1.571 56.377 54.840 -0.056 0.000 0.763 9 L CB -1.045 40.767 42.059 -0.412 0.000 0.890 9 L HN 0.343 nan 8.230 nan 0.000 0.434 10 L N -0.635 120.680 121.223 0.152 0.000 2.042 10 L HA -0.222 4.118 4.340 0.000 0.000 0.210 10 L C 2.379 179.345 176.870 0.160 0.000 1.076 10 L CA 1.722 56.709 54.840 0.245 0.000 0.749 10 L CB -0.678 41.510 42.059 0.216 0.000 0.893 10 L HN 0.384 nan 8.230 nan 0.000 0.432 11 E N -0.459 119.822 120.200 0.135 0.000 2.070 11 E HA -0.269 4.081 4.350 0.000 0.000 0.197 11 E C 2.131 178.792 176.600 0.101 0.000 1.004 11 E CA 1.803 58.274 56.400 0.120 0.000 0.805 11 E CB -0.089 29.692 29.700 0.135 0.000 0.744 11 E HN 0.548 nan 8.360 nan 0.000 0.451 12 K N 0.260 120.722 120.400 0.104 0.000 2.025 12 K HA -0.049 4.271 4.320 0.000 0.000 0.207 12 K C 2.384 179.045 176.600 0.101 0.000 1.049 12 K CA 1.114 57.456 56.287 0.092 0.000 0.933 12 K CB -0.154 32.399 32.500 0.087 0.000 0.714 12 K HN -0.058 nan 8.250 nan 0.000 0.438 13 S N 1.740 117.521 115.700 0.134 0.000 2.392 13 S HA -0.139 4.331 4.470 0.000 0.000 0.232 13 S C 1.802 176.475 174.600 0.122 0.000 1.041 13 S CA 1.247 59.534 58.200 0.145 0.000 1.026 13 S CB -0.236 63.084 63.200 0.200 0.000 0.845 13 S HN 0.231 nan 8.310 nan 0.000 0.465 14 L N 0.293 121.579 121.223 0.105 0.000 2.558 14 L HA 0.213 4.553 4.340 0.000 0.000 0.225 14 L C 1.564 178.475 176.870 0.069 0.000 1.128 14 L CA 0.329 55.218 54.840 0.081 0.000 0.868 14 L CB -0.495 41.600 42.059 0.059 0.000 1.006 14 L HN 0.484 nan 8.230 nan 0.000 0.454 15 G N 1.069 109.910 108.800 0.068 0.000 2.182 15 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 15 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 15 G C -0.000 174.927 174.900 0.046 0.000 1.042 15 G CA -0.216 44.917 45.100 0.054 0.000 0.775 15 G HN 0.223 nan 8.290 nan 0.000 0.501 16 L N 1.051 122.304 121.223 0.050 0.000 2.276 16 L HA 0.488 4.828 4.340 0.000 0.000 0.286 16 L C 1.675 178.571 176.870 0.043 0.000 1.061 16 L CA -0.048 54.818 54.840 0.043 0.000 0.807 16 L CB 1.503 43.591 42.059 0.049 0.000 1.177 16 L HN 0.349 nan 8.230 nan 0.000 0.429 17 S N 0.518 116.237 115.700 0.032 0.000 2.433 17 S HA -0.006 4.464 4.470 0.000 0.000 0.216 17 S C 0.857 175.469 174.600 0.021 0.000 1.031 17 S CA -0.238 57.978 58.200 0.027 0.000 0.931 17 S CB -0.036 63.177 63.200 0.021 0.000 0.875 17 S HN 0.323 nan 8.310 nan 0.000 0.553 18 K N 2.506 122.914 120.400 0.014 0.000 2.473 18 K HA 0.320 4.640 4.320 0.000 0.000 0.277 18 K C 0.693 177.291 176.600 -0.004 0.000 1.052 18 K CA 0.468 56.757 56.287 0.003 0.000 1.114 18 K CB -0.503 31.997 32.500 0.002 0.000 0.869 18 K HN 0.618 nan 8.250 nan 0.000 0.481 19 G N 3.623 112.414 108.800 -0.015 0.000 2.313 19 G HA2 0.057 4.017 3.960 0.000 0.000 0.250 19 G HA3 0.057 4.017 3.960 0.000 0.000 0.250 19 G C -0.169 174.680 174.900 -0.085 0.000 1.281 19 G CA -0.362 44.716 45.100 -0.037 0.000 0.917 19 G HN 0.798 nan 8.290 nan 0.000 0.501 20 N N 0.728 119.335 118.700 -0.155 0.000 2.430 20 N HA 0.547 5.287 4.740 0.000 0.000 0.292 20 N C 0.320 175.510 175.510 -0.533 0.000 1.051 20 N CA -0.497 52.366 53.050 -0.311 0.000 0.917 20 N CB 1.123 39.401 38.487 -0.348 0.000 1.164 20 N HN 0.637 nan 8.380 nan 0.000 0.484 21 K N 1.794 121.941 120.400 -0.422 0.000 2.234 21 K HA 0.271 4.591 4.320 0.000 0.000 0.282 21 K C -1.349 174.979 176.600 -0.454 0.000 1.039 21 K CA -0.188 55.886 56.287 -0.355 0.000 0.928 21 K CB 0.012 32.418 32.500 -0.156 0.000 1.039 21 K HN 0.502 nan 8.250 nan 0.000 0.470 22 Y N 1.375 121.681 120.300 0.010 0.000 2.417 22 Y HA 0.351 4.901 4.550 -0.000 0.000 0.336 22 Y C 1.146 177.049 175.900 0.005 0.000 0.961 22 Y CA -0.815 57.290 58.100 0.009 0.000 1.215 22 Y CB 1.573 40.040 38.460 0.012 0.000 1.120 22 Y HN 0.720 nan 8.280 nan 0.000 0.499 23 S N 2.584 118.366 115.700 0.138 0.000 2.596 23 S HA 0.706 5.176 4.470 0.000 0.000 0.260 23 S C 0.130 174.775 174.600 0.075 0.000 1.336 23 S CA -0.378 57.869 58.200 0.078 0.000 0.993 23 S CB 0.446 63.676 63.200 0.050 0.000 0.923 23 S HN 0.764 nan 8.310 nan 0.000 0.567 24 A N 2.516 125.363 122.820 0.046 0.000 2.292 24 A HA 0.599 4.919 4.320 0.000 0.000 0.319 24 A C -0.394 177.205 177.584 0.026 0.000 1.206 24 A CA -0.524 51.533 52.037 0.034 0.000 0.835 24 A CB 0.798 19.814 19.000 0.025 0.000 1.164 24 A HN 0.746 nan 8.150 nan 0.000 0.505 25 Q N 1.321 121.134 119.800 0.021 0.000 2.337 25 Q HA 0.498 4.838 4.340 0.000 0.000 0.260 25 Q C -0.122 175.884 176.000 0.010 0.000 0.982 25 Q CA 0.661 56.473 55.803 0.015 0.000 0.734 25 Q CB 1.588 30.335 28.738 0.016 0.000 1.272 25 Q HN 2.064 nan 8.270 nan 0.000 0.461 26 G N 1.455 110.260 108.800 0.008 0.000 2.758 26 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 26 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 26 G C 0.411 175.314 174.900 0.005 0.000 1.389 26 G CA 0.082 45.185 45.100 0.005 0.000 0.845 26 G HN 0.620 nan 8.290 nan 0.000 0.572 27 E N 0.357 120.559 120.200 0.004 0.000 2.150 27 E HA -0.071 4.279 4.350 0.000 0.000 0.193 27 E C 2.427 179.029 176.600 0.004 0.000 0.985 27 E CA 1.826 58.228 56.400 0.004 0.000 0.814 27 E CB -0.341 29.361 29.700 0.003 0.000 0.752 27 E HN 0.758 nan 8.360 nan 0.000 0.466 28 R N -0.716 119.786 120.500 0.003 0.000 2.293 28 R HA -0.094 4.246 4.340 0.000 0.000 0.219 28 R C 0.231 176.533 176.300 0.003 0.000 1.091 28 R CA 0.897 56.998 56.100 0.002 0.000 1.004 28 R CB 0.051 30.351 30.300 0.001 0.000 0.865 28 R HN 0.324 nan 8.270 nan 0.000 0.469 29 Q N -0.022 119.781 119.800 0.004 0.000 2.478 29 Q HA -0.182 4.158 4.340 0.000 0.000 0.286 29 Q C -0.707 175.296 176.000 0.004 0.000 1.299 29 Q CA 0.786 56.592 55.803 0.006 0.000 0.826 29 Q CB -1.542 27.200 28.738 0.006 0.000 1.199 29 Q HN 0.256 nan 8.270 nan 0.000 0.451 30 I N 2.186 122.758 120.570 0.004 0.000 2.598 30 I HA 0.089 4.259 4.170 0.000 0.000 0.284 30 I C -1.243 174.877 176.117 0.005 0.000 1.140 30 I CA -1.505 59.795 61.300 0.000 0.000 1.420 30 I CB -0.050 37.951 38.000 0.001 0.000 1.387 30 I HN -0.000 nan 8.210 nan 0.000 0.553 31 P HA 0.222 nan 4.420 nan 0.000 0.274 31 P C -0.745 176.580 177.300 0.041 0.000 1.231 31 P CA -0.187 62.913 63.100 -0.000 0.000 0.790 31 P CB 1.401 33.038 31.700 -0.105 0.000 0.951 32 V N 3.486 123.469 119.914 0.115 0.000 2.531 32 V HA 0.285 4.405 4.120 0.000 0.000 0.301 32 V C -0.075 176.151 176.094 0.219 0.000 1.034 32 V CA -0.762 61.611 62.300 0.120 0.000 0.865 32 V CB 1.740 33.604 31.823 0.069 0.000 0.995 32 V HN 0.418 nan 8.190 nan 0.000 0.424 33 L N 4.716 126.048 121.223 0.181 0.000 2.307 33 L HA 0.658 4.998 4.340 0.000 0.000 0.284 33 L C -0.213 176.680 176.870 0.038 0.000 1.023 33 L CA -0.097 54.844 54.840 0.168 0.000 0.810 33 L CB 1.738 43.939 42.059 0.237 0.000 1.231 33 L HN 0.673 nan 8.230 nan 0.000 0.423 34 Q N 3.079 122.877 119.800 -0.003 0.000 2.421 34 Q HA 0.358 4.698 4.340 0.000 0.000 0.242 34 Q C -0.269 175.721 176.000 -0.016 0.000 1.024 34 Q CA -0.109 55.683 55.803 -0.019 0.000 0.891 34 Q CB 0.749 29.471 28.738 -0.027 0.000 1.222 34 Q HN 0.723 nan 8.270 nan 0.000 0.483 35 T N -0.853 113.687 114.554 -0.023 0.000 2.832 35 T HA 0.192 4.542 4.350 0.000 0.000 0.296 35 T C 0.437 175.149 174.700 0.020 0.000 0.968 35 T CA -0.740 61.364 62.100 0.008 0.000 1.107 35 T CB 0.516 69.345 68.868 -0.066 0.000 0.916 35 T HN 0.488 nan 8.240 nan 0.000 0.517 36 N N 3.370 122.095 118.700 0.041 0.000 3.105 36 N HA 0.039 4.779 4.740 0.000 0.000 0.309 36 N C -0.025 175.503 175.510 0.031 0.000 1.291 36 N CA -0.153 52.913 53.050 0.027 0.000 1.153 36 N CB -0.041 38.460 38.487 0.023 0.000 1.447 36 N HN 0.706 nan 8.380 nan 0.000 0.555 37 N N -0.866 117.850 118.700 0.026 0.000 2.354 37 N HA 0.117 4.857 4.740 0.000 0.000 0.253 37 N C 0.354 175.872 175.510 0.013 0.000 1.096 37 N CA -0.203 52.862 53.050 0.026 0.000 0.820 37 N CB 0.754 39.267 38.487 0.043 0.000 1.610 37 N HN 0.061 nan 8.380 nan 0.000 0.501 38 G N 1.036 109.838 108.800 0.004 0.000 2.107 38 G HA2 0.419 4.379 3.960 0.000 0.000 0.297 38 G HA3 0.419 4.379 3.960 0.000 0.000 0.297 38 G C -3.237 171.649 174.900 -0.022 0.000 1.543 38 G CA -0.717 44.381 45.100 -0.003 0.000 1.115 38 G HN -0.171 nan 8.290 nan 0.000 0.550 39 P HA 0.210 nan 4.420 nan 0.000 0.267 39 P C 0.557 177.816 177.300 -0.068 0.000 1.205 39 P CA 0.069 63.141 63.100 -0.046 0.000 0.765 39 P CB 1.245 32.915 31.700 -0.051 0.000 0.828 40 S N 3.919 119.593 115.700 -0.044 0.000 2.510 40 S HA 0.281 4.751 4.470 0.000 0.000 0.279 40 S C -0.173 174.400 174.600 -0.045 0.000 1.284 40 S CA -0.322 57.855 58.200 -0.037 0.000 1.059 40 S CB -0.508 62.682 63.200 -0.016 0.000 0.901 40 S HN 0.259 nan 8.310 nan 0.000 0.491 44 L N 2.114 123.328 121.223 -0.015 0.000 1.990 44 L HA -0.043 4.297 4.340 0.000 0.000 0.213 44 L C 3.009 179.882 176.870 0.005 0.000 1.072 44 L CA 3.758 58.586 54.840 -0.019 0.000 0.755 44 L CB -0.503 41.555 42.059 -0.002 0.000 0.889 44 L HN 0.854 nan 8.230 nan 0.000 0.432 45 T N -5.356 109.209 114.554 0.018 0.000 2.942 45 T HA -0.101 4.249 4.350 0.000 0.000 0.265 45 T C 1.742 176.460 174.700 0.031 0.000 1.062 45 T CA 1.334 63.451 62.100 0.029 0.000 1.139 45 T CB -0.972 67.916 68.868 0.033 0.000 0.883 45 T HN 0.405 nan 8.240 nan 0.000 0.468 46 T N 2.487 117.057 114.554 0.025 0.000 2.674 46 T HA 0.054 4.404 4.350 0.000 0.000 0.265 46 T C 1.911 176.646 174.700 0.059 0.000 1.039 46 T CA 1.559 63.678 62.100 0.033 0.000 1.150 46 T CB -0.503 68.375 68.868 0.017 0.000 0.864 46 T HN 0.375 nan 8.240 nan 0.000 0.427 47 I N 1.495 122.097 120.570 0.053 0.000 2.208 47 I HA -0.204 3.966 4.170 0.000 0.000 0.245 47 I C 2.935 179.121 176.117 0.116 0.000 1.097 47 I CA 1.151 62.508 61.300 0.095 0.000 1.363 47 I CB -0.527 37.507 38.000 0.058 0.000 1.051 47 I HN 0.202 nan 8.210 nan 0.000 0.413 48 A N 0.741 123.598 122.820 0.062 0.000 1.908 48 A HA -0.226 4.094 4.320 0.000 0.000 0.218 48 A C 2.534 180.149 177.584 0.052 0.000 1.181 48 A CA 2.084 54.154 52.037 0.055 0.000 0.627 48 A CB -0.926 18.097 19.000 0.039 0.000 0.818 48 A HN 0.449 nan 8.150 nan 0.000 0.445 49 A N -1.326 121.528 122.820 0.055 0.000 1.969 49 A HA -0.140 4.180 4.320 0.000 0.000 0.218 49 A C 1.993 179.615 177.584 0.063 0.000 1.169 49 A CA 2.052 54.113 52.037 0.041 0.000 0.635 49 A CB -0.803 18.222 19.000 0.041 0.000 0.810 49 A HN 0.758 nan 8.150 nan 0.000 0.445 50 H N 0.054 119.135 119.070 0.018 0.000 2.353 50 H HA -0.010 4.546 4.556 0.000 0.000 0.300 50 H C 1.738 177.085 175.328 0.032 0.000 1.090 50 H CA 1.959 58.024 56.048 0.027 0.000 1.327 50 H CB -0.257 29.530 29.762 0.041 0.000 1.383 50 H HN 0.370 nan 8.280 nan 0.000 0.508 51 L N -0.772 120.461 121.223 0.017 0.000 2.046 51 L HA -0.172 4.168 4.340 0.000 0.000 0.208 51 L C 2.544 179.380 176.870 -0.057 0.000 1.077 51 L CA 1.069 55.901 54.840 -0.015 0.000 0.747 51 L CB -0.505 41.600 42.059 0.077 0.000 0.896 51 L HN 0.195 nan 8.230 nan 0.000 0.432 52 V N 0.071 119.956 119.914 -0.049 0.000 2.332 52 V HA -0.318 3.802 4.120 0.000 0.000 0.248 52 V C 2.517 178.555 176.094 -0.094 0.000 1.055 52 V CA 1.835 64.088 62.300 -0.078 0.000 1.038 52 V CB -0.534 31.230 31.823 -0.098 0.000 0.651 52 V HN 0.445 nan 8.190 nan 0.000 0.450 53 K N -0.570 119.765 120.400 -0.108 0.000 2.057 53 K HA -0.195 4.125 4.320 0.000 0.000 0.206 53 K C 2.256 178.780 176.600 -0.126 0.000 1.050 53 K CA 1.431 57.653 56.287 -0.109 0.000 0.935 53 K CB -0.249 32.185 32.500 -0.111 0.000 0.715 53 K HN 0.506 nan 8.250 nan 0.000 0.439 54 Q N 0.031 119.711 119.800 -0.200 0.000 2.181 54 Q HA -0.129 4.211 4.340 0.000 0.000 0.205 54 Q C 1.726 177.687 176.000 -0.064 0.000 0.980 54 Q CA 1.424 57.136 55.803 -0.151 0.000 0.862 54 Q CB -0.079 28.557 28.738 -0.169 0.000 0.905 54 Q HN 0.317 nan 8.270 nan 0.000 0.429 55 A N 0.760 123.552 122.820 -0.047 0.000 2.278 55 A HA 0.000 4.320 4.320 0.000 0.000 0.212 55 A C 0.419 178.009 177.584 0.009 0.000 1.213 55 A CA 0.142 52.174 52.037 -0.009 0.000 0.840 55 A CB -0.146 18.855 19.000 0.001 0.000 0.866 55 A HN 0.487 nan 8.150 nan 0.000 0.489 56 N N -0.476 118.223 118.700 -0.002 0.000 2.705 56 N HA -0.174 4.566 4.740 0.000 0.000 0.255 56 N C -0.248 175.302 175.510 0.066 0.000 1.008 56 N CA 1.322 54.389 53.050 0.027 0.000 0.742 56 N CB -1.290 37.220 38.487 0.039 0.000 0.906 56 N HN 0.598 nan 8.380 nan 0.000 0.541 57 K N 0.063 120.462 120.400 -0.002 0.000 3.123 57 K HA 0.177 4.497 4.320 0.000 0.000 0.209 57 K C 0.436 176.858 176.600 -0.297 0.000 1.132 57 K CA -0.342 55.883 56.287 -0.103 0.000 0.992 57 K CB 0.444 32.835 32.500 -0.181 0.000 0.773 57 K HN 0.291 nan 8.250 nan 0.000 0.458 58 E N -0.049 120.104 120.200 -0.078 0.000 2.333 58 E HA -0.210 4.140 4.350 0.000 0.000 0.198 58 E C 1.153 177.710 176.600 -0.072 0.000 1.007 58 E CA 1.198 57.555 56.400 -0.071 0.000 0.845 58 E CB -0.042 29.659 29.700 0.001 0.000 0.766 58 E HN 0.545 nan 8.360 nan 0.000 0.507 59 Y N -0.700 119.608 120.300 0.013 0.000 2.315 59 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 59 Y C 1.793 177.693 175.900 0.001 0.000 1.154 59 Y CA 0.655 58.763 58.100 0.012 0.000 1.229 59 Y CB -0.738 37.735 38.460 0.022 0.000 0.980 59 Y HN -0.060 nan 8.280 nan 0.000 0.540 60 L N 0.399 121.258 121.223 -0.608 0.000 2.456 60 L HA -0.116 4.224 4.340 0.000 0.000 0.224 60 L C 1.844 178.593 176.870 -0.203 0.000 1.148 60 L CA 0.744 55.345 54.840 -0.400 0.000 0.825 60 L CB -0.347 41.434 42.059 -0.462 0.000 0.937 60 L HN 0.388 nan 8.230 nan 0.000 0.450 61 L N -0.662 120.481 121.223 -0.133 0.000 2.567 61 L HA 0.294 4.634 4.340 0.000 0.000 0.225 61 L C 0.835 177.697 176.870 -0.014 0.000 1.119 61 L CA 0.111 54.915 54.840 -0.060 0.000 0.871 61 L CB -0.344 41.691 42.059 -0.041 0.000 1.036 61 L HN 0.337 nan 8.230 nan 0.000 0.459 62 G N -1.014 107.789 108.800 0.005 0.000 2.576 62 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 62 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 62 G C -0.003 174.932 174.900 0.058 0.000 1.242 62 G CA -0.295 44.831 45.100 0.042 0.000 0.819 62 G HN -0.093 nan 8.290 nan 0.000 0.655 63 S N -0.878 114.862 115.700 0.067 0.000 2.506 63 S HA 0.302 4.772 4.470 0.000 0.000 0.230 63 S C 1.573 176.197 174.600 0.040 0.000 1.066 63 S CA 1.598 59.835 58.200 0.061 0.000 0.940 63 S CB 0.147 63.384 63.200 0.062 0.000 0.818 63 S HN 1.662 nan 8.310 nan 0.000 0.518 64 T N -0.533 114.042 114.554 0.035 0.000 2.936 64 T HA 0.756 5.106 4.350 0.000 0.000 0.282 64 T C 1.247 175.965 174.700 0.030 0.000 1.003 64 T CA -0.179 61.936 62.100 0.025 0.000 1.005 64 T CB 1.492 70.368 68.868 0.015 0.000 1.097 64 T HN 0.042 nan 8.240 nan 0.000 0.532 65 A N 0.510 123.345 122.820 0.024 0.000 1.940 65 A HA -0.095 4.225 4.320 0.000 0.000 0.219 65 A C 2.198 179.802 177.584 0.033 0.000 1.176 65 A CA 1.645 53.697 52.037 0.025 0.000 0.631 65 A CB -0.990 18.021 19.000 0.019 0.000 0.814 65 A HN 0.961 nan 8.150 nan 0.000 0.446 66 E N -0.754 119.469 120.200 0.038 0.000 2.072 66 E HA -0.218 4.132 4.350 0.000 0.000 0.191 66 E C 2.056 178.701 176.600 0.075 0.000 0.985 66 E CA 1.268 57.701 56.400 0.055 0.000 0.801 66 E CB -0.185 29.550 29.700 0.060 0.000 0.750 66 E HN 0.825 nan 8.360 nan 0.000 0.452 67 E N 1.290 121.536 120.200 0.077 0.000 2.106 67 E HA -0.168 4.182 4.350 0.000 0.000 0.192 67 E C 1.861 178.506 176.600 0.076 0.000 0.984 67 E CA 0.866 57.323 56.400 0.094 0.000 0.806 67 E CB 0.181 29.936 29.700 0.092 0.000 0.750 67 E HN 0.084 nan 8.360 nan 0.000 0.458 68 K N 0.683 121.116 120.400 0.054 0.000 2.063 68 K HA -0.083 4.237 4.320 0.000 0.000 0.208 68 K C 1.164 177.789 176.600 0.042 0.000 1.048 68 K CA 0.748 57.060 56.287 0.041 0.000 0.928 68 K CB -0.209 32.310 32.500 0.030 0.000 0.713 68 K HN 0.086 nan 8.250 nan 0.000 0.442 72 Q N 0.651 120.480 119.800 0.048 0.000 2.077 72 Q HA -0.342 3.998 4.340 0.000 0.000 0.206 72 Q C 2.093 178.085 176.000 -0.014 0.000 0.989 72 Q CA 2.609 58.422 55.803 0.018 0.000 0.853 72 Q CB -0.101 28.639 28.738 0.003 0.000 0.907 72 Q HN 0.751 nan 8.270 nan 0.000 0.418 73 Q N -0.126 119.637 119.800 -0.063 0.000 2.061 73 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 73 Q C 1.558 177.366 176.000 -0.320 0.000 0.984 73 Q CA 1.677 57.346 55.803 -0.225 0.000 0.846 73 Q CB -0.147 28.393 28.738 -0.331 0.000 0.902 73 Q HN 0.458 nan 8.270 nan 0.000 0.421 74 W N 0.343 121.602 121.300 -0.067 0.000 2.518 74 W HA 0.044 4.704 4.660 0.000 0.000 0.273 74 W C 1.945 178.472 176.519 0.013 0.000 1.247 74 W CA 0.225 57.517 57.345 -0.088 0.000 1.288 74 W CB 0.062 29.424 29.460 -0.164 0.000 1.107 74 W HN 0.164 nan 8.180 nan 0.000 0.586 75 L N 0.007 121.338 121.223 0.180 0.000 2.017 75 L HA -0.213 4.127 4.340 0.000 0.000 0.208 75 L C 2.435 179.362 176.870 0.094 0.000 1.073 75 L CA 1.764 56.678 54.840 0.124 0.000 0.745 75 L CB -0.970 41.131 42.059 0.070 0.000 0.894 75 L HN 0.053 nan 8.230 nan 0.000 0.432 76 E N -0.247 119.976 120.200 0.039 0.000 2.150 76 E HA -0.282 4.068 4.350 0.000 0.000 0.193 76 E C 2.208 178.815 176.600 0.011 0.000 0.985 76 E CA 1.137 57.538 56.400 0.002 0.000 0.814 76 E CB -0.166 29.509 29.700 -0.042 0.000 0.752 76 E HN 0.498 nan 8.360 nan 0.000 0.466 77 Y N 1.075 121.290 120.300 -0.140 0.000 2.181 77 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 77 Y C 2.413 178.302 175.900 -0.019 0.000 1.146 77 Y CA 2.026 60.035 58.100 -0.151 0.000 1.164 77 Y CB -0.117 38.159 38.460 -0.308 0.000 0.982 77 Y HN -0.021 nan 8.280 nan 0.000 0.515 78 R N 1.056 121.740 120.500 0.308 0.000 2.096 78 R HA -0.161 4.179 4.340 0.000 0.000 0.240 78 R C 1.898 178.232 176.300 0.056 0.000 1.139 78 R CA 2.547 58.773 56.100 0.210 0.000 0.952 78 R CB -1.344 29.098 30.300 0.237 0.000 0.854 78 R HN 0.417 nan 8.270 nan 0.000 0.436 79 V N -2.013 117.920 119.914 0.031 0.000 3.541 79 V HA 0.140 4.260 4.120 0.000 0.000 0.267 79 V C 1.467 177.536 176.094 -0.042 0.000 1.213 79 V CA 1.294 63.596 62.300 0.003 0.000 1.149 79 V CB -0.252 31.578 31.823 0.011 0.000 0.822 79 V HN 0.545 nan 8.190 nan 0.000 0.462 80 T N -3.506 110.992 114.554 -0.093 0.000 3.026 80 T HA 0.150 4.500 4.350 0.000 0.000 0.245 80 T C 1.727 176.314 174.700 -0.188 0.000 1.004 80 T CA 0.624 62.651 62.100 -0.121 0.000 1.069 80 T CB 0.136 68.933 68.868 -0.118 0.000 1.005 80 T HN 0.458 nan 8.240 nan 0.000 0.472 81 Q N 0.341 119.944 119.800 -0.329 0.000 2.394 81 Q HA 0.262 4.602 4.340 0.000 0.000 0.218 81 Q C 2.285 178.069 176.000 -0.360 0.000 0.907 81 Q CA 0.443 55.980 55.803 -0.444 0.000 0.919 81 Q CB 0.499 28.746 28.738 -0.818 0.000 1.051 81 Q HN 0.360 nan 8.270 nan 0.000 0.538 82 V N 0.815 120.554 119.914 -0.292 0.000 2.341 82 V HA -0.060 4.060 4.120 0.000 0.000 0.240 82 V C 0.366 176.465 176.094 0.008 0.000 1.035 82 V CA 0.845 63.083 62.300 -0.103 0.000 1.033 82 V CB -0.190 31.663 31.823 0.049 0.000 0.678 82 V HN 0.214 nan 8.190 nan 0.000 0.464 83 D N 0.665 121.073 120.400 0.013 0.000 2.455 83 D HA 0.472 5.112 4.640 0.000 0.000 0.241 83 D C 0.347 176.658 176.300 0.018 0.000 1.138 83 D CA 1.454 55.478 54.000 0.041 0.000 0.877 83 D CB 0.984 41.801 40.800 0.028 0.000 1.187 83 D HN 0.475 nan 8.370 nan 0.000 0.451 90 D N 0.726 121.134 120.400 0.014 0.000 2.433 90 D HA 0.108 4.748 4.640 0.000 0.000 0.211 90 D C 1.696 177.933 176.300 -0.105 0.000 1.114 90 D CA 0.167 54.154 54.000 -0.022 0.000 0.837 90 D CB 0.345 41.118 40.800 -0.044 0.000 0.984 90 D HN 0.505 nan 8.370 nan 0.000 0.505 91 I N -0.943 119.504 120.570 -0.204 0.000 2.493 91 I HA -0.151 4.020 4.170 0.000 0.000 0.254 91 I C 2.136 178.055 176.117 -0.330 0.000 1.160 91 I CA 1.065 62.123 61.300 -0.402 0.000 1.445 91 I CB -1.007 36.526 38.000 -0.777 0.000 1.086 91 I HN -0.090 nan 8.210 nan 0.000 0.433 92 H N 1.203 120.217 119.070 -0.093 0.000 2.387 92 H HA -0.068 4.488 4.556 0.000 0.000 0.299 92 H C 2.134 177.454 175.328 -0.014 0.000 1.090 92 H CA 2.051 58.095 56.048 -0.007 0.000 1.332 92 H CB -0.328 29.493 29.762 0.099 0.000 1.386 92 H HN 0.416 nan 8.280 nan 0.000 0.516 93 T N 1.303 115.897 114.554 0.067 0.000 2.777 93 T HA -0.104 4.246 4.350 0.000 0.000 0.266 93 T C 2.300 176.988 174.700 -0.019 0.000 1.040 93 T CA 0.618 62.737 62.100 0.032 0.000 1.141 93 T CB -0.377 68.501 68.868 0.016 0.000 0.868 93 T HN 0.037 nan 8.240 nan 0.000 0.444 94 L N 0.515 121.691 121.223 -0.079 0.000 1.989 94 L HA 0.054 4.394 4.340 0.000 0.000 0.211 94 L C 1.218 178.023 176.870 -0.109 0.000 1.071 94 L CA 1.365 56.160 54.840 -0.076 0.000 0.749 94 L CB -0.709 41.263 42.059 -0.146 0.000 0.890 94 L HN 0.235 nan 8.230 nan 0.000 0.431 98 L N 1.255 122.504 121.223 0.044 0.000 2.083 98 L HA -0.098 4.242 4.340 0.000 0.000 0.209 98 L C 1.932 178.815 176.870 0.020 0.000 1.083 98 L CA 1.561 56.412 54.840 0.019 0.000 0.752 98 L CB -0.143 41.869 42.059 -0.078 0.000 0.899 98 L HN 0.059 nan 8.230 nan 0.000 0.433 99 N N -0.597 118.114 118.700 0.020 0.000 2.104 99 N HA -0.183 4.557 4.740 0.000 0.000 0.190 99 N C 1.850 177.397 175.510 0.062 0.000 1.024 99 N CA 1.891 54.982 53.050 0.069 0.000 0.853 99 N CB 0.051 38.650 38.487 0.187 0.000 1.008 99 N HN 0.166 nan 8.380 nan 0.000 0.424 100 S N -0.926 114.822 115.700 0.079 0.000 2.355 100 S HA -0.128 4.342 4.470 0.000 0.000 0.222 100 S C 1.632 176.260 174.600 0.047 0.000 1.031 100 S CA 0.831 59.068 58.200 0.063 0.000 0.993 100 S CB -0.622 62.624 63.200 0.077 0.000 0.859 100 S HN 0.515 nan 8.310 nan 0.000 0.453 101 Y N 2.029 122.311 120.300 -0.030 0.000 2.207 101 Y HA -0.059 4.491 4.550 0.000 0.000 0.287 101 Y C 1.661 177.494 175.900 -0.112 0.000 1.156 101 Y CA 1.300 59.372 58.100 -0.047 0.000 1.182 101 Y CB -0.293 38.159 38.460 -0.013 0.000 0.979 101 Y HN 0.155 nan 8.280 nan 0.000 0.521 102 L N 0.716 121.822 121.223 -0.196 0.000 2.591 102 L HA -0.032 4.308 4.340 0.000 0.000 0.228 102 L C 2.226 178.967 176.870 -0.216 0.000 1.133 102 L CA 0.763 55.432 54.840 -0.284 0.000 0.880 102 L CB -0.463 41.477 42.059 -0.198 0.000 1.033 102 L HN 0.385 nan 8.230 nan 0.000 0.450 103 E N 0.652 120.755 120.200 -0.163 0.000 2.204 103 E HA -0.247 4.103 4.350 0.000 0.000 0.195 103 E C 0.554 177.072 176.600 -0.136 0.000 0.990 103 E CA 1.607 57.941 56.400 -0.110 0.000 0.821 103 E CB -0.171 29.489 29.700 -0.066 0.000 0.750 103 E HN 0.590 nan 8.360 nan 0.000 0.477 104 D N 0.411 120.693 120.400 -0.197 0.000 2.440 104 D HA 0.134 4.774 4.640 0.000 0.000 0.216 104 D C -0.242 175.913 176.300 -0.241 0.000 1.150 104 D CA -0.346 53.540 54.000 -0.189 0.000 0.832 104 D CB 0.197 40.893 40.800 -0.174 0.000 0.992 104 D HN 0.077 nan 8.370 nan 0.000 0.502 105 K N -0.415 119.819 120.400 -0.277 0.000 2.435 105 K HA 0.498 4.818 4.320 0.000 0.000 0.251 105 K C -0.071 176.375 176.600 -0.257 0.000 0.954 105 K CA -0.960 55.146 56.287 -0.301 0.000 0.820 105 K CB 2.824 35.098 32.500 -0.378 0.000 1.292 105 K HN -0.238 nan 8.250 nan 0.000 0.436 106 V N 0.391 120.133 119.914 -0.286 0.000 2.685 106 V HA 0.037 4.157 4.120 0.000 0.000 0.244 106 V C -0.171 175.662 176.094 -0.436 0.000 1.054 106 V CA 0.932 62.967 62.300 -0.441 0.000 1.076 106 V CB -0.195 31.237 31.823 -0.651 0.000 0.725 106 V HN 0.551 nan 8.190 nan 0.000 0.467 107 Y N -1.543 118.761 120.300 0.008 0.000 2.509 107 Y HA 0.443 4.994 4.550 0.000 0.000 0.341 107 Y C 0.711 176.541 175.900 -0.117 0.000 1.038 107 Y CA -1.141 57.000 58.100 0.068 0.000 1.089 107 Y CB 1.311 39.823 38.460 0.087 0.000 1.241 107 Y HN -0.145 nan 8.280 nan 0.000 0.468 108 L N 1.239 122.458 121.223 -0.006 0.000 2.083 108 L HA -0.134 4.206 4.340 0.000 0.000 0.209 108 L C 2.042 178.715 176.870 -0.327 0.000 1.083 108 L CA 2.586 57.161 54.840 -0.441 0.000 0.752 108 L CB -0.780 40.858 42.059 -0.702 0.000 0.899 108 L HN 0.911 nan 8.230 nan 0.000 0.433 109 T N -4.556 109.928 114.554 -0.116 0.000 3.107 109 T HA 0.454 4.804 4.350 0.000 0.000 0.249 109 T C 1.310 176.061 174.700 0.085 0.000 1.096 109 T CA 0.420 62.553 62.100 0.056 0.000 1.012 109 T CB 0.383 69.312 68.868 0.101 0.000 0.977 109 T HN 0.534 nan 8.240 nan 0.000 0.527 110 G N 0.390 109.183 108.800 -0.013 0.000 2.909 110 G HA2 -0.179 3.781 3.960 0.000 0.000 0.198 110 G HA3 -0.179 3.781 3.960 0.000 0.000 0.198 110 G C 0.506 175.168 174.900 -0.397 0.000 1.124 110 G CA 0.113 45.068 45.100 -0.241 0.000 0.796 110 G HN 0.473 nan 8.290 nan 0.000 0.489 111 Y N 0.879 121.264 120.300 0.140 0.000 2.652 111 Y HA 0.452 5.002 4.550 -0.000 0.000 0.275 111 Y C 1.107 177.161 175.900 0.256 0.000 1.133 111 Y CA 0.269 58.471 58.100 0.172 0.000 1.246 111 Y CB 0.625 39.143 38.460 0.098 0.000 1.334 111 Y HN 0.137 nan 8.280 nan 0.000 0.493 112 N N -0.040 118.819 118.700 0.265 0.000 2.292 112 N HA 0.176 4.916 4.740 0.000 0.000 0.303 112 N C -1.529 173.751 175.510 -0.384 0.000 1.140 112 N CA -0.689 52.346 53.050 -0.025 0.000 0.788 112 N CB 1.687 40.215 38.487 0.069 0.000 1.361 112 N HN -0.033 nan 8.380 nan 0.000 0.489 113 F N 1.768 121.143 119.950 -0.958 0.000 2.495 113 F HA 0.285 4.812 4.527 0.000 0.000 0.365 113 F C 0.608 176.218 175.800 -0.317 0.000 1.090 113 F CA 0.155 57.644 58.000 -0.852 0.000 1.235 113 F CB 0.351 38.825 39.000 -0.876 0.000 1.119 113 F HN 0.468 nan 8.300 nan 0.000 0.562 114 T N 3.493 117.534 114.554 -0.855 0.000 2.812 114 T HA 0.266 4.616 4.350 0.000 0.000 0.294 114 T C 0.461 174.722 174.700 -0.732 0.000 1.159 114 T CA -0.742 61.010 62.100 -0.579 0.000 1.008 114 T CB 1.111 69.829 68.868 -0.250 0.000 1.289 114 T HN 0.677 nan 8.240 nan 0.000 0.514 115 L N 1.520 122.490 121.223 -0.422 0.000 2.089 115 L HA 0.010 4.350 4.340 0.000 0.000 0.213 115 L C 2.788 179.521 176.870 -0.229 0.000 1.079 115 L CA 2.827 57.489 54.840 -0.296 0.000 0.758 115 L CB -1.402 40.561 42.059 -0.160 0.000 0.891 115 L HN 0.946 nan 8.230 nan 0.000 0.433 116 A N -0.999 121.722 122.820 -0.165 0.000 1.940 116 A HA -0.261 4.059 4.320 0.000 0.000 0.219 116 A C 2.043 179.587 177.584 -0.067 0.000 1.176 116 A CA 2.045 54.051 52.037 -0.053 0.000 0.631 116 A CB -0.824 18.190 19.000 0.022 0.000 0.814 116 A HN 0.626 nan 8.150 nan 0.000 0.446 117 D N -0.128 120.168 120.400 -0.174 0.000 2.097 117 D HA -0.119 4.521 4.640 0.000 0.000 0.195 117 D C 1.963 178.228 176.300 -0.058 0.000 0.989 117 D CA 1.479 55.482 54.000 0.005 0.000 0.827 117 D CB -0.244 40.473 40.800 -0.138 0.000 0.966 117 D HN 0.541 nan 8.370 nan 0.000 0.456 118 I N 1.224 121.609 120.570 -0.308 0.000 2.099 118 I HA -0.260 3.910 4.170 0.000 0.000 0.239 118 I C 2.616 178.549 176.117 -0.306 0.000 1.066 118 I CA 0.889 61.973 61.300 -0.361 0.000 1.324 118 I CB -0.288 37.499 38.000 -0.355 0.000 1.037 118 I HN -0.022 nan 8.210 nan 0.000 0.401 119 L N -0.112 121.047 121.223 -0.106 0.000 2.131 119 L HA -0.213 4.127 4.340 0.000 0.000 0.210 119 L C 2.571 179.542 176.870 0.169 0.000 1.092 119 L CA 0.996 55.869 54.840 0.056 0.000 0.759 119 L CB -0.480 41.631 42.059 0.087 0.000 0.903 119 L HN 0.321 nan 8.230 nan 0.000 0.435 120 L N -1.000 120.355 121.223 0.219 0.000 2.109 120 L HA -0.218 4.122 4.340 0.000 0.000 0.207 120 L C 2.455 179.632 176.870 0.512 0.000 1.086 120 L CA 1.511 56.567 54.840 0.360 0.000 0.760 120 L CB -0.686 41.555 42.059 0.303 0.000 0.910 120 L HN 0.161 nan 8.230 nan 0.000 0.437 121 Y N -0.826 119.653 120.300 0.300 0.000 2.070 121 Y HA -0.353 4.197 4.550 -0.000 0.000 0.280 121 Y C 2.327 178.383 175.900 0.260 0.000 1.148 121 Y CA 2.092 60.249 58.100 0.095 0.000 1.125 121 Y CB -0.791 37.431 38.460 -0.398 0.000 0.975 121 Y HN 0.251 nan 8.280 nan 0.000 0.492 122 Y N 0.229 120.498 120.300 -0.053 0.000 2.207 122 Y HA -0.112 4.437 4.550 -0.000 0.000 0.287 122 Y C 2.776 178.687 175.900 0.018 0.000 1.156 122 Y CA 0.961 58.978 58.100 -0.140 0.000 1.182 122 Y CB -1.410 37.029 38.460 -0.034 0.000 0.979 122 Y HN 0.266 nan 8.280 nan 0.000 0.521 123 G N -0.849 108.128 108.800 0.294 0.000 2.408 123 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 123 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 123 G C 1.608 176.724 174.900 0.361 0.000 1.156 123 G CA 0.438 45.707 45.100 0.282 0.000 0.793 123 G HN 0.380 nan 8.290 nan 0.000 0.535 124 L N -0.168 121.317 121.223 0.436 0.000 2.509 124 L HA 0.100 4.440 4.340 0.000 0.000 0.222 124 L C 2.390 179.522 176.870 0.435 0.000 1.123 124 L CA 0.118 55.275 54.840 0.528 0.000 0.856 124 L CB -0.394 41.985 42.059 0.534 0.000 0.985 124 L HN 0.304 nan 8.230 nan 0.000 0.456 125 H N 2.402 121.636 119.070 0.274 0.000 2.353 125 H HA -0.216 4.340 4.556 0.000 0.000 0.298 125 H C 2.191 177.540 175.328 0.035 0.000 1.103 125 H CA 2.274 58.441 56.048 0.199 0.000 1.293 125 H CB 0.231 29.989 29.762 -0.007 0.000 1.372 125 H HN 0.437 nan 8.280 nan 0.000 0.501 126 R N -0.770 119.696 120.500 -0.057 0.000 2.115 126 R HA -0.081 4.259 4.340 0.000 0.000 0.230 126 R C 2.117 178.225 176.300 -0.321 0.000 1.111 126 R CA 1.488 57.435 56.100 -0.256 0.000 0.976 126 R CB -0.775 29.311 30.300 -0.358 0.000 0.870 126 R HN 0.194 nan 8.270 nan 0.000 0.445 127 F N 1.538 121.456 119.950 -0.055 0.000 2.234 127 F HA 0.036 4.563 4.527 -0.000 0.000 0.296 127 F C 2.323 178.040 175.800 -0.138 0.000 1.089 127 F CA 0.509 58.461 58.000 -0.081 0.000 1.343 127 F CB -0.191 38.768 39.000 -0.068 0.000 1.040 127 F HN -0.127 nan 8.300 nan 0.000 0.498 128 I N -0.457 120.092 120.570 -0.036 0.000 2.252 128 I HA -0.181 3.989 4.170 0.000 0.000 0.245 128 I C 2.497 178.453 176.117 -0.269 0.000 1.102 128 I CA 0.940 62.093 61.300 -0.245 0.000 1.385 128 I CB -1.474 36.082 38.000 -0.740 0.000 1.064 128 I HN -0.028 nan 8.210 nan 0.000 0.414 129 V N 1.404 121.121 119.914 -0.327 0.000 2.370 129 V HA -0.295 3.825 4.120 0.000 0.000 0.252 129 V C 1.786 177.792 176.094 -0.145 0.000 1.068 129 V CA 2.065 64.207 62.300 -0.263 0.000 1.061 129 V CB -0.669 30.987 31.823 -0.279 0.000 0.656 129 V HN 0.354 nan 8.190 nan 0.000 0.455 130 D N -0.744 119.601 120.400 -0.091 0.000 2.340 130 D HA 0.178 4.818 4.640 0.000 0.000 0.220 130 D C 0.642 176.953 176.300 0.018 0.000 1.039 130 D CA 0.142 54.127 54.000 -0.025 0.000 0.866 130 D CB -0.043 40.759 40.800 0.004 0.000 0.913 130 D HN 0.338 nan 8.370 nan 0.000 0.523 131 L N 0.901 122.130 121.223 0.010 0.000 2.439 131 L HA 0.148 4.488 4.340 0.000 0.000 0.269 131 L C 1.302 178.188 176.870 0.026 0.000 1.179 131 L CA -0.224 54.654 54.840 0.063 0.000 0.828 131 L CB 0.680 42.793 42.059 0.090 0.000 1.106 131 L HN -0.022 nan 8.230 nan 0.000 0.467 132 T N -1.411 113.173 114.554 0.051 0.000 2.847 132 T HA 0.238 4.588 4.350 0.000 0.000 0.279 132 T C 1.238 175.949 174.700 0.017 0.000 0.984 132 T CA -0.944 61.169 62.100 0.021 0.000 0.988 132 T CB 1.427 70.309 68.868 0.025 0.000 1.040 132 T HN 0.249 nan 8.240 nan 0.000 0.528 133 V N 1.610 121.526 119.914 0.003 0.000 2.332 133 V HA -0.186 3.934 4.120 0.000 0.000 0.248 133 V C 2.917 179.023 176.094 0.019 0.000 1.055 133 V CA 1.888 64.193 62.300 0.010 0.000 1.038 133 V CB -1.162 30.663 31.823 0.004 0.000 0.651 133 V HN 0.790 nan 8.190 nan 0.000 0.450 134 Q N 0.149 119.952 119.800 0.005 0.000 2.096 134 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 134 Q C 2.186 178.162 176.000 -0.040 0.000 0.982 134 Q CA 1.873 57.667 55.803 -0.015 0.000 0.850 134 Q CB -0.392 28.332 28.738 -0.023 0.000 0.901 134 Q HN 0.707 nan 8.270 nan 0.000 0.422 135 E N 0.300 120.491 120.200 -0.016 0.000 2.072 135 E HA -0.146 4.205 4.350 0.000 0.000 0.191 135 E C 1.839 178.431 176.600 -0.014 0.000 0.985 135 E CA 0.896 57.270 56.400 -0.043 0.000 0.801 135 E CB -0.016 29.772 29.700 0.146 0.000 0.750 135 E HN 0.253 nan 8.360 nan 0.000 0.452 136 K N 0.798 121.261 120.400 0.105 0.000 2.103 136 K HA -0.210 4.110 4.320 0.000 0.000 0.207 136 K C 2.031 178.720 176.600 0.148 0.000 1.048 136 K CA 1.439 57.845 56.287 0.198 0.000 0.930 136 K CB -0.084 32.547 32.500 0.218 0.000 0.716 136 K HN 0.164 nan 8.250 nan 0.000 0.444 137 E N 0.627 120.865 120.200 0.064 0.000 2.106 137 E HA -0.158 4.192 4.350 0.000 0.000 0.192 137 E C 1.977 178.561 176.600 -0.026 0.000 0.984 137 E CA 0.827 57.247 56.400 0.034 0.000 0.806 137 E CB 0.090 29.801 29.700 0.020 0.000 0.750 137 E HN 0.192 nan 8.360 nan 0.000 0.458 138 K N 0.386 120.699 120.400 -0.145 0.000 2.057 138 K HA -0.119 4.201 4.320 0.000 0.000 0.207 138 K C 0.128 176.587 176.600 -0.234 0.000 1.049 138 K CA 0.979 57.098 56.287 -0.280 0.000 0.931 138 K CB 0.103 32.276 32.500 -0.544 0.000 0.714 138 K HN 0.097 nan 8.250 nan 0.000 0.440 139 Y N 1.295 121.646 120.300 0.085 0.000 2.827 139 Y HA 0.168 4.718 4.550 0.000 0.000 0.373 139 Y C 0.919 176.869 175.900 0.082 0.000 1.198 139 Y CA -0.462 57.687 58.100 0.081 0.000 1.589 139 Y CB -0.177 38.337 38.460 0.090 0.000 1.682 139 Y HN 0.018 nan 8.280 nan 0.000 0.506 140 L N 0.265 121.585 121.223 0.163 0.000 2.043 140 L HA -0.306 4.034 4.340 0.000 0.000 0.212 140 L C 1.653 178.588 176.870 0.108 0.000 1.075 140 L CA 1.455 56.363 54.840 0.113 0.000 0.752 140 L CB 0.006 42.104 42.059 0.066 0.000 0.891 140 L HN 0.528 nan 8.230 nan 0.000 0.432 141 N N -0.924 117.843 118.700 0.111 0.000 2.207 141 N HA -0.099 4.641 4.740 0.000 0.000 0.182 141 N C 1.826 177.413 175.510 0.127 0.000 1.020 141 N CA 1.159 54.255 53.050 0.075 0.000 0.858 141 N CB -0.286 38.219 38.487 0.031 0.000 0.991 141 N HN 0.144 nan 8.380 nan 0.000 0.427 142 V N 1.463 121.475 119.914 0.164 0.000 2.343 142 V HA -0.187 3.933 4.120 0.000 0.000 0.247 142 V C 2.291 178.568 176.094 0.305 0.000 1.051 142 V CA 1.581 64.031 62.300 0.250 0.000 1.036 142 V CB -0.699 31.226 31.823 0.170 0.000 0.654 142 V HN 0.254 nan 8.190 nan 0.000 0.451 143 S N -0.499 115.314 115.700 0.188 0.000 2.368 143 S HA -0.206 4.264 4.470 0.000 0.000 0.225 143 S C 2.144 176.578 174.600 -0.277 0.000 1.030 143 S CA 1.429 59.614 58.200 -0.024 0.000 0.999 143 S CB -0.403 62.879 63.200 0.137 0.000 0.844 143 S HN 0.484 nan 8.310 nan 0.000 0.459 144 R N -0.039 120.423 120.500 -0.064 0.000 2.073 144 R HA -0.154 4.186 4.340 0.000 0.000 0.234 144 R C 2.136 178.429 176.300 -0.011 0.000 1.134 144 R CA 1.705 57.764 56.100 -0.069 0.000 0.952 144 R CB -0.643 29.647 30.300 -0.017 0.000 0.850 144 R HN 0.596 nan 8.270 nan 0.000 0.433 145 W N 0.461 121.712 121.300 -0.082 0.000 2.355 145 W HA -0.224 4.435 4.660 -0.000 0.000 0.309 145 W C 1.911 178.446 176.519 0.027 0.000 1.206 145 W CA 1.582 58.902 57.345 -0.042 0.000 1.284 145 W CB -0.802 28.628 29.460 -0.051 0.000 1.145 145 W HN 0.091 nan 8.180 nan 0.000 0.502 146 F N 0.488 120.306 119.950 -0.221 0.000 2.134 146 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 146 F C 2.595 178.143 175.800 -0.420 0.000 1.097 146 F CA 2.232 59.961 58.000 -0.451 0.000 1.264 146 F CB -1.064 37.951 39.000 0.024 0.000 1.001 146 F HN 0.024 nan 8.300 nan 0.000 0.479 147 C N 0.015 119.136 119.300 -0.298 0.000 2.429 147 C HA -0.229 4.231 4.460 0.000 0.000 0.277 147 C C 2.821 177.736 174.990 -0.125 0.000 1.262 147 C CA 1.826 60.704 59.018 -0.233 0.000 1.733 147 C CB -1.495 26.022 27.740 -0.373 0.000 2.010 147 C HN 0.694 nan 8.230 nan 0.000 0.483 148 H N 0.538 119.457 119.070 -0.251 0.000 2.321 148 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 148 H C 1.945 177.119 175.328 -0.256 0.000 1.087 148 H CA 2.487 58.427 56.048 -0.181 0.000 1.319 148 H CB -0.198 29.446 29.762 -0.196 0.000 1.379 148 H HN 0.352 nan 8.280 nan 0.000 0.501 149 I N 1.005 121.208 120.570 -0.611 0.000 2.252 149 I HA -0.232 3.938 4.170 0.000 0.000 0.245 149 I C 2.515 178.063 176.117 -0.948 0.000 1.102 149 I CA 1.529 62.345 61.300 -0.808 0.000 1.385 149 I CB -1.560 35.740 38.000 -1.167 0.000 1.064 149 I HN 0.529 nan 8.210 nan 0.000 0.414 150 Q N 0.493 119.679 119.800 -1.024 0.000 2.181 150 Q HA -0.236 4.104 4.340 0.000 0.000 0.205 150 Q C 1.715 177.372 176.000 -0.572 0.000 0.980 150 Q CA 1.665 56.994 55.803 -0.789 0.000 0.862 150 Q CB -0.133 28.342 28.738 -0.439 0.000 0.905 150 Q HN 0.543 nan 8.270 nan 0.000 0.429 151 H N -1.396 117.521 119.070 -0.255 0.000 2.551 151 H HA 0.054 4.610 4.556 0.000 0.000 0.271 151 H C -0.451 174.733 175.328 -0.240 0.000 0.984 151 H CA -0.131 55.808 56.048 -0.183 0.000 1.164 151 H CB -0.108 29.578 29.762 -0.128 0.000 1.437 151 H HN 0.269 nan 8.280 nan 0.000 0.550 152 Y N 3.250 123.325 120.300 -0.376 0.000 2.526 152 Y HA 0.094 4.644 4.550 0.000 0.000 0.330 152 Y C -1.952 173.767 175.900 -0.302 0.000 1.156 152 Y CA -2.042 55.802 58.100 -0.427 0.000 1.419 152 Y CB 0.587 38.701 38.460 -0.578 0.000 1.250 152 Y HN -0.025 nan 8.280 nan 0.000 0.540 153 P HA 0.041 nan 4.420 nan 0.000 0.260 153 P C 0.464 177.718 177.300 -0.078 0.000 1.185 153 P CA 1.930 64.887 63.100 -0.240 0.000 0.763 153 P CB 0.323 31.829 31.700 -0.324 0.000 0.776 154 G N 3.252 112.036 108.800 -0.027 0.000 2.205 154 G HA2 -0.300 3.660 3.960 0.000 0.000 0.261 154 G HA3 -0.300 3.660 3.960 0.000 0.000 0.261 154 G C 0.891 175.836 174.900 0.075 0.000 0.980 154 G CA 0.110 45.229 45.100 0.031 0.000 0.632 154 G HN 0.429 nan 8.290 nan 0.000 0.533 155 I N 0.638 121.242 120.570 0.056 0.000 2.339 155 I HA 0.084 4.254 4.170 0.000 0.000 0.245 155 I C 2.624 178.862 176.117 0.201 0.000 1.096 155 I CA 1.762 63.118 61.300 0.094 0.000 1.408 155 I CB -1.198 36.760 38.000 -0.069 0.000 1.092 155 I HN 0.391 nan 8.210 nan 0.000 0.423 156 R N 0.588 121.146 120.500 0.096 0.000 2.075 156 R HA -0.172 4.168 4.340 0.000 0.000 0.232 156 R C 1.295 177.622 176.300 0.046 0.000 1.126 156 R CA 1.185 57.382 56.100 0.162 0.000 0.963 156 R CB 0.197 30.535 30.300 0.063 0.000 0.858 156 R HN 0.281 nan 8.270 nan 0.000 0.435 157 Q N -1.771 118.047 119.800 0.030 0.000 1.786 157 Q HA -0.342 3.998 4.340 0.000 0.000 0.369 157 Q C 1.213 177.200 176.000 -0.023 0.000 0.796 157 Q CA 2.563 58.365 55.803 -0.003 0.000 0.877 157 Q CB -1.059 27.654 28.738 -0.042 0.000 3.276 157 Q HN 0.838 nan 8.270 nan 0.000 0.718 158 H N -0.435 118.635 119.070 -0.000 0.000 2.539 158 H HA 0.493 5.049 4.556 -0.000 0.000 0.269 158 H C 0.350 175.669 175.328 -0.015 0.000 0.980 158 H CA -0.024 56.021 56.048 -0.005 0.000 1.152 158 H CB -0.147 29.604 29.762 -0.019 0.000 1.407 158 H HN 0.191 nan 8.280 nan 0.000 0.564 159 L N 2.171 123.156 121.223 -0.397 0.000 2.483 159 L HA 0.025 4.365 4.340 0.000 0.000 0.276 159 L C 0.699 177.575 176.870 0.010 0.000 1.213 159 L CA -0.150 54.510 54.840 -0.299 0.000 0.843 159 L CB 0.460 42.178 42.059 -0.568 0.000 1.107 159 L HN 0.462 nan 8.230 nan 0.000 0.487 160 S N 1.077 116.881 115.700 0.173 0.000 2.576 160 S HA 0.239 4.709 4.470 0.000 0.000 0.276 160 S C -0.050 174.734 174.600 0.308 0.000 1.339 160 S CA -0.976 57.360 58.200 0.226 0.000 1.039 160 S CB 1.124 64.446 63.200 0.204 0.000 0.902 160 S HN 0.517 nan 8.310 nan 0.000 0.516 161 S N 2.051 117.869 115.700 0.197 0.000 2.475 161 S HA 0.395 4.865 4.470 0.000 0.000 0.281 161 S C -0.033 174.649 174.600 0.136 0.000 1.198 161 S CA -0.853 57.465 58.200 0.196 0.000 1.063 161 S CB 0.887 64.175 63.200 0.148 0.000 0.972 161 S HN 0.645 nan 8.310 nan 0.000 0.486 162 V N 3.574 123.581 119.914 0.155 0.000 2.649 162 V HA 0.197 4.317 4.120 0.000 0.000 0.292 162 V C 0.243 176.165 176.094 -0.287 0.000 1.055 162 V CA -0.641 61.579 62.300 -0.132 0.000 1.023 162 V CB 1.347 33.021 31.823 -0.248 0.000 0.992 162 V HN 0.673 nan 8.190 nan 0.000 0.480 163 V N 5.363 125.042 119.914 -0.392 0.000 2.432 163 V HA 0.358 4.478 4.120 0.000 0.000 0.271 163 V C -0.471 175.325 176.094 -0.497 0.000 1.046 163 V CA -0.007 62.140 62.300 -0.256 0.000 0.945 163 V CB 0.385 32.136 31.823 -0.120 0.000 0.992 163 V HN 0.608 nan 8.190 nan 0.000 0.471 164 F N 5.099 125.118 119.950 0.116 0.000 2.493 164 F HA 0.568 5.095 4.527 -0.000 0.000 0.329 164 F C -0.021 175.832 175.800 0.089 0.000 1.126 164 F CA -0.963 57.101 58.000 0.108 0.000 0.937 164 F CB 1.570 40.657 39.000 0.144 0.000 1.146 164 F HN 0.187 nan 8.300 nan 0.000 0.442 165 I N 3.680 124.385 120.570 0.225 0.000 2.315 165 I HA 0.253 4.423 4.170 0.000 0.000 0.291 165 I C -0.111 176.089 176.117 0.138 0.000 1.006 165 I CA -0.797 60.588 61.300 0.142 0.000 1.265 165 I CB 1.152 39.204 38.000 0.087 0.000 1.387 165 I HN 0.515 nan 8.210 nan 0.000 0.475 166 K N 5.347 125.813 120.400 0.110 0.000 2.213 166 K HA 0.285 4.605 4.320 0.000 0.000 0.270 166 K C -0.096 176.537 176.600 0.055 0.000 1.002 166 K CA -0.806 55.531 56.287 0.083 0.000 0.868 166 K CB 1.041 33.585 32.500 0.073 0.000 1.093 166 K HN 0.410 nan 8.250 nan 0.000 0.454 167 N N 3.427 122.154 118.700 0.045 0.000 2.036 167 N HA -0.174 4.566 4.740 0.000 0.000 0.288 167 N C 0.017 175.542 175.510 0.025 0.000 1.293 167 N CA 0.949 54.018 53.050 0.031 0.000 0.808 167 N CB 0.211 38.712 38.487 0.023 0.000 1.040 167 N HN 0.628 nan 8.380 nan 0.000 0.489 168 R N -1.156 119.357 120.500 0.021 0.000 4.000 168 R HA -0.218 4.122 4.340 0.000 0.000 0.362 168 R C -0.750 175.559 176.300 0.015 0.000 1.183 168 R CA 0.610 56.719 56.100 0.015 0.000 1.011 168 R CB -1.313 28.994 30.300 0.011 0.000 1.501 168 R HN 0.278 nan 8.270 nan 0.000 0.553 169 L N 0.788 122.023 121.223 0.020 0.000 2.297 169 L HA 0.583 4.923 4.340 0.000 0.000 0.277 169 L C 0.379 177.262 176.870 0.021 0.000 1.040 169 L CA 0.281 55.132 54.840 0.018 0.000 0.867 169 L CB 0.595 42.667 42.059 0.021 0.000 1.244 169 L HN 0.257 nan 8.230 nan 0.000 0.433 170 Y N 0.000 120.310 120.300 0.016 0.000 2.660 170 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 170 Y CA 0.000 nan 58.100 nan 0.000 1.940 170 Y CB 0.000 nan 38.460 nan 0.000 1.050 170 Y HN 0.000 nan 8.280 nan 0.000 0.758