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 3m65_1_B DATA FIRST_RESID 4 DATA SEQUENCE ELKRSIPLLP LRGLLVYPTM VLHLDVGRDK SVQALEQAMM HDHMIFLATQ DATA SEQUENCE QDISIDEPGE DEIFTVGTYT KIKQMLKLPN GTIRVLVEGL KRAHIVKYNE DATA SEQUENCE HEDYTSVDIQ LIHEDXXKDT EDEALMRTLL DHFDQYIKIS KKISAETYAA DATA SEQUENCE VTDIEEPGRM ADIVASHLPL KLKDKQDILE TADVKDRLNK VIDFINNEKE DATA SEQUENCE VLEIEK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.545 176.600 -0.092 0.000 1.382 4 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 4 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 5 L N 3.997 125.163 121.223 -0.094 0.000 2.312 5 L HA 0.579 4.919 4.340 0.001 0.000 0.281 5 L C -1.080 175.706 176.870 -0.139 0.000 1.070 5 L CA -0.119 54.644 54.840 -0.128 0.000 0.805 5 L CB 0.646 42.643 42.059 -0.103 0.000 1.174 5 L HN 0.388 nan 8.230 nan 0.000 0.434 6 K N 5.666 125.951 120.400 -0.192 0.000 2.426 6 K HA 0.510 4.831 4.320 0.001 0.000 0.254 6 K C -1.137 175.377 176.600 -0.143 0.000 0.936 6 K CA -0.771 55.410 56.287 -0.176 0.000 0.801 6 K CB 2.317 34.636 32.500 -0.302 0.000 1.139 6 K HN 0.605 nan 8.250 nan 0.000 0.424 7 R N 0.533 120.985 120.500 -0.080 0.000 2.540 7 R HA 0.274 4.614 4.340 0.001 0.000 0.287 7 R C -0.228 176.051 176.300 -0.035 0.000 0.980 7 R CA -0.660 55.403 56.100 -0.062 0.000 0.966 7 R CB 1.388 31.665 30.300 -0.039 0.000 1.106 7 R HN 0.694 nan 8.270 nan 0.000 0.480 8 S N 1.271 116.952 115.700 -0.032 0.000 3.608 8 S HA -0.115 4.355 4.470 0.001 0.000 0.382 8 S C -0.089 174.517 174.600 0.010 0.000 0.945 8 S CA 0.304 58.506 58.200 0.004 0.000 1.256 8 S CB -0.946 62.265 63.200 0.017 0.000 0.913 8 S HN 0.358 nan 8.310 nan 0.000 0.518 9 I N 1.746 122.325 120.570 0.016 0.000 2.342 9 I HA 0.314 4.485 4.170 0.001 0.000 0.291 9 I C -1.950 174.230 176.117 0.106 0.000 1.010 9 I CA -2.867 58.481 61.300 0.079 0.000 1.308 9 I CB 0.159 38.245 38.000 0.143 0.000 1.400 9 I HN -0.041 nan 8.210 nan 0.000 0.488 10 P HA 0.082 nan 4.420 nan 0.000 0.264 10 P C -0.408 176.995 177.300 0.173 0.000 1.193 10 P CA -0.235 62.959 63.100 0.157 0.000 0.763 10 P CB 0.562 32.280 31.700 0.030 0.000 0.810 11 L N 5.267 126.599 121.223 0.182 0.000 2.307 11 L HA 0.535 4.875 4.340 0.001 0.000 0.282 11 L C -1.001 175.955 176.870 0.143 0.000 1.051 11 L CA -0.478 54.476 54.840 0.190 0.000 0.804 11 L CB 0.842 42.984 42.059 0.138 0.000 1.197 11 L HN 0.162 nan 8.230 nan 0.000 0.431 12 L N 7.767 129.058 121.223 0.114 0.000 2.388 12 L HA 0.659 5.000 4.340 0.001 0.000 0.267 12 L C -2.504 174.392 176.870 0.044 0.000 0.995 12 L CA -1.681 53.197 54.840 0.064 0.000 0.864 12 L CB 1.285 43.361 42.059 0.029 0.000 1.216 12 L HN 0.478 nan 8.230 nan 0.000 0.430 13 P HA 0.240 nan 4.420 nan 0.000 0.276 13 P C -0.883 176.435 177.300 0.030 0.000 1.243 13 P CA 0.086 63.220 63.100 0.056 0.000 0.768 13 P CB 0.646 32.389 31.700 0.073 0.000 0.856 14 L N 4.302 125.534 121.223 0.016 0.000 2.334 14 L HA 0.464 4.805 4.340 0.001 0.000 0.277 14 L C 1.003 177.886 176.870 0.022 0.000 1.075 14 L CA -0.577 54.267 54.840 0.008 0.000 0.804 14 L CB 0.967 43.017 42.059 -0.016 0.000 1.174 14 L HN 0.218 nan 8.230 nan 0.000 0.438 15 R N 1.228 121.740 120.500 0.020 0.000 2.343 15 R HA 0.404 4.744 4.340 0.001 0.000 0.320 15 R C 0.465 176.779 176.300 0.024 0.000 0.956 15 R CA -0.141 55.974 56.100 0.024 0.000 0.836 15 R CB 1.571 31.884 30.300 0.021 0.000 1.151 15 R HN 0.924 nan 8.270 nan 0.000 0.450 16 G N 2.796 111.616 108.800 0.032 0.000 2.246 16 G HA2 -0.268 3.693 3.960 0.001 0.000 0.273 16 G HA3 -0.268 3.693 3.960 0.001 0.000 0.273 16 G C -0.332 174.581 174.900 0.022 0.000 1.055 16 G CA 0.408 45.527 45.100 0.031 0.000 0.851 16 G HN 0.540 nan 8.290 nan 0.000 0.500 17 L N -1.220 120.010 121.223 0.011 0.000 2.592 17 L HA 0.797 5.137 4.340 0.001 0.000 0.258 17 L C -1.409 175.432 176.870 -0.049 0.000 0.926 17 L CA -1.165 53.668 54.840 -0.011 0.000 0.885 17 L CB 1.840 43.895 42.059 -0.006 0.000 1.380 17 L HN 0.222 nan 8.230 nan 0.000 0.415 18 L N 4.633 125.797 121.223 -0.098 0.000 2.410 18 L HA 0.734 5.074 4.340 0.001 0.000 0.270 18 L C -1.454 175.249 176.870 -0.277 0.000 0.983 18 L CA -0.535 54.174 54.840 -0.217 0.000 0.822 18 L CB 2.155 44.029 42.059 -0.307 0.000 1.285 18 L HN 0.419 nan 8.230 nan 0.000 0.409 19 V N 4.772 124.509 119.914 -0.296 0.000 2.370 19 V HA 0.401 4.521 4.120 0.001 0.000 0.283 19 V C -0.727 175.190 176.094 -0.295 0.000 1.023 19 V CA -0.380 61.786 62.300 -0.223 0.000 0.857 19 V CB 1.280 33.028 31.823 -0.126 0.000 0.985 19 V HN 0.533 nan 8.190 nan 0.000 0.443 20 Y N 5.023 125.298 120.300 -0.043 0.000 2.403 20 Y HA 0.443 4.993 4.550 0.001 0.000 0.323 20 Y C -1.955 173.928 175.900 -0.029 0.000 1.226 20 Y CA -2.720 55.357 58.100 -0.038 0.000 1.235 20 Y CB 0.679 39.114 38.460 -0.041 0.000 1.248 20 Y HN 0.447 nan 8.280 nan 0.000 0.489 21 P HA -0.052 nan 4.420 nan 0.000 0.262 21 P C 0.552 177.893 177.300 0.068 0.000 1.182 21 P CA 1.935 65.090 63.100 0.092 0.000 0.761 21 P CB 0.377 32.130 31.700 0.088 0.000 0.795 22 T N -1.209 113.369 114.554 0.039 0.000 6.445 22 T HA -0.232 4.119 4.350 0.001 0.000 0.280 22 T C 0.257 174.968 174.700 0.018 0.000 2.174 22 T CA 0.475 62.587 62.100 0.020 0.000 3.648 22 T CB -2.410 66.465 68.868 0.011 0.000 1.091 22 T HN 0.292 nan 8.240 nan 0.000 1.002 23 M N 1.604 121.225 119.600 0.036 0.000 2.228 23 M HA 0.523 5.003 4.480 0.001 0.000 0.351 23 M C -0.089 176.210 176.300 -0.002 0.000 1.233 23 M CA -0.076 55.242 55.300 0.029 0.000 1.129 23 M CB 1.345 33.982 32.600 0.062 0.000 1.604 23 M HN 0.204 nan 8.290 nan 0.000 0.457 24 V N 5.729 125.636 119.914 -0.013 0.000 2.483 24 V HA 0.673 4.794 4.120 0.001 0.000 0.297 24 V C -0.480 175.580 176.094 -0.055 0.000 1.027 24 V CA -0.700 61.572 62.300 -0.045 0.000 0.855 24 V CB 1.666 33.459 31.823 -0.050 0.000 0.995 24 V HN 0.823 nan 8.190 nan 0.000 0.424 25 L N 1.543 122.713 121.223 -0.089 0.000 2.540 25 L HA 0.753 5.093 4.340 0.001 0.000 0.256 25 L C -1.023 175.762 176.870 -0.142 0.000 1.001 25 L CA -1.009 53.787 54.840 -0.073 0.000 0.843 25 L CB 2.171 44.225 42.059 -0.007 0.000 1.436 25 L HN 0.508 nan 8.230 nan 0.000 0.410 26 H N 1.032 120.102 119.070 0.000 0.000 2.562 26 H HA 0.750 5.306 4.556 0.001 0.000 0.352 26 H C -0.800 174.525 175.328 -0.004 0.000 1.125 26 H CA 0.134 56.181 56.048 -0.002 0.000 1.379 26 H CB 1.549 31.311 29.762 0.000 0.000 1.464 26 H HN 0.413 nan 8.280 nan 0.000 0.563 27 L N 1.913 123.207 121.223 0.118 0.000 2.408 27 L HA 0.290 4.630 4.340 0.001 0.000 0.268 27 L C -0.834 176.070 176.870 0.057 0.000 0.986 27 L CA -0.735 54.143 54.840 0.063 0.000 0.820 27 L CB 2.226 44.300 42.059 0.025 0.000 1.303 27 L HN 0.640 nan 8.230 nan 0.000 0.411 28 D N 1.644 122.067 120.400 0.039 0.000 2.373 28 D HA 0.411 5.051 4.640 0.001 0.000 0.227 28 D C -0.843 175.469 176.300 0.019 0.000 1.091 28 D CA -0.007 54.009 54.000 0.026 0.000 0.840 28 D CB 1.722 42.532 40.800 0.018 0.000 1.060 28 D HN 0.009 nan 8.370 nan 0.000 0.502 29 V N 2.326 122.250 119.914 0.016 0.000 2.435 29 V HA 0.669 4.789 4.120 0.001 0.000 0.290 29 V C 1.061 177.162 176.094 0.012 0.000 1.030 29 V CA -0.327 61.981 62.300 0.013 0.000 0.881 29 V CB 1.700 33.529 31.823 0.009 0.000 0.983 29 V HN 0.768 nan 8.190 nan 0.000 0.445 30 G N 3.657 112.466 108.800 0.014 0.000 2.597 30 G HA2 0.088 4.048 3.960 0.001 0.000 0.196 30 G HA3 0.088 4.048 3.960 0.001 0.000 0.196 30 G C 0.563 175.474 174.900 0.018 0.000 1.176 30 G CA -0.456 44.653 45.100 0.014 0.000 0.747 30 G HN 0.519 nan 8.290 nan 0.000 0.821 31 R N 1.778 122.292 120.500 0.022 0.000 2.504 31 R HA 0.107 4.447 4.340 0.001 0.000 0.291 31 R C 0.838 177.158 176.300 0.032 0.000 0.974 31 R CA 0.081 56.198 56.100 0.028 0.000 1.077 31 R CB 0.526 30.846 30.300 0.033 0.000 0.926 31 R HN 0.122 nan 8.270 nan 0.000 0.407 32 D N 2.820 123.240 120.400 0.034 0.000 2.126 32 D HA -0.225 4.416 4.640 0.001 0.000 0.190 32 D C 1.124 177.456 176.300 0.055 0.000 1.001 32 D CA 1.744 55.767 54.000 0.038 0.000 0.841 32 D CB 0.156 40.979 40.800 0.039 0.000 0.949 32 D HN 0.442 nan 8.370 nan 0.000 0.446 33 K N 0.055 120.496 120.400 0.069 0.000 2.283 33 K HA 0.031 4.351 4.320 0.001 0.000 0.202 33 K C 2.225 178.888 176.600 0.105 0.000 1.048 33 K CA 0.519 56.870 56.287 0.105 0.000 0.948 33 K CB 0.182 32.743 32.500 0.103 0.000 0.742 33 K HN -0.060 nan 8.250 nan 0.000 0.458 34 S N 0.084 115.825 115.700 0.068 0.000 2.377 34 S HA -0.095 4.375 4.470 0.001 0.000 0.223 34 S C 1.984 176.600 174.600 0.026 0.000 1.030 34 S CA 1.072 59.303 58.200 0.051 0.000 0.970 34 S CB 0.023 63.247 63.200 0.039 0.000 0.830 34 S HN 0.322 nan 8.310 nan 0.000 0.473 35 V N 1.084 121.008 119.914 0.017 0.000 2.515 35 V HA -0.110 4.010 4.120 0.001 0.000 0.250 35 V C 2.086 178.163 176.094 -0.029 0.000 1.058 35 V CA 1.527 63.823 62.300 -0.006 0.000 1.064 35 V CB -0.596 31.224 31.823 -0.003 0.000 0.675 35 V HN 0.296 nan 8.190 nan 0.000 0.461 36 Q N 0.504 120.295 119.800 -0.014 0.000 2.084 36 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 36 Q C 2.478 178.356 176.000 -0.203 0.000 0.978 36 Q CA 2.160 57.921 55.803 -0.071 0.000 0.844 36 Q CB -0.634 28.117 28.738 0.021 0.000 0.898 36 Q HN 0.799 nan 8.270 nan 0.000 0.426 37 A N 0.856 123.615 122.820 -0.102 0.000 1.908 37 A HA -0.173 4.148 4.320 0.001 0.000 0.218 37 A C 2.246 179.747 177.584 -0.139 0.000 1.181 37 A CA 1.138 53.096 52.037 -0.132 0.000 0.627 37 A CB -0.754 18.283 19.000 0.060 0.000 0.818 37 A HN 0.326 nan 8.150 nan 0.000 0.445 38 L N -0.920 120.253 121.223 -0.085 0.000 1.970 38 L HA -0.243 4.097 4.340 0.001 0.000 0.212 38 L C 2.664 179.463 176.870 -0.118 0.000 1.071 38 L CA 2.021 56.810 54.840 -0.085 0.000 0.751 38 L CB -0.797 41.226 42.059 -0.060 0.000 0.889 38 L HN 0.469 nan 8.230 nan 0.000 0.432 39 E N -0.468 119.661 120.200 -0.119 0.000 2.171 39 E HA -0.324 4.026 4.350 0.001 0.000 0.197 39 E C 2.112 178.633 176.600 -0.132 0.000 0.997 39 E CA 1.464 57.793 56.400 -0.118 0.000 0.810 39 E CB -0.040 29.601 29.700 -0.099 0.000 0.738 39 E HN 0.352 nan 8.360 nan 0.000 0.467 40 Q N 0.376 120.046 119.800 -0.216 0.000 2.123 40 Q HA -0.072 4.269 4.340 0.001 0.000 0.199 40 Q C 1.862 177.815 176.000 -0.078 0.000 0.966 40 Q CA 1.542 57.202 55.803 -0.238 0.000 0.845 40 Q CB -0.119 28.238 28.738 -0.634 0.000 0.907 40 Q HN 0.239 nan 8.270 nan 0.000 0.439 41 A N -0.022 122.735 122.820 -0.104 0.000 1.929 41 A HA -0.079 4.241 4.320 0.001 0.000 0.216 41 A C 1.867 179.455 177.584 0.006 0.000 1.176 41 A CA 1.347 53.364 52.037 -0.033 0.000 0.628 41 A CB -0.379 18.592 19.000 -0.048 0.000 0.816 41 A HN 0.420 nan 8.150 nan 0.000 0.444 42 M N -0.781 118.740 119.600 -0.131 0.000 2.549 42 M HA 0.057 4.538 4.480 0.001 0.000 0.260 42 M C 1.569 177.824 176.300 -0.074 0.000 1.076 42 M CA 1.011 56.130 55.300 -0.302 0.000 1.090 42 M CB -1.033 31.382 32.600 -0.309 0.000 1.418 42 M HN 0.441 nan 8.290 nan 0.000 0.486 43 M N -1.638 117.994 119.600 0.054 0.000 2.561 43 M HA 0.001 4.482 4.480 0.001 0.000 0.238 43 M C 0.757 176.956 176.300 -0.169 0.000 1.131 43 M CA 0.390 55.680 55.300 -0.017 0.000 1.046 43 M CB 0.072 32.646 32.600 -0.044 0.000 1.532 43 M HN 0.271 nan 8.290 nan 0.000 0.497 44 H N -1.113 118.001 119.070 0.072 0.000 4.945 44 H HA 0.142 4.698 4.556 0.000 0.000 0.278 44 H C 0.114 175.551 175.328 0.181 0.000 1.286 44 H CA -0.339 55.765 56.048 0.093 0.000 0.407 44 H CB -0.297 29.497 29.762 0.054 0.000 1.458 44 H HN 0.075 nan 8.280 nan 0.000 0.488 45 D N 0.247 120.826 120.400 0.297 0.000 2.328 45 D HA -0.020 4.620 4.640 0.001 0.000 0.226 45 D C -0.055 176.369 176.300 0.207 0.000 1.066 45 D CA 0.206 54.300 54.000 0.156 0.000 0.861 45 D CB -0.580 40.287 40.800 0.110 0.000 0.912 45 D HN 0.667 nan 8.370 nan 0.000 0.521 46 H N -1.357 117.731 119.070 0.031 0.000 3.109 46 H HA -0.122 4.435 4.556 0.001 0.000 0.245 46 H C -0.280 175.017 175.328 -0.051 0.000 1.187 46 H CA 0.406 56.448 56.048 -0.010 0.000 1.136 46 H CB -1.151 28.600 29.762 -0.019 0.000 1.243 46 H HN 0.228 nan 8.280 nan 0.000 0.328 47 M N 1.261 120.896 119.600 0.058 0.000 2.363 47 M HA 0.551 5.032 4.480 0.001 0.000 0.343 47 M C 0.760 177.059 176.300 -0.001 0.000 1.165 47 M CA -0.399 54.860 55.300 -0.069 0.000 1.046 47 M CB 1.606 34.134 32.600 -0.119 0.000 1.648 47 M HN 0.300 nan 8.290 nan 0.000 0.452 48 I N -1.370 119.189 120.570 -0.019 0.000 3.174 48 I HA 0.688 4.858 4.170 0.001 0.000 0.313 48 I C -1.768 174.470 176.117 0.203 0.000 1.155 48 I CA -0.996 60.355 61.300 0.085 0.000 0.977 48 I CB 2.760 40.779 38.000 0.033 0.000 1.248 48 I HN 0.498 nan 8.210 nan 0.000 0.453 49 F N 4.247 124.248 119.950 0.086 0.000 2.403 49 F HA 0.624 5.151 4.527 0.000 0.000 0.355 49 F C -1.378 174.466 175.800 0.075 0.000 1.119 49 F CA -0.866 57.204 58.000 0.115 0.000 1.007 49 F CB 1.385 40.462 39.000 0.128 0.000 1.194 49 F HN 0.301 nan 8.300 nan 0.000 0.443 50 L N 6.082 127.073 121.223 -0.387 0.000 2.260 50 L HA 0.663 5.003 4.340 0.001 0.000 0.289 50 L C -0.179 176.342 176.870 -0.581 0.000 1.057 50 L CA -0.444 54.188 54.840 -0.346 0.000 0.811 50 L CB 0.724 42.647 42.059 -0.228 0.000 1.184 50 L HN 0.723 nan 8.230 nan 0.000 0.429 51 A N 2.436 125.067 122.820 -0.315 0.000 2.374 51 A HA 0.698 5.018 4.320 0.001 0.000 0.305 51 A C -0.123 177.469 177.584 0.014 0.000 1.053 51 A CA -0.555 51.378 52.037 -0.174 0.000 0.726 51 A CB 0.845 19.852 19.000 0.013 0.000 1.229 51 A HN 0.550 nan 8.150 nan 0.000 0.431 52 T N 2.991 117.599 114.554 0.090 0.000 2.888 52 T HA 0.179 4.529 4.350 0.001 0.000 0.301 52 T C 0.382 175.198 174.700 0.194 0.000 1.001 52 T CA 0.440 62.639 62.100 0.164 0.000 1.147 52 T CB 0.181 69.180 68.868 0.218 0.000 0.931 52 T HN 0.660 nan 8.240 nan 0.000 0.541 53 Q N 2.363 122.207 119.800 0.073 0.000 2.332 53 Q HA 0.081 4.421 4.340 0.001 0.000 0.263 53 Q C 1.353 177.290 176.000 -0.105 0.000 0.979 53 Q CA -0.155 55.630 55.803 -0.031 0.000 0.885 53 Q CB 0.826 29.557 28.738 -0.012 0.000 1.218 53 Q HN 0.680 nan 8.270 nan 0.000 0.405 54 Q N 0.947 120.547 119.800 -0.334 0.000 2.187 54 Q HA -0.051 4.290 4.340 0.001 0.000 0.199 54 Q C -0.412 175.506 176.000 -0.136 0.000 0.957 54 Q CA 0.844 56.422 55.803 -0.375 0.000 0.857 54 Q CB 0.473 28.868 28.738 -0.572 0.000 0.929 54 Q HN 0.570 nan 8.270 nan 0.000 0.453 55 D N 1.456 121.794 120.400 -0.104 0.000 2.453 55 D HA 0.093 4.734 4.640 0.001 0.000 0.238 55 D C 1.339 177.624 176.300 -0.024 0.000 1.088 55 D CA -0.128 53.842 54.000 -0.051 0.000 0.854 55 D CB 1.416 42.186 40.800 -0.051 0.000 1.076 55 D HN 0.052 nan 8.370 nan 0.000 0.533 56 I N 0.062 120.629 120.570 -0.005 0.000 2.264 56 I HA -0.264 3.907 4.170 0.001 0.000 0.248 56 I C 1.907 178.027 176.117 0.004 0.000 1.111 56 I CA 1.265 62.568 61.300 0.006 0.000 1.382 56 I CB -1.548 36.461 38.000 0.014 0.000 1.060 56 I HN 0.095 nan 8.210 nan 0.000 0.418 57 S N 1.311 117.011 115.700 0.001 0.000 2.481 57 S HA 0.138 4.608 4.470 0.001 0.000 0.231 57 S C 1.124 175.725 174.600 0.001 0.000 0.996 57 S CA -0.002 58.200 58.200 0.003 0.000 0.942 57 S CB -0.847 62.354 63.200 0.001 0.000 0.768 57 S HN 0.431 nan 8.310 nan 0.000 0.520 58 I N 2.521 123.090 120.570 -0.003 0.000 2.575 58 I HA 0.167 4.337 4.170 0.001 0.000 0.285 58 I C 0.379 176.500 176.117 0.007 0.000 1.085 58 I CA -0.258 61.041 61.300 -0.002 0.000 1.403 58 I CB 0.888 38.882 38.000 -0.011 0.000 1.409 58 I HN 0.042 nan 8.210 nan 0.000 0.557 59 D N 2.859 123.266 120.400 0.011 0.000 2.380 59 D HA 0.053 4.694 4.640 0.001 0.000 0.212 59 D C 0.174 176.489 176.300 0.025 0.000 1.021 59 D CA 0.875 54.885 54.000 0.018 0.000 0.884 59 D CB 0.440 41.250 40.800 0.017 0.000 1.001 59 D HN 0.498 nan 8.370 nan 0.000 0.506 60 E N 1.185 121.399 120.200 0.022 0.000 2.795 60 E HA 0.255 4.606 4.350 0.001 0.000 0.226 60 E C -2.482 174.135 176.600 0.028 0.000 1.088 60 E CA -1.625 54.794 56.400 0.032 0.000 0.812 60 E CB 1.768 31.486 29.700 0.029 0.000 1.328 60 E HN -0.005 nan 8.360 nan 0.000 0.410 61 P HA 0.126 nan 4.420 nan 0.000 0.276 61 P C 0.176 177.499 177.300 0.038 0.000 1.235 61 P CA -0.214 62.899 63.100 0.022 0.000 0.772 61 P CB 1.177 32.894 31.700 0.028 0.000 0.871 62 G N 1.085 109.873 108.800 -0.020 0.000 2.557 62 G HA2 0.079 4.039 3.960 0.001 0.000 0.292 62 G HA3 0.079 4.039 3.960 0.001 0.000 0.292 62 G C 0.709 175.486 174.900 -0.205 0.000 1.237 62 G CA -0.430 44.620 45.100 -0.083 0.000 0.978 62 G HN 0.552 nan 8.290 nan 0.000 0.498 63 E N -0.823 119.039 120.200 -0.564 0.000 2.160 63 E HA -0.183 4.168 4.350 0.001 0.000 0.195 63 E C 1.548 177.983 176.600 -0.275 0.000 0.991 63 E CA 1.591 57.599 56.400 -0.652 0.000 0.810 63 E CB -0.009 29.063 29.700 -1.046 0.000 0.742 63 E HN 0.547 nan 8.360 nan 0.000 0.466 64 D N 0.071 120.337 120.400 -0.224 0.000 2.218 64 D HA -0.140 4.500 4.640 0.001 0.000 0.204 64 D C 1.269 177.481 176.300 -0.146 0.000 0.976 64 D CA 1.082 54.991 54.000 -0.152 0.000 0.853 64 D CB 0.088 40.814 40.800 -0.123 0.000 0.939 64 D HN 0.231 nan 8.370 nan 0.000 0.481 65 E N -0.558 119.558 120.200 -0.138 0.000 2.474 65 E HA 0.077 4.428 4.350 0.001 0.000 0.194 65 E C 0.028 176.521 176.600 -0.178 0.000 1.041 65 E CA 0.124 56.437 56.400 -0.144 0.000 0.874 65 E CB 0.588 30.233 29.700 -0.093 0.000 0.914 65 E HN 0.225 nan 8.360 nan 0.000 0.498 66 I N 0.548 121.041 120.570 -0.128 0.000 2.525 66 I HA 0.248 4.419 4.170 0.001 0.000 0.301 66 I C 0.300 176.354 176.117 -0.105 0.000 0.992 66 I CA -0.912 60.343 61.300 -0.075 0.000 1.162 66 I CB 0.452 38.516 38.000 0.107 0.000 1.332 66 I HN -0.144 nan 8.210 nan 0.000 0.458 67 F N 2.157 122.147 119.950 0.065 0.000 2.545 67 F HA 0.030 4.557 4.527 0.001 0.000 0.348 67 F C 2.066 177.952 175.800 0.142 0.000 1.163 67 F CA 0.085 58.130 58.000 0.075 0.000 1.331 67 F CB 0.625 39.654 39.000 0.048 0.000 1.138 67 F HN 0.640 nan 8.300 nan 0.000 0.602 68 T N -1.133 113.632 114.554 0.351 0.000 2.985 68 T HA 0.009 4.359 4.350 0.001 0.000 0.266 68 T C 0.454 175.385 174.700 0.384 0.000 1.076 68 T CA 0.566 62.850 62.100 0.306 0.000 1.135 68 T CB -0.267 68.735 68.868 0.223 0.000 0.890 68 T HN 0.395 nan 8.240 nan 0.000 0.480 69 V N 0.504 120.622 119.914 0.340 0.000 2.472 69 V HA 0.849 4.970 4.120 0.001 0.000 0.290 69 V C 0.033 176.281 176.094 0.257 0.000 1.037 69 V CA 0.148 62.654 62.300 0.343 0.000 0.908 69 V CB 1.019 32.963 31.823 0.202 0.000 0.985 69 V HN 0.624 nan 8.190 nan 0.000 0.454 70 G N 3.628 112.597 108.800 0.282 0.000 2.815 70 G HA2 0.587 4.547 3.960 0.001 0.000 0.305 70 G HA3 0.587 4.547 3.960 0.001 0.000 0.305 70 G C -0.903 173.895 174.900 -0.170 0.000 1.277 70 G CA -0.255 44.703 45.100 -0.236 0.000 0.795 70 G HN 0.795 nan 8.290 nan 0.000 0.528 71 T N 0.593 114.896 114.554 -0.418 0.000 2.833 71 T HA 0.339 4.689 4.350 0.001 0.000 0.297 71 T C -0.939 173.785 174.700 0.041 0.000 1.015 71 T CA -0.132 61.918 62.100 -0.082 0.000 0.963 71 T CB 0.890 69.696 68.868 -0.103 0.000 0.955 71 T HN 0.420 nan 8.240 nan 0.000 0.449 72 Y N 3.345 123.749 120.300 0.174 0.000 2.650 72 Y HA 0.220 4.770 4.550 0.001 0.000 0.331 72 Y C 0.303 176.259 175.900 0.093 0.000 1.165 72 Y CA 0.579 58.809 58.100 0.218 0.000 1.473 72 Y CB 0.287 38.865 38.460 0.197 0.000 1.224 72 Y HN 0.507 nan 8.280 nan 0.000 0.533 73 T N 7.151 121.597 114.554 -0.180 0.000 2.900 73 T HA 0.279 4.629 4.350 0.001 0.000 0.295 73 T C -1.308 173.251 174.700 -0.235 0.000 1.044 73 T CA -1.041 60.956 62.100 -0.172 0.000 0.995 73 T CB 1.527 70.341 68.868 -0.090 0.000 1.072 73 T HN 0.511 nan 8.240 nan 0.000 0.473 74 K N 2.869 123.173 120.400 -0.161 0.000 2.235 74 K HA 0.523 4.843 4.320 0.001 0.000 0.266 74 K C -0.560 176.005 176.600 -0.059 0.000 0.980 74 K CA -0.679 55.540 56.287 -0.113 0.000 0.849 74 K CB 0.730 33.174 32.500 -0.093 0.000 1.098 74 K HN 0.555 nan 8.250 nan 0.000 0.445 75 I N 5.554 126.107 120.570 -0.029 0.000 2.452 75 I HA -0.001 4.169 4.170 0.001 0.000 0.287 75 I C 1.102 177.228 176.117 0.014 0.000 1.079 75 I CA 0.112 61.397 61.300 -0.026 0.000 1.387 75 I CB 0.877 38.843 38.000 -0.056 0.000 1.404 75 I HN 0.664 nan 8.210 nan 0.000 0.522 76 K N 4.348 124.742 120.400 -0.011 0.000 2.214 76 K HA 0.099 4.419 4.320 0.001 0.000 0.201 76 K C 0.492 177.100 176.600 0.013 0.000 1.049 76 K CA 0.467 56.757 56.287 0.004 0.000 0.978 76 K CB 0.443 32.925 32.500 -0.029 0.000 0.842 76 K HN 0.578 nan 8.250 nan 0.000 0.474 77 Q N 0.489 120.285 119.800 -0.008 0.000 2.315 77 Q HA 0.428 4.769 4.340 0.001 0.000 0.273 77 Q C -1.813 174.186 176.000 -0.001 0.000 1.053 77 Q CA -0.439 55.367 55.803 0.006 0.000 0.817 77 Q CB 2.207 30.960 28.738 0.024 0.000 1.326 77 Q HN 0.006 nan 8.270 nan 0.000 0.423 78 M N 4.619 124.214 119.600 -0.009 0.000 2.327 78 M HA 0.503 4.983 4.480 0.001 0.000 0.298 78 M C -2.178 174.119 176.300 -0.005 0.000 1.065 78 M CA -1.072 54.218 55.300 -0.016 0.000 0.916 78 M CB 1.624 34.190 32.600 -0.056 0.000 1.630 78 M HN 0.703 nan 8.290 nan 0.000 0.442 79 L N 5.314 126.541 121.223 0.005 0.000 2.376 79 L HA 0.572 4.912 4.340 0.001 0.000 0.275 79 L C -1.241 175.628 176.870 -0.002 0.000 0.987 79 L CA -0.283 54.560 54.840 0.005 0.000 0.828 79 L CB 1.499 43.567 42.059 0.015 0.000 1.249 79 L HN 0.572 nan 8.230 nan 0.000 0.409 80 K N 4.390 124.785 120.400 -0.007 0.000 2.285 80 K HA 0.311 4.631 4.320 0.001 0.000 0.286 80 K C -0.613 175.984 176.600 -0.006 0.000 1.072 80 K CA -0.495 55.787 56.287 -0.009 0.000 0.913 80 K CB 0.649 33.141 32.500 -0.013 0.000 1.067 80 K HN 0.591 nan 8.250 nan 0.000 0.479 81 L N 6.069 127.290 121.223 -0.005 0.000 2.468 81 L HA 0.264 4.604 4.340 0.001 0.000 0.254 81 L C -1.287 175.580 176.870 -0.004 0.000 1.171 81 L CA -1.759 53.078 54.840 -0.004 0.000 0.809 81 L CB 0.185 42.242 42.059 -0.003 0.000 1.155 81 L HN 0.469 nan 8.230 nan 0.000 0.473 82 P HA -0.129 nan 4.420 nan 0.000 0.214 82 P C 0.778 178.077 177.300 -0.002 0.000 1.163 82 P CA 1.393 64.491 63.100 -0.003 0.000 0.883 82 P CB -0.013 31.685 31.700 -0.003 0.000 0.788 83 N N -1.166 117.533 118.700 -0.001 0.000 2.573 83 N HA 0.006 4.746 4.740 0.001 0.000 0.187 83 N C 1.217 176.727 175.510 0.001 0.000 1.107 83 N CA 1.365 54.415 53.050 0.000 0.000 0.918 83 N CB -1.130 37.358 38.487 0.001 0.000 0.966 83 N HN 0.283 nan 8.380 nan 0.000 0.448 84 G N -2.416 106.384 108.800 -0.000 0.000 2.163 84 G HA2 -0.234 3.726 3.960 0.001 0.000 0.213 84 G HA3 -0.234 3.726 3.960 0.001 0.000 0.213 84 G C 0.094 174.994 174.900 -0.000 0.000 0.991 84 G CA 0.244 45.344 45.100 -0.000 0.000 0.653 84 G HN 0.483 nan 8.290 nan 0.000 0.518 85 T N 0.405 114.960 114.554 0.000 0.000 2.847 85 T HA 0.702 5.052 4.350 0.001 0.000 0.279 85 T C 0.418 175.118 174.700 -0.001 0.000 0.984 85 T CA 0.141 62.242 62.100 0.002 0.000 0.988 85 T CB 1.054 69.924 68.868 0.003 0.000 1.040 85 T HN 0.299 nan 8.240 nan 0.000 0.528 86 I N 1.332 121.903 120.570 0.001 0.000 2.545 86 I HA 0.478 4.649 4.170 0.001 0.000 0.292 86 I C -0.077 176.046 176.117 0.010 0.000 1.040 86 I CA -0.838 60.462 61.300 0.000 0.000 1.068 86 I CB 2.153 40.148 38.000 -0.007 0.000 1.251 86 I HN 0.337 nan 8.210 nan 0.000 0.424 87 R N 5.524 126.034 120.500 0.017 0.000 2.310 87 R HA 0.696 5.037 4.340 0.001 0.000 0.324 87 R C -1.875 174.463 176.300 0.063 0.000 0.955 87 R CA -0.399 55.725 56.100 0.040 0.000 0.830 87 R CB 1.776 32.093 30.300 0.029 0.000 1.154 87 R HN 0.499 nan 8.270 nan 0.000 0.458 88 V N 6.082 126.037 119.914 0.068 0.000 2.680 88 V HA 0.504 4.624 4.120 0.001 0.000 0.309 88 V C -1.343 174.769 176.094 0.030 0.000 1.052 88 V CA -1.068 61.256 62.300 0.039 0.000 0.908 88 V CB 1.916 33.737 31.823 -0.004 0.000 1.001 88 V HN 0.727 nan 8.190 nan 0.000 0.431 89 L N 7.862 129.062 121.223 -0.039 0.000 2.272 89 L HA 0.771 5.111 4.340 0.001 0.000 0.289 89 L C -0.366 176.429 176.870 -0.125 0.000 1.032 89 L CA 0.106 54.828 54.840 -0.197 0.000 0.810 89 L CB 1.473 43.355 42.059 -0.295 0.000 1.205 89 L HN 0.668 nan 8.230 nan 0.000 0.422 90 V N 1.803 121.645 119.914 -0.120 0.000 3.046 90 V HA 0.735 4.855 4.120 0.001 0.000 0.316 90 V C -0.822 175.223 176.094 -0.081 0.000 1.104 90 V CA -0.720 61.530 62.300 -0.083 0.000 1.006 90 V CB 1.867 33.649 31.823 -0.067 0.000 1.058 90 V HN 0.882 nan 8.190 nan 0.000 0.440 91 E N 1.359 121.520 120.200 -0.066 0.000 2.241 91 E HA 0.568 4.918 4.350 0.001 0.000 0.263 91 E C -0.041 176.531 176.600 -0.047 0.000 0.882 91 E CA -0.598 55.771 56.400 -0.052 0.000 0.769 91 E CB 1.755 31.428 29.700 -0.045 0.000 1.185 91 E HN 1.264 nan 8.360 nan 0.000 0.415 92 G N 3.809 112.591 108.800 -0.028 0.000 2.398 92 G HA2 0.224 4.184 3.960 0.001 0.000 0.246 92 G HA3 0.224 4.184 3.960 0.001 0.000 0.246 92 G C 0.493 175.397 174.900 0.007 0.000 1.289 92 G CA -0.125 44.967 45.100 -0.013 0.000 0.869 92 G HN 0.591 nan 8.290 nan 0.000 0.543 93 L N 0.783 122.020 121.223 0.023 0.000 2.541 93 L HA 0.383 4.724 4.340 0.001 0.000 0.187 93 L C 0.824 177.758 176.870 0.106 0.000 1.098 93 L CA 0.617 55.489 54.840 0.053 0.000 0.846 93 L CB 0.171 42.252 42.059 0.036 0.000 1.151 93 L HN 0.358 nan 8.230 nan 0.000 0.492 94 K N 0.175 120.677 120.400 0.170 0.000 2.502 94 K HA 0.389 4.709 4.320 0.001 0.000 0.257 94 K C -1.128 175.592 176.600 0.199 0.000 0.938 94 K CA -0.714 55.682 56.287 0.182 0.000 0.819 94 K CB 2.405 35.036 32.500 0.219 0.000 1.333 94 K HN 0.002 nan 8.250 nan 0.000 0.434 95 R N 0.852 121.448 120.500 0.160 0.000 2.531 95 R HA 0.831 5.171 4.340 0.001 0.000 0.273 95 R C -0.635 175.796 176.300 0.219 0.000 1.070 95 R CA -0.816 55.390 56.100 0.177 0.000 1.112 95 R CB 1.021 31.399 30.300 0.131 0.000 1.049 95 R HN 0.569 nan 8.270 nan 0.000 0.508 96 A N 0.809 123.811 122.820 0.303 0.000 2.601 96 A HA 0.493 4.813 4.320 0.001 0.000 0.291 96 A C -1.743 176.058 177.584 0.362 0.000 1.075 96 A CA -1.055 51.149 52.037 0.278 0.000 0.671 96 A CB 1.366 20.487 19.000 0.201 0.000 1.277 96 A HN 1.046 nan 8.150 nan 0.000 0.417 97 H N -0.865 118.243 119.070 0.063 0.000 2.637 97 H HA 0.775 5.331 4.556 0.001 0.000 0.363 97 H C -0.938 174.323 175.328 -0.111 0.000 1.131 97 H CA -0.966 55.114 56.048 0.054 0.000 1.183 97 H CB 0.903 30.707 29.762 0.070 0.000 1.637 97 H HN 0.549 nan 8.280 nan 0.000 0.531 98 I N 3.770 124.297 120.570 -0.073 0.000 2.598 98 I HA -0.102 4.068 4.170 0.001 0.000 0.284 98 I C 0.191 176.250 176.117 -0.096 0.000 1.140 98 I CA 0.119 61.318 61.300 -0.170 0.000 1.420 98 I CB 1.065 39.083 38.000 0.030 0.000 1.387 98 I HN 0.625 nan 8.210 nan 0.000 0.553 99 V N 6.100 125.912 119.914 -0.171 0.000 3.497 99 V HA 0.202 4.323 4.120 0.001 0.000 0.272 99 V C 0.131 176.188 176.094 -0.060 0.000 1.474 99 V CA 0.398 62.622 62.300 -0.126 0.000 1.025 99 V CB 0.387 32.067 31.823 -0.240 0.000 0.820 99 V HN 0.760 nan 8.190 nan 0.000 0.437 100 K N -0.262 120.104 120.400 -0.057 0.000 2.561 100 K HA 0.302 4.622 4.320 0.001 0.000 0.254 100 K C -2.137 174.473 176.600 0.017 0.000 0.942 100 K CA -0.596 55.682 56.287 -0.015 0.000 0.818 100 K CB 2.058 34.530 32.500 -0.047 0.000 1.306 100 K HN 0.036 nan 8.250 nan 0.000 0.435 101 Y N 3.563 123.815 120.300 -0.080 0.000 2.402 101 Y HA 0.371 4.922 4.550 0.000 0.000 0.332 101 Y C -1.053 174.776 175.900 -0.118 0.000 0.960 101 Y CA -0.472 57.580 58.100 -0.080 0.000 1.228 101 Y CB 0.891 39.317 38.460 -0.056 0.000 1.120 101 Y HN 0.557 nan 8.280 nan 0.000 0.491 102 N N 5.069 123.588 118.700 -0.301 0.000 2.801 102 N HA 0.081 4.821 4.740 0.001 0.000 0.235 102 N C -1.019 174.141 175.510 -0.583 0.000 1.069 102 N CA -0.490 52.331 53.050 -0.381 0.000 0.946 102 N CB 0.589 38.864 38.487 -0.353 0.000 1.212 102 N HN 0.615 nan 8.380 nan 0.000 0.509 103 E N 2.961 122.946 120.200 -0.359 0.000 2.104 103 E HA 0.004 4.354 4.350 0.001 0.000 0.278 103 E C -0.184 176.185 176.600 -0.386 0.000 1.127 103 E CA -0.182 56.050 56.400 -0.279 0.000 0.897 103 E CB 0.238 29.961 29.700 0.038 0.000 1.043 103 E HN 0.485 nan 8.360 nan 0.000 0.410 104 H N 2.610 121.496 119.070 -0.307 0.000 2.645 104 H HA 0.076 4.632 4.556 0.000 0.000 0.308 104 H C 0.732 175.946 175.328 -0.190 0.000 1.495 104 H CA -0.554 55.315 56.048 -0.299 0.000 1.518 104 H CB 1.018 30.442 29.762 -0.563 0.000 1.752 104 H HN 0.626 nan 8.280 nan 0.000 0.797 105 E N 0.214 120.434 120.200 0.034 0.000 2.086 105 E HA -0.111 4.239 4.350 0.001 0.000 0.190 105 E C 0.479 177.114 176.600 0.058 0.000 0.975 105 E CA 0.701 57.122 56.400 0.035 0.000 0.813 105 E CB 0.229 29.956 29.700 0.046 0.000 0.768 105 E HN 0.474 nan 8.360 nan 0.000 0.457 106 D N -0.808 119.657 120.400 0.107 0.000 2.333 106 D HA 0.025 4.665 4.640 0.001 0.000 0.208 106 D C 0.035 176.522 176.300 0.310 0.000 0.984 106 D CA 0.548 54.676 54.000 0.212 0.000 0.873 106 D CB 0.453 41.426 40.800 0.289 0.000 0.935 106 D HN 0.198 nan 8.370 nan 0.000 0.521 107 Y N -3.118 117.217 120.300 0.058 0.000 2.851 107 Y HA 0.384 4.934 4.550 0.000 0.000 0.359 107 Y C -1.208 174.737 175.900 0.076 0.000 1.231 107 Y CA -1.308 56.820 58.100 0.047 0.000 1.106 107 Y CB 0.396 38.867 38.460 0.018 0.000 1.409 107 Y HN -0.383 nan 8.280 nan 0.000 0.454 108 T N 1.735 116.275 114.554 -0.023 0.000 2.925 108 T HA 0.688 5.039 4.350 0.001 0.000 0.285 108 T C -0.836 173.824 174.700 -0.067 0.000 1.021 108 T CA -0.482 61.496 62.100 -0.202 0.000 1.042 108 T CB 1.504 70.233 68.868 -0.231 0.000 1.037 108 T HN 0.794 nan 8.240 nan 0.000 0.481 109 S N 0.728 116.321 115.700 -0.178 0.000 2.599 109 S HA 0.844 5.314 4.470 0.001 0.000 0.287 109 S C -1.530 172.956 174.600 -0.191 0.000 1.105 109 S CA -0.601 57.592 58.200 -0.012 0.000 0.899 109 S CB 1.675 64.987 63.200 0.186 0.000 1.100 109 S HN 0.566 nan 8.310 nan 0.000 0.482 110 V N 2.290 122.134 119.914 -0.118 0.000 2.932 110 V HA 0.480 4.601 4.120 0.001 0.000 0.307 110 V C -1.832 174.160 176.094 -0.171 0.000 1.147 110 V CA -0.730 61.458 62.300 -0.187 0.000 0.951 110 V CB 2.386 34.084 31.823 -0.208 0.000 1.031 110 V HN 1.012 nan 8.190 nan 0.000 0.426 111 D N 4.997 125.292 120.400 -0.176 0.000 2.198 111 D HA 0.620 5.260 4.640 0.001 0.000 0.245 111 D C -0.198 175.928 176.300 -0.289 0.000 1.079 111 D CA 0.284 54.171 54.000 -0.188 0.000 0.854 111 D CB 1.560 42.279 40.800 -0.135 0.000 1.148 111 D HN 0.678 nan 8.370 nan 0.000 0.456 112 I N -1.999 118.368 120.570 -0.339 0.000 2.828 112 I HA 0.492 4.663 4.170 0.001 0.000 0.302 112 I C -1.070 174.818 176.117 -0.382 0.000 1.101 112 I CA -0.991 60.039 61.300 -0.450 0.000 1.031 112 I CB 2.167 39.815 38.000 -0.586 0.000 1.231 112 I HN -0.012 nan 8.210 nan 0.000 0.427 113 Q N 3.873 123.408 119.800 -0.441 0.000 2.333 113 Q HA 0.467 4.808 4.340 0.001 0.000 0.268 113 Q C -1.353 174.560 176.000 -0.145 0.000 1.007 113 Q CA -1.137 54.490 55.803 -0.295 0.000 0.810 113 Q CB 2.629 31.190 28.738 -0.296 0.000 1.264 113 Q HN 0.470 nan 8.270 nan 0.000 0.452 114 L N 2.973 124.136 121.223 -0.099 0.000 2.490 114 L HA 0.117 4.458 4.340 0.001 0.000 0.274 114 L C 0.063 176.990 176.870 0.095 0.000 1.201 114 L CA 0.834 55.674 54.840 0.001 0.000 0.869 114 L CB -0.106 41.942 42.059 -0.017 0.000 1.123 114 L HN 0.533 nan 8.230 nan 0.000 0.484 115 I N 2.668 123.323 120.570 0.141 0.000 2.359 115 I HA 0.173 4.343 4.170 0.001 0.000 0.294 115 I C -0.154 176.051 176.117 0.146 0.000 0.987 115 I CA -0.743 60.651 61.300 0.156 0.000 1.225 115 I CB 1.159 39.249 38.000 0.150 0.000 1.366 115 I HN 0.510 nan 8.210 nan 0.000 0.466 116 H N 5.643 124.743 119.070 0.049 0.000 2.527 116 H HA 0.260 4.817 4.556 0.001 0.000 0.321 116 H C -0.740 174.604 175.328 0.027 0.000 1.087 116 H CA -0.276 55.792 56.048 0.035 0.000 1.337 116 H CB 0.836 30.614 29.762 0.026 0.000 1.440 116 H HN 0.471 nan 8.280 nan 0.000 0.490 117 E N 4.486 124.398 120.200 -0.479 0.000 2.089 117 E HA 0.084 4.434 4.350 0.001 0.000 0.284 117 E C -0.370 176.019 176.600 -0.353 0.000 1.023 117 E CA -0.771 55.445 56.400 -0.306 0.000 0.819 117 E CB 0.773 30.352 29.700 -0.202 0.000 1.076 117 E HN 0.686 nan 8.360 nan 0.000 0.396 122 D N -0.102 120.288 120.400 -0.017 0.000 2.494 122 D HA 0.312 4.952 4.640 0.001 0.000 0.259 122 D C 0.539 176.829 176.300 -0.015 0.000 1.109 122 D CA -0.124 53.867 54.000 -0.014 0.000 1.040 122 D CB 1.716 42.506 40.800 -0.016 0.000 1.175 122 D HN 0.681 nan 8.370 nan 0.000 0.584 123 T N -2.809 111.737 114.554 -0.013 0.000 3.043 123 T HA -0.010 4.341 4.350 0.001 0.000 0.263 123 T C 1.331 176.021 174.700 -0.017 0.000 1.094 123 T CA 0.557 62.649 62.100 -0.013 0.000 1.127 123 T CB -0.076 68.787 68.868 -0.010 0.000 0.905 123 T HN 0.287 nan 8.240 nan 0.000 0.490 124 E N 1.405 121.595 120.200 -0.017 0.000 2.058 124 E HA -0.179 4.172 4.350 0.001 0.000 0.194 124 E C 1.897 178.480 176.600 -0.028 0.000 0.997 124 E CA 1.402 57.789 56.400 -0.021 0.000 0.801 124 E CB -0.147 29.541 29.700 -0.020 0.000 0.746 124 E HN 0.422 nan 8.360 nan 0.000 0.450 125 D N 0.461 120.844 120.400 -0.029 0.000 2.190 125 D HA -0.168 4.472 4.640 0.001 0.000 0.200 125 D C 1.689 177.966 176.300 -0.037 0.000 0.992 125 D CA 1.066 55.045 54.000 -0.036 0.000 0.854 125 D CB -0.124 40.656 40.800 -0.034 0.000 0.936 125 D HN 0.307 nan 8.370 nan 0.000 0.462 126 E N 0.428 120.610 120.200 -0.030 0.000 2.072 126 E HA -0.070 4.281 4.350 0.001 0.000 0.191 126 E C 2.131 178.712 176.600 -0.032 0.000 0.985 126 E CA 0.877 57.260 56.400 -0.028 0.000 0.801 126 E CB -0.018 29.669 29.700 -0.021 0.000 0.750 126 E HN 0.191 nan 8.360 nan 0.000 0.452 127 A N 1.561 124.362 122.820 -0.031 0.000 1.858 127 A HA -0.174 4.147 4.320 0.001 0.000 0.216 127 A C 2.244 179.797 177.584 -0.052 0.000 1.190 127 A CA 1.129 53.144 52.037 -0.035 0.000 0.617 127 A CB -0.845 18.137 19.000 -0.030 0.000 0.827 127 A HN 0.128 nan 8.150 nan 0.000 0.443 128 L N -1.211 119.979 121.223 -0.056 0.000 2.043 128 L HA -0.290 4.050 4.340 0.001 0.000 0.212 128 L C 2.885 179.705 176.870 -0.084 0.000 1.075 128 L CA 1.904 56.700 54.840 -0.074 0.000 0.752 128 L CB -0.525 41.495 42.059 -0.066 0.000 0.891 128 L HN 0.448 nan 8.230 nan 0.000 0.432 129 M N -1.100 118.460 119.600 -0.067 0.000 2.132 129 M HA -0.178 4.303 4.480 0.001 0.000 0.263 129 M C 2.408 178.675 176.300 -0.055 0.000 1.065 129 M CA 1.635 56.896 55.300 -0.064 0.000 1.122 129 M CB -0.312 32.257 32.600 -0.052 0.000 1.365 129 M HN 0.078 nan 8.290 nan 0.000 0.411 130 R N -0.391 120.081 120.500 -0.047 0.000 2.091 130 R HA -0.109 4.232 4.340 0.001 0.000 0.238 130 R C 2.212 178.479 176.300 -0.055 0.000 1.136 130 R CA 1.946 58.025 56.100 -0.034 0.000 0.959 130 R CB -0.977 29.307 30.300 -0.027 0.000 0.856 130 R HN 0.342 nan 8.270 nan 0.000 0.437 131 T N 1.447 115.937 114.554 -0.107 0.000 2.708 131 T HA -0.095 4.255 4.350 0.001 0.000 0.266 131 T C 1.779 176.317 174.700 -0.270 0.000 1.037 131 T CA 0.910 62.874 62.100 -0.227 0.000 1.146 131 T CB -0.187 68.514 68.868 -0.279 0.000 0.865 131 T HN 0.144 nan 8.240 nan 0.000 0.435 132 L N 0.591 121.715 121.223 -0.165 0.000 2.012 132 L HA -0.107 4.234 4.340 0.001 0.000 0.210 132 L C 2.394 179.277 176.870 0.022 0.000 1.073 132 L CA 1.485 56.268 54.840 -0.095 0.000 0.748 132 L CB -0.353 41.645 42.059 -0.102 0.000 0.891 132 L HN 0.309 nan 8.230 nan 0.000 0.431 133 L N -0.591 120.649 121.223 0.028 0.000 2.046 133 L HA -0.270 4.071 4.340 0.001 0.000 0.208 133 L C 2.211 179.181 176.870 0.167 0.000 1.077 133 L CA 1.704 56.616 54.840 0.120 0.000 0.747 133 L CB -0.640 41.463 42.059 0.073 0.000 0.896 133 L HN 0.384 nan 8.230 nan 0.000 0.432 134 D N -0.809 119.657 120.400 0.111 0.000 2.084 134 D HA -0.217 4.423 4.640 0.001 0.000 0.196 134 D C 2.130 178.592 176.300 0.270 0.000 0.985 134 D CA 1.407 55.500 54.000 0.155 0.000 0.826 134 D CB 0.100 40.978 40.800 0.129 0.000 0.978 134 D HN 0.232 nan 8.370 nan 0.000 0.456 135 H N -0.651 118.479 119.070 0.099 0.000 2.319 135 H HA -0.094 4.462 4.556 0.001 0.000 0.299 135 H C 1.875 177.318 175.328 0.193 0.000 1.092 135 H CA 1.270 57.386 56.048 0.113 0.000 1.302 135 H CB -1.024 28.786 29.762 0.080 0.000 1.373 135 H HN 0.282 nan 8.280 nan 0.000 0.497 136 F N 1.000 121.059 119.950 0.182 0.000 2.126 136 F HA -0.250 4.277 4.527 0.000 0.000 0.299 136 F C 2.287 178.189 175.800 0.169 0.000 1.096 136 F CA 1.615 59.712 58.000 0.161 0.000 1.255 136 F CB 0.085 39.142 39.000 0.095 0.000 0.997 136 F HN 0.134 nan 8.300 nan 0.000 0.479 137 D N -0.355 120.103 120.400 0.096 0.000 2.117 137 D HA -0.194 4.446 4.640 0.001 0.000 0.198 137 D C 2.129 178.413 176.300 -0.027 0.000 0.982 137 D CA 1.354 55.336 54.000 -0.030 0.000 0.828 137 D CB -0.137 40.686 40.800 0.038 0.000 0.967 137 D HN 0.390 nan 8.370 nan 0.000 0.464 138 Q N -1.217 118.613 119.800 0.050 0.000 2.061 138 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 138 Q C 1.917 177.931 176.000 0.023 0.000 0.984 138 Q CA 1.544 57.366 55.803 0.032 0.000 0.846 138 Q CB -0.303 28.460 28.738 0.042 0.000 0.902 138 Q HN 0.495 nan 8.270 nan 0.000 0.421 139 Y N 0.833 121.089 120.300 -0.073 0.000 2.200 139 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 139 Y C 1.795 177.609 175.900 -0.143 0.000 1.137 139 Y CA 1.305 59.354 58.100 -0.084 0.000 1.163 139 Y CB -0.173 38.268 38.460 -0.032 0.000 0.988 139 Y HN 0.024 nan 8.280 nan 0.000 0.518 140 I N 0.208 120.558 120.570 -0.367 0.000 2.179 140 I HA -0.332 3.838 4.170 0.001 0.000 0.242 140 I C 2.308 178.250 176.117 -0.292 0.000 1.088 140 I CA 1.744 62.783 61.300 -0.436 0.000 1.357 140 I CB -0.425 37.319 38.000 -0.428 0.000 1.051 140 I HN 0.131 nan 8.210 nan 0.000 0.409 141 K N 0.819 121.104 120.400 -0.191 0.000 2.063 141 K HA -0.127 4.193 4.320 0.001 0.000 0.208 141 K C 2.002 178.525 176.600 -0.128 0.000 1.048 141 K CA 1.415 57.624 56.287 -0.129 0.000 0.928 141 K CB -0.112 32.341 32.500 -0.079 0.000 0.713 141 K HN 0.278 nan 8.250 nan 0.000 0.442 142 I N 0.250 120.736 120.570 -0.140 0.000 2.286 142 I HA -0.254 3.916 4.170 0.001 0.000 0.245 142 I C 2.018 178.042 176.117 -0.156 0.000 1.104 142 I CA 0.916 62.146 61.300 -0.117 0.000 1.397 142 I CB -0.160 37.798 38.000 -0.070 0.000 1.072 142 I HN 0.077 nan 8.210 nan 0.000 0.417 143 S N 0.790 116.330 115.700 -0.268 0.000 2.353 143 S HA -0.269 4.201 4.470 0.001 0.000 0.222 143 S C 1.994 176.494 174.600 -0.167 0.000 1.035 143 S CA 1.609 59.659 58.200 -0.251 0.000 1.025 143 S CB -0.354 62.620 63.200 -0.377 0.000 0.902 143 S HN 0.367 nan 8.310 nan 0.000 0.440 144 K N 1.539 121.838 120.400 -0.168 0.000 2.074 144 K HA -0.196 4.124 4.320 0.001 0.000 0.209 144 K C 2.228 178.774 176.600 -0.090 0.000 1.048 144 K CA 1.647 57.861 56.287 -0.121 0.000 0.926 144 K CB -0.161 32.269 32.500 -0.117 0.000 0.713 144 K HN 0.267 nan 8.250 nan 0.000 0.444 145 K N 0.586 120.935 120.400 -0.085 0.000 2.057 145 K HA -0.090 4.231 4.320 0.001 0.000 0.206 145 K C 2.125 178.692 176.600 -0.056 0.000 1.050 145 K CA 1.262 57.513 56.287 -0.061 0.000 0.935 145 K CB -0.065 32.403 32.500 -0.054 0.000 0.715 145 K HN 0.174 nan 8.250 nan 0.000 0.439 146 I N 1.281 121.812 120.570 -0.066 0.000 2.179 146 I HA -0.283 3.887 4.170 0.001 0.000 0.242 146 I C 2.534 178.607 176.117 -0.073 0.000 1.088 146 I CA 1.588 62.852 61.300 -0.061 0.000 1.357 146 I CB -0.329 37.638 38.000 -0.054 0.000 1.051 146 I HN 0.354 nan 8.210 nan 0.000 0.409 147 S N 1.085 116.741 115.700 -0.074 0.000 2.423 147 S HA -0.107 4.363 4.470 0.001 0.000 0.231 147 S C 2.154 176.732 174.600 -0.036 0.000 1.014 147 S CA 0.877 59.035 58.200 -0.069 0.000 0.965 147 S CB -0.304 62.856 63.200 -0.066 0.000 0.785 147 S HN 0.391 nan 8.310 nan 0.000 0.495 148 A N 1.953 124.756 122.820 -0.030 0.000 1.873 148 A HA -0.042 4.279 4.320 0.001 0.000 0.215 148 A C 2.119 179.720 177.584 0.029 0.000 1.186 148 A CA 1.457 53.501 52.037 0.012 0.000 0.616 148 A CB -0.838 18.157 19.000 -0.008 0.000 0.823 148 A HN 0.688 nan 8.150 nan 0.000 0.442 149 E N -0.726 119.464 120.200 -0.016 0.000 2.160 149 E HA -0.142 4.208 4.350 0.001 0.000 0.195 149 E C 2.014 178.580 176.600 -0.057 0.000 0.991 149 E CA 1.567 57.950 56.400 -0.029 0.000 0.810 149 E CB -0.351 29.326 29.700 -0.037 0.000 0.742 149 E HN 0.597 nan 8.360 nan 0.000 0.466 150 T N 0.363 114.856 114.554 -0.102 0.000 2.701 150 T HA -0.197 4.153 4.350 0.001 0.000 0.263 150 T C 1.574 176.228 174.700 -0.078 0.000 1.040 150 T CA 1.247 63.227 62.100 -0.202 0.000 1.147 150 T CB -0.484 68.148 68.868 -0.393 0.000 0.865 150 T HN 0.257 nan 8.240 nan 0.000 0.426 151 Y N 2.110 122.343 120.300 -0.111 0.000 2.193 151 Y HA -0.134 4.416 4.550 0.000 0.000 0.285 151 Y C 2.460 178.333 175.900 -0.045 0.000 1.166 151 Y CA 0.950 59.013 58.100 -0.063 0.000 1.181 151 Y CB -0.699 37.732 38.460 -0.049 0.000 0.976 151 Y HN 0.189 nan 8.280 nan 0.000 0.520 152 A N 0.043 122.816 122.820 -0.078 0.000 1.930 152 A HA -0.031 4.289 4.320 0.001 0.000 0.217 152 A C 2.423 179.921 177.584 -0.144 0.000 1.175 152 A CA 1.630 53.586 52.037 -0.134 0.000 0.627 152 A CB -1.365 17.613 19.000 -0.035 0.000 0.815 152 A HN 0.570 nan 8.150 nan 0.000 0.443 153 A N -0.708 122.049 122.820 -0.104 0.000 1.873 153 A HA 0.006 4.326 4.320 0.001 0.000 0.215 153 A C 2.207 179.739 177.584 -0.087 0.000 1.186 153 A CA 1.682 53.675 52.037 -0.074 0.000 0.616 153 A CB -0.963 18.010 19.000 -0.044 0.000 0.823 153 A HN 0.373 nan 8.150 nan 0.000 0.442 154 V N -0.257 119.592 119.914 -0.109 0.000 2.515 154 V HA -0.199 3.921 4.120 0.001 0.000 0.250 154 V C 2.708 178.704 176.094 -0.163 0.000 1.058 154 V CA 2.388 64.631 62.300 -0.095 0.000 1.064 154 V CB -0.897 30.894 31.823 -0.054 0.000 0.675 154 V HN 0.625 nan 8.190 nan 0.000 0.461 155 T N -0.485 113.893 114.554 -0.294 0.000 2.759 155 T HA -0.175 4.176 4.350 0.001 0.000 0.269 155 T C 1.204 175.813 174.700 -0.152 0.000 1.042 155 T CA 1.575 63.497 62.100 -0.297 0.000 1.140 155 T CB -0.285 68.347 68.868 -0.393 0.000 0.864 155 T HN 0.444 nan 8.240 nan 0.000 0.455 156 D N 0.886 121.218 120.400 -0.114 0.000 2.434 156 D HA 0.223 4.864 4.640 0.001 0.000 0.232 156 D C -0.110 176.162 176.300 -0.048 0.000 1.166 156 D CA 0.070 54.028 54.000 -0.069 0.000 0.830 156 D CB -0.131 40.636 40.800 -0.056 0.000 0.960 156 D HN 0.425 nan 8.370 nan 0.000 0.497 157 I N 1.359 121.901 120.570 -0.048 0.000 2.312 157 I HA 0.075 4.245 4.170 0.001 0.000 0.290 157 I C 1.299 177.402 176.117 -0.022 0.000 1.008 157 I CA -0.404 60.880 61.300 -0.028 0.000 1.226 157 I CB 1.611 39.600 38.000 -0.019 0.000 1.371 157 I HN -0.260 nan 8.210 nan 0.000 0.468 158 E N 4.083 124.274 120.200 -0.016 0.000 2.385 158 E HA -0.003 4.347 4.350 0.001 0.000 0.194 158 E C -0.186 176.410 176.600 -0.007 0.000 1.013 158 E CA 0.496 56.888 56.400 -0.012 0.000 0.866 158 E CB 0.221 29.915 29.700 -0.011 0.000 0.832 158 E HN 0.612 nan 8.360 nan 0.000 0.500 159 E N 1.440 121.638 120.200 -0.004 0.000 2.146 159 E HA 0.124 4.474 4.350 0.001 0.000 0.282 159 E C -1.923 174.678 176.600 0.002 0.000 0.989 159 E CA -1.940 54.460 56.400 -0.001 0.000 0.799 159 E CB 1.272 30.972 29.700 0.000 0.000 1.088 159 E HN -0.155 nan 8.360 nan 0.000 0.397 160 P HA -0.152 nan 4.420 nan 0.000 0.215 160 P C 1.276 178.583 177.300 0.011 0.000 1.153 160 P CA 1.162 64.266 63.100 0.007 0.000 0.853 160 P CB 0.276 31.980 31.700 0.006 0.000 0.788 161 G N -0.220 108.586 108.800 0.009 0.000 2.402 161 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 161 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 161 G C 1.793 176.701 174.900 0.014 0.000 1.162 161 G CA 0.475 45.583 45.100 0.012 0.000 0.777 161 G HN 0.213 nan 8.290 nan 0.000 0.539 162 R N -0.393 120.113 120.500 0.010 0.000 2.115 162 R HA 0.126 4.466 4.340 0.001 0.000 0.230 162 R C 2.426 178.736 176.300 0.016 0.000 1.111 162 R CA 1.222 57.329 56.100 0.011 0.000 0.976 162 R CB -0.267 30.037 30.300 0.007 0.000 0.870 162 R HN 0.438 nan 8.270 nan 0.000 0.445 163 M N -0.098 119.512 119.600 0.016 0.000 2.132 163 M HA -0.084 4.396 4.480 0.001 0.000 0.263 163 M C 2.093 178.415 176.300 0.037 0.000 1.065 163 M CA 1.921 57.235 55.300 0.023 0.000 1.122 163 M CB -0.087 32.521 32.600 0.014 0.000 1.365 163 M HN 0.237 nan 8.290 nan 0.000 0.411 164 A N 0.639 123.480 122.820 0.035 0.000 1.883 164 A HA -0.213 4.108 4.320 0.001 0.000 0.217 164 A C 1.623 179.237 177.584 0.049 0.000 1.186 164 A CA 2.245 54.310 52.037 0.047 0.000 0.624 164 A CB -1.031 17.994 19.000 0.042 0.000 0.822 164 A HN 0.583 nan 8.150 nan 0.000 0.444 165 D N 0.023 120.443 120.400 0.033 0.000 2.084 165 D HA -0.132 4.508 4.640 0.001 0.000 0.194 165 D C 1.841 178.146 176.300 0.008 0.000 0.990 165 D CA 1.123 55.134 54.000 0.019 0.000 0.826 165 D CB -0.314 40.490 40.800 0.008 0.000 0.971 165 D HN 0.314 nan 8.370 nan 0.000 0.453 166 I N 0.659 121.241 120.570 0.019 0.000 2.252 166 I HA -0.156 4.015 4.170 0.001 0.000 0.245 166 I C 2.512 178.679 176.117 0.084 0.000 1.102 166 I CA 0.575 61.890 61.300 0.025 0.000 1.385 166 I CB -1.082 36.956 38.000 0.062 0.000 1.064 166 I HN -0.086 nan 8.210 nan 0.000 0.414 167 V N 1.402 121.381 119.914 0.108 0.000 2.343 167 V HA -0.262 3.858 4.120 0.001 0.000 0.247 167 V C 2.821 178.980 176.094 0.108 0.000 1.051 167 V CA 1.779 64.165 62.300 0.143 0.000 1.036 167 V CB -1.185 30.708 31.823 0.116 0.000 0.654 167 V HN 0.455 nan 8.190 nan 0.000 0.451 168 A N 0.669 123.529 122.820 0.068 0.000 1.940 168 A HA -0.224 4.097 4.320 0.001 0.000 0.219 168 A C 2.505 180.074 177.584 -0.026 0.000 1.176 168 A CA 2.241 54.301 52.037 0.039 0.000 0.631 168 A CB -0.774 18.256 19.000 0.049 0.000 0.814 168 A HN 0.708 nan 8.150 nan 0.000 0.446 169 S N -1.382 114.268 115.700 -0.084 0.000 2.507 169 S HA -0.143 4.327 4.470 0.001 0.000 0.235 169 S C 1.552 175.990 174.600 -0.271 0.000 0.988 169 S CA 1.183 59.268 58.200 -0.191 0.000 0.944 169 S CB -0.617 62.428 63.200 -0.260 0.000 0.762 169 S HN 0.704 nan 8.310 nan 0.000 0.526 170 H N 0.265 119.340 119.070 0.008 0.000 2.639 170 H HA 0.417 4.974 4.556 0.001 0.000 0.267 170 H C 0.625 175.957 175.328 0.007 0.000 0.958 170 H CA -0.160 55.894 56.048 0.010 0.000 1.221 170 H CB 0.047 29.821 29.762 0.020 0.000 1.446 170 H HN 0.361 nan 8.280 nan 0.000 0.512 171 L N 3.742 125.027 121.223 0.103 0.000 2.483 171 L HA 0.059 4.399 4.340 0.001 0.000 0.276 171 L C -1.500 175.378 176.870 0.013 0.000 1.213 171 L CA -1.328 53.544 54.840 0.054 0.000 0.843 171 L CB 0.252 42.331 42.059 0.033 0.000 1.107 171 L HN -0.043 nan 8.230 nan 0.000 0.487 172 P HA 0.189 nan 4.420 nan 0.000 0.230 172 P C -0.792 176.481 177.300 -0.045 0.000 1.791 172 P CA 0.063 63.160 63.100 -0.005 0.000 1.020 172 P CB -0.104 31.605 31.700 0.015 0.000 1.977 173 L N 1.468 122.637 121.223 -0.089 0.000 2.343 173 L HA 0.389 4.729 4.340 0.001 0.000 0.275 173 L C 0.988 177.780 176.870 -0.130 0.000 1.056 173 L CA -1.182 53.557 54.840 -0.169 0.000 0.804 173 L CB 1.133 43.014 42.059 -0.296 0.000 1.203 173 L HN -0.004 nan 8.230 nan 0.000 0.440 174 K N 1.468 121.789 120.400 -0.132 0.000 2.436 174 K HA 0.060 4.381 4.320 0.001 0.000 0.275 174 K C 1.023 177.565 176.600 -0.096 0.000 0.999 174 K CA -0.209 56.026 56.287 -0.088 0.000 0.980 174 K CB 0.689 33.148 32.500 -0.068 0.000 0.919 174 K HN 0.521 nan 8.250 nan 0.000 0.484 175 L N 2.759 123.945 121.223 -0.061 0.000 2.051 175 L HA -0.323 4.017 4.340 0.001 0.000 0.214 175 L C 2.464 179.303 176.870 -0.051 0.000 1.076 175 L CA 1.807 56.616 54.840 -0.053 0.000 0.758 175 L CB -0.441 41.599 42.059 -0.032 0.000 0.890 175 L HN 0.723 nan 8.230 nan 0.000 0.433 176 K N -1.095 119.280 120.400 -0.042 0.000 2.209 176 K HA -0.196 4.125 4.320 0.001 0.000 0.204 176 K C 1.327 177.909 176.600 -0.030 0.000 1.048 176 K CA 1.688 57.961 56.287 -0.023 0.000 0.940 176 K CB -0.275 32.220 32.500 -0.008 0.000 0.729 176 K HN 0.283 nan 8.250 nan 0.000 0.451 177 D N 1.581 121.924 120.400 -0.095 0.000 2.123 177 D HA -0.060 4.580 4.640 0.001 0.000 0.200 177 D C 1.741 177.948 176.300 -0.156 0.000 0.976 177 D CA 1.054 54.943 54.000 -0.186 0.000 0.831 177 D CB 0.033 40.517 40.800 -0.528 0.000 0.974 177 D HN 0.303 nan 8.370 nan 0.000 0.469 178 K N 0.398 120.712 120.400 -0.144 0.000 2.057 178 K HA -0.179 4.141 4.320 0.001 0.000 0.207 178 K C 2.116 178.703 176.600 -0.023 0.000 1.049 178 K CA 0.885 57.123 56.287 -0.081 0.000 0.931 178 K CB -0.059 32.394 32.500 -0.079 0.000 0.714 178 K HN -0.021 nan 8.250 nan 0.000 0.440 179 Q N 1.759 121.548 119.800 -0.018 0.000 2.170 179 Q HA -0.198 4.142 4.340 0.001 0.000 0.203 179 Q C 1.487 177.503 176.000 0.028 0.000 0.976 179 Q CA 1.882 57.687 55.803 0.003 0.000 0.858 179 Q CB -0.276 28.462 28.738 0.001 0.000 0.907 179 Q HN 0.214 nan 8.270 nan 0.000 0.433 180 D N -0.749 119.681 120.400 0.049 0.000 2.097 180 D HA -0.152 4.488 4.640 0.001 0.000 0.195 180 D C 1.610 177.970 176.300 0.101 0.000 0.989 180 D CA 1.401 55.455 54.000 0.091 0.000 0.827 180 D CB -0.084 40.814 40.800 0.163 0.000 0.966 180 D HN 0.301 nan 8.370 nan 0.000 0.456 181 I N 0.428 121.071 120.570 0.122 0.000 2.163 181 I HA -0.212 3.959 4.170 0.001 0.000 0.243 181 I C 2.481 178.633 176.117 0.059 0.000 1.085 181 I CA 0.744 62.110 61.300 0.111 0.000 1.347 181 I CB -1.188 36.880 38.000 0.113 0.000 1.044 181 I HN 0.210 nan 8.210 nan 0.000 0.408 182 L N 1.099 122.345 121.223 0.038 0.000 2.042 182 L HA -0.183 4.157 4.340 0.001 0.000 0.210 182 L C 2.179 179.063 176.870 0.024 0.000 1.076 182 L CA 1.827 56.681 54.840 0.023 0.000 0.749 182 L CB -0.583 41.483 42.059 0.011 0.000 0.893 182 L HN 0.234 nan 8.230 nan 0.000 0.432 183 E N -1.412 118.805 120.200 0.029 0.000 2.502 183 E HA -0.001 4.349 4.350 0.001 0.000 0.194 183 E C -0.136 176.480 176.600 0.026 0.000 1.062 183 E CA 0.192 56.607 56.400 0.025 0.000 0.867 183 E CB -0.012 29.704 29.700 0.025 0.000 0.888 183 E HN 0.379 nan 8.360 nan 0.000 0.510 184 T N 1.007 115.580 114.554 0.031 0.000 3.005 184 T HA 0.294 4.644 4.350 0.001 0.000 0.323 184 T C 0.999 175.711 174.700 0.020 0.000 1.131 184 T CA -0.209 61.907 62.100 0.026 0.000 0.977 184 T CB 1.158 70.046 68.868 0.033 0.000 1.055 184 T HN 0.107 nan 8.240 nan 0.000 0.562 185 A N 2.338 125.167 122.820 0.014 0.000 1.908 185 A HA -0.077 4.244 4.320 0.001 0.000 0.218 185 A C 1.294 178.884 177.584 0.009 0.000 1.181 185 A CA 0.872 52.915 52.037 0.011 0.000 0.627 185 A CB -0.186 18.819 19.000 0.008 0.000 0.818 185 A HN 0.684 nan 8.150 nan 0.000 0.445 186 D N 0.000 120.405 120.400 0.008 0.000 2.383 186 D HA 0.201 4.842 4.640 0.001 0.000 0.252 186 D C 1.123 177.426 176.300 0.006 0.000 1.166 186 D CA -0.000 54.003 54.000 0.005 0.000 0.879 186 D CB 1.353 42.154 40.800 0.002 0.000 1.164 186 D HN 0.017 nan 8.370 nan 0.000 0.462 187 V N 5.486 125.403 119.914 0.005 0.000 2.358 187 V HA -0.216 3.905 4.120 0.001 0.000 0.246 187 V C 2.507 178.604 176.094 0.005 0.000 1.047 187 V CA 1.446 63.750 62.300 0.007 0.000 1.035 187 V CB -0.292 31.535 31.823 0.006 0.000 0.658 187 V HN 0.598 nan 8.190 nan 0.000 0.452 188 K N -0.180 120.221 120.400 0.001 0.000 2.032 188 K HA -0.211 4.110 4.320 0.001 0.000 0.209 188 K C 1.927 178.523 176.600 -0.008 0.000 1.048 188 K CA 1.813 58.098 56.287 -0.003 0.000 0.927 188 K CB -0.413 32.084 32.500 -0.004 0.000 0.712 188 K HN 0.458 nan 8.250 nan 0.000 0.441 189 D N 0.333 120.728 120.400 -0.008 0.000 2.123 189 D HA -0.166 4.474 4.640 0.001 0.000 0.196 189 D C 1.951 178.242 176.300 -0.015 0.000 0.992 189 D CA 1.124 55.115 54.000 -0.015 0.000 0.833 189 D CB -0.137 40.657 40.800 -0.010 0.000 0.954 189 D HN 0.135 nan 8.370 nan 0.000 0.455 190 R N 0.085 120.585 120.500 0.001 0.000 2.070 190 R HA -0.036 4.305 4.340 0.001 0.000 0.233 190 R C 2.532 178.841 176.300 0.014 0.000 1.137 190 R CA 0.736 56.845 56.100 0.016 0.000 0.945 190 R CB -0.335 29.980 30.300 0.026 0.000 0.845 190 R HN 0.133 nan 8.270 nan 0.000 0.430 191 L N 0.374 121.604 121.223 0.010 0.000 2.013 191 L HA -0.254 4.086 4.340 0.001 0.000 0.212 191 L C 1.977 178.842 176.870 -0.007 0.000 1.073 191 L CA 1.924 56.771 54.840 0.011 0.000 0.753 191 L CB -0.591 41.473 42.059 0.009 0.000 0.890 191 L HN 0.330 nan 8.230 nan 0.000 0.432 192 N N -0.303 118.381 118.700 -0.026 0.000 2.069 192 N HA -0.203 4.538 4.740 0.001 0.000 0.191 192 N C 1.765 177.210 175.510 -0.108 0.000 1.031 192 N CA 1.288 54.306 53.050 -0.054 0.000 0.852 192 N CB -0.039 38.416 38.487 -0.053 0.000 1.018 192 N HN 0.265 nan 8.380 nan 0.000 0.423 193 K N 0.275 120.594 120.400 -0.135 0.000 2.063 193 K HA -0.096 4.225 4.320 0.001 0.000 0.208 193 K C 1.919 178.326 176.600 -0.321 0.000 1.048 193 K CA 1.014 57.117 56.287 -0.306 0.000 0.928 193 K CB -0.198 32.169 32.500 -0.222 0.000 0.713 193 K HN 0.047 nan 8.250 nan 0.000 0.442 194 V N 1.808 121.705 119.914 -0.029 0.000 2.358 194 V HA -0.228 3.892 4.120 0.001 0.000 0.246 194 V C 2.198 178.345 176.094 0.089 0.000 1.047 194 V CA 1.511 63.897 62.300 0.143 0.000 1.035 194 V CB -0.396 31.512 31.823 0.142 0.000 0.658 194 V HN 0.263 nan 8.190 nan 0.000 0.452 195 I N 0.425 121.009 120.570 0.022 0.000 2.118 195 I HA -0.303 3.867 4.170 0.001 0.000 0.241 195 I C 2.340 178.454 176.117 -0.005 0.000 1.070 195 I CA 1.905 63.215 61.300 0.016 0.000 1.327 195 I CB -0.593 37.406 38.000 -0.002 0.000 1.034 195 I HN 0.347 nan 8.210 nan 0.000 0.405 196 D N 0.628 120.972 120.400 -0.092 0.000 2.123 196 D HA -0.183 4.458 4.640 0.001 0.000 0.196 196 D C 2.177 178.445 176.300 -0.053 0.000 0.992 196 D CA 1.486 55.410 54.000 -0.126 0.000 0.833 196 D CB -0.471 40.178 40.800 -0.252 0.000 0.954 196 D HN 0.350 nan 8.370 nan 0.000 0.455 197 F N 0.896 120.856 119.950 0.016 0.000 2.095 197 F HA -0.133 4.394 4.527 0.001 0.000 0.298 197 F C 2.542 178.354 175.800 0.020 0.000 1.104 197 F CA 0.338 58.349 58.000 0.018 0.000 1.232 197 F CB -0.233 38.778 39.000 0.019 0.000 0.987 197 F HN -0.104 nan 8.300 nan 0.000 0.475 198 I N 0.265 120.961 120.570 0.210 0.000 2.151 198 I HA -0.375 3.795 4.170 0.001 0.000 0.243 198 I C 1.873 178.044 176.117 0.090 0.000 1.080 198 I CA 1.744 63.120 61.300 0.127 0.000 1.339 198 I CB -0.590 37.467 38.000 0.096 0.000 1.039 198 I HN 0.184 nan 8.210 nan 0.000 0.409 199 N N 0.851 119.594 118.700 0.071 0.000 2.069 199 N HA -0.190 4.551 4.740 0.001 0.000 0.191 199 N C 1.499 177.043 175.510 0.056 0.000 1.031 199 N CA 1.695 54.773 53.050 0.047 0.000 0.852 199 N CB -0.249 38.253 38.487 0.025 0.000 1.018 199 N HN 0.366 nan 8.380 nan 0.000 0.423 200 N N 0.221 118.970 118.700 0.082 0.000 2.036 200 N HA -0.167 4.573 4.740 0.001 0.000 0.195 200 N C 1.178 176.734 175.510 0.077 0.000 1.037 200 N CA 0.934 54.038 53.050 0.089 0.000 0.855 200 N CB -0.051 38.520 38.487 0.140 0.000 1.033 200 N HN 0.285 nan 8.380 nan 0.000 0.423 201 E N 1.282 121.535 120.200 0.088 0.000 2.118 201 E HA -0.209 4.142 4.350 0.001 0.000 0.195 201 E C 1.819 178.447 176.600 0.047 0.000 0.992 201 E CA 0.911 57.349 56.400 0.063 0.000 0.804 201 E CB -0.199 29.538 29.700 0.063 0.000 0.741 201 E HN 0.443 nan 8.360 nan 0.000 0.458 202 K N 1.013 121.439 120.400 0.044 0.000 2.026 202 K HA -0.192 4.129 4.320 0.001 0.000 0.208 202 K C 2.006 178.622 176.600 0.027 0.000 1.048 202 K CA 1.415 57.719 56.287 0.030 0.000 0.929 202 K CB 0.054 32.569 32.500 0.025 0.000 0.713 202 K HN -0.144 nan 8.250 nan 0.000 0.439 203 E N 0.359 120.578 120.200 0.031 0.000 2.106 203 E HA -0.101 4.249 4.350 0.001 0.000 0.192 203 E C 1.866 178.483 176.600 0.029 0.000 0.984 203 E CA 0.823 57.239 56.400 0.027 0.000 0.806 203 E CB -0.087 29.629 29.700 0.027 0.000 0.750 203 E HN 0.114 nan 8.360 nan 0.000 0.458 204 V N 0.636 120.571 119.914 0.035 0.000 2.287 204 V HA -0.285 3.836 4.120 0.001 0.000 0.248 204 V C 2.357 178.471 176.094 0.034 0.000 1.053 204 V CA 1.628 63.949 62.300 0.035 0.000 1.027 204 V CB -0.453 31.394 31.823 0.040 0.000 0.646 204 V HN 0.323 nan 8.190 nan 0.000 0.447 205 L N -0.451 120.791 121.223 0.032 0.000 2.013 205 L HA -0.275 4.066 4.340 0.001 0.000 0.212 205 L C 2.581 179.468 176.870 0.028 0.000 1.073 205 L CA 2.073 56.931 54.840 0.030 0.000 0.753 205 L CB -0.551 41.523 42.059 0.024 0.000 0.890 205 L HN 0.431 nan 8.230 nan 0.000 0.432 206 E N -0.344 119.870 120.200 0.024 0.000 2.208 206 E HA -0.196 4.154 4.350 0.001 0.000 0.193 206 E C 2.139 178.753 176.600 0.024 0.000 0.988 206 E CA 0.739 57.152 56.400 0.021 0.000 0.828 206 E CB 0.031 29.741 29.700 0.015 0.000 0.763 206 E HN 0.414 nan 8.360 nan 0.000 0.478 207 I N 1.583 122.168 120.570 0.026 0.000 2.202 207 I HA -0.219 3.952 4.170 0.001 0.000 0.242 207 I C 0.903 177.041 176.117 0.035 0.000 1.091 207 I CA 1.186 62.502 61.300 0.027 0.000 1.368 207 I CB 0.117 38.133 38.000 0.027 0.000 1.058 207 I HN -0.019 nan 8.210 nan 0.000 0.410 208 E N 1.891 122.114 120.200 0.038 0.000 2.773 208 E HA 0.027 4.377 4.350 0.001 0.000 0.302 208 E C 0.033 176.661 176.600 0.045 0.000 1.574 208 E CA 0.080 56.506 56.400 0.044 0.000 1.775 208 E CB -0.090 29.639 29.700 0.047 0.000 1.413 208 E HN 0.263 nan 8.360 nan 0.000 0.471 209 K N 0.000 120.426 120.400 0.043 0.000 2.780 209 K HA 0.000 4.320 4.320 0.001 0.000 0.191 209 K CA 0.000 56.313 56.287 0.043 0.000 0.838 209 K CB 0.000 32.521 32.500 0.035 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543