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 2f3z_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.015 176.000 0.025 0.000 1.003 3 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 3 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 4 L N 1.874 123.120 121.223 0.038 0.000 2.525 4 L HA 0.187 4.594 4.340 0.111 0.000 0.278 4 L C 1.044 177.928 176.870 0.023 0.000 1.218 4 L CA 0.508 55.377 54.840 0.047 0.000 0.878 4 L CB 0.056 42.163 42.059 0.080 0.000 1.127 4 L HN 0.780 nan 8.230 nan 0.000 0.492 5 T N -1.824 112.733 114.554 0.004 0.000 2.948 5 T HA 0.218 4.634 4.350 0.111 0.000 0.285 5 T C 0.751 175.452 174.700 0.002 0.000 1.019 5 T CA -0.743 61.356 62.100 -0.002 0.000 1.013 5 T CB 1.907 70.766 68.868 -0.015 0.000 1.117 5 T HN 0.589 nan 8.240 nan 0.000 0.533 6 E N 0.425 120.629 120.200 0.006 0.000 2.070 6 E HA -0.233 4.184 4.350 0.111 0.000 0.197 6 E C 1.919 178.522 176.600 0.006 0.000 1.004 6 E CA 2.180 58.590 56.400 0.016 0.000 0.805 6 E CB -0.329 29.379 29.700 0.013 0.000 0.744 6 E HN 0.854 nan 8.360 nan 0.000 0.451 7 E N -0.773 119.417 120.200 -0.017 0.000 2.072 7 E HA -0.231 4.185 4.350 0.111 0.000 0.191 7 E C 2.054 178.602 176.600 -0.086 0.000 0.985 7 E CA 1.048 57.427 56.400 -0.036 0.000 0.801 7 E CB -0.017 29.660 29.700 -0.039 0.000 0.750 7 E HN 0.277 nan 8.360 nan 0.000 0.452 8 Q N 0.408 120.130 119.800 -0.130 0.000 2.077 8 Q HA -0.193 4.214 4.340 0.111 0.000 0.206 8 Q C 2.388 178.189 176.000 -0.332 0.000 0.989 8 Q CA 1.409 57.025 55.803 -0.312 0.000 0.853 8 Q CB -0.354 28.239 28.738 -0.242 0.000 0.907 8 Q HN 0.496 nan 8.270 nan 0.000 0.418 9 I N 0.530 121.079 120.570 -0.035 0.000 2.454 9 I HA -0.232 4.004 4.170 0.111 0.000 0.254 9 I C 2.325 178.571 176.117 0.215 0.000 1.156 9 I CA 0.847 62.260 61.300 0.188 0.000 1.433 9 I CB -0.435 37.687 38.000 0.203 0.000 1.082 9 I HN 0.057 nan 8.210 nan 0.000 0.432 10 A N 0.767 123.635 122.820 0.080 0.000 1.898 10 A HA -0.184 4.202 4.320 0.111 0.000 0.216 10 A C 2.227 179.863 177.584 0.088 0.000 1.181 10 A CA 1.429 53.510 52.037 0.075 0.000 0.620 10 A CB -0.463 18.554 19.000 0.027 0.000 0.819 10 A HN 0.411 nan 8.150 nan 0.000 0.442 11 E N -0.858 119.346 120.200 0.007 0.000 2.106 11 E HA -0.126 4.290 4.350 0.111 0.000 0.192 11 E C 1.673 178.421 176.600 0.246 0.000 0.984 11 E CA 1.094 57.512 56.400 0.031 0.000 0.806 11 E CB -0.307 29.316 29.700 -0.129 0.000 0.750 11 E HN 0.784 nan 8.360 nan 0.000 0.458 12 F N 0.786 120.899 119.950 0.272 0.000 2.293 12 F HA -0.122 4.460 4.527 0.091 0.000 0.300 12 F C 2.424 178.566 175.800 0.570 0.000 1.086 12 F CA 0.215 58.480 58.000 0.442 0.000 1.375 12 F CB 0.162 39.393 39.000 0.384 0.000 1.045 12 F HN -0.071 nan 8.300 nan 0.000 0.516 13 K N 1.083 121.811 120.400 0.546 0.000 2.167 13 K HA -0.114 4.272 4.320 0.111 0.000 0.203 13 K C 1.596 178.321 176.600 0.208 0.000 1.052 13 K CA 1.206 57.632 56.287 0.232 0.000 0.956 13 K CB -0.219 32.268 32.500 -0.021 0.000 0.735 13 K HN 0.190 nan 8.250 nan 0.000 0.451 14 E N -0.202 120.130 120.200 0.220 0.000 2.051 14 E HA -0.195 4.221 4.350 0.111 0.000 0.192 14 E C 1.949 178.678 176.600 0.214 0.000 0.991 14 E CA 1.243 57.742 56.400 0.165 0.000 0.799 14 E CB -0.227 29.559 29.700 0.143 0.000 0.748 14 E HN 0.418 nan 8.360 nan 0.000 0.449 15 A N 1.073 124.109 122.820 0.360 0.000 1.883 15 A HA -0.211 4.176 4.320 0.111 0.000 0.217 15 A C 2.010 179.827 177.584 0.389 0.000 1.186 15 A CA 1.297 53.610 52.037 0.460 0.000 0.624 15 A CB -0.869 18.559 19.000 0.714 0.000 0.822 15 A HN 0.347 nan 8.150 nan 0.000 0.444 16 F N 1.297 121.235 119.950 -0.020 0.000 2.126 16 F HA -0.188 4.424 4.527 0.140 0.000 0.299 16 F C 2.539 178.245 175.800 -0.157 0.000 1.096 16 F CA 1.989 59.661 58.000 -0.547 0.000 1.255 16 F CB -0.170 38.466 39.000 -0.607 0.000 0.997 16 F HN 0.201 nan 8.300 nan 0.000 0.479 17 S N 0.575 116.297 115.700 0.037 0.000 2.419 17 S HA -0.179 4.358 4.470 0.111 0.000 0.233 17 S C 1.822 176.359 174.600 -0.105 0.000 1.016 17 S CA 1.136 59.309 58.200 -0.045 0.000 0.974 17 S CB -0.580 62.626 63.200 0.010 0.000 0.786 17 S HN 0.396 nan 8.310 nan 0.000 0.492 18 L N 0.534 121.707 121.223 -0.083 0.000 2.131 18 L HA 0.017 4.424 4.340 0.111 0.000 0.210 18 L C 1.546 178.197 176.870 -0.365 0.000 1.092 18 L CA 1.769 56.477 54.840 -0.220 0.000 0.759 18 L CB -0.502 41.392 42.059 -0.274 0.000 0.903 18 L HN 0.230 nan 8.230 nan 0.000 0.435 19 F N -1.109 118.704 119.950 -0.228 0.000 2.262 19 F HA 0.076 4.666 4.527 0.105 0.000 0.292 19 F C 1.226 176.835 175.800 -0.318 0.000 1.081 19 F CA 0.441 58.288 58.000 -0.254 0.000 1.355 19 F CB -0.339 38.486 39.000 -0.290 0.000 1.069 19 F HN -0.013 nan 8.300 nan 0.000 0.506 20 D N 1.004 121.222 120.400 -0.303 0.000 2.608 20 D HA 0.019 4.725 4.640 0.111 0.000 0.224 20 D C 1.237 177.442 176.300 -0.159 0.000 1.123 20 D CA 0.175 53.992 54.000 -0.305 0.000 1.030 20 D CB 0.053 40.550 40.800 -0.505 0.000 1.093 20 D HN -0.080 nan 8.370 nan 0.000 0.497 21 K N 1.084 121.415 120.400 -0.116 0.000 2.074 21 K HA -0.161 4.225 4.320 0.111 0.000 0.209 21 K C 1.094 177.657 176.600 -0.061 0.000 1.048 21 K CA 1.236 57.471 56.287 -0.086 0.000 0.926 21 K CB -0.213 32.242 32.500 -0.075 0.000 0.713 21 K HN 0.493 nan 8.250 nan 0.000 0.444 22 D N -0.533 119.837 120.400 -0.051 0.000 2.328 22 D HA 0.040 4.746 4.640 0.111 0.000 0.226 22 D C 0.887 177.173 176.300 -0.022 0.000 1.066 22 D CA 0.512 54.493 54.000 -0.032 0.000 0.861 22 D CB -0.442 40.344 40.800 -0.023 0.000 0.912 22 D HN 0.209 nan 8.370 nan 0.000 0.521 23 G N 2.212 110.995 108.800 -0.029 0.000 2.379 23 G HA2 -0.335 3.692 3.960 0.111 0.000 0.297 23 G HA3 -0.335 3.692 3.960 0.111 0.000 0.297 23 G C 0.563 175.476 174.900 0.021 0.000 1.004 23 G CA 0.704 45.802 45.100 -0.003 0.000 0.921 23 G HN 0.602 nan 8.290 nan 0.000 0.511 24 D N -0.739 119.675 120.400 0.023 0.000 2.328 24 D HA 0.293 5.000 4.640 0.111 0.000 0.221 24 D C 1.700 178.046 176.300 0.077 0.000 1.072 24 D CA 0.529 54.552 54.000 0.037 0.000 0.850 24 D CB -0.485 40.330 40.800 0.024 0.000 0.922 24 D HN 1.447 nan 8.370 nan 0.000 0.516 25 G N 0.327 109.209 108.800 0.136 0.000 2.176 25 G HA2 -0.230 3.796 3.960 0.111 0.000 0.253 25 G HA3 -0.230 3.796 3.960 0.111 0.000 0.253 25 G C 0.344 175.449 174.900 0.342 0.000 0.979 25 G CA 0.578 45.821 45.100 0.238 0.000 0.641 25 G HN 0.897 nan 8.290 nan 0.000 0.530 26 T N -1.722 112.961 114.554 0.215 0.000 2.916 26 T HA 0.720 5.137 4.350 0.111 0.000 0.305 26 T C -0.470 174.234 174.700 0.006 0.000 1.119 26 T CA -0.842 61.366 62.100 0.180 0.000 1.008 26 T CB 2.423 71.359 68.868 0.113 0.000 1.129 26 T HN 0.587 nan 8.240 nan 0.000 0.480 27 I N 3.389 123.943 120.570 -0.028 0.000 2.336 27 I HA 0.418 4.654 4.170 0.111 0.000 0.292 27 I C 1.026 177.132 176.117 -0.019 0.000 0.991 27 I CA -0.647 60.591 61.300 -0.105 0.000 1.227 27 I CB 1.807 39.696 38.000 -0.186 0.000 1.366 27 I HN 0.962 nan 8.210 nan 0.000 0.466 28 T N -0.048 114.499 114.554 -0.012 0.000 2.936 28 T HA 0.208 4.624 4.350 0.111 0.000 0.282 28 T C 1.277 175.984 174.700 0.012 0.000 1.003 28 T CA -0.180 61.923 62.100 0.005 0.000 1.005 28 T CB 1.520 70.391 68.868 0.005 0.000 1.097 28 T HN 0.715 nan 8.240 nan 0.000 0.532 29 T N -1.545 113.018 114.554 0.014 0.000 2.881 29 T HA -0.099 4.317 4.350 0.111 0.000 0.270 29 T C 1.729 176.443 174.700 0.023 0.000 1.068 29 T CA 1.128 63.239 62.100 0.018 0.000 1.131 29 T CB -0.406 68.470 68.868 0.014 0.000 0.871 29 T HN 0.723 nan 8.240 nan 0.000 0.479 30 K N 1.229 121.638 120.400 0.016 0.000 2.026 30 K HA -0.121 4.265 4.320 0.111 0.000 0.208 30 K C 2.380 178.990 176.600 0.017 0.000 1.048 30 K CA 1.540 57.834 56.287 0.013 0.000 0.929 30 K CB -0.110 32.394 32.500 0.005 0.000 0.713 30 K HN 0.504 nan 8.250 nan 0.000 0.439 31 E N 0.441 120.652 120.200 0.019 0.000 2.106 31 E HA -0.185 4.232 4.350 0.111 0.000 0.192 31 E C 1.964 178.615 176.600 0.085 0.000 0.984 31 E CA 0.829 57.244 56.400 0.026 0.000 0.806 31 E CB -0.050 29.654 29.700 0.006 0.000 0.750 31 E HN 0.192 nan 8.360 nan 0.000 0.458 32 L N 0.745 122.036 121.223 0.114 0.000 2.056 32 L HA -0.013 4.393 4.340 0.111 0.000 0.207 32 L C 2.152 179.102 176.870 0.133 0.000 1.078 32 L CA 2.091 57.047 54.840 0.194 0.000 0.749 32 L CB -0.881 41.242 42.059 0.106 0.000 0.901 32 L HN 0.072 nan 8.230 nan 0.000 0.433 33 G N -1.747 107.095 108.800 0.070 0.000 2.418 33 G HA2 -0.254 3.772 3.960 0.111 0.000 0.217 33 G HA3 -0.254 3.772 3.960 0.111 0.000 0.217 33 G C 1.436 176.354 174.900 0.031 0.000 1.158 33 G CA 1.194 46.321 45.100 0.045 0.000 0.771 33 G HN 0.431 nan 8.290 nan 0.000 0.545 34 T N 0.751 115.316 114.554 0.019 0.000 2.708 34 T HA -0.117 4.299 4.350 0.111 0.000 0.266 34 T C 2.552 177.235 174.700 -0.029 0.000 1.037 34 T CA 1.367 63.461 62.100 -0.009 0.000 1.146 34 T CB -0.249 68.605 68.868 -0.024 0.000 0.865 34 T HN 0.076 nan 8.240 nan 0.000 0.435 35 V N 1.573 121.465 119.914 -0.036 0.000 2.379 35 V HA -0.114 4.073 4.120 0.111 0.000 0.245 35 V C 2.583 178.660 176.094 -0.029 0.000 1.044 35 V CA 1.170 63.402 62.300 -0.112 0.000 1.036 35 V CB -0.539 31.086 31.823 -0.329 0.000 0.664 35 V HN 0.427 nan 8.190 nan 0.000 0.453 36 M N -0.285 119.346 119.600 0.052 0.000 2.117 36 M HA -0.149 4.397 4.480 0.111 0.000 0.262 36 M C 2.293 178.605 176.300 0.020 0.000 1.065 36 M CA 1.720 57.054 55.300 0.056 0.000 1.114 36 M CB -1.174 31.469 32.600 0.072 0.000 1.361 36 M HN 0.283 nan 8.290 nan 0.000 0.408 37 R N 0.038 120.545 120.500 0.012 0.000 2.189 37 R HA -0.063 4.343 4.340 0.111 0.000 0.223 37 R C 2.241 178.547 176.300 0.010 0.000 1.092 37 R CA 1.559 57.662 56.100 0.006 0.000 0.989 37 R CB -0.298 30.004 30.300 0.004 0.000 0.876 37 R HN 0.491 nan 8.270 nan 0.000 0.457 38 S N -0.037 115.664 115.700 0.001 0.000 2.527 38 S HA 0.060 4.597 4.470 0.111 0.000 0.222 38 S C 1.539 176.173 174.600 0.056 0.000 0.985 38 S CA 0.339 58.550 58.200 0.019 0.000 0.921 38 S CB 0.104 63.277 63.200 -0.045 0.000 0.772 38 S HN 0.221 nan 8.310 nan 0.000 0.529 39 L N 0.885 122.116 121.223 0.013 0.000 2.700 39 L HA 0.423 4.829 4.340 0.111 0.000 0.234 39 L C 1.573 178.422 176.870 -0.034 0.000 1.156 39 L CA 0.253 55.088 54.840 -0.008 0.000 0.946 39 L CB -0.115 41.926 42.059 -0.031 0.000 1.216 39 L HN 0.555 nan 8.230 nan 0.000 0.493 40 G N -0.550 108.231 108.800 -0.032 0.000 2.157 40 G HA2 -0.197 3.829 3.960 0.111 0.000 0.239 40 G HA3 -0.197 3.829 3.960 0.111 0.000 0.239 40 G C 0.225 175.099 174.900 -0.043 0.000 0.982 40 G CA -0.236 44.822 45.100 -0.070 0.000 0.650 40 G HN 0.310 nan 8.290 nan 0.000 0.527 41 Q N -0.578 119.210 119.800 -0.020 0.000 2.195 41 Q HA 0.627 5.033 4.340 0.111 0.000 0.250 41 Q C -0.254 175.744 176.000 -0.004 0.000 0.988 41 Q CA -0.769 55.029 55.803 -0.008 0.000 0.911 41 Q CB 1.430 30.172 28.738 0.007 0.000 1.258 41 Q HN 0.224 nan 8.270 nan 0.000 0.475 42 N N 1.002 119.702 118.700 -0.000 0.000 2.673 42 N HA 0.190 4.997 4.740 0.111 0.000 0.265 42 N C -2.637 172.876 175.510 0.005 0.000 1.709 42 N CA -0.962 52.089 53.050 0.001 0.000 0.792 42 N CB 0.596 39.081 38.487 -0.003 0.000 1.286 42 N HN 0.271 nan 8.380 nan 0.000 0.506 43 P HA 0.157 nan 4.420 nan 0.000 0.271 43 P C 0.054 177.360 177.300 0.010 0.000 1.218 43 P CA -0.022 63.085 63.100 0.012 0.000 0.780 43 P CB 0.731 32.443 31.700 0.019 0.000 0.901 44 T N -0.961 113.597 114.554 0.007 0.000 2.816 44 T HA 0.122 4.539 4.350 0.111 0.000 0.282 44 T C 1.261 175.966 174.700 0.008 0.000 0.993 44 T CA -0.583 61.521 62.100 0.006 0.000 0.994 44 T CB 0.791 69.661 68.868 0.004 0.000 1.025 44 T HN 0.309 nan 8.240 nan 0.000 0.529 45 E N 0.627 120.831 120.200 0.007 0.000 2.110 45 E HA -0.109 4.307 4.350 0.111 0.000 0.193 45 E C 2.426 179.030 176.600 0.007 0.000 0.988 45 E CA 1.466 57.870 56.400 0.007 0.000 0.804 45 E CB -0.939 28.765 29.700 0.006 0.000 0.745 45 E HN 0.821 nan 8.360 nan 0.000 0.458 46 A N 1.381 124.204 122.820 0.005 0.000 1.902 46 A HA -0.215 4.171 4.320 0.111 0.000 0.217 46 A C 2.081 179.667 177.584 0.005 0.000 1.181 46 A CA 1.534 53.574 52.037 0.004 0.000 0.623 46 A CB -0.422 18.580 19.000 0.003 0.000 0.818 46 A HN 0.212 nan 8.150 nan 0.000 0.443 47 E N -0.285 119.918 120.200 0.006 0.000 2.077 47 E HA -0.145 4.272 4.350 0.111 0.000 0.193 47 E C 1.971 178.576 176.600 0.009 0.000 0.989 47 E CA 1.157 57.561 56.400 0.007 0.000 0.800 47 E CB -0.270 29.435 29.700 0.008 0.000 0.746 47 E HN 0.633 nan 8.360 nan 0.000 0.452 48 L N 0.844 122.074 121.223 0.011 0.000 2.046 48 L HA -0.241 4.166 4.340 0.111 0.000 0.208 48 L C 2.559 179.435 176.870 0.009 0.000 1.077 48 L CA 1.233 56.081 54.840 0.014 0.000 0.747 48 L CB -0.383 41.687 42.059 0.018 0.000 0.896 48 L HN 0.159 nan 8.230 nan 0.000 0.432 49 Q N -0.242 119.562 119.800 0.007 0.000 2.124 49 Q HA -0.215 4.192 4.340 0.111 0.000 0.202 49 Q C 1.756 177.757 176.000 0.002 0.000 0.977 49 Q CA 1.515 57.321 55.803 0.005 0.000 0.850 49 Q CB -0.150 28.590 28.738 0.005 0.000 0.901 49 Q HN 0.485 nan 8.270 nan 0.000 0.429 50 D N 0.369 120.769 120.400 0.001 0.000 2.144 50 D HA -0.112 4.595 4.640 0.111 0.000 0.200 50 D C 1.820 178.117 176.300 -0.005 0.000 0.978 50 D CA 1.160 55.159 54.000 -0.002 0.000 0.833 50 D CB -0.079 40.720 40.800 -0.001 0.000 0.961 50 D HN 0.252 nan 8.370 nan 0.000 0.470 51 M N -0.132 119.465 119.600 -0.004 0.000 2.175 51 M HA -0.102 4.444 4.480 0.111 0.000 0.264 51 M C 1.900 178.189 176.300 -0.018 0.000 1.063 51 M CA 0.813 56.106 55.300 -0.012 0.000 1.119 51 M CB 0.063 32.659 32.600 -0.006 0.000 1.377 51 M HN -0.003 nan 8.290 nan 0.000 0.415 52 I N 0.661 121.226 120.570 -0.010 0.000 2.252 52 I HA -0.245 3.992 4.170 0.111 0.000 0.245 52 I C 1.810 177.926 176.117 -0.003 0.000 1.102 52 I CA 1.608 62.904 61.300 -0.005 0.000 1.385 52 I CB -1.531 36.471 38.000 0.004 0.000 1.064 52 I HN 0.436 nan 8.210 nan 0.000 0.414 53 N N 0.725 119.423 118.700 -0.003 0.000 2.149 53 N HA -0.219 4.588 4.740 0.111 0.000 0.188 53 N C 1.537 177.041 175.510 -0.010 0.000 1.019 53 N CA 1.104 54.152 53.050 -0.004 0.000 0.857 53 N CB -0.082 38.403 38.487 -0.004 0.000 0.997 53 N HN 0.472 nan 8.380 nan 0.000 0.426 54 E N 0.207 120.397 120.200 -0.017 0.000 2.265 54 E HA -0.118 4.298 4.350 0.111 0.000 0.196 54 E C 1.577 178.156 176.600 -0.034 0.000 0.996 54 E CA 0.808 57.193 56.400 -0.025 0.000 0.832 54 E CB 0.248 29.930 29.700 -0.030 0.000 0.756 54 E HN 0.259 nan 8.360 nan 0.000 0.491 55 V N 0.493 120.390 119.914 -0.029 0.000 3.212 55 V HA -0.053 4.134 4.120 0.111 0.000 0.244 55 V C 0.740 176.831 176.094 -0.006 0.000 1.151 55 V CA 0.335 62.617 62.300 -0.030 0.000 1.119 55 V CB 0.131 31.939 31.823 -0.026 0.000 0.838 55 V HN 0.098 nan 8.190 nan 0.000 0.470 56 D N 1.510 121.914 120.400 0.006 0.000 2.482 56 D HA 0.223 4.929 4.640 0.111 0.000 0.244 56 D C 1.348 177.651 176.300 0.005 0.000 1.242 56 D CA 0.650 54.660 54.000 0.016 0.000 1.097 56 D CB 0.881 41.692 40.800 0.019 0.000 1.109 56 D HN 0.263 nan 8.370 nan 0.000 0.510 57 A N 3.662 126.482 122.820 -0.000 0.000 1.940 57 A HA -0.210 4.176 4.320 0.111 0.000 0.219 57 A C 1.634 179.217 177.584 -0.003 0.000 1.176 57 A CA 1.685 53.717 52.037 -0.008 0.000 0.631 57 A CB -0.239 18.752 19.000 -0.016 0.000 0.814 57 A HN 0.614 nan 8.150 nan 0.000 0.446 58 D N -2.008 118.395 120.400 0.004 0.000 2.328 58 D HA 0.299 5.006 4.640 0.111 0.000 0.221 58 D C 1.052 177.356 176.300 0.008 0.000 1.072 58 D CA 0.550 54.553 54.000 0.005 0.000 0.850 58 D CB -0.901 39.904 40.800 0.009 0.000 0.922 58 D HN 0.691 nan 8.370 nan 0.000 0.516 59 G N 1.987 110.792 108.800 0.008 0.000 2.283 59 G HA2 -0.382 3.644 3.960 0.111 0.000 0.280 59 G HA3 -0.382 3.644 3.960 0.111 0.000 0.280 59 G C 0.628 175.535 174.900 0.012 0.000 1.029 59 G CA 0.575 45.680 45.100 0.008 0.000 0.840 59 G HN 0.598 nan 8.290 nan 0.000 0.505 60 N N -0.224 118.486 118.700 0.017 0.000 2.314 60 N HA 0.361 5.168 4.740 0.111 0.000 0.200 60 N C 1.632 177.154 175.510 0.020 0.000 1.135 60 N CA 0.546 53.607 53.050 0.018 0.000 0.835 60 N CB -0.060 38.440 38.487 0.022 0.000 0.989 60 N HN 1.525 nan 8.380 nan 0.000 0.478 61 G N -0.771 108.040 108.800 0.019 0.000 2.176 61 G HA2 -0.274 3.752 3.960 0.111 0.000 0.253 61 G HA3 -0.274 3.752 3.960 0.111 0.000 0.253 61 G C 0.101 175.015 174.900 0.023 0.000 0.979 61 G CA 0.744 45.855 45.100 0.018 0.000 0.641 61 G HN 0.930 nan 8.290 nan 0.000 0.530 62 T N -2.032 112.542 114.554 0.033 0.000 2.841 62 T HA 0.746 5.162 4.350 0.111 0.000 0.296 62 T C -0.536 174.204 174.700 0.068 0.000 1.166 62 T CA -0.820 61.306 62.100 0.044 0.000 1.007 62 T CB 2.429 71.326 68.868 0.048 0.000 1.253 62 T HN 0.610 nan 8.240 nan 0.000 0.511 63 I N 2.492 123.119 120.570 0.096 0.000 2.362 63 I HA 0.402 4.638 4.170 0.111 0.000 0.289 63 I C -0.451 175.832 176.117 0.276 0.000 0.994 63 I CA -0.752 60.646 61.300 0.163 0.000 1.158 63 I CB 1.418 39.530 38.000 0.186 0.000 1.315 63 I HN 0.824 nan 8.210 nan 0.000 0.451 64 D N 4.625 125.172 120.400 0.246 0.000 2.478 64 D HA 0.142 4.848 4.640 0.111 0.000 0.263 64 D C 0.835 177.257 176.300 0.205 0.000 1.153 64 D CA -0.549 53.613 54.000 0.270 0.000 1.038 64 D CB 0.735 41.621 40.800 0.143 0.000 1.120 64 D HN 0.461 nan 8.370 nan 0.000 0.564 65 F N 0.031 119.797 119.950 -0.307 0.000 2.102 65 F HA -0.019 4.515 4.527 0.012 0.000 0.298 65 F C -0.911 174.775 175.800 -0.189 0.000 1.105 65 F CA 0.725 58.334 58.000 -0.651 0.000 1.239 65 F CB -0.620 37.939 39.000 -0.735 0.000 0.991 65 F HN 0.257 nan 8.300 nan 0.000 0.474 66 P HA -0.195 nan 4.420 nan 0.000 0.215 66 P C 1.019 178.213 177.300 -0.177 0.000 1.153 66 P CA 1.982 64.941 63.100 -0.235 0.000 0.853 66 P CB -0.062 31.582 31.700 -0.093 0.000 0.788 67 E N -1.853 118.311 120.200 -0.060 0.000 2.072 67 E HA -0.174 4.242 4.350 0.111 0.000 0.191 67 E C 1.802 178.388 176.600 -0.023 0.000 0.985 67 E CA 0.769 57.156 56.400 -0.022 0.000 0.801 67 E CB -0.589 29.137 29.700 0.044 0.000 0.750 67 E HN 0.184 nan 8.360 nan 0.000 0.452 68 F N 1.320 121.200 119.950 -0.116 0.000 2.102 68 F HA -0.189 4.397 4.527 0.097 0.000 0.298 68 F C 2.013 177.647 175.800 -0.276 0.000 1.105 68 F CA 1.238 59.184 58.000 -0.091 0.000 1.239 68 F CB -0.110 38.994 39.000 0.173 0.000 0.991 68 F HN -0.038 nan 8.300 nan 0.000 0.474 69 L N -0.536 120.506 121.223 -0.302 0.000 2.046 69 L HA -0.256 4.150 4.340 0.111 0.000 0.208 69 L C 2.332 178.984 176.870 -0.363 0.000 1.077 69 L CA 2.016 56.591 54.840 -0.442 0.000 0.747 69 L CB -0.841 40.858 42.059 -0.599 0.000 0.896 69 L HN 0.202 nan 8.230 nan 0.000 0.432 70 T N -0.321 114.069 114.554 -0.273 0.000 2.684 70 T HA -0.281 4.135 4.350 0.111 0.000 0.267 70 T C 1.839 176.403 174.700 -0.227 0.000 1.036 70 T CA 1.715 63.696 62.100 -0.199 0.000 1.148 70 T CB -0.194 68.589 68.868 -0.141 0.000 0.863 70 T HN 0.269 nan 8.240 nan 0.000 0.436 71 M N 0.598 120.030 119.600 -0.280 0.000 2.099 71 M HA -0.030 4.516 4.480 0.111 0.000 0.262 71 M C 1.982 178.047 176.300 -0.392 0.000 1.067 71 M CA 1.703 56.826 55.300 -0.294 0.000 1.124 71 M CB -0.583 31.840 32.600 -0.296 0.000 1.353 71 M HN 0.174 nan 8.290 nan 0.000 0.410 72 M N 0.199 119.412 119.600 -0.645 0.000 2.175 72 M HA -0.074 4.472 4.480 0.111 0.000 0.264 72 M C 2.347 178.300 176.300 -0.578 0.000 1.063 72 M CA 1.636 56.424 55.300 -0.853 0.000 1.119 72 M CB -1.714 29.890 32.600 -1.660 0.000 1.377 72 M HN 0.419 nan 8.290 nan 0.000 0.415 73 A N 0.116 122.703 122.820 -0.387 0.000 1.930 73 A HA -0.156 4.230 4.320 0.111 0.000 0.217 73 A C 2.375 179.932 177.584 -0.046 0.000 1.175 73 A CA 1.589 53.592 52.037 -0.058 0.000 0.627 73 A CB -0.638 18.350 19.000 -0.019 0.000 0.815 73 A HN 0.466 nan 8.150 nan 0.000 0.443 74 R N 0.016 120.453 120.500 -0.105 0.000 2.066 74 R HA -0.103 4.303 4.340 0.111 0.000 0.232 74 R C 2.022 178.291 176.300 -0.052 0.000 1.131 74 R CA 1.769 57.827 56.100 -0.070 0.000 0.955 74 R CB -0.245 30.003 30.300 -0.087 0.000 0.851 74 R HN 0.465 nan 8.270 nan 0.000 0.432 75 K N 0.156 120.508 120.400 -0.079 0.000 2.147 75 K HA -0.158 4.228 4.320 0.111 0.000 0.205 75 K C 2.104 178.707 176.600 0.005 0.000 1.049 75 K CA 1.624 57.885 56.287 -0.044 0.000 0.936 75 K CB -0.136 32.322 32.500 -0.070 0.000 0.722 75 K HN 0.285 nan 8.250 nan 0.000 0.446 76 M N 1.162 120.782 119.600 0.033 0.000 2.296 76 M HA -0.158 4.389 4.480 0.111 0.000 0.265 76 M C 1.421 177.758 176.300 0.062 0.000 1.064 76 M CA 1.600 56.957 55.300 0.095 0.000 1.109 76 M CB 0.155 32.883 32.600 0.213 0.000 1.396 76 M HN -0.063 nan 8.290 nan 0.000 0.430 77 K N -0.366 120.057 120.400 0.039 0.000 2.365 77 K HA -0.086 4.301 4.320 0.111 0.000 0.199 77 K C 0.353 176.964 176.600 0.018 0.000 1.045 77 K CA 0.494 56.796 56.287 0.025 0.000 0.962 77 K CB -0.079 32.430 32.500 0.014 0.000 0.759 77 K HN 0.266 nan 8.250 nan 0.000 0.469 78 D N 1.572 121.982 120.400 0.016 0.000 2.741 78 D HA -0.007 4.699 4.640 0.111 0.000 0.233 78 D C 0.649 176.963 176.300 0.022 0.000 1.160 78 D CA 0.118 54.127 54.000 0.014 0.000 1.003 78 D CB 0.452 41.257 40.800 0.009 0.000 1.064 78 D HN 0.165 nan 8.370 nan 0.000 0.503 79 T N -1.962 112.605 114.554 0.021 0.000 3.051 79 T HA -0.102 4.315 4.350 0.111 0.000 0.269 79 T C 1.021 175.732 174.700 0.020 0.000 1.127 79 T CA 0.581 62.694 62.100 0.022 0.000 1.107 79 T CB 0.266 69.144 68.868 0.016 0.000 0.898 79 T HN 0.124 nan 8.240 nan 0.000 0.517 80 D N 1.139 121.550 120.400 0.018 0.000 2.348 80 D HA 0.107 4.814 4.640 0.111 0.000 0.211 80 D C 0.845 177.160 176.300 0.025 0.000 0.998 80 D CA 0.206 54.217 54.000 0.018 0.000 0.873 80 D CB 0.220 41.028 40.800 0.013 0.000 0.925 80 D HN 0.428 nan 8.370 nan 0.000 0.524 81 S N 0.338 116.056 115.700 0.029 0.000 2.565 81 S HA 0.089 4.625 4.470 0.111 0.000 0.276 81 S C 0.863 175.498 174.600 0.058 0.000 1.326 81 S CA -0.191 58.032 58.200 0.038 0.000 1.045 81 S CB 1.349 64.569 63.200 0.033 0.000 0.918 81 S HN -0.002 nan 8.310 nan 0.000 0.505 82 E N 1.890 122.133 120.200 0.072 0.000 2.539 82 E HA 0.039 4.455 4.350 0.111 0.000 0.215 82 E C 1.130 177.810 176.600 0.133 0.000 0.965 82 E CA -0.085 56.384 56.400 0.115 0.000 1.019 82 E CB 0.235 30.012 29.700 0.128 0.000 1.059 82 E HN 0.725 nan 8.360 nan 0.000 0.496 83 E N 1.913 122.166 120.200 0.089 0.000 2.118 83 E HA -0.220 4.197 4.350 0.111 0.000 0.195 83 E C 1.652 178.319 176.600 0.111 0.000 0.992 83 E CA 1.340 57.787 56.400 0.079 0.000 0.804 83 E CB 0.122 29.849 29.700 0.046 0.000 0.741 83 E HN 0.071 nan 8.360 nan 0.000 0.458 84 E N 0.052 120.321 120.200 0.115 0.000 2.106 84 E HA -0.108 4.308 4.350 0.111 0.000 0.192 84 E C 2.285 179.018 176.600 0.222 0.000 0.984 84 E CA 0.870 57.352 56.400 0.137 0.000 0.806 84 E CB -0.227 29.538 29.700 0.109 0.000 0.750 84 E HN 0.457 nan 8.360 nan 0.000 0.458 85 I N 0.621 121.346 120.570 0.257 0.000 2.252 85 I HA -0.228 4.008 4.170 0.111 0.000 0.245 85 I C 2.503 178.939 176.117 0.531 0.000 1.102 85 I CA 0.881 62.425 61.300 0.407 0.000 1.385 85 I CB -0.189 38.007 38.000 0.327 0.000 1.064 85 I HN -0.003 nan 8.210 nan 0.000 0.414 86 R N 0.498 121.229 120.500 0.385 0.000 2.096 86 R HA -0.147 4.260 4.340 0.111 0.000 0.235 86 R C 2.190 178.636 176.300 0.244 0.000 1.127 86 R CA 1.071 57.334 56.100 0.273 0.000 0.968 86 R CB -0.238 30.091 30.300 0.048 0.000 0.861 86 R HN 0.359 nan 8.270 nan 0.000 0.440 87 E N 0.609 120.931 120.200 0.205 0.000 2.072 87 E HA -0.135 4.282 4.350 0.111 0.000 0.191 87 E C 1.999 178.719 176.600 0.199 0.000 0.985 87 E CA 1.270 57.767 56.400 0.162 0.000 0.801 87 E CB -0.142 29.634 29.700 0.126 0.000 0.750 87 E HN 0.317 nan 8.360 nan 0.000 0.452 88 A N 0.770 123.772 122.820 0.303 0.000 1.902 88 A HA -0.173 4.213 4.320 0.111 0.000 0.217 88 A C 2.078 179.852 177.584 0.317 0.000 1.181 88 A CA 1.141 53.407 52.037 0.382 0.000 0.623 88 A CB -0.822 18.549 19.000 0.619 0.000 0.818 88 A HN 0.269 nan 8.150 nan 0.000 0.443 89 F N 0.711 120.665 119.950 0.007 0.000 2.095 89 F HA -0.192 4.400 4.527 0.110 0.000 0.298 89 F C 2.434 178.178 175.800 -0.092 0.000 1.104 89 F CA 2.007 59.777 58.000 -0.384 0.000 1.232 89 F CB -0.201 38.660 39.000 -0.232 0.000 0.987 89 F HN 0.113 nan 8.300 nan 0.000 0.475 90 R N -0.435 120.111 120.500 0.078 0.000 2.120 90 R HA -0.129 4.277 4.340 0.111 0.000 0.234 90 R C 2.148 178.404 176.300 -0.074 0.000 1.123 90 R CA 1.407 57.503 56.100 -0.007 0.000 0.975 90 R CB -0.707 29.626 30.300 0.055 0.000 0.866 90 R HN 0.258 nan 8.270 nan 0.000 0.446 91 V N 0.389 120.273 119.914 -0.050 0.000 2.343 91 V HA -0.235 3.951 4.120 0.111 0.000 0.247 91 V C 1.844 177.809 176.094 -0.215 0.000 1.051 91 V CA 1.753 63.979 62.300 -0.124 0.000 1.036 91 V CB -0.443 31.291 31.823 -0.148 0.000 0.654 91 V HN 0.150 nan 8.190 nan 0.000 0.451 92 F N 0.148 119.970 119.950 -0.213 0.000 2.128 92 F HA -0.035 4.558 4.527 0.110 0.000 0.295 92 F C 1.556 177.169 175.800 -0.312 0.000 1.100 92 F CA 1.437 59.288 58.000 -0.248 0.000 1.260 92 F CB -0.236 38.553 39.000 -0.353 0.000 1.009 92 F HN 0.122 nan 8.300 nan 0.000 0.476 93 D N 0.737 120.957 120.400 -0.299 0.000 2.671 93 D HA 0.008 4.714 4.640 0.111 0.000 0.228 93 D C 1.119 177.326 176.300 -0.156 0.000 1.102 93 D CA 0.272 54.088 54.000 -0.308 0.000 1.044 93 D CB -0.161 40.316 40.800 -0.538 0.000 1.113 93 D HN 0.160 nan 8.370 nan 0.000 0.480 94 K N 0.432 120.761 120.400 -0.119 0.000 2.103 94 K HA -0.157 4.229 4.320 0.111 0.000 0.207 94 K C 1.175 177.731 176.600 -0.073 0.000 1.048 94 K CA 1.445 57.669 56.287 -0.105 0.000 0.930 94 K CB 0.123 32.535 32.500 -0.145 0.000 0.716 94 K HN 0.380 nan 8.250 nan 0.000 0.444 95 D N -0.686 119.681 120.400 -0.053 0.000 2.340 95 D HA 0.008 4.714 4.640 0.111 0.000 0.220 95 D C 0.950 177.245 176.300 -0.008 0.000 1.039 95 D CA 0.625 54.609 54.000 -0.026 0.000 0.866 95 D CB -0.086 40.708 40.800 -0.010 0.000 0.913 95 D HN 0.229 nan 8.370 nan 0.000 0.523 96 G N 1.974 110.764 108.800 -0.015 0.000 2.203 96 G HA2 -0.398 3.628 3.960 0.111 0.000 0.263 96 G HA3 -0.398 3.628 3.960 0.111 0.000 0.263 96 G C 0.768 175.689 174.900 0.035 0.000 1.012 96 G CA 0.625 45.729 45.100 0.007 0.000 0.749 96 G HN 0.608 nan 8.290 nan 0.000 0.512 97 N N 0.166 118.900 118.700 0.057 0.000 2.383 97 N HA 0.320 5.126 4.740 0.111 0.000 0.192 97 N C 1.656 177.219 175.510 0.089 0.000 1.141 97 N CA 0.830 53.943 53.050 0.105 0.000 0.851 97 N CB -0.279 38.301 38.487 0.156 0.000 0.976 97 N HN 1.569 nan 8.380 nan 0.000 0.465 98 G N -0.946 107.885 108.800 0.052 0.000 2.179 98 G HA2 -0.273 3.753 3.960 0.111 0.000 0.260 98 G HA3 -0.273 3.753 3.960 0.111 0.000 0.260 98 G C -0.732 174.054 174.900 -0.190 0.000 0.977 98 G CA 0.473 45.554 45.100 -0.032 0.000 0.641 98 G HN 0.435 nan 8.290 nan 0.000 0.533 99 Y N -0.482 119.941 120.300 0.205 0.000 2.406 99 Y HA 0.637 5.253 4.550 0.111 0.000 0.340 99 Y C 0.538 176.449 175.900 0.019 0.000 0.975 99 Y CA -1.264 56.931 58.100 0.159 0.000 1.056 99 Y CB 1.408 39.926 38.460 0.097 0.000 1.210 99 Y HN 0.097 nan 8.280 nan 0.000 0.448 100 I N 3.801 124.445 120.570 0.124 0.000 2.312 100 I HA 0.228 4.464 4.170 0.111 0.000 0.291 100 I C 0.305 176.465 176.117 0.072 0.000 1.031 100 I CA -0.280 61.011 61.300 -0.016 0.000 1.293 100 I CB 0.636 38.558 38.000 -0.130 0.000 1.403 100 I HN 0.657 nan 8.210 nan 0.000 0.484 101 S N 4.902 120.640 115.700 0.063 0.000 2.669 101 S HA 0.485 5.021 4.470 0.111 0.000 0.270 101 S C 1.234 175.870 174.600 0.060 0.000 1.225 101 S CA -0.218 58.018 58.200 0.060 0.000 0.991 101 S CB 1.759 64.987 63.200 0.046 0.000 0.987 101 S HN 0.674 nan 8.310 nan 0.000 0.552 102 A N 1.253 124.104 122.820 0.052 0.000 1.908 102 A HA 0.093 4.479 4.320 0.111 0.000 0.218 102 A C 2.382 180.008 177.584 0.071 0.000 1.181 102 A CA 1.976 54.047 52.037 0.056 0.000 0.627 102 A CB -1.739 17.286 19.000 0.042 0.000 0.818 102 A HN 1.352 nan 8.150 nan 0.000 0.445 103 A N -0.446 122.411 122.820 0.062 0.000 1.933 103 A HA -0.163 4.224 4.320 0.111 0.000 0.218 103 A C 1.927 179.573 177.584 0.103 0.000 1.175 103 A CA 1.672 53.753 52.037 0.073 0.000 0.628 103 A CB -0.498 18.533 19.000 0.052 0.000 0.814 103 A HN 0.644 nan 8.150 nan 0.000 0.444 104 E N -0.620 119.633 120.200 0.088 0.000 2.106 104 E HA -0.142 4.274 4.350 0.111 0.000 0.192 104 E C 2.006 178.735 176.600 0.214 0.000 0.984 104 E CA 1.096 57.559 56.400 0.104 0.000 0.806 104 E CB -0.218 29.516 29.700 0.056 0.000 0.750 104 E HN 0.658 nan 8.360 nan 0.000 0.458 105 L N 1.042 122.399 121.223 0.223 0.000 2.027 105 L HA -0.166 4.241 4.340 0.111 0.000 0.206 105 L C 2.651 179.675 176.870 0.257 0.000 1.074 105 L CA 1.308 56.341 54.840 0.323 0.000 0.745 105 L CB -0.115 42.048 42.059 0.174 0.000 0.898 105 L HN -0.010 nan 8.230 nan 0.000 0.433 106 R N -1.124 119.475 120.500 0.165 0.000 2.091 106 R HA -0.271 4.135 4.340 0.111 0.000 0.238 106 R C 2.483 178.843 176.300 0.099 0.000 1.136 106 R CA 1.871 58.040 56.100 0.115 0.000 0.959 106 R CB -0.667 29.682 30.300 0.083 0.000 0.856 106 R HN 0.587 nan 8.270 nan 0.000 0.437 107 H N 0.133 119.227 119.070 0.040 0.000 2.352 107 H HA -0.098 4.524 4.556 0.111 0.000 0.299 107 H C 1.962 177.271 175.328 -0.031 0.000 1.097 107 H CA 2.041 58.089 56.048 -0.000 0.000 1.311 107 H CB 0.117 29.872 29.762 -0.011 0.000 1.377 107 H HN 0.096 nan 8.280 nan 0.000 0.504 108 V N 1.170 121.136 119.914 0.087 0.000 2.358 108 V HA -0.270 3.917 4.120 0.111 0.000 0.246 108 V C 2.853 178.918 176.094 -0.049 0.000 1.047 108 V CA 1.529 63.783 62.300 -0.075 0.000 1.035 108 V CB -0.468 31.123 31.823 -0.386 0.000 0.658 108 V HN 0.354 nan 8.190 nan 0.000 0.452 109 M N -0.245 119.381 119.600 0.044 0.000 2.117 109 M HA -0.148 4.399 4.480 0.111 0.000 0.262 109 M C 2.283 178.569 176.300 -0.023 0.000 1.065 109 M CA 1.909 57.234 55.300 0.043 0.000 1.114 109 M CB -1.745 30.907 32.600 0.085 0.000 1.361 109 M HN 0.384 nan 8.290 nan 0.000 0.408 110 T N 0.931 115.445 114.554 -0.067 0.000 2.746 110 T HA -0.114 4.302 4.350 0.111 0.000 0.267 110 T C 1.779 176.397 174.700 -0.137 0.000 1.039 110 T CA 1.201 63.234 62.100 -0.111 0.000 1.142 110 T CB -0.283 68.482 68.868 -0.172 0.000 0.866 110 T HN 0.359 nan 8.240 nan 0.000 0.444 111 N N 1.103 119.697 118.700 -0.177 0.000 2.166 111 N HA 0.014 4.821 4.740 0.111 0.000 0.186 111 N C 1.633 177.071 175.510 -0.121 0.000 1.019 111 N CA 0.833 53.784 53.050 -0.164 0.000 0.856 111 N CB -0.234 38.155 38.487 -0.164 0.000 0.993 111 N HN 0.388 nan 8.380 nan 0.000 0.426 112 L N -0.203 120.969 121.223 -0.085 0.000 2.610 112 L HA 0.053 4.460 4.340 0.111 0.000 0.232 112 L C 1.251 178.095 176.870 -0.044 0.000 1.149 112 L CA 0.416 55.224 54.840 -0.054 0.000 0.872 112 L CB -0.297 41.757 42.059 -0.008 0.000 0.992 112 L HN 0.220 nan 8.230 nan 0.000 0.447 113 G N -0.138 108.629 108.800 -0.055 0.000 2.141 113 G HA2 -0.196 3.830 3.960 0.111 0.000 0.231 113 G HA3 -0.196 3.830 3.960 0.111 0.000 0.231 113 G C -0.025 174.860 174.900 -0.026 0.000 0.984 113 G CA -0.387 44.687 45.100 -0.044 0.000 0.660 113 G HN 0.287 nan 8.290 nan 0.000 0.525 114 E N 1.134 121.323 120.200 -0.019 0.000 2.063 114 E HA 0.297 4.713 4.350 0.111 0.000 0.265 114 E C 0.050 176.646 176.600 -0.006 0.000 0.919 114 E CA -0.468 55.931 56.400 -0.003 0.000 0.756 114 E CB 0.939 30.649 29.700 0.017 0.000 1.120 114 E HN 0.222 nan 8.360 nan 0.000 0.414 115 K N 3.589 123.984 120.400 -0.009 0.000 2.310 115 K HA 0.357 4.743 4.320 0.111 0.000 0.290 115 K C 0.217 176.818 176.600 0.002 0.000 1.077 115 K CA -0.258 56.024 56.287 -0.009 0.000 0.922 115 K CB 0.748 33.240 32.500 -0.012 0.000 1.057 115 K HN 0.381 nan 8.250 nan 0.000 0.479 116 L N 2.019 123.247 121.223 0.008 0.000 2.334 116 L HA 0.340 4.747 4.340 0.111 0.000 0.276 116 L C 1.030 177.908 176.870 0.014 0.000 1.014 116 L CA -0.962 53.887 54.840 0.016 0.000 0.815 116 L CB 1.769 43.844 42.059 0.027 0.000 1.268 116 L HN 0.614 nan 8.230 nan 0.000 0.428 117 T N -3.262 111.300 114.554 0.013 0.000 2.828 117 T HA 0.074 4.491 4.350 0.111 0.000 0.290 117 T C 0.659 175.369 174.700 0.016 0.000 1.019 117 T CA -0.635 61.473 62.100 0.012 0.000 1.031 117 T CB 0.972 69.846 68.868 0.010 0.000 1.001 117 T HN 0.505 nan 8.240 nan 0.000 0.531 118 D N 0.063 120.472 120.400 0.015 0.000 2.182 118 D HA -0.079 4.627 4.640 0.111 0.000 0.201 118 D C 1.881 178.192 176.300 0.018 0.000 0.986 118 D CA 1.188 55.199 54.000 0.018 0.000 0.847 118 D CB -0.221 40.588 40.800 0.015 0.000 0.942 118 D HN 0.787 nan 8.370 nan 0.000 0.467 119 E N 1.159 121.368 120.200 0.014 0.000 2.072 119 E HA -0.136 4.280 4.350 0.111 0.000 0.191 119 E C 1.732 178.342 176.600 0.016 0.000 0.985 119 E CA 1.092 57.500 56.400 0.014 0.000 0.801 119 E CB -0.067 29.639 29.700 0.010 0.000 0.750 119 E HN 0.309 nan 8.360 nan 0.000 0.452 120 E N -0.513 119.697 120.200 0.017 0.000 2.077 120 E HA -0.138 4.279 4.350 0.111 0.000 0.193 120 E C 2.112 178.728 176.600 0.026 0.000 0.989 120 E CA 1.341 57.753 56.400 0.020 0.000 0.800 120 E CB 0.033 29.745 29.700 0.020 0.000 0.746 120 E HN 0.125 nan 8.360 nan 0.000 0.452 121 V N 2.006 121.938 119.914 0.030 0.000 2.295 121 V HA -0.258 3.928 4.120 0.111 0.000 0.246 121 V C 1.761 177.875 176.094 0.034 0.000 1.049 121 V CA 1.944 64.267 62.300 0.039 0.000 1.024 121 V CB -0.438 31.411 31.823 0.043 0.000 0.648 121 V HN 0.231 nan 8.190 nan 0.000 0.447 122 D N -0.357 120.059 120.400 0.027 0.000 2.144 122 D HA -0.188 4.518 4.640 0.111 0.000 0.199 122 D C 2.189 178.501 176.300 0.020 0.000 0.984 122 D CA 1.437 55.451 54.000 0.023 0.000 0.834 122 D CB -0.063 40.748 40.800 0.018 0.000 0.955 122 D HN 0.488 nan 8.370 nan 0.000 0.465 123 E N 0.446 120.657 120.200 0.018 0.000 2.106 123 E HA -0.067 4.349 4.350 0.111 0.000 0.192 123 E C 2.134 178.744 176.600 0.015 0.000 0.984 123 E CA 0.690 57.099 56.400 0.015 0.000 0.806 123 E CB -0.147 29.561 29.700 0.013 0.000 0.750 123 E HN 0.213 nan 8.360 nan 0.000 0.458 124 M N -0.304 119.309 119.600 0.021 0.000 2.175 124 M HA -0.125 4.422 4.480 0.111 0.000 0.264 124 M C 1.748 178.057 176.300 0.016 0.000 1.063 124 M CA 0.872 56.184 55.300 0.020 0.000 1.119 124 M CB -0.148 32.473 32.600 0.035 0.000 1.377 124 M HN 0.190 nan 8.290 nan 0.000 0.415 125 I N -0.161 120.423 120.570 0.023 0.000 2.163 125 I HA -0.284 3.953 4.170 0.111 0.000 0.240 125 I C 2.448 178.579 176.117 0.023 0.000 1.081 125 I CA 1.510 62.826 61.300 0.026 0.000 1.353 125 I CB -1.215 36.805 38.000 0.033 0.000 1.054 125 I HN 0.369 nan 8.210 nan 0.000 0.407 126 R N 0.906 121.417 120.500 0.018 0.000 2.117 126 R HA -0.210 4.196 4.340 0.111 0.000 0.243 126 R C 2.022 178.327 176.300 0.009 0.000 1.143 126 R CA 1.471 57.580 56.100 0.014 0.000 0.968 126 R CB -0.023 30.284 30.300 0.011 0.000 0.863 126 R HN 0.325 nan 8.270 nan 0.000 0.444 127 E N -0.502 119.700 120.200 0.005 0.000 2.204 127 E HA -0.159 4.258 4.350 0.111 0.000 0.195 127 E C 1.363 177.957 176.600 -0.010 0.000 0.990 127 E CA 1.357 57.755 56.400 -0.004 0.000 0.821 127 E CB 0.119 29.814 29.700 -0.008 0.000 0.750 127 E HN 0.515 nan 8.360 nan 0.000 0.477 128 A N 0.534 123.352 122.820 -0.003 0.000 2.259 128 A HA -0.003 4.384 4.320 0.111 0.000 0.213 128 A C 0.850 178.447 177.584 0.021 0.000 1.209 128 A CA -0.157 51.877 52.037 -0.004 0.000 0.910 128 A CB 0.344 19.341 19.000 -0.006 0.000 0.946 128 A HN -0.035 nan 8.150 nan 0.000 0.497 129 D N 1.390 121.808 120.400 0.030 0.000 2.597 129 D HA 0.098 4.805 4.640 0.111 0.000 0.228 129 D C 1.120 177.439 176.300 0.031 0.000 1.120 129 D CA -0.216 53.810 54.000 0.043 0.000 1.083 129 D CB -0.319 40.506 40.800 0.041 0.000 1.116 129 D HN 0.194 nan 8.370 nan 0.000 0.487 130 I N 1.890 122.477 120.570 0.029 0.000 2.151 130 I HA -0.258 3.979 4.170 0.111 0.000 0.243 130 I C 1.736 177.867 176.117 0.023 0.000 1.080 130 I CA 1.300 62.612 61.300 0.020 0.000 1.339 130 I CB -0.959 37.050 38.000 0.015 0.000 1.039 130 I HN 0.447 nan 8.210 nan 0.000 0.409 131 D N 0.235 120.656 120.400 0.035 0.000 2.340 131 D HA 0.064 4.770 4.640 0.111 0.000 0.220 131 D C 1.552 177.866 176.300 0.023 0.000 1.039 131 D CA 0.738 54.757 54.000 0.031 0.000 0.866 131 D CB -0.492 40.333 40.800 0.042 0.000 0.913 131 D HN 0.405 nan 8.370 nan 0.000 0.523 132 G N 1.982 110.796 108.800 0.023 0.000 2.203 132 G HA2 -0.332 3.695 3.960 0.111 0.000 0.263 132 G HA3 -0.332 3.695 3.960 0.111 0.000 0.263 132 G C 0.485 175.389 174.900 0.007 0.000 1.012 132 G CA 0.623 45.732 45.100 0.015 0.000 0.749 132 G HN 0.570 nan 8.290 nan 0.000 0.512 133 D N -0.695 119.709 120.400 0.006 0.000 2.328 133 D HA 0.345 5.052 4.640 0.111 0.000 0.226 133 D C 1.803 178.088 176.300 -0.025 0.000 1.066 133 D CA 0.517 54.505 54.000 -0.020 0.000 0.861 133 D CB -0.558 40.213 40.800 -0.047 0.000 0.912 133 D HN 1.523 nan 8.370 nan 0.000 0.521 134 G N 0.204 109.004 108.800 -0.000 0.000 2.176 134 G HA2 -0.262 3.765 3.960 0.111 0.000 0.253 134 G HA3 -0.262 3.765 3.960 0.111 0.000 0.253 134 G C 0.014 174.926 174.900 0.020 0.000 0.979 134 G CA 0.366 45.469 45.100 0.004 0.000 0.641 134 G HN 0.699 nan 8.290 nan 0.000 0.530 135 Q N -0.921 118.902 119.800 0.038 0.000 2.495 135 Q HA 0.752 5.158 4.340 0.111 0.000 0.287 135 Q C -1.137 174.964 176.000 0.169 0.000 1.078 135 Q CA -1.192 54.669 55.803 0.096 0.000 0.793 135 Q CB 2.644 31.438 28.738 0.093 0.000 1.459 135 Q HN 0.362 nan 8.270 nan 0.000 0.422 136 V N 3.049 123.087 119.914 0.206 0.000 2.328 136 V HA 0.226 4.412 4.120 0.111 0.000 0.278 136 V C -0.338 175.970 176.094 0.358 0.000 1.021 136 V CA -0.721 61.720 62.300 0.235 0.000 0.838 136 V CB 0.438 32.373 31.823 0.188 0.000 0.999 136 V HN 0.854 nan 8.190 nan 0.000 0.447 137 N N 3.539 122.434 118.700 0.325 0.000 2.418 137 N HA 0.104 4.911 4.740 0.111 0.000 0.283 137 N C 0.890 176.479 175.510 0.131 0.000 1.267 137 N CA -0.543 52.635 53.050 0.214 0.000 0.975 137 N CB 0.404 38.936 38.487 0.074 0.000 1.167 137 N HN 0.426 nan 8.380 nan 0.000 0.581 138 Y N -0.691 119.380 120.300 -0.383 0.000 2.145 138 Y HA -0.150 4.466 4.550 0.110 0.000 0.286 138 Y C 2.319 178.109 175.900 -0.182 0.000 1.145 138 Y CA 2.206 59.896 58.100 -0.683 0.000 1.148 138 Y CB -0.265 37.658 38.460 -0.896 0.000 0.981 138 Y HN 0.800 nan 8.280 nan 0.000 0.507 139 E N 0.063 120.153 120.200 -0.183 0.000 2.070 139 E HA -0.283 4.133 4.350 0.111 0.000 0.197 139 E C 1.958 178.473 176.600 -0.143 0.000 1.004 139 E CA 1.894 58.195 56.400 -0.165 0.000 0.805 139 E CB -0.159 29.518 29.700 -0.039 0.000 0.744 139 E HN 0.683 nan 8.360 nan 0.000 0.451 140 E N -0.456 119.719 120.200 -0.042 0.000 2.106 140 E HA -0.168 4.248 4.350 0.111 0.000 0.192 140 E C 1.824 178.424 176.600 -0.000 0.000 0.984 140 E CA 0.956 57.357 56.400 0.002 0.000 0.806 140 E CB -0.204 29.540 29.700 0.072 0.000 0.750 140 E HN 0.318 nan 8.360 nan 0.000 0.458 141 F N 0.901 120.766 119.950 -0.141 0.000 2.102 141 F HA -0.229 4.364 4.527 0.110 0.000 0.298 141 F C 2.098 177.772 175.800 -0.209 0.000 1.105 141 F CA 0.998 58.927 58.000 -0.119 0.000 1.239 141 F CB -0.035 38.995 39.000 0.049 0.000 0.991 141 F HN -0.190 nan 8.300 nan 0.000 0.474 142 V N 0.704 120.430 119.914 -0.314 0.000 2.255 142 V HA -0.388 3.799 4.120 0.111 0.000 0.247 142 V C 2.401 178.343 176.094 -0.252 0.000 1.051 142 V CA 2.395 64.487 62.300 -0.347 0.000 1.018 142 V CB -1.054 30.527 31.823 -0.403 0.000 0.641 142 V HN 0.491 nan 8.190 nan 0.000 0.445 143 Q N -0.782 118.902 119.800 -0.194 0.000 2.152 143 Q HA -0.323 4.084 4.340 0.111 0.000 0.206 143 Q C 2.176 178.087 176.000 -0.149 0.000 0.985 143 Q CA 2.566 58.288 55.803 -0.136 0.000 0.863 143 Q CB -0.225 28.457 28.738 -0.094 0.000 0.904 143 Q HN 0.581 nan 8.270 nan 0.000 0.422 144 M N -0.311 119.172 119.600 -0.195 0.000 2.117 144 M HA -0.122 4.424 4.480 0.111 0.000 0.262 144 M C 1.618 177.770 176.300 -0.246 0.000 1.065 144 M CA 1.543 56.718 55.300 -0.208 0.000 1.114 144 M CB -0.014 32.440 32.600 -0.245 0.000 1.361 144 M HN 0.259 nan 8.290 nan 0.000 0.408 145 M N -0.063 119.327 119.600 -0.349 0.000 2.349 145 M HA 0.098 4.644 4.480 0.111 0.000 0.266 145 M C 1.087 177.293 176.300 -0.156 0.000 1.076 145 M CA 0.972 56.098 55.300 -0.291 0.000 1.126 145 M CB -1.673 30.687 32.600 -0.399 0.000 1.392 145 M HN 0.432 nan 8.290 nan 0.000 0.440 146 T N 0.000 114.471 114.554 -0.139 0.000 3.816 146 T HA 0.000 4.416 4.350 0.111 0.000 0.228 146 T CA 0.000 62.050 62.100 -0.083 0.000 1.349 146 T CB 0.000 68.826 68.868 -0.071 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658