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 1iwp_1_G DATA FIRST_RESID 4 DATA SEQUENCE KTMRVQDYPL ATRCPEHILT PTGKPLTDIT LEKVLSGEVG PQDVRISRQT DATA SEQUENCE LEYQAQIAEQ MQRHAVARNF RRAAELIAIP DERILAIYNA LRPFRSSQAE DATA SEQUENCE LLAIADELEH TWHATVNAAF VRESAEVYQQ RHKLRKGS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.686 176.600 0.144 0.000 0.988 4 K CA 0.000 56.341 56.287 0.090 0.000 0.838 4 K CB 0.000 32.529 32.500 0.048 0.000 1.064 5 T N 2.114 116.675 114.554 0.012 0.000 2.797 5 T HA 0.646 4.996 4.350 0.000 0.000 0.279 5 T C -0.486 174.148 174.700 -0.110 0.000 0.991 5 T CA -0.734 61.376 62.100 0.018 0.000 0.979 5 T CB 0.497 69.377 68.868 0.020 0.000 0.943 5 T HN 0.144 nan 8.240 nan 0.000 0.444 6 M N 3.214 122.755 119.600 -0.099 0.000 2.471 6 M HA 0.619 5.099 4.480 0.000 0.000 0.309 6 M C 0.073 176.342 176.300 -0.053 0.000 1.186 6 M CA -0.840 54.363 55.300 -0.161 0.000 1.008 6 M CB 1.652 34.136 32.600 -0.193 0.000 1.551 6 M HN 0.736 nan 8.290 nan 0.000 0.477 7 R N -0.188 120.283 120.500 -0.048 0.000 2.867 7 R HA 0.553 4.893 4.340 0.000 0.000 0.268 7 R C 0.071 176.375 176.300 0.006 0.000 1.014 7 R CA -0.597 55.493 56.100 -0.016 0.000 0.946 7 R CB 0.637 30.925 30.300 -0.020 0.000 1.208 7 R HN 0.422 nan 8.270 nan 0.000 0.477 8 V N 1.938 121.853 119.914 0.003 0.000 2.278 8 V HA -0.326 3.794 4.120 0.000 0.000 0.251 8 V C 1.586 177.714 176.094 0.057 0.000 1.062 8 V CA 2.585 64.890 62.300 0.009 0.000 1.038 8 V CB -0.752 31.061 31.823 -0.017 0.000 0.646 8 V HN 0.855 nan 8.190 nan 0.000 0.447 9 Q N -0.210 119.611 119.800 0.035 0.000 2.541 9 Q HA -0.109 4.231 4.340 0.000 0.000 0.215 9 Q C 1.119 177.145 176.000 0.043 0.000 0.977 9 Q CA 1.454 57.282 55.803 0.042 0.000 0.934 9 Q CB -0.543 28.206 28.738 0.019 0.000 0.988 9 Q HN 0.556 nan 8.270 nan 0.000 0.521 10 D N -0.801 119.625 120.400 0.044 0.000 2.339 10 D HA 0.011 4.651 4.640 0.000 0.000 0.217 10 D C -0.798 175.540 176.300 0.064 0.000 1.050 10 D CA 0.129 54.139 54.000 0.017 0.000 0.856 10 D CB 0.218 40.989 40.800 -0.048 0.000 0.922 10 D HN 0.299 nan 8.370 nan 0.000 0.518 11 Y N 2.335 122.621 120.300 -0.024 0.000 2.387 11 Y HA 0.343 4.893 4.550 0.000 0.000 0.336 11 Y C -2.306 173.590 175.900 -0.006 0.000 1.067 11 Y CA -2.482 55.612 58.100 -0.010 0.000 1.114 11 Y CB 1.377 39.837 38.460 0.001 0.000 1.208 11 Y HN -0.210 nan 8.280 nan 0.000 0.458 12 P HA 0.092 nan 4.420 nan 0.000 0.271 12 P C 0.555 177.640 177.300 -0.359 0.000 1.216 12 P CA 0.100 62.624 63.100 -0.959 0.000 0.771 12 P CB 1.364 32.589 31.700 -0.791 0.000 0.864 13 L N 2.193 123.266 121.223 -0.251 0.000 2.131 13 L HA -0.202 4.138 4.340 0.000 0.000 0.210 13 L C 2.455 179.279 176.870 -0.076 0.000 1.092 13 L CA 1.829 56.619 54.840 -0.083 0.000 0.759 13 L CB -0.934 41.126 42.059 0.002 0.000 0.903 13 L HN 0.401 nan 8.230 nan 0.000 0.435 14 A N -1.053 121.698 122.820 -0.116 0.000 2.015 14 A HA -0.195 4.125 4.320 0.000 0.000 0.219 14 A C 2.418 179.957 177.584 -0.075 0.000 1.163 14 A CA 2.252 54.240 52.037 -0.082 0.000 0.646 14 A CB -0.503 18.441 19.000 -0.093 0.000 0.806 14 A HN 0.399 nan 8.150 nan 0.000 0.448 15 T N -2.375 112.121 114.554 -0.097 0.000 3.046 15 T HA 0.041 4.391 4.350 0.000 0.000 0.242 15 T C 2.078 176.747 174.700 -0.051 0.000 1.018 15 T CA 0.537 62.594 62.100 -0.072 0.000 1.131 15 T CB -0.137 68.681 68.868 -0.083 0.000 0.904 15 T HN 0.335 nan 8.240 nan 0.000 0.459 16 R N 0.423 120.890 120.500 -0.054 0.000 2.066 16 R HA 0.245 4.585 4.340 0.000 0.000 0.224 16 R C 1.066 177.362 176.300 -0.006 0.000 1.122 16 R CA 0.647 56.730 56.100 -0.027 0.000 0.974 16 R CB -0.780 29.506 30.300 -0.023 0.000 0.871 16 R HN 0.365 nan 8.270 nan 0.000 0.435 17 C N 1.236 120.538 119.300 0.003 0.000 3.163 17 C HA 0.353 4.813 4.460 0.000 0.000 0.228 17 C C -1.723 173.296 174.990 0.048 0.000 1.593 17 C CA -1.240 57.818 59.018 0.067 0.000 1.489 17 C CB 0.798 28.613 27.740 0.125 0.000 2.294 17 C HN 0.166 nan 8.230 nan 0.000 0.508 18 P HA -0.163 nan 4.420 nan 0.000 0.216 18 P C 1.288 178.571 177.300 -0.028 0.000 1.153 18 P CA 1.757 64.848 63.100 -0.015 0.000 0.858 18 P CB 0.230 31.912 31.700 -0.031 0.000 0.789 19 E N -1.321 118.823 120.200 -0.094 0.000 2.097 19 E HA -0.235 4.115 4.350 0.000 0.000 0.196 19 E C 1.842 178.340 176.600 -0.170 0.000 1.000 19 E CA 1.332 57.627 56.400 -0.175 0.000 0.804 19 E CB -1.458 28.059 29.700 -0.305 0.000 0.740 19 E HN 0.484 nan 8.360 nan 0.000 0.454 20 H N -0.228 118.857 119.070 0.025 0.000 2.559 20 H HA 0.107 4.663 4.556 0.000 0.000 0.273 20 H C 0.216 175.624 175.328 0.133 0.000 1.000 20 H CA 0.472 56.572 56.048 0.088 0.000 1.195 20 H CB -0.155 29.634 29.762 0.046 0.000 1.368 20 H HN 0.189 nan 8.280 nan 0.000 0.592 21 I N 2.462 123.120 120.570 0.147 0.000 2.301 21 I HA 0.127 4.297 4.170 0.000 0.000 0.292 21 I C -0.255 175.894 176.117 0.054 0.000 1.046 21 I CA 0.039 61.402 61.300 0.105 0.000 1.282 21 I CB 0.799 38.834 38.000 0.058 0.000 1.409 21 I HN -0.137 nan 8.210 nan 0.000 0.484 22 L N 5.458 126.710 121.223 0.049 0.000 2.370 22 L HA 0.484 4.824 4.340 0.000 0.000 0.266 22 L C 0.503 177.375 176.870 0.004 0.000 1.002 22 L CA -0.834 54.019 54.840 0.021 0.000 0.818 22 L CB 2.376 44.450 42.059 0.025 0.000 1.325 22 L HN 0.557 nan 8.230 nan 0.000 0.418 23 T N -2.017 112.535 114.554 -0.003 0.000 2.860 23 T HA 0.176 4.526 4.350 0.000 0.000 0.299 23 T C -1.528 173.165 174.700 -0.011 0.000 1.045 23 T CA -1.284 60.810 62.100 -0.011 0.000 1.071 23 T CB 0.944 69.805 68.868 -0.011 0.000 0.985 23 T HN 0.500 nan 8.240 nan 0.000 0.537 24 P HA -0.099 nan 4.420 nan 0.000 0.220 24 P C 1.314 178.612 177.300 -0.003 0.000 1.148 24 P CA 1.184 64.276 63.100 -0.013 0.000 0.803 24 P CB -0.490 31.200 31.700 -0.017 0.000 0.782 25 T N -4.618 109.935 114.554 -0.002 0.000 3.160 25 T HA 0.300 4.650 4.350 0.000 0.000 0.257 25 T C 1.611 176.312 174.700 0.003 0.000 1.147 25 T CA 0.602 62.703 62.100 0.003 0.000 1.064 25 T CB -0.847 68.022 68.868 0.001 0.000 0.949 25 T HN 0.282 nan 8.240 nan 0.000 0.526 26 G N 1.434 110.235 108.800 0.002 0.000 2.217 26 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 26 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 26 G C 0.075 174.976 174.900 0.001 0.000 0.990 26 G CA -0.119 44.983 45.100 0.003 0.000 0.627 26 G HN 0.621 nan 8.290 nan 0.000 0.522 27 K N 2.343 122.742 120.400 -0.001 0.000 2.326 27 K HA 0.387 4.707 4.320 0.000 0.000 0.275 27 K C -2.118 174.480 176.600 -0.004 0.000 1.018 27 K CA -1.073 55.212 56.287 -0.003 0.000 0.962 27 K CB 1.101 33.598 32.500 -0.005 0.000 0.953 27 K HN 0.216 nan 8.250 nan 0.000 0.475 28 P HA -0.002 nan 4.420 nan 0.000 0.276 28 P C 0.688 177.982 177.300 -0.010 0.000 1.244 28 P CA -0.307 62.788 63.100 -0.009 0.000 0.801 28 P CB 0.860 32.551 31.700 -0.015 0.000 1.006 29 L N 1.902 123.119 121.223 -0.010 0.000 2.051 29 L HA -0.217 4.123 4.340 0.000 0.000 0.214 29 L C 2.261 179.122 176.870 -0.016 0.000 1.076 29 L CA 2.836 57.668 54.840 -0.013 0.000 0.758 29 L CB -1.015 41.036 42.059 -0.014 0.000 0.890 29 L HN 0.509 nan 8.230 nan 0.000 0.433 30 T N -4.870 109.674 114.554 -0.018 0.000 2.996 30 T HA -0.180 4.170 4.350 0.000 0.000 0.271 30 T C 1.174 175.866 174.700 -0.015 0.000 1.126 30 T CA 1.368 63.458 62.100 -0.018 0.000 1.103 30 T CB -0.397 68.459 68.868 -0.020 0.000 0.870 30 T HN 0.297 nan 8.240 nan 0.000 0.528 31 D N 0.715 121.107 120.400 -0.013 0.000 2.289 31 D HA 0.164 4.804 4.640 0.000 0.000 0.207 31 D C 0.110 176.404 176.300 -0.011 0.000 0.966 31 D CA 0.184 54.177 54.000 -0.011 0.000 0.868 31 D CB -0.181 40.613 40.800 -0.009 0.000 0.943 31 D HN 0.412 nan 8.370 nan 0.000 0.514 32 I N 1.459 122.022 120.570 -0.012 0.000 2.270 32 I HA 0.127 4.297 4.170 0.000 0.000 0.300 32 I C 0.580 176.689 176.117 -0.013 0.000 1.186 32 I CA 0.032 61.324 61.300 -0.013 0.000 1.431 32 I CB -0.348 37.644 38.000 -0.014 0.000 1.485 32 I HN -0.141 nan 8.210 nan 0.000 0.650 33 T N 0.631 115.179 114.554 -0.011 0.000 2.907 33 T HA 0.519 4.869 4.350 0.000 0.000 0.290 33 T C 1.071 175.765 174.700 -0.010 0.000 1.066 33 T CA -0.844 61.250 62.100 -0.011 0.000 1.012 33 T CB 1.229 70.091 68.868 -0.011 0.000 1.184 33 T HN 0.230 nan 8.240 nan 0.000 0.522 34 L N 0.379 121.597 121.223 -0.009 0.000 2.042 34 L HA -0.133 4.207 4.340 0.000 0.000 0.210 34 L C 2.717 179.583 176.870 -0.007 0.000 1.076 34 L CA 1.724 56.559 54.840 -0.008 0.000 0.749 34 L CB -0.522 41.533 42.059 -0.008 0.000 0.893 34 L HN 0.767 nan 8.230 nan 0.000 0.432 35 E N 0.322 120.517 120.200 -0.007 0.000 2.021 35 E HA -0.255 4.095 4.350 0.000 0.000 0.200 35 E C 2.082 178.679 176.600 -0.006 0.000 1.015 35 E CA 1.536 57.932 56.400 -0.006 0.000 0.824 35 E CB -0.187 29.509 29.700 -0.007 0.000 0.762 35 E HN 0.326 nan 8.360 nan 0.000 0.454 36 K N 0.088 120.484 120.400 -0.007 0.000 2.362 36 K HA -0.041 4.279 4.320 0.000 0.000 0.200 36 K C 1.953 178.550 176.600 -0.006 0.000 1.046 36 K CA 0.658 56.941 56.287 -0.006 0.000 0.952 36 K CB 0.075 32.571 32.500 -0.007 0.000 0.753 36 K HN -0.014 nan 8.250 nan 0.000 0.466 37 V N 1.379 121.289 119.914 -0.006 0.000 2.302 37 V HA -0.165 3.955 4.120 0.000 0.000 0.243 37 V C 2.097 178.188 176.094 -0.005 0.000 1.036 37 V CA 1.286 63.583 62.300 -0.006 0.000 1.020 37 V CB -0.265 31.554 31.823 -0.007 0.000 0.657 37 V HN 0.253 nan 8.190 nan 0.000 0.453 38 L N 0.921 122.141 121.223 -0.005 0.000 2.083 38 L HA -0.158 4.182 4.340 0.000 0.000 0.209 38 L C 2.712 179.580 176.870 -0.003 0.000 1.083 38 L CA 1.920 56.757 54.840 -0.004 0.000 0.752 38 L CB -0.707 41.349 42.059 -0.004 0.000 0.899 38 L HN 0.572 nan 8.230 nan 0.000 0.433 39 S N -0.684 115.014 115.700 -0.003 0.000 2.406 39 S HA -0.016 4.454 4.470 0.000 0.000 0.228 39 S C 1.637 176.236 174.600 -0.002 0.000 1.020 39 S CA 0.861 59.059 58.200 -0.003 0.000 0.965 39 S CB 0.151 63.349 63.200 -0.003 0.000 0.798 39 S HN 0.567 nan 8.310 nan 0.000 0.488 40 G N 0.822 109.620 108.800 -0.003 0.000 2.179 40 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 40 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 40 G C 0.510 175.409 174.900 -0.002 0.000 0.990 40 G CA 0.510 45.609 45.100 -0.002 0.000 0.646 40 G HN 0.576 nan 8.290 nan 0.000 0.517 41 E N -0.366 119.833 120.200 -0.003 0.000 2.106 41 E HA 0.137 4.487 4.350 0.000 0.000 0.192 41 E C 0.668 177.266 176.600 -0.003 0.000 0.984 41 E CA 1.217 57.616 56.400 -0.002 0.000 0.806 41 E CB 0.067 29.765 29.700 -0.003 0.000 0.750 41 E HN 0.351 nan 8.360 nan 0.000 0.458 42 V N 1.051 120.963 119.914 -0.004 0.000 2.384 42 V HA 0.524 4.644 4.120 0.000 0.000 0.287 42 V C 0.397 176.488 176.094 -0.005 0.000 1.020 42 V CA -0.218 62.079 62.300 -0.005 0.000 0.850 42 V CB 1.243 33.062 31.823 -0.007 0.000 0.987 42 V HN 0.286 nan 8.190 nan 0.000 0.436 43 G N 4.758 113.556 108.800 -0.005 0.000 2.667 43 G HA2 0.587 4.547 3.960 0.000 0.000 0.310 43 G HA3 0.587 4.547 3.960 0.000 0.000 0.310 43 G C -1.620 173.276 174.900 -0.007 0.000 1.259 43 G CA -1.218 43.879 45.100 -0.005 0.000 1.019 43 G HN 0.474 nan 8.290 nan 0.000 0.496 44 P HA -0.215 nan 4.420 nan 0.000 0.217 44 P C 1.492 178.785 177.300 -0.012 0.000 1.151 44 P CA 1.417 64.511 63.100 -0.010 0.000 0.849 44 P CB 0.126 31.821 31.700 -0.009 0.000 0.787 45 Q N -0.472 119.323 119.800 -0.009 0.000 2.437 45 Q HA -0.121 4.219 4.340 0.000 0.000 0.210 45 Q C 1.075 177.068 176.000 -0.011 0.000 0.972 45 Q CA 1.221 57.018 55.803 -0.010 0.000 0.903 45 Q CB -0.829 27.907 28.738 -0.004 0.000 0.967 45 Q HN 0.342 nan 8.270 nan 0.000 0.486 46 D N 0.949 121.343 120.400 -0.011 0.000 2.277 46 D HA 0.028 4.668 4.640 0.000 0.000 0.209 46 D C 0.507 176.797 176.300 -0.016 0.000 0.970 46 D CA 0.386 54.380 54.000 -0.011 0.000 0.874 46 D CB 0.653 41.447 40.800 -0.008 0.000 0.982 46 D HN 0.071 nan 8.370 nan 0.000 0.504 47 V N 2.520 122.424 119.914 -0.017 0.000 1.984 47 V HA 0.156 4.276 4.120 0.000 0.000 0.272 47 V C 0.350 176.427 176.094 -0.028 0.000 1.706 47 V CA 0.194 62.481 62.300 -0.021 0.000 1.644 47 V CB -0.971 30.840 31.823 -0.020 0.000 1.509 47 V HN -0.037 nan 8.190 nan 0.000 0.511 48 R N 0.795 121.277 120.500 -0.030 0.000 2.888 48 R HA 0.659 4.999 4.340 0.000 0.000 0.264 48 R C -0.737 175.536 176.300 -0.044 0.000 1.045 48 R CA -0.773 55.303 56.100 -0.039 0.000 0.962 48 R CB 2.090 32.367 30.300 -0.039 0.000 1.210 48 R HN 0.387 nan 8.270 nan 0.000 0.479 49 I N 0.721 121.256 120.570 -0.058 0.000 2.577 49 I HA 0.404 4.574 4.170 0.000 0.000 0.300 49 I C -0.225 175.854 176.117 -0.063 0.000 0.990 49 I CA -0.106 61.154 61.300 -0.067 0.000 1.283 49 I CB 1.254 39.195 38.000 -0.098 0.000 1.411 49 I HN 0.815 nan 8.210 nan 0.000 0.515 50 S N 5.580 121.244 115.700 -0.061 0.000 2.690 50 S HA 0.416 4.886 4.470 0.000 0.000 0.291 50 S C 0.998 175.548 174.600 -0.083 0.000 1.138 50 S CA -0.771 57.394 58.200 -0.058 0.000 1.013 50 S CB 1.684 64.858 63.200 -0.043 0.000 1.053 50 S HN 0.799 nan 8.310 nan 0.000 0.539 51 R N 0.362 120.816 120.500 -0.076 0.000 2.083 51 R HA -0.175 4.165 4.340 0.000 0.000 0.237 51 R C 2.080 178.291 176.300 -0.149 0.000 1.137 51 R CA 1.510 57.557 56.100 -0.090 0.000 0.951 51 R CB -0.977 29.285 30.300 -0.063 0.000 0.851 51 R HN 0.631 nan 8.270 nan 0.000 0.434 52 Q N 1.194 120.884 119.800 -0.183 0.000 2.045 52 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 52 Q C 2.040 177.758 176.000 -0.470 0.000 0.991 52 Q CA 2.861 58.446 55.803 -0.363 0.000 0.851 52 Q CB -0.741 27.823 28.738 -0.290 0.000 0.911 52 Q HN 0.458 nan 8.270 nan 0.000 0.418 53 T N 0.947 115.372 114.554 -0.215 0.000 2.665 53 T HA -0.166 4.184 4.350 0.000 0.000 0.268 53 T C 1.740 176.383 174.700 -0.095 0.000 1.035 53 T CA 1.562 63.618 62.100 -0.073 0.000 1.151 53 T CB -0.384 68.465 68.868 -0.030 0.000 0.862 53 T HN 0.244 nan 8.240 nan 0.000 0.438 54 L N 0.639 121.774 121.223 -0.147 0.000 2.131 54 L HA -0.111 4.229 4.340 0.000 0.000 0.210 54 L C 2.793 179.629 176.870 -0.057 0.000 1.092 54 L CA 1.232 55.971 54.840 -0.168 0.000 0.759 54 L CB -0.448 41.520 42.059 -0.153 0.000 0.903 54 L HN 0.262 nan 8.230 nan 0.000 0.435 55 E N 0.110 120.244 120.200 -0.110 0.000 2.077 55 E HA -0.235 4.115 4.350 0.000 0.000 0.193 55 E C 2.044 178.666 176.600 0.037 0.000 0.989 55 E CA 1.714 58.066 56.400 -0.080 0.000 0.800 55 E CB -0.399 29.166 29.700 -0.223 0.000 0.746 55 E HN 0.505 nan 8.360 nan 0.000 0.452 56 Y N 0.029 120.343 120.300 0.023 0.000 2.200 56 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 56 Y C 2.517 178.458 175.900 0.068 0.000 1.137 56 Y CA 0.702 58.819 58.100 0.029 0.000 1.163 56 Y CB 0.004 38.471 38.460 0.012 0.000 0.988 56 Y HN 0.094 nan 8.280 nan 0.000 0.518 57 Q N 0.159 120.093 119.800 0.224 0.000 2.170 57 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 57 Q C 2.493 178.712 176.000 0.366 0.000 0.976 57 Q CA 1.287 57.220 55.803 0.216 0.000 0.858 57 Q CB -0.573 28.138 28.738 -0.045 0.000 0.907 57 Q HN 0.537 nan 8.270 nan 0.000 0.433 58 A N 0.930 123.973 122.820 0.371 0.000 1.873 58 A HA -0.221 4.099 4.320 0.000 0.000 0.215 58 A C 2.116 179.792 177.584 0.154 0.000 1.186 58 A CA 1.440 53.671 52.037 0.323 0.000 0.616 58 A CB -0.495 18.645 19.000 0.233 0.000 0.823 58 A HN 0.377 nan 8.150 nan 0.000 0.442 59 Q N -0.534 119.358 119.800 0.152 0.000 2.096 59 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 59 Q C 2.050 178.087 176.000 0.062 0.000 0.982 59 Q CA 1.635 57.502 55.803 0.105 0.000 0.850 59 Q CB -0.340 28.483 28.738 0.141 0.000 0.901 59 Q HN 0.743 nan 8.270 nan 0.000 0.422 60 I N 0.422 121.041 120.570 0.082 0.000 2.179 60 I HA -0.297 3.873 4.170 0.000 0.000 0.242 60 I C 2.423 178.508 176.117 -0.053 0.000 1.088 60 I CA 0.923 62.230 61.300 0.012 0.000 1.357 60 I CB -0.433 37.584 38.000 0.028 0.000 1.051 60 I HN 0.188 nan 8.210 nan 0.000 0.409 61 A N 1.403 124.212 122.820 -0.019 0.000 1.851 61 A HA -0.269 4.051 4.320 0.000 0.000 0.216 61 A C 2.256 179.727 177.584 -0.190 0.000 1.195 61 A CA 2.123 54.094 52.037 -0.110 0.000 0.622 61 A CB -0.920 17.998 19.000 -0.138 0.000 0.831 61 A HN 0.633 nan 8.150 nan 0.000 0.444 62 E N -0.098 120.000 120.200 -0.169 0.000 2.160 62 E HA -0.279 4.071 4.350 0.000 0.000 0.195 62 E C 1.613 178.064 176.600 -0.248 0.000 0.991 62 E CA 1.424 57.650 56.400 -0.289 0.000 0.810 62 E CB -0.484 29.177 29.700 -0.065 0.000 0.742 62 E HN 0.786 nan 8.360 nan 0.000 0.466 63 Q N -0.566 119.165 119.800 -0.116 0.000 2.482 63 Q HA 0.053 4.393 4.340 0.000 0.000 0.209 63 Q C 0.861 176.801 176.000 -0.100 0.000 0.961 63 Q CA 0.424 56.184 55.803 -0.072 0.000 0.945 63 Q CB 0.122 28.839 28.738 -0.036 0.000 1.012 63 Q HN 0.220 nan 8.270 nan 0.000 0.515 64 M N -0.332 119.172 119.600 -0.159 0.000 2.346 64 M HA 0.082 4.562 4.480 0.000 0.000 0.280 64 M C -0.437 175.755 176.300 -0.180 0.000 1.075 64 M CA 0.368 55.579 55.300 -0.149 0.000 0.989 64 M CB 0.801 33.305 32.600 -0.160 0.000 1.447 64 M HN -0.044 nan 8.290 nan 0.000 0.511 65 Q N -0.854 118.779 119.800 -0.278 0.000 2.424 65 Q HA -0.203 4.137 4.340 0.000 0.000 0.234 65 Q C -0.365 175.370 176.000 -0.442 0.000 0.748 65 Q CA 0.806 56.405 55.803 -0.340 0.000 1.286 65 Q CB -1.917 26.775 28.738 -0.077 0.000 1.494 65 Q HN 0.534 nan 8.270 nan 0.000 0.683 66 R N 0.546 120.779 120.500 -0.445 0.000 3.956 66 R HA 0.234 4.574 4.340 0.000 0.000 0.237 66 R C 0.669 176.761 176.300 -0.346 0.000 1.552 66 R CA -0.205 55.710 56.100 -0.308 0.000 1.529 66 R CB 0.001 30.160 30.300 -0.234 0.000 1.376 66 R HN 0.339 nan 8.270 nan 0.000 0.733 67 H N 0.796 119.816 119.070 -0.083 0.000 2.389 67 H HA -0.084 4.472 4.556 0.000 0.000 0.299 67 H C 2.166 177.435 175.328 -0.098 0.000 1.081 67 H CA 1.736 57.739 56.048 -0.076 0.000 1.345 67 H CB 0.245 29.979 29.762 -0.047 0.000 1.393 67 H HN 0.510 nan 8.280 nan 0.000 0.520 68 A N 0.611 123.433 122.820 0.003 0.000 1.902 68 A HA -0.150 4.170 4.320 0.000 0.000 0.217 68 A C 2.521 180.014 177.584 -0.151 0.000 1.181 68 A CA 1.722 53.731 52.037 -0.047 0.000 0.623 68 A CB -0.839 18.138 19.000 -0.038 0.000 0.818 68 A HN 0.254 nan 8.150 nan 0.000 0.443 69 V N -0.215 119.549 119.914 -0.249 0.000 2.358 69 V HA -0.224 3.896 4.120 0.000 0.000 0.246 69 V C 3.051 178.752 176.094 -0.654 0.000 1.047 69 V CA 1.843 63.843 62.300 -0.500 0.000 1.035 69 V CB -1.243 30.253 31.823 -0.545 0.000 0.658 69 V HN 0.617 nan 8.190 nan 0.000 0.452 70 A N 0.157 122.752 122.820 -0.374 0.000 1.908 70 A HA -0.280 4.040 4.320 0.000 0.000 0.218 70 A C 2.414 179.949 177.584 -0.082 0.000 1.181 70 A CA 2.191 54.116 52.037 -0.188 0.000 0.627 70 A CB -0.592 18.370 19.000 -0.064 0.000 0.818 70 A HN 0.496 nan 8.150 nan 0.000 0.445 71 R N -0.215 120.242 120.500 -0.072 0.000 2.096 71 R HA -0.197 4.143 4.340 0.000 0.000 0.235 71 R C 2.137 178.414 176.300 -0.037 0.000 1.127 71 R CA 1.783 57.867 56.100 -0.025 0.000 0.968 71 R CB -0.349 29.945 30.300 -0.010 0.000 0.861 71 R HN 0.612 nan 8.270 nan 0.000 0.440 72 N N 0.138 118.777 118.700 -0.102 0.000 2.084 72 N HA -0.189 4.551 4.740 0.000 0.000 0.190 72 N C 1.432 176.995 175.510 0.090 0.000 1.030 72 N CA 1.715 54.724 53.050 -0.069 0.000 0.849 72 N CB -0.351 38.051 38.487 -0.140 0.000 1.012 72 N HN 0.110 nan 8.380 nan 0.000 0.423 73 F N 1.226 121.150 119.950 -0.044 0.000 2.095 73 F HA -0.016 4.511 4.527 0.000 0.000 0.298 73 F C 2.387 178.159 175.800 -0.046 0.000 1.104 73 F CA 0.981 58.956 58.000 -0.041 0.000 1.232 73 F CB -0.896 38.089 39.000 -0.024 0.000 0.987 73 F HN 0.128 nan 8.300 nan 0.000 0.475 74 R N -0.280 120.318 120.500 0.163 0.000 2.096 74 R HA -0.137 4.203 4.340 0.000 0.000 0.235 74 R C 2.318 178.635 176.300 0.028 0.000 1.127 74 R CA 1.279 57.421 56.100 0.071 0.000 0.968 74 R CB -0.417 29.913 30.300 0.051 0.000 0.861 74 R HN 0.210 nan 8.270 nan 0.000 0.440 75 R N 0.725 121.230 120.500 0.008 0.000 2.092 75 R HA -0.066 4.274 4.340 0.000 0.000 0.231 75 R C 2.145 178.412 176.300 -0.055 0.000 1.119 75 R CA 1.378 57.452 56.100 -0.042 0.000 0.970 75 R CB -0.160 30.079 30.300 -0.102 0.000 0.864 75 R HN 0.214 nan 8.270 nan 0.000 0.440 76 A N 0.555 123.358 122.820 -0.028 0.000 1.969 76 A HA -0.040 4.280 4.320 0.000 0.000 0.218 76 A C 2.279 179.835 177.584 -0.047 0.000 1.169 76 A CA 1.383 53.395 52.037 -0.043 0.000 0.635 76 A CB -0.593 18.407 19.000 -0.002 0.000 0.810 76 A HN 0.507 nan 8.150 nan 0.000 0.445 77 A N 0.229 123.033 122.820 -0.026 0.000 1.978 77 A HA -0.201 4.119 4.320 0.000 0.000 0.220 77 A C 1.823 179.388 177.584 -0.031 0.000 1.170 77 A CA 1.629 53.644 52.037 -0.037 0.000 0.636 77 A CB -0.498 18.485 19.000 -0.027 0.000 0.810 77 A HN 0.669 nan 8.150 nan 0.000 0.448 78 E N -0.293 119.893 120.200 -0.023 0.000 2.274 78 E HA -0.046 4.304 4.350 0.000 0.000 0.194 78 E C 1.423 178.001 176.600 -0.037 0.000 0.996 78 E CA 0.704 57.102 56.400 -0.004 0.000 0.840 78 E CB -0.193 29.512 29.700 0.008 0.000 0.772 78 E HN 0.676 nan 8.360 nan 0.000 0.491 79 L N 0.429 121.602 121.223 -0.084 0.000 2.509 79 L HA 0.065 4.405 4.340 0.000 0.000 0.222 79 L C 2.109 178.879 176.870 -0.166 0.000 1.123 79 L CA -0.017 54.732 54.840 -0.151 0.000 0.856 79 L CB -0.168 41.803 42.059 -0.146 0.000 0.985 79 L HN 0.108 nan 8.230 nan 0.000 0.456 80 I N 1.111 121.616 120.570 -0.107 0.000 2.118 80 I HA -0.351 3.819 4.170 0.000 0.000 0.241 80 I C 2.715 178.770 176.117 -0.102 0.000 1.070 80 I CA 1.733 62.977 61.300 -0.093 0.000 1.327 80 I CB -0.352 37.612 38.000 -0.060 0.000 1.034 80 I HN 0.271 nan 8.210 nan 0.000 0.405 81 A N 0.481 123.256 122.820 -0.075 0.000 2.119 81 A HA 0.075 4.395 4.320 0.000 0.000 0.217 81 A C 1.230 178.677 177.584 -0.228 0.000 1.153 81 A CA 0.341 52.357 52.037 -0.034 0.000 0.692 81 A CB -0.686 18.395 19.000 0.135 0.000 0.799 81 A HN 0.335 nan 8.150 nan 0.000 0.458 82 I N 1.184 121.429 120.570 -0.540 0.000 2.556 82 I HA 0.124 4.294 4.170 0.000 0.000 0.284 82 I C -2.235 173.586 176.117 -0.494 0.000 1.114 82 I CA -1.907 58.769 61.300 -1.039 0.000 1.418 82 I CB 0.711 38.043 38.000 -1.113 0.000 1.394 82 I HN 0.022 nan 8.210 nan 0.000 0.552 83 P HA -0.020 nan 4.420 nan 0.000 0.266 83 P C 0.022 177.245 177.300 -0.129 0.000 1.193 83 P CA 0.020 63.037 63.100 -0.139 0.000 0.770 83 P CB 0.528 32.209 31.700 -0.031 0.000 0.836 84 D N 1.877 122.230 120.400 -0.079 0.000 2.133 84 D HA -0.179 4.461 4.640 0.000 0.000 0.195 84 D C 1.437 177.714 176.300 -0.039 0.000 0.997 84 D CA 1.631 55.593 54.000 -0.062 0.000 0.840 84 D CB -0.170 40.606 40.800 -0.040 0.000 0.947 84 D HN 0.509 nan 8.370 nan 0.000 0.452 85 E N 0.062 120.250 120.200 -0.021 0.000 2.110 85 E HA -0.149 4.201 4.350 0.000 0.000 0.193 85 E C 2.021 178.624 176.600 0.004 0.000 0.988 85 E CA 0.810 57.212 56.400 0.003 0.000 0.804 85 E CB -0.085 29.625 29.700 0.017 0.000 0.745 85 E HN 0.022 nan 8.360 nan 0.000 0.458 86 R N 0.645 121.133 120.500 -0.020 0.000 2.090 86 R HA 0.001 4.341 4.340 0.000 0.000 0.228 86 R C 1.895 178.169 176.300 -0.044 0.000 1.110 86 R CA 0.905 56.993 56.100 -0.020 0.000 0.973 86 R CB -0.406 29.869 30.300 -0.043 0.000 0.869 86 R HN 0.129 nan 8.270 nan 0.000 0.440 87 I N 0.610 121.129 120.570 -0.086 0.000 2.226 87 I HA -0.253 3.917 4.170 0.000 0.000 0.245 87 I C 2.114 178.248 176.117 0.028 0.000 1.100 87 I CA 1.300 62.560 61.300 -0.066 0.000 1.374 87 I CB -0.929 37.011 38.000 -0.100 0.000 1.057 87 I HN 0.223 nan 8.210 nan 0.000 0.413 88 L N 0.459 121.706 121.223 0.039 0.000 2.046 88 L HA -0.183 4.157 4.340 0.000 0.000 0.208 88 L C 2.751 179.697 176.870 0.127 0.000 1.077 88 L CA 1.360 56.267 54.840 0.112 0.000 0.747 88 L CB -0.605 41.499 42.059 0.076 0.000 0.896 88 L HN 0.188 nan 8.230 nan 0.000 0.432 89 A N 0.059 122.921 122.820 0.070 0.000 1.930 89 A HA -0.140 4.180 4.320 0.000 0.000 0.217 89 A C 2.192 179.808 177.584 0.053 0.000 1.175 89 A CA 1.302 53.371 52.037 0.054 0.000 0.627 89 A CB -0.549 18.478 19.000 0.046 0.000 0.815 89 A HN 0.344 nan 8.150 nan 0.000 0.443 90 I N -1.734 118.875 120.570 0.065 0.000 2.252 90 I HA -0.231 3.939 4.170 0.000 0.000 0.245 90 I C 2.478 178.657 176.117 0.104 0.000 1.102 90 I CA 1.586 62.928 61.300 0.070 0.000 1.385 90 I CB -0.428 37.606 38.000 0.056 0.000 1.064 90 I HN 0.555 nan 8.210 nan 0.000 0.414 91 Y N 2.419 122.732 120.300 0.022 0.000 2.097 91 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 91 Y C 2.382 178.312 175.900 0.051 0.000 1.152 91 Y CA 1.654 59.777 58.100 0.038 0.000 1.136 91 Y CB -0.743 37.728 38.460 0.019 0.000 0.975 91 Y HN 0.167 nan 8.280 nan 0.000 0.498 92 N N 0.569 119.104 118.700 -0.275 0.000 2.149 92 N HA -0.168 4.572 4.740 0.000 0.000 0.188 92 N C 1.932 177.330 175.510 -0.187 0.000 1.019 92 N CA 1.422 54.264 53.050 -0.347 0.000 0.857 92 N CB -0.558 37.856 38.487 -0.122 0.000 0.997 92 N HN 0.551 nan 8.380 nan 0.000 0.426 93 A N 0.399 123.175 122.820 -0.073 0.000 2.067 93 A HA -0.048 4.272 4.320 0.000 0.000 0.219 93 A C 1.993 179.584 177.584 0.011 0.000 1.158 93 A CA 0.768 52.797 52.037 -0.014 0.000 0.661 93 A CB -0.210 18.799 19.000 0.015 0.000 0.801 93 A HN 0.102 nan 8.150 nan 0.000 0.452 94 L N -0.435 120.784 121.223 -0.007 0.000 2.418 94 L HA 0.137 4.477 4.340 0.000 0.000 0.218 94 L C 1.205 178.145 176.870 0.116 0.000 1.125 94 L CA 0.674 55.574 54.840 0.100 0.000 0.835 94 L CB -0.652 41.487 42.059 0.133 0.000 0.953 94 L HN 0.290 nan 8.230 nan 0.000 0.454 95 R N 1.244 121.677 120.500 -0.112 0.000 2.643 95 R HA 0.140 4.480 4.340 0.000 0.000 0.270 95 R C -2.013 174.185 176.300 -0.170 0.000 1.061 95 R CA -1.682 54.316 56.100 -0.171 0.000 1.107 95 R CB -0.457 29.686 30.300 -0.262 0.000 0.999 95 R HN -0.009 nan 8.270 nan 0.000 0.460 96 P HA -0.175 nan 4.420 nan 0.000 0.261 96 P C -0.467 176.575 177.300 -0.430 0.000 1.165 96 P CA 0.637 63.342 63.100 -0.659 0.000 0.759 96 P CB 0.141 31.371 31.700 -0.784 0.000 0.772 97 F N -0.104 119.807 119.950 -0.065 0.000 2.973 97 F HA -0.251 4.276 4.527 0.000 0.000 0.299 97 F C 1.578 177.380 175.800 0.004 0.000 0.737 97 F CA 1.025 59.015 58.000 -0.017 0.000 1.151 97 F CB -2.144 36.841 39.000 -0.024 0.000 1.440 97 F HN 0.337 nan 8.300 nan 0.000 0.367 98 R N 0.258 120.820 120.500 0.104 0.000 2.066 98 R HA 0.204 4.544 4.340 0.000 0.000 0.224 98 R C 0.790 177.138 176.300 0.080 0.000 1.122 98 R CA 1.469 57.615 56.100 0.077 0.000 0.974 98 R CB -0.010 30.305 30.300 0.025 0.000 0.871 98 R HN 0.276 nan 8.270 nan 0.000 0.435 99 S N -0.665 115.091 115.700 0.093 0.000 2.621 99 S HA 0.473 4.943 4.470 0.000 0.000 0.302 99 S C -0.435 174.218 174.600 0.088 0.000 1.093 99 S CA -0.842 57.405 58.200 0.078 0.000 1.017 99 S CB 1.960 65.194 63.200 0.056 0.000 1.077 99 S HN 0.321 nan 8.310 nan 0.000 0.517 100 S N 0.434 116.170 115.700 0.060 0.000 2.693 100 S HA 0.301 4.771 4.470 0.000 0.000 0.276 100 S C 0.986 175.606 174.600 0.033 0.000 1.192 100 S CA -0.620 57.612 58.200 0.053 0.000 0.994 100 S CB 0.885 64.108 63.200 0.038 0.000 1.012 100 S HN 0.800 nan 8.310 nan 0.000 0.550 101 Q N 0.714 120.527 119.800 0.023 0.000 2.061 101 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 101 Q C 2.210 178.205 176.000 -0.008 0.000 0.984 101 Q CA 1.743 57.544 55.803 -0.003 0.000 0.846 101 Q CB -0.833 27.901 28.738 -0.007 0.000 0.902 101 Q HN 0.936 nan 8.270 nan 0.000 0.421 102 A N 0.837 123.658 122.820 0.002 0.000 1.908 102 A HA -0.266 4.054 4.320 0.000 0.000 0.218 102 A C 1.804 179.391 177.584 0.006 0.000 1.181 102 A CA 1.846 53.885 52.037 0.003 0.000 0.627 102 A CB -0.654 18.351 19.000 0.008 0.000 0.818 102 A HN 0.590 nan 8.150 nan 0.000 0.445 103 E N -0.174 120.033 120.200 0.011 0.000 2.077 103 E HA -0.165 4.185 4.350 0.000 0.000 0.193 103 E C 1.967 178.571 176.600 0.006 0.000 0.989 103 E CA 1.225 57.634 56.400 0.015 0.000 0.800 103 E CB -0.334 29.380 29.700 0.023 0.000 0.746 103 E HN 0.631 nan 8.360 nan 0.000 0.452 104 L N 0.380 121.595 121.223 -0.014 0.000 2.083 104 L HA -0.202 4.138 4.340 0.000 0.000 0.209 104 L C 2.311 179.162 176.870 -0.032 0.000 1.083 104 L CA 0.481 55.294 54.840 -0.045 0.000 0.752 104 L CB -0.257 41.732 42.059 -0.117 0.000 0.899 104 L HN 0.176 nan 8.230 nan 0.000 0.433 105 L N -0.196 121.013 121.223 -0.023 0.000 2.093 105 L HA -0.100 4.240 4.340 0.000 0.000 0.208 105 L C 2.778 179.658 176.870 0.017 0.000 1.085 105 L CA 1.916 56.751 54.840 -0.007 0.000 0.755 105 L CB -1.342 40.713 42.059 -0.006 0.000 0.904 105 L HN 0.144 nan 8.230 nan 0.000 0.435 106 A N -0.442 122.390 122.820 0.020 0.000 1.902 106 A HA -0.187 4.133 4.320 0.000 0.000 0.217 106 A C 2.328 179.941 177.584 0.049 0.000 1.181 106 A CA 1.712 53.768 52.037 0.033 0.000 0.623 106 A CB -0.680 18.336 19.000 0.027 0.000 0.818 106 A HN 0.375 nan 8.150 nan 0.000 0.443 107 I N -0.317 120.281 120.570 0.046 0.000 2.226 107 I HA -0.284 3.886 4.170 0.000 0.000 0.245 107 I C 2.967 179.130 176.117 0.078 0.000 1.100 107 I CA 1.015 62.356 61.300 0.068 0.000 1.374 107 I CB -0.377 37.655 38.000 0.053 0.000 1.057 107 I HN 0.372 nan 8.210 nan 0.000 0.413 108 A N 0.571 123.421 122.820 0.050 0.000 1.902 108 A HA -0.241 4.079 4.320 0.000 0.000 0.217 108 A C 1.964 179.580 177.584 0.053 0.000 1.181 108 A CA 2.004 54.068 52.037 0.045 0.000 0.623 108 A CB -0.566 18.445 19.000 0.019 0.000 0.818 108 A HN 0.356 nan 8.150 nan 0.000 0.443 109 D N -0.625 119.824 120.400 0.082 0.000 2.104 109 D HA -0.180 4.460 4.640 0.000 0.000 0.194 109 D C 1.901 178.290 176.300 0.148 0.000 0.994 109 D CA 1.562 55.659 54.000 0.162 0.000 0.830 109 D CB -0.376 40.509 40.800 0.142 0.000 0.959 109 D HN 0.754 nan 8.370 nan 0.000 0.452 110 E N 0.532 120.792 120.200 0.100 0.000 2.051 110 E HA -0.153 4.197 4.350 0.000 0.000 0.192 110 E C 2.426 179.100 176.600 0.124 0.000 0.991 110 E CA 0.537 56.981 56.400 0.074 0.000 0.799 110 E CB -0.111 29.674 29.700 0.141 0.000 0.748 110 E HN 0.196 nan 8.360 nan 0.000 0.449 111 L N 0.757 122.102 121.223 0.205 0.000 2.012 111 L HA -0.218 4.122 4.340 0.000 0.000 0.210 111 L C 2.832 179.750 176.870 0.081 0.000 1.073 111 L CA 1.895 56.879 54.840 0.240 0.000 0.748 111 L CB -0.496 41.647 42.059 0.141 0.000 0.891 111 L HN 0.309 nan 8.230 nan 0.000 0.431 112 E N -0.414 119.743 120.200 -0.071 0.000 2.028 112 E HA -0.223 4.127 4.350 0.000 0.000 0.191 112 E C 2.022 178.390 176.600 -0.386 0.000 0.988 112 E CA 1.601 57.840 56.400 -0.268 0.000 0.799 112 E CB 0.012 29.407 29.700 -0.508 0.000 0.755 112 E HN 0.610 nan 8.360 nan 0.000 0.447 113 H N -1.366 117.639 119.070 -0.110 0.000 2.497 113 H HA 0.139 4.695 4.556 0.000 0.000 0.282 113 H C 1.770 176.834 175.328 -0.439 0.000 1.003 113 H CA 1.305 57.227 56.048 -0.209 0.000 1.307 113 H CB 0.441 30.133 29.762 -0.118 0.000 1.437 113 H HN 0.071 nan 8.280 nan 0.000 0.544 114 T N -0.976 113.362 114.554 -0.361 0.000 2.983 114 T HA -0.050 4.300 4.350 0.000 0.000 0.250 114 T C 0.979 175.202 174.700 -0.794 0.000 1.037 114 T CA 0.679 62.400 62.100 -0.632 0.000 1.142 114 T CB -0.057 68.348 68.868 -0.771 0.000 0.876 114 T HN 0.440 nan 8.240 nan 0.000 0.455 115 W N 0.298 121.458 121.300 -0.233 0.000 3.211 115 W HA 0.293 4.953 4.660 0.000 0.000 0.292 115 W C 0.510 176.987 176.519 -0.071 0.000 1.268 115 W CA -0.501 56.770 57.345 -0.123 0.000 1.702 115 W CB -0.118 29.312 29.460 -0.049 0.000 1.092 115 W HN 0.444 nan 8.180 nan 0.000 0.643 116 H N -0.932 118.215 119.070 0.129 0.000 2.921 116 H HA -0.199 4.357 4.556 0.000 0.000 0.281 116 H C 0.762 176.129 175.328 0.066 0.000 1.165 116 H CA 0.476 56.560 56.048 0.060 0.000 1.151 116 H CB -1.618 28.177 29.762 0.054 0.000 1.311 116 H HN 0.166 nan 8.280 nan 0.000 0.361 117 A N 0.953 123.868 122.820 0.159 0.000 3.056 117 A HA 0.241 4.561 4.320 0.000 0.000 0.274 117 A C 1.699 179.317 177.584 0.056 0.000 1.661 117 A CA 0.610 52.710 52.037 0.105 0.000 1.363 117 A CB -0.126 18.932 19.000 0.097 0.000 1.139 117 A HN 0.484 nan 8.150 nan 0.000 0.598 118 T N 0.520 115.101 114.554 0.045 0.000 2.720 118 T HA -0.159 4.191 4.350 0.000 0.000 0.268 118 T C 1.752 176.469 174.700 0.028 0.000 1.037 118 T CA 2.576 64.685 62.100 0.015 0.000 1.144 118 T CB -0.271 68.609 68.868 0.019 0.000 0.864 118 T HN 0.271 nan 8.240 nan 0.000 0.444 119 V N 2.310 122.246 119.914 0.036 0.000 2.358 119 V HA -0.114 4.006 4.120 0.000 0.000 0.246 119 V C 2.665 178.808 176.094 0.081 0.000 1.047 119 V CA 1.857 64.186 62.300 0.049 0.000 1.035 119 V CB -0.631 31.210 31.823 0.029 0.000 0.658 119 V HN 0.554 nan 8.190 nan 0.000 0.452 120 N N 0.408 119.139 118.700 0.053 0.000 2.244 120 N HA -0.105 4.635 4.740 0.000 0.000 0.183 120 N C 1.913 177.508 175.510 0.141 0.000 1.016 120 N CA 1.481 54.579 53.050 0.079 0.000 0.866 120 N CB -0.126 38.365 38.487 0.008 0.000 0.980 120 N HN 0.512 nan 8.380 nan 0.000 0.430 121 A N 1.346 124.215 122.820 0.081 0.000 1.873 121 A HA 0.028 4.348 4.320 0.000 0.000 0.215 121 A C 2.421 180.038 177.584 0.056 0.000 1.186 121 A CA 1.731 53.801 52.037 0.054 0.000 0.616 121 A CB -0.724 18.273 19.000 -0.005 0.000 0.823 121 A HN 0.301 nan 8.150 nan 0.000 0.442 122 A N -1.191 121.666 122.820 0.062 0.000 1.902 122 A HA -0.060 4.260 4.320 0.000 0.000 0.217 122 A C 2.053 179.676 177.584 0.065 0.000 1.181 122 A CA 1.625 53.691 52.037 0.049 0.000 0.623 122 A CB -0.755 18.277 19.000 0.052 0.000 0.818 122 A HN 0.664 nan 8.150 nan 0.000 0.443 123 F N 0.740 120.675 119.950 -0.026 0.000 2.069 123 F HA -0.193 4.334 4.527 0.000 0.000 0.298 123 F C 2.259 178.024 175.800 -0.058 0.000 1.113 123 F CA 2.227 60.209 58.000 -0.031 0.000 1.214 123 F CB -0.326 38.664 39.000 -0.018 0.000 0.978 123 F HN 0.032 nan 8.300 nan 0.000 0.474 124 V N 0.167 120.129 119.914 0.079 0.000 2.427 124 V HA -0.256 3.864 4.120 0.000 0.000 0.248 124 V C 2.463 178.457 176.094 -0.167 0.000 1.051 124 V CA 2.041 64.299 62.300 -0.069 0.000 1.048 124 V CB -0.682 31.163 31.823 0.037 0.000 0.666 124 V HN 0.207 nan 8.190 nan 0.000 0.456 125 R N 0.247 120.690 120.500 -0.095 0.000 2.091 125 R HA -0.191 4.149 4.340 0.000 0.000 0.238 125 R C 2.360 178.569 176.300 -0.152 0.000 1.136 125 R CA 1.939 57.981 56.100 -0.097 0.000 0.959 125 R CB -0.406 29.866 30.300 -0.047 0.000 0.856 125 R HN 0.676 nan 8.270 nan 0.000 0.437 126 E N -0.386 119.704 120.200 -0.183 0.000 2.077 126 E HA -0.205 4.145 4.350 0.000 0.000 0.193 126 E C 1.711 178.135 176.600 -0.294 0.000 0.989 126 E CA 1.643 57.915 56.400 -0.213 0.000 0.800 126 E CB -0.072 29.487 29.700 -0.235 0.000 0.746 126 E HN 0.425 nan 8.360 nan 0.000 0.452 127 S N 0.386 115.812 115.700 -0.457 0.000 2.382 127 S HA -0.127 4.343 4.470 0.000 0.000 0.228 127 S C 2.191 176.400 174.600 -0.652 0.000 1.027 127 S CA 1.082 58.901 58.200 -0.636 0.000 0.991 127 S CB -0.341 62.348 63.200 -0.852 0.000 0.823 127 S HN 0.388 nan 8.310 nan 0.000 0.469 128 A N 1.779 124.338 122.820 -0.434 0.000 1.883 128 A HA -0.144 4.176 4.320 0.000 0.000 0.217 128 A C 2.241 179.740 177.584 -0.141 0.000 1.186 128 A CA 1.754 53.627 52.037 -0.274 0.000 0.624 128 A CB -1.042 17.857 19.000 -0.168 0.000 0.822 128 A HN 0.737 nan 8.150 nan 0.000 0.444 129 E N -0.266 119.860 120.200 -0.123 0.000 2.031 129 E HA -0.147 4.203 4.350 0.000 0.000 0.193 129 E C 1.966 178.545 176.600 -0.034 0.000 0.994 129 E CA 1.617 57.976 56.400 -0.069 0.000 0.800 129 E CB -0.170 29.490 29.700 -0.066 0.000 0.752 129 E HN 0.311 nan 8.360 nan 0.000 0.447 130 V N 0.691 120.587 119.914 -0.030 0.000 2.287 130 V HA -0.276 3.844 4.120 0.000 0.000 0.248 130 V C 2.240 178.426 176.094 0.154 0.000 1.053 130 V CA 1.914 64.244 62.300 0.050 0.000 1.027 130 V CB -0.796 31.065 31.823 0.063 0.000 0.646 130 V HN 0.362 nan 8.190 nan 0.000 0.447 131 Y N 0.309 120.545 120.300 -0.107 0.000 2.224 131 Y HA -0.203 4.347 4.550 0.000 0.000 0.289 131 Y C 2.721 178.550 175.900 -0.118 0.000 1.146 131 Y CA 1.356 59.391 58.100 -0.109 0.000 1.182 131 Y CB -0.873 37.521 38.460 -0.110 0.000 0.983 131 Y HN 0.299 nan 8.280 nan 0.000 0.524 132 Q N 0.721 120.547 119.800 0.043 0.000 2.046 132 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 132 Q C 1.801 177.670 176.000 -0.219 0.000 0.975 132 Q CA 1.730 57.483 55.803 -0.084 0.000 0.836 132 Q CB -0.137 28.565 28.738 -0.059 0.000 0.896 132 Q HN 0.587 nan 8.270 nan 0.000 0.428 133 Q N -0.498 119.234 119.800 -0.114 0.000 2.123 133 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 133 Q C 1.602 177.576 176.000 -0.043 0.000 0.966 133 Q CA 0.769 56.515 55.803 -0.095 0.000 0.845 133 Q CB 0.167 28.894 28.738 -0.018 0.000 0.907 133 Q HN 0.157 nan 8.270 nan 0.000 0.439 134 R N 0.142 120.646 120.500 0.005 0.000 2.359 134 R HA 0.079 4.419 4.340 0.000 0.000 0.231 134 R C -0.633 175.797 176.300 0.216 0.000 0.913 134 R CA 0.049 56.225 56.100 0.127 0.000 1.075 134 R CB -0.296 30.029 30.300 0.041 0.000 1.087 134 R HN 0.360 nan 8.270 nan 0.000 0.515 135 H N -0.171 118.918 119.070 0.032 0.000 2.750 135 H HA -0.102 4.454 4.556 0.000 0.000 0.327 135 H C 0.465 175.840 175.328 0.079 0.000 1.199 135 H CA 0.553 56.648 56.048 0.077 0.000 1.149 135 H CB -0.998 28.822 29.762 0.097 0.000 1.543 135 H HN -0.020 nan 8.280 nan 0.000 0.427 136 K N 0.156 120.526 120.400 -0.050 0.000 2.402 136 K HA 0.283 4.603 4.320 0.000 0.000 0.204 136 K C 0.633 177.081 176.600 -0.252 0.000 1.056 136 K CA -0.036 55.975 56.287 -0.460 0.000 1.069 136 K CB 0.942 32.898 32.500 -0.906 0.000 0.888 136 K HN 0.358 nan 8.250 nan 0.000 0.546 137 L N 1.463 122.737 121.223 0.084 0.000 2.453 137 L HA 0.273 4.613 4.340 0.000 0.000 0.261 137 L C 1.007 178.030 176.870 0.256 0.000 1.179 137 L CA -0.641 54.300 54.840 0.170 0.000 0.813 137 L CB 0.361 42.497 42.059 0.129 0.000 1.110 137 L HN 0.014 nan 8.230 nan 0.000 0.466 138 R N 2.049 122.673 120.500 0.207 0.000 2.537 138 R HA -0.044 4.296 4.340 0.000 0.000 0.281 138 R C -0.379 176.013 176.300 0.154 0.000 0.988 138 R CA -0.341 55.881 56.100 0.203 0.000 1.077 138 R CB 0.377 30.750 30.300 0.122 0.000 0.932 138 R HN 0.325 nan 8.270 nan 0.000 0.409 139 K N 3.160 123.624 120.400 0.107 0.000 2.430 139 K HA 0.043 4.363 4.320 0.000 0.000 0.280 139 K C 0.077 176.696 176.600 0.033 0.000 1.063 139 K CA 1.115 57.425 56.287 0.037 0.000 1.071 139 K CB 0.383 32.840 32.500 -0.071 0.000 0.899 139 K HN 0.909 nan 8.250 nan 0.000 0.473 140 G N 2.061 110.888 108.800 0.044 0.000 3.017 140 G HA2 -0.196 3.764 3.960 0.000 0.000 0.680 140 G HA3 -0.196 3.764 3.960 0.000 0.000 0.680 140 G C 0.099 175.023 174.900 0.039 0.000 1.179 140 G CA -0.117 45.003 45.100 0.033 0.000 1.142 140 G HN 0.575 nan 8.290 nan 0.000 0.489 141 S N 0.000 115.722 115.700 0.037 0.000 2.498 141 S HA 0.000 4.470 4.470 0.000 0.000 0.327 141 S CA 0.000 58.219 58.200 0.032 0.000 1.107 141 S CB 0.000 63.214 63.200 0.023 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517