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 1k9m_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 E N 1.102 121.266 120.200 -0.059 0.000 2.354 2 E HA 0.480 4.830 4.350 0.000 0.000 0.269 2 E C -0.333 176.232 176.600 -0.060 0.000 1.036 2 E CA -0.238 56.125 56.400 -0.063 0.000 0.876 2 E CB 1.367 31.012 29.700 -0.091 0.000 1.009 2 E HN 0.581 nan 8.360 nan 0.000 0.416 3 A N 4.073 126.871 122.820 -0.038 0.000 2.567 3 A HA -0.078 4.242 4.320 0.000 0.000 0.240 3 A C 1.053 178.613 177.584 -0.039 0.000 1.053 3 A CA 0.208 52.229 52.037 -0.027 0.000 0.755 3 A CB 0.117 19.107 19.000 -0.016 0.000 0.978 3 A HN 0.821 nan 8.150 nan 0.000 0.507 4 L N 2.566 123.771 121.223 -0.030 0.000 2.201 4 L HA 0.008 4.348 4.340 0.000 0.000 0.212 4 L C 1.901 178.761 176.870 -0.016 0.000 1.105 4 L CA 1.207 56.029 54.840 -0.030 0.000 0.775 4 L CB -0.360 41.695 42.059 -0.007 0.000 0.913 4 L HN 1.228 nan 8.230 nan 0.000 0.440 5 G N 0.099 108.894 108.800 -0.008 0.000 2.182 5 G HA2 -0.082 3.878 3.960 0.000 0.000 0.248 5 G HA3 -0.082 3.878 3.960 0.000 0.000 0.248 5 G C 0.027 174.931 174.900 0.008 0.000 1.042 5 G CA 0.196 45.294 45.100 -0.002 0.000 0.775 5 G HN 0.743 nan 8.290 nan 0.000 0.501 6 A N -0.867 121.960 122.820 0.012 0.000 2.585 6 A HA 0.591 4.910 4.320 0.000 0.000 0.299 6 A C -0.985 176.613 177.584 0.023 0.000 1.047 6 A CA -0.338 51.711 52.037 0.021 0.000 0.723 6 A CB 0.930 19.950 19.000 0.032 0.000 1.275 6 A HN 0.194 nan 8.150 nan 0.000 0.408 7 D N 1.084 121.499 120.400 0.025 0.000 2.225 7 D HA 0.506 5.146 4.640 0.000 0.000 0.248 7 D C -0.608 175.711 176.300 0.032 0.000 1.096 7 D CA 0.285 54.301 54.000 0.026 0.000 0.863 7 D CB 1.885 42.698 40.800 0.022 0.000 1.156 7 D HN 0.279 nan 8.370 nan 0.000 0.450 8 V N 2.089 122.022 119.914 0.032 0.000 2.680 8 V HA 0.285 4.405 4.120 0.000 0.000 0.309 8 V C 0.322 176.433 176.094 0.029 0.000 1.052 8 V CA -0.686 61.635 62.300 0.035 0.000 0.908 8 V CB 2.138 33.982 31.823 0.035 0.000 1.001 8 V HN 0.474 nan 8.190 nan 0.000 0.431 9 T N 3.834 118.405 114.554 0.028 0.000 2.929 9 T HA 0.287 4.637 4.350 0.000 0.000 0.331 9 T C -0.088 174.621 174.700 0.015 0.000 1.120 9 T CA -0.330 61.782 62.100 0.022 0.000 0.973 9 T CB 0.479 69.361 68.868 0.023 0.000 1.036 9 T HN 0.690 nan 8.240 nan 0.000 0.502 10 Q N 1.505 121.307 119.800 0.002 0.000 2.398 10 Q HA 0.224 4.564 4.340 0.000 0.000 0.329 10 Q C 1.350 177.345 176.000 -0.009 0.000 1.079 10 Q CA 0.515 56.308 55.803 -0.017 0.000 1.041 10 Q CB 0.228 28.934 28.738 -0.052 0.000 1.084 10 Q HN 0.819 nan 8.270 nan 0.000 0.386 11 G N 2.680 111.477 108.800 -0.006 0.000 3.159 11 G HA2 0.318 4.278 3.960 0.000 0.000 0.232 11 G HA3 0.318 4.278 3.960 0.000 0.000 0.232 11 G C -0.209 174.688 174.900 -0.004 0.000 1.116 11 G CA -0.141 44.961 45.100 0.003 0.000 0.767 11 G HN 0.398 nan 8.290 nan 0.000 0.547 12 L N -0.027 121.184 121.223 -0.020 0.000 2.354 12 L HA 0.656 4.996 4.340 0.000 0.000 0.264 12 L C -0.663 176.189 176.870 -0.030 0.000 1.008 12 L CA -0.972 53.855 54.840 -0.022 0.000 0.819 12 L CB 2.410 44.450 42.059 -0.032 0.000 1.339 12 L HN -0.035 nan 8.230 nan 0.000 0.420 13 E N 0.563 120.756 120.200 -0.012 0.000 2.336 13 E HA 0.289 4.639 4.350 0.000 0.000 0.267 13 E C -1.299 175.290 176.600 -0.018 0.000 0.906 13 E CA -1.119 55.281 56.400 -0.000 0.000 0.781 13 E CB 2.995 32.733 29.700 0.063 0.000 1.261 13 E HN 0.354 nan 8.360 nan 0.000 0.436 14 K N 0.245 120.630 120.400 -0.025 0.000 2.511 14 K HA 0.019 4.339 4.320 0.000 0.000 0.280 14 K C 0.691 177.263 176.600 -0.046 0.000 1.008 14 K CA 1.474 57.739 56.287 -0.036 0.000 1.050 14 K CB -0.074 32.404 32.500 -0.037 0.000 0.889 14 K HN 0.769 nan 8.250 nan 0.000 0.484 15 G N 2.201 110.979 108.800 -0.038 0.000 2.194 15 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 15 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 15 G C -0.214 174.672 174.900 -0.023 0.000 0.987 15 G CA 0.157 45.236 45.100 -0.036 0.000 0.635 15 G HN 0.621 nan 8.290 nan 0.000 0.520 16 S N 0.838 116.527 115.700 -0.019 0.000 2.548 16 S HA 0.582 5.052 4.470 0.000 0.000 0.277 16 S C 0.516 175.107 174.600 -0.016 0.000 1.315 16 S CA -0.225 57.967 58.200 -0.012 0.000 1.050 16 S CB 1.097 64.290 63.200 -0.012 0.000 0.918 16 S HN 0.411 nan 8.310 nan 0.000 0.497 17 L N 5.133 126.349 121.223 -0.012 0.000 2.265 17 L HA 0.566 4.906 4.340 0.000 0.000 0.288 17 L C 0.167 177.028 176.870 -0.015 0.000 1.058 17 L CA -0.367 54.465 54.840 -0.013 0.000 0.809 17 L CB 0.137 42.190 42.059 -0.010 0.000 1.179 17 L HN 0.628 nan 8.230 nan 0.000 0.429 18 I N -1.067 119.491 120.570 -0.020 0.000 3.206 18 I HA 0.610 4.780 4.170 0.000 0.000 0.313 18 I C -0.148 175.955 176.117 -0.025 0.000 1.103 18 I CA -0.748 60.538 61.300 -0.023 0.000 0.985 18 I CB 2.214 40.194 38.000 -0.032 0.000 1.240 18 I HN 0.233 nan 8.210 nan 0.000 0.464 19 T N 1.350 115.888 114.554 -0.027 0.000 2.889 19 T HA 0.171 4.521 4.350 0.000 0.000 0.291 19 T C -0.460 174.219 174.700 -0.034 0.000 0.995 19 T CA -0.198 61.886 62.100 -0.026 0.000 1.092 19 T CB 0.867 69.723 68.868 -0.021 0.000 0.954 19 T HN 0.638 nan 8.240 nan 0.000 0.506 20 C N 4.129 123.411 119.300 -0.030 0.000 2.168 20 C HA 0.607 5.067 4.460 0.000 0.000 0.333 20 C C 1.237 176.207 174.990 -0.033 0.000 1.106 20 C CA -0.922 58.075 59.018 -0.035 0.000 1.574 20 C CB -2.176 25.545 27.740 -0.031 0.000 2.055 20 C HN 0.962 nan 8.230 nan 0.000 0.473 21 A N 5.074 127.870 122.820 -0.040 0.000 3.029 21 A HA 0.441 4.761 4.320 0.000 0.000 0.251 21 A C 0.142 177.707 177.584 -0.031 0.000 1.749 21 A CA 0.162 52.178 52.037 -0.034 0.000 1.386 21 A CB -0.615 18.359 19.000 -0.043 0.000 1.043 21 A HN 0.988 nan 8.150 nan 0.000 0.638 22 D N -1.627 118.757 120.400 -0.026 0.000 2.713 22 D HA 0.108 4.748 4.640 0.000 0.000 0.306 22 D C -0.436 175.853 176.300 -0.019 0.000 1.299 22 D CA -0.538 53.448 54.000 -0.023 0.000 0.823 22 D CB 0.053 40.834 40.800 -0.031 0.000 1.353 22 D HN 0.002 nan 8.370 nan 0.000 0.447 23 N N -0.836 117.854 118.700 -0.016 0.000 2.453 23 N HA 0.039 4.779 4.740 0.000 0.000 0.270 23 N C 0.622 176.123 175.510 -0.015 0.000 1.195 23 N CA 0.104 53.146 53.050 -0.013 0.000 0.902 23 N CB -0.041 38.440 38.487 -0.010 0.000 1.186 23 N HN 0.525 nan 8.380 nan 0.000 0.510 24 T N -4.093 110.450 114.554 -0.019 0.000 2.995 24 T HA 0.188 4.538 4.350 0.000 0.000 0.269 24 T C 1.477 176.167 174.700 -0.016 0.000 1.091 24 T CA 1.162 63.251 62.100 -0.019 0.000 1.128 24 T CB -0.220 68.634 68.868 -0.024 0.000 0.891 24 T HN 0.418 nan 8.240 nan 0.000 0.492 25 G N 0.686 109.477 108.800 -0.015 0.000 2.192 25 G HA2 0.129 4.089 3.960 0.000 0.000 0.193 25 G HA3 0.129 4.089 3.960 0.000 0.000 0.193 25 G C 0.124 175.016 174.900 -0.014 0.000 0.999 25 G CA -0.244 44.848 45.100 -0.013 0.000 0.659 25 G HN 1.112 nan 8.290 nan 0.000 0.503 26 A N 0.282 123.092 122.820 -0.017 0.000 2.260 26 A HA 0.827 5.147 4.320 0.000 0.000 0.314 26 A C 1.058 178.631 177.584 -0.018 0.000 1.257 26 A CA 0.060 52.086 52.037 -0.018 0.000 0.871 26 A CB 0.603 19.589 19.000 -0.023 0.000 1.166 26 A HN 0.328 nan 8.150 nan 0.000 0.522 27 R N 1.267 121.758 120.500 -0.016 0.000 2.074 27 R HA 0.113 4.453 4.340 0.000 0.000 0.218 27 R C 0.436 176.726 176.300 -0.016 0.000 1.137 27 R CA 0.665 56.757 56.100 -0.015 0.000 0.998 27 R CB 0.188 30.481 30.300 -0.011 0.000 0.895 27 R HN 0.818 nan 8.270 nan 0.000 0.442 28 E N 1.169 121.360 120.200 -0.016 0.000 2.171 28 E HA 0.362 4.712 4.350 0.000 0.000 0.271 28 E C -1.245 175.343 176.600 -0.020 0.000 0.916 28 E CA -0.346 56.044 56.400 -0.017 0.000 0.774 28 E CB 1.093 30.785 29.700 -0.013 0.000 1.128 28 E HN 0.023 nan 8.360 nan 0.000 0.403 29 L N 3.849 125.058 121.223 -0.023 0.000 2.346 29 L HA 0.516 4.856 4.340 0.000 0.000 0.274 29 L C -0.322 176.533 176.870 -0.024 0.000 1.007 29 L CA -0.947 53.877 54.840 -0.026 0.000 0.818 29 L CB 1.871 43.910 42.059 -0.033 0.000 1.284 29 L HN 0.444 nan 8.230 nan 0.000 0.424 30 K N 2.275 122.661 120.400 -0.023 0.000 2.358 30 K HA 0.471 4.791 4.320 0.000 0.000 0.260 30 K C -1.051 175.535 176.600 -0.024 0.000 0.956 30 K CA -0.604 55.670 56.287 -0.022 0.000 0.834 30 K CB 1.770 34.258 32.500 -0.019 0.000 1.102 30 K HN 0.372 nan 8.250 nan 0.000 0.431 31 V N 6.608 126.507 119.914 -0.025 0.000 2.585 31 V HA 0.015 4.135 4.120 0.000 0.000 0.296 31 V C 1.240 177.320 176.094 -0.022 0.000 1.035 31 V CA 0.494 62.778 62.300 -0.026 0.000 1.084 31 V CB 0.735 32.540 31.823 -0.031 0.000 0.953 31 V HN 0.844 nan 8.190 nan 0.000 0.483 32 I N 1.870 122.431 120.570 -0.016 0.000 4.124 32 I HA 0.181 4.351 4.170 0.000 0.000 0.311 32 I C 0.580 176.698 176.117 0.001 0.000 1.259 32 I CA 0.534 61.828 61.300 -0.010 0.000 1.315 32 I CB 0.858 38.854 38.000 -0.007 0.000 1.223 32 I HN 0.650 nan 8.210 nan 0.000 0.441 33 S N -0.293 115.412 115.700 0.008 0.000 2.567 33 S HA 0.458 4.928 4.470 0.000 0.000 0.270 33 S C -0.900 173.721 174.600 0.035 0.000 1.152 33 S CA -0.537 57.681 58.200 0.030 0.000 0.835 33 S CB 2.898 66.123 63.200 0.043 0.000 1.115 33 S HN -0.195 nan 8.310 nan 0.000 0.459 34 V N 2.295 122.245 119.914 0.059 0.000 2.384 34 V HA 0.372 4.492 4.120 0.000 0.000 0.287 34 V C -0.032 176.151 176.094 0.148 0.000 1.020 34 V CA -0.652 61.688 62.300 0.067 0.000 0.850 34 V CB 1.002 32.797 31.823 -0.047 0.000 0.987 34 V HN 0.970 nan 8.190 nan 0.000 0.436 35 H N 3.794 122.902 119.070 0.063 0.000 3.001 35 H HA 0.329 4.885 4.556 0.000 0.000 0.334 35 H C 1.354 176.749 175.328 0.111 0.000 1.034 35 H CA 1.628 57.721 56.048 0.074 0.000 1.420 35 H CB 0.733 30.530 29.762 0.059 0.000 1.405 35 H HN 1.055 nan 8.280 nan 0.000 0.593 36 G N 3.313 111.868 108.800 -0.409 0.000 2.269 36 G HA2 -0.340 3.620 3.960 0.000 0.000 0.277 36 G HA3 -0.340 3.620 3.960 0.000 0.000 0.277 36 G C -0.265 174.642 174.900 0.013 0.000 1.008 36 G CA 0.906 45.874 45.100 -0.219 0.000 0.774 36 G HN 0.763 nan 8.290 nan 0.000 0.511 37 Y N 1.113 121.378 120.300 -0.059 0.000 2.387 37 Y HA 0.597 5.147 4.550 0.000 0.000 0.336 37 Y C 0.184 176.071 175.900 -0.021 0.000 1.067 37 Y CA -0.931 57.158 58.100 -0.018 0.000 1.114 37 Y CB 1.968 40.432 38.460 0.008 0.000 1.208 37 Y HN 0.594 nan 8.280 nan 0.000 0.458 38 S N 4.009 119.208 115.700 -0.834 0.000 2.672 38 S HA 0.712 5.182 4.470 0.000 0.000 0.291 38 S C -0.147 173.904 174.600 -0.916 0.000 1.145 38 S CA -0.215 57.624 58.200 -0.600 0.000 1.013 38 S CB 1.101 64.123 63.200 -0.296 0.000 1.017 38 S HN 1.062 nan 8.310 nan 0.000 0.487 39 G N 1.356 109.789 108.800 -0.611 0.000 3.229 39 G HA2 0.629 4.589 3.960 0.000 0.000 0.165 39 G HA3 0.629 4.589 3.960 0.000 0.000 0.165 39 G C -0.116 174.706 174.900 -0.129 0.000 1.753 39 G CA 0.048 44.965 45.100 -0.305 0.000 1.054 39 G HN 1.153 nan 8.290 nan 0.000 0.544 40 T N -1.381 113.160 114.554 -0.022 0.000 2.893 40 T HA 0.346 4.696 4.350 0.000 0.000 0.337 40 T C -0.920 173.791 174.700 0.017 0.000 1.587 40 T CA -0.634 61.459 62.100 -0.012 0.000 1.066 40 T CB 1.303 70.167 68.868 -0.007 0.000 1.414 40 T HN 0.596 nan 8.240 nan 0.000 0.488 41 K N 3.025 123.431 120.400 0.010 0.000 2.510 41 K HA -0.146 4.174 4.320 0.000 0.000 0.272 41 K C 0.691 177.311 176.600 0.034 0.000 1.025 41 K CA 1.329 57.629 56.287 0.021 0.000 1.134 41 K CB -0.037 32.471 32.500 0.012 0.000 0.827 41 K HN 0.693 nan 8.250 nan 0.000 0.485 42 N N 0.680 119.412 118.700 0.053 0.000 2.961 42 N HA -0.257 4.483 4.740 0.000 0.000 0.223 42 N C -0.208 175.367 175.510 0.107 0.000 0.866 42 N CA 1.448 54.543 53.050 0.075 0.000 1.030 42 N CB -0.848 37.663 38.487 0.040 0.000 1.037 42 N HN 0.742 nan 8.380 nan 0.000 0.608 43 R N 1.883 122.441 120.500 0.097 0.000 2.316 43 R HA 0.113 4.453 4.340 0.000 0.000 0.314 43 R C -0.309 176.134 176.300 0.238 0.000 1.069 43 R CA -0.058 56.109 56.100 0.112 0.000 0.959 43 R CB 0.200 30.563 30.300 0.104 0.000 0.987 43 R HN 0.244 nan 8.270 nan 0.000 0.446 44 H N 5.621 124.729 119.070 0.063 0.000 2.848 44 H HA 0.082 4.638 4.556 -0.000 0.000 0.317 44 H C -1.719 173.656 175.328 0.078 0.000 1.046 44 H CA -1.825 54.257 56.048 0.057 0.000 1.470 44 H CB 0.609 30.387 29.762 0.026 0.000 1.483 44 H HN 0.492 nan 8.280 nan 0.000 0.548 45 P HA -0.046 nan 4.420 nan 0.000 0.262 45 P C -0.739 176.486 177.300 -0.125 0.000 1.199 45 P CA 0.193 63.387 63.100 0.155 0.000 0.763 45 P CB 0.624 32.445 31.700 0.202 0.000 0.790 46 K N 2.335 122.491 120.400 -0.408 0.000 2.123 46 K HA 0.830 5.150 4.320 0.000 0.000 0.259 46 K C -0.844 175.523 176.600 -0.389 0.000 0.960 46 K CA -1.102 55.000 56.287 -0.309 0.000 0.872 46 K CB 1.928 34.320 32.500 -0.181 0.000 1.079 46 K HN 0.374 nan 8.250 nan 0.000 0.440 47 A N 1.416 124.119 122.820 -0.195 0.000 2.498 47 A HA 0.860 5.180 4.320 0.000 0.000 0.298 47 A C -0.675 176.863 177.584 -0.076 0.000 1.075 47 A CA -0.366 51.587 52.037 -0.140 0.000 0.714 47 A CB 1.993 20.931 19.000 -0.104 0.000 1.299 47 A HN 0.929 nan 8.150 nan 0.000 0.407 48 G N -0.554 108.218 108.800 -0.047 0.000 2.782 48 G HA2 0.531 4.491 3.960 0.000 0.000 0.304 48 G HA3 0.531 4.491 3.960 0.000 0.000 0.304 48 G C -0.914 173.981 174.900 -0.008 0.000 1.315 48 G CA -0.900 44.186 45.100 -0.022 0.000 0.791 48 G HN 0.813 nan 8.290 nan 0.000 0.519 49 L N 0.837 122.059 121.223 -0.002 0.000 2.593 49 L HA 0.243 4.583 4.340 0.000 0.000 0.287 49 L C 1.774 178.671 176.870 0.045 0.000 1.243 49 L CA 1.945 56.786 54.840 0.002 0.000 0.890 49 L CB 0.514 42.579 42.059 0.011 0.000 1.134 49 L HN 1.504 nan 8.230 nan 0.000 0.502 50 G N 2.051 110.902 108.800 0.087 0.000 2.212 50 G HA2 -0.246 3.714 3.960 0.000 0.000 0.266 50 G HA3 -0.246 3.714 3.960 0.000 0.000 0.266 50 G C 0.127 175.176 174.900 0.248 0.000 0.978 50 G CA 0.123 45.336 45.100 0.187 0.000 0.632 50 G HN 0.647 nan 8.290 nan 0.000 0.537 51 D N 0.361 120.843 120.400 0.136 0.000 2.264 51 D HA 0.442 5.082 4.640 0.000 0.000 0.249 51 D C 0.409 176.758 176.300 0.082 0.000 1.070 51 D CA -0.045 54.029 54.000 0.125 0.000 0.912 51 D CB 1.328 42.160 40.800 0.054 0.000 1.193 51 D HN 0.339 nan 8.370 nan 0.000 0.427 52 K N 2.394 122.847 120.400 0.088 0.000 2.234 52 K HA 0.419 4.739 4.320 0.000 0.000 0.277 52 K C -0.307 176.303 176.600 0.017 0.000 1.038 52 K CA -0.494 55.767 56.287 -0.044 0.000 0.888 52 K CB 0.391 32.821 32.500 -0.116 0.000 1.091 52 K HN 0.477 nan 8.250 nan 0.000 0.467 53 I N -0.132 120.421 120.570 -0.030 0.000 2.846 53 I HA 0.481 4.651 4.170 0.000 0.000 0.307 53 I C -0.505 175.605 176.117 -0.012 0.000 1.053 53 I CA -0.822 60.477 61.300 -0.002 0.000 1.050 53 I CB 2.292 40.278 38.000 -0.024 0.000 1.239 53 I HN 0.303 nan 8.210 nan 0.000 0.439 54 T N 3.431 117.990 114.554 0.008 0.000 2.909 54 T HA 0.666 5.016 4.350 0.000 0.000 0.286 54 T C -0.239 174.453 174.700 -0.013 0.000 1.002 54 T CA -0.303 61.797 62.100 0.001 0.000 1.074 54 T CB 1.653 70.532 68.868 0.019 0.000 0.984 54 T HN 0.469 nan 8.240 nan 0.000 0.495 55 V N 1.688 121.589 119.914 -0.020 0.000 3.188 55 V HA 0.745 4.865 4.120 0.000 0.000 0.305 55 V C -0.536 175.545 176.094 -0.021 0.000 1.232 55 V CA -1.138 61.148 62.300 -0.024 0.000 1.043 55 V CB 2.485 34.288 31.823 -0.034 0.000 1.068 55 V HN 1.002 nan 8.190 nan 0.000 0.439 56 S N 0.367 116.055 115.700 -0.020 0.000 2.536 56 S HA 0.791 5.261 4.470 0.000 0.000 0.298 56 S C -0.937 173.651 174.600 -0.019 0.000 1.083 56 S CA -0.748 57.441 58.200 -0.018 0.000 0.995 56 S CB 1.822 65.013 63.200 -0.015 0.000 1.058 56 S HN 0.583 nan 8.310 nan 0.000 0.488 57 V N 3.473 123.376 119.914 -0.018 0.000 2.408 57 V HA 0.238 4.358 4.120 0.000 0.000 0.267 57 V C 1.034 177.119 176.094 -0.015 0.000 1.047 57 V CA -0.139 62.150 62.300 -0.018 0.000 0.937 57 V CB 0.381 32.194 31.823 -0.018 0.000 0.999 57 V HN 1.143 nan 8.190 nan 0.000 0.472 58 T N 3.959 118.504 114.554 -0.015 0.000 2.939 58 T HA 0.114 4.464 4.350 0.000 0.000 0.254 58 T C 0.635 175.328 174.700 -0.011 0.000 1.041 58 T CA 0.885 62.978 62.100 -0.012 0.000 1.142 58 T CB 0.114 68.975 68.868 -0.012 0.000 0.874 58 T HN 0.528 nan 8.240 nan 0.000 0.452 59 K N 0.008 120.401 120.400 -0.012 0.000 2.426 59 K HA 0.621 4.941 4.320 0.000 0.000 0.251 59 K C -0.214 176.380 176.600 -0.011 0.000 0.941 59 K CA -0.695 55.586 56.287 -0.010 0.000 0.808 59 K CB 2.586 35.081 32.500 -0.009 0.000 1.265 59 K HN 0.290 nan 8.250 nan 0.000 0.432 60 G N 0.083 108.877 108.800 -0.010 0.000 2.320 60 G HA2 -0.068 3.892 3.960 0.000 0.000 0.274 60 G HA3 -0.068 3.892 3.960 0.000 0.000 0.274 60 G C -0.921 173.973 174.900 -0.009 0.000 1.324 60 G CA -0.692 44.402 45.100 -0.010 0.000 0.957 60 G HN 0.617 nan 8.290 nan 0.000 0.481 61 T N 0.034 114.582 114.554 -0.009 0.000 2.928 61 T HA 0.430 4.780 4.350 0.000 0.000 0.305 61 T C -1.003 173.692 174.700 -0.008 0.000 1.035 61 T CA 0.052 62.147 62.100 -0.008 0.000 1.145 61 T CB 1.344 70.207 68.868 -0.008 0.000 0.963 61 T HN 0.269 nan 8.240 nan 0.000 0.545 62 P HA -0.205 nan 4.420 nan 0.000 0.220 62 P C 1.597 178.892 177.300 -0.007 0.000 1.155 62 P CA 1.293 64.389 63.100 -0.007 0.000 0.880 62 P CB 0.094 31.790 31.700 -0.006 0.000 0.790 63 E N -1.699 118.497 120.200 -0.007 0.000 2.150 63 E HA -0.083 4.267 4.350 0.000 0.000 0.193 63 E C 1.787 178.381 176.600 -0.009 0.000 0.985 63 E CA 1.006 57.401 56.400 -0.008 0.000 0.814 63 E CB -0.407 29.289 29.700 -0.008 0.000 0.752 63 E HN 0.301 nan 8.360 nan 0.000 0.466 64 M N 0.106 119.700 119.600 -0.010 0.000 2.476 64 M HA 0.048 4.528 4.480 0.000 0.000 0.262 64 M C 1.027 177.320 176.300 -0.012 0.000 1.111 64 M CA 0.312 55.605 55.300 -0.012 0.000 1.127 64 M CB -0.296 32.296 32.600 -0.014 0.000 1.376 64 M HN -0.127 nan 8.290 nan 0.000 0.465 65 R N 0.868 121.362 120.500 -0.011 0.000 2.623 65 R HA 0.046 4.386 4.340 0.000 0.000 0.271 65 R C 0.544 176.838 176.300 -0.010 0.000 1.043 65 R CA 0.349 56.443 56.100 -0.011 0.000 1.083 65 R CB 0.440 30.734 30.300 -0.009 0.000 0.974 65 R HN 0.271 nan 8.270 nan 0.000 0.436 66 R N 0.064 120.558 120.500 -0.011 0.000 3.922 66 R HA -0.235 4.105 4.340 0.000 0.000 0.447 66 R C -0.468 175.826 176.300 -0.010 0.000 1.035 66 R CA 1.226 57.320 56.100 -0.010 0.000 1.289 66 R CB -1.009 29.286 30.300 -0.008 0.000 1.906 66 R HN 0.699 nan 8.270 nan 0.000 0.540 67 Q N 1.025 120.818 119.800 -0.012 0.000 2.314 67 Q HA 0.323 4.663 4.340 0.000 0.000 0.258 67 Q C -0.242 175.750 176.000 -0.014 0.000 0.954 67 Q CA -0.104 55.692 55.803 -0.012 0.000 0.890 67 Q CB 1.751 30.481 28.738 -0.013 0.000 1.210 67 Q HN -0.074 nan 8.270 nan 0.000 0.410 68 V N 5.576 125.483 119.914 -0.012 0.000 2.334 68 V HA 0.275 4.395 4.120 0.000 0.000 0.267 68 V C 0.073 176.158 176.094 -0.014 0.000 1.040 68 V CA 0.012 62.305 62.300 -0.012 0.000 0.866 68 V CB 0.041 31.859 31.823 -0.008 0.000 1.019 68 V HN 0.582 nan 8.190 nan 0.000 0.468 69 L N 3.359 124.570 121.223 -0.020 0.000 2.267 69 L HA 0.715 5.055 4.340 0.000 0.000 0.264 69 L C -0.082 176.768 176.870 -0.033 0.000 1.021 69 L CA -0.896 53.928 54.840 -0.027 0.000 0.861 69 L CB 1.767 43.806 42.059 -0.033 0.000 1.443 69 L HN 0.427 nan 8.230 nan 0.000 0.475 70 E N -0.593 119.579 120.200 -0.047 0.000 2.235 70 E HA 0.798 5.148 4.350 0.000 0.000 0.265 70 E C -1.351 175.193 176.600 -0.094 0.000 0.940 70 E CA -0.513 55.849 56.400 -0.063 0.000 0.819 70 E CB 2.296 31.954 29.700 -0.070 0.000 1.206 70 E HN 0.640 nan 8.360 nan 0.000 0.409 71 A N 1.409 124.156 122.820 -0.121 0.000 2.557 71 A HA 0.660 4.980 4.320 0.000 0.000 0.292 71 A C -1.714 175.738 177.584 -0.221 0.000 1.139 71 A CA -0.579 51.364 52.037 -0.155 0.000 0.665 71 A CB 1.427 20.361 19.000 -0.109 0.000 1.285 71 A HN 0.344 nan 8.150 nan 0.000 0.433 72 V N 0.312 120.080 119.914 -0.244 0.000 2.709 72 V HA 0.446 4.566 4.120 0.000 0.000 0.308 72 V C -0.531 175.472 176.094 -0.153 0.000 1.062 72 V CA -0.619 61.509 62.300 -0.287 0.000 0.901 72 V CB 1.896 33.380 31.823 -0.565 0.000 1.003 72 V HN 0.761 nan 8.190 nan 0.000 0.425 73 V N 5.693 125.552 119.914 -0.092 0.000 2.415 73 V HA 0.113 4.233 4.120 0.000 0.000 0.267 73 V C 0.895 176.941 176.094 -0.079 0.000 1.042 73 V CA 0.283 62.537 62.300 -0.075 0.000 1.000 73 V CB 1.103 32.895 31.823 -0.051 0.000 1.015 73 V HN 0.739 nan 8.190 nan 0.000 0.478 74 V N 5.415 125.253 119.914 -0.126 0.000 3.307 74 V HA 0.244 4.364 4.120 0.000 0.000 0.253 74 V C 0.877 176.749 176.094 -0.370 0.000 1.149 74 V CA 0.925 63.123 62.300 -0.170 0.000 1.112 74 V CB -0.143 31.598 31.823 -0.137 0.000 0.777 74 V HN 0.833 nan 8.190 nan 0.000 0.464 75 R N 0.070 120.324 120.500 -0.410 0.000 2.643 75 R HA 0.599 4.939 4.340 0.000 0.000 0.269 75 R C -1.416 174.680 176.300 -0.342 0.000 1.037 75 R CA -0.534 55.122 56.100 -0.740 0.000 0.894 75 R CB 2.176 32.033 30.300 -0.738 0.000 1.238 75 R HN 0.394 nan 8.270 nan 0.000 0.459 76 Q N 1.009 120.682 119.800 -0.212 0.000 2.435 76 Q HA 0.443 4.783 4.340 0.000 0.000 0.282 76 Q C -0.348 175.746 176.000 0.157 0.000 1.020 76 Q CA -1.087 54.718 55.803 0.004 0.000 0.820 76 Q CB 2.235 30.976 28.738 0.006 0.000 1.436 76 Q HN 0.449 nan 8.270 nan 0.000 0.395 77 R N 0.382 120.947 120.500 0.108 0.000 2.115 77 R HA 0.012 4.352 4.340 0.000 0.000 0.226 77 R C 0.222 176.579 176.300 0.096 0.000 1.100 77 R CA 0.737 56.904 56.100 0.113 0.000 0.980 77 R CB -0.027 30.312 30.300 0.066 0.000 0.875 77 R HN 0.446 nan 8.270 nan 0.000 0.445 78 K N 1.973 122.419 120.400 0.076 0.000 2.350 78 K HA 0.096 4.416 4.320 0.000 0.000 0.279 78 K C -2.435 174.212 176.600 0.080 0.000 1.027 78 K CA -1.896 54.427 56.287 0.060 0.000 0.969 78 K CB 0.656 33.180 32.500 0.040 0.000 0.954 78 K HN -0.237 nan 8.250 nan 0.000 0.474 79 P HA 0.064 nan 4.420 nan 0.000 0.269 79 P C -0.854 176.480 177.300 0.058 0.000 1.217 79 P CA 0.072 63.202 63.100 0.050 0.000 0.783 79 P CB 0.320 32.035 31.700 0.024 0.000 0.898 80 I N -2.238 118.366 120.570 0.058 0.000 2.686 80 I HA 0.613 4.783 4.170 0.000 0.000 0.295 80 I C -0.692 175.447 176.117 0.037 0.000 1.114 80 I CA -1.439 59.895 61.300 0.057 0.000 1.038 80 I CB 2.843 40.897 38.000 0.089 0.000 1.238 80 I HN 0.103 nan 8.210 nan 0.000 0.420 81 R N 4.917 125.435 120.500 0.030 0.000 2.265 81 R HA 0.534 4.874 4.340 0.000 0.000 0.319 81 R C -0.732 175.579 176.300 0.019 0.000 1.006 81 R CA -0.555 55.557 56.100 0.020 0.000 0.880 81 R CB 1.116 31.425 30.300 0.015 0.000 1.077 81 R HN 0.765 nan 8.270 nan 0.000 0.454 82 R N 4.477 124.986 120.500 0.014 0.000 2.500 82 R HA 0.205 4.545 4.340 0.000 0.000 0.277 82 R C -1.695 174.610 176.300 0.008 0.000 1.026 82 R CA -1.958 54.150 56.100 0.013 0.000 1.058 82 R CB 0.928 31.235 30.300 0.010 0.000 1.078 82 R HN 0.508 nan 8.270 nan 0.000 0.509 83 P HA -0.268 nan 4.420 nan 0.000 0.219 83 P C 0.404 177.706 177.300 0.003 0.000 1.153 83 P CA 1.552 64.655 63.100 0.005 0.000 0.865 83 P CB 0.075 31.778 31.700 0.004 0.000 0.788 84 D N -2.179 118.223 120.400 0.002 0.000 2.324 84 D HA 0.041 4.681 4.640 0.000 0.000 0.235 84 D C 1.446 177.746 176.300 -0.001 0.000 1.095 84 D CA 0.674 54.673 54.000 0.000 0.000 0.871 84 D CB -0.726 40.073 40.800 -0.002 0.000 0.906 84 D HN 0.284 nan 8.370 nan 0.000 0.522 85 G N 0.098 108.899 108.800 0.001 0.000 2.284 85 G HA2 -0.303 3.657 3.960 0.000 0.000 0.247 85 G HA3 -0.303 3.657 3.960 0.000 0.000 0.247 85 G C 0.633 175.532 174.900 -0.001 0.000 1.012 85 G CA 0.445 45.546 45.100 0.000 0.000 0.618 85 G HN 0.500 nan 8.290 nan 0.000 0.521 86 T N 3.062 117.613 114.554 -0.004 0.000 2.855 86 T HA 0.494 4.844 4.350 0.000 0.000 0.314 86 T C 0.630 175.325 174.700 -0.008 0.000 1.077 86 T CA 0.124 62.218 62.100 -0.009 0.000 1.095 86 T CB 0.921 69.781 68.868 -0.014 0.000 0.987 86 T HN 0.383 nan 8.240 nan 0.000 0.546 87 R N 0.743 121.235 120.500 -0.014 0.000 2.668 87 R HA 0.731 5.071 4.340 0.000 0.000 0.279 87 R C -1.049 175.232 176.300 -0.032 0.000 0.976 87 R CA -0.750 55.343 56.100 -0.012 0.000 0.978 87 R CB 1.588 31.883 30.300 -0.008 0.000 1.133 87 R HN 0.405 nan 8.270 nan 0.000 0.484 88 V N 2.363 122.258 119.914 -0.032 0.000 2.686 88 V HA 0.465 4.585 4.120 0.000 0.000 0.306 88 V C -0.538 175.501 176.094 -0.092 0.000 1.065 88 V CA -0.887 61.356 62.300 -0.096 0.000 0.894 88 V CB 2.295 34.063 31.823 -0.092 0.000 1.004 88 V HN 0.767 nan 8.190 nan 0.000 0.424 89 K N 3.071 123.349 120.400 -0.203 0.000 2.508 89 K HA 0.781 5.101 4.320 0.000 0.000 0.260 89 K C -1.756 174.670 176.600 -0.290 0.000 0.949 89 K CA -0.725 55.503 56.287 -0.098 0.000 0.834 89 K CB 2.372 34.867 32.500 -0.008 0.000 1.365 89 K HN 0.281 nan 8.250 nan 0.000 0.437 90 F N 0.670 120.622 119.950 0.004 0.000 2.509 90 F HA 0.269 4.796 4.527 -0.000 0.000 0.334 90 F C 1.792 177.594 175.800 0.002 0.000 1.060 90 F CA -0.942 57.060 58.000 0.004 0.000 0.997 90 F CB 1.145 40.148 39.000 0.004 0.000 1.271 90 F HN 0.760 nan 8.300 nan 0.000 0.488 91 E N 0.555 120.878 120.200 0.204 0.000 2.274 91 E HA -0.118 4.232 4.350 0.000 0.000 0.194 91 E C -0.423 176.236 176.600 0.097 0.000 0.996 91 E CA 1.033 57.498 56.400 0.110 0.000 0.840 91 E CB -0.172 29.577 29.700 0.082 0.000 0.772 91 E HN 0.780 nan 8.360 nan 0.000 0.491 92 D N -1.303 119.168 120.400 0.118 0.000 2.759 92 D HA 0.143 4.783 4.640 0.000 0.000 0.321 92 D C -0.806 175.515 176.300 0.035 0.000 1.267 92 D CA -0.734 53.302 54.000 0.061 0.000 0.933 92 D CB -0.046 40.775 40.800 0.036 0.000 1.431 92 D HN -0.198 nan 8.370 nan 0.000 0.504 93 N N -0.546 118.155 118.700 0.001 0.000 2.408 93 N HA 0.660 5.400 4.740 0.000 0.000 0.280 93 N C -0.971 174.507 175.510 -0.054 0.000 1.002 93 N CA -0.389 52.641 53.050 -0.033 0.000 0.907 93 N CB 1.812 40.286 38.487 -0.021 0.000 1.161 93 N HN 0.638 nan 8.380 nan 0.000 0.488 94 A N 0.890 123.654 122.820 -0.094 0.000 2.539 94 A HA 0.897 5.217 4.320 0.000 0.000 0.296 94 A C -1.378 176.146 177.584 -0.100 0.000 1.073 94 A CA -0.653 51.332 52.037 -0.087 0.000 0.700 94 A CB 1.733 20.683 19.000 -0.084 0.000 1.296 94 A HN 0.653 nan 8.150 nan 0.000 0.405 95 A N 0.257 123.028 122.820 -0.082 0.000 2.498 95 A HA 0.759 5.079 4.320 0.000 0.000 0.298 95 A C -1.341 176.192 177.584 -0.084 0.000 1.075 95 A CA -0.504 51.479 52.037 -0.089 0.000 0.714 95 A CB 1.559 20.509 19.000 -0.083 0.000 1.299 95 A HN 1.464 nan 8.150 nan 0.000 0.407 96 V N 2.775 122.629 119.914 -0.099 0.000 2.409 96 V HA 0.303 4.423 4.120 0.000 0.000 0.291 96 V C 0.100 176.131 176.094 -0.106 0.000 1.020 96 V CA -0.349 61.896 62.300 -0.091 0.000 0.848 96 V CB 1.231 33.003 31.823 -0.085 0.000 0.990 96 V HN 0.752 nan 8.190 nan 0.000 0.430 97 I N 4.810 125.330 120.570 -0.083 0.000 2.826 97 I HA 0.069 4.239 4.170 0.000 0.000 0.295 97 I C 0.132 176.190 176.117 -0.097 0.000 1.213 97 I CA 0.799 62.049 61.300 -0.084 0.000 1.436 97 I CB 0.436 38.400 38.000 -0.060 0.000 1.348 97 I HN 0.315 nan 8.210 nan 0.000 0.570 98 V N 5.404 125.249 119.914 -0.115 0.000 3.074 98 V HA 0.364 4.484 4.120 0.000 0.000 0.314 98 V C -0.555 175.484 176.094 -0.092 0.000 1.117 98 V CA -0.499 61.727 62.300 -0.124 0.000 1.014 98 V CB 2.487 34.186 31.823 -0.207 0.000 1.057 98 V HN 0.961 nan 8.190 nan 0.000 0.438 99 D N 0.286 120.641 120.400 -0.075 0.000 2.588 99 D HA 0.296 4.936 4.640 0.000 0.000 0.268 99 D C 0.802 177.071 176.300 -0.052 0.000 1.176 99 D CA -0.365 53.603 54.000 -0.053 0.000 1.080 99 D CB 0.543 41.322 40.800 -0.036 0.000 1.186 99 D HN 0.488 nan 8.370 nan 0.000 0.619 100 E N -0.714 119.466 120.200 -0.033 0.000 2.097 100 E HA -0.190 4.160 4.350 0.000 0.000 0.196 100 E C 1.106 177.692 176.600 -0.023 0.000 1.000 100 E CA 1.205 57.590 56.400 -0.025 0.000 0.804 100 E CB -0.258 29.435 29.700 -0.011 0.000 0.740 100 E HN 0.396 nan 8.360 nan 0.000 0.454 101 N N 0.558 119.248 118.700 -0.017 0.000 2.467 101 N HA -0.051 4.689 4.740 0.000 0.000 0.184 101 N C -0.340 175.168 175.510 -0.003 0.000 1.106 101 N CA 0.457 53.504 53.050 -0.005 0.000 0.892 101 N CB 0.366 38.853 38.487 -0.000 0.000 0.969 101 N HN 0.243 nan 8.380 nan 0.000 0.454 102 E N -0.088 120.092 120.200 -0.034 0.000 3.057 102 E HA -0.115 4.235 4.350 0.000 0.000 0.296 102 E C -1.280 175.295 176.600 -0.041 0.000 0.943 102 E CA 0.340 56.705 56.400 -0.059 0.000 0.965 102 E CB -1.426 28.284 29.700 0.016 0.000 1.485 102 E HN 0.339 nan 8.360 nan 0.000 0.417 103 D N 1.875 122.255 120.400 -0.034 0.000 2.232 103 D HA 0.192 4.832 4.640 0.000 0.000 0.242 103 D C -2.100 174.176 176.300 -0.040 0.000 1.093 103 D CA -1.626 52.361 54.000 -0.022 0.000 0.845 103 D CB 1.021 41.815 40.800 -0.011 0.000 1.124 103 D HN -0.080 nan 8.370 nan 0.000 0.467 104 P HA -0.075 nan 4.420 nan 0.000 0.261 104 P C 0.739 178.017 177.300 -0.037 0.000 1.173 104 P CA 0.003 63.075 63.100 -0.046 0.000 0.760 104 P CB 1.116 32.795 31.700 -0.035 0.000 0.783 105 R N 2.790 123.264 120.500 -0.042 0.000 2.152 105 R HA -0.033 4.307 4.340 0.000 0.000 0.232 105 R C 1.145 177.430 176.300 -0.026 0.000 1.117 105 R CA 1.285 57.365 56.100 -0.033 0.000 0.981 105 R CB -0.285 29.993 30.300 -0.037 0.000 0.870 105 R HN 0.639 nan 8.270 nan 0.000 0.451 106 G N -1.699 107.085 108.800 -0.027 0.000 2.557 106 G HA2 0.216 4.176 3.960 0.000 0.000 0.302 106 G HA3 0.216 4.176 3.960 0.000 0.000 0.302 106 G C 0.132 175.022 174.900 -0.016 0.000 1.311 106 G CA -0.334 44.753 45.100 -0.021 0.000 1.030 106 G HN 0.109 nan 8.290 nan 0.000 0.509 107 T N -0.271 114.276 114.554 -0.012 0.000 3.023 107 T HA 0.223 4.573 4.350 0.000 0.000 0.249 107 T C 0.375 175.071 174.700 -0.007 0.000 1.050 107 T CA 0.664 62.759 62.100 -0.009 0.000 1.088 107 T CB 0.080 68.944 68.868 -0.007 0.000 0.946 107 T HN 0.553 nan 8.240 nan 0.000 0.480 108 E N 0.708 120.903 120.200 -0.008 0.000 2.317 108 E HA 0.550 4.900 4.350 0.000 0.000 0.270 108 E C -1.431 175.164 176.600 -0.009 0.000 0.885 108 E CA -0.623 55.773 56.400 -0.006 0.000 0.760 108 E CB 2.367 32.065 29.700 -0.004 0.000 1.227 108 E HN 0.105 nan 8.360 nan 0.000 0.434 109 L N 2.494 123.713 121.223 -0.006 0.000 2.272 109 L HA 0.431 4.771 4.340 0.000 0.000 0.289 109 L C -0.247 176.620 176.870 -0.004 0.000 1.032 109 L CA -0.805 54.029 54.840 -0.009 0.000 0.810 109 L CB 0.862 42.916 42.059 -0.008 0.000 1.205 109 L HN 0.325 nan 8.230 nan 0.000 0.422 110 K N 2.766 123.162 120.400 -0.007 0.000 2.258 110 K HA 0.638 4.958 4.320 0.000 0.000 0.284 110 K C 0.419 177.020 176.600 0.003 0.000 1.051 110 K CA -0.213 56.073 56.287 -0.001 0.000 0.923 110 K CB 1.492 33.989 32.500 -0.003 0.000 1.046 110 K HN 0.818 nan 8.250 nan 0.000 0.474 111 G N 3.383 112.191 108.800 0.014 0.000 2.756 111 G HA2 -0.167 3.793 3.960 0.000 0.000 0.678 111 G HA3 -0.167 3.793 3.960 0.000 0.000 0.678 111 G C -2.769 172.154 174.900 0.038 0.000 1.349 111 G CA -1.146 43.971 45.100 0.028 0.000 0.847 111 G HN 0.453 nan 8.290 nan 0.000 0.548 112 P HA 0.663 nan 4.420 nan 0.000 0.275 112 P C -0.077 177.270 177.300 0.079 0.000 1.266 112 P CA -0.234 62.928 63.100 0.103 0.000 0.793 112 P CB 0.931 32.737 31.700 0.177 0.000 1.074 113 I N -0.944 119.687 120.570 0.101 0.000 2.827 113 I HA 0.367 4.537 4.170 0.000 0.000 0.298 113 I C -0.113 176.077 176.117 0.122 0.000 1.235 113 I CA -1.362 59.959 61.300 0.035 0.000 1.021 113 I CB 2.241 40.251 38.000 0.017 0.000 1.259 113 I HN 0.322 nan 8.210 nan 0.000 0.427 114 A N 4.365 127.237 122.820 0.086 0.000 2.440 114 A HA 0.277 4.597 4.320 0.000 0.000 0.251 114 A C 1.346 178.997 177.584 0.113 0.000 1.089 114 A CA -0.219 51.941 52.037 0.205 0.000 0.779 114 A CB 0.280 19.396 19.000 0.194 0.000 1.022 114 A HN 0.974 nan 8.150 nan 0.000 0.492 115 R N 1.383 121.948 120.500 0.109 0.000 2.105 115 R HA -0.196 4.144 4.340 0.000 0.000 0.239 115 R C 0.894 177.221 176.300 0.044 0.000 1.135 115 R CA 2.021 58.159 56.100 0.064 0.000 0.967 115 R CB -0.427 29.904 30.300 0.052 0.000 0.861 115 R HN 0.676 nan 8.270 nan 0.000 0.442 116 E N 0.952 121.182 120.200 0.049 0.000 2.171 116 E HA -0.125 4.225 4.350 0.000 0.000 0.197 116 E C 1.957 178.558 176.600 0.002 0.000 0.997 116 E CA 1.515 57.928 56.400 0.023 0.000 0.810 116 E CB -0.093 29.628 29.700 0.034 0.000 0.738 116 E HN 0.230 nan 8.360 nan 0.000 0.467 117 V N 0.613 120.547 119.914 0.033 0.000 2.594 117 V HA -0.264 3.856 4.120 0.000 0.000 0.253 117 V C 2.166 178.275 176.094 0.025 0.000 1.069 117 V CA 1.496 63.833 62.300 0.062 0.000 1.082 117 V CB -0.915 30.976 31.823 0.114 0.000 0.680 117 V HN 0.344 nan 8.190 nan 0.000 0.469 118 A N -0.381 122.449 122.820 0.016 0.000 1.851 118 A HA -0.317 4.003 4.320 0.000 0.000 0.216 118 A C 2.120 179.670 177.584 -0.058 0.000 1.195 118 A CA 1.919 53.957 52.037 0.003 0.000 0.622 118 A CB -0.669 18.337 19.000 0.009 0.000 0.831 118 A HN 0.555 nan 8.150 nan 0.000 0.444 119 Q N -1.296 118.460 119.800 -0.073 0.000 2.585 119 Q HA -0.141 4.199 4.340 0.000 0.000 0.219 119 Q C 1.797 177.677 176.000 -0.201 0.000 0.984 119 Q CA 0.974 56.715 55.803 -0.103 0.000 0.915 119 Q CB -0.067 28.625 28.738 -0.078 0.000 0.967 119 Q HN 0.610 nan 8.270 nan 0.000 0.530 120 R N -1.849 118.447 120.500 -0.341 0.000 2.437 120 R HA 0.155 4.495 4.340 0.000 0.000 0.184 120 R C -0.331 175.491 176.300 -0.797 0.000 0.850 120 R CA 0.087 55.761 56.100 -0.710 0.000 1.073 120 R CB 0.887 30.476 30.300 -1.185 0.000 1.336 120 R HN 0.007 nan 8.270 nan 0.000 0.640 121 F N 0.340 120.280 119.950 -0.017 0.000 2.451 121 F HA 0.349 4.876 4.527 -0.000 0.000 0.367 121 F C 1.247 177.038 175.800 -0.016 0.000 1.100 121 F CA -0.857 57.130 58.000 -0.021 0.000 1.171 121 F CB 1.477 40.460 39.000 -0.029 0.000 1.405 121 F HN 0.094 nan 8.300 nan 0.000 0.482 122 G N 1.182 110.037 108.800 0.091 0.000 2.514 122 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 122 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 122 G C 1.845 176.783 174.900 0.064 0.000 1.198 122 G CA 1.294 46.427 45.100 0.055 0.000 0.780 122 G HN 0.574 nan 8.290 nan 0.000 0.565 123 S N 0.122 115.861 115.700 0.066 0.000 2.419 123 S HA -0.109 4.361 4.470 0.000 0.000 0.235 123 S C 2.238 176.864 174.600 0.043 0.000 1.019 123 S CA 1.598 59.824 58.200 0.045 0.000 0.982 123 S CB -0.400 62.821 63.200 0.035 0.000 0.789 123 S HN 0.136 nan 8.310 nan 0.000 0.490 124 V N 2.095 122.051 119.914 0.071 0.000 2.379 124 V HA 0.004 4.124 4.120 0.000 0.000 0.245 124 V C 3.128 179.252 176.094 0.050 0.000 1.044 124 V CA 1.437 63.767 62.300 0.050 0.000 1.036 124 V CB -1.440 30.423 31.823 0.067 0.000 0.664 124 V HN 0.664 nan 8.190 nan 0.000 0.453 125 A N 0.961 123.823 122.820 0.069 0.000 1.873 125 A HA -0.171 4.149 4.320 0.000 0.000 0.215 125 A C 2.333 179.936 177.584 0.033 0.000 1.186 125 A CA 1.931 53.998 52.037 0.050 0.000 0.616 125 A CB -0.847 18.182 19.000 0.049 0.000 0.823 125 A HN 0.677 nan 8.150 nan 0.000 0.442 126 S N -0.759 114.959 115.700 0.030 0.000 2.805 126 S HA 0.365 4.835 4.470 0.000 0.000 0.230 126 S C 0.966 175.576 174.600 0.017 0.000 0.968 126 S CA 0.750 58.962 58.200 0.021 0.000 0.976 126 S CB -0.232 62.979 63.200 0.019 0.000 0.787 126 S HN 0.987 nan 8.310 nan 0.000 0.533 127 A N -0.241 122.589 122.820 0.017 0.000 2.551 127 A HA 0.789 5.109 4.320 0.000 0.000 0.252 127 A C 0.837 178.427 177.584 0.011 0.000 1.199 127 A CA 0.120 52.163 52.037 0.011 0.000 0.972 127 A CB 0.010 19.013 19.000 0.006 0.000 1.153 127 A HN 0.722 nan 8.150 nan 0.000 0.559 128 A N -0.208 122.622 122.820 0.016 0.000 2.371 128 A HA 0.529 4.849 4.320 0.000 0.000 0.257 128 A C 1.176 178.770 177.584 0.018 0.000 1.089 128 A CA 0.580 52.627 52.037 0.018 0.000 0.794 128 A CB 0.196 19.211 19.000 0.025 0.000 1.029 128 A HN 0.226 nan 8.150 nan 0.000 0.488 129 T N 1.601 116.166 114.554 0.018 0.000 2.866 129 T HA 0.165 4.515 4.350 0.000 0.000 0.250 129 T C 0.556 175.270 174.700 0.023 0.000 1.033 129 T CA 1.117 63.227 62.100 0.018 0.000 1.145 129 T CB -0.160 68.719 68.868 0.017 0.000 0.866 129 T HN 0.634 nan 8.240 nan 0.000 0.434 130 M N 0.990 120.609 119.600 0.031 0.000 2.326 130 M HA 0.515 4.995 4.480 0.000 0.000 0.306 130 M C -1.438 174.893 176.300 0.052 0.000 1.054 130 M CA -0.380 54.943 55.300 0.039 0.000 0.922 130 M CB 2.941 35.568 32.600 0.045 0.000 1.632 130 M HN -0.010 nan 8.290 nan 0.000 0.436 131 I N 3.433 124.033 120.570 0.051 0.000 2.420 131 I HA 0.418 4.588 4.170 0.000 0.000 0.282 131 I C -0.406 175.751 176.117 0.066 0.000 1.019 131 I CA -0.776 60.562 61.300 0.062 0.000 1.130 131 I CB 1.408 39.436 38.000 0.047 0.000 1.262 131 I HN 0.427 nan 8.210 nan 0.000 0.454 132 V N 0.000 119.973 119.914 0.099 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.346 62.300 0.076 0.000 1.235 132 V CB 0.000 31.865 31.823 0.070 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556