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 2c9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N -1.700 112.882 114.554 0.047 0.000 3.022 2 T HA 0.372 4.719 4.350 -0.004 0.000 0.250 2 T C 0.453 175.212 174.700 0.098 0.000 1.060 2 T CA 0.756 62.897 62.100 0.068 0.000 1.013 2 T CB -0.264 68.644 68.868 0.066 0.000 0.982 2 T HN 0.611 nan 8.240 nan 0.000 0.508 3 K N 0.484 120.937 120.400 0.089 0.000 2.426 3 K HA 0.814 5.131 4.320 -0.004 0.000 0.251 3 K C -1.314 175.335 176.600 0.082 0.000 0.941 3 K CA -0.935 55.422 56.287 0.117 0.000 0.808 3 K CB 2.591 35.162 32.500 0.119 0.000 1.265 3 K HN 0.219 nan 8.250 nan 0.000 0.432 4 A N 1.059 123.949 122.820 0.117 0.000 2.569 4 A HA 0.854 5.172 4.320 -0.004 0.000 0.290 4 A C -1.708 175.978 177.584 0.170 0.000 1.136 4 A CA -0.744 51.339 52.037 0.077 0.000 0.710 4 A CB 2.057 21.016 19.000 -0.068 0.000 1.303 4 A HN 0.402 nan 8.150 nan 0.000 0.413 5 V N -0.842 119.144 119.914 0.121 0.000 3.120 5 V HA 0.678 4.796 4.120 -0.004 0.000 0.303 5 V C -1.493 174.663 176.094 0.104 0.000 1.238 5 V CA -0.263 62.100 62.300 0.105 0.000 1.008 5 V CB 1.784 33.608 31.823 0.002 0.000 1.064 5 V HN 1.756 nan 8.190 nan 0.000 0.434 6 C N 5.216 124.580 119.300 0.106 0.000 2.608 6 C HA 0.790 5.247 4.460 -0.004 0.000 0.325 6 C C -0.911 174.095 174.990 0.027 0.000 1.147 6 C CA -0.313 58.752 59.018 0.078 0.000 1.359 6 C CB 1.036 28.875 27.740 0.164 0.000 1.912 6 C HN 0.821 nan 8.230 nan 0.000 0.466 7 V N 7.315 127.234 119.914 0.009 0.000 2.350 7 V HA 0.379 4.497 4.120 -0.004 0.000 0.276 7 V C 0.031 176.124 176.094 -0.001 0.000 1.028 7 V CA -0.221 62.077 62.300 -0.005 0.000 0.860 7 V CB 1.191 33.008 31.823 -0.011 0.000 0.990 7 V HN 0.734 nan 8.190 nan 0.000 0.453 8 L N 6.407 127.630 121.223 -0.000 0.000 2.276 8 L HA 0.584 4.922 4.340 -0.004 0.000 0.286 8 L C 0.085 176.945 176.870 -0.016 0.000 1.061 8 L CA -0.195 54.644 54.840 -0.002 0.000 0.807 8 L CB 0.848 42.916 42.059 0.015 0.000 1.177 8 L HN 0.606 nan 8.230 nan 0.000 0.429 9 K N 2.011 122.398 120.400 -0.022 0.000 2.512 9 K HA 0.833 5.151 4.320 -0.004 0.000 0.263 9 K C -0.353 176.228 176.600 -0.032 0.000 0.966 9 K CA -0.841 55.431 56.287 -0.026 0.000 0.851 9 K CB 2.679 35.166 32.500 -0.021 0.000 1.395 9 K HN 0.675 nan 8.250 nan 0.000 0.440 10 G N -0.542 108.239 108.800 -0.031 0.000 2.846 10 G HA2 0.101 4.058 3.960 -0.004 0.000 0.299 10 G HA3 0.101 4.058 3.960 -0.004 0.000 0.299 10 G C -0.692 174.193 174.900 -0.025 0.000 1.242 10 G CA -0.443 44.637 45.100 -0.033 0.000 0.800 10 G HN 0.369 nan 8.290 nan 0.000 0.538 11 D N -0.967 119.419 120.400 -0.023 0.000 2.323 11 D HA 0.295 4.932 4.640 -0.004 0.000 0.209 11 D C 1.311 177.603 176.300 -0.015 0.000 0.973 11 D CA 0.920 54.910 54.000 -0.016 0.000 0.874 11 D CB 0.897 41.689 40.800 -0.013 0.000 0.930 11 D HN 0.671 nan 8.370 nan 0.000 0.521 12 G N 0.736 109.525 108.800 -0.018 0.000 3.122 12 G HA2 0.392 4.350 3.960 -0.004 0.000 0.180 12 G HA3 0.392 4.350 3.960 -0.004 0.000 0.180 12 G C -1.669 173.219 174.900 -0.021 0.000 1.279 12 G CA -0.489 44.602 45.100 -0.016 0.000 0.987 12 G HN 0.102 nan 8.290 nan 0.000 0.589 13 P HA 0.149 nan 4.420 nan 0.000 0.249 13 P C 0.105 177.383 177.300 -0.037 0.000 1.229 13 P CA 0.051 63.136 63.100 -0.026 0.000 0.788 13 P CB 0.324 32.010 31.700 -0.022 0.000 1.072 14 V N 2.936 122.823 119.914 -0.045 0.000 2.470 14 V HA 0.143 4.260 4.120 -0.004 0.000 0.276 14 V C 0.500 176.565 176.094 -0.049 0.000 1.040 14 V CA 0.213 62.476 62.300 -0.061 0.000 1.008 14 V CB 0.209 31.983 31.823 -0.081 0.000 0.990 14 V HN 0.289 nan 8.190 nan 0.000 0.477 15 Q N 4.003 123.774 119.800 -0.048 0.000 2.418 15 Q HA 0.861 5.198 4.340 -0.004 0.000 0.282 15 Q C -0.500 175.478 176.000 -0.038 0.000 1.044 15 Q CA -0.875 54.906 55.803 -0.037 0.000 0.813 15 Q CB 2.837 31.557 28.738 -0.030 0.000 1.428 15 Q HN 0.764 nan 8.270 nan 0.000 0.402 16 G N 0.708 109.491 108.800 -0.029 0.000 2.488 16 G HA2 0.567 4.525 3.960 -0.004 0.000 0.301 16 G HA3 0.567 4.525 3.960 -0.004 0.000 0.301 16 G C -1.800 173.081 174.900 -0.031 0.000 1.339 16 G CA -0.859 44.221 45.100 -0.033 0.000 0.803 16 G HN 0.559 nan 8.290 nan 0.000 0.482 17 I N 0.775 121.316 120.570 -0.049 0.000 2.499 17 I HA 0.430 4.598 4.170 -0.004 0.000 0.288 17 I C -0.947 175.093 176.117 -0.127 0.000 1.048 17 I CA -0.790 60.467 61.300 -0.071 0.000 1.062 17 I CB 2.049 40.004 38.000 -0.075 0.000 1.238 17 I HN 0.152 nan 8.210 nan 0.000 0.426 18 I N 5.591 126.076 120.570 -0.142 0.000 2.436 18 I HA 0.395 4.563 4.170 -0.004 0.000 0.289 18 I C -0.411 175.440 176.117 -0.444 0.000 1.010 18 I CA -0.610 60.519 61.300 -0.285 0.000 1.098 18 I CB 1.661 39.569 38.000 -0.153 0.000 1.266 18 I HN 0.547 nan 8.210 nan 0.000 0.434 19 N N 5.697 123.899 118.700 -0.831 0.000 2.430 19 N HA 0.629 5.366 4.740 -0.004 0.000 0.298 19 N C -1.266 173.609 175.510 -1.059 0.000 1.130 19 N CA -0.289 52.174 53.050 -0.978 0.000 0.894 19 N CB 2.299 39.719 38.487 -1.778 0.000 1.209 19 N HN 0.220 nan 8.380 nan 0.000 0.503 20 F N 0.044 119.780 119.950 -0.357 0.000 2.556 20 F HA 0.380 4.903 4.527 -0.006 0.000 0.314 20 F C 0.267 176.146 175.800 0.132 0.000 1.106 20 F CA -0.762 57.220 58.000 -0.031 0.000 0.911 20 F CB 2.119 41.116 39.000 -0.005 0.000 1.190 20 F HN 0.344 nan 8.300 nan 0.000 0.448 21 E N 2.123 122.603 120.200 0.466 0.000 2.304 21 E HA 0.310 4.657 4.350 -0.004 0.000 0.277 21 E C -1.814 174.936 176.600 0.250 0.000 0.898 21 E CA -0.672 55.943 56.400 0.359 0.000 0.764 21 E CB 1.990 31.942 29.700 0.421 0.000 1.216 21 E HN 0.723 nan 8.360 nan 0.000 0.419 22 Q N 4.480 124.385 119.800 0.175 0.000 2.347 22 Q HA 0.274 4.611 4.340 -0.004 0.000 0.265 22 Q C -0.111 175.944 176.000 0.091 0.000 1.024 22 Q CA -0.367 55.512 55.803 0.126 0.000 0.731 22 Q CB 1.088 29.894 28.738 0.112 0.000 1.245 22 Q HN 0.553 nan 8.270 nan 0.000 0.472 23 K N 1.674 122.120 120.400 0.076 0.000 2.155 23 K HA -0.042 4.276 4.320 -0.004 0.000 0.203 23 K C -0.341 176.285 176.600 0.043 0.000 1.052 23 K CA 1.010 57.329 56.287 0.054 0.000 0.948 23 K CB 0.371 32.895 32.500 0.039 0.000 0.728 23 K HN 0.437 nan 8.250 nan 0.000 0.448 24 E N -0.351 119.875 120.200 0.042 0.000 2.293 24 E HA 0.311 4.659 4.350 -0.004 0.000 0.270 24 E C -1.063 175.557 176.600 0.034 0.000 0.879 24 E CA -0.242 56.178 56.400 0.033 0.000 0.756 24 E CB 1.760 31.476 29.700 0.026 0.000 1.208 24 E HN 0.182 nan 8.360 nan 0.000 0.428 25 S N 1.816 117.532 115.700 0.026 0.000 2.558 25 S HA -0.014 4.453 4.470 -0.004 0.000 0.293 25 S C 0.591 175.203 174.600 0.019 0.000 1.292 25 S CA 0.830 59.044 58.200 0.022 0.000 1.063 25 S CB -0.508 62.700 63.200 0.014 0.000 0.831 25 S HN 0.755 nan 8.310 nan 0.000 0.499 26 N N -0.044 118.667 118.700 0.019 0.000 2.690 26 N HA -0.168 4.570 4.740 -0.004 0.000 0.249 26 N C 0.622 176.148 175.510 0.027 0.000 1.125 26 N CA 0.838 53.896 53.050 0.014 0.000 0.794 26 N CB -1.112 37.372 38.487 -0.006 0.000 1.152 26 N HN 0.962 nan 8.380 nan 0.000 0.571 27 G N 0.101 108.924 108.800 0.037 0.000 2.543 27 G HA2 0.549 4.506 3.960 -0.004 0.000 0.290 27 G HA3 0.549 4.506 3.960 -0.004 0.000 0.290 27 G C -2.457 172.479 174.900 0.061 0.000 1.310 27 G CA -0.834 44.291 45.100 0.042 0.000 1.025 27 G HN -0.083 nan 8.290 nan 0.000 0.502 28 P HA 0.241 nan 4.420 nan 0.000 0.272 28 P C -0.484 176.880 177.300 0.106 0.000 1.223 28 P CA -0.320 62.828 63.100 0.080 0.000 0.784 28 P CB 1.121 32.861 31.700 0.066 0.000 0.923 29 V N 3.554 123.551 119.914 0.138 0.000 2.370 29 V HA 0.231 4.348 4.120 -0.004 0.000 0.279 29 V C 0.678 176.898 176.094 0.209 0.000 1.029 29 V CA -0.502 61.913 62.300 0.192 0.000 0.870 29 V CB 0.764 32.726 31.823 0.231 0.000 0.984 29 V HN 0.413 nan 8.190 nan 0.000 0.451 30 K N 3.365 123.906 120.400 0.234 0.000 2.234 30 K HA 0.616 4.934 4.320 -0.004 0.000 0.282 30 K C -0.994 175.840 176.600 0.390 0.000 1.039 30 K CA -0.344 56.097 56.287 0.257 0.000 0.928 30 K CB 1.634 34.239 32.500 0.175 0.000 1.039 30 K HN 0.484 nan 8.250 nan 0.000 0.470 31 V N 4.264 124.360 119.914 0.303 0.000 2.483 31 V HA 0.512 4.629 4.120 -0.004 0.000 0.297 31 V C -1.128 175.095 176.094 0.215 0.000 1.027 31 V CA -0.826 61.517 62.300 0.073 0.000 0.855 31 V CB 0.551 32.370 31.823 -0.007 0.000 0.995 31 V HN 0.941 nan 8.190 nan 0.000 0.424 32 W N 3.525 124.713 121.300 -0.188 0.000 3.248 32 W HA 0.925 5.584 4.660 -0.002 0.000 0.311 32 W C -0.198 176.252 176.519 -0.115 0.000 1.258 32 W CA -0.097 57.179 57.345 -0.115 0.000 1.191 32 W CB 1.252 30.669 29.460 -0.071 0.000 1.389 32 W HN 1.007 nan 8.180 nan 0.000 0.561 33 G N 0.459 109.243 108.800 -0.026 0.000 2.351 33 G HA2 0.444 4.401 3.960 -0.004 0.000 0.279 33 G HA3 0.444 4.401 3.960 -0.004 0.000 0.279 33 G C -1.718 173.156 174.900 -0.043 0.000 1.297 33 G CA -0.281 44.750 45.100 -0.115 0.000 0.886 33 G HN 1.036 nan 8.290 nan 0.000 0.493 34 S N -0.936 114.726 115.700 -0.063 0.000 2.540 34 S HA 0.783 5.251 4.470 -0.004 0.000 0.275 34 S C -1.028 173.532 174.600 -0.067 0.000 1.123 34 S CA -0.645 57.523 58.200 -0.054 0.000 0.907 34 S CB 0.987 64.170 63.200 -0.028 0.000 1.081 34 S HN 0.691 nan 8.310 nan 0.000 0.476 35 I N 4.447 124.969 120.570 -0.081 0.000 2.498 35 I HA 0.485 4.652 4.170 -0.004 0.000 0.290 35 I C -0.249 175.819 176.117 -0.081 0.000 1.032 35 I CA -0.804 60.446 61.300 -0.083 0.000 1.073 35 I CB 2.134 40.066 38.000 -0.113 0.000 1.251 35 I HN 0.606 nan 8.210 nan 0.000 0.426 36 K N 3.102 123.460 120.400 -0.069 0.000 2.306 36 K HA 0.830 5.148 4.320 -0.004 0.000 0.236 36 K C 0.595 177.152 176.600 -0.071 0.000 1.013 36 K CA -0.349 55.901 56.287 -0.062 0.000 0.857 36 K CB 1.904 34.379 32.500 -0.042 0.000 1.214 36 K HN 0.743 nan 8.250 nan 0.000 0.449 37 G N 0.074 108.838 108.800 -0.060 0.000 2.157 37 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.248 37 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.248 37 G C -0.212 174.641 174.900 -0.078 0.000 0.979 37 G CA 0.223 45.288 45.100 -0.057 0.000 0.650 37 G HN 0.372 nan 8.290 nan 0.000 0.529 38 L N 1.525 122.679 121.223 -0.116 0.000 2.421 38 L HA 0.576 4.914 4.340 -0.004 0.000 0.263 38 L C 1.561 178.413 176.870 -0.029 0.000 1.122 38 L CA -0.278 54.449 54.840 -0.188 0.000 0.804 38 L CB 1.074 42.908 42.059 -0.376 0.000 1.150 38 L HN 0.347 nan 8.230 nan 0.000 0.457 39 T N -1.681 112.924 114.554 0.086 0.000 2.918 39 T HA 0.092 4.439 4.350 -0.004 0.000 0.302 39 T C 0.013 174.851 174.700 0.230 0.000 1.045 39 T CA -0.751 61.447 62.100 0.164 0.000 1.114 39 T CB 0.918 69.889 68.868 0.172 0.000 0.965 39 T HN 0.630 nan 8.240 nan 0.000 0.540 40 E N 0.895 121.163 120.200 0.114 0.000 2.414 40 E HA 0.416 4.763 4.350 -0.004 0.000 0.263 40 E C 0.778 177.417 176.600 0.065 0.000 1.000 40 E CA 0.709 57.159 56.400 0.082 0.000 0.914 40 E CB -0.429 29.295 29.700 0.040 0.000 0.948 40 E HN 1.136 nan 8.360 nan 0.000 0.444 41 G N 2.230 111.061 108.800 0.052 0.000 2.352 41 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.324 41 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.324 41 G C -1.419 173.460 174.900 -0.035 0.000 1.249 41 G CA -0.607 44.484 45.100 -0.015 0.000 1.053 41 G HN 0.485 nan 8.290 nan 0.000 0.492 42 L N 1.638 122.784 121.223 -0.129 0.000 2.350 42 L HA 0.637 4.974 4.340 -0.004 0.000 0.275 42 L C 0.417 177.097 176.870 -0.318 0.000 1.099 42 L CA -0.175 54.599 54.840 -0.109 0.000 0.808 42 L CB 1.204 43.227 42.059 -0.060 0.000 1.149 42 L HN 0.611 nan 8.230 nan 0.000 0.442 43 H N 1.441 120.516 119.070 0.008 0.000 2.782 43 H HA 0.364 4.918 4.556 -0.004 0.000 0.347 43 H C -0.019 175.342 175.328 0.055 0.000 1.038 43 H CA -0.714 55.357 56.048 0.038 0.000 1.255 43 H CB 1.859 31.634 29.762 0.023 0.000 1.623 43 H HN 0.745 nan 8.280 nan 0.000 0.525 44 G N 1.463 110.360 108.800 0.163 0.000 2.554 44 G HA2 0.223 4.180 3.960 -0.004 0.000 0.238 44 G HA3 0.223 4.180 3.960 -0.004 0.000 0.238 44 G C -1.050 173.893 174.900 0.072 0.000 1.259 44 G CA 0.120 45.245 45.100 0.041 0.000 0.843 44 G HN 0.377 nan 8.290 nan 0.000 0.582 45 F N 1.560 121.295 119.950 -0.359 0.000 2.730 45 F HA 0.489 5.013 4.527 -0.006 0.000 0.335 45 F C -0.521 175.186 175.800 -0.154 0.000 1.212 45 F CA -0.908 56.987 58.000 -0.175 0.000 1.016 45 F CB 1.166 40.155 39.000 -0.018 0.000 1.290 45 F HN 0.639 nan 8.300 nan 0.000 0.495 46 H N 3.048 122.104 119.070 -0.025 0.000 2.961 46 H HA 0.658 5.211 4.556 -0.005 0.000 0.371 46 H C -1.332 173.941 175.328 -0.092 0.000 1.190 46 H CA -1.464 54.526 56.048 -0.096 0.000 1.138 46 H CB 2.326 31.987 29.762 -0.168 0.000 1.816 46 H HN 0.248 nan 8.280 nan 0.000 0.551 47 V N 2.938 122.877 119.914 0.041 0.000 2.406 47 V HA 0.113 4.231 4.120 -0.004 0.000 0.272 47 V C 0.188 176.305 176.094 0.038 0.000 1.043 47 V CA -0.391 61.928 62.300 0.032 0.000 0.915 47 V CB 0.369 32.193 31.823 0.001 0.000 0.988 47 V HN 0.708 nan 8.190 nan 0.000 0.466 48 H N 2.494 121.548 119.070 -0.027 0.000 2.508 48 H HA 0.217 4.771 4.556 -0.002 0.000 0.344 48 H C 0.741 175.989 175.328 -0.133 0.000 1.192 48 H CA -0.504 55.533 56.048 -0.018 0.000 1.290 48 H CB 2.320 32.097 29.762 0.026 0.000 1.571 48 H HN 0.713 nan 8.280 nan 0.000 0.555 49 E N 1.900 122.010 120.200 -0.150 0.000 2.077 49 E HA -0.059 4.289 4.350 -0.004 0.000 0.193 49 E C -0.484 175.809 176.600 -0.511 0.000 0.989 49 E CA 1.227 57.366 56.400 -0.435 0.000 0.800 49 E CB 0.128 29.337 29.700 -0.819 0.000 0.746 49 E HN 0.356 nan 8.360 nan 0.000 0.452 50 F N -1.090 118.869 119.950 0.015 0.000 2.450 50 F HA 0.474 4.998 4.527 -0.005 0.000 0.332 50 F C 1.196 176.973 175.800 -0.038 0.000 1.093 50 F CA -0.784 57.204 58.000 -0.021 0.000 1.003 50 F CB 1.956 40.958 39.000 0.003 0.000 1.151 50 F HN -0.067 nan 8.300 nan 0.000 0.474 51 G N 1.056 109.940 108.800 0.138 0.000 3.574 51 G HA2 0.038 3.995 3.960 -0.004 0.000 0.262 51 G HA3 0.038 3.995 3.960 -0.004 0.000 0.262 51 G C -0.831 174.098 174.900 0.049 0.000 1.231 51 G CA -0.070 45.059 45.100 0.048 0.000 1.608 51 G HN 0.508 nan 8.290 nan 0.000 0.628 52 D N 0.312 120.761 120.400 0.083 0.000 2.414 52 D HA 0.213 4.850 4.640 -0.004 0.000 0.232 52 D C -0.050 176.267 176.300 0.027 0.000 1.070 52 D CA -0.628 53.395 54.000 0.038 0.000 0.839 52 D CB 0.998 41.809 40.800 0.018 0.000 1.079 52 D HN -0.033 nan 8.370 nan 0.000 0.521 53 N N 1.714 120.416 118.700 0.004 0.000 2.338 53 N HA 0.010 4.748 4.740 -0.004 0.000 0.251 53 N C 1.344 176.847 175.510 -0.010 0.000 1.199 53 N CA 0.056 53.103 53.050 -0.005 0.000 0.879 53 N CB 0.802 39.282 38.487 -0.012 0.000 1.159 53 N HN 0.477 nan 8.380 nan 0.000 0.514 54 T N -2.542 112.006 114.554 -0.011 0.000 2.788 54 T HA -0.073 4.275 4.350 -0.004 0.000 0.268 54 T C 1.270 175.962 174.700 -0.013 0.000 1.044 54 T CA 1.100 63.190 62.100 -0.015 0.000 1.139 54 T CB 0.010 68.865 68.868 -0.022 0.000 0.867 54 T HN 0.117 nan 8.240 nan 0.000 0.454 55 A N 0.679 123.493 122.820 -0.010 0.000 2.793 55 A HA 0.734 5.052 4.320 -0.004 0.000 0.301 55 A C 1.150 178.729 177.584 -0.009 0.000 1.172 55 A CA 0.060 52.092 52.037 -0.008 0.000 0.973 55 A CB -0.759 18.237 19.000 -0.005 0.000 1.164 55 A HN 1.256 nan 8.150 nan 0.000 0.542 56 G N -1.100 107.692 108.800 -0.013 0.000 2.593 56 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.237 56 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.237 56 G C 0.908 175.793 174.900 -0.025 0.000 1.312 56 G CA -0.238 44.850 45.100 -0.020 0.000 0.896 56 G HN 0.765 nan 8.290 nan 0.000 0.574 57 C N -0.588 118.686 119.300 -0.044 0.000 2.419 57 C HA 0.097 4.554 4.460 -0.004 0.000 0.283 57 C C 3.122 178.075 174.990 -0.062 0.000 1.373 57 C CA 1.998 60.971 59.018 -0.074 0.000 1.781 57 C CB -1.430 26.240 27.740 -0.117 0.000 1.886 57 C HN 1.005 nan 8.230 nan 0.000 0.520 58 T N 0.685 115.225 114.554 -0.024 0.000 2.833 58 T HA -0.133 4.215 4.350 -0.004 0.000 0.269 58 T C 1.798 176.524 174.700 0.044 0.000 1.054 58 T CA 1.956 64.063 62.100 0.011 0.000 1.135 58 T CB -0.241 68.639 68.868 0.020 0.000 0.869 58 T HN 0.598 nan 8.240 nan 0.000 0.466 59 S N 0.790 116.512 115.700 0.036 0.000 2.507 59 S HA 0.128 4.596 4.470 -0.004 0.000 0.235 59 S C 2.195 176.882 174.600 0.145 0.000 0.988 59 S CA 0.659 58.896 58.200 0.061 0.000 0.944 59 S CB -0.294 62.919 63.200 0.022 0.000 0.762 59 S HN 0.649 nan 8.310 nan 0.000 0.526 60 A N 1.043 123.939 122.820 0.126 0.000 2.167 60 A HA 0.477 4.794 4.320 -0.004 0.000 0.214 60 A C 1.449 179.213 177.584 0.301 0.000 1.151 60 A CA 0.827 52.976 52.037 0.186 0.000 0.735 60 A CB -0.924 18.098 19.000 0.037 0.000 0.802 60 A HN 0.759 nan 8.150 nan 0.000 0.467 61 G N -0.674 108.313 108.800 0.312 0.000 2.593 61 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.237 61 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.237 61 G C -2.538 172.541 174.900 0.297 0.000 1.312 61 G CA -0.176 45.114 45.100 0.316 0.000 0.896 61 G HN 0.494 nan 8.290 nan 0.000 0.574 62 P HA 0.285 nan 4.420 nan 0.000 0.293 62 P C -0.111 177.151 177.300 -0.064 0.000 1.304 62 P CA -0.481 62.650 63.100 0.051 0.000 0.767 62 P CB 0.286 31.938 31.700 -0.079 0.000 1.247 63 H N -1.052 117.752 119.070 -0.445 0.000 2.897 63 H HA 0.002 4.555 4.556 -0.005 0.000 0.347 63 H C -0.021 175.100 175.328 -0.345 0.000 1.068 63 H CA -0.511 55.208 56.048 -0.549 0.000 1.426 63 H CB -0.008 29.466 29.762 -0.478 0.000 1.410 63 H HN 0.280 nan 8.280 nan 0.000 0.597 64 F N 3.634 123.426 119.950 -0.263 0.000 2.533 64 F HA -0.008 4.517 4.527 -0.003 0.000 0.378 64 F C 0.209 175.872 175.800 -0.228 0.000 1.070 64 F CA -0.497 57.360 58.000 -0.238 0.000 1.172 64 F CB -0.136 38.753 39.000 -0.184 0.000 1.085 64 F HN 0.467 nan 8.300 nan 0.000 0.552 65 N N 8.015 126.400 118.700 -0.525 0.000 2.687 65 N HA 0.302 5.039 4.740 -0.004 0.000 0.275 65 N C -2.123 173.123 175.510 -0.440 0.000 1.789 65 N CA -1.505 51.241 53.050 -0.507 0.000 0.806 65 N CB 0.572 38.751 38.487 -0.514 0.000 1.256 65 N HN 0.249 nan 8.380 nan 0.000 0.500 66 P HA -0.046 nan 4.420 nan 0.000 0.223 66 P C 0.824 178.009 177.300 -0.192 0.000 1.151 66 P CA 0.745 63.639 63.100 -0.343 0.000 0.787 66 P CB 0.585 32.060 31.700 -0.377 0.000 0.788 67 L N -0.883 120.218 121.223 -0.203 0.000 2.611 67 L HA 0.159 4.497 4.340 -0.004 0.000 0.229 67 L C 0.426 177.258 176.870 -0.062 0.000 1.137 67 L CA -0.051 54.734 54.840 -0.092 0.000 0.901 67 L CB -0.608 41.412 42.059 -0.066 0.000 1.098 67 L HN -0.158 nan 8.230 nan 0.000 0.456 68 S N 0.696 116.351 115.700 -0.076 0.000 3.706 68 S HA -0.137 4.330 4.470 -0.004 0.000 0.363 68 S C 0.410 175.011 174.600 0.002 0.000 0.999 68 S CA 0.528 58.705 58.200 -0.039 0.000 1.143 68 S CB -1.146 62.036 63.200 -0.030 0.000 0.902 68 S HN 0.384 nan 8.310 nan 0.000 0.476 69 R N 0.940 121.465 120.500 0.042 0.000 2.700 69 R HA 0.513 4.850 4.340 -0.004 0.000 0.253 69 R C 0.646 177.007 176.300 0.102 0.000 1.091 69 R CA -0.699 55.429 56.100 0.047 0.000 1.104 69 R CB 0.531 30.837 30.300 0.010 0.000 1.202 69 R HN 0.304 nan 8.270 nan 0.000 0.532 70 K N 0.614 121.000 120.400 -0.022 0.000 2.126 70 K HA 0.094 4.411 4.320 -0.004 0.000 0.257 70 K C -0.007 176.327 176.600 -0.443 0.000 1.007 70 K CA -0.445 55.789 56.287 -0.089 0.000 0.928 70 K CB 0.355 32.815 32.500 -0.067 0.000 1.013 70 K HN 0.433 nan 8.250 nan 0.000 0.473 71 H N -0.436 118.239 119.070 -0.658 0.000 2.848 71 H HA 0.246 4.799 4.556 -0.004 0.000 0.341 71 H C 0.050 175.165 175.328 -0.356 0.000 1.060 71 H CA 1.143 56.713 56.048 -0.796 0.000 1.444 71 H CB 0.532 30.072 29.762 -0.370 0.000 1.446 71 H HN 0.672 nan 8.280 nan 0.000 0.583 72 G N 1.839 110.085 108.800 -0.924 0.000 2.782 72 G HA2 0.503 4.460 3.960 -0.004 0.000 0.304 72 G HA3 0.503 4.460 3.960 -0.004 0.000 0.304 72 G C -0.479 174.126 174.900 -0.493 0.000 1.315 72 G CA -0.481 44.299 45.100 -0.534 0.000 0.791 72 G HN 0.893 nan 8.290 nan 0.000 0.519 73 G N -0.989 107.678 108.800 -0.222 0.000 2.511 73 G HA2 0.601 4.559 3.960 -0.004 0.000 0.316 73 G HA3 0.601 4.559 3.960 -0.004 0.000 0.316 73 G C -1.174 173.686 174.900 -0.067 0.000 1.210 73 G CA -1.022 44.014 45.100 -0.105 0.000 0.969 73 G HN 0.348 nan 8.290 nan 0.000 0.492 74 P HA -0.015 nan 4.420 nan 0.000 0.223 74 P C 1.014 178.320 177.300 0.009 0.000 1.151 74 P CA 0.885 63.995 63.100 0.017 0.000 0.787 74 P CB 0.380 32.117 31.700 0.062 0.000 0.788 75 K N -0.170 120.231 120.400 0.002 0.000 2.404 75 K HA 0.111 4.428 4.320 -0.004 0.000 0.194 75 K C 0.017 176.609 176.600 -0.013 0.000 1.023 75 K CA 0.271 56.558 56.287 0.001 0.000 1.094 75 K CB 0.082 32.585 32.500 0.005 0.000 0.841 75 K HN 0.247 nan 8.250 nan 0.000 0.523 76 D N 0.925 121.306 120.400 -0.031 0.000 2.193 76 D HA 0.037 4.674 4.640 -0.004 0.000 0.249 76 D C 0.989 177.264 176.300 -0.041 0.000 1.034 76 D CA -0.174 53.800 54.000 -0.043 0.000 0.902 76 D CB 1.810 42.567 40.800 -0.072 0.000 1.182 76 D HN 0.005 nan 8.370 nan 0.000 0.436 77 E N 0.719 120.899 120.200 -0.033 0.000 2.072 77 E HA -0.189 4.158 4.350 -0.004 0.000 0.191 77 E C 0.025 176.598 176.600 -0.045 0.000 0.985 77 E CA 0.770 57.153 56.400 -0.028 0.000 0.801 77 E CB 0.292 29.981 29.700 -0.019 0.000 0.750 77 E HN 0.262 nan 8.360 nan 0.000 0.452 78 E N 0.864 121.027 120.200 -0.061 0.000 1.996 78 E HA 0.092 4.440 4.350 -0.004 0.000 0.280 78 E C -1.012 175.502 176.600 -0.143 0.000 1.092 78 E CA -0.162 56.188 56.400 -0.083 0.000 0.862 78 E CB 0.156 29.811 29.700 -0.074 0.000 1.066 78 E HN 0.206 nan 8.360 nan 0.000 0.396 79 R N 2.012 122.418 120.500 -0.156 0.000 2.692 79 R HA 0.417 4.754 4.340 -0.004 0.000 0.269 79 R C -0.895 175.309 176.300 -0.160 0.000 1.030 79 R CA -0.950 55.006 56.100 -0.240 0.000 0.882 79 R CB 0.613 30.805 30.300 -0.181 0.000 1.250 79 R HN 0.383 nan 8.270 nan 0.000 0.465 80 H N -0.011 118.986 119.070 -0.122 0.000 2.615 80 H HA 0.089 4.643 4.556 -0.004 0.000 0.363 80 H C 1.142 176.363 175.328 -0.177 0.000 1.148 80 H CA -0.616 55.348 56.048 -0.140 0.000 1.401 80 H CB 1.506 31.237 29.762 -0.051 0.000 1.461 80 H HN 0.283 nan 8.280 nan 0.000 0.588 81 V N 2.391 122.200 119.914 -0.175 0.000 2.324 81 V HA -0.244 3.873 4.120 -0.004 0.000 0.250 81 V C 2.299 178.377 176.094 -0.027 0.000 1.060 81 V CA 2.378 64.538 62.300 -0.234 0.000 1.042 81 V CB -0.739 30.733 31.823 -0.585 0.000 0.650 81 V HN 1.081 nan 8.190 nan 0.000 0.450 82 G N -0.689 108.132 108.800 0.034 0.000 2.956 82 G HA2 -0.067 3.891 3.960 -0.004 0.000 0.207 82 G HA3 -0.067 3.891 3.960 -0.004 0.000 0.207 82 G C 0.107 175.041 174.900 0.056 0.000 1.162 82 G CA -0.060 45.091 45.100 0.085 0.000 0.796 82 G HN 0.455 nan 8.290 nan 0.000 0.527 83 D N 0.789 121.228 120.400 0.065 0.000 2.453 83 D HA 0.223 4.860 4.640 -0.004 0.000 0.223 83 D C 1.094 177.464 176.300 0.116 0.000 1.183 83 D CA -0.060 53.992 54.000 0.088 0.000 0.933 83 D CB 1.141 41.900 40.800 -0.069 0.000 1.038 83 D HN 0.118 nan 8.370 nan 0.000 0.513 84 L N 1.223 122.560 121.223 0.191 0.000 2.700 84 L HA 0.250 4.588 4.340 -0.004 0.000 0.234 84 L C 1.556 178.583 176.870 0.262 0.000 1.156 84 L CA -0.245 54.721 54.840 0.210 0.000 0.946 84 L CB -0.274 41.909 42.059 0.206 0.000 1.216 84 L HN 0.534 nan 8.230 nan 0.000 0.493 85 G N 0.958 109.901 108.800 0.238 0.000 2.527 85 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.262 85 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.262 85 G C -0.223 174.795 174.900 0.198 0.000 1.153 85 G CA -0.375 44.839 45.100 0.190 0.000 0.954 85 G HN 0.298 nan 8.290 nan 0.000 0.552 86 N N 0.018 118.801 118.700 0.138 0.000 2.240 86 N HA 0.601 5.338 4.740 -0.004 0.000 0.302 86 N C -0.144 175.370 175.510 0.007 0.000 1.106 86 N CA 0.248 53.351 53.050 0.089 0.000 0.778 86 N CB 2.479 40.999 38.487 0.055 0.000 1.431 86 N HN 1.268 nan 8.380 nan 0.000 0.479 87 V N -1.238 118.633 119.914 -0.071 0.000 2.732 87 V HA 0.721 4.838 4.120 -0.004 0.000 0.310 87 V C 0.051 176.127 176.094 -0.030 0.000 1.053 87 V CA -0.307 61.895 62.300 -0.165 0.000 0.957 87 V CB 1.602 33.168 31.823 -0.428 0.000 1.018 87 V HN 0.556 nan 8.190 nan 0.000 0.452 88 T N 3.467 118.001 114.554 -0.033 0.000 2.786 88 T HA 0.772 5.119 4.350 -0.004 0.000 0.283 88 T C 0.005 174.716 174.700 0.018 0.000 0.992 88 T CA 0.104 62.213 62.100 0.015 0.000 0.954 88 T CB 1.211 70.079 68.868 -0.001 0.000 0.934 88 T HN 1.332 nan 8.240 nan 0.000 0.440 89 A N 3.315 126.177 122.820 0.071 0.000 2.303 89 A HA 0.703 5.020 4.320 -0.004 0.000 0.317 89 A C 0.189 177.793 177.584 0.034 0.000 1.149 89 A CA -0.875 51.186 52.037 0.041 0.000 0.822 89 A CB 0.465 19.500 19.000 0.058 0.000 1.131 89 A HN 0.851 nan 8.150 nan 0.000 0.493 90 D N 1.004 121.412 120.400 0.013 0.000 2.478 90 D HA 0.208 4.845 4.640 -0.004 0.000 0.269 90 D C 0.684 176.993 176.300 0.014 0.000 1.232 90 D CA -0.498 53.508 54.000 0.011 0.000 1.059 90 D CB 0.431 41.233 40.800 0.002 0.000 1.104 90 D HN 0.219 nan 8.370 nan 0.000 0.566 91 K N -0.577 119.829 120.400 0.010 0.000 2.209 91 K HA -0.086 4.232 4.320 -0.004 0.000 0.204 91 K C 0.808 177.412 176.600 0.007 0.000 1.048 91 K CA 0.920 57.213 56.287 0.010 0.000 0.940 91 K CB -0.313 32.192 32.500 0.007 0.000 0.729 91 K HN 0.468 nan 8.250 nan 0.000 0.451 92 D N -0.364 120.038 120.400 0.002 0.000 2.363 92 D HA -0.008 4.630 4.640 -0.004 0.000 0.226 92 D C 1.101 177.397 176.300 -0.006 0.000 1.020 92 D CA 0.872 54.871 54.000 -0.002 0.000 0.892 92 D CB 0.222 41.019 40.800 -0.005 0.000 0.900 92 D HN 0.376 nan 8.370 nan 0.000 0.531 93 G N 0.155 108.952 108.800 -0.004 0.000 2.157 93 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.248 93 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.248 93 G C 0.237 175.115 174.900 -0.036 0.000 0.979 93 G CA 0.153 45.243 45.100 -0.016 0.000 0.650 93 G HN 0.290 nan 8.290 nan 0.000 0.529 94 V N 0.902 120.799 119.914 -0.028 0.000 2.394 94 V HA 0.771 4.888 4.120 -0.004 0.000 0.282 94 V C 0.608 176.678 176.094 -0.040 0.000 1.031 94 V CA -0.210 62.067 62.300 -0.038 0.000 0.881 94 V CB 1.549 33.355 31.823 -0.027 0.000 0.982 94 V HN 1.117 nan 8.190 nan 0.000 0.451 95 A N 3.682 126.463 122.820 -0.065 0.000 2.249 95 A HA 0.616 4.933 4.320 -0.004 0.000 0.314 95 A C -0.460 177.077 177.584 -0.078 0.000 1.290 95 A CA -0.589 51.403 52.037 -0.076 0.000 0.893 95 A CB 0.234 19.163 19.000 -0.118 0.000 1.165 95 A HN 0.750 nan 8.150 nan 0.000 0.530 96 D N 2.083 122.451 120.400 -0.054 0.000 2.280 96 D HA 0.401 5.038 4.640 -0.004 0.000 0.243 96 D C -0.340 175.929 176.300 -0.051 0.000 1.129 96 D CA 0.226 54.205 54.000 -0.036 0.000 0.848 96 D CB 1.688 42.482 40.800 -0.010 0.000 1.107 96 D HN 0.180 nan 8.370 nan 0.000 0.471 97 V N 1.790 121.672 119.914 -0.053 0.000 2.427 97 V HA 0.524 4.641 4.120 -0.004 0.000 0.286 97 V C 0.246 176.362 176.094 0.035 0.000 1.034 97 V CA -0.398 61.856 62.300 -0.075 0.000 0.893 97 V CB 1.680 33.400 31.823 -0.171 0.000 0.982 97 V HN 0.515 nan 8.190 nan 0.000 0.452 98 S N 5.663 121.387 115.700 0.039 0.000 2.680 98 S HA 0.674 5.141 4.470 -0.004 0.000 0.262 98 S C -1.153 173.490 174.600 0.071 0.000 1.138 98 S CA -0.386 57.865 58.200 0.086 0.000 1.072 98 S CB 0.271 63.501 63.200 0.051 0.000 1.097 98 S HN 0.556 nan 8.310 nan 0.000 0.468 99 I N 3.021 123.655 120.570 0.107 0.000 2.730 99 I HA 0.526 4.694 4.170 -0.004 0.000 0.298 99 I C -0.396 175.790 176.117 0.115 0.000 1.089 99 I CA -0.703 60.662 61.300 0.109 0.000 1.041 99 I CB 2.377 40.470 38.000 0.154 0.000 1.235 99 I HN 0.484 nan 8.210 nan 0.000 0.423 100 E N 3.172 123.429 120.200 0.095 0.000 2.187 100 E HA 0.418 4.766 4.350 -0.004 0.000 0.268 100 E C -1.673 174.989 176.600 0.104 0.000 0.896 100 E CA -0.642 55.817 56.400 0.099 0.000 0.766 100 E CB 2.780 32.520 29.700 0.066 0.000 1.142 100 E HN 0.466 nan 8.360 nan 0.000 0.408 101 D N 0.419 120.893 120.400 0.123 0.000 2.879 101 D HA 0.247 4.884 4.640 -0.004 0.000 0.236 101 D C -0.442 175.927 176.300 0.114 0.000 1.171 101 D CA -0.331 53.739 54.000 0.118 0.000 0.868 101 D CB 1.658 42.543 40.800 0.141 0.000 1.598 101 D HN 0.153 nan 8.370 nan 0.000 0.497 102 S N 1.345 117.102 115.700 0.095 0.000 2.559 102 S HA 0.100 4.567 4.470 -0.004 0.000 0.226 102 S C 1.270 175.935 174.600 0.109 0.000 1.000 102 S CA -0.262 57.992 58.200 0.091 0.000 0.948 102 S CB 0.619 63.859 63.200 0.067 0.000 0.870 102 S HN 0.403 nan 8.310 nan 0.000 0.497 103 V N 2.223 122.209 119.914 0.121 0.000 2.492 103 V HA 0.192 4.309 4.120 -0.004 0.000 0.241 103 V C 1.123 177.342 176.094 0.209 0.000 1.041 103 V CA 0.438 62.834 62.300 0.159 0.000 1.057 103 V CB -0.393 31.480 31.823 0.082 0.000 0.711 103 V HN 0.571 nan 8.190 nan 0.000 0.468 104 I N -0.937 119.726 120.570 0.155 0.000 2.993 104 I HA 0.418 4.585 4.170 -0.004 0.000 0.286 104 I C 0.145 176.367 176.117 0.176 0.000 1.215 104 I CA 0.621 62.023 61.300 0.169 0.000 1.393 104 I CB 0.651 38.741 38.000 0.150 0.000 1.371 104 I HN 0.138 nan 8.210 nan 0.000 0.602 105 S N 2.958 118.755 115.700 0.162 0.000 2.607 105 S HA 0.565 5.033 4.470 -0.004 0.000 0.273 105 S C -0.108 174.528 174.600 0.060 0.000 1.148 105 S CA -0.910 57.360 58.200 0.117 0.000 0.833 105 S CB 1.640 64.914 63.200 0.124 0.000 1.130 105 S HN 0.698 nan 8.310 nan 0.000 0.470 106 L N 2.454 123.701 121.223 0.041 0.000 2.741 106 L HA 0.373 4.710 4.340 -0.004 0.000 0.237 106 L C 0.327 177.201 176.870 0.007 0.000 1.178 106 L CA -0.109 54.730 54.840 -0.001 0.000 0.973 106 L CB -0.034 42.031 42.059 0.010 0.000 1.255 106 L HN 0.658 nan 8.230 nan 0.000 0.498 107 S N -1.837 113.879 115.700 0.027 0.000 2.625 107 S HA 0.832 5.299 4.470 -0.004 0.000 0.271 107 S C -0.005 174.619 174.600 0.039 0.000 1.161 107 S CA -0.144 58.070 58.200 0.024 0.000 0.820 107 S CB 2.076 65.287 63.200 0.019 0.000 1.137 107 S HN 0.322 nan 8.310 nan 0.000 0.470 108 G N 1.543 110.363 108.800 0.033 0.000 2.645 108 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.239 108 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.239 108 G C 0.318 175.268 174.900 0.082 0.000 1.331 108 G CA 0.620 45.742 45.100 0.037 0.000 0.890 108 G HN 1.144 nan 8.290 nan 0.000 0.572 109 D N -0.569 119.881 120.400 0.084 0.000 2.219 109 D HA -0.078 4.560 4.640 -0.004 0.000 0.205 109 D C 1.668 178.182 176.300 0.358 0.000 0.970 109 D CA 1.679 55.781 54.000 0.170 0.000 0.851 109 D CB -0.280 40.596 40.800 0.128 0.000 0.943 109 D HN 0.685 nan 8.370 nan 0.000 0.488 110 H N -0.679 118.461 119.070 0.118 0.000 2.524 110 H HA 0.126 4.680 4.556 -0.004 0.000 0.280 110 H C 0.439 175.914 175.328 0.244 0.000 1.018 110 H CA -0.778 55.380 56.048 0.182 0.000 1.165 110 H CB 0.257 30.073 29.762 0.090 0.000 1.411 110 H HN 0.085 nan 8.280 nan 0.000 0.569 111 C N 2.206 121.663 119.300 0.263 0.000 2.653 111 C HA 0.048 4.505 4.460 -0.004 0.000 0.421 111 C C 2.058 177.014 174.990 -0.056 0.000 1.334 111 C CA -0.242 58.829 59.018 0.088 0.000 1.885 111 C CB -1.082 26.676 27.740 0.031 0.000 2.645 111 C HN 0.674 nan 8.230 nan 0.000 0.601 112 I N 3.980 124.463 120.570 -0.144 0.000 3.956 112 I HA 0.358 4.526 4.170 -0.004 0.000 0.333 112 I C 0.487 176.408 176.117 -0.326 0.000 1.302 112 I CA -0.124 60.986 61.300 -0.316 0.000 1.122 112 I CB -0.306 37.531 38.000 -0.273 0.000 1.013 112 I HN 0.479 nan 8.210 nan 0.000 0.405 113 I N 3.643 124.068 120.570 -0.243 0.000 2.683 113 I HA 0.122 4.290 4.170 -0.004 0.000 0.286 113 I C 1.521 177.532 176.117 -0.177 0.000 1.175 113 I CA 1.476 62.655 61.300 -0.201 0.000 1.429 113 I CB 0.404 38.323 38.000 -0.135 0.000 1.371 113 I HN 0.557 nan 8.210 nan 0.000 0.569 114 G N 4.891 113.600 108.800 -0.153 0.000 2.179 114 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.260 114 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.260 114 G C 0.407 175.230 174.900 -0.128 0.000 0.977 114 G CA -0.203 44.829 45.100 -0.114 0.000 0.641 114 G HN 0.615 nan 8.290 nan 0.000 0.533 115 R N -0.622 119.760 120.500 -0.197 0.000 2.843 115 R HA 0.707 5.044 4.340 -0.004 0.000 0.232 115 R C -0.508 175.712 176.300 -0.133 0.000 1.305 115 R CA -0.352 55.625 56.100 -0.205 0.000 1.096 115 R CB 0.683 30.741 30.300 -0.403 0.000 1.455 115 R HN 0.112 nan 8.270 nan 0.000 0.520 116 T N 1.606 116.109 114.554 -0.084 0.000 2.797 116 T HA 0.304 4.651 4.350 -0.004 0.000 0.279 116 T C -0.915 173.771 174.700 -0.024 0.000 0.991 116 T CA -0.593 61.484 62.100 -0.038 0.000 0.979 116 T CB 1.114 69.978 68.868 -0.007 0.000 0.943 116 T HN 0.146 nan 8.240 nan 0.000 0.444 117 L N 5.246 126.447 121.223 -0.036 0.000 2.292 117 L HA 0.676 5.013 4.340 -0.004 0.000 0.284 117 L C -0.940 175.901 176.870 -0.047 0.000 1.065 117 L CA -0.123 54.686 54.840 -0.052 0.000 0.806 117 L CB 0.803 42.845 42.059 -0.028 0.000 1.175 117 L HN 0.424 nan 8.230 nan 0.000 0.431 118 V N 5.644 125.532 119.914 -0.043 0.000 2.656 118 V HA 0.516 4.634 4.120 -0.004 0.000 0.307 118 V C -0.613 175.474 176.094 -0.010 0.000 1.051 118 V CA -0.790 61.458 62.300 -0.086 0.000 0.893 118 V CB 1.940 33.626 31.823 -0.229 0.000 0.999 118 V HN 0.553 nan 8.190 nan 0.000 0.426 119 V N 4.591 124.501 119.914 -0.008 0.000 2.513 119 V HA 0.606 4.723 4.120 -0.004 0.000 0.299 119 V C -0.536 175.519 176.094 -0.064 0.000 1.035 119 V CA -0.196 62.163 62.300 0.099 0.000 0.889 119 V CB 1.536 33.439 31.823 0.133 0.000 0.988 119 V HN 0.917 nan 8.190 nan 0.000 0.440 120 H N 3.388 122.522 119.070 0.107 0.000 2.595 120 H HA 0.329 4.883 4.556 -0.002 0.000 0.346 120 H C 0.566 176.032 175.328 0.229 0.000 1.181 120 H CA -0.090 56.035 56.048 0.129 0.000 1.242 120 H CB 2.185 32.020 29.762 0.121 0.000 1.652 120 H HN 0.841 nan 8.280 nan 0.000 0.548 121 E N 1.268 121.658 120.200 0.317 0.000 2.077 121 E HA -0.096 4.251 4.350 -0.004 0.000 0.193 121 E C -0.349 176.380 176.600 0.216 0.000 0.989 121 E CA 1.167 57.730 56.400 0.270 0.000 0.800 121 E CB 0.370 30.172 29.700 0.170 0.000 0.746 121 E HN 0.413 nan 8.360 nan 0.000 0.452 122 K N -0.414 120.072 120.400 0.145 0.000 2.306 122 K HA 0.553 4.870 4.320 -0.004 0.000 0.236 122 K C -0.740 175.848 176.600 -0.021 0.000 1.013 122 K CA -0.602 55.690 56.287 0.009 0.000 0.857 122 K CB 1.671 34.190 32.500 0.031 0.000 1.214 122 K HN 0.043 nan 8.250 nan 0.000 0.449 123 A N 1.100 123.878 122.820 -0.069 0.000 2.445 123 A HA 0.019 4.336 4.320 -0.004 0.000 0.242 123 A C -0.274 177.328 177.584 0.030 0.000 1.075 123 A CA -0.002 52.017 52.037 -0.030 0.000 0.777 123 A CB 0.084 19.060 19.000 -0.040 0.000 1.013 123 A HN 0.696 nan 8.150 nan 0.000 0.493 124 D N 0.824 121.270 120.400 0.077 0.000 2.308 124 D HA 0.141 4.778 4.640 -0.004 0.000 0.251 124 D C 0.313 176.689 176.300 0.126 0.000 1.127 124 D CA -0.152 53.938 54.000 0.150 0.000 0.876 124 D CB 1.060 42.031 40.800 0.285 0.000 1.176 124 D HN 0.527 nan 8.370 nan 0.000 0.446 125 D N 3.665 124.133 120.400 0.114 0.000 2.349 125 D HA -0.056 4.582 4.640 -0.004 0.000 0.224 125 D C 1.175 177.537 176.300 0.102 0.000 1.029 125 D CA -0.059 53.991 54.000 0.084 0.000 0.879 125 D CB -0.544 40.288 40.800 0.053 0.000 0.906 125 D HN 0.557 nan 8.370 nan 0.000 0.528 126 L N -1.429 119.897 121.223 0.172 0.000 4.232 126 L HA -0.223 4.115 4.340 -0.004 0.000 0.415 126 L C 1.313 178.212 176.870 0.049 0.000 1.168 126 L CA 0.187 55.080 54.840 0.087 0.000 0.966 126 L CB -2.228 39.848 42.059 0.027 0.000 2.052 126 L HN 0.413 nan 8.230 nan 0.000 0.887 127 G N -0.514 108.381 108.800 0.160 0.000 2.159 127 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.256 127 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.256 127 G C 0.612 175.533 174.900 0.035 0.000 0.977 127 G CA 0.641 45.796 45.100 0.091 0.000 0.652 127 G HN 0.529 nan 8.290 nan 0.000 0.531 128 K N 0.059 120.480 120.400 0.035 0.000 2.373 128 K HA 0.333 4.651 4.320 -0.004 0.000 0.202 128 K C 2.234 178.844 176.600 0.016 0.000 1.025 128 K CA 0.362 56.659 56.287 0.017 0.000 1.115 128 K CB 0.527 33.035 32.500 0.013 0.000 0.858 128 K HN 0.262 nan 8.250 nan 0.000 0.525 129 G N 0.850 109.662 108.800 0.021 0.000 2.598 129 G HA2 -0.050 3.908 3.960 -0.004 0.000 0.215 129 G HA3 -0.050 3.908 3.960 -0.004 0.000 0.215 129 G C 1.072 175.976 174.900 0.008 0.000 1.131 129 G CA 0.457 45.566 45.100 0.015 0.000 0.785 129 G HN 0.377 nan 8.290 nan 0.000 0.539 130 G N 0.048 108.851 108.800 0.006 0.000 2.203 130 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.263 130 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.263 130 G C 0.202 175.102 174.900 0.000 0.000 1.012 130 G CA 0.752 45.853 45.100 0.002 0.000 0.749 130 G HN 1.044 nan 8.290 nan 0.000 0.512 131 N N -1.465 117.235 118.700 -0.001 0.000 2.453 131 N HA 0.533 5.271 4.740 -0.004 0.000 0.290 131 N C 0.677 176.182 175.510 -0.007 0.000 1.250 131 N CA -0.618 52.429 53.050 -0.004 0.000 0.815 131 N CB 0.706 39.191 38.487 -0.004 0.000 1.381 131 N HN 0.085 nan 8.380 nan 0.000 0.510 132 E N -0.254 119.940 120.200 -0.010 0.000 2.150 132 E HA -0.143 4.205 4.350 -0.004 0.000 0.193 132 E C 0.662 177.248 176.600 -0.023 0.000 0.985 132 E CA 1.090 57.481 56.400 -0.013 0.000 0.814 132 E CB 0.002 29.695 29.700 -0.012 0.000 0.752 132 E HN 0.663 nan 8.360 nan 0.000 0.466 133 E N 0.208 120.391 120.200 -0.028 0.000 2.204 133 E HA -0.137 4.211 4.350 -0.004 0.000 0.194 133 E C 2.034 178.594 176.600 -0.068 0.000 0.989 133 E CA 0.555 56.924 56.400 -0.051 0.000 0.824 133 E CB -0.014 29.660 29.700 -0.044 0.000 0.756 133 E HN 0.018 nan 8.360 nan 0.000 0.477 134 S N 0.515 116.194 115.700 -0.035 0.000 2.374 134 S HA -0.172 4.295 4.470 -0.004 0.000 0.227 134 S C 2.011 176.615 174.600 0.008 0.000 1.037 134 S CA 1.919 60.111 58.200 -0.013 0.000 1.024 134 S CB -0.328 62.879 63.200 0.013 0.000 0.861 134 S HN 0.454 nan 8.310 nan 0.000 0.456 135 T N -1.664 112.891 114.554 0.002 0.000 3.188 135 T HA 0.350 4.698 4.350 -0.004 0.000 0.250 135 T C 1.034 175.743 174.700 0.015 0.000 1.077 135 T CA -0.177 61.939 62.100 0.026 0.000 0.967 135 T CB 0.126 68.996 68.868 0.003 0.000 1.006 135 T HN 0.417 nan 8.240 nan 0.000 0.552 136 K N 0.986 121.347 120.400 -0.064 0.000 2.312 136 K HA 0.127 4.445 4.320 -0.004 0.000 0.206 136 K C 2.245 178.612 176.600 -0.389 0.000 1.121 136 K CA 0.994 57.214 56.287 -0.112 0.000 0.923 136 K CB 0.322 32.753 32.500 -0.116 0.000 1.162 136 K HN 0.390 nan 8.250 nan 0.000 0.478 137 T N -3.469 110.776 114.554 -0.515 0.000 2.954 137 T HA 0.233 4.581 4.350 -0.004 0.000 0.252 137 T C 1.426 175.680 174.700 -0.743 0.000 0.983 137 T CA 0.594 62.280 62.100 -0.691 0.000 0.941 137 T CB 0.967 69.646 68.868 -0.315 0.000 1.141 137 T HN 0.328 nan 8.240 nan 0.000 0.500 138 G N 2.501 110.961 108.800 -0.566 0.000 2.159 138 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.256 138 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.256 138 G C 0.391 175.259 174.900 -0.053 0.000 0.977 138 G CA 0.138 45.123 45.100 -0.191 0.000 0.652 138 G HN 0.671 nan 8.290 nan 0.000 0.531 139 N N -1.990 116.663 118.700 -0.079 0.000 2.754 139 N HA -0.238 4.500 4.740 -0.004 0.000 0.248 139 N C 1.255 176.763 175.510 -0.004 0.000 1.093 139 N CA 1.482 54.517 53.050 -0.026 0.000 0.699 139 N CB -1.407 37.076 38.487 -0.008 0.000 1.016 139 N HN 1.618 nan 8.380 nan 0.000 0.552 140 A N -0.213 122.588 122.820 -0.031 0.000 2.238 140 A HA 0.472 4.789 4.320 -0.004 0.000 0.208 140 A C 1.583 179.217 177.584 0.084 0.000 1.177 140 A CA 1.468 53.487 52.037 -0.029 0.000 0.804 140 A CB -0.168 18.711 19.000 -0.202 0.000 0.823 140 A HN 1.171 nan 8.150 nan 0.000 0.482 141 G N -0.130 108.736 108.800 0.109 0.000 2.562 141 G HA2 -0.141 3.816 3.960 -0.004 0.000 0.250 141 G HA3 -0.141 3.816 3.960 -0.004 0.000 0.250 141 G C 0.446 175.523 174.900 0.296 0.000 1.269 141 G CA 0.379 45.577 45.100 0.164 0.000 0.919 141 G HN 1.813 nan 8.290 nan 0.000 0.574 142 S N -0.034 115.792 115.700 0.209 0.000 2.573 142 S HA 0.466 4.934 4.470 -0.004 0.000 0.277 142 S C 0.580 175.252 174.600 0.120 0.000 1.346 142 S CA 0.574 58.866 58.200 0.154 0.000 1.034 142 S CB 0.688 63.940 63.200 0.087 0.000 0.879 142 S HN 0.788 nan 8.310 nan 0.000 0.528 143 R N 2.430 122.915 120.500 -0.025 0.000 2.210 143 R HA 0.318 4.656 4.340 -0.004 0.000 0.338 143 R C 0.543 176.764 176.300 -0.131 0.000 1.062 143 R CA -0.284 55.676 56.100 -0.233 0.000 0.902 143 R CB 0.341 30.494 30.300 -0.245 0.000 1.050 143 R HN 0.677 nan 8.270 nan 0.000 0.461 144 L N 1.436 122.587 121.223 -0.120 0.000 2.249 144 L HA 0.243 4.581 4.340 -0.004 0.000 0.207 144 L C 0.809 177.636 176.870 -0.072 0.000 1.090 144 L CA 0.443 55.243 54.840 -0.066 0.000 0.802 144 L CB 0.100 42.132 42.059 -0.045 0.000 0.947 144 L HN 0.621 nan 8.230 nan 0.000 0.453 145 A N -0.906 121.861 122.820 -0.090 0.000 2.612 145 A HA 0.623 4.940 4.320 -0.004 0.000 0.293 145 A C -1.245 176.294 177.584 -0.075 0.000 1.075 145 A CA -0.519 51.478 52.037 -0.068 0.000 0.680 145 A CB 1.334 20.306 19.000 -0.048 0.000 1.279 145 A HN 0.229 nan 8.150 nan 0.000 0.411 146 C N -0.852 118.414 119.300 -0.058 0.000 3.321 146 C HA 1.052 5.509 4.460 -0.004 0.000 0.329 146 C C 0.041 175.012 174.990 -0.032 0.000 1.394 146 C CA 0.067 59.052 59.018 -0.056 0.000 1.291 146 C CB 1.205 28.890 27.740 -0.092 0.000 1.606 146 C HN 2.532 nan 8.230 nan 0.000 0.463 147 G N 0.068 108.853 108.800 -0.024 0.000 2.646 147 G HA2 0.625 4.582 3.960 -0.004 0.000 0.291 147 G HA3 0.625 4.582 3.960 -0.004 0.000 0.291 147 G C -1.650 173.237 174.900 -0.021 0.000 1.445 147 G CA -0.471 44.620 45.100 -0.016 0.000 0.814 147 G HN 1.337 nan 8.290 nan 0.000 0.495 148 V N 1.121 121.020 119.914 -0.024 0.000 2.583 148 V HA 0.303 4.421 4.120 -0.004 0.000 0.287 148 V C 0.526 176.591 176.094 -0.049 0.000 1.051 148 V CA -0.308 61.969 62.300 -0.039 0.000 1.010 148 V CB 1.259 33.061 31.823 -0.034 0.000 0.988 148 V HN 0.531 nan 8.190 nan 0.000 0.478 149 I N 4.301 124.816 120.570 -0.092 0.000 2.379 149 I HA 0.441 4.608 4.170 -0.004 0.000 0.290 149 I C 0.954 177.000 176.117 -0.119 0.000 1.063 149 I CA 0.539 61.759 61.300 -0.134 0.000 1.351 149 I CB 0.698 38.520 38.000 -0.297 0.000 1.410 149 I HN 0.746 nan 8.210 nan 0.000 0.505 150 G N 6.451 115.207 108.800 -0.074 0.000 2.454 150 G HA2 0.674 4.632 3.960 -0.004 0.000 0.329 150 G HA3 0.674 4.632 3.960 -0.004 0.000 0.329 150 G C -0.477 174.396 174.900 -0.045 0.000 1.177 150 G CA -0.816 44.252 45.100 -0.054 0.000 0.951 150 G HN 0.469 nan 8.290 nan 0.000 0.485 151 I N 1.207 121.756 120.570 -0.035 0.000 2.618 151 I HA 0.336 4.504 4.170 -0.004 0.000 0.284 151 I C 0.918 177.034 176.117 -0.001 0.000 1.146 151 I CA 0.152 61.441 61.300 -0.018 0.000 1.425 151 I CB 1.085 39.076 38.000 -0.015 0.000 1.383 151 I HN 0.495 nan 8.210 nan 0.000 0.562 152 A N 6.319 129.148 122.820 0.014 0.000 2.322 152 A HA 0.584 4.902 4.320 -0.004 0.000 0.327 152 A C -0.316 177.287 177.584 0.031 0.000 1.134 152 A CA -0.719 51.332 52.037 0.023 0.000 0.831 152 A CB 1.140 20.160 19.000 0.032 0.000 1.288 152 A HN 0.754 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.818 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481