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 1yh9_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 2 H N 3.483 122.531 119.070 -0.037 0.000 4.637 2 H HA 0.043 4.598 4.556 -0.002 0.000 0.182 2 H C -0.853 174.450 175.328 -0.041 0.000 0.980 2 H CA 0.646 56.673 56.048 -0.035 0.000 1.427 2 H CB 0.247 29.992 29.762 -0.028 0.000 1.639 2 H HN 0.415 nan 8.280 nan 0.000 0.839 3 L N 4.857 125.938 121.223 -0.237 0.000 2.305 3 L HA 0.153 4.492 4.340 -0.002 0.000 0.284 3 L C 0.579 177.280 176.870 -0.282 0.000 1.013 3 L CA -0.445 54.261 54.840 -0.223 0.000 0.819 3 L CB 1.665 43.634 42.059 -0.150 0.000 1.227 3 L HN 0.546 nan 8.230 nan 0.000 0.417 4 T N 2.138 116.525 114.554 -0.278 0.000 2.813 4 T HA 0.285 4.633 4.350 -0.002 0.000 0.297 4 T C -1.682 172.932 174.700 -0.143 0.000 1.036 4 T CA -1.205 60.764 62.100 -0.219 0.000 1.044 4 T CB 0.782 69.553 68.868 -0.162 0.000 0.993 4 T HN 0.505 nan 8.240 nan 0.000 0.535 5 P HA -0.144 nan 4.420 nan 0.000 0.216 5 P C 1.407 178.663 177.300 -0.074 0.000 1.153 5 P CA 1.149 64.198 63.100 -0.084 0.000 0.858 5 P CB 0.118 31.779 31.700 -0.065 0.000 0.789 6 E N 0.296 120.455 120.200 -0.068 0.000 2.110 6 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 6 E C 2.076 178.636 176.600 -0.065 0.000 0.988 6 E CA 1.112 57.479 56.400 -0.055 0.000 0.804 6 E CB -0.340 29.333 29.700 -0.045 0.000 0.745 6 E HN 0.465 nan 8.360 nan 0.000 0.458 7 E N 0.398 120.548 120.200 -0.084 0.000 2.072 7 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 7 E C 2.099 178.626 176.600 -0.121 0.000 0.985 7 E CA 0.954 57.294 56.400 -0.099 0.000 0.801 7 E CB -0.032 29.603 29.700 -0.108 0.000 0.750 7 E HN 0.033 nan 8.360 nan 0.000 0.452 8 K N 0.985 121.314 120.400 -0.119 0.000 2.057 8 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 8 K C 2.316 178.858 176.600 -0.097 0.000 1.049 8 K CA 1.707 57.920 56.287 -0.123 0.000 0.931 8 K CB -0.093 32.340 32.500 -0.112 0.000 0.714 8 K HN 0.083 nan 8.250 nan 0.000 0.440 9 S N -0.171 115.487 115.700 -0.069 0.000 2.406 9 S HA -0.021 4.447 4.470 -0.002 0.000 0.228 9 S C 2.155 176.740 174.600 -0.026 0.000 1.020 9 S CA 0.731 58.907 58.200 -0.041 0.000 0.965 9 S CB -0.255 62.926 63.200 -0.031 0.000 0.798 9 S HN 0.369 nan 8.310 nan 0.000 0.488 10 A N 1.573 124.370 122.820 -0.039 0.000 1.877 10 A HA 0.056 4.375 4.320 -0.002 0.000 0.216 10 A C 2.433 180.020 177.584 0.005 0.000 1.186 10 A CA 1.739 53.766 52.037 -0.016 0.000 0.620 10 A CB -1.254 17.727 19.000 -0.031 0.000 0.822 10 A HN 0.467 nan 8.150 nan 0.000 0.443 11 V N -0.424 119.430 119.914 -0.101 0.000 2.287 11 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 11 V C 2.786 178.914 176.094 0.057 0.000 1.053 11 V CA 2.577 64.749 62.300 -0.214 0.000 1.027 11 V CB -1.143 30.400 31.823 -0.467 0.000 0.646 11 V HN 0.616 nan 8.190 nan 0.000 0.447 12 T N -0.008 114.561 114.554 0.026 0.000 2.737 12 T HA -0.118 4.230 4.350 -0.002 0.000 0.265 12 T C 2.056 176.849 174.700 0.156 0.000 1.038 12 T CA 1.492 63.655 62.100 0.105 0.000 1.144 12 T CB -0.451 68.434 68.868 0.028 0.000 0.866 12 T HN 0.569 nan 8.240 nan 0.000 0.434 13 A N 1.505 124.380 122.820 0.092 0.000 1.869 13 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 13 A C 2.256 179.898 177.584 0.096 0.000 1.203 13 A CA 1.836 53.919 52.037 0.076 0.000 0.638 13 A CB -1.125 17.899 19.000 0.041 0.000 0.831 13 A HN 0.415 nan 8.150 nan 0.000 0.450 14 L N -1.305 119.988 121.223 0.117 0.000 2.012 14 L HA -0.169 4.169 4.340 -0.002 0.000 0.210 14 L C 2.365 179.318 176.870 0.138 0.000 1.073 14 L CA 2.020 56.884 54.840 0.040 0.000 0.748 14 L CB -0.547 41.578 42.059 0.109 0.000 0.891 14 L HN 0.686 nan 8.230 nan 0.000 0.431 15 W N 0.233 121.615 121.300 0.138 0.000 2.364 15 W HA -0.193 4.465 4.660 -0.003 0.000 0.281 15 W C 1.979 178.577 176.519 0.132 0.000 1.219 15 W CA 1.253 58.706 57.345 0.180 0.000 1.220 15 W CB -0.350 29.233 29.460 0.205 0.000 1.127 15 W HN 0.407 nan 8.180 nan 0.000 0.556 16 G N 0.768 109.672 108.800 0.173 0.000 2.440 16 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.218 16 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.218 16 G C 1.473 176.382 174.900 0.014 0.000 1.154 16 G CA 0.933 46.082 45.100 0.082 0.000 0.767 16 G HN 0.263 nan 8.290 nan 0.000 0.552 17 K N -0.104 120.317 120.400 0.035 0.000 2.486 17 K HA 0.156 4.474 4.320 -0.002 0.000 0.194 17 K C 0.266 176.927 176.600 0.102 0.000 1.033 17 K CA -0.276 56.075 56.287 0.106 0.000 1.004 17 K CB 0.404 33.044 32.500 0.233 0.000 0.798 17 K HN 0.166 nan 8.250 nan 0.000 0.495 18 V N 2.879 122.738 119.914 -0.091 0.000 2.555 18 V HA -0.010 4.109 4.120 -0.002 0.000 0.286 18 V C 0.315 176.259 176.094 -0.250 0.000 1.044 18 V CA -0.730 61.419 62.300 -0.253 0.000 1.026 18 V CB 0.948 32.261 31.823 -0.850 0.000 0.981 18 V HN 0.235 nan 8.190 nan 0.000 0.480 19 N N 4.291 122.886 118.700 -0.175 0.000 2.482 19 N HA 0.066 4.804 4.740 -0.002 0.000 0.242 19 N C 0.947 176.372 175.510 -0.142 0.000 1.100 19 N CA -0.032 52.946 53.050 -0.121 0.000 0.946 19 N CB 1.442 39.887 38.487 -0.070 0.000 1.227 19 N HN 0.569 nan 8.380 nan 0.000 0.508 20 V N 1.164 121.003 119.914 -0.126 0.000 2.392 20 V HA -0.199 3.919 4.120 -0.002 0.000 0.249 20 V C 1.406 177.485 176.094 -0.025 0.000 1.059 20 V CA 1.625 63.887 62.300 -0.065 0.000 1.051 20 V CB -0.384 31.469 31.823 0.050 0.000 0.658 20 V HN 0.320 nan 8.190 nan 0.000 0.455 21 D N 1.194 121.582 120.400 -0.020 0.000 2.088 21 D HA -0.216 4.423 4.640 -0.002 0.000 0.191 21 D C 2.312 178.599 176.300 -0.023 0.000 0.992 21 D CA 2.318 56.312 54.000 -0.010 0.000 0.831 21 D CB -0.485 40.311 40.800 -0.007 0.000 0.973 21 D HN 0.890 nan 8.370 nan 0.000 0.447 22 E N 0.648 120.829 120.200 -0.033 0.000 2.204 22 E HA -0.108 4.240 4.350 -0.002 0.000 0.194 22 E C 1.999 178.560 176.600 -0.064 0.000 0.989 22 E CA 0.802 57.186 56.400 -0.027 0.000 0.824 22 E CB -0.140 29.562 29.700 0.003 0.000 0.756 22 E HN 0.090 nan 8.360 nan 0.000 0.477 23 V N 1.511 121.351 119.914 -0.123 0.000 2.379 23 V HA -0.108 4.011 4.120 -0.002 0.000 0.245 23 V C 2.532 178.555 176.094 -0.117 0.000 1.044 23 V CA 1.863 64.040 62.300 -0.204 0.000 1.036 23 V CB -0.665 30.991 31.823 -0.278 0.000 0.664 23 V HN 0.541 nan 8.190 nan 0.000 0.453 24 G N 0.023 108.789 108.800 -0.056 0.000 2.422 24 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.218 24 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.218 24 G C 1.607 176.500 174.900 -0.013 0.000 1.146 24 G CA 0.927 46.016 45.100 -0.018 0.000 0.769 24 G HN 0.575 nan 8.290 nan 0.000 0.547 25 G N 0.227 109.019 108.800 -0.014 0.000 2.402 25 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.216 25 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.216 25 G C 1.597 176.484 174.900 -0.023 0.000 1.162 25 G CA 0.882 45.978 45.100 -0.008 0.000 0.777 25 G HN 0.411 nan 8.290 nan 0.000 0.539 26 E N 0.595 120.773 120.200 -0.037 0.000 2.077 26 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 26 E C 2.952 179.519 176.600 -0.055 0.000 0.989 26 E CA 1.053 57.428 56.400 -0.041 0.000 0.800 26 E CB -0.190 29.478 29.700 -0.053 0.000 0.746 26 E HN 0.374 nan 8.360 nan 0.000 0.452 27 A N 1.094 123.875 122.820 -0.065 0.000 1.873 27 A HA -0.145 4.174 4.320 -0.002 0.000 0.215 27 A C 2.179 179.741 177.584 -0.036 0.000 1.186 27 A CA 1.011 53.012 52.037 -0.060 0.000 0.616 27 A CB -0.541 18.414 19.000 -0.074 0.000 0.823 27 A HN 0.224 nan 8.150 nan 0.000 0.442 28 L N 0.058 121.266 121.223 -0.025 0.000 2.056 28 L HA 0.048 4.387 4.340 -0.002 0.000 0.207 28 L C 2.392 179.221 176.870 -0.067 0.000 1.078 28 L CA 2.169 56.992 54.840 -0.028 0.000 0.749 28 L CB -1.010 41.051 42.059 0.003 0.000 0.901 28 L HN 0.306 nan 8.230 nan 0.000 0.433 29 G N -0.685 108.081 108.800 -0.056 0.000 2.459 29 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.217 29 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.217 29 G C 1.776 176.633 174.900 -0.071 0.000 1.183 29 G CA 0.896 45.959 45.100 -0.062 0.000 0.776 29 G HN 0.365 nan 8.290 nan 0.000 0.552 30 R N -0.525 119.934 120.500 -0.069 0.000 2.091 30 R HA -0.050 4.288 4.340 -0.002 0.000 0.238 30 R C 2.566 178.818 176.300 -0.081 0.000 1.136 30 R CA 1.276 57.324 56.100 -0.086 0.000 0.959 30 R CB -0.575 29.674 30.300 -0.085 0.000 0.856 30 R HN 0.380 nan 8.270 nan 0.000 0.437 31 L N 1.203 122.405 121.223 -0.035 0.000 2.021 31 L HA -0.221 4.117 4.340 -0.002 0.000 0.215 31 L C 1.942 178.788 176.870 -0.040 0.000 1.074 31 L CA 1.798 56.650 54.840 0.020 0.000 0.760 31 L CB -0.316 41.759 42.059 0.027 0.000 0.889 31 L HN 0.175 nan 8.230 nan 0.000 0.433 32 L N -1.877 119.299 121.223 -0.079 0.000 2.201 32 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 32 L C 2.295 179.100 176.870 -0.108 0.000 1.105 32 L CA 0.688 55.473 54.840 -0.091 0.000 0.775 32 L CB -0.551 41.447 42.059 -0.102 0.000 0.913 32 L HN 0.181 nan 8.230 nan 0.000 0.440 33 V N -1.067 118.775 119.914 -0.121 0.000 2.500 33 V HA -0.118 4.001 4.120 -0.002 0.000 0.243 33 V C 2.306 178.276 176.094 -0.208 0.000 1.039 33 V CA 0.854 63.075 62.300 -0.131 0.000 1.053 33 V CB 0.442 32.199 31.823 -0.111 0.000 0.695 33 V HN 0.139 nan 8.190 nan 0.000 0.463 34 V N -1.308 118.420 119.914 -0.310 0.000 2.453 34 V HA -0.102 4.017 4.120 -0.002 0.000 0.247 34 V C 0.786 176.401 176.094 -0.798 0.000 1.048 34 V CA 1.334 63.297 62.300 -0.562 0.000 1.049 34 V CB -0.527 30.845 31.823 -0.752 0.000 0.672 34 V HN 0.617 nan 8.190 nan 0.000 0.457 35 Y N -0.916 119.149 120.300 -0.392 0.000 2.658 35 Y HA 0.396 4.944 4.550 -0.003 0.000 0.362 35 Y C -1.827 173.541 175.900 -0.887 0.000 1.017 35 Y CA -2.967 54.589 58.100 -0.908 0.000 1.134 35 Y CB 0.290 38.143 38.460 -1.011 0.000 1.144 35 Y HN 0.180 nan 8.280 nan 0.000 0.655 36 P HA -0.231 nan 4.420 nan 0.000 0.217 36 P C 1.301 178.596 177.300 -0.008 0.000 1.148 36 P CA 2.003 65.043 63.100 -0.100 0.000 0.834 36 P CB -0.075 31.650 31.700 0.042 0.000 0.783 37 W N -0.225 121.128 121.300 0.088 0.000 2.525 37 W HA -0.063 4.595 4.660 -0.003 0.000 0.259 37 W C 1.310 177.874 176.519 0.076 0.000 1.253 37 W CA 1.315 58.692 57.345 0.054 0.000 1.262 37 W CB -2.423 27.061 29.460 0.040 0.000 1.122 37 W HN -0.050 nan 8.180 nan 0.000 0.607 38 T N -1.576 112.892 114.554 -0.144 0.000 3.308 38 T HA -0.016 4.333 4.350 -0.002 0.000 0.255 38 T C 1.325 176.190 174.700 0.274 0.000 1.162 38 T CA 0.935 63.114 62.100 0.131 0.000 1.031 38 T CB -0.362 68.541 68.868 0.058 0.000 0.973 38 T HN 0.494 nan 8.240 nan 0.000 0.544 39 Q N 0.819 120.711 119.800 0.154 0.000 2.331 39 Q HA 0.052 4.391 4.340 -0.002 0.000 0.203 39 Q C 2.511 178.579 176.000 0.113 0.000 0.944 39 Q CA 0.457 56.371 55.803 0.185 0.000 0.892 39 Q CB -0.067 28.725 28.738 0.090 0.000 0.983 39 Q HN 0.743 nan 8.270 nan 0.000 0.482 40 R N -0.145 120.317 120.500 -0.064 0.000 2.261 40 R HA -0.144 4.195 4.340 -0.002 0.000 0.236 40 R C 0.753 176.778 176.300 -0.458 0.000 1.141 40 R CA 1.364 57.287 56.100 -0.296 0.000 1.001 40 R CB -0.322 29.697 30.300 -0.469 0.000 0.866 40 R HN 0.165 nan 8.270 nan 0.000 0.468 41 F N -0.547 119.301 119.950 -0.170 0.000 2.749 41 F HA 0.268 4.795 4.527 0.000 0.000 0.300 41 F C 0.412 175.684 175.800 -0.881 0.000 1.103 41 F CA -0.116 57.564 58.000 -0.533 0.000 1.342 41 F CB 0.423 38.973 39.000 -0.750 0.000 1.098 41 F HN -0.119 nan 8.300 nan 0.000 0.586 42 F N -0.132 119.723 119.950 -0.158 0.000 2.841 42 F HA 0.190 4.715 4.527 -0.003 0.000 0.358 42 F C 1.629 177.281 175.800 -0.247 0.000 1.261 42 F CA -0.729 57.002 58.000 -0.448 0.000 1.233 42 F CB -0.534 38.109 39.000 -0.595 0.000 1.008 42 F HN 0.011 nan 8.300 nan 0.000 0.507 43 E N -0.240 119.945 120.200 -0.025 0.000 2.265 43 E HA -0.190 4.158 4.350 -0.002 0.000 0.196 43 E C 1.870 178.522 176.600 0.087 0.000 0.996 43 E CA 1.509 57.929 56.400 0.033 0.000 0.832 43 E CB -0.211 29.489 29.700 -0.000 0.000 0.756 43 E HN 0.375 nan 8.360 nan 0.000 0.491 44 S N -0.339 115.419 115.700 0.096 0.000 2.561 44 S HA -0.006 4.463 4.470 -0.002 0.000 0.225 44 S C 1.241 176.073 174.600 0.386 0.000 0.977 44 S CA -0.142 58.175 58.200 0.194 0.000 0.926 44 S CB -0.331 62.979 63.200 0.183 0.000 0.769 44 S HN 0.196 nan 8.310 nan 0.000 0.533 45 F N 2.586 122.595 119.950 0.098 0.000 2.780 45 F HA 0.413 4.939 4.527 -0.002 0.000 0.299 45 F C 1.909 177.741 175.800 0.053 0.000 1.146 45 F CA -0.360 57.691 58.000 0.085 0.000 1.428 45 F CB -0.534 38.530 39.000 0.106 0.000 1.115 45 F HN 0.512 nan 8.300 nan 0.000 0.583 46 G N 0.026 108.959 108.800 0.222 0.000 2.464 46 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.216 46 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.216 46 G C -0.890 174.071 174.900 0.102 0.000 1.186 46 G CA -0.419 44.755 45.100 0.123 0.000 1.010 46 G HN 0.138 nan 8.290 nan 0.000 0.585 47 D N 1.007 121.448 120.400 0.068 0.000 2.371 47 D HA 0.474 5.113 4.640 -0.002 0.000 0.256 47 D C 1.091 177.422 176.300 0.052 0.000 1.193 47 D CA 0.201 54.232 54.000 0.050 0.000 0.881 47 D CB 0.251 41.071 40.800 0.032 0.000 1.143 47 D HN 0.513 nan 8.370 nan 0.000 0.473 48 L N 2.898 124.150 121.223 0.048 0.000 3.366 48 L HA 0.094 4.433 4.340 -0.002 0.000 0.304 48 L C 1.674 178.557 176.870 0.022 0.000 1.292 48 L CA -0.200 54.662 54.840 0.037 0.000 1.012 48 L CB 0.286 42.376 42.059 0.051 0.000 1.414 48 L HN 0.320 nan 8.230 nan 0.000 0.603 49 S N -1.547 114.164 115.700 0.019 0.000 2.428 49 S HA -0.021 4.447 4.470 -0.002 0.000 0.230 49 S C 1.079 175.682 174.600 0.005 0.000 1.014 49 S CA 0.847 59.055 58.200 0.014 0.000 0.957 49 S CB -0.332 62.876 63.200 0.014 0.000 0.784 49 S HN 0.517 nan 8.310 nan 0.000 0.499 50 T N -2.462 112.092 114.554 0.000 0.000 2.887 50 T HA 0.581 4.930 4.350 -0.002 0.000 0.292 50 T C -2.678 172.013 174.700 -0.015 0.000 1.087 50 T CA -1.911 60.184 62.100 -0.008 0.000 1.009 50 T CB 1.516 70.380 68.868 -0.007 0.000 1.203 50 T HN -0.222 nan 8.240 nan 0.000 0.518 51 P HA -0.072 nan 4.420 nan 0.000 0.214 51 P C 0.930 178.214 177.300 -0.026 0.000 1.163 51 P CA 1.237 64.318 63.100 -0.032 0.000 0.889 51 P CB -0.041 31.636 31.700 -0.038 0.000 0.790 52 D N -0.938 119.450 120.400 -0.020 0.000 2.144 52 D HA -0.115 4.524 4.640 -0.002 0.000 0.199 52 D C 1.984 178.277 176.300 -0.012 0.000 0.984 52 D CA 1.495 55.485 54.000 -0.017 0.000 0.834 52 D CB -0.841 39.951 40.800 -0.014 0.000 0.955 52 D HN 0.078 nan 8.370 nan 0.000 0.465 53 A N 0.540 123.355 122.820 -0.008 0.000 1.902 53 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 53 A C 2.520 180.104 177.584 0.000 0.000 1.181 53 A CA 1.292 53.328 52.037 -0.001 0.000 0.623 53 A CB -0.703 18.300 19.000 0.006 0.000 0.818 53 A HN 0.153 nan 8.150 nan 0.000 0.443 54 V N -0.081 119.830 119.914 -0.006 0.000 2.270 54 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 54 V C 2.661 178.745 176.094 -0.016 0.000 1.043 54 V CA 1.953 64.248 62.300 -0.009 0.000 1.014 54 V CB -0.633 31.175 31.823 -0.025 0.000 0.645 54 V HN 0.497 nan 8.190 nan 0.000 0.447 55 M N 0.530 120.117 119.600 -0.022 0.000 2.213 55 M HA -0.035 4.444 4.480 -0.002 0.000 0.263 55 M C 2.122 178.411 176.300 -0.017 0.000 1.062 55 M CA 1.911 57.197 55.300 -0.023 0.000 1.105 55 M CB -1.631 30.954 32.600 -0.026 0.000 1.385 55 M HN 0.449 nan 8.290 nan 0.000 0.417 56 G N -0.194 108.597 108.800 -0.015 0.000 2.838 56 G HA2 -0.082 3.876 3.960 -0.002 0.000 0.210 56 G HA3 -0.082 3.876 3.960 -0.002 0.000 0.210 56 G C 0.720 175.610 174.900 -0.016 0.000 1.153 56 G CA -0.268 44.823 45.100 -0.014 0.000 0.778 56 G HN 0.392 nan 8.290 nan 0.000 0.539 57 N N 1.428 120.120 118.700 -0.013 0.000 2.365 57 N HA 0.037 4.776 4.740 -0.002 0.000 0.265 57 N C -1.436 174.050 175.510 -0.040 0.000 1.288 57 N CA -1.007 52.033 53.050 -0.017 0.000 0.869 57 N CB 1.866 40.355 38.487 0.004 0.000 1.071 57 N HN -0.041 nan 8.380 nan 0.000 0.480 58 P HA -0.066 nan 4.420 nan 0.000 0.219 58 P C 0.830 178.062 177.300 -0.113 0.000 1.150 58 P CA 1.303 64.364 63.100 -0.065 0.000 0.814 58 P CB 0.359 32.024 31.700 -0.058 0.000 0.787 59 K N -0.605 119.675 120.400 -0.201 0.000 2.155 59 K HA -0.016 4.302 4.320 -0.002 0.000 0.203 59 K C 1.934 178.308 176.600 -0.377 0.000 1.052 59 K CA 0.874 56.906 56.287 -0.426 0.000 0.948 59 K CB -0.630 31.401 32.500 -0.780 0.000 0.728 59 K HN 0.014 nan 8.250 nan 0.000 0.448 60 V N 1.892 121.714 119.914 -0.153 0.000 2.307 60 V HA -0.247 3.872 4.120 -0.002 0.000 0.245 60 V C 2.089 178.203 176.094 0.033 0.000 1.045 60 V CA 1.712 64.029 62.300 0.029 0.000 1.024 60 V CB -0.309 31.530 31.823 0.027 0.000 0.651 60 V HN 0.280 nan 8.190 nan 0.000 0.449 61 K N 0.074 120.468 120.400 -0.009 0.000 2.026 61 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 61 K C 2.309 178.916 176.600 0.012 0.000 1.048 61 K CA 1.475 57.762 56.287 -0.001 0.000 0.929 61 K CB -0.424 32.066 32.500 -0.016 0.000 0.713 61 K HN 0.463 nan 8.250 nan 0.000 0.439 62 A N 0.621 123.437 122.820 -0.007 0.000 1.902 62 A HA -0.223 4.095 4.320 -0.002 0.000 0.217 62 A C 1.915 179.537 177.584 0.064 0.000 1.181 62 A CA 1.784 53.826 52.037 0.008 0.000 0.623 62 A CB -0.716 18.269 19.000 -0.025 0.000 0.818 62 A HN 0.379 nan 8.150 nan 0.000 0.443 63 H N -0.670 118.417 119.070 0.030 0.000 2.395 63 H HA 0.048 4.603 4.556 -0.002 0.000 0.299 63 H C 2.169 177.578 175.328 0.135 0.000 1.070 63 H CA 1.574 57.712 56.048 0.149 0.000 1.356 63 H CB -0.348 29.625 29.762 0.351 0.000 1.401 63 H HN 0.373 nan 8.280 nan 0.000 0.524 64 G N 0.481 109.364 108.800 0.139 0.000 2.442 64 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.219 64 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.219 64 G C 1.656 176.574 174.900 0.030 0.000 1.141 64 G CA 0.873 46.017 45.100 0.074 0.000 0.763 64 G HN 0.459 nan 8.290 nan 0.000 0.554 65 K N 0.488 120.901 120.400 0.022 0.000 2.097 65 K HA -0.056 4.262 4.320 -0.002 0.000 0.206 65 K C 2.373 178.986 176.600 0.022 0.000 1.049 65 K CA 1.367 57.669 56.287 0.024 0.000 0.933 65 K CB -0.200 32.311 32.500 0.019 0.000 0.717 65 K HN 0.241 nan 8.250 nan 0.000 0.442 66 K N 0.288 120.668 120.400 -0.033 0.000 2.025 66 K HA -0.086 4.232 4.320 -0.002 0.000 0.207 66 K C 1.992 178.578 176.600 -0.023 0.000 1.049 66 K CA 1.294 57.543 56.287 -0.062 0.000 0.933 66 K CB 0.027 32.405 32.500 -0.204 0.000 0.714 66 K HN 0.006 nan 8.250 nan 0.000 0.438 67 V N 1.718 121.604 119.914 -0.047 0.000 2.343 67 V HA -0.247 3.871 4.120 -0.002 0.000 0.247 67 V C 2.256 178.441 176.094 0.152 0.000 1.051 67 V CA 1.450 63.790 62.300 0.067 0.000 1.036 67 V CB -0.234 31.645 31.823 0.093 0.000 0.654 67 V HN 0.374 nan 8.190 nan 0.000 0.451 68 L N -0.081 121.225 121.223 0.138 0.000 2.109 68 L HA -0.039 4.300 4.340 -0.002 0.000 0.207 68 L C 2.541 179.599 176.870 0.312 0.000 1.086 68 L CA 1.666 56.644 54.840 0.230 0.000 0.760 68 L CB -1.103 41.066 42.059 0.183 0.000 0.910 68 L HN 0.487 nan 8.230 nan 0.000 0.437 69 G N -0.408 108.516 108.800 0.208 0.000 2.440 69 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 69 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 69 G C 1.667 176.682 174.900 0.191 0.000 1.154 69 G CA 0.863 46.076 45.100 0.187 0.000 0.767 69 G HN 0.501 nan 8.290 nan 0.000 0.552 70 A N -0.036 122.902 122.820 0.198 0.000 1.968 70 A HA 0.206 4.525 4.320 -0.002 0.000 0.217 70 A C 2.122 179.875 177.584 0.283 0.000 1.169 70 A CA 1.243 53.394 52.037 0.191 0.000 0.638 70 A CB -0.424 18.715 19.000 0.232 0.000 0.812 70 A HN 0.378 nan 8.150 nan 0.000 0.446 71 F N 1.171 121.240 119.950 0.197 0.000 2.146 71 F HA -0.139 4.387 4.527 -0.002 0.000 0.298 71 F C 2.532 178.358 175.800 0.044 0.000 1.096 71 F CA 1.822 59.926 58.000 0.174 0.000 1.275 71 F CB -0.107 38.959 39.000 0.111 0.000 1.008 71 F HN 0.203 nan 8.300 nan 0.000 0.480 72 S N 0.267 116.139 115.700 0.286 0.000 2.356 72 S HA -0.214 4.255 4.470 -0.002 0.000 0.223 72 S C 1.481 176.098 174.600 0.029 0.000 1.032 72 S CA 1.635 59.938 58.200 0.172 0.000 1.005 72 S CB -0.537 62.919 63.200 0.426 0.000 0.867 72 S HN 0.420 nan 8.310 nan 0.000 0.449 73 D N 1.114 121.551 120.400 0.062 0.000 2.182 73 D HA -0.033 4.605 4.640 -0.002 0.000 0.201 73 D C 2.041 178.321 176.300 -0.035 0.000 0.986 73 D CA 1.174 55.186 54.000 0.019 0.000 0.847 73 D CB -0.680 40.111 40.800 -0.014 0.000 0.942 73 D HN 0.460 nan 8.370 nan 0.000 0.467 74 G N 0.115 108.826 108.800 -0.147 0.000 2.422 74 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.218 74 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.218 74 G C 1.526 176.316 174.900 -0.184 0.000 1.140 74 G CA 0.061 45.047 45.100 -0.191 0.000 0.775 74 G HN 0.268 nan 8.290 nan 0.000 0.545 75 L N 0.523 121.564 121.223 -0.302 0.000 2.376 75 L HA 0.062 4.401 4.340 -0.002 0.000 0.219 75 L C 3.034 179.778 176.870 -0.209 0.000 1.133 75 L CA 0.593 55.226 54.840 -0.345 0.000 0.816 75 L CB -0.089 41.658 42.059 -0.521 0.000 0.933 75 L HN 0.320 nan 8.230 nan 0.000 0.449 76 A N -1.453 121.277 122.820 -0.149 0.000 2.169 76 A HA -0.050 4.269 4.320 -0.002 0.000 0.212 76 A C 0.400 177.703 177.584 -0.469 0.000 1.153 76 A CA 0.509 52.398 52.037 -0.246 0.000 0.756 76 A CB -0.433 18.434 19.000 -0.221 0.000 0.813 76 A HN 0.483 nan 8.150 nan 0.000 0.471 77 H N -0.939 118.047 119.070 -0.139 0.000 2.535 77 H HA 0.393 4.948 4.556 -0.002 0.000 0.232 77 H C 0.720 175.979 175.328 -0.115 0.000 1.405 77 H CA -0.403 55.573 56.048 -0.120 0.000 1.224 77 H CB 0.088 29.769 29.762 -0.134 0.000 1.763 77 H HN 0.199 nan 8.280 nan 0.000 0.529 78 L N -0.198 120.988 121.223 -0.060 0.000 2.191 78 L HA -0.121 4.217 4.340 -0.002 0.000 0.212 78 L C 0.992 177.836 176.870 -0.044 0.000 1.103 78 L CA 1.173 55.967 54.840 -0.076 0.000 0.769 78 L CB 0.124 42.111 42.059 -0.120 0.000 0.908 78 L HN 0.450 nan 8.230 nan 0.000 0.438 79 D N -0.530 119.852 120.400 -0.030 0.000 2.328 79 D HA -0.015 4.623 4.640 -0.002 0.000 0.226 79 D C 0.345 176.648 176.300 0.005 0.000 1.066 79 D CA 0.479 54.467 54.000 -0.019 0.000 0.861 79 D CB 0.091 40.876 40.800 -0.025 0.000 0.912 79 D HN 0.182 nan 8.370 nan 0.000 0.521 80 N N 0.389 119.103 118.700 0.022 0.000 2.620 80 N HA 0.074 4.812 4.740 -0.002 0.000 0.277 80 N C 0.798 176.321 175.510 0.022 0.000 1.726 80 N CA -0.051 53.013 53.050 0.024 0.000 0.840 80 N CB -0.058 38.442 38.487 0.023 0.000 1.379 80 N HN -0.121 nan 8.380 nan 0.000 0.506 81 L N 0.127 121.379 121.223 0.050 0.000 2.083 81 L HA -0.079 4.260 4.340 -0.002 0.000 0.209 81 L C 1.999 178.981 176.870 0.187 0.000 1.083 81 L CA 1.068 55.989 54.840 0.134 0.000 0.752 81 L CB -0.107 42.033 42.059 0.136 0.000 0.899 81 L HN 0.311 nan 8.230 nan 0.000 0.433 82 K N -0.017 120.458 120.400 0.125 0.000 2.026 82 K HA -0.111 4.207 4.320 -0.002 0.000 0.208 82 K C 2.162 178.837 176.600 0.126 0.000 1.048 82 K CA 1.341 57.728 56.287 0.168 0.000 0.929 82 K CB -0.474 32.136 32.500 0.183 0.000 0.713 82 K HN 0.380 nan 8.250 nan 0.000 0.439 83 G N 0.758 109.588 108.800 0.051 0.000 2.433 83 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.216 83 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.216 83 G C 1.505 176.357 174.900 -0.080 0.000 1.186 83 G CA 1.306 46.400 45.100 -0.009 0.000 0.779 83 G HN 0.202 nan 8.290 nan 0.000 0.543 84 T N 0.843 115.294 114.554 -0.172 0.000 2.737 84 T HA -0.126 4.223 4.350 -0.002 0.000 0.269 84 T C 1.735 176.181 174.700 -0.422 0.000 1.040 84 T CA 1.177 63.042 62.100 -0.391 0.000 1.142 84 T CB -0.278 68.251 68.868 -0.564 0.000 0.861 84 T HN 0.220 nan 8.240 nan 0.000 0.456 85 F N 0.429 120.329 119.950 -0.083 0.000 2.727 85 F HA 0.511 5.037 4.527 -0.002 0.000 0.302 85 F C 2.053 177.830 175.800 -0.039 0.000 1.097 85 F CA -0.676 57.282 58.000 -0.070 0.000 1.330 85 F CB -0.502 38.443 39.000 -0.092 0.000 1.084 85 F HN 0.077 nan 8.300 nan 0.000 0.578 86 A N 0.320 123.202 122.820 0.103 0.000 1.892 86 A HA -0.260 4.058 4.320 -0.002 0.000 0.218 86 A C 2.358 179.973 177.584 0.052 0.000 1.188 86 A CA 2.692 54.767 52.037 0.064 0.000 0.631 86 A CB -1.314 17.695 19.000 0.014 0.000 0.822 86 A HN 0.395 nan 8.150 nan 0.000 0.447 87 T N -2.080 112.495 114.554 0.035 0.000 2.821 87 T HA -0.055 4.294 4.350 -0.002 0.000 0.267 87 T C 1.663 176.411 174.700 0.081 0.000 1.046 87 T CA 1.246 63.367 62.100 0.034 0.000 1.139 87 T CB -0.359 68.514 68.868 0.009 0.000 0.871 87 T HN 0.087 nan 8.240 nan 0.000 0.454 88 L N 1.591 122.895 121.223 0.136 0.000 2.131 88 L HA 0.036 4.375 4.340 -0.002 0.000 0.210 88 L C 2.888 179.919 176.870 0.268 0.000 1.092 88 L CA 1.132 56.116 54.840 0.240 0.000 0.759 88 L CB -1.575 40.659 42.059 0.292 0.000 0.903 88 L HN 0.380 nan 8.230 nan 0.000 0.435 89 S N -0.754 115.044 115.700 0.165 0.000 2.348 89 S HA -0.185 4.284 4.470 -0.002 0.000 0.221 89 S C 1.864 176.508 174.600 0.073 0.000 1.033 89 S CA 1.341 59.636 58.200 0.158 0.000 1.010 89 S CB -0.018 63.270 63.200 0.146 0.000 0.891 89 S HN 0.504 nan 8.310 nan 0.000 0.442 90 E N 0.309 120.525 120.200 0.027 0.000 2.085 90 E HA -0.194 4.154 4.350 -0.002 0.000 0.194 90 E C 2.099 178.663 176.600 -0.060 0.000 0.994 90 E CA 1.394 57.774 56.400 -0.032 0.000 0.801 90 E CB -0.316 29.377 29.700 -0.013 0.000 0.743 90 E HN 0.388 nan 8.360 nan 0.000 0.453 91 L N 0.590 121.812 121.223 -0.003 0.000 1.994 91 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 91 L C 2.056 178.866 176.870 -0.100 0.000 1.071 91 L CA 2.051 56.862 54.840 -0.049 0.000 0.745 91 L CB -0.453 41.594 42.059 -0.020 0.000 0.892 91 L HN 0.092 nan 8.230 nan 0.000 0.431 92 H N -2.143 116.914 119.070 -0.022 0.000 2.421 92 H HA -0.165 4.389 4.556 -0.002 0.000 0.298 92 H C 2.327 177.600 175.328 -0.092 0.000 1.087 92 H CA 1.701 57.778 56.048 0.048 0.000 1.330 92 H CB -0.426 29.542 29.762 0.344 0.000 1.388 92 H HN 0.578 nan 8.280 nan 0.000 0.526 93 C N 0.229 119.335 119.300 -0.323 0.000 2.631 93 C HA -0.067 4.392 4.460 -0.002 0.000 0.283 93 C C 2.222 176.985 174.990 -0.378 0.000 1.295 93 C CA 0.886 59.461 59.018 -0.738 0.000 1.697 93 C CB -0.393 26.438 27.740 -1.515 0.000 2.128 93 C HN 0.522 nan 8.230 nan 0.000 0.503 94 D N 0.349 120.575 120.400 -0.289 0.000 2.162 94 D HA -0.027 4.612 4.640 -0.002 0.000 0.203 94 D C 2.111 178.230 176.300 -0.302 0.000 0.967 94 D CA 1.172 55.066 54.000 -0.177 0.000 0.840 94 D CB -0.234 40.542 40.800 -0.040 0.000 0.972 94 D HN 0.388 nan 8.370 nan 0.000 0.482 95 K N -0.137 120.050 120.400 -0.355 0.000 2.190 95 K HA 0.256 4.575 4.320 -0.002 0.000 0.202 95 K C 2.055 178.300 176.600 -0.592 0.000 1.045 95 K CA 0.283 56.350 56.287 -0.366 0.000 0.976 95 K CB -0.079 32.305 32.500 -0.193 0.000 0.849 95 K HN 0.048 nan 8.250 nan 0.000 0.468 96 L N -0.092 120.842 121.223 -0.482 0.000 2.416 96 L HA 0.102 4.441 4.340 -0.002 0.000 0.216 96 L C -0.338 176.433 176.870 -0.166 0.000 1.098 96 L CA 0.101 54.753 54.840 -0.313 0.000 0.840 96 L CB -0.385 41.512 42.059 -0.270 0.000 0.981 96 L HN 0.383 nan 8.230 nan 0.000 0.462 97 H N -0.884 118.199 119.070 0.021 0.000 2.819 97 H HA -0.093 4.462 4.556 -0.002 0.000 0.315 97 H C -0.427 174.992 175.328 0.151 0.000 1.242 97 H CA 0.128 56.230 56.048 0.090 0.000 1.157 97 H CB -2.174 27.651 29.762 0.104 0.000 1.451 97 H HN 0.082 nan 8.280 nan 0.000 0.430 98 V N 1.317 121.284 119.914 0.089 0.000 2.383 98 V HA 0.058 4.177 4.120 -0.002 0.000 0.275 98 V C 1.008 177.062 176.094 -0.067 0.000 1.036 98 V CA -0.629 61.542 62.300 -0.214 0.000 0.889 98 V CB 1.855 33.409 31.823 -0.448 0.000 0.985 98 V HN 0.282 nan 8.190 nan 0.000 0.459 99 D N 7.585 127.956 120.400 -0.048 0.000 2.412 99 D HA 0.077 4.716 4.640 -0.002 0.000 0.257 99 D C -1.425 174.591 176.300 -0.473 0.000 1.217 99 D CA -1.652 52.269 54.000 -0.131 0.000 0.897 99 D CB 1.733 42.539 40.800 0.010 0.000 1.132 99 D HN 0.230 nan 8.370 nan 0.000 0.493 100 P HA -0.184 nan 4.420 nan 0.000 0.219 100 P C 0.995 177.966 177.300 -0.548 0.000 1.144 100 P CA 0.977 63.556 63.100 -0.867 0.000 0.806 100 P CB 0.264 31.628 31.700 -0.560 0.000 0.771 101 E N 0.330 120.341 120.200 -0.314 0.000 2.160 101 E HA -0.223 4.125 4.350 -0.002 0.000 0.195 101 E C 1.527 178.027 176.600 -0.167 0.000 0.991 101 E CA 1.678 57.979 56.400 -0.165 0.000 0.810 101 E CB -1.114 28.540 29.700 -0.078 0.000 0.742 101 E HN 0.297 nan 8.360 nan 0.000 0.466 102 N N -1.031 117.513 118.700 -0.259 0.000 2.205 102 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 102 N C 1.168 176.609 175.510 -0.116 0.000 1.015 102 N CA 1.324 54.259 53.050 -0.191 0.000 0.862 102 N CB -0.226 38.133 38.487 -0.213 0.000 0.986 102 N HN 0.165 nan 8.380 nan 0.000 0.429 103 F N 1.026 120.931 119.950 -0.075 0.000 2.216 103 F HA -0.010 4.516 4.527 -0.001 0.000 0.300 103 F C 2.150 177.912 175.800 -0.063 0.000 1.085 103 F CA 0.775 58.724 58.000 -0.086 0.000 1.326 103 F CB -0.533 38.387 39.000 -0.134 0.000 1.027 103 F HN -0.024 nan 8.300 nan 0.000 0.497 104 R N 0.073 120.621 120.500 0.079 0.000 2.090 104 R HA -0.030 4.309 4.340 -0.002 0.000 0.228 104 R C 2.214 178.512 176.300 -0.003 0.000 1.110 104 R CA 0.928 57.050 56.100 0.036 0.000 0.973 104 R CB -0.598 29.705 30.300 0.005 0.000 0.869 104 R HN 0.305 nan 8.270 nan 0.000 0.440 105 L N 0.498 121.682 121.223 -0.066 0.000 2.046 105 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 105 L C 2.381 179.226 176.870 -0.042 0.000 1.077 105 L CA 0.706 55.450 54.840 -0.160 0.000 0.747 105 L CB -0.422 41.434 42.059 -0.339 0.000 0.896 105 L HN 0.179 nan 8.230 nan 0.000 0.432 106 L N 0.344 121.576 121.223 0.014 0.000 2.046 106 L HA -0.073 4.265 4.340 -0.002 0.000 0.208 106 L C 2.377 179.266 176.870 0.032 0.000 1.077 106 L CA 2.115 56.981 54.840 0.043 0.000 0.747 106 L CB -1.148 40.959 42.059 0.080 0.000 0.896 106 L HN 0.136 nan 8.230 nan 0.000 0.432 107 G N -0.629 108.201 108.800 0.050 0.000 2.476 107 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.218 107 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.218 107 G C 1.446 176.386 174.900 0.067 0.000 1.164 107 G CA 0.995 46.134 45.100 0.065 0.000 0.768 107 G HN 0.467 nan 8.290 nan 0.000 0.560 108 N N 0.152 118.891 118.700 0.066 0.000 2.188 108 N HA -0.071 4.668 4.740 -0.002 0.000 0.184 108 N C 2.262 177.819 175.510 0.077 0.000 1.018 108 N CA 0.883 53.983 53.050 0.083 0.000 0.858 108 N CB -0.432 38.105 38.487 0.084 0.000 0.989 108 N HN 0.202 nan 8.380 nan 0.000 0.426 109 V N 1.074 121.032 119.914 0.074 0.000 2.515 109 V HA -0.131 3.988 4.120 -0.002 0.000 0.250 109 V C 2.228 178.316 176.094 -0.010 0.000 1.058 109 V CA 0.839 63.172 62.300 0.055 0.000 1.064 109 V CB -0.423 31.446 31.823 0.077 0.000 0.675 109 V HN 0.211 nan 8.190 nan 0.000 0.461 110 L N -0.023 121.185 121.223 -0.025 0.000 2.056 110 L HA -0.072 4.266 4.340 -0.002 0.000 0.207 110 L C 2.331 179.149 176.870 -0.086 0.000 1.078 110 L CA 1.840 56.633 54.840 -0.079 0.000 0.749 110 L CB -0.525 41.457 42.059 -0.128 0.000 0.901 110 L HN 0.119 nan 8.230 nan 0.000 0.433 111 V N -1.050 118.854 119.914 -0.016 0.000 2.407 111 V HA -0.338 3.780 4.120 -0.002 0.000 0.248 111 V C 2.641 178.670 176.094 -0.108 0.000 1.055 111 V CA 1.844 64.143 62.300 -0.002 0.000 1.049 111 V CB -0.842 31.083 31.823 0.170 0.000 0.662 111 V HN 0.644 nan 8.190 nan 0.000 0.455 112 C N -0.887 118.387 119.300 -0.044 0.000 2.425 112 C HA -0.092 4.366 4.460 -0.002 0.000 0.277 112 C C 2.742 177.673 174.990 -0.097 0.000 1.280 112 C CA 0.733 59.720 59.018 -0.052 0.000 1.744 112 C CB -0.792 26.933 27.740 -0.025 0.000 1.989 112 C HN 0.438 nan 8.230 nan 0.000 0.491 113 V N 0.913 120.754 119.914 -0.121 0.000 2.270 113 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 113 V C 2.362 178.339 176.094 -0.196 0.000 1.043 113 V CA 1.837 64.063 62.300 -0.124 0.000 1.014 113 V CB -0.602 31.118 31.823 -0.172 0.000 0.645 113 V HN 0.534 nan 8.190 nan 0.000 0.447 114 L N 0.235 121.272 121.223 -0.311 0.000 2.013 114 L HA -0.234 4.105 4.340 -0.002 0.000 0.212 114 L C 2.737 179.320 176.870 -0.477 0.000 1.073 114 L CA 1.826 56.444 54.840 -0.370 0.000 0.753 114 L CB -0.935 40.775 42.059 -0.582 0.000 0.890 114 L HN 0.382 nan 8.230 nan 0.000 0.432 115 A N -1.174 121.201 122.820 -0.741 0.000 1.933 115 A HA -0.282 4.036 4.320 -0.002 0.000 0.218 115 A C 2.266 179.826 177.584 -0.040 0.000 1.175 115 A CA 1.770 53.533 52.037 -0.455 0.000 0.628 115 A CB -0.986 17.915 19.000 -0.166 0.000 0.814 115 A HN 0.549 nan 8.150 nan 0.000 0.444 116 H N -1.893 117.112 119.070 -0.109 0.000 2.389 116 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 116 H C 1.917 177.233 175.328 -0.021 0.000 1.081 116 H CA 1.613 57.645 56.048 -0.026 0.000 1.345 116 H CB -0.060 29.709 29.762 0.011 0.000 1.393 116 H HN 0.723 nan 8.280 nan 0.000 0.520 117 H N -1.428 117.451 119.070 -0.317 0.000 2.448 117 H HA -0.056 4.499 4.556 -0.002 0.000 0.292 117 H C 1.152 176.110 175.328 -0.615 0.000 1.035 117 H CA 0.740 56.451 56.048 -0.562 0.000 1.349 117 H CB 0.312 29.647 29.762 -0.712 0.000 1.425 117 H HN 0.321 nan 8.280 nan 0.000 0.539 118 F N 0.190 120.134 119.950 -0.011 0.000 2.721 118 F HA 0.184 4.710 4.527 -0.002 0.000 0.301 118 F C 1.907 177.733 175.800 0.043 0.000 1.096 118 F CA 0.482 58.494 58.000 0.019 0.000 1.308 118 F CB 0.125 39.167 39.000 0.070 0.000 1.086 118 F HN 0.182 nan 8.300 nan 0.000 0.587 119 G N 2.165 111.058 108.800 0.155 0.000 2.672 119 G HA2 -0.471 3.488 3.960 -0.002 0.000 0.324 119 G HA3 -0.471 3.488 3.960 -0.002 0.000 0.324 119 G C 1.620 176.639 174.900 0.198 0.000 1.286 119 G CA 0.969 46.150 45.100 0.134 0.000 1.004 119 G HN 0.303 nan 8.290 nan 0.000 0.548 120 K N 1.090 121.574 120.400 0.140 0.000 2.189 120 K HA -0.204 4.115 4.320 -0.002 0.000 0.207 120 K C 2.062 178.751 176.600 0.149 0.000 1.046 120 K CA 2.467 58.830 56.287 0.125 0.000 0.928 120 K CB -0.599 31.951 32.500 0.085 0.000 0.720 120 K HN 0.741 nan 8.250 nan 0.000 0.458 121 E N -0.168 120.146 120.200 0.190 0.000 2.265 121 E HA -0.102 4.247 4.350 -0.002 0.000 0.196 121 E C -0.211 176.509 176.600 0.200 0.000 0.996 121 E CA 0.140 56.645 56.400 0.176 0.000 0.832 121 E CB -0.063 29.766 29.700 0.216 0.000 0.756 121 E HN 0.264 nan 8.360 nan 0.000 0.491 122 F N 2.390 122.400 119.950 0.100 0.000 2.605 122 F HA 0.067 4.592 4.527 -0.002 0.000 0.352 122 F C 0.281 176.125 175.800 0.073 0.000 1.236 122 F CA -0.358 57.690 58.000 0.080 0.000 1.267 122 F CB -0.446 38.625 39.000 0.120 0.000 1.632 122 F HN -0.207 nan 8.300 nan 0.000 0.639 123 T N 2.139 116.633 114.554 -0.099 0.000 2.813 123 T HA 0.208 4.556 4.350 -0.002 0.000 0.297 123 T C -1.617 172.962 174.700 -0.201 0.000 1.036 123 T CA -1.452 60.593 62.100 -0.092 0.000 1.044 123 T CB 1.105 69.944 68.868 -0.047 0.000 0.993 123 T HN 0.174 nan 8.240 nan 0.000 0.535 124 P HA -0.014 nan 4.420 nan 0.000 0.215 124 P C -1.472 175.760 177.300 -0.114 0.000 1.157 124 P CA 1.265 64.308 63.100 -0.095 0.000 0.874 124 P CB -1.300 30.381 31.700 -0.032 0.000 0.790 125 P HA -0.100 nan 4.420 nan 0.000 0.216 125 P C 1.656 178.897 177.300 -0.099 0.000 1.150 125 P CA 1.038 64.094 63.100 -0.072 0.000 0.837 125 P CB -0.452 31.218 31.700 -0.050 0.000 0.786 126 V N -0.160 119.661 119.914 -0.156 0.000 2.548 126 V HA -0.232 3.886 4.120 -0.002 0.000 0.249 126 V C 2.693 178.664 176.094 -0.204 0.000 1.055 126 V CA 1.697 63.911 62.300 -0.144 0.000 1.065 126 V CB -1.155 30.580 31.823 -0.147 0.000 0.681 126 V HN 0.199 nan 8.190 nan 0.000 0.462 127 Q N 0.264 119.772 119.800 -0.485 0.000 2.050 127 Q HA -0.212 4.126 4.340 -0.002 0.000 0.202 127 Q C 2.279 178.273 176.000 -0.010 0.000 0.980 127 Q CA 1.993 57.575 55.803 -0.369 0.000 0.840 127 Q CB -0.269 28.279 28.738 -0.317 0.000 0.898 127 Q HN 0.603 nan 8.270 nan 0.000 0.424 128 A N 0.883 123.682 122.820 -0.035 0.000 1.940 128 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 128 A C 2.279 179.877 177.584 0.023 0.000 1.176 128 A CA 1.826 53.870 52.037 0.011 0.000 0.631 128 A CB -0.956 18.041 19.000 -0.005 0.000 0.814 128 A HN 0.584 nan 8.150 nan 0.000 0.446 129 A N -1.519 121.298 122.820 -0.006 0.000 1.877 129 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 129 A C 2.084 179.628 177.584 -0.067 0.000 1.186 129 A CA 1.541 53.540 52.037 -0.062 0.000 0.620 129 A CB -0.833 18.090 19.000 -0.129 0.000 0.822 129 A HN 0.558 nan 8.150 nan 0.000 0.443 130 Y N 0.401 120.737 120.300 0.060 0.000 2.224 130 Y HA -0.226 4.323 4.550 -0.002 0.000 0.289 130 Y C 2.849 178.827 175.900 0.131 0.000 1.146 130 Y CA 1.799 59.983 58.100 0.141 0.000 1.182 130 Y CB -0.111 38.514 38.460 0.276 0.000 0.983 130 Y HN 0.335 nan 8.280 nan 0.000 0.524 131 Q N 0.331 120.274 119.800 0.238 0.000 2.124 131 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 131 Q C 2.056 178.119 176.000 0.106 0.000 0.977 131 Q CA 1.407 57.310 55.803 0.167 0.000 0.850 131 Q CB -0.294 28.519 28.738 0.125 0.000 0.901 131 Q HN 0.502 nan 8.270 nan 0.000 0.429 132 K N -0.059 120.379 120.400 0.064 0.000 2.097 132 K HA -0.066 4.252 4.320 -0.002 0.000 0.205 132 K C 2.190 178.796 176.600 0.010 0.000 1.050 132 K CA 0.923 57.227 56.287 0.028 0.000 0.938 132 K CB 0.043 32.547 32.500 0.006 0.000 0.718 132 K HN -0.032 nan 8.250 nan 0.000 0.442 133 V N 1.195 121.108 119.914 -0.001 0.000 2.307 133 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 133 V C 2.306 178.427 176.094 0.045 0.000 1.045 133 V CA 1.878 64.157 62.300 -0.036 0.000 1.024 133 V CB -0.380 31.382 31.823 -0.102 0.000 0.651 133 V HN 0.241 nan 8.190 nan 0.000 0.449 134 V N -0.912 119.101 119.914 0.165 0.000 2.453 134 V HA -0.069 4.050 4.120 -0.002 0.000 0.247 134 V C 2.470 178.617 176.094 0.090 0.000 1.048 134 V CA 1.713 64.133 62.300 0.201 0.000 1.049 134 V CB -1.304 30.660 31.823 0.235 0.000 0.672 134 V HN 0.367 nan 8.190 nan 0.000 0.457 135 A N 1.602 124.460 122.820 0.062 0.000 1.877 135 A HA 0.045 4.364 4.320 -0.002 0.000 0.216 135 A C 2.434 180.013 177.584 -0.008 0.000 1.186 135 A CA 2.061 54.115 52.037 0.028 0.000 0.620 135 A CB -1.596 17.421 19.000 0.028 0.000 0.822 135 A HN 0.698 nan 8.150 nan 0.000 0.443 136 G N -0.503 108.285 108.800 -0.020 0.000 2.446 136 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.217 136 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.217 136 G C 1.526 176.370 174.900 -0.095 0.000 1.168 136 G CA 1.400 46.472 45.100 -0.047 0.000 0.771 136 G HN 0.333 nan 8.290 nan 0.000 0.551 137 V N 1.534 121.369 119.914 -0.132 0.000 2.307 137 V HA -0.107 4.012 4.120 -0.002 0.000 0.245 137 V C 3.346 179.239 176.094 -0.336 0.000 1.045 137 V CA 1.990 64.109 62.300 -0.303 0.000 1.024 137 V CB -0.962 30.705 31.823 -0.260 0.000 0.651 137 V HN 0.490 nan 8.190 nan 0.000 0.449 138 A N 0.601 123.331 122.820 -0.150 0.000 1.892 138 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 138 A C 2.043 179.590 177.584 -0.062 0.000 1.188 138 A CA 2.385 54.379 52.037 -0.072 0.000 0.631 138 A CB -0.777 18.254 19.000 0.052 0.000 0.822 138 A HN 0.599 nan 8.150 nan 0.000 0.447 139 N N 0.250 118.917 118.700 -0.055 0.000 2.166 139 N HA -0.067 4.671 4.740 -0.002 0.000 0.186 139 N C 1.816 177.315 175.510 -0.019 0.000 1.019 139 N CA 1.554 54.587 53.050 -0.028 0.000 0.856 139 N CB -0.601 37.864 38.487 -0.035 0.000 0.993 139 N HN 0.489 nan 8.380 nan 0.000 0.426 140 A N 0.691 123.465 122.820 -0.077 0.000 1.930 140 A HA -0.004 4.314 4.320 -0.002 0.000 0.217 140 A C 2.234 179.795 177.584 -0.040 0.000 1.175 140 A CA 0.839 52.867 52.037 -0.014 0.000 0.627 140 A CB -0.632 18.364 19.000 -0.008 0.000 0.815 140 A HN 0.227 nan 8.150 nan 0.000 0.443 141 L N -1.071 119.978 121.223 -0.290 0.000 2.376 141 L HA -0.054 4.285 4.340 -0.002 0.000 0.219 141 L C 2.706 179.629 176.870 0.089 0.000 1.133 141 L CA 0.686 55.305 54.840 -0.368 0.000 0.816 141 L CB -0.165 41.144 42.059 -1.250 0.000 0.933 141 L HN 0.435 nan 8.230 nan 0.000 0.449 142 A N -1.521 121.384 122.820 0.141 0.000 2.095 142 A HA -0.152 4.167 4.320 -0.002 0.000 0.212 142 A C 2.030 179.814 177.584 0.333 0.000 1.162 142 A CA 0.458 52.597 52.037 0.170 0.000 0.753 142 A CB -0.477 18.545 19.000 0.036 0.000 0.840 142 A HN 0.393 nan 8.150 nan 0.000 0.468 143 H N 0.999 120.168 119.070 0.166 0.000 2.387 143 H HA 0.001 4.556 4.556 -0.002 0.000 0.299 143 H C 1.036 176.480 175.328 0.193 0.000 1.099 143 H CA 1.712 57.847 56.048 0.144 0.000 1.315 143 H CB 0.133 29.948 29.762 0.089 0.000 1.380 143 H HN 0.199 nan 8.280 nan 0.000 0.513 144 K N 0.437 120.913 120.400 0.127 0.000 2.476 144 K HA -0.005 4.314 4.320 -0.002 0.000 0.196 144 K C -0.464 176.249 176.600 0.190 0.000 1.025 144 K CA -0.209 56.091 56.287 0.022 0.000 1.138 144 K CB -0.230 32.250 32.500 -0.034 0.000 0.860 144 K HN 0.277 nan 8.250 nan 0.000 0.515 145 Y N 1.698 122.074 120.300 0.125 0.000 2.411 145 Y HA 0.003 4.552 4.550 -0.003 0.000 0.333 145 Y C 1.119 177.096 175.900 0.128 0.000 1.186 145 Y CA 0.132 58.291 58.100 0.099 0.000 1.381 145 Y CB 0.425 38.928 38.460 0.072 0.000 1.273 145 Y HN 0.282 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.154 119.070 0.141 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.103 56.048 0.092 0.000 1.023 146 H CB 0.000 29.786 29.762 0.039 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496