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 1su1_1_D DATA FIRST_RESID 2 DATA SEQUENCE MKLMFASDIH GSLPATERVL ELFAQSGAQW LVILGDVLNH GPRNALPEGY DATA SEQUENCE APAKVVERLN EVAHKVIAVR GNCDSEVDQM LLHFPITAPW QQVLLEKQRL DATA SEQUENCE FLTHGHLFGP ENLPALNQND VLVYGHTHLP VAEQRGEIFH FNPGSVSIPK DATA SEQUENCE GGNPASYGML DNDVLSVIAL NDQSIIAQVA IN 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.351 176.300 0.086 0.000 1.140 2 M CA 0.000 55.358 55.300 0.096 0.000 0.988 2 M CB 0.000 32.659 32.600 0.098 0.000 1.302 3 K N 4.284 124.740 120.400 0.093 0.000 2.604 3 K HA 0.752 5.072 4.320 0.000 0.000 0.247 3 K C -1.629 175.042 176.600 0.119 0.000 0.956 3 K CA -0.365 55.971 56.287 0.081 0.000 0.896 3 K CB 1.396 33.911 32.500 0.024 0.000 1.131 3 K HN 0.722 nan 8.250 nan 0.000 0.440 4 L N 4.359 125.668 121.223 0.143 0.000 2.334 4 L HA 0.575 4.915 4.340 0.000 0.000 0.276 4 L C -0.312 176.593 176.870 0.057 0.000 1.014 4 L CA -0.926 53.958 54.840 0.073 0.000 0.815 4 L CB 2.005 44.027 42.059 -0.062 0.000 1.268 4 L HN 0.600 nan 8.230 nan 0.000 0.428 5 M N 2.281 121.871 119.600 -0.017 0.000 2.436 5 M HA 0.569 5.049 4.480 0.000 0.000 0.331 5 M C -1.731 174.483 176.300 -0.144 0.000 1.135 5 M CA -0.327 55.050 55.300 0.127 0.000 0.987 5 M CB 1.680 34.440 32.600 0.266 0.000 1.687 5 M HN 0.299 nan 8.290 nan 0.000 0.445 6 F N 2.496 122.575 119.950 0.215 0.000 2.532 6 F HA 0.841 5.368 4.527 0.000 0.000 0.321 6 F C -0.120 175.749 175.800 0.115 0.000 1.089 6 F CA -0.694 57.396 58.000 0.149 0.000 0.926 6 F CB 2.129 41.252 39.000 0.205 0.000 1.168 6 F HN 0.622 nan 8.300 nan 0.000 0.459 7 A N 1.512 124.453 122.820 0.202 0.000 2.486 7 A HA 0.823 5.143 4.320 0.000 0.000 0.300 7 A C -1.084 176.542 177.584 0.070 0.000 1.048 7 A CA -0.619 51.484 52.037 0.110 0.000 0.696 7 A CB 2.045 21.057 19.000 0.021 0.000 1.278 7 A HN 0.668 nan 8.150 nan 0.000 0.405 8 S N 0.697 116.417 115.700 0.033 0.000 2.550 8 S HA 0.579 5.049 4.470 0.000 0.000 0.270 8 S C -1.560 173.021 174.600 -0.032 0.000 1.145 8 S CA -0.214 57.997 58.200 0.018 0.000 0.852 8 S CB 1.015 64.215 63.200 -0.000 0.000 1.119 8 S HN 0.959 nan 8.310 nan 0.000 0.465 9 D N 1.908 122.292 120.400 -0.027 0.000 2.812 9 D HA -0.138 4.502 4.640 0.000 0.000 0.237 9 D C 0.840 177.103 176.300 -0.062 0.000 1.162 9 D CA 0.874 54.795 54.000 -0.133 0.000 0.740 9 D CB -1.071 39.595 40.800 -0.223 0.000 1.000 9 D HN 0.571 nan 8.370 nan 0.000 0.416 10 I N -0.018 120.498 120.570 -0.089 0.000 2.480 10 I HA -0.152 4.018 4.170 0.000 0.000 0.251 10 I C 1.108 177.309 176.117 0.140 0.000 1.124 10 I CA 0.267 61.580 61.300 0.021 0.000 1.444 10 I CB -0.144 37.859 38.000 0.005 0.000 1.098 10 I HN 0.353 nan 8.210 nan 0.000 0.428 11 H N 0.714 119.853 119.070 0.115 0.000 2.655 11 H HA -0.180 4.376 4.556 0.000 0.000 0.313 11 H C 1.461 176.966 175.328 0.295 0.000 1.141 11 H CA 0.669 56.828 56.048 0.185 0.000 1.138 11 H CB -1.711 28.165 29.762 0.189 0.000 1.446 11 H HN 0.682 nan 8.280 nan 0.000 0.415 12 G N -0.525 108.420 108.800 0.242 0.000 2.184 12 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 12 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 12 G C 0.465 175.419 174.900 0.090 0.000 0.975 12 G CA 0.898 46.059 45.100 0.102 0.000 0.642 12 G HN 0.887 nan 8.290 nan 0.000 0.536 13 S N 0.217 116.022 115.700 0.175 0.000 2.429 13 S HA 0.397 4.867 4.470 0.000 0.000 0.292 13 S C 1.641 176.272 174.600 0.052 0.000 1.183 13 S CA 0.218 58.496 58.200 0.130 0.000 1.088 13 S CB 0.601 63.882 63.200 0.135 0.000 1.018 13 S HN 0.960 nan 8.310 nan 0.000 0.511 14 L N 7.966 129.204 121.223 0.024 0.000 2.056 14 L HA 0.185 4.525 4.340 0.000 0.000 0.207 14 L C -1.178 175.698 176.870 0.010 0.000 1.078 14 L CA 1.776 56.617 54.840 0.001 0.000 0.749 14 L CB -1.146 40.906 42.059 -0.012 0.000 0.901 14 L HN 0.473 nan 8.230 nan 0.000 0.433 15 P HA -0.104 nan 4.420 nan 0.000 0.217 15 P C 1.547 178.854 177.300 0.012 0.000 1.150 15 P CA 1.865 64.975 63.100 0.017 0.000 0.832 15 P CB -0.154 31.561 31.700 0.025 0.000 0.787 16 A N -0.896 121.937 122.820 0.023 0.000 1.902 16 A HA -0.178 4.142 4.320 0.000 0.000 0.217 16 A C 2.249 179.830 177.584 -0.005 0.000 1.181 16 A CA 2.381 54.428 52.037 0.016 0.000 0.623 16 A CB -1.898 17.125 19.000 0.037 0.000 0.818 16 A HN 0.134 nan 8.150 nan 0.000 0.443 17 T N 0.133 114.686 114.554 -0.002 0.000 2.708 17 T HA -0.149 4.201 4.350 0.000 0.000 0.266 17 T C 1.742 176.427 174.700 -0.025 0.000 1.037 17 T CA 1.744 63.834 62.100 -0.017 0.000 1.146 17 T CB -0.296 68.566 68.868 -0.011 0.000 0.865 17 T HN 0.666 nan 8.240 nan 0.000 0.435 18 E N 0.371 120.562 120.200 -0.015 0.000 2.150 18 E HA -0.116 4.234 4.350 0.000 0.000 0.193 18 E C 2.422 179.008 176.600 -0.022 0.000 0.985 18 E CA 0.663 57.054 56.400 -0.014 0.000 0.814 18 E CB -0.065 29.631 29.700 -0.007 0.000 0.752 18 E HN 0.119 nan 8.360 nan 0.000 0.466 19 R N 1.037 121.518 120.500 -0.031 0.000 2.090 19 R HA -0.073 4.267 4.340 0.000 0.000 0.228 19 R C 2.014 178.257 176.300 -0.094 0.000 1.110 19 R CA 0.924 56.993 56.100 -0.050 0.000 0.973 19 R CB -0.683 29.592 30.300 -0.042 0.000 0.869 19 R HN 0.004 nan 8.270 nan 0.000 0.440 20 V N 0.816 120.670 119.914 -0.101 0.000 2.295 20 V HA -0.211 3.909 4.120 0.000 0.000 0.246 20 V C 2.272 178.323 176.094 -0.072 0.000 1.049 20 V CA 1.887 64.100 62.300 -0.144 0.000 1.024 20 V CB -0.419 31.333 31.823 -0.117 0.000 0.648 20 V HN 0.307 nan 8.190 nan 0.000 0.447 21 L N -0.125 121.080 121.223 -0.031 0.000 2.191 21 L HA -0.192 4.148 4.340 0.000 0.000 0.212 21 L C 2.504 179.412 176.870 0.063 0.000 1.103 21 L CA 1.770 56.636 54.840 0.042 0.000 0.769 21 L CB -0.499 41.573 42.059 0.022 0.000 0.908 21 L HN 0.505 nan 8.230 nan 0.000 0.438 22 E N 0.781 120.985 120.200 0.005 0.000 2.076 22 E HA -0.157 4.193 4.350 0.000 0.000 0.190 22 E C 2.367 178.957 176.600 -0.017 0.000 0.979 22 E CA 0.608 57.004 56.400 -0.007 0.000 0.807 22 E CB 0.072 29.759 29.700 -0.021 0.000 0.761 22 E HN 0.457 nan 8.360 nan 0.000 0.454 23 L N 0.341 121.536 121.223 -0.048 0.000 2.141 23 L HA -0.102 4.238 4.340 0.000 0.000 0.209 23 L C 2.430 179.307 176.870 0.011 0.000 1.094 23 L CA 0.879 55.679 54.840 -0.067 0.000 0.763 23 L CB -0.405 41.507 42.059 -0.245 0.000 0.908 23 L HN 0.240 nan 8.230 nan 0.000 0.437 24 F N 0.777 120.655 119.950 -0.120 0.000 2.102 24 F HA -0.243 4.284 4.527 0.000 0.000 0.298 24 F C 2.515 178.267 175.800 -0.081 0.000 1.105 24 F CA 1.322 59.267 58.000 -0.093 0.000 1.239 24 F CB 0.002 38.939 39.000 -0.105 0.000 0.991 24 F HN 0.005 nan 8.300 nan 0.000 0.474 25 A N 0.066 122.799 122.820 -0.145 0.000 1.902 25 A HA -0.237 4.083 4.320 0.000 0.000 0.217 25 A C 2.046 179.512 177.584 -0.196 0.000 1.181 25 A CA 1.880 53.778 52.037 -0.231 0.000 0.623 25 A CB -0.785 18.161 19.000 -0.091 0.000 0.818 25 A HN 0.631 nan 8.150 nan 0.000 0.443 26 Q N -0.023 119.707 119.800 -0.116 0.000 2.245 26 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 26 Q C 2.355 178.305 176.000 -0.084 0.000 0.955 26 Q CA 1.382 57.135 55.803 -0.083 0.000 0.870 26 Q CB -0.202 28.512 28.738 -0.041 0.000 0.945 26 Q HN 0.844 nan 8.270 nan 0.000 0.461 27 S N -0.460 115.187 115.700 -0.089 0.000 2.383 27 S HA -0.017 4.453 4.470 0.000 0.000 0.227 27 S C 1.752 176.283 174.600 -0.116 0.000 1.026 27 S CA 1.024 59.191 58.200 -0.055 0.000 0.981 27 S CB -0.199 63.009 63.200 0.014 0.000 0.818 27 S HN 0.545 nan 8.310 nan 0.000 0.472 28 G N 1.129 109.789 108.800 -0.233 0.000 2.213 28 G HA2 -0.071 3.889 3.960 0.000 0.000 0.236 28 G HA3 -0.071 3.889 3.960 0.000 0.000 0.236 28 G C 0.373 175.085 174.900 -0.312 0.000 0.991 28 G CA 0.066 45.012 45.100 -0.256 0.000 0.629 28 G HN 1.436 nan 8.290 nan 0.000 0.517 29 A N 0.049 122.703 122.820 -0.276 0.000 2.613 29 A HA 0.412 4.732 4.320 0.000 0.000 0.230 29 A C 1.285 178.661 177.584 -0.347 0.000 1.051 29 A CA 1.732 53.659 52.037 -0.183 0.000 0.754 29 A CB 0.119 19.158 19.000 0.064 0.000 0.979 29 A HN 0.624 nan 8.150 nan 0.000 0.510 30 Q N 0.078 119.663 119.800 -0.358 0.000 2.250 30 Q HA 0.043 4.383 4.340 0.000 0.000 0.200 30 Q C -0.352 175.177 176.000 -0.785 0.000 0.941 30 Q CA 0.741 56.070 55.803 -0.791 0.000 0.872 30 Q CB 0.343 28.200 28.738 -1.468 0.000 0.965 30 Q HN 0.813 nan 8.270 nan 0.000 0.480 31 W N 0.254 121.647 121.300 0.154 0.000 2.950 31 W HA 0.473 5.133 4.660 0.000 0.000 0.340 31 W C -1.185 175.291 176.519 -0.073 0.000 1.139 31 W CA -1.238 56.138 57.345 0.052 0.000 1.188 31 W CB 1.273 30.689 29.460 -0.073 0.000 1.426 31 W HN -0.112 nan 8.180 nan 0.000 0.531 32 L N 2.759 123.885 121.223 -0.163 0.000 2.316 32 L HA 0.551 4.891 4.340 0.000 0.000 0.280 32 L C -0.987 175.681 176.870 -0.336 0.000 1.006 32 L CA -0.590 53.962 54.840 -0.480 0.000 0.836 32 L CB 1.115 42.569 42.059 -1.007 0.000 1.221 32 L HN 0.097 nan 8.230 nan 0.000 0.418 33 V N 7.052 126.771 119.914 -0.324 0.000 2.406 33 V HA 0.394 4.514 4.120 0.000 0.000 0.272 33 V C 0.286 176.319 176.094 -0.101 0.000 1.043 33 V CA -0.191 61.972 62.300 -0.228 0.000 0.915 33 V CB 1.139 32.776 31.823 -0.309 0.000 0.988 33 V HN 0.591 nan 8.190 nan 0.000 0.466 34 I N 6.128 126.647 120.570 -0.086 0.000 2.354 34 I HA 0.293 4.463 4.170 0.000 0.000 0.286 34 I C 0.621 176.783 176.117 0.075 0.000 1.007 34 I CA -0.351 60.938 61.300 -0.019 0.000 1.167 34 I CB 1.649 39.603 38.000 -0.077 0.000 1.320 34 I HN 0.518 nan 8.210 nan 0.000 0.458 35 L N 6.541 127.843 121.223 0.133 0.000 2.660 35 L HA 0.352 4.692 4.340 0.000 0.000 0.238 35 L C 0.962 178.037 176.870 0.342 0.000 1.161 35 L CA -0.093 54.874 54.840 0.212 0.000 0.937 35 L CB -1.097 41.076 42.059 0.190 0.000 1.122 35 L HN 0.924 nan 8.230 nan 0.000 0.435 36 G N -0.665 108.258 108.800 0.205 0.000 2.555 36 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 36 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 36 G C -0.728 174.148 174.900 -0.040 0.000 1.275 36 G CA -0.823 44.328 45.100 0.085 0.000 0.871 36 G HN 0.184 nan 8.290 nan 0.000 0.603 37 D N -1.342 118.909 120.400 -0.247 0.000 2.990 37 D HA -0.128 4.512 4.640 0.000 0.000 0.245 37 D C 1.370 177.498 176.300 -0.286 0.000 1.120 37 D CA 1.297 55.104 54.000 -0.322 0.000 0.838 37 D CB -1.200 39.367 40.800 -0.389 0.000 1.000 37 D HN 1.042 nan 8.370 nan 0.000 0.420 38 V N -0.252 119.583 119.914 -0.133 0.000 2.492 38 V HA -0.007 4.113 4.120 0.000 0.000 0.241 38 V C 2.276 178.359 176.094 -0.019 0.000 1.041 38 V CA 0.920 63.188 62.300 -0.053 0.000 1.057 38 V CB -0.019 31.812 31.823 0.014 0.000 0.711 38 V HN 0.396 nan 8.190 nan 0.000 0.468 39 L N -0.872 120.346 121.223 -0.007 0.000 2.445 39 L HA 0.279 4.619 4.340 0.000 0.000 0.207 39 L C 0.945 177.903 176.870 0.148 0.000 1.053 39 L CA 0.074 54.927 54.840 0.022 0.000 0.841 39 L CB -0.138 41.906 42.059 -0.025 0.000 1.074 39 L HN 0.268 nan 8.230 nan 0.000 0.479 40 N N 0.887 119.667 118.700 0.133 0.000 2.452 40 N HA -0.073 4.667 4.740 0.000 0.000 0.266 40 N C 1.040 176.718 175.510 0.282 0.000 1.175 40 N CA 0.209 53.359 53.050 0.168 0.000 0.945 40 N CB 0.818 39.320 38.487 0.025 0.000 1.063 40 N HN 0.260 nan 8.380 nan 0.000 0.472 41 H N 2.421 121.699 119.070 0.347 0.000 2.422 41 H HA 0.123 4.679 4.556 0.000 0.000 0.298 41 H C 0.803 176.167 175.328 0.060 0.000 1.098 41 H CA 0.657 56.791 56.048 0.142 0.000 1.315 41 H CB -0.325 29.214 29.762 -0.371 0.000 1.382 41 H HN 0.644 nan 8.280 nan 0.000 0.523 42 G N 0.152 108.674 108.800 -0.464 0.000 3.367 42 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 42 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 42 G C -1.957 172.807 174.900 -0.225 0.000 1.146 42 G CA -0.444 44.526 45.100 -0.217 0.000 0.913 42 G HN 0.171 nan 8.290 nan 0.000 0.554 43 P HA -0.170 nan 4.420 nan 0.000 0.218 43 P C 1.668 178.993 177.300 0.042 0.000 1.154 43 P CA 1.481 64.569 63.100 -0.020 0.000 0.872 43 P CB 0.096 31.784 31.700 -0.022 0.000 0.790 44 R N -1.666 118.840 120.500 0.009 0.000 2.388 44 R HA 0.170 4.510 4.340 0.000 0.000 0.247 44 R C 0.025 176.320 176.300 -0.009 0.000 0.931 44 R CA 0.025 56.126 56.100 0.002 0.000 1.082 44 R CB -0.174 30.117 30.300 -0.015 0.000 1.135 44 R HN 0.319 nan 8.270 nan 0.000 0.525 45 N N 0.384 119.093 118.700 0.016 0.000 2.384 45 N HA 0.335 5.075 4.740 0.000 0.000 0.301 45 N C -0.705 174.801 175.510 -0.007 0.000 1.133 45 N CA -0.379 52.663 53.050 -0.013 0.000 0.853 45 N CB 1.852 40.299 38.487 -0.066 0.000 1.241 45 N HN -0.019 nan 8.380 nan 0.000 0.502 46 A N 0.986 123.765 122.820 -0.068 0.000 2.332 46 A HA 0.419 4.739 4.320 0.000 0.000 0.258 46 A C 0.465 177.936 177.584 -0.188 0.000 1.087 46 A CA -0.491 51.468 52.037 -0.130 0.000 0.802 46 A CB 0.083 19.029 19.000 -0.090 0.000 1.042 46 A HN 0.630 nan 8.150 nan 0.000 0.489 47 L N 2.596 123.630 121.223 -0.315 0.000 2.490 47 L HA 0.196 4.536 4.340 0.000 0.000 0.274 47 L C -1.457 175.333 176.870 -0.133 0.000 1.201 47 L CA -1.105 53.507 54.840 -0.380 0.000 0.869 47 L CB -0.040 41.757 42.059 -0.436 0.000 1.123 47 L HN 0.617 nan 8.230 nan 0.000 0.484 48 P HA 0.092 nan 4.420 nan 0.000 0.279 48 P C -0.693 176.663 177.300 0.093 0.000 1.276 48 P CA -0.747 62.393 63.100 0.066 0.000 0.801 48 P CB 0.629 32.415 31.700 0.143 0.000 1.127 49 E N -0.144 120.103 120.200 0.079 0.000 2.529 49 E HA 0.105 4.455 4.350 0.000 0.000 0.259 49 E C 0.763 177.421 176.600 0.096 0.000 0.966 49 E CA 0.629 57.072 56.400 0.071 0.000 0.937 49 E CB -0.606 29.126 29.700 0.054 0.000 0.923 49 E HN 0.766 nan 8.360 nan 0.000 0.468 50 G N 4.170 113.021 108.800 0.086 0.000 2.341 50 G HA2 -0.342 3.618 3.960 0.000 0.000 0.292 50 G HA3 -0.342 3.618 3.960 0.000 0.000 0.292 50 G C -0.174 174.797 174.900 0.118 0.000 1.021 50 G CA 0.611 45.761 45.100 0.083 0.000 0.905 50 G HN 0.683 nan 8.290 nan 0.000 0.508 51 Y N -0.168 120.146 120.300 0.023 0.000 2.802 51 Y HA 0.264 4.814 4.550 0.000 0.000 0.333 51 Y C 0.601 176.519 175.900 0.030 0.000 1.244 51 Y CA 0.462 58.584 58.100 0.036 0.000 1.558 51 Y CB 0.277 38.754 38.460 0.030 0.000 1.233 51 Y HN 1.019 nan 8.280 nan 0.000 0.547 52 A N 8.007 130.586 122.820 -0.401 0.000 3.068 52 A HA 0.322 4.642 4.320 0.000 0.000 0.269 52 A C -2.141 175.242 177.584 -0.334 0.000 1.259 52 A CA -0.879 50.964 52.037 -0.324 0.000 0.938 52 A CB 0.135 19.061 19.000 -0.124 0.000 1.433 52 A HN 0.553 nan 8.150 nan 0.000 0.664 53 P HA -0.290 nan 4.420 nan 0.000 0.217 53 P C 1.887 179.088 177.300 -0.166 0.000 1.162 53 P CA 2.732 65.656 63.100 -0.293 0.000 0.901 53 P CB 0.298 31.834 31.700 -0.275 0.000 0.793 54 A N -1.474 121.261 122.820 -0.142 0.000 2.070 54 A HA -0.208 4.112 4.320 0.000 0.000 0.220 54 A C 2.106 179.639 177.584 -0.085 0.000 1.159 54 A CA 1.870 53.849 52.037 -0.096 0.000 0.656 54 A CB -0.909 18.048 19.000 -0.072 0.000 0.800 54 A HN 0.129 nan 8.150 nan 0.000 0.453 55 K N -1.210 119.136 120.400 -0.090 0.000 2.242 55 K HA 0.165 4.485 4.320 0.000 0.000 0.200 55 K C 1.666 178.230 176.600 -0.059 0.000 1.050 55 K CA 0.641 56.889 56.287 -0.065 0.000 0.981 55 K CB 0.033 32.499 32.500 -0.056 0.000 0.795 55 K HN 0.203 nan 8.250 nan 0.000 0.477 56 V N 0.301 120.171 119.914 -0.073 0.000 2.358 56 V HA -0.216 3.904 4.120 0.000 0.000 0.246 56 V C 1.996 178.066 176.094 -0.040 0.000 1.047 56 V CA 1.407 63.677 62.300 -0.049 0.000 1.035 56 V CB -0.223 31.567 31.823 -0.054 0.000 0.658 56 V HN 0.059 nan 8.190 nan 0.000 0.452 57 V N -0.038 119.836 119.914 -0.068 0.000 2.287 57 V HA -0.312 3.808 4.120 0.000 0.000 0.248 57 V C 2.431 178.470 176.094 -0.092 0.000 1.053 57 V CA 2.316 64.561 62.300 -0.091 0.000 1.027 57 V CB -0.604 31.144 31.823 -0.125 0.000 0.646 57 V HN 0.629 nan 8.190 nan 0.000 0.447 58 E N -0.633 119.521 120.200 -0.076 0.000 2.110 58 E HA -0.196 4.155 4.350 0.000 0.000 0.193 58 E C 2.518 179.103 176.600 -0.024 0.000 0.988 58 E CA 0.884 57.249 56.400 -0.058 0.000 0.804 58 E CB -0.111 29.565 29.700 -0.040 0.000 0.745 58 E HN 0.410 nan 8.360 nan 0.000 0.458 59 R N 0.550 121.042 120.500 -0.014 0.000 2.062 59 R HA -0.043 4.297 4.340 0.000 0.000 0.229 59 R C 2.478 178.792 176.300 0.023 0.000 1.128 59 R CA 0.835 56.937 56.100 0.004 0.000 0.960 59 R CB -0.920 29.379 30.300 -0.003 0.000 0.855 59 R HN 0.248 nan 8.270 nan 0.000 0.432 60 L N 0.858 122.102 121.223 0.034 0.000 2.083 60 L HA -0.146 4.194 4.340 0.000 0.000 0.209 60 L C 1.823 178.786 176.870 0.155 0.000 1.083 60 L CA 1.288 56.181 54.840 0.089 0.000 0.752 60 L CB -0.565 41.604 42.059 0.184 0.000 0.899 60 L HN 0.317 nan 8.230 nan 0.000 0.433 61 N N -0.282 118.479 118.700 0.101 0.000 2.585 61 N HA -0.166 4.574 4.740 0.000 0.000 0.188 61 N C 1.316 176.921 175.510 0.159 0.000 1.102 61 N CA 0.423 53.532 53.050 0.099 0.000 0.920 61 N CB 0.100 38.485 38.487 -0.170 0.000 0.963 61 N HN 0.465 nan 8.380 nan 0.000 0.447 62 E N 0.149 120.423 120.200 0.123 0.000 2.371 62 E HA -0.052 4.298 4.350 0.000 0.000 0.194 62 E C 1.047 177.777 176.600 0.216 0.000 1.012 62 E CA 0.663 57.152 56.400 0.148 0.000 0.860 62 E CB 0.425 30.183 29.700 0.097 0.000 0.811 62 E HN 0.266 nan 8.360 nan 0.000 0.502 63 V N -3.173 116.819 119.914 0.129 0.000 2.988 63 V HA 0.480 4.600 4.120 0.000 0.000 0.356 63 V C 1.448 177.481 176.094 -0.101 0.000 1.380 63 V CA 0.195 62.477 62.300 -0.030 0.000 1.184 63 V CB 0.327 32.105 31.823 -0.076 0.000 1.204 63 V HN 0.066 nan 8.190 nan 0.000 0.530 64 A N 1.771 124.700 122.820 0.182 0.000 1.948 64 A HA -0.230 4.090 4.320 0.000 0.000 0.220 64 A C 2.056 179.751 177.584 0.185 0.000 1.177 64 A CA 2.313 54.514 52.037 0.273 0.000 0.636 64 A CB -0.923 18.355 19.000 0.463 0.000 0.815 64 A HN 0.970 nan 8.150 nan 0.000 0.449 65 H N -0.908 118.229 119.070 0.112 0.000 2.546 65 H HA 0.118 4.674 4.556 0.000 0.000 0.277 65 H C 0.734 176.138 175.328 0.127 0.000 1.004 65 H CA 1.280 57.394 56.048 0.109 0.000 1.231 65 H CB -0.245 29.574 29.762 0.095 0.000 1.382 65 H HN 0.521 nan 8.280 nan 0.000 0.580 66 K N 0.959 121.211 120.400 -0.247 0.000 2.414 66 K HA 0.296 4.616 4.320 0.000 0.000 0.204 66 K C -0.392 176.180 176.600 -0.047 0.000 1.026 66 K CA -0.122 56.126 56.287 -0.065 0.000 1.108 66 K CB 1.720 34.127 32.500 -0.156 0.000 0.855 66 K HN -0.030 nan 8.250 nan 0.000 0.517 67 V N 2.161 121.964 119.914 -0.184 0.000 2.472 67 V HA 0.408 4.528 4.120 0.000 0.000 0.290 67 V C -0.185 175.766 176.094 -0.237 0.000 1.037 67 V CA -0.716 61.365 62.300 -0.365 0.000 0.908 67 V CB 1.764 33.051 31.823 -0.893 0.000 0.985 67 V HN 0.117 nan 8.190 nan 0.000 0.454 68 I N 3.799 124.238 120.570 -0.220 0.000 2.436 68 I HA 0.811 4.981 4.170 0.000 0.000 0.289 68 I C 0.001 176.050 176.117 -0.113 0.000 1.010 68 I CA -0.342 60.874 61.300 -0.140 0.000 1.098 68 I CB 1.834 39.745 38.000 -0.149 0.000 1.266 68 I HN 0.736 nan 8.210 nan 0.000 0.434 69 A N 5.589 128.392 122.820 -0.028 0.000 2.587 69 A HA 0.910 5.230 4.320 0.000 0.000 0.293 69 A C -1.089 176.530 177.584 0.059 0.000 1.087 69 A CA -0.628 51.431 52.037 0.036 0.000 0.692 69 A CB 2.030 21.100 19.000 0.116 0.000 1.291 69 A HN 0.547 nan 8.150 nan 0.000 0.407 70 V N -1.480 118.485 119.914 0.087 0.000 3.001 70 V HA 0.740 4.860 4.120 0.000 0.000 0.314 70 V C 0.074 176.235 176.094 0.112 0.000 1.099 70 V CA -1.130 61.223 62.300 0.089 0.000 0.989 70 V CB 1.625 33.520 31.823 0.120 0.000 1.040 70 V HN 1.037 nan 8.190 nan 0.000 0.434 71 R N 1.459 122.019 120.500 0.101 0.000 2.351 71 R HA 0.458 4.798 4.340 0.000 0.000 0.318 71 R C 0.464 176.808 176.300 0.074 0.000 1.055 71 R CA 0.536 56.682 56.100 0.077 0.000 0.968 71 R CB 0.286 30.633 30.300 0.079 0.000 0.974 71 R HN 1.199 nan 8.270 nan 0.000 0.439 72 G N 2.339 111.035 108.800 -0.173 0.000 2.537 72 G HA2 -0.054 3.906 3.960 0.000 0.000 0.273 72 G HA3 -0.054 3.906 3.960 0.000 0.000 0.273 72 G C 0.820 175.366 174.900 -0.591 0.000 1.189 72 G CA -0.699 43.959 45.100 -0.737 0.000 0.881 72 G HN 0.873 nan 8.290 nan 0.000 0.535 73 N N -0.529 117.576 118.700 -0.992 0.000 2.364 73 N HA -0.130 4.610 4.740 0.000 0.000 0.183 73 N C 1.399 176.741 175.510 -0.279 0.000 1.022 73 N CA 1.228 53.824 53.050 -0.756 0.000 0.883 73 N CB -0.421 37.571 38.487 -0.826 0.000 0.965 73 N HN 0.260 nan 8.380 nan 0.000 0.438 74 C N 0.331 119.495 119.300 -0.227 0.000 2.791 74 C HA 0.254 4.714 4.460 0.000 0.000 0.270 74 C C 0.195 175.129 174.990 -0.094 0.000 1.257 74 C CA -0.943 58.017 59.018 -0.096 0.000 1.699 74 C CB -0.926 26.814 27.740 0.000 0.000 1.904 74 C HN 0.258 nan 8.230 nan 0.000 0.603 75 D N 2.024 122.348 120.400 -0.127 0.000 2.255 75 D HA 0.385 5.025 4.640 0.000 0.000 0.249 75 D C 0.232 176.500 176.300 -0.054 0.000 1.078 75 D CA 0.669 54.618 54.000 -0.085 0.000 0.896 75 D CB 1.484 42.230 40.800 -0.089 0.000 1.194 75 D HN 0.459 nan 8.370 nan 0.000 0.429 76 S N 0.254 115.928 115.700 -0.042 0.000 2.740 76 S HA 0.313 4.783 4.470 0.000 0.000 0.300 76 S C 0.875 175.456 174.600 -0.031 0.000 1.147 76 S CA -0.757 57.426 58.200 -0.029 0.000 0.871 76 S CB 1.914 65.100 63.200 -0.022 0.000 1.173 76 S HN 0.342 nan 8.310 nan 0.000 0.510 77 E N -0.015 120.171 120.200 -0.023 0.000 2.097 77 E HA -0.146 4.204 4.350 0.000 0.000 0.196 77 E C 1.892 178.473 176.600 -0.032 0.000 1.000 77 E CA 1.405 57.789 56.400 -0.025 0.000 0.804 77 E CB -0.291 29.399 29.700 -0.017 0.000 0.740 77 E HN 0.444 nan 8.360 nan 0.000 0.454 78 V N 1.649 121.547 119.914 -0.027 0.000 2.490 78 V HA -0.236 3.884 4.120 0.000 0.000 0.250 78 V C 1.355 177.421 176.094 -0.047 0.000 1.061 78 V CA 2.042 64.324 62.300 -0.030 0.000 1.064 78 V CB -0.232 31.579 31.823 -0.020 0.000 0.670 78 V HN 0.212 nan 8.190 nan 0.000 0.461 79 D N -0.487 119.881 120.400 -0.053 0.000 2.097 79 D HA -0.210 4.430 4.640 0.000 0.000 0.195 79 D C 2.100 178.331 176.300 -0.114 0.000 0.989 79 D CA 1.781 55.733 54.000 -0.079 0.000 0.827 79 D CB -0.263 40.494 40.800 -0.072 0.000 0.966 79 D HN 0.553 nan 8.370 nan 0.000 0.456 80 Q N 0.347 120.089 119.800 -0.097 0.000 2.124 80 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 80 Q C 2.015 177.957 176.000 -0.097 0.000 0.977 80 Q CA 1.016 56.750 55.803 -0.114 0.000 0.850 80 Q CB -0.371 28.322 28.738 -0.076 0.000 0.901 80 Q HN 0.259 nan 8.270 nan 0.000 0.429 81 M N -0.961 118.599 119.600 -0.065 0.000 2.358 81 M HA -0.108 4.372 4.480 0.000 0.000 0.264 81 M C 0.966 177.245 176.300 -0.035 0.000 1.064 81 M CA 1.209 56.485 55.300 -0.040 0.000 1.093 81 M CB 0.161 32.743 32.600 -0.029 0.000 1.401 81 M HN 0.347 nan 8.290 nan 0.000 0.440 82 L N -0.566 120.609 121.223 -0.080 0.000 2.316 82 L HA 0.160 4.500 4.340 0.000 0.000 0.207 82 L C 0.492 177.237 176.870 -0.207 0.000 1.070 82 L CA -0.127 54.648 54.840 -0.109 0.000 0.820 82 L CB 0.017 42.006 42.059 -0.117 0.000 0.992 82 L HN 0.156 nan 8.230 nan 0.000 0.466 83 L N 0.079 121.134 121.223 -0.280 0.000 2.319 83 L HA 0.102 4.442 4.340 0.000 0.000 0.280 83 L C 0.780 177.432 176.870 -0.364 0.000 1.099 83 L CA -0.086 54.444 54.840 -0.517 0.000 0.828 83 L CB 0.771 42.317 42.059 -0.855 0.000 1.150 83 L HN 0.168 nan 8.230 nan 0.000 0.442 84 H N 3.466 122.341 119.070 -0.325 0.000 2.566 84 H HA 0.096 4.652 4.556 0.000 0.000 0.280 84 H C -0.631 174.699 175.328 0.003 0.000 1.042 84 H CA -0.273 55.709 56.048 -0.111 0.000 1.168 84 H CB -0.234 29.539 29.762 0.019 0.000 1.340 84 H HN 0.428 nan 8.280 nan 0.000 0.597 85 F N -1.774 118.239 119.950 0.105 0.000 2.588 85 F HA 0.546 5.073 4.527 0.000 0.000 0.314 85 F C -3.151 172.662 175.800 0.021 0.000 1.069 85 F CA -4.249 53.783 58.000 0.053 0.000 0.931 85 F CB 0.597 39.617 39.000 0.034 0.000 1.260 85 F HN -0.307 nan 8.300 nan 0.000 0.465 86 P HA 0.263 nan 4.420 nan 0.000 0.270 86 P C 0.509 177.891 177.300 0.137 0.000 1.242 86 P CA 0.028 63.187 63.100 0.099 0.000 0.768 86 P CB 0.566 32.300 31.700 0.058 0.000 0.820 87 I N 0.202 120.805 120.570 0.055 0.000 4.403 87 I HA 0.064 4.234 4.170 0.000 0.000 0.331 87 I C 1.306 177.435 176.117 0.020 0.000 1.327 87 I CA -0.033 61.308 61.300 0.068 0.000 1.175 87 I CB -0.328 37.699 38.000 0.045 0.000 1.165 87 I HN 0.123 nan 8.210 nan 0.000 0.413 88 T N 0.371 114.919 114.554 -0.009 0.000 3.025 88 T HA 0.194 4.544 4.350 0.000 0.000 0.270 88 T C 1.087 175.768 174.700 -0.031 0.000 1.126 88 T CA 0.545 62.634 62.100 -0.018 0.000 1.105 88 T CB -0.635 68.216 68.868 -0.028 0.000 0.884 88 T HN 0.427 nan 8.240 nan 0.000 0.522 89 A N 2.912 125.695 122.820 -0.062 0.000 2.454 89 A HA 0.479 4.799 4.320 0.000 0.000 0.260 89 A C -0.960 176.576 177.584 -0.081 0.000 1.106 89 A CA -1.471 50.482 52.037 -0.139 0.000 0.780 89 A CB 0.443 19.308 19.000 -0.225 0.000 1.044 89 A HN 0.168 nan 8.150 nan 0.000 0.498 90 P HA -0.041 nan 4.420 nan 0.000 0.220 90 P C -0.052 177.402 177.300 0.256 0.000 1.148 90 P CA 1.275 64.459 63.100 0.139 0.000 0.803 90 P CB 0.111 31.964 31.700 0.255 0.000 0.782 91 W N -2.599 118.683 121.300 -0.030 0.000 3.161 91 W HA 0.549 5.209 4.660 0.000 0.000 0.314 91 W C -1.865 174.491 176.519 -0.273 0.000 1.245 91 W CA -0.695 56.526 57.345 -0.208 0.000 1.191 91 W CB 0.533 29.766 29.460 -0.378 0.000 1.392 91 W HN -0.312 nan 8.180 nan 0.000 0.568 92 Q N 1.368 121.084 119.800 -0.140 0.000 2.377 92 Q HA 0.292 4.633 4.340 0.000 0.000 0.279 92 Q C -1.121 174.815 176.000 -0.107 0.000 1.049 92 Q CA -0.773 54.922 55.803 -0.180 0.000 0.825 92 Q CB 3.958 32.602 28.738 -0.157 0.000 1.401 92 Q HN 0.492 nan 8.270 nan 0.000 0.404 93 Q N 0.879 120.672 119.800 -0.011 0.000 2.266 93 Q HA 0.610 4.950 4.340 0.000 0.000 0.261 93 Q C -1.151 174.849 176.000 0.001 0.000 0.985 93 Q CA -0.616 55.206 55.803 0.032 0.000 0.873 93 Q CB 2.362 31.188 28.738 0.146 0.000 1.306 93 Q HN 0.308 nan 8.270 nan 0.000 0.447 94 V N 3.438 123.361 119.914 0.015 0.000 2.407 94 V HA 0.255 4.375 4.120 0.000 0.000 0.291 94 V C -0.876 175.217 176.094 -0.003 0.000 1.018 94 V CA -0.761 61.523 62.300 -0.026 0.000 0.842 94 V CB 1.378 33.180 31.823 -0.035 0.000 0.996 94 V HN 0.585 nan 8.190 nan 0.000 0.426 95 L N 6.431 127.638 121.223 -0.027 0.000 2.281 95 L HA 0.499 4.839 4.340 0.000 0.000 0.285 95 L C -0.081 176.776 176.870 -0.023 0.000 1.074 95 L CA 0.678 55.513 54.840 -0.009 0.000 0.817 95 L CB 0.741 42.793 42.059 -0.011 0.000 1.168 95 L HN 0.467 nan 8.230 nan 0.000 0.434 96 L N 2.386 123.611 121.223 0.004 0.000 2.286 96 L HA 0.430 4.770 4.340 0.000 0.000 0.265 96 L C 1.385 178.265 176.870 0.017 0.000 1.012 96 L CA -0.837 54.008 54.840 0.008 0.000 0.818 96 L CB 1.287 43.361 42.059 0.024 0.000 1.337 96 L HN 0.578 nan 8.230 nan 0.000 0.438 97 E N 0.510 120.723 120.200 0.021 0.000 2.035 97 E HA -0.233 4.117 4.350 0.000 0.000 0.204 97 E C 0.531 177.145 176.600 0.024 0.000 1.025 97 E CA 1.858 58.271 56.400 0.023 0.000 0.835 97 E CB 0.038 29.753 29.700 0.025 0.000 0.764 97 E HN 0.396 nan 8.360 nan 0.000 0.457 98 K N 0.520 120.936 120.400 0.027 0.000 2.576 98 K HA 0.112 4.432 4.320 0.000 0.000 0.209 98 K C -0.239 176.386 176.600 0.042 0.000 1.049 98 K CA -0.084 56.222 56.287 0.031 0.000 1.140 98 K CB 0.505 33.022 32.500 0.028 0.000 0.871 98 K HN 0.188 nan 8.250 nan 0.000 0.479 99 Q N -0.973 118.854 119.800 0.045 0.000 3.044 99 Q HA 0.250 4.590 4.340 0.000 0.000 0.299 99 Q C -1.556 174.483 176.000 0.064 0.000 0.896 99 Q CA -1.076 54.764 55.803 0.061 0.000 0.802 99 Q CB 0.670 29.453 28.738 0.076 0.000 1.649 99 Q HN -0.009 nan 8.270 nan 0.000 0.483 100 R N 0.426 120.977 120.500 0.085 0.000 2.532 100 R HA 0.693 5.033 4.340 0.000 0.000 0.295 100 R C -0.704 175.676 176.300 0.134 0.000 0.968 100 R CA -0.728 55.431 56.100 0.099 0.000 0.916 100 R CB 1.386 31.752 30.300 0.110 0.000 1.124 100 R HN 0.477 nan 8.270 nan 0.000 0.463 101 L N 3.367 124.673 121.223 0.139 0.000 2.313 101 L HA 0.426 4.766 4.340 0.000 0.000 0.283 101 L C -0.815 176.184 176.870 0.215 0.000 1.013 101 L CA -0.646 54.304 54.840 0.183 0.000 0.816 101 L CB 1.206 43.373 42.059 0.179 0.000 1.236 101 L HN 0.498 nan 8.230 nan 0.000 0.419 102 F N 5.134 125.152 119.950 0.113 0.000 2.332 102 F HA 0.462 4.989 4.527 0.000 0.000 0.368 102 F C -0.473 175.419 175.800 0.153 0.000 1.110 102 F CA -0.505 57.554 58.000 0.099 0.000 1.087 102 F CB 0.600 39.602 39.000 0.004 0.000 1.235 102 F HN 0.231 nan 8.300 nan 0.000 0.470 103 L N 5.845 127.021 121.223 -0.077 0.000 2.276 103 L HA 0.584 4.924 4.340 0.000 0.000 0.286 103 L C 0.180 177.075 176.870 0.042 0.000 1.061 103 L CA -0.355 54.526 54.840 0.070 0.000 0.807 103 L CB 1.403 43.510 42.059 0.081 0.000 1.177 103 L HN 0.576 nan 8.230 nan 0.000 0.429 104 T N -0.915 113.783 114.554 0.240 0.000 2.885 104 T HA 0.191 4.541 4.350 0.000 0.000 0.322 104 T C 0.323 175.250 174.700 0.377 0.000 1.387 104 T CA -0.407 61.890 62.100 0.327 0.000 1.041 104 T CB 1.293 70.438 68.868 0.461 0.000 1.287 104 T HN 0.707 nan 8.240 nan 0.000 0.491 105 H N 2.094 121.355 119.070 0.319 0.000 2.326 105 H HA 0.221 4.777 4.556 0.000 0.000 0.301 105 H C 1.716 177.284 175.328 0.399 0.000 1.081 105 H CA 3.378 59.628 56.048 0.336 0.000 1.334 105 H CB -0.028 29.950 29.762 0.361 0.000 1.385 105 H HN 0.928 nan 8.280 nan 0.000 0.504 106 G N -2.034 106.960 108.800 0.322 0.000 2.738 106 G HA2 -0.231 3.729 3.960 0.000 0.000 0.195 106 G HA3 -0.231 3.729 3.960 0.000 0.000 0.195 106 G C 1.048 176.022 174.900 0.124 0.000 1.001 106 G CA 0.322 45.554 45.100 0.220 0.000 0.759 106 G HN 0.681 nan 8.290 nan 0.000 0.494 107 H N -0.050 118.929 119.070 -0.151 0.000 2.482 107 H HA 0.506 5.062 4.556 0.000 0.000 0.286 107 H C 2.344 177.609 175.328 -0.105 0.000 1.017 107 H CA 0.945 56.862 56.048 -0.220 0.000 1.322 107 H CB 0.008 29.572 29.762 -0.330 0.000 1.426 107 H HN 0.388 nan 8.280 nan 0.000 0.546 108 L N -0.898 120.059 121.223 -0.443 0.000 2.349 108 L HA 0.252 4.592 4.340 0.000 0.000 0.200 108 L C -0.215 176.290 176.870 -0.608 0.000 1.064 108 L CA 0.001 54.535 54.840 -0.510 0.000 0.821 108 L CB 0.303 42.054 42.059 -0.513 0.000 1.027 108 L HN 0.098 nan 8.230 nan 0.000 0.476 109 F N -0.478 119.431 119.950 -0.069 0.000 2.532 109 F HA 0.709 5.236 4.527 0.000 0.000 0.321 109 F C 0.527 176.268 175.800 -0.098 0.000 1.089 109 F CA -0.631 57.332 58.000 -0.062 0.000 0.926 109 F CB 1.943 40.965 39.000 0.036 0.000 1.168 109 F HN -0.069 nan 8.300 nan 0.000 0.459 110 G N 1.916 110.696 108.800 -0.032 0.000 2.325 110 G HA2 0.244 4.204 3.960 0.000 0.000 0.295 110 G HA3 0.244 4.204 3.960 0.000 0.000 0.295 110 G C -2.734 171.956 174.900 -0.350 0.000 1.274 110 G CA -0.736 44.170 45.100 -0.323 0.000 0.857 110 G HN 0.237 nan 8.290 nan 0.000 0.499 111 P HA -0.041 nan 4.420 nan 0.000 0.219 111 P C 1.116 178.372 177.300 -0.074 0.000 1.144 111 P CA 1.349 64.329 63.100 -0.199 0.000 0.806 111 P CB 0.300 31.936 31.700 -0.107 0.000 0.771 112 E N -2.236 117.907 120.200 -0.096 0.000 2.460 112 E HA 0.096 4.446 4.350 0.000 0.000 0.200 112 E C 0.450 177.010 176.600 -0.066 0.000 1.011 112 E CA 0.265 56.632 56.400 -0.056 0.000 0.912 112 E CB -0.314 29.361 29.700 -0.041 0.000 0.953 112 E HN 0.341 nan 8.360 nan 0.000 0.494 113 N N 0.865 119.515 118.700 -0.084 0.000 2.726 113 N HA 0.174 4.914 4.740 0.000 0.000 0.253 113 N C -0.925 174.574 175.510 -0.018 0.000 1.530 113 N CA -0.083 52.923 53.050 -0.073 0.000 0.772 113 N CB 0.518 38.913 38.487 -0.154 0.000 1.220 113 N HN -0.091 nan 8.380 nan 0.000 0.508 114 L N 2.191 123.379 121.223 -0.058 0.000 2.416 114 L HA 0.368 4.708 4.340 0.000 0.000 0.272 114 L C -1.845 174.918 176.870 -0.178 0.000 1.161 114 L CA -1.269 53.498 54.840 -0.121 0.000 0.845 114 L CB 0.055 42.053 42.059 -0.102 0.000 1.119 114 L HN 0.284 nan 8.230 nan 0.000 0.464 115 P HA 0.316 nan 4.420 nan 0.000 0.282 115 P C -0.999 176.033 177.300 -0.446 0.000 1.259 115 P CA -0.649 62.063 63.100 -0.646 0.000 0.826 115 P CB 1.058 31.825 31.700 -1.555 0.000 1.064 116 A N 2.516 125.130 122.820 -0.344 0.000 2.454 116 A HA 0.500 4.820 4.320 0.000 0.000 0.260 116 A C -0.305 177.158 177.584 -0.202 0.000 1.106 116 A CA 0.242 52.152 52.037 -0.212 0.000 0.780 116 A CB -0.776 18.136 19.000 -0.147 0.000 1.044 116 A HN 0.507 nan 8.150 nan 0.000 0.498 117 L N 2.000 123.139 121.223 -0.140 0.000 2.397 117 L HA 0.397 4.737 4.340 0.000 0.000 0.251 117 L C -0.114 176.732 176.870 -0.041 0.000 1.064 117 L CA -0.923 53.866 54.840 -0.085 0.000 0.859 117 L CB 2.178 44.186 42.059 -0.084 0.000 1.468 117 L HN 0.781 nan 8.230 nan 0.000 0.411 118 N N 0.102 118.798 118.700 -0.008 0.000 2.508 118 N HA 0.203 4.943 4.740 0.000 0.000 0.285 118 N C -0.819 174.694 175.510 0.006 0.000 1.144 118 N CA -0.618 52.433 53.050 0.001 0.000 0.978 118 N CB 0.991 39.489 38.487 0.018 0.000 1.180 118 N HN 0.470 nan 8.380 nan 0.000 0.484 119 Q N 1.386 121.183 119.800 -0.005 0.000 2.283 119 Q HA -0.149 4.191 4.340 0.000 0.000 0.301 119 Q C -0.268 175.743 176.000 0.018 0.000 1.063 119 Q CA 0.657 56.450 55.803 -0.018 0.000 0.952 119 Q CB 0.101 28.826 28.738 -0.022 0.000 1.166 119 Q HN 0.621 nan 8.270 nan 0.000 0.381 120 N N 1.983 120.687 118.700 0.007 0.000 2.948 120 N HA -0.182 4.558 4.740 0.000 0.000 0.239 120 N C -1.107 174.564 175.510 0.268 0.000 0.954 120 N CA 0.993 54.136 53.050 0.155 0.000 0.941 120 N CB -0.542 38.059 38.487 0.189 0.000 1.101 120 N HN 0.642 nan 8.380 nan 0.000 0.579 121 D N 0.376 120.878 120.400 0.169 0.000 2.398 121 D HA 0.402 5.042 4.640 0.000 0.000 0.247 121 D C 0.400 176.855 176.300 0.258 0.000 1.227 121 D CA 0.095 54.201 54.000 0.176 0.000 0.980 121 D CB 1.252 42.120 40.800 0.113 0.000 1.106 121 D HN -0.152 nan 8.370 nan 0.000 0.493 122 V N 1.554 121.606 119.914 0.230 0.000 2.487 122 V HA 0.227 4.347 4.120 0.000 0.000 0.298 122 V C -0.020 176.229 176.094 0.258 0.000 1.028 122 V CA -0.814 61.644 62.300 0.263 0.000 0.860 122 V CB 1.852 33.779 31.823 0.174 0.000 0.991 122 V HN 0.324 nan 8.190 nan 0.000 0.427 123 L N 6.051 127.430 121.223 0.259 0.000 2.283 123 L HA 0.511 4.851 4.340 0.000 0.000 0.287 123 L C -0.833 176.234 176.870 0.328 0.000 1.073 123 L CA -0.169 54.805 54.840 0.223 0.000 0.822 123 L CB 1.217 43.256 42.059 -0.032 0.000 1.186 123 L HN 0.476 nan 8.230 nan 0.000 0.436 124 V N 6.741 126.873 119.914 0.364 0.000 2.347 124 V HA 0.447 4.567 4.120 0.000 0.000 0.280 124 V C -0.594 175.706 176.094 0.344 0.000 1.021 124 V CA -0.467 62.019 62.300 0.310 0.000 0.847 124 V CB 1.025 33.030 31.823 0.304 0.000 0.990 124 V HN 0.731 nan 8.190 nan 0.000 0.444 125 Y N 2.740 123.080 120.300 0.067 0.000 2.670 125 Y HA 0.961 5.511 4.550 0.000 0.000 0.334 125 Y C 0.161 176.046 175.900 -0.027 0.000 1.185 125 Y CA -0.317 57.815 58.100 0.053 0.000 1.053 125 Y CB 1.502 40.001 38.460 0.065 0.000 1.298 125 Y HN 0.635 nan 8.280 nan 0.000 0.459 126 G N -0.518 108.253 108.800 -0.048 0.000 3.377 126 G HA2 0.369 4.329 3.960 0.000 0.000 0.182 126 G HA3 0.369 4.329 3.960 0.000 0.000 0.182 126 G C -0.322 174.584 174.900 0.009 0.000 1.166 126 G CA 0.373 45.377 45.100 -0.160 0.000 0.771 126 G HN 1.381 nan 8.290 nan 0.000 0.701 127 H N -1.367 117.549 119.070 -0.256 0.000 4.976 127 H HA -0.326 4.230 4.556 0.000 0.000 0.083 127 H C 1.913 177.399 175.328 0.264 0.000 0.569 127 H CA 3.940 59.973 56.048 -0.024 0.000 1.128 127 H CB -1.507 28.170 29.762 -0.142 0.000 0.529 127 H HN 0.764 nan 8.280 nan 0.000 0.693 128 T N -3.186 111.458 114.554 0.149 0.000 3.067 128 T HA 0.027 4.377 4.350 0.000 0.000 0.261 128 T C 0.950 175.735 174.700 0.142 0.000 1.110 128 T CA 1.053 63.181 62.100 0.047 0.000 1.113 128 T CB -0.324 68.619 68.868 0.127 0.000 0.917 128 T HN 0.849 nan 8.240 nan 0.000 0.499 129 H N 0.359 119.406 119.070 -0.037 0.000 3.080 129 H HA -0.105 4.451 4.556 0.000 0.000 0.254 129 H C -0.691 174.616 175.328 -0.035 0.000 1.179 129 H CA 0.282 56.317 56.048 -0.022 0.000 1.144 129 H CB -2.031 27.729 29.762 -0.004 0.000 1.261 129 H HN 0.418 nan 8.280 nan 0.000 0.333 130 L N 1.657 122.917 121.223 0.062 0.000 2.313 130 L HA 0.415 4.755 4.340 0.000 0.000 0.283 130 L C -2.181 174.655 176.870 -0.056 0.000 1.013 130 L CA -1.919 52.930 54.840 0.015 0.000 0.816 130 L CB 1.499 43.580 42.059 0.035 0.000 1.236 130 L HN -0.213 nan 8.230 nan 0.000 0.419 131 P HA 0.185 nan 4.420 nan 0.000 0.271 131 P C -1.063 176.179 177.300 -0.095 0.000 1.216 131 P CA -0.138 62.890 63.100 -0.120 0.000 0.776 131 P CB 1.043 32.694 31.700 -0.081 0.000 0.881 132 V N 1.763 121.586 119.914 -0.152 0.000 2.891 132 V HA 0.742 4.862 4.120 0.000 0.000 0.304 132 V C -0.571 175.547 176.094 0.040 0.000 1.171 132 V CA -0.730 61.549 62.300 -0.036 0.000 0.943 132 V CB 2.098 33.929 31.823 0.013 0.000 1.037 132 V HN 0.613 nan 8.190 nan 0.000 0.427 133 A N 4.177 127.088 122.820 0.151 0.000 2.893 133 A HA 0.734 5.055 4.320 0.000 0.000 0.298 133 A C -0.633 177.063 177.584 0.187 0.000 1.227 133 A CA -0.160 52.029 52.037 0.254 0.000 0.845 133 A CB 0.596 19.733 19.000 0.229 0.000 1.430 133 A HN 1.012 nan 8.150 nan 0.000 0.493 134 E N 0.554 120.894 120.200 0.234 0.000 2.437 134 E HA 0.465 4.815 4.350 0.000 0.000 0.280 134 E C -1.071 175.684 176.600 0.257 0.000 1.044 134 E CA -0.886 55.636 56.400 0.203 0.000 0.826 134 E CB 0.875 30.640 29.700 0.108 0.000 1.358 134 E HN 0.385 nan 8.360 nan 0.000 0.459 135 Q N 1.254 121.142 119.800 0.147 0.000 2.257 135 Q HA 0.382 4.722 4.340 0.000 0.000 0.255 135 Q C -1.037 174.855 176.000 -0.179 0.000 0.920 135 Q CA -0.612 55.132 55.803 -0.098 0.000 0.927 135 Q CB 1.050 29.642 28.738 -0.243 0.000 1.229 135 Q HN 0.454 nan 8.270 nan 0.000 0.433 136 R N 3.132 123.459 120.500 -0.288 0.000 2.500 136 R HA 0.463 4.803 4.340 0.000 0.000 0.299 136 R C -0.015 176.134 176.300 -0.252 0.000 1.038 136 R CA 0.005 55.916 56.100 -0.315 0.000 0.903 136 R CB 1.598 31.537 30.300 -0.601 0.000 1.177 136 R HN 1.042 nan 8.270 nan 0.000 0.455 137 G N 2.784 111.474 108.800 -0.183 0.000 2.509 137 G HA2 -0.365 3.596 3.960 0.000 0.000 0.259 137 G HA3 -0.365 3.596 3.960 0.000 0.000 0.259 137 G C 0.551 175.349 174.900 -0.170 0.000 1.169 137 G CA 0.363 45.378 45.100 -0.141 0.000 0.953 137 G HN 0.661 nan 8.290 nan 0.000 0.563 138 E N 0.802 120.915 120.200 -0.145 0.000 2.479 138 E HA 0.218 4.568 4.350 0.000 0.000 0.193 138 E C 1.209 177.678 176.600 -0.219 0.000 1.049 138 E CA 1.045 57.348 56.400 -0.162 0.000 0.870 138 E CB -0.065 29.576 29.700 -0.098 0.000 0.944 138 E HN 1.161 nan 8.360 nan 0.000 0.492 139 I N -2.930 117.515 120.570 -0.209 0.000 3.170 139 I HA 0.601 4.771 4.170 0.000 0.000 0.312 139 I C -0.626 175.349 176.117 -0.236 0.000 1.085 139 I CA -1.475 59.724 61.300 -0.168 0.000 0.999 139 I CB 1.101 39.119 38.000 0.030 0.000 1.233 139 I HN -0.308 nan 8.210 nan 0.000 0.467 140 F N 0.320 120.346 119.950 0.128 0.000 2.425 140 F HA 0.532 5.059 4.527 0.000 0.000 0.331 140 F C 0.275 176.286 175.800 0.351 0.000 1.085 140 F CA -0.179 57.915 58.000 0.157 0.000 1.028 140 F CB 1.083 40.134 39.000 0.085 0.000 1.177 140 F HN 0.370 nan 8.300 nan 0.000 0.487 141 H N 1.752 121.017 119.070 0.325 0.000 2.469 141 H HA 0.407 4.963 4.556 0.000 0.000 0.342 141 H C -1.560 173.974 175.328 0.344 0.000 1.115 141 H CA -0.791 55.454 56.048 0.327 0.000 1.204 141 H CB 2.210 32.149 29.762 0.295 0.000 1.492 141 H HN 0.480 nan 8.280 nan 0.000 0.499 142 F N 3.533 123.573 119.950 0.150 0.000 2.557 142 F HA 0.276 4.803 4.527 0.000 0.000 0.316 142 F C -1.324 174.299 175.800 -0.296 0.000 1.141 142 F CA -0.823 57.128 58.000 -0.081 0.000 0.922 142 F CB 1.381 40.280 39.000 -0.168 0.000 1.194 142 F HN 0.439 nan 8.300 nan 0.000 0.443 143 N N 7.615 125.799 118.700 -0.862 0.000 2.519 143 N HA 0.367 5.107 4.740 0.000 0.000 0.286 143 N C -2.529 172.461 175.510 -0.867 0.000 1.079 143 N CA -1.950 50.559 53.050 -0.902 0.000 0.878 143 N CB 2.977 40.971 38.487 -0.820 0.000 1.375 143 N HN 0.301 nan 8.380 nan 0.000 0.514 144 P HA 0.111 nan 4.420 nan 0.000 0.242 144 P C 0.701 177.833 177.300 -0.280 0.000 1.197 144 P CA 0.657 63.423 63.100 -0.557 0.000 0.765 144 P CB -0.008 31.494 31.700 -0.329 0.000 0.936 145 G N 0.217 108.856 108.800 -0.269 0.000 2.698 145 G HA2 -0.191 3.769 3.960 0.000 0.000 0.233 145 G HA3 -0.191 3.769 3.960 0.000 0.000 0.233 145 G C -0.630 174.191 174.900 -0.132 0.000 1.352 145 G CA -0.162 44.846 45.100 -0.153 0.000 0.879 145 G HN 0.452 nan 8.290 nan 0.000 0.567 146 S N -1.337 114.291 115.700 -0.119 0.000 2.565 146 S HA 0.571 5.041 4.470 0.000 0.000 0.290 146 S C 1.440 176.017 174.600 -0.039 0.000 1.150 146 S CA 0.411 58.516 58.200 -0.157 0.000 1.058 146 S CB 1.513 64.502 63.200 -0.351 0.000 1.032 146 S HN 2.070 nan 8.310 nan 0.000 0.510 147 V N 2.222 122.132 119.914 -0.007 0.000 3.541 147 V HA 0.235 4.355 4.120 0.000 0.000 0.267 147 V C 1.061 177.182 176.094 0.044 0.000 1.213 147 V CA 1.218 63.541 62.300 0.038 0.000 1.149 147 V CB -0.356 31.490 31.823 0.038 0.000 0.822 147 V HN 0.869 nan 8.190 nan 0.000 0.462 148 S N -0.589 115.140 115.700 0.049 0.000 2.648 148 S HA 0.417 4.887 4.470 0.000 0.000 0.270 148 S C 0.438 175.088 174.600 0.083 0.000 1.080 148 S CA 0.352 58.598 58.200 0.078 0.000 1.159 148 S CB 0.403 63.672 63.200 0.115 0.000 1.091 148 S HN 0.537 nan 8.310 nan 0.000 0.605 149 I N 3.114 123.733 120.570 0.082 0.000 2.901 149 I HA 0.367 4.537 4.170 0.000 0.000 0.289 149 I C -3.017 173.202 176.117 0.170 0.000 1.553 149 I CA -2.063 59.307 61.300 0.118 0.000 0.829 149 I CB 1.762 39.845 38.000 0.139 0.000 1.840 149 I HN -0.042 nan 8.210 nan 0.000 0.606 150 P HA 0.191 nan 4.420 nan 0.000 0.268 150 P C -1.032 176.326 177.300 0.097 0.000 1.205 150 P CA 0.163 63.320 63.100 0.095 0.000 0.771 150 P CB 1.303 33.034 31.700 0.051 0.000 0.858 151 K N 0.445 120.903 120.400 0.097 0.000 2.307 151 K HA 0.559 4.879 4.320 0.000 0.000 0.239 151 K C 1.153 177.772 176.600 0.032 0.000 1.083 151 K CA -0.321 55.996 56.287 0.049 0.000 0.913 151 K CB 0.442 32.957 32.500 0.024 0.000 1.322 151 K HN 0.582 nan 8.250 nan 0.000 0.514 152 G N -0.342 108.468 108.800 0.016 0.000 3.163 152 G HA2 -0.347 3.613 3.960 0.000 0.000 0.227 152 G HA3 -0.347 3.613 3.960 0.000 0.000 0.227 152 G C 0.728 175.636 174.900 0.012 0.000 1.300 152 G CA 1.041 46.149 45.100 0.013 0.000 0.867 152 G HN 1.180 nan 8.290 nan 0.000 0.533 153 G N -0.839 107.970 108.800 0.016 0.000 3.288 153 G HA2 -0.039 3.921 3.960 0.000 0.000 0.219 153 G HA3 -0.039 3.921 3.960 0.000 0.000 0.219 153 G C -0.144 174.765 174.900 0.015 0.000 0.944 153 G CA 0.536 45.644 45.100 0.014 0.000 0.854 153 G HN 0.853 nan 8.290 nan 0.000 0.632 154 N N 1.509 120.219 118.700 0.017 0.000 2.493 154 N HA 0.489 5.229 4.740 0.000 0.000 0.275 154 N C -2.659 172.864 175.510 0.021 0.000 1.186 154 N CA -0.769 52.291 53.050 0.015 0.000 0.978 154 N CB 1.384 39.877 38.487 0.009 0.000 1.184 154 N HN 0.072 nan 8.380 nan 0.000 0.487 155 P HA 0.178 nan 4.420 nan 0.000 0.276 155 P C -0.738 176.584 177.300 0.036 0.000 1.252 155 P CA -0.491 62.627 63.100 0.030 0.000 0.802 155 P CB 0.373 32.093 31.700 0.033 0.000 1.035 156 A N 1.382 124.230 122.820 0.046 0.000 2.531 156 A HA 0.471 4.791 4.320 0.000 0.000 0.236 156 A C 0.439 178.068 177.584 0.076 0.000 1.062 156 A CA 0.676 52.745 52.037 0.054 0.000 0.760 156 A CB -0.802 18.233 19.000 0.059 0.000 0.995 156 A HN 0.636 nan 8.150 nan 0.000 0.501 157 S N 0.271 116.019 115.700 0.080 0.000 2.625 157 S HA 0.825 5.295 4.470 0.000 0.000 0.271 157 S C -0.797 173.915 174.600 0.186 0.000 1.161 157 S CA -0.293 57.977 58.200 0.117 0.000 0.820 157 S CB 1.156 64.360 63.200 0.007 0.000 1.137 157 S HN 1.745 nan 8.310 nan 0.000 0.470 158 Y N -1.299 119.005 120.300 0.007 0.000 2.715 158 Y HA 0.955 5.505 4.550 0.000 0.000 0.331 158 Y C -0.179 175.762 175.900 0.067 0.000 1.197 158 Y CA -0.933 57.186 58.100 0.032 0.000 1.079 158 Y CB 0.594 39.092 38.460 0.065 0.000 1.298 158 Y HN 1.054 nan 8.280 nan 0.000 0.477 159 G N 0.580 109.486 108.800 0.177 0.000 2.537 159 G HA2 0.664 4.624 3.960 0.000 0.000 0.308 159 G HA3 0.664 4.624 3.960 0.000 0.000 0.308 159 G C -1.929 173.263 174.900 0.486 0.000 1.237 159 G CA -1.056 44.184 45.100 0.234 0.000 0.968 159 G HN 0.691 nan 8.290 nan 0.000 0.481 160 M N 0.727 120.583 119.600 0.427 0.000 2.371 160 M HA 0.516 4.996 4.480 0.000 0.000 0.287 160 M C -1.880 174.571 176.300 0.251 0.000 1.149 160 M CA -0.628 54.901 55.300 0.382 0.000 0.929 160 M CB 2.293 35.015 32.600 0.203 0.000 1.683 160 M HN 0.416 nan 8.290 nan 0.000 0.470 161 L N 3.446 124.851 121.223 0.303 0.000 2.319 161 L HA 0.656 4.996 4.340 0.000 0.000 0.281 161 L C -1.704 175.221 176.870 0.091 0.000 1.005 161 L CA -0.156 54.769 54.840 0.140 0.000 0.828 161 L CB 1.044 43.255 42.059 0.252 0.000 1.227 161 L HN 0.809 nan 8.230 nan 0.000 0.415 162 D N 3.832 124.247 120.400 0.024 0.000 2.970 162 D HA 0.273 4.913 4.640 0.000 0.000 0.230 162 D C -0.361 175.935 176.300 -0.008 0.000 1.276 162 D CA -0.179 53.834 54.000 0.022 0.000 0.910 162 D CB 1.139 41.957 40.800 0.031 0.000 1.590 162 D HN 0.479 nan 8.370 nan 0.000 0.551 163 N N 3.706 122.405 118.700 -0.003 0.000 2.727 163 N HA -0.200 4.540 4.740 0.000 0.000 0.249 163 N C -0.758 174.733 175.510 -0.033 0.000 1.048 163 N CA 1.265 54.308 53.050 -0.012 0.000 0.714 163 N CB -0.565 37.916 38.487 -0.012 0.000 0.959 163 N HN 0.754 nan 8.380 nan 0.000 0.544 164 D N -2.321 118.053 120.400 -0.043 0.000 2.945 164 D HA -0.180 4.460 4.640 0.000 0.000 0.225 164 D C -0.597 175.623 176.300 -0.132 0.000 1.158 164 D CA 0.965 54.916 54.000 -0.082 0.000 0.805 164 D CB -1.050 39.712 40.800 -0.063 0.000 1.098 164 D HN 0.232 nan 8.370 nan 0.000 0.426 165 V N 1.361 121.202 119.914 -0.123 0.000 2.444 165 V HA 0.369 4.489 4.120 0.000 0.000 0.294 165 V C 0.597 176.574 176.094 -0.196 0.000 1.022 165 V CA -0.696 61.515 62.300 -0.148 0.000 0.850 165 V CB 2.151 33.923 31.823 -0.085 0.000 0.992 165 V HN 0.030 nan 8.190 nan 0.000 0.426 166 L N 4.083 125.121 121.223 -0.308 0.000 2.265 166 L HA 0.536 4.876 4.340 0.000 0.000 0.288 166 L C 0.195 176.933 176.870 -0.220 0.000 1.058 166 L CA 0.273 54.820 54.840 -0.488 0.000 0.809 166 L CB 1.443 42.973 42.059 -0.881 0.000 1.179 166 L HN 0.635 nan 8.230 nan 0.000 0.429 167 S N 2.214 117.867 115.700 -0.079 0.000 2.521 167 S HA 0.535 5.005 4.470 0.000 0.000 0.295 167 S C -0.487 174.187 174.600 0.124 0.000 1.098 167 S CA -0.568 57.658 58.200 0.043 0.000 0.999 167 S CB 2.316 65.507 63.200 -0.016 0.000 1.034 167 S HN 0.218 nan 8.310 nan 0.000 0.483 168 V N 4.510 124.457 119.914 0.054 0.000 2.350 168 V HA 0.496 4.616 4.120 0.000 0.000 0.276 168 V C -0.389 175.605 176.094 -0.166 0.000 1.028 168 V CA -0.378 61.876 62.300 -0.077 0.000 0.860 168 V CB 0.556 32.326 31.823 -0.088 0.000 0.990 168 V HN 0.733 nan 8.190 nan 0.000 0.453 169 I N 3.483 123.830 120.570 -0.372 0.000 2.530 169 I HA 0.673 4.843 4.170 0.000 0.000 0.297 169 I C 0.576 176.568 176.117 -0.209 0.000 1.011 169 I CA -0.833 60.242 61.300 -0.374 0.000 1.107 169 I CB 1.941 39.563 38.000 -0.629 0.000 1.285 169 I HN 0.621 nan 8.210 nan 0.000 0.436 170 A N 5.651 128.465 122.820 -0.010 0.000 2.450 170 A HA 0.261 4.581 4.320 0.000 0.000 0.255 170 A C 1.125 178.855 177.584 0.243 0.000 1.096 170 A CA -0.201 51.893 52.037 0.095 0.000 0.778 170 A CB 0.283 19.321 19.000 0.063 0.000 1.031 170 A HN 0.938 nan 8.150 nan 0.000 0.494 171 L N 1.774 123.153 121.223 0.261 0.000 2.129 171 L HA -0.248 4.092 4.340 0.000 0.000 0.212 171 L C 1.817 178.764 176.870 0.129 0.000 1.087 171 L CA 1.882 56.855 54.840 0.223 0.000 0.757 171 L CB -0.162 41.970 42.059 0.121 0.000 0.896 171 L HN 0.865 nan 8.230 nan 0.000 0.434 172 N N -1.465 117.298 118.700 0.104 0.000 2.638 172 N HA -0.095 4.645 4.740 0.000 0.000 0.220 172 N C 1.412 176.966 175.510 0.072 0.000 1.031 172 N CA 0.371 53.464 53.050 0.070 0.000 1.062 172 N CB -0.179 38.338 38.487 0.050 0.000 1.406 172 N HN -0.014 nan 8.380 nan 0.000 0.495 173 D N 0.676 121.116 120.400 0.066 0.000 2.154 173 D HA -0.238 4.402 4.640 0.000 0.000 0.190 173 D C 0.310 176.650 176.300 0.067 0.000 1.003 173 D CA 1.492 55.525 54.000 0.055 0.000 0.849 173 D CB 0.067 40.894 40.800 0.045 0.000 0.942 173 D HN 0.239 nan 8.370 nan 0.000 0.446 174 Q N -1.335 118.523 119.800 0.096 0.000 2.466 174 Q HA -0.171 4.169 4.340 0.000 0.000 0.248 174 Q C -0.705 175.333 176.000 0.063 0.000 0.791 174 Q CA 0.724 56.599 55.803 0.119 0.000 1.225 174 Q CB -1.444 27.362 28.738 0.114 0.000 1.418 174 Q HN 0.346 nan 8.270 nan 0.000 0.662 175 S N -0.602 115.123 115.700 0.042 0.000 2.610 175 S HA 0.618 5.088 4.470 0.000 0.000 0.273 175 S C 0.368 174.967 174.600 -0.001 0.000 1.274 175 S CA -0.811 57.401 58.200 0.020 0.000 1.023 175 S CB 1.114 64.326 63.200 0.020 0.000 0.962 175 S HN 0.328 nan 8.310 nan 0.000 0.523 176 I N 2.893 123.459 120.570 -0.007 0.000 2.347 176 I HA 0.119 4.289 4.170 0.000 0.000 0.294 176 I C 0.960 177.069 176.117 -0.014 0.000 1.090 176 I CA -0.222 61.067 61.300 -0.020 0.000 1.314 176 I CB 0.106 38.099 38.000 -0.013 0.000 1.423 176 I HN 0.725 nan 8.210 nan 0.000 0.503 177 I N 5.386 125.941 120.570 -0.024 0.000 2.333 177 I HA 0.017 4.187 4.170 0.000 0.000 0.246 177 I C 1.113 177.227 176.117 -0.006 0.000 1.106 177 I CA 0.691 61.981 61.300 -0.015 0.000 1.411 177 I CB 0.012 37.995 38.000 -0.027 0.000 1.082 177 I HN 0.676 nan 8.210 nan 0.000 0.420 178 A N 0.518 123.337 122.820 -0.002 0.000 2.605 178 A HA 0.692 5.012 4.320 0.000 0.000 0.294 178 A C -1.264 176.343 177.584 0.038 0.000 1.062 178 A CA -0.480 51.569 52.037 0.020 0.000 0.682 178 A CB 1.552 20.568 19.000 0.027 0.000 1.278 178 A HN 0.231 nan 8.150 nan 0.000 0.410 179 Q N -0.347 119.476 119.800 0.038 0.000 2.578 179 Q HA 0.745 5.085 4.340 0.000 0.000 0.284 179 Q C -2.215 173.790 176.000 0.009 0.000 0.960 179 Q CA -0.896 54.920 55.803 0.021 0.000 0.809 179 Q CB 1.928 30.662 28.738 -0.007 0.000 1.462 179 Q HN 1.817 nan 8.270 nan 0.000 0.392 180 V N 0.395 120.283 119.914 -0.043 0.000 2.852 180 V HA 0.783 4.903 4.120 0.000 0.000 0.300 180 V C -1.379 174.612 176.094 -0.172 0.000 1.205 180 V CA 0.073 62.344 62.300 -0.049 0.000 0.940 180 V CB 1.957 33.799 31.823 0.032 0.000 1.047 180 V HN 1.129 nan 8.190 nan 0.000 0.429 181 A N 5.947 128.693 122.820 -0.123 0.000 2.401 181 A HA 0.612 4.932 4.320 0.000 0.000 0.259 181 A C 0.722 178.116 177.584 -0.316 0.000 1.103 181 A CA 0.186 52.123 52.037 -0.166 0.000 0.789 181 A CB 0.282 19.242 19.000 -0.066 0.000 1.035 181 A HN 1.542 nan 8.150 nan 0.000 0.491 182 I N -1.309 119.007 120.570 -0.423 0.000 4.018 182 I HA 0.313 4.483 4.170 0.000 0.000 0.337 182 I C 0.620 176.642 176.117 -0.159 0.000 1.327 182 I CA 0.337 61.250 61.300 -0.646 0.000 1.100 182 I CB -0.793 36.718 38.000 -0.814 0.000 1.025 182 I HN 0.546 nan 8.210 nan 0.000 0.396 183 N N 0.000 118.659 118.700 -0.069 0.000 1.763 183 N HA 0.000 4.740 4.740 0.000 0.000 0.220 183 N CA 0.000 53.053 53.050 0.006 0.000 0.885 183 N CB 0.000 38.480 38.487 -0.013 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667