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 1tp9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAPIAVGDVL PDGKLAYFDE QDQLQEVSVH SLVAGKKVIL FGVPGAFTPT DATA SEQUENCE CSLKHVPGFI EKAGELKSKG VTEILCISVN DPFVMKAWAK SYPENKHVKF DATA SEQUENCE LADGSATYTH ALGLELDLQE KGLGTRSRRF ALLVDDLKVK AANIEGGGEF DATA SEQUENCE TVSSAEDILK DL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 A N 2.778 125.581 122.820 -0.028 0.000 2.425 2 A HA 0.645 4.965 4.320 0.000 0.000 0.242 2 A C -2.590 174.959 177.584 -0.058 0.000 1.077 2 A CA -0.869 51.147 52.037 -0.035 0.000 0.781 2 A CB -0.727 18.257 19.000 -0.027 0.000 1.020 2 A HN 0.449 nan 8.150 nan 0.000 0.494 3 P HA 0.126 nan 4.420 nan 0.000 0.268 3 P C -0.002 177.239 177.300 -0.100 0.000 1.204 3 P CA -0.118 62.925 63.100 -0.096 0.000 0.768 3 P CB 0.214 31.865 31.700 -0.081 0.000 0.842 4 I N 2.260 122.745 120.570 -0.143 0.000 2.948 4 I HA 0.159 4.329 4.170 0.000 0.000 0.303 4 I C 0.092 176.155 176.117 -0.090 0.000 1.224 4 I CA 0.969 62.193 61.300 -0.127 0.000 1.442 4 I CB -0.184 37.704 38.000 -0.187 0.000 1.328 4 I HN 0.524 nan 8.210 nan 0.000 0.578 5 A N 6.109 128.896 122.820 -0.055 0.000 2.556 5 A HA 0.661 4.981 4.320 0.000 0.000 0.294 5 A C -0.835 176.740 177.584 -0.015 0.000 1.091 5 A CA -0.749 51.270 52.037 -0.031 0.000 0.704 5 A CB 0.967 19.952 19.000 -0.025 0.000 1.300 5 A HN 0.480 nan 8.150 nan 0.000 0.406 6 V N 1.300 121.211 119.914 -0.004 0.000 2.644 6 V HA 0.360 4.480 4.120 0.000 0.000 0.305 6 V C 1.642 177.736 176.094 0.001 0.000 1.053 6 V CA 2.389 64.691 62.300 0.004 0.000 1.186 6 V CB 0.338 32.166 31.823 0.009 0.000 0.895 6 V HN 2.269 nan 8.190 nan 0.000 0.490 7 G N 3.895 112.696 108.800 0.002 0.000 2.234 7 G HA2 -0.186 3.774 3.960 0.000 0.000 0.235 7 G HA3 -0.186 3.774 3.960 0.000 0.000 0.235 7 G C -0.027 174.873 174.900 0.000 0.000 0.997 7 G CA 0.076 45.176 45.100 0.001 0.000 0.623 7 G HN 0.664 nan 8.290 nan 0.000 0.514 8 D N 0.549 120.948 120.400 -0.001 0.000 2.313 8 D HA 0.502 5.142 4.640 0.000 0.000 0.247 8 D C 0.789 177.093 176.300 0.007 0.000 1.094 8 D CA -0.225 53.775 54.000 -0.000 0.000 0.925 8 D CB 1.723 42.518 40.800 -0.009 0.000 1.188 8 D HN 0.188 nan 8.370 nan 0.000 0.430 9 V N 2.359 122.282 119.914 0.015 0.000 2.614 9 V HA 0.017 4.137 4.120 0.000 0.000 0.291 9 V C 0.544 176.672 176.094 0.057 0.000 1.049 9 V CA -0.685 61.630 62.300 0.025 0.000 1.038 9 V CB 1.065 32.907 31.823 0.030 0.000 0.980 9 V HN 0.355 nan 8.190 nan 0.000 0.481 10 L N 9.454 130.722 121.223 0.076 0.000 2.499 10 L HA 0.272 4.612 4.340 0.000 0.000 0.273 10 L C -1.745 175.300 176.870 0.292 0.000 1.195 10 L CA -0.726 54.204 54.840 0.149 0.000 0.882 10 L CB 0.269 42.425 42.059 0.162 0.000 1.133 10 L HN 0.481 nan 8.230 nan 0.000 0.483 11 P HA 0.070 nan 4.420 nan 0.000 0.272 11 P C -0.964 176.512 177.300 0.293 0.000 1.230 11 P CA -0.401 62.832 63.100 0.222 0.000 0.788 11 P CB 0.600 32.340 31.700 0.067 0.000 0.949 12 D N -0.728 119.601 120.400 -0.119 0.000 2.348 12 D HA 0.608 5.249 4.640 0.000 0.000 0.249 12 D C 0.237 176.541 176.300 0.007 0.000 1.110 12 D CA 0.165 53.926 54.000 -0.398 0.000 0.967 12 D CB 0.891 41.207 40.800 -0.807 0.000 1.139 12 D HN 0.602 nan 8.370 nan 0.000 0.466 13 G N 0.730 109.463 108.800 -0.112 0.000 2.356 13 G HA2 0.343 4.303 3.960 0.000 0.000 0.294 13 G HA3 0.343 4.303 3.960 0.000 0.000 0.294 13 G C -1.599 173.201 174.900 -0.166 0.000 1.423 13 G CA -0.787 44.276 45.100 -0.060 0.000 0.806 13 G HN 0.296 nan 8.290 nan 0.000 0.527 14 K N 0.582 120.925 120.400 -0.095 0.000 2.235 14 K HA 0.614 4.935 4.320 0.000 0.000 0.266 14 K C -0.618 175.935 176.600 -0.078 0.000 0.980 14 K CA -0.438 55.800 56.287 -0.081 0.000 0.849 14 K CB 1.883 34.360 32.500 -0.038 0.000 1.098 14 K HN 0.402 nan 8.250 nan 0.000 0.445 15 L N 1.346 122.523 121.223 -0.077 0.000 2.333 15 L HA 0.668 5.008 4.340 0.000 0.000 0.269 15 L C -0.019 176.875 176.870 0.039 0.000 1.010 15 L CA -1.158 53.661 54.840 -0.035 0.000 0.818 15 L CB 1.996 44.008 42.059 -0.078 0.000 1.306 15 L HN 0.585 nan 8.230 nan 0.000 0.430 16 A N 1.670 124.516 122.820 0.043 0.000 2.325 16 A HA 0.874 5.194 4.320 0.000 0.000 0.333 16 A C -1.362 176.294 177.584 0.120 0.000 1.155 16 A CA -0.305 51.734 52.037 0.003 0.000 0.814 16 A CB 1.141 20.078 19.000 -0.106 0.000 1.206 16 A HN 0.691 nan 8.150 nan 0.000 0.482 17 Y N -1.671 118.529 120.300 -0.167 0.000 2.689 17 Y HA 0.743 5.293 4.550 0.000 0.000 0.333 17 Y C -1.771 173.999 175.900 -0.216 0.000 1.208 17 Y CA -2.198 55.850 58.100 -0.086 0.000 1.055 17 Y CB 0.602 39.054 38.460 -0.014 0.000 1.304 17 Y HN 0.438 nan 8.280 nan 0.000 0.455 18 F N 2.635 122.572 119.950 -0.021 0.000 2.420 18 F HA 0.371 4.898 4.527 0.000 0.000 0.342 18 F C 0.313 176.145 175.800 0.055 0.000 1.113 18 F CA -0.417 57.519 58.000 -0.107 0.000 1.059 18 F CB 1.061 40.026 39.000 -0.058 0.000 1.128 18 F HN 0.693 nan 8.300 nan 0.000 0.475 19 D N 1.459 121.907 120.400 0.080 0.000 2.414 19 D HA 0.025 4.665 4.640 0.000 0.000 0.259 19 D C 0.831 177.230 176.300 0.164 0.000 1.269 19 D CA -0.205 53.903 54.000 0.181 0.000 1.028 19 D CB 0.500 41.354 40.800 0.091 0.000 1.093 19 D HN 0.470 nan 8.370 nan 0.000 0.545 20 E N -0.972 119.304 120.200 0.127 0.000 2.265 20 E HA -0.159 4.191 4.350 0.000 0.000 0.196 20 E C 1.327 177.971 176.600 0.074 0.000 0.996 20 E CA 0.919 57.373 56.400 0.091 0.000 0.832 20 E CB -0.114 29.626 29.700 0.067 0.000 0.756 20 E HN 0.458 nan 8.360 nan 0.000 0.491 21 Q N 0.430 120.274 119.800 0.072 0.000 2.322 21 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 21 Q C -0.280 175.768 176.000 0.080 0.000 0.923 21 Q CA 0.203 56.042 55.803 0.060 0.000 0.949 21 Q CB 0.138 28.903 28.738 0.044 0.000 1.039 21 Q HN 0.102 nan 8.270 nan 0.000 0.496 22 D N 0.064 120.535 120.400 0.118 0.000 2.800 22 D HA -0.155 4.485 4.640 0.000 0.000 0.232 22 D C -1.050 175.431 176.300 0.300 0.000 1.137 22 D CA 0.518 54.628 54.000 0.184 0.000 0.718 22 D CB -0.315 40.530 40.800 0.076 0.000 1.084 22 D HN 0.096 nan 8.370 nan 0.000 0.432 23 Q N 0.102 120.014 119.800 0.186 0.000 2.282 23 Q HA 0.464 4.804 4.340 0.000 0.000 0.260 23 Q C 0.030 175.888 176.000 -0.236 0.000 0.964 23 Q CA -1.047 54.788 55.803 0.052 0.000 0.880 23 Q CB 1.683 30.408 28.738 -0.023 0.000 1.286 23 Q HN 0.374 nan 8.270 nan 0.000 0.445 24 L N 3.261 124.187 121.223 -0.495 0.000 2.410 24 L HA 0.095 4.435 4.340 0.000 0.000 0.273 24 L C -0.478 176.007 176.870 -0.642 0.000 1.144 24 L CA 0.814 55.057 54.840 -0.995 0.000 0.863 24 L CB 0.304 41.867 42.059 -0.828 0.000 1.140 24 L HN 0.416 nan 8.230 nan 0.000 0.463 25 Q N 4.014 123.325 119.800 -0.814 0.000 2.484 25 Q HA 0.469 4.809 4.340 0.000 0.000 0.285 25 Q C -1.233 174.450 176.000 -0.528 0.000 1.097 25 Q CA -0.660 54.741 55.803 -0.671 0.000 0.802 25 Q CB 2.134 30.347 28.738 -0.875 0.000 1.444 25 Q HN 0.686 nan 8.270 nan 0.000 0.429 26 E N 0.315 120.366 120.200 -0.248 0.000 2.227 26 E HA 0.658 5.008 4.350 0.000 0.000 0.268 26 E C -1.666 174.968 176.600 0.057 0.000 0.907 26 E CA -0.756 55.599 56.400 -0.076 0.000 0.786 26 E CB 2.201 31.854 29.700 -0.079 0.000 1.191 26 E HN 0.252 nan 8.360 nan 0.000 0.411 27 V N 3.037 123.009 119.914 0.097 0.000 2.777 27 V HA 0.311 4.431 4.120 0.000 0.000 0.306 27 V C -0.689 175.400 176.094 -0.008 0.000 1.112 27 V CA -0.457 61.892 62.300 0.081 0.000 0.917 27 V CB 2.047 33.939 31.823 0.114 0.000 1.018 27 V HN 0.776 nan 8.190 nan 0.000 0.426 28 S N 4.913 120.600 115.700 -0.021 0.000 2.564 28 S HA 0.225 4.695 4.470 0.000 0.000 0.278 28 S C 1.092 175.654 174.600 -0.064 0.000 1.333 28 S CA 0.276 58.444 58.200 -0.054 0.000 1.048 28 S CB 1.585 64.768 63.200 -0.028 0.000 0.900 28 S HN 0.786 nan 8.310 nan 0.000 0.505 29 V N 4.558 124.396 119.914 -0.126 0.000 2.343 29 V HA -0.163 3.957 4.120 0.000 0.000 0.247 29 V C 2.290 178.436 176.094 0.087 0.000 1.051 29 V CA 2.261 64.505 62.300 -0.094 0.000 1.036 29 V CB -1.314 30.370 31.823 -0.231 0.000 0.654 29 V HN 0.991 nan 8.190 nan 0.000 0.451 30 H N 0.252 119.296 119.070 -0.042 0.000 2.387 30 H HA -0.154 4.402 4.556 0.000 0.000 0.299 30 H C 2.591 177.907 175.328 -0.020 0.000 1.090 30 H CA 1.468 57.508 56.048 -0.013 0.000 1.332 30 H CB 0.010 29.774 29.762 0.003 0.000 1.386 30 H HN 0.606 nan 8.280 nan 0.000 0.516 31 S N 0.905 116.667 115.700 0.103 0.000 2.370 31 S HA -0.156 4.315 4.470 0.000 0.000 0.226 31 S C 2.164 176.772 174.600 0.012 0.000 1.033 31 S CA 0.904 59.129 58.200 0.042 0.000 1.011 31 S CB -0.626 62.589 63.200 0.025 0.000 0.852 31 S HN 0.345 nan 8.310 nan 0.000 0.457 32 L N 1.028 122.249 121.223 -0.003 0.000 2.109 32 L HA 0.047 4.387 4.340 0.000 0.000 0.207 32 L C 2.464 179.318 176.870 -0.027 0.000 1.086 32 L CA 1.562 56.382 54.840 -0.034 0.000 0.760 32 L CB -0.077 41.942 42.059 -0.066 0.000 0.910 32 L HN 0.565 nan 8.230 nan 0.000 0.437 33 V N -4.593 115.314 119.914 -0.012 0.000 3.556 33 V HA 0.428 4.548 4.120 0.000 0.000 0.287 33 V C 0.979 177.053 176.094 -0.035 0.000 1.422 33 V CA -0.073 62.215 62.300 -0.020 0.000 1.038 33 V CB -0.168 31.651 31.823 -0.007 0.000 0.850 33 V HN 0.129 nan 8.190 nan 0.000 0.437 34 A N 1.055 123.850 122.820 -0.042 0.000 2.540 34 A HA 0.481 4.801 4.320 0.000 0.000 0.239 34 A C 1.681 179.242 177.584 -0.038 0.000 1.061 34 A CA 0.897 52.898 52.037 -0.061 0.000 0.758 34 A CB -0.773 18.195 19.000 -0.053 0.000 0.991 34 A HN 2.100 nan 8.150 nan 0.000 0.502 35 G N 1.273 110.049 108.800 -0.039 0.000 2.155 35 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 35 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 35 G C 0.156 175.044 174.900 -0.021 0.000 0.983 35 G CA 1.089 46.173 45.100 -0.026 0.000 0.676 35 G HN 0.908 nan 8.290 nan 0.000 0.528 36 K N -0.736 119.651 120.400 -0.022 0.000 2.443 36 K HA 0.542 4.862 4.320 0.000 0.000 0.251 36 K C -0.436 176.157 176.600 -0.012 0.000 0.972 36 K CA -0.990 55.287 56.287 -0.016 0.000 0.833 36 K CB 2.004 34.494 32.500 -0.017 0.000 1.317 36 K HN 0.053 nan 8.250 nan 0.000 0.441 37 K N 2.307 122.702 120.400 -0.008 0.000 2.253 37 K HA 0.301 4.621 4.320 0.000 0.000 0.277 37 K C -0.739 175.862 176.600 0.001 0.000 1.053 37 K CA -0.490 55.796 56.287 -0.001 0.000 0.892 37 K CB 0.734 33.233 32.500 -0.001 0.000 1.102 37 K HN 0.480 nan 8.250 nan 0.000 0.469 38 V N 1.610 121.530 119.914 0.010 0.000 3.130 38 V HA 0.624 4.744 4.120 0.000 0.000 0.310 38 V C -0.705 175.409 176.094 0.033 0.000 1.158 38 V CA -1.107 61.200 62.300 0.011 0.000 1.029 38 V CB 1.699 33.523 31.823 0.001 0.000 1.057 38 V HN 0.635 nan 8.190 nan 0.000 0.436 39 I N 2.446 123.035 120.570 0.032 0.000 2.404 39 I HA 0.544 4.714 4.170 0.000 0.000 0.293 39 I C -1.046 175.086 176.117 0.026 0.000 0.992 39 I CA -0.706 60.627 61.300 0.055 0.000 1.149 39 I CB 1.813 39.857 38.000 0.072 0.000 1.315 39 I HN 0.589 nan 8.210 nan 0.000 0.446 40 L N 8.653 129.921 121.223 0.076 0.000 2.325 40 L HA 0.597 4.937 4.340 0.000 0.000 0.281 40 L C -1.141 175.751 176.870 0.038 0.000 1.004 40 L CA -0.268 54.603 54.840 0.051 0.000 0.823 40 L CB 1.052 43.228 42.059 0.194 0.000 1.236 40 L HN 0.421 nan 8.230 nan 0.000 0.415 41 F N 2.843 122.528 119.950 -0.441 0.000 2.540 41 F HA 0.960 5.487 4.527 0.000 0.000 0.317 41 F C 0.009 175.300 175.800 -0.847 0.000 1.104 41 F CA -0.855 56.718 58.000 -0.712 0.000 0.913 41 F CB 1.430 39.901 39.000 -0.882 0.000 1.170 41 F HN 0.620 nan 8.300 nan 0.000 0.450 42 G N 2.030 110.029 108.800 -1.335 0.000 2.420 42 G HA2 0.660 4.621 3.960 0.000 0.000 0.331 42 G HA3 0.660 4.621 3.960 0.000 0.000 0.331 42 G C -1.465 173.294 174.900 -0.234 0.000 1.168 42 G CA -0.827 43.701 45.100 -0.955 0.000 0.936 42 G HN 1.379 nan 8.290 nan 0.000 0.479 43 V N -0.277 119.612 119.914 -0.042 0.000 2.876 43 V HA 0.658 4.779 4.120 0.000 0.000 0.312 43 V C -2.181 173.967 176.094 0.089 0.000 1.085 43 V CA -2.192 60.192 62.300 0.139 0.000 0.945 43 V CB 2.322 34.293 31.823 0.247 0.000 1.017 43 V HN 0.439 nan 8.190 nan 0.000 0.428 44 P HA 0.180 nan 4.420 nan 0.000 0.218 44 P C 0.669 177.969 177.300 -0.001 0.000 1.149 44 P CA 1.739 64.867 63.100 0.047 0.000 0.817 44 P CB 0.140 31.867 31.700 0.045 0.000 0.785 45 G N -1.500 107.268 108.800 -0.054 0.000 2.750 45 G HA2 0.504 4.464 3.960 0.000 0.000 0.298 45 G HA3 0.504 4.464 3.960 0.000 0.000 0.298 45 G C -1.182 173.439 174.900 -0.466 0.000 1.412 45 G CA -0.128 44.872 45.100 -0.167 0.000 1.078 45 G HN 0.170 nan 8.290 nan 0.000 0.573 46 A N 1.198 123.552 122.820 -0.777 0.000 2.565 46 A HA 0.552 4.872 4.320 0.000 0.000 0.237 46 A C 0.914 177.914 177.584 -0.973 0.000 1.053 46 A CA 1.105 52.079 52.037 -1.772 0.000 0.755 46 A CB -0.540 17.802 19.000 -1.095 0.000 0.980 46 A HN 1.757 nan 8.150 nan 0.000 0.506 47 F N -0.895 118.342 119.950 -1.187 0.000 2.656 47 F HA -0.256 4.271 4.527 0.000 0.000 0.381 47 F C 1.399 177.111 175.800 -0.147 0.000 0.603 47 F CA 1.424 59.203 58.000 -0.369 0.000 1.335 47 F CB -2.408 36.436 39.000 -0.261 0.000 1.836 47 F HN 0.910 nan 8.300 nan 0.000 0.290 48 T N -1.920 112.607 114.554 -0.045 0.000 2.904 48 T HA 0.432 4.782 4.350 0.000 0.000 0.290 48 T C -1.361 173.391 174.700 0.087 0.000 1.018 48 T CA -1.191 60.924 62.100 0.025 0.000 1.075 48 T CB 2.008 70.871 68.868 -0.009 0.000 0.986 48 T HN -0.206 nan 8.240 nan 0.000 0.523 49 P HA -0.038 nan 4.420 nan 0.000 0.215 49 P C 1.677 179.038 177.300 0.100 0.000 1.157 49 P CA 1.124 64.284 63.100 0.100 0.000 0.863 49 P CB -0.165 31.580 31.700 0.075 0.000 0.787 50 T N -1.114 113.481 114.554 0.070 0.000 2.737 50 T HA -0.148 4.202 4.350 0.000 0.000 0.265 50 T C 1.863 176.576 174.700 0.022 0.000 1.038 50 T CA 1.436 63.550 62.100 0.023 0.000 1.144 50 T CB -1.332 67.538 68.868 0.003 0.000 0.866 50 T HN 0.116 nan 8.240 nan 0.000 0.434 51 C N 1.494 120.862 119.300 0.114 0.000 2.398 51 C HA -0.074 4.386 4.460 0.000 0.000 0.276 51 C C 3.189 178.432 174.990 0.421 0.000 1.222 51 C CA 0.983 60.171 59.018 0.283 0.000 1.746 51 C CB -1.248 26.665 27.740 0.289 0.000 2.039 51 C HN 0.517 nan 8.230 nan 0.000 0.470 52 S N 0.296 116.251 115.700 0.426 0.000 2.421 52 S HA 0.141 4.611 4.470 0.000 0.000 0.224 52 S C 1.588 176.411 174.600 0.372 0.000 1.035 52 S CA 0.841 59.379 58.200 0.563 0.000 0.953 52 S CB -0.137 63.373 63.200 0.517 0.000 0.810 52 S HN 0.551 nan 8.310 nan 0.000 0.497 53 L N 0.058 121.418 121.223 0.228 0.000 2.556 53 L HA 0.249 4.589 4.340 0.000 0.000 0.226 53 L C 1.849 178.785 176.870 0.110 0.000 1.089 53 L CA 0.551 55.489 54.840 0.163 0.000 0.864 53 L CB 0.077 42.214 42.059 0.129 0.000 1.067 53 L HN 0.141 nan 8.230 nan 0.000 0.477 54 K N -1.779 118.653 120.400 0.055 0.000 2.431 54 K HA 0.077 4.397 4.320 0.000 0.000 0.213 54 K C 1.794 178.308 176.600 -0.143 0.000 1.258 54 K CA -0.075 56.194 56.287 -0.029 0.000 0.845 54 K CB 0.006 32.462 32.500 -0.075 0.000 1.498 54 K HN 0.104 nan 8.250 nan 0.000 0.451 55 H N 0.930 119.742 119.070 -0.430 0.000 2.284 55 H HA -0.019 4.538 4.556 0.000 0.000 0.304 55 H C 1.996 177.289 175.328 -0.058 0.000 1.069 55 H CA 1.232 57.026 56.048 -0.423 0.000 1.327 55 H CB 0.382 29.910 29.762 -0.389 0.000 1.387 55 H HN -0.114 nan 8.280 nan 0.000 0.498 56 V N 1.604 121.577 119.914 0.100 0.000 2.287 56 V HA -0.191 3.929 4.120 0.000 0.000 0.248 56 V C -0.684 175.338 176.094 -0.121 0.000 1.053 56 V CA 2.059 64.345 62.300 -0.024 0.000 1.027 56 V CB -1.232 30.496 31.823 -0.158 0.000 0.646 56 V HN 0.452 nan 8.190 nan 0.000 0.447 57 P HA -0.120 nan 4.420 nan 0.000 0.219 57 P C 1.652 178.912 177.300 -0.068 0.000 1.146 57 P CA 1.760 64.837 63.100 -0.039 0.000 0.808 57 P CB -0.307 31.427 31.700 0.055 0.000 0.779 58 G N -1.247 107.491 108.800 -0.102 0.000 2.404 58 G HA2 -0.242 3.718 3.960 0.000 0.000 0.215 58 G HA3 -0.242 3.718 3.960 0.000 0.000 0.215 58 G C 1.190 175.877 174.900 -0.354 0.000 1.174 58 G CA 0.369 45.346 45.100 -0.206 0.000 0.780 58 G HN 0.167 nan 8.290 nan 0.000 0.537 59 F N 0.787 120.540 119.950 -0.328 0.000 2.186 59 F HA 0.110 4.637 4.527 0.000 0.000 0.299 59 F C 2.580 178.249 175.800 -0.219 0.000 1.090 59 F CA 0.632 58.410 58.000 -0.369 0.000 1.307 59 F CB -0.166 38.423 39.000 -0.685 0.000 1.019 59 F HN 0.065 nan 8.300 nan 0.000 0.489 60 I N -0.309 120.234 120.570 -0.045 0.000 2.202 60 I HA -0.250 3.920 4.170 0.000 0.000 0.242 60 I C 2.459 178.569 176.117 -0.011 0.000 1.091 60 I CA 1.511 62.796 61.300 -0.025 0.000 1.368 60 I CB -0.379 37.585 38.000 -0.060 0.000 1.058 60 I HN 0.048 nan 8.210 nan 0.000 0.410 61 E N 1.402 121.575 120.200 -0.045 0.000 2.106 61 E HA -0.184 4.166 4.350 0.000 0.000 0.192 61 E C 1.748 178.310 176.600 -0.063 0.000 0.984 61 E CA 1.373 57.749 56.400 -0.041 0.000 0.806 61 E CB 0.116 29.788 29.700 -0.047 0.000 0.750 61 E HN 0.124 nan 8.360 nan 0.000 0.458 62 K N -0.233 120.099 120.400 -0.112 0.000 2.404 62 K HA 0.274 4.594 4.320 0.000 0.000 0.194 62 K C 1.497 178.027 176.600 -0.115 0.000 1.023 62 K CA 0.604 56.811 56.287 -0.132 0.000 1.094 62 K CB 0.490 32.866 32.500 -0.207 0.000 0.841 62 K HN 0.183 nan 8.250 nan 0.000 0.523 63 A N 1.178 123.944 122.820 -0.091 0.000 1.902 63 A HA -0.089 4.231 4.320 0.000 0.000 0.217 63 A C 2.350 179.776 177.584 -0.262 0.000 1.181 63 A CA 2.061 54.017 52.037 -0.135 0.000 0.623 63 A CB -0.973 17.980 19.000 -0.078 0.000 0.818 63 A HN 0.337 nan 8.150 nan 0.000 0.443 64 G N -0.317 108.344 108.800 -0.231 0.000 2.446 64 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 64 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 64 G C 1.404 176.224 174.900 -0.133 0.000 1.168 64 G CA 1.037 46.017 45.100 -0.199 0.000 0.771 64 G HN 0.670 nan 8.290 nan 0.000 0.551 65 E N 0.113 120.252 120.200 -0.101 0.000 2.118 65 E HA -0.070 4.281 4.350 0.000 0.000 0.195 65 E C 2.572 179.125 176.600 -0.079 0.000 0.992 65 E CA 0.584 56.935 56.400 -0.080 0.000 0.804 65 E CB -0.196 29.460 29.700 -0.073 0.000 0.741 65 E HN 0.412 nan 8.360 nan 0.000 0.458 66 L N 0.980 122.149 121.223 -0.091 0.000 2.056 66 L HA -0.173 4.167 4.340 0.000 0.000 0.207 66 L C 2.431 179.259 176.870 -0.070 0.000 1.078 66 L CA 1.102 55.901 54.840 -0.067 0.000 0.749 66 L CB -0.310 41.722 42.059 -0.045 0.000 0.901 66 L HN 0.009 nan 8.230 nan 0.000 0.433 67 K N -0.333 120.001 120.400 -0.110 0.000 2.097 67 K HA -0.101 4.219 4.320 0.000 0.000 0.206 67 K C 2.253 178.811 176.600 -0.069 0.000 1.049 67 K CA 1.367 57.592 56.287 -0.103 0.000 0.933 67 K CB -0.180 32.220 32.500 -0.168 0.000 0.717 67 K HN 0.196 nan 8.250 nan 0.000 0.442 68 S N 1.070 116.729 115.700 -0.068 0.000 2.419 68 S HA -0.047 4.423 4.470 0.000 0.000 0.233 68 S C 1.306 175.884 174.600 -0.036 0.000 1.016 68 S CA 1.117 59.289 58.200 -0.047 0.000 0.974 68 S CB 0.070 63.244 63.200 -0.045 0.000 0.786 68 S HN 0.202 nan 8.310 nan 0.000 0.492 69 K N 0.363 120.741 120.400 -0.036 0.000 2.410 69 K HA 0.285 4.605 4.320 0.000 0.000 0.200 69 K C 1.152 177.740 176.600 -0.021 0.000 1.023 69 K CA 0.527 56.798 56.287 -0.026 0.000 1.149 69 K CB 0.327 32.811 32.500 -0.026 0.000 0.859 69 K HN 0.424 nan 8.250 nan 0.000 0.514 70 G N 0.568 109.354 108.800 -0.024 0.000 2.179 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 70 G C 0.095 174.986 174.900 -0.016 0.000 0.990 70 G CA -0.150 44.939 45.100 -0.018 0.000 0.646 70 G HN 0.112 nan 8.290 nan 0.000 0.517 71 V N 2.379 122.282 119.914 -0.019 0.000 2.470 71 V HA 0.460 4.581 4.120 0.000 0.000 0.276 71 V C 1.635 177.715 176.094 -0.023 0.000 1.040 71 V CA 1.194 63.486 62.300 -0.013 0.000 1.008 71 V CB 1.065 32.885 31.823 -0.006 0.000 0.990 71 V HN 0.685 nan 8.190 nan 0.000 0.477 72 T N 0.551 115.095 114.554 -0.016 0.000 3.023 72 T HA 0.290 4.640 4.350 0.000 0.000 0.253 72 T C 0.334 175.026 174.700 -0.012 0.000 1.038 72 T CA -0.150 61.941 62.100 -0.015 0.000 0.962 72 T CB 0.402 69.263 68.868 -0.012 0.000 1.018 72 T HN 0.562 nan 8.240 nan 0.000 0.521 73 E N 0.864 121.054 120.200 -0.017 0.000 2.314 73 E HA 0.553 4.904 4.350 0.000 0.000 0.272 73 E C -1.338 175.244 176.600 -0.030 0.000 0.884 73 E CA -0.640 55.742 56.400 -0.030 0.000 0.753 73 E CB 2.831 32.503 29.700 -0.046 0.000 1.213 73 E HN 0.345 nan 8.360 nan 0.000 0.432 74 I N 3.303 123.846 120.570 -0.045 0.000 2.448 74 I HA 0.284 4.455 4.170 0.000 0.000 0.281 74 I C -0.560 175.470 176.117 -0.146 0.000 1.027 74 I CA -0.380 60.888 61.300 -0.055 0.000 1.111 74 I CB 0.951 38.947 38.000 -0.008 0.000 1.236 74 I HN 0.179 nan 8.210 nan 0.000 0.452 75 L N 5.671 126.780 121.223 -0.188 0.000 2.296 75 L HA 0.489 4.829 4.340 0.000 0.000 0.286 75 L C -0.383 176.125 176.870 -0.604 0.000 1.023 75 L CA -0.602 54.050 54.840 -0.314 0.000 0.812 75 L CB 1.939 43.872 42.059 -0.210 0.000 1.223 75 L HN 0.613 nan 8.230 nan 0.000 0.421 76 C N 6.094 124.888 119.300 -0.843 0.000 2.264 76 C HA 0.593 5.053 4.460 0.000 0.000 0.324 76 C C 0.015 174.648 174.990 -0.596 0.000 1.267 76 C CA -0.624 57.637 59.018 -1.262 0.000 1.618 76 C CB -0.098 26.776 27.740 -1.443 0.000 2.278 76 C HN 0.785 nan 8.230 nan 0.000 0.499 77 I N 5.776 126.062 120.570 -0.473 0.000 2.441 77 I HA 0.626 4.796 4.170 0.000 0.000 0.295 77 I C -0.227 175.849 176.117 -0.068 0.000 0.994 77 I CA 0.490 61.701 61.300 -0.148 0.000 1.144 77 I CB 1.604 39.604 38.000 -0.000 0.000 1.314 77 I HN 0.716 nan 8.210 nan 0.000 0.445 78 S N 4.689 120.417 115.700 0.046 0.000 2.595 78 S HA 0.509 4.979 4.470 0.000 0.000 0.281 78 S C -0.944 173.708 174.600 0.087 0.000 1.117 78 S CA -0.593 57.649 58.200 0.071 0.000 0.873 78 S CB 1.909 65.161 63.200 0.087 0.000 1.108 78 S HN 0.410 nan 8.310 nan 0.000 0.477 79 V N 5.109 125.070 119.914 0.078 0.000 2.229 79 V HA 0.415 4.535 4.120 0.000 0.000 0.245 79 V C -0.081 176.052 176.094 0.065 0.000 1.243 79 V CA -0.072 62.277 62.300 0.082 0.000 1.176 79 V CB -1.235 30.636 31.823 0.078 0.000 1.323 79 V HN 0.647 nan 8.190 nan 0.000 0.499 80 N N 2.081 120.829 118.700 0.080 0.000 2.405 80 N HA 0.258 4.998 4.740 0.000 0.000 0.274 80 N C -1.076 174.503 175.510 0.115 0.000 1.170 80 N CA -0.647 52.454 53.050 0.085 0.000 0.848 80 N CB 2.926 41.455 38.487 0.070 0.000 1.629 80 N HN 0.686 nan 8.380 nan 0.000 0.481 81 D N -0.211 120.272 120.400 0.138 0.000 2.360 81 D HA 0.201 4.841 4.640 0.000 0.000 0.242 81 D C -1.605 174.792 176.300 0.162 0.000 1.184 81 D CA -0.964 53.136 54.000 0.166 0.000 0.930 81 D CB 0.866 41.812 40.800 0.242 0.000 1.161 81 D HN 0.209 nan 8.370 nan 0.000 0.447 82 P HA -0.084 nan 4.420 nan 0.000 0.229 82 P C 0.879 178.239 177.300 0.101 0.000 1.160 82 P CA 0.811 63.938 63.100 0.046 0.000 0.777 82 P CB -0.048 31.555 31.700 -0.160 0.000 0.814 83 F N -0.049 120.073 119.950 0.286 0.000 2.128 83 F HA -0.111 4.416 4.527 0.000 0.000 0.295 83 F C 2.590 178.464 175.800 0.125 0.000 1.100 83 F CA 0.972 59.074 58.000 0.170 0.000 1.260 83 F CB -1.696 37.373 39.000 0.115 0.000 1.009 83 F HN -0.292 nan 8.300 nan 0.000 0.476 84 V N 0.073 120.176 119.914 0.316 0.000 2.295 84 V HA -0.307 3.814 4.120 0.000 0.000 0.246 84 V C 2.468 178.737 176.094 0.291 0.000 1.049 84 V CA 1.515 63.981 62.300 0.276 0.000 1.024 84 V CB -0.525 31.430 31.823 0.220 0.000 0.648 84 V HN 0.270 nan 8.190 nan 0.000 0.447 85 M N -0.233 119.513 119.600 0.243 0.000 2.213 85 M HA -0.187 4.293 4.480 0.000 0.000 0.263 85 M C 2.161 178.564 176.300 0.172 0.000 1.062 85 M CA 1.733 57.184 55.300 0.251 0.000 1.105 85 M CB -1.194 31.564 32.600 0.263 0.000 1.385 85 M HN 0.382 nan 8.290 nan 0.000 0.417 86 K N 0.469 120.959 120.400 0.151 0.000 2.026 86 K HA -0.093 4.227 4.320 0.000 0.000 0.208 86 K C 1.985 178.611 176.600 0.043 0.000 1.048 86 K CA 1.594 57.914 56.287 0.055 0.000 0.929 86 K CB -0.041 32.393 32.500 -0.111 0.000 0.713 86 K HN 0.210 nan 8.250 nan 0.000 0.439 87 A N 0.326 123.228 122.820 0.136 0.000 1.930 87 A HA -0.162 4.158 4.320 0.000 0.000 0.217 87 A C 1.882 179.631 177.584 0.274 0.000 1.175 87 A CA 1.217 53.385 52.037 0.217 0.000 0.627 87 A CB -0.954 18.226 19.000 0.300 0.000 0.815 87 A HN 0.685 nan 8.150 nan 0.000 0.443 88 W N 0.707 121.952 121.300 -0.091 0.000 2.355 88 W HA -0.083 4.577 4.660 0.000 0.000 0.309 88 W C 2.553 178.736 176.519 -0.561 0.000 1.206 88 W CA 1.459 58.429 57.345 -0.624 0.000 1.284 88 W CB -0.634 28.376 29.460 -0.749 0.000 1.145 88 W HN 0.360 nan 8.180 nan 0.000 0.502 89 A N 0.177 122.668 122.820 -0.548 0.000 1.940 89 A HA -0.257 4.063 4.320 0.000 0.000 0.219 89 A C 2.065 179.501 177.584 -0.246 0.000 1.176 89 A CA 2.145 53.765 52.037 -0.696 0.000 0.631 89 A CB -0.931 17.848 19.000 -0.368 0.000 0.814 89 A HN 0.360 nan 8.150 nan 0.000 0.446 90 K N 0.442 120.760 120.400 -0.137 0.000 2.209 90 K HA -0.127 4.193 4.320 0.000 0.000 0.204 90 K C 1.989 178.531 176.600 -0.096 0.000 1.048 90 K CA 1.520 57.767 56.287 -0.066 0.000 0.940 90 K CB -0.185 32.303 32.500 -0.020 0.000 0.729 90 K HN 0.588 nan 8.250 nan 0.000 0.451 91 S N -0.535 115.054 115.700 -0.186 0.000 2.603 91 S HA -0.105 4.365 4.470 0.000 0.000 0.229 91 S C 0.089 174.364 174.600 -0.542 0.000 0.972 91 S CA 0.122 58.130 58.200 -0.320 0.000 0.935 91 S CB -0.185 62.820 63.200 -0.326 0.000 0.769 91 S HN 0.290 nan 8.310 nan 0.000 0.536 92 Y N 1.858 122.055 120.300 -0.171 0.000 2.726 92 Y HA 0.415 4.965 4.550 0.000 0.000 0.367 92 Y C -1.803 174.058 175.900 -0.065 0.000 1.038 92 Y CA -2.558 55.471 58.100 -0.118 0.000 1.174 92 Y CB 0.851 39.228 38.460 -0.140 0.000 1.265 92 Y HN 0.172 nan 8.280 nan 0.000 0.622 93 P HA -0.233 nan 4.420 nan 0.000 0.221 93 P C 1.054 178.380 177.300 0.043 0.000 1.145 93 P CA 1.527 64.645 63.100 0.031 0.000 0.795 93 P CB 0.446 32.151 31.700 0.008 0.000 0.775 94 E N 0.108 120.348 120.200 0.066 0.000 2.482 94 E HA -0.106 4.244 4.350 0.000 0.000 0.196 94 E C 0.373 177.002 176.600 0.049 0.000 1.047 94 E CA 0.125 56.558 56.400 0.056 0.000 0.869 94 E CB -0.892 28.848 29.700 0.067 0.000 0.836 94 E HN 0.165 nan 8.360 nan 0.000 0.520 95 N N 1.425 120.165 118.700 0.068 0.000 2.458 95 N HA 0.031 4.771 4.740 0.000 0.000 0.270 95 N C 0.256 175.750 175.510 -0.028 0.000 1.102 95 N CA -0.103 52.968 53.050 0.036 0.000 0.967 95 N CB 1.030 39.568 38.487 0.084 0.000 1.078 95 N HN -0.063 nan 8.380 nan 0.000 0.471 96 K N 2.109 122.430 120.400 -0.130 0.000 2.399 96 K HA 0.067 4.387 4.320 0.000 0.000 0.196 96 K C 0.323 176.690 176.600 -0.389 0.000 1.103 96 K CA 0.382 56.486 56.287 -0.306 0.000 0.986 96 K CB 0.441 32.642 32.500 -0.498 0.000 0.952 96 K HN 0.648 nan 8.250 nan 0.000 0.541 97 H N -0.337 118.717 119.070 -0.027 0.000 2.729 97 H HA 0.159 4.715 4.556 0.000 0.000 0.263 97 H C 0.111 175.386 175.328 -0.088 0.000 0.961 97 H CA -0.166 55.855 56.048 -0.046 0.000 1.217 97 H CB 0.928 30.669 29.762 -0.035 0.000 1.447 97 H HN -0.215 nan 8.280 nan 0.000 0.496 98 V N 2.538 122.426 119.914 -0.043 0.000 2.461 98 V HA 0.106 4.226 4.120 0.000 0.000 0.275 98 V C 0.020 175.929 176.094 -0.309 0.000 1.047 98 V CA -0.476 61.688 62.300 -0.227 0.000 0.955 98 V CB 1.207 32.796 31.823 -0.390 0.000 0.988 98 V HN 0.229 nan 8.190 nan 0.000 0.471 99 K N 5.096 125.299 120.400 -0.329 0.000 2.253 99 K HA 0.451 4.771 4.320 0.000 0.000 0.277 99 K C -1.031 175.351 176.600 -0.362 0.000 1.053 99 K CA -0.213 55.923 56.287 -0.251 0.000 0.892 99 K CB 0.932 33.300 32.500 -0.220 0.000 1.102 99 K HN 0.439 nan 8.250 nan 0.000 0.469 100 F N 4.096 123.963 119.950 -0.140 0.000 2.424 100 F HA 0.280 4.807 4.527 0.000 0.000 0.356 100 F C 0.253 176.028 175.800 -0.042 0.000 1.110 100 F CA -0.499 57.436 58.000 -0.109 0.000 1.161 100 F CB 0.504 39.475 39.000 -0.049 0.000 1.115 100 F HN 0.147 nan 8.300 nan 0.000 0.507 101 L N 3.461 124.723 121.223 0.066 0.000 2.365 101 L HA 0.761 5.101 4.340 0.000 0.000 0.273 101 L C -0.353 176.568 176.870 0.084 0.000 1.000 101 L CA -1.138 53.732 54.840 0.050 0.000 0.819 101 L CB 1.998 44.021 42.059 -0.060 0.000 1.284 101 L HN 0.632 nan 8.230 nan 0.000 0.418 102 A N 0.874 123.751 122.820 0.096 0.000 2.276 102 A HA 0.475 4.795 4.320 0.000 0.000 0.316 102 A C -0.601 177.029 177.584 0.076 0.000 1.229 102 A CA -0.287 51.808 52.037 0.098 0.000 0.851 102 A CB 0.692 19.749 19.000 0.094 0.000 1.165 102 A HN 0.720 nan 8.150 nan 0.000 0.513 103 D N 2.302 122.759 120.400 0.094 0.000 2.943 103 D HA 0.325 4.965 4.640 0.000 0.000 0.347 103 D C 1.305 177.671 176.300 0.110 0.000 1.305 103 D CA 0.476 54.543 54.000 0.111 0.000 0.870 103 D CB -0.008 40.887 40.800 0.158 0.000 1.081 103 D HN 0.526 nan 8.370 nan 0.000 0.492 104 G N -0.565 108.293 108.800 0.096 0.000 2.598 104 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 104 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 104 G C 1.220 176.176 174.900 0.093 0.000 1.131 104 G CA 0.159 45.317 45.100 0.096 0.000 0.785 104 G HN 0.320 nan 8.290 nan 0.000 0.539 105 S N -0.079 115.676 115.700 0.093 0.000 2.556 105 S HA 0.452 4.922 4.470 0.000 0.000 0.216 105 S C 1.613 176.286 174.600 0.123 0.000 0.970 105 S CA 0.604 58.858 58.200 0.090 0.000 0.912 105 S CB 0.307 63.548 63.200 0.068 0.000 0.790 105 S HN 1.230 nan 8.310 nan 0.000 0.504 106 A N 0.682 123.594 122.820 0.153 0.000 2.899 106 A HA -0.246 4.074 4.320 0.000 0.000 0.257 106 A C 1.519 179.280 177.584 0.294 0.000 1.335 106 A CA 1.416 53.583 52.037 0.217 0.000 0.924 106 A CB -2.738 16.417 19.000 0.258 0.000 1.105 106 A HN 0.433 nan 8.150 nan 0.000 0.765 107 T N -1.702 112.972 114.554 0.200 0.000 2.708 107 T HA -0.139 4.211 4.350 0.000 0.000 0.266 107 T C 1.524 176.350 174.700 0.209 0.000 1.037 107 T CA 1.955 64.159 62.100 0.174 0.000 1.146 107 T CB -0.278 68.662 68.868 0.119 0.000 0.865 107 T HN 0.683 nan 8.240 nan 0.000 0.435 108 Y N 1.888 122.239 120.300 0.085 0.000 2.200 108 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 108 Y C 2.712 178.653 175.900 0.068 0.000 1.137 108 Y CA 1.255 59.394 58.100 0.065 0.000 1.163 108 Y CB -0.830 37.663 38.460 0.054 0.000 0.988 108 Y HN 0.131 nan 8.280 nan 0.000 0.518 109 T N -0.855 113.745 114.554 0.077 0.000 2.720 109 T HA -0.229 4.121 4.350 0.000 0.000 0.268 109 T C 1.411 176.023 174.700 -0.147 0.000 1.037 109 T CA 2.117 64.189 62.100 -0.047 0.000 1.144 109 T CB -0.450 68.423 68.868 0.009 0.000 0.864 109 T HN 0.493 nan 8.240 nan 0.000 0.444 110 H N 0.724 119.760 119.070 -0.055 0.000 2.389 110 H HA 0.214 4.771 4.556 0.000 0.000 0.299 110 H C 2.396 177.657 175.328 -0.112 0.000 1.081 110 H CA 1.195 57.206 56.048 -0.062 0.000 1.345 110 H CB -0.284 29.464 29.762 -0.025 0.000 1.393 110 H HN 0.370 nan 8.280 nan 0.000 0.520 111 A N 0.550 123.343 122.820 -0.045 0.000 1.972 111 A HA -0.105 4.215 4.320 0.000 0.000 0.219 111 A C 2.058 179.495 177.584 -0.244 0.000 1.169 111 A CA 1.107 53.060 52.037 -0.139 0.000 0.635 111 A CB -0.572 18.332 19.000 -0.160 0.000 0.810 111 A HN 0.373 nan 8.150 nan 0.000 0.446 112 L N -1.124 119.879 121.223 -0.368 0.000 2.552 112 L HA 0.108 4.448 4.340 0.000 0.000 0.227 112 L C 1.702 178.429 176.870 -0.239 0.000 1.146 112 L CA 0.499 55.128 54.840 -0.351 0.000 0.858 112 L CB -0.439 41.345 42.059 -0.458 0.000 0.969 112 L HN 0.583 nan 8.230 nan 0.000 0.451 113 G N 0.635 109.331 108.800 -0.173 0.000 2.179 113 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 113 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 113 G C 0.525 175.336 174.900 -0.149 0.000 1.010 113 G CA 0.248 45.271 45.100 -0.129 0.000 0.736 113 G HN 0.383 nan 8.290 nan 0.000 0.513 114 L N 0.608 121.717 121.223 -0.190 0.000 2.910 114 L HA 0.224 4.564 4.340 0.000 0.000 0.252 114 L C 1.325 178.115 176.870 -0.133 0.000 1.195 114 L CA -0.303 54.444 54.840 -0.156 0.000 1.003 114 L CB 0.068 42.004 42.059 -0.205 0.000 1.328 114 L HN 0.505 nan 8.230 nan 0.000 0.540 115 E N 1.601 121.659 120.200 -0.237 0.000 2.413 115 E HA 0.099 4.449 4.350 0.000 0.000 0.263 115 E C -0.933 175.596 176.600 -0.119 0.000 1.015 115 E CA -0.097 56.130 56.400 -0.289 0.000 0.916 115 E CB 1.997 31.318 29.700 -0.631 0.000 0.947 115 E HN -0.008 nan 8.360 nan 0.000 0.440 116 L N 2.496 123.678 121.223 -0.069 0.000 2.439 116 L HA 0.289 4.629 4.340 0.000 0.000 0.270 116 L C -1.287 175.583 176.870 0.001 0.000 0.972 116 L CA -0.574 54.258 54.840 -0.014 0.000 0.836 116 L CB 1.925 43.992 42.059 0.013 0.000 1.255 116 L HN 0.516 nan 8.230 nan 0.000 0.404 117 D N 5.006 125.412 120.400 0.011 0.000 2.422 117 D HA 0.213 4.853 4.640 0.000 0.000 0.227 117 D C 0.088 176.400 176.300 0.021 0.000 1.190 117 D CA 0.200 54.212 54.000 0.021 0.000 0.905 117 D CB 0.389 41.202 40.800 0.023 0.000 1.034 117 D HN 0.619 nan 8.370 nan 0.000 0.507 118 L N 3.765 125.002 121.223 0.023 0.000 2.912 118 L HA 0.162 4.502 4.340 0.000 0.000 0.240 118 L C 1.996 178.878 176.870 0.020 0.000 1.262 118 L CA -0.212 54.641 54.840 0.021 0.000 1.058 118 L CB 0.065 42.137 42.059 0.021 0.000 1.383 118 L HN 0.462 nan 8.230 nan 0.000 0.512 119 Q N 1.117 120.929 119.800 0.021 0.000 2.045 119 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 119 Q C 1.571 177.580 176.000 0.015 0.000 0.991 119 Q CA 2.269 58.084 55.803 0.019 0.000 0.851 119 Q CB 0.184 28.934 28.738 0.020 0.000 0.911 119 Q HN 0.590 nan 8.270 nan 0.000 0.418 120 E N 0.029 120.238 120.200 0.015 0.000 2.150 120 E HA -0.159 4.191 4.350 0.000 0.000 0.193 120 E C 1.786 178.393 176.600 0.012 0.000 0.985 120 E CA 0.801 57.209 56.400 0.013 0.000 0.814 120 E CB -0.036 29.672 29.700 0.013 0.000 0.752 120 E HN 0.234 nan 8.360 nan 0.000 0.466 121 K N -0.004 120.404 120.400 0.014 0.000 2.432 121 K HA -0.058 4.262 4.320 0.000 0.000 0.196 121 K C 0.772 177.378 176.600 0.010 0.000 1.038 121 K CA 0.796 57.091 56.287 0.013 0.000 0.986 121 K CB 0.184 32.694 32.500 0.016 0.000 0.782 121 K HN 0.239 nan 8.250 nan 0.000 0.485 122 G N 0.632 109.439 108.800 0.010 0.000 2.130 122 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 122 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 122 G C 0.193 175.097 174.900 0.007 0.000 0.999 122 G CA 0.126 45.230 45.100 0.007 0.000 0.686 122 G HN 0.230 nan 8.290 nan 0.000 0.515 123 L N 0.206 121.436 121.223 0.011 0.000 2.858 123 L HA 0.570 4.911 4.340 0.000 0.000 0.251 123 L C 1.956 178.838 176.870 0.020 0.000 1.149 123 L CA 1.372 56.219 54.840 0.013 0.000 0.955 123 L CB 0.196 42.262 42.059 0.011 0.000 1.289 123 L HN 1.249 nan 8.230 nan 0.000 0.542 124 G N -0.052 108.762 108.800 0.022 0.000 2.564 124 G HA2 -0.317 3.644 3.960 0.000 0.000 0.273 124 G HA3 -0.317 3.644 3.960 0.000 0.000 0.273 124 G C 0.091 175.013 174.900 0.036 0.000 1.242 124 G CA 0.077 45.195 45.100 0.030 0.000 0.951 124 G HN 0.127 nan 8.290 nan 0.000 0.564 125 T N 2.895 117.479 114.554 0.050 0.000 2.817 125 T HA 0.649 4.999 4.350 0.000 0.000 0.293 125 T C 0.589 175.317 174.700 0.047 0.000 0.964 125 T CA -0.044 62.089 62.100 0.055 0.000 1.085 125 T CB 1.114 70.041 68.868 0.098 0.000 0.921 125 T HN 0.651 nan 8.240 nan 0.000 0.502 126 R N 1.160 121.676 120.500 0.027 0.000 3.045 126 R HA 0.613 4.954 4.340 0.000 0.000 0.245 126 R C -0.277 176.034 176.300 0.019 0.000 1.333 126 R CA -0.933 55.185 56.100 0.031 0.000 1.036 126 R CB 0.954 31.274 30.300 0.033 0.000 1.340 126 R HN 0.539 nan 8.270 nan 0.000 0.488 127 S N 0.254 115.987 115.700 0.055 0.000 2.554 127 S HA 0.351 4.821 4.470 0.000 0.000 0.278 127 S C -0.144 174.528 174.600 0.119 0.000 1.242 127 S CA -0.538 57.719 58.200 0.095 0.000 1.051 127 S CB 0.538 63.850 63.200 0.188 0.000 0.986 127 S HN 0.299 nan 8.310 nan 0.000 0.502 128 R N 1.879 122.457 120.500 0.129 0.000 2.758 128 R HA 0.082 4.422 4.340 0.000 0.000 0.263 128 R C 0.591 177.058 176.300 0.279 0.000 1.010 128 R CA 0.112 56.309 56.100 0.162 0.000 1.114 128 R CB 0.270 30.649 30.300 0.132 0.000 0.985 128 R HN 0.557 nan 8.270 nan 0.000 0.439 129 R N 2.511 123.139 120.500 0.213 0.000 2.438 129 R HA 0.227 4.567 4.340 0.000 0.000 0.287 129 R C -0.951 175.558 176.300 0.348 0.000 1.077 129 R CA 0.017 56.242 56.100 0.208 0.000 1.034 129 R CB 0.356 30.688 30.300 0.054 0.000 0.993 129 R HN 0.550 nan 8.270 nan 0.000 0.459 130 F N 0.565 120.678 119.950 0.271 0.000 2.741 130 F HA 0.711 5.238 4.527 0.000 0.000 0.311 130 F C -2.121 173.898 175.800 0.366 0.000 1.149 130 F CA -1.118 57.031 58.000 0.248 0.000 0.930 130 F CB 1.087 40.177 39.000 0.150 0.000 1.312 130 F HN 0.542 nan 8.300 nan 0.000 0.450 131 A N 2.357 125.502 122.820 0.541 0.000 2.427 131 A HA 0.832 5.152 4.320 0.000 0.000 0.298 131 A C -1.916 175.920 177.584 0.419 0.000 1.036 131 A CA -0.775 51.524 52.037 0.437 0.000 0.701 131 A CB 1.367 20.631 19.000 0.441 0.000 1.250 131 A HN 0.874 nan 8.150 nan 0.000 0.412 132 L N 1.934 123.381 121.223 0.374 0.000 2.362 132 L HA 0.665 5.005 4.340 0.000 0.000 0.271 132 L C -0.887 176.089 176.870 0.176 0.000 1.002 132 L CA -0.953 54.040 54.840 0.255 0.000 0.818 132 L CB 1.911 44.115 42.059 0.242 0.000 1.298 132 L HN 0.661 nan 8.230 nan 0.000 0.420 133 L N 3.184 124.484 121.223 0.127 0.000 2.296 133 L HA 0.668 5.008 4.340 0.000 0.000 0.286 133 L C -0.866 176.045 176.870 0.069 0.000 1.023 133 L CA -0.196 54.698 54.840 0.090 0.000 0.812 133 L CB 1.683 43.786 42.059 0.072 0.000 1.223 133 L HN 0.319 nan 8.230 nan 0.000 0.421 134 V N 4.152 124.100 119.914 0.056 0.000 2.483 134 V HA 0.457 4.577 4.120 0.000 0.000 0.297 134 V C -1.028 175.079 176.094 0.021 0.000 1.027 134 V CA -0.669 61.655 62.300 0.041 0.000 0.855 134 V CB 1.622 33.476 31.823 0.051 0.000 0.995 134 V HN 0.678 nan 8.190 nan 0.000 0.424 135 D N 3.896 124.302 120.400 0.010 0.000 2.425 135 D HA 0.281 4.922 4.640 0.000 0.000 0.240 135 D C 0.100 176.393 176.300 -0.012 0.000 1.080 135 D CA -0.058 53.941 54.000 -0.000 0.000 0.836 135 D CB 1.387 42.188 40.800 0.002 0.000 1.125 135 D HN 0.695 nan 8.370 nan 0.000 0.525 136 D N 4.095 124.483 120.400 -0.021 0.000 2.686 136 D HA -0.243 4.397 4.640 0.000 0.000 0.235 136 D C 1.043 177.309 176.300 -0.057 0.000 1.160 136 D CA 0.839 54.816 54.000 -0.037 0.000 0.645 136 D CB -1.026 39.757 40.800 -0.030 0.000 1.039 136 D HN 0.738 nan 8.370 nan 0.000 0.423 137 L N -3.567 117.619 121.223 -0.062 0.000 5.044 137 L HA -0.320 4.020 4.340 0.000 0.000 0.412 137 L C 0.798 177.644 176.870 -0.041 0.000 0.971 137 L CA 1.603 56.390 54.840 -0.089 0.000 1.411 137 L CB -0.828 41.104 42.059 -0.212 0.000 1.884 137 L HN 0.311 nan 8.230 nan 0.000 0.631 138 K N 0.660 121.047 120.400 -0.022 0.000 2.185 138 K HA 0.546 4.866 4.320 0.000 0.000 0.269 138 K C -0.058 176.547 176.600 0.008 0.000 0.987 138 K CA -0.529 55.754 56.287 -0.006 0.000 0.865 138 K CB 1.584 34.080 32.500 -0.007 0.000 1.090 138 K HN -0.072 nan 8.250 nan 0.000 0.450 139 V N 6.040 125.963 119.914 0.015 0.000 2.479 139 V HA 0.005 4.125 4.120 0.000 0.000 0.281 139 V C 0.835 176.942 176.094 0.021 0.000 1.031 139 V CA 0.190 62.505 62.300 0.024 0.000 1.038 139 V CB 0.898 32.732 31.823 0.019 0.000 0.981 139 V HN 0.789 nan 8.190 nan 0.000 0.478 140 K N 3.326 123.743 120.400 0.028 0.000 2.313 140 K HA 0.419 4.739 4.320 0.000 0.000 0.197 140 K C 0.514 177.132 176.600 0.031 0.000 1.061 140 K CA 0.748 57.050 56.287 0.024 0.000 0.980 140 K CB 0.769 33.282 32.500 0.022 0.000 0.888 140 K HN 0.699 nan 8.250 nan 0.000 0.502 141 A N 0.558 123.405 122.820 0.046 0.000 2.422 141 A HA 0.770 5.090 4.320 0.000 0.000 0.302 141 A C -1.455 176.174 177.584 0.074 0.000 1.041 141 A CA -0.519 51.551 52.037 0.055 0.000 0.708 141 A CB 1.816 20.852 19.000 0.061 0.000 1.257 141 A HN 0.052 nan 8.150 nan 0.000 0.414 142 A N 2.671 125.531 122.820 0.068 0.000 2.522 142 A HA 0.643 4.963 4.320 0.000 0.000 0.285 142 A C -1.122 176.517 177.584 0.091 0.000 1.198 142 A CA -0.645 51.438 52.037 0.077 0.000 0.742 142 A CB 0.431 19.449 19.000 0.030 0.000 1.176 142 A HN 0.599 nan 8.150 nan 0.000 0.444 143 N N 2.622 121.412 118.700 0.150 0.000 2.609 143 N HA 0.424 5.164 4.740 0.000 0.000 0.234 143 N C -1.038 174.594 175.510 0.202 0.000 1.001 143 N CA 0.055 53.194 53.050 0.148 0.000 0.926 143 N CB 1.092 39.668 38.487 0.149 0.000 1.130 143 N HN 0.594 nan 8.380 nan 0.000 0.510 144 I N 1.403 122.060 120.570 0.145 0.000 2.389 144 I HA 0.193 4.363 4.170 0.000 0.000 0.288 144 I C 0.386 176.575 176.117 0.120 0.000 0.999 144 I CA -0.814 60.580 61.300 0.156 0.000 1.129 144 I CB 1.504 39.544 38.000 0.066 0.000 1.288 144 I HN 0.061 nan 8.210 nan 0.000 0.444 145 E N 4.104 124.391 120.200 0.146 0.000 2.373 145 E HA 0.115 4.465 4.350 0.000 0.000 0.263 145 E C 1.057 177.703 176.600 0.077 0.000 1.073 145 E CA -0.067 56.393 56.400 0.101 0.000 0.894 145 E CB 1.234 30.997 29.700 0.106 0.000 1.008 145 E HN 0.820 nan 8.360 nan 0.000 0.420 146 G N 1.552 110.384 108.800 0.054 0.000 2.422 146 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 146 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 146 G C 0.812 175.738 174.900 0.044 0.000 1.146 146 G CA 1.036 46.160 45.100 0.041 0.000 0.769 146 G HN 0.557 nan 8.290 nan 0.000 0.547 147 G N -1.272 107.559 108.800 0.053 0.000 3.324 147 G HA2 0.421 4.381 3.960 0.000 0.000 0.188 147 G HA3 0.421 4.381 3.960 0.000 0.000 0.188 147 G C 0.925 175.865 174.900 0.066 0.000 1.384 147 G CA 0.657 45.788 45.100 0.053 0.000 0.841 147 G HN 0.509 nan 8.290 nan 0.000 0.758 148 G N 0.665 109.499 108.800 0.058 0.000 3.277 148 G HA2 0.337 4.298 3.960 0.000 0.000 0.243 148 G HA3 0.337 4.298 3.960 0.000 0.000 0.243 148 G C 0.597 175.535 174.900 0.063 0.000 1.107 148 G CA 0.428 45.562 45.100 0.058 0.000 0.771 148 G HN 0.576 nan 8.290 nan 0.000 0.544 149 E N 0.005 120.249 120.200 0.074 0.000 2.435 149 E HA 0.112 4.462 4.350 0.000 0.000 0.256 149 E C -1.300 175.396 176.600 0.160 0.000 1.245 149 E CA -0.409 56.050 56.400 0.099 0.000 0.989 149 E CB 0.799 30.543 29.700 0.073 0.000 0.983 149 E HN -0.016 nan 8.360 nan 0.000 0.480 150 F N 1.162 121.094 119.950 -0.030 0.000 2.691 150 F HA 0.256 4.783 4.527 0.000 0.000 0.371 150 F C 0.125 175.910 175.800 -0.025 0.000 1.159 150 F CA -0.319 57.648 58.000 -0.055 0.000 1.174 150 F CB 0.698 39.669 39.000 -0.049 0.000 1.419 150 F HN 0.565 nan 8.300 nan 0.000 0.514 151 T N -0.588 113.869 114.554 -0.161 0.000 3.010 151 T HA 0.166 4.516 4.350 0.000 0.000 0.253 151 T C 0.833 175.420 174.700 -0.188 0.000 0.939 151 T CA 0.874 62.851 62.100 -0.204 0.000 0.910 151 T CB -0.031 68.793 68.868 -0.075 0.000 1.226 151 T HN 0.405 nan 8.240 nan 0.000 0.508 152 V N -0.320 119.533 119.914 -0.102 0.000 3.426 152 V HA 0.456 4.577 4.120 0.000 0.000 0.271 152 V C 1.682 177.799 176.094 0.037 0.000 1.530 152 V CA 0.508 62.787 62.300 -0.036 0.000 1.021 152 V CB 0.212 32.045 31.823 0.015 0.000 0.824 152 V HN 0.455 nan 8.190 nan 0.000 0.432 153 S N 1.470 117.239 115.700 0.114 0.000 2.614 153 S HA 0.257 4.728 4.470 0.000 0.000 0.230 153 S C 0.944 175.831 174.600 0.479 0.000 0.952 153 S CA 0.299 58.684 58.200 0.309 0.000 0.949 153 S CB -0.632 62.773 63.200 0.341 0.000 0.786 153 S HN 0.950 nan 8.310 nan 0.000 0.478 154 S N 0.931 116.789 115.700 0.263 0.000 2.593 154 S HA 0.655 5.125 4.470 0.000 0.000 0.269 154 S C 1.486 175.986 174.600 -0.168 0.000 1.334 154 S CA -0.274 58.046 58.200 0.200 0.000 1.015 154 S CB 0.981 64.161 63.200 -0.034 0.000 0.912 154 S HN 0.472 nan 8.310 nan 0.000 0.541 155 A N 1.724 124.072 122.820 -0.788 0.000 1.883 155 A HA -0.120 4.200 4.320 0.000 0.000 0.217 155 A C 2.013 179.332 177.584 -0.441 0.000 1.186 155 A CA 2.008 53.353 52.037 -1.153 0.000 0.624 155 A CB -1.373 16.702 19.000 -1.542 0.000 0.822 155 A HN 0.940 nan 8.150 nan 0.000 0.444 156 E N 0.184 120.197 120.200 -0.311 0.000 2.118 156 E HA -0.164 4.186 4.350 0.000 0.000 0.195 156 E C 1.402 177.929 176.600 -0.121 0.000 0.992 156 E CA 1.383 57.675 56.400 -0.181 0.000 0.804 156 E CB -0.195 29.420 29.700 -0.142 0.000 0.741 156 E HN 0.542 nan 8.360 nan 0.000 0.458 157 D N -0.410 119.927 120.400 -0.106 0.000 2.317 157 D HA -0.045 4.595 4.640 0.000 0.000 0.211 157 D C 1.565 177.854 176.300 -0.018 0.000 0.966 157 D CA 0.415 54.381 54.000 -0.057 0.000 0.876 157 D CB 0.149 40.919 40.800 -0.051 0.000 0.927 157 D HN 0.129 nan 8.370 nan 0.000 0.519 158 I N 0.443 121.006 120.570 -0.012 0.000 2.277 158 I HA -0.151 4.019 4.170 0.000 0.000 0.243 158 I C 2.346 178.459 176.117 -0.007 0.000 1.094 158 I CA 0.468 61.784 61.300 0.027 0.000 1.393 158 I CB -0.806 37.248 38.000 0.091 0.000 1.078 158 I HN 0.057 nan 8.210 nan 0.000 0.417 159 L N 2.260 123.455 121.223 -0.046 0.000 2.042 159 L HA -0.231 4.109 4.340 0.000 0.000 0.210 159 L C 2.589 179.436 176.870 -0.039 0.000 1.076 159 L CA 2.101 56.910 54.840 -0.051 0.000 0.749 159 L CB -0.838 41.170 42.059 -0.085 0.000 0.893 159 L HN 0.320 nan 8.230 nan 0.000 0.432 160 K N -1.831 118.544 120.400 -0.042 0.000 2.280 160 K HA -0.152 4.169 4.320 0.000 0.000 0.202 160 K C 0.743 177.330 176.600 -0.021 0.000 1.047 160 K CA 1.702 57.968 56.287 -0.034 0.000 0.942 160 K CB -0.379 32.099 32.500 -0.038 0.000 0.739 160 K HN 0.384 nan 8.250 nan 0.000 0.457 161 D N 0.738 121.130 120.400 -0.013 0.000 2.395 161 D HA 0.176 4.816 4.640 0.000 0.000 0.213 161 D C 0.518 176.817 176.300 -0.002 0.000 1.110 161 D CA -0.009 53.988 54.000 -0.005 0.000 0.835 161 D CB 0.344 41.146 40.800 0.003 0.000 0.965 161 D HN 0.182 nan 8.370 nan 0.000 0.505 162 L N 0.000 121.219 121.223 -0.006 0.000 2.949 162 L HA 0.000 4.340 4.340 0.000 0.000 0.249 162 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 162 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502