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 2ar1_1_A DATA FIRST_RESID 7 DATA SEQUENCE RAEDIHYWLL KSEPHKFSID DLAKQKTSPW DGVRNYAARN NMRAMSVGDK DATA SEQUENCE VLFYHSNTKE PGVAGLAEVV RLAYDDFTAL DKTSEYFDPK ATKEKNPWKM DATA SEQUENCE VDVKFVARWD TVLTLHELKS RRELQKMALF TQRRLSVQPV SASEYAYILR DATA SEQUENCE MNEEQQR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.444 176.300 0.239 0.000 0.893 7 R CA 0.000 56.208 56.100 0.180 0.000 0.921 7 R CB 0.000 30.351 30.300 0.085 0.000 0.687 8 A N 2.177 125.073 122.820 0.127 0.000 2.209 8 A HA -0.058 4.255 4.320 -0.011 0.000 0.212 8 A C 1.494 179.087 177.584 0.015 0.000 1.158 8 A CA 1.399 53.491 52.037 0.092 0.000 0.742 8 A CB -0.359 18.680 19.000 0.065 0.000 0.790 8 A HN 0.579 nan 8.150 nan 0.000 0.472 9 E N 0.229 120.435 120.200 0.010 0.000 2.358 9 E HA -0.059 4.285 4.350 -0.011 0.000 0.195 9 E C -0.855 175.699 176.600 -0.076 0.000 1.010 9 E CA 0.391 56.777 56.400 -0.023 0.000 0.856 9 E CB -0.146 29.551 29.700 -0.006 0.000 0.795 9 E HN 0.417 nan 8.360 nan 0.000 0.504 10 D N 1.187 121.505 120.400 -0.136 0.000 2.248 10 D HA 0.307 4.940 4.640 -0.011 0.000 0.246 10 D C 0.099 176.016 176.300 -0.638 0.000 1.027 10 D CA -0.718 53.107 54.000 -0.292 0.000 0.853 10 D CB 1.646 42.304 40.800 -0.237 0.000 1.243 10 D HN -0.045 nan 8.370 nan 0.000 0.462 11 I N 2.833 123.070 120.570 -0.555 0.000 2.556 11 I HA 0.031 4.194 4.170 -0.011 0.000 0.284 11 I C 0.785 176.256 176.117 -1.077 0.000 1.114 11 I CA 0.251 61.166 61.300 -0.641 0.000 1.418 11 I CB 0.033 37.762 38.000 -0.451 0.000 1.394 11 I HN 0.219 nan 8.210 nan 0.000 0.552 12 H N 6.174 124.901 119.070 -0.572 0.000 2.693 12 H HA 0.547 5.097 4.556 -0.011 0.000 0.348 12 H C -1.096 173.626 175.328 -1.010 0.000 1.222 12 H CA -0.404 55.196 56.048 -0.746 0.000 1.270 12 H CB 1.609 31.151 29.762 -0.367 0.000 1.798 12 H HN 0.334 nan 8.280 nan 0.000 0.592 13 Y N -1.051 118.922 120.300 -0.545 0.000 2.512 13 Y HA 0.369 4.910 4.550 -0.015 0.000 0.348 13 Y C -0.899 174.534 175.900 -0.779 0.000 0.990 13 Y CA -0.801 56.971 58.100 -0.547 0.000 1.033 13 Y CB 1.784 39.954 38.460 -0.483 0.000 1.259 13 Y HN 0.492 nan 8.280 nan 0.000 0.461 14 W N 2.320 123.639 121.300 0.032 0.000 3.075 14 W HA 0.710 5.372 4.660 0.003 0.000 0.334 14 W C -1.690 174.813 176.519 -0.027 0.000 1.243 14 W CA -0.844 56.487 57.345 -0.023 0.000 1.170 14 W CB 1.610 31.011 29.460 -0.099 0.000 1.452 14 W HN 0.417 nan 8.180 nan 0.000 0.572 15 L N 2.281 123.620 121.223 0.194 0.000 2.362 15 L HA 0.737 5.071 4.340 -0.011 0.000 0.275 15 L C -1.610 175.241 176.870 -0.033 0.000 0.998 15 L CA -0.849 54.025 54.840 0.057 0.000 0.820 15 L CB 0.991 43.047 42.059 -0.005 0.000 1.270 15 L HN 0.323 nan 8.230 nan 0.000 0.415 16 L N 5.088 126.231 121.223 -0.134 0.000 2.356 16 L HA 0.502 4.836 4.340 -0.011 0.000 0.277 16 L C -0.391 176.456 176.870 -0.037 0.000 0.996 16 L CA -0.259 54.446 54.840 -0.225 0.000 0.822 16 L CB 1.773 43.355 42.059 -0.796 0.000 1.256 16 L HN 0.517 nan 8.230 nan 0.000 0.413 17 K N 1.552 122.020 120.400 0.112 0.000 2.143 17 K HA 0.684 4.998 4.320 -0.011 0.000 0.272 17 K C -0.468 176.277 176.600 0.241 0.000 1.001 17 K CA -0.387 56.031 56.287 0.218 0.000 0.915 17 K CB 1.664 34.264 32.500 0.166 0.000 1.047 17 K HN 0.496 nan 8.250 nan 0.000 0.458 18 S N 1.735 117.576 115.700 0.235 0.000 2.536 18 S HA 0.160 4.623 4.470 -0.011 0.000 0.271 18 S C -1.513 173.213 174.600 0.209 0.000 1.134 18 S CA -0.852 57.457 58.200 0.181 0.000 0.897 18 S CB 1.105 64.438 63.200 0.222 0.000 1.094 18 S HN 0.500 nan 8.310 nan 0.000 0.473 19 E N 4.309 124.591 120.200 0.137 0.000 2.152 19 E HA 0.205 4.549 4.350 -0.011 0.000 0.285 19 E C -1.611 175.044 176.600 0.093 0.000 1.043 19 E CA -2.045 54.450 56.400 0.158 0.000 0.839 19 E CB 1.002 30.836 29.700 0.224 0.000 1.069 19 E HN 0.391 nan 8.360 nan 0.000 0.399 20 P HA -0.196 nan 4.420 nan 0.000 0.226 20 P C 0.871 178.152 177.300 -0.031 0.000 1.153 20 P CA 1.166 64.141 63.100 -0.208 0.000 0.777 20 P CB 0.044 31.373 31.700 -0.620 0.000 0.794 21 H N -0.475 118.557 119.070 -0.063 0.000 2.547 21 H HA 0.176 4.725 4.556 -0.011 0.000 0.272 21 H C 1.263 176.595 175.328 0.007 0.000 0.989 21 H CA 0.701 56.732 56.048 -0.029 0.000 1.214 21 H CB -0.304 29.447 29.762 -0.018 0.000 1.389 21 H HN 0.127 nan 8.280 nan 0.000 0.577 22 K N -0.544 119.596 120.400 -0.433 0.000 2.172 22 K HA 0.144 4.458 4.320 -0.011 0.000 0.203 22 K C -0.493 176.133 176.600 0.045 0.000 1.040 22 K CA 0.372 56.503 56.287 -0.260 0.000 0.974 22 K CB 0.814 33.149 32.500 -0.274 0.000 0.857 22 K HN 0.116 nan 8.250 nan 0.000 0.464 23 F N 1.397 121.294 119.950 -0.089 0.000 2.839 23 F HA 0.165 4.685 4.527 -0.011 0.000 0.344 23 F C -0.735 175.165 175.800 0.166 0.000 1.242 23 F CA -0.833 57.179 58.000 0.020 0.000 1.091 23 F CB 1.184 40.168 39.000 -0.027 0.000 1.374 23 F HN -0.044 nan 8.300 nan 0.000 0.553 24 S N 4.663 120.244 115.700 -0.199 0.000 2.758 24 S HA 0.418 4.881 4.470 -0.011 0.000 0.292 24 S C 0.948 175.368 174.600 -0.299 0.000 1.131 24 S CA -0.589 57.584 58.200 -0.046 0.000 0.997 24 S CB 1.485 64.603 63.200 -0.137 0.000 1.111 24 S HN 0.728 nan 8.310 nan 0.000 0.552 25 I N 1.007 121.377 120.570 -0.333 0.000 2.423 25 I HA -0.142 4.021 4.170 -0.011 0.000 0.254 25 I C 1.337 177.201 176.117 -0.421 0.000 1.151 25 I CA 1.702 62.464 61.300 -0.897 0.000 1.421 25 I CB -0.690 36.899 38.000 -0.685 0.000 1.079 25 I HN 0.665 nan 8.210 nan 0.000 0.431 26 D N 0.330 120.564 120.400 -0.277 0.000 2.183 26 D HA -0.136 4.498 4.640 -0.011 0.000 0.203 26 D C 1.725 177.850 176.300 -0.292 0.000 0.969 26 D CA 0.999 54.855 54.000 -0.240 0.000 0.842 26 D CB -0.264 40.448 40.800 -0.147 0.000 0.957 26 D HN 0.419 nan 8.370 nan 0.000 0.484 27 D N 0.653 120.817 120.400 -0.394 0.000 2.097 27 D HA -0.126 4.507 4.640 -0.011 0.000 0.195 27 D C 2.223 178.296 176.300 -0.379 0.000 0.989 27 D CA 0.383 54.110 54.000 -0.455 0.000 0.827 27 D CB -0.184 40.131 40.800 -0.809 0.000 0.966 27 D HN 0.136 nan 8.370 nan 0.000 0.456 28 L N 1.299 122.255 121.223 -0.445 0.000 2.046 28 L HA -0.104 4.229 4.340 -0.011 0.000 0.208 28 L C 2.222 179.080 176.870 -0.019 0.000 1.077 28 L CA 1.794 56.659 54.840 0.042 0.000 0.747 28 L CB -0.894 41.327 42.059 0.270 0.000 0.896 28 L HN -0.041 nan 8.230 nan 0.000 0.432 29 A N -0.691 121.956 122.820 -0.288 0.000 1.883 29 A HA -0.303 4.011 4.320 -0.011 0.000 0.217 29 A C 2.490 179.823 177.584 -0.418 0.000 1.186 29 A CA 2.226 53.787 52.037 -0.794 0.000 0.624 29 A CB -0.642 17.735 19.000 -1.038 0.000 0.822 29 A HN 0.505 nan 8.150 nan 0.000 0.444 30 K N -0.771 119.477 120.400 -0.254 0.000 2.057 30 K HA -0.132 4.182 4.320 -0.011 0.000 0.206 30 K C 2.241 178.803 176.600 -0.062 0.000 1.050 30 K CA 1.507 57.706 56.287 -0.146 0.000 0.935 30 K CB -0.145 32.288 32.500 -0.111 0.000 0.715 30 K HN 0.647 nan 8.250 nan 0.000 0.439 31 Q N -0.068 119.730 119.800 -0.003 0.000 2.297 31 Q HA -0.078 4.256 4.340 -0.011 0.000 0.204 31 Q C 0.409 176.464 176.000 0.091 0.000 0.962 31 Q CA 0.938 56.789 55.803 0.080 0.000 0.879 31 Q CB 0.222 29.068 28.738 0.180 0.000 0.947 31 Q HN 0.232 nan 8.270 nan 0.000 0.462 32 K N -1.128 119.317 120.400 0.075 0.000 6.796 32 K HA -0.220 4.094 4.320 -0.011 0.000 0.469 32 K C 0.435 177.154 176.600 0.198 0.000 0.368 32 K CA 1.897 58.255 56.287 0.120 0.000 1.945 32 K CB -1.688 30.863 32.500 0.086 0.000 0.693 32 K HN 0.468 nan 8.250 nan 0.000 0.773 33 T N -1.502 113.164 114.554 0.186 0.000 2.916 33 T HA 0.682 5.026 4.350 -0.011 0.000 0.292 33 T C -0.803 174.044 174.700 0.245 0.000 1.055 33 T CA -0.089 62.140 62.100 0.215 0.000 1.009 33 T CB 2.470 71.437 68.868 0.166 0.000 1.118 33 T HN 0.260 nan 8.240 nan 0.000 0.497 34 S N 1.882 117.749 115.700 0.279 0.000 2.533 34 S HA 0.682 5.145 4.470 -0.011 0.000 0.271 34 S C -3.106 171.627 174.600 0.222 0.000 1.143 34 S CA -1.246 57.108 58.200 0.257 0.000 0.891 34 S CB 1.695 65.099 63.200 0.340 0.000 1.105 34 S HN 0.709 nan 8.310 nan 0.000 0.468 35 P HA 0.111 nan 4.420 nan 0.000 0.272 35 P C -0.737 176.574 177.300 0.019 0.000 1.223 35 P CA -0.282 62.882 63.100 0.107 0.000 0.784 35 P CB 0.362 32.096 31.700 0.056 0.000 0.923 36 W N 4.321 125.485 121.300 -0.226 0.000 1.978 36 W HA 0.099 4.754 4.660 -0.008 0.000 0.373 36 W C -0.536 175.753 176.519 -0.382 0.000 0.813 36 W CA -0.323 56.845 57.345 -0.294 0.000 1.571 36 W CB 0.040 29.356 29.460 -0.240 0.000 1.746 36 W HN 0.461 nan 8.180 nan 0.000 0.302 37 D N -0.251 119.786 120.400 -0.606 0.000 2.354 37 D HA 0.469 5.103 4.640 -0.011 0.000 0.247 37 D C 1.217 177.019 176.300 -0.830 0.000 1.138 37 D CA 0.335 53.972 54.000 -0.605 0.000 0.958 37 D CB 1.194 41.703 40.800 -0.485 0.000 1.144 37 D HN 0.373 nan 8.370 nan 0.000 0.458 38 G N -0.623 107.680 108.800 -0.827 0.000 2.157 38 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.248 38 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.248 38 G C 0.067 174.349 174.900 -1.031 0.000 0.979 38 G CA 0.059 44.354 45.100 -1.341 0.000 0.650 38 G HN 0.614 nan 8.290 nan 0.000 0.529 39 V N 1.775 121.272 119.914 -0.696 0.000 2.470 39 V HA 0.419 4.533 4.120 -0.011 0.000 0.276 39 V C 1.084 176.734 176.094 -0.741 0.000 1.040 39 V CA 0.061 62.053 62.300 -0.513 0.000 1.008 39 V CB 1.162 32.840 31.823 -0.242 0.000 0.990 39 V HN 0.325 nan 8.190 nan 0.000 0.477 40 R N 3.413 123.431 120.500 -0.804 0.000 2.659 40 R HA 0.257 4.591 4.340 -0.011 0.000 0.418 40 R C 0.027 175.894 176.300 -0.722 0.000 1.076 40 R CA -0.152 55.136 56.100 -1.353 0.000 1.093 40 R CB 0.220 29.889 30.300 -1.053 0.000 1.400 40 R HN 0.690 nan 8.270 nan 0.000 0.583 41 N N 0.260 118.757 118.700 -0.339 0.000 2.372 41 N HA 0.099 4.832 4.740 -0.011 0.000 0.285 41 N C 0.168 175.728 175.510 0.083 0.000 1.008 41 N CA -0.151 52.827 53.050 -0.119 0.000 0.880 41 N CB 0.998 39.445 38.487 -0.066 0.000 1.239 41 N HN -0.123 nan 8.380 nan 0.000 0.484 42 Y N 2.462 122.922 120.300 0.267 0.000 2.263 42 Y HA -0.012 4.531 4.550 -0.012 0.000 0.292 42 Y C 2.366 178.317 175.900 0.084 0.000 1.130 42 Y CA 1.393 59.600 58.100 0.179 0.000 1.179 42 Y CB -0.445 38.045 38.460 0.050 0.000 0.998 42 Y HN 0.743 nan 8.280 nan 0.000 0.532 43 A N 0.346 123.294 122.820 0.214 0.000 1.883 43 A HA -0.173 4.140 4.320 -0.011 0.000 0.217 43 A C 2.484 180.119 177.584 0.085 0.000 1.186 43 A CA 2.057 54.166 52.037 0.120 0.000 0.624 43 A CB -1.259 17.796 19.000 0.092 0.000 0.822 43 A HN 0.400 nan 8.150 nan 0.000 0.444 44 A N -0.446 122.416 122.820 0.070 0.000 1.902 44 A HA -0.176 4.138 4.320 -0.011 0.000 0.217 44 A C 2.267 179.859 177.584 0.014 0.000 1.181 44 A CA 1.716 53.768 52.037 0.026 0.000 0.623 44 A CB -0.565 18.437 19.000 0.003 0.000 0.818 44 A HN 0.552 nan 8.150 nan 0.000 0.443 45 R N -0.242 120.308 120.500 0.083 0.000 2.096 45 R HA -0.210 4.124 4.340 -0.011 0.000 0.240 45 R C 1.686 177.999 176.300 0.022 0.000 1.139 45 R CA 2.014 58.171 56.100 0.096 0.000 0.952 45 R CB -0.391 30.062 30.300 0.254 0.000 0.854 45 R HN 0.513 nan 8.270 nan 0.000 0.436 46 N N 0.838 119.562 118.700 0.039 0.000 2.188 46 N HA -0.119 4.615 4.740 -0.011 0.000 0.184 46 N C 1.362 176.851 175.510 -0.035 0.000 1.018 46 N CA 1.117 54.172 53.050 0.008 0.000 0.858 46 N CB -0.549 37.958 38.487 0.033 0.000 0.989 46 N HN 0.274 nan 8.380 nan 0.000 0.426 47 N N 0.839 119.514 118.700 -0.043 0.000 2.104 47 N HA -0.095 4.638 4.740 -0.011 0.000 0.190 47 N C 1.706 176.950 175.510 -0.443 0.000 1.024 47 N CA 0.891 53.852 53.050 -0.148 0.000 0.853 47 N CB -0.258 38.209 38.487 -0.033 0.000 1.008 47 N HN 0.350 nan 8.380 nan 0.000 0.424 48 M N 0.315 119.720 119.600 -0.324 0.000 2.159 48 M HA -0.076 4.398 4.480 -0.011 0.000 0.263 48 M C 1.862 178.006 176.300 -0.261 0.000 1.063 48 M CA 1.199 56.286 55.300 -0.355 0.000 1.110 48 M CB -0.177 32.291 32.600 -0.221 0.000 1.374 48 M HN 0.085 nan 8.290 nan 0.000 0.411 49 R N 0.024 120.430 120.500 -0.156 0.000 2.189 49 R HA -0.028 4.306 4.340 -0.011 0.000 0.223 49 R C 2.011 178.260 176.300 -0.086 0.000 1.092 49 R CA 1.173 57.217 56.100 -0.093 0.000 0.989 49 R CB -0.309 29.961 30.300 -0.049 0.000 0.876 49 R HN 0.325 nan 8.270 nan 0.000 0.457 50 A N 0.342 123.091 122.820 -0.118 0.000 2.218 50 A HA 0.132 4.446 4.320 -0.011 0.000 0.209 50 A C 0.805 178.379 177.584 -0.016 0.000 1.168 50 A CA 0.040 52.063 52.037 -0.023 0.000 0.804 50 A CB -0.002 19.053 19.000 0.092 0.000 0.834 50 A HN 0.110 nan 8.150 nan 0.000 0.482 51 M N 0.481 119.927 119.600 -0.257 0.000 2.241 51 M HA 0.273 4.747 4.480 -0.011 0.000 0.335 51 M C -0.158 176.122 176.300 -0.033 0.000 1.122 51 M CA 0.254 55.407 55.300 -0.246 0.000 1.164 51 M CB 1.175 33.438 32.600 -0.561 0.000 1.459 51 M HN 0.130 nan 8.290 nan 0.000 0.461 52 S N 0.782 116.526 115.700 0.073 0.000 2.600 52 S HA 0.526 4.990 4.470 -0.011 0.000 0.300 52 S C -0.669 173.944 174.600 0.023 0.000 1.087 52 S CA -0.943 57.290 58.200 0.055 0.000 0.965 52 S CB 1.908 65.164 63.200 0.093 0.000 1.089 52 S HN 0.459 nan 8.310 nan 0.000 0.496 53 V N 2.071 121.992 119.914 0.011 0.000 2.673 53 V HA 0.392 4.506 4.120 -0.011 0.000 0.303 53 V C 1.512 177.599 176.094 -0.011 0.000 1.046 53 V CA 1.540 63.842 62.300 0.003 0.000 1.126 53 V CB 0.104 31.931 31.823 0.008 0.000 0.934 53 V HN 1.311 nan 8.190 nan 0.000 0.487 54 G N 3.577 112.367 108.800 -0.016 0.000 2.241 54 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.244 54 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.244 54 G C 0.005 174.863 174.900 -0.070 0.000 0.998 54 G CA 0.077 45.154 45.100 -0.038 0.000 0.621 54 G HN 0.696 nan 8.290 nan 0.000 0.519 55 D N 1.711 122.084 120.400 -0.045 0.000 2.506 55 D HA 0.383 5.017 4.640 -0.011 0.000 0.234 55 D C 0.842 177.122 176.300 -0.034 0.000 1.143 55 D CA 0.502 54.478 54.000 -0.040 0.000 0.871 55 D CB 0.590 41.510 40.800 0.201 0.000 1.190 55 D HN 0.145 nan 8.370 nan 0.000 0.459 56 K N 0.768 121.081 120.400 -0.145 0.000 2.118 56 K HA 0.538 4.851 4.320 -0.011 0.000 0.267 56 K C -0.593 176.042 176.600 0.057 0.000 0.991 56 K CA -0.778 55.454 56.287 -0.091 0.000 0.916 56 K CB 1.729 34.043 32.500 -0.311 0.000 1.041 56 K HN 0.105 nan 8.250 nan 0.000 0.455 57 V N 3.647 123.635 119.914 0.124 0.000 2.623 57 V HA 0.297 4.410 4.120 -0.011 0.000 0.304 57 V C -0.341 175.848 176.094 0.158 0.000 1.054 57 V CA -0.902 61.472 62.300 0.122 0.000 0.882 57 V CB 1.794 33.605 31.823 -0.019 0.000 1.002 57 V HN 0.543 nan 8.190 nan 0.000 0.424 58 L N 4.950 126.278 121.223 0.175 0.000 2.361 58 L HA 0.382 4.716 4.340 -0.011 0.000 0.278 58 L C -0.424 176.485 176.870 0.065 0.000 1.113 58 L CA 0.019 54.920 54.840 0.101 0.000 0.849 58 L CB 0.317 42.461 42.059 0.142 0.000 1.155 58 L HN 0.541 nan 8.230 nan 0.000 0.452 59 F N 4.606 124.486 119.950 -0.118 0.000 2.390 59 F HA 0.252 4.773 4.527 -0.010 0.000 0.361 59 F C -0.407 175.393 175.800 -0.000 0.000 1.124 59 F CA -0.375 57.603 58.000 -0.037 0.000 1.149 59 F CB 0.342 39.298 39.000 -0.073 0.000 1.160 59 F HN 0.263 nan 8.300 nan 0.000 0.501 60 Y N 6.087 126.403 120.300 0.027 0.000 2.328 60 Y HA 0.353 4.899 4.550 -0.008 0.000 0.337 60 Y C -0.527 175.528 175.900 0.258 0.000 0.966 60 Y CA -0.801 57.360 58.100 0.101 0.000 1.136 60 Y CB 0.472 38.964 38.460 0.053 0.000 1.170 60 Y HN 0.552 nan 8.280 nan 0.000 0.470 61 H N 4.176 123.159 119.070 -0.146 0.000 2.742 61 H HA 0.337 4.887 4.556 -0.010 0.000 0.302 61 H C -0.103 175.124 175.328 -0.167 0.000 1.069 61 H CA -0.409 55.614 56.048 -0.041 0.000 1.446 61 H CB 0.840 30.597 29.762 -0.009 0.000 1.462 61 H HN 0.701 nan 8.280 nan 0.000 0.499 62 S N 2.398 118.242 115.700 0.240 0.000 2.621 62 S HA 0.188 4.651 4.470 -0.011 0.000 0.302 62 S C 0.312 175.021 174.600 0.182 0.000 1.093 62 S CA -1.101 57.266 58.200 0.278 0.000 1.017 62 S CB 1.646 65.062 63.200 0.360 0.000 1.077 62 S HN 0.900 nan 8.310 nan 0.000 0.517 63 N N -0.504 118.293 118.700 0.161 0.000 2.727 63 N HA -0.183 4.551 4.740 -0.011 0.000 0.251 63 N C -0.649 174.897 175.510 0.060 0.000 1.040 63 N CA 1.296 54.410 53.050 0.107 0.000 0.712 63 N CB -1.221 37.337 38.487 0.117 0.000 0.912 63 N HN 0.970 nan 8.380 nan 0.000 0.545 64 T N -1.359 113.229 114.554 0.056 0.000 2.762 64 T HA 0.312 4.655 4.350 -0.011 0.000 0.301 64 T C 0.679 175.398 174.700 0.032 0.000 1.299 64 T CA -0.263 61.852 62.100 0.025 0.000 1.005 64 T CB 1.399 70.288 68.868 0.036 0.000 1.377 64 T HN 0.231 nan 8.240 nan 0.000 0.504 65 K N 0.153 120.565 120.400 0.020 0.000 2.103 65 K HA -0.000 4.313 4.320 -0.011 0.000 0.207 65 K C 0.070 176.695 176.600 0.042 0.000 1.048 65 K CA 1.376 57.679 56.287 0.026 0.000 0.930 65 K CB 0.171 32.681 32.500 0.017 0.000 0.716 65 K HN 0.368 nan 8.250 nan 0.000 0.444 66 E N 1.317 121.549 120.200 0.053 0.000 3.303 66 E HA 0.221 4.564 4.350 -0.011 0.000 0.215 66 E C -2.570 174.063 176.600 0.055 0.000 1.181 66 E CA -2.049 54.388 56.400 0.061 0.000 0.998 66 E CB 1.399 31.139 29.700 0.066 0.000 1.312 66 E HN 0.277 nan 8.360 nan 0.000 0.412 67 P HA 0.384 nan 4.420 nan 0.000 0.271 67 P C 0.322 177.547 177.300 -0.125 0.000 1.218 67 P CA 0.152 63.227 63.100 -0.042 0.000 0.780 67 P CB 1.484 33.231 31.700 0.079 0.000 0.901 68 G N 0.069 108.572 108.800 -0.496 0.000 2.343 68 G HA2 0.172 4.125 3.960 -0.011 0.000 0.289 68 G HA3 0.172 4.125 3.960 -0.011 0.000 0.289 68 G C -1.548 173.090 174.900 -0.436 0.000 1.295 68 G CA -0.721 44.169 45.100 -0.349 0.000 0.869 68 G HN 0.340 nan 8.290 nan 0.000 0.522 69 V N 1.557 121.461 119.914 -0.016 0.000 2.439 69 V HA 0.473 4.586 4.120 -0.011 0.000 0.271 69 V C 1.413 177.413 176.094 -0.158 0.000 1.040 69 V CA 0.865 63.154 62.300 -0.018 0.000 1.002 69 V CB 0.699 32.583 31.823 0.101 0.000 1.000 69 V HN 1.500 nan 8.190 nan 0.000 0.477 70 A N 3.878 126.488 122.820 -0.350 0.000 2.147 70 A HA 0.679 4.992 4.320 -0.011 0.000 0.211 70 A C 1.084 178.327 177.584 -0.569 0.000 1.160 70 A CA 0.837 52.604 52.037 -0.450 0.000 0.781 70 A CB 0.108 18.586 19.000 -0.870 0.000 0.842 70 A HN 1.221 nan 8.150 nan 0.000 0.475 71 G N -1.702 106.559 108.800 -0.897 0.000 2.336 71 G HA2 0.432 4.386 3.960 -0.011 0.000 0.286 71 G HA3 0.432 4.386 3.960 -0.011 0.000 0.286 71 G C -1.803 172.619 174.900 -0.796 0.000 1.269 71 G CA -0.689 43.737 45.100 -1.123 0.000 0.873 71 G HN 0.353 nan 8.290 nan 0.000 0.494 72 L N -0.040 120.872 121.223 -0.518 0.000 2.422 72 L HA 0.831 5.164 4.340 -0.011 0.000 0.264 72 L C 0.308 177.072 176.870 -0.177 0.000 0.984 72 L CA -0.847 53.848 54.840 -0.241 0.000 0.819 72 L CB 1.953 43.934 42.059 -0.129 0.000 1.330 72 L HN 1.108 nan 8.230 nan 0.000 0.410 73 A N 1.933 124.745 122.820 -0.014 0.000 2.475 73 A HA 0.860 5.174 4.320 -0.011 0.000 0.281 73 A C -1.474 176.123 177.584 0.021 0.000 1.263 73 A CA -0.483 51.562 52.037 0.014 0.000 0.776 73 A CB 2.380 21.453 19.000 0.122 0.000 1.347 73 A HN 0.726 nan 8.150 nan 0.000 0.443 74 E N -0.192 120.023 120.200 0.025 0.000 2.321 74 E HA 0.510 4.854 4.350 -0.011 0.000 0.278 74 E C -1.717 174.890 176.600 0.011 0.000 0.902 74 E CA -0.628 55.782 56.400 0.016 0.000 0.758 74 E CB 2.062 31.773 29.700 0.019 0.000 1.213 74 E HN 0.452 nan 8.360 nan 0.000 0.426 75 V N 4.637 124.544 119.914 -0.012 0.000 2.529 75 V HA 0.025 4.139 4.120 -0.011 0.000 0.292 75 V C 1.151 177.252 176.094 0.012 0.000 1.028 75 V CA 0.431 62.719 62.300 -0.021 0.000 1.074 75 V CB 0.931 32.720 31.823 -0.057 0.000 0.958 75 V HN 0.663 nan 8.190 nan 0.000 0.481 76 V N 2.265 122.201 119.914 0.037 0.000 3.556 76 V HA 0.480 4.594 4.120 -0.011 0.000 0.287 76 V C 0.585 176.709 176.094 0.050 0.000 1.422 76 V CA 0.111 62.438 62.300 0.046 0.000 1.038 76 V CB -0.065 31.795 31.823 0.063 0.000 0.850 76 V HN 0.757 nan 8.190 nan 0.000 0.437 77 R N 0.302 120.842 120.500 0.066 0.000 2.626 77 R HA 0.601 4.935 4.340 -0.011 0.000 0.274 77 R C -1.137 175.217 176.300 0.090 0.000 1.031 77 R CA -0.852 55.293 56.100 0.075 0.000 0.898 77 R CB 2.240 32.598 30.300 0.096 0.000 1.222 77 R HN 0.340 nan 8.270 nan 0.000 0.455 78 L N 2.312 123.580 121.223 0.074 0.000 2.476 78 L HA 0.273 4.606 4.340 -0.011 0.000 0.264 78 L C 0.720 177.677 176.870 0.145 0.000 1.224 78 L CA -0.258 54.623 54.840 0.068 0.000 0.821 78 L CB 0.561 42.649 42.059 0.048 0.000 1.101 78 L HN 0.748 nan 8.230 nan 0.000 0.488 79 A N 1.776 124.636 122.820 0.068 0.000 2.546 79 A HA 0.272 4.586 4.320 -0.011 0.000 0.243 79 A C -0.697 176.979 177.584 0.154 0.000 1.063 79 A CA 0.264 52.327 52.037 0.043 0.000 0.757 79 A CB -0.406 18.569 19.000 -0.042 0.000 0.991 79 A HN 0.585 nan 8.150 nan 0.000 0.503 80 Y N -0.737 119.559 120.300 -0.006 0.000 2.669 80 Y HA 0.650 5.194 4.550 -0.011 0.000 0.335 80 Y C -0.748 175.158 175.900 0.010 0.000 1.116 80 Y CA -2.184 55.923 58.100 0.013 0.000 1.081 80 Y CB 0.332 38.813 38.460 0.035 0.000 1.297 80 Y HN 0.482 nan 8.280 nan 0.000 0.484 81 D N 1.510 121.995 120.400 0.141 0.000 2.458 81 D HA 0.057 4.691 4.640 -0.011 0.000 0.243 81 D C -0.793 175.446 176.300 -0.101 0.000 1.146 81 D CA 0.589 54.617 54.000 0.046 0.000 0.877 81 D CB 0.415 41.297 40.800 0.137 0.000 1.176 81 D HN 0.542 nan 8.370 nan 0.000 0.461 82 D N 2.570 122.872 120.400 -0.164 0.000 2.435 82 D HA -0.029 4.604 4.640 -0.011 0.000 0.230 82 D C 0.797 176.976 176.300 -0.201 0.000 1.215 82 D CA -0.550 53.245 54.000 -0.343 0.000 0.947 82 D CB -0.180 40.472 40.800 -0.246 0.000 1.048 82 D HN 0.278 nan 8.370 nan 0.000 0.512 83 F N 1.445 121.428 119.950 0.056 0.000 2.494 83 F HA -0.062 4.460 4.527 -0.009 0.000 0.298 83 F C 2.076 177.930 175.800 0.090 0.000 1.106 83 F CA 0.844 58.897 58.000 0.089 0.000 1.452 83 F CB -1.671 37.389 39.000 0.100 0.000 1.085 83 F HN 0.252 nan 8.300 nan 0.000 0.569 84 T N -1.890 112.697 114.554 0.055 0.000 2.929 84 T HA -0.000 4.343 4.350 -0.011 0.000 0.271 84 T C 2.032 176.841 174.700 0.183 0.000 1.085 84 T CA 0.822 63.019 62.100 0.163 0.000 1.125 84 T CB -0.825 68.081 68.868 0.063 0.000 0.874 84 T HN 0.404 nan 8.240 nan 0.000 0.494 85 A N 1.494 124.395 122.820 0.135 0.000 2.019 85 A HA 0.222 4.536 4.320 -0.011 0.000 0.219 85 A C 2.228 179.968 177.584 0.260 0.000 1.164 85 A CA 1.033 53.164 52.037 0.156 0.000 0.644 85 A CB -0.670 18.475 19.000 0.243 0.000 0.805 85 A HN 0.621 nan 8.150 nan 0.000 0.449 86 L N -0.597 120.815 121.223 0.314 0.000 2.607 86 L HA 0.120 4.454 4.340 -0.011 0.000 0.228 86 L C 0.219 177.303 176.870 0.355 0.000 1.123 86 L CA -0.182 54.882 54.840 0.372 0.000 0.890 86 L CB -0.066 42.148 42.059 0.259 0.000 1.103 86 L HN 0.170 nan 8.230 nan 0.000 0.468 87 D N 1.233 121.822 120.400 0.315 0.000 2.365 87 D HA 0.040 4.674 4.640 -0.011 0.000 0.237 87 D C 0.986 177.263 176.300 -0.038 0.000 1.190 87 D CA 0.094 54.175 54.000 0.135 0.000 0.867 87 D CB 0.996 41.881 40.800 0.143 0.000 1.050 87 D HN -0.045 nan 8.370 nan 0.000 0.491 88 K N 1.472 121.666 120.400 -0.344 0.000 2.360 88 K HA -0.090 4.224 4.320 -0.011 0.000 0.201 88 K C 1.526 177.860 176.600 -0.443 0.000 1.046 88 K CA 1.201 56.995 56.287 -0.822 0.000 0.945 88 K CB 0.083 32.189 32.500 -0.658 0.000 0.750 88 K HN 0.531 nan 8.250 nan 0.000 0.464 89 T N -2.612 111.810 114.554 -0.219 0.000 3.100 89 T HA 0.034 4.378 4.350 -0.011 0.000 0.253 89 T C 0.901 175.532 174.700 -0.116 0.000 1.118 89 T CA -0.227 61.787 62.100 -0.142 0.000 1.058 89 T CB 0.289 69.099 68.868 -0.096 0.000 0.953 89 T HN -0.101 nan 8.240 nan 0.000 0.515 90 S N 0.835 116.481 115.700 -0.090 0.000 2.537 90 S HA 0.209 4.673 4.470 -0.011 0.000 0.275 90 S C 1.175 175.680 174.600 -0.159 0.000 1.272 90 S CA -0.569 57.561 58.200 -0.117 0.000 1.050 90 S CB 1.197 64.387 63.200 -0.015 0.000 0.961 90 S HN 0.526 nan 8.310 nan 0.000 0.496 91 E N 2.903 122.883 120.200 -0.368 0.000 2.187 91 E HA -0.212 4.131 4.350 -0.011 0.000 0.199 91 E C 0.033 176.415 176.600 -0.363 0.000 1.004 91 E CA 1.595 57.728 56.400 -0.446 0.000 0.813 91 E CB -0.087 29.155 29.700 -0.765 0.000 0.736 91 E HN 0.894 nan 8.360 nan 0.000 0.468 92 Y N -0.806 119.456 120.300 -0.063 0.000 2.470 92 Y HA 0.153 4.698 4.550 -0.009 0.000 0.284 92 Y C 0.136 176.000 175.900 -0.060 0.000 1.188 92 Y CA -0.776 57.240 58.100 -0.140 0.000 1.269 92 Y CB -0.663 37.660 38.460 -0.229 0.000 1.094 92 Y HN -0.019 nan 8.280 nan 0.000 0.518 93 F N 2.611 122.542 119.950 -0.031 0.000 2.607 93 F HA 0.136 4.657 4.527 -0.010 0.000 0.374 93 F C 0.143 175.954 175.800 0.019 0.000 1.104 93 F CA -0.399 57.602 58.000 0.002 0.000 1.296 93 F CB 0.460 39.454 39.000 -0.010 0.000 1.085 93 F HN 0.028 nan 8.300 nan 0.000 0.584 94 D N 8.154 128.145 120.400 -0.683 0.000 2.462 94 D HA 0.352 4.985 4.640 -0.011 0.000 0.245 94 D C -2.101 173.631 176.300 -0.947 0.000 1.122 94 D CA -2.450 51.226 54.000 -0.540 0.000 0.864 94 D CB 1.727 42.518 40.800 -0.015 0.000 1.098 94 D HN 0.172 nan 8.370 nan 0.000 0.541 95 P HA -0.145 nan 4.420 nan 0.000 0.222 95 P C 0.634 177.814 177.300 -0.200 0.000 1.142 95 P CA 1.244 64.035 63.100 -0.514 0.000 0.788 95 P CB 0.122 31.742 31.700 -0.133 0.000 0.767 96 K N -2.300 118.004 120.400 -0.159 0.000 2.413 96 K HA 0.445 4.759 4.320 -0.011 0.000 0.204 96 K C 0.376 176.955 176.600 -0.035 0.000 1.041 96 K CA -0.304 55.951 56.287 -0.054 0.000 1.082 96 K CB 0.591 33.078 32.500 -0.022 0.000 0.871 96 K HN -0.134 nan 8.250 nan 0.000 0.535 97 A N 1.245 124.038 122.820 -0.046 0.000 2.302 97 A HA 0.514 4.827 4.320 -0.011 0.000 0.285 97 A C -0.411 177.192 177.584 0.031 0.000 1.105 97 A CA -0.207 51.833 52.037 0.005 0.000 0.816 97 A CB 0.684 19.725 19.000 0.067 0.000 1.067 97 A HN 0.288 nan 8.150 nan 0.000 0.489 98 T N 0.806 115.382 114.554 0.036 0.000 2.916 98 T HA 0.347 4.691 4.350 -0.011 0.000 0.292 98 T C 1.379 176.117 174.700 0.064 0.000 1.055 98 T CA -0.328 61.802 62.100 0.050 0.000 1.009 98 T CB 1.774 70.659 68.868 0.028 0.000 1.118 98 T HN 0.776 nan 8.240 nan 0.000 0.497 99 K N 1.319 121.762 120.400 0.071 0.000 2.089 99 K HA -0.236 4.078 4.320 -0.011 0.000 0.210 99 K C 1.118 177.752 176.600 0.056 0.000 1.048 99 K CA 2.043 58.374 56.287 0.072 0.000 0.926 99 K CB -0.159 32.379 32.500 0.062 0.000 0.714 99 K HN 0.680 nan 8.250 nan 0.000 0.448 100 E N 0.508 120.730 120.200 0.038 0.000 2.340 100 E HA 0.040 4.384 4.350 -0.011 0.000 0.194 100 E C 0.364 176.970 176.600 0.009 0.000 0.996 100 E CA 0.268 56.682 56.400 0.024 0.000 0.869 100 E CB 0.392 30.102 29.700 0.017 0.000 0.835 100 E HN 0.176 nan 8.360 nan 0.000 0.493 101 K N 1.698 122.100 120.400 0.004 0.000 2.753 101 K HA 0.152 4.466 4.320 -0.011 0.000 0.185 101 K C -1.191 175.390 176.600 -0.032 0.000 1.071 101 K CA -0.302 55.971 56.287 -0.023 0.000 0.999 101 K CB 0.395 32.876 32.500 -0.032 0.000 1.244 101 K HN -0.133 nan 8.250 nan 0.000 0.594 102 N N 3.314 121.999 118.700 -0.026 0.000 2.469 102 N HA 0.229 4.963 4.740 -0.011 0.000 0.253 102 N C -1.890 173.545 175.510 -0.125 0.000 0.970 102 N CA -2.236 50.796 53.050 -0.029 0.000 0.940 102 N CB 1.625 40.142 38.487 0.049 0.000 1.128 102 N HN 0.252 nan 8.380 nan 0.000 0.503 103 P HA 0.030 nan 4.420 nan 0.000 0.229 103 P C -0.308 176.721 177.300 -0.451 0.000 1.160 103 P CA 0.582 63.403 63.100 -0.466 0.000 0.777 103 P CB 0.092 31.365 31.700 -0.712 0.000 0.814 104 W N 1.521 122.804 121.300 -0.029 0.000 2.315 104 W HA 0.332 4.985 4.660 -0.012 0.000 0.316 104 W C 0.700 177.145 176.519 -0.123 0.000 1.211 104 W CA -0.646 56.647 57.345 -0.086 0.000 1.201 104 W CB 0.778 30.163 29.460 -0.125 0.000 1.184 104 W HN -0.321 nan 8.180 nan 0.000 0.544 105 K N 4.355 124.821 120.400 0.111 0.000 2.435 105 K HA 0.691 5.005 4.320 -0.011 0.000 0.251 105 K C -0.493 176.015 176.600 -0.153 0.000 0.954 105 K CA -1.150 55.103 56.287 -0.057 0.000 0.820 105 K CB 2.159 34.635 32.500 -0.041 0.000 1.292 105 K HN 0.729 nan 8.250 nan 0.000 0.436 106 M N -1.094 118.310 119.600 -0.328 0.000 2.465 106 M HA 0.458 4.932 4.480 -0.011 0.000 0.284 106 M C -0.446 175.634 176.300 -0.366 0.000 1.212 106 M CA -1.155 53.940 55.300 -0.341 0.000 0.910 106 M CB 1.766 34.105 32.600 -0.435 0.000 1.725 106 M HN 0.239 nan 8.290 nan 0.000 0.477 107 V N -1.296 118.524 119.914 -0.157 0.000 3.134 107 V HA 0.647 4.761 4.120 -0.011 0.000 0.313 107 V C -0.681 175.463 176.094 0.083 0.000 1.069 107 V CA -0.290 61.995 62.300 -0.024 0.000 1.048 107 V CB 1.386 33.163 31.823 -0.077 0.000 1.119 107 V HN 0.865 nan 8.190 nan 0.000 0.461 108 D N 1.046 121.558 120.400 0.187 0.000 2.163 108 D HA 0.658 5.292 4.640 -0.011 0.000 0.248 108 D C -0.174 176.204 176.300 0.129 0.000 1.035 108 D CA 0.038 54.157 54.000 0.198 0.000 0.872 108 D CB 1.807 42.740 40.800 0.221 0.000 1.183 108 D HN 0.913 nan 8.370 nan 0.000 0.445 109 V N -1.201 118.813 119.914 0.166 0.000 3.001 109 V HA 0.745 4.858 4.120 -0.011 0.000 0.314 109 V C -0.684 175.525 176.094 0.191 0.000 1.099 109 V CA -1.106 61.273 62.300 0.131 0.000 0.989 109 V CB 2.042 33.915 31.823 0.082 0.000 1.040 109 V HN 0.548 nan 8.190 nan 0.000 0.434 110 K N 2.166 122.661 120.400 0.158 0.000 2.259 110 K HA 0.637 4.951 4.320 -0.011 0.000 0.252 110 K C -0.843 175.882 176.600 0.208 0.000 0.936 110 K CA -0.622 55.778 56.287 0.189 0.000 0.810 110 K CB 2.096 34.680 32.500 0.139 0.000 1.143 110 K HN 0.695 nan 8.250 nan 0.000 0.427 111 F N 3.354 123.370 119.950 0.109 0.000 2.563 111 F HA 0.071 4.593 4.527 -0.009 0.000 0.363 111 F C 0.212 176.046 175.800 0.057 0.000 1.123 111 F CA 0.325 58.367 58.000 0.070 0.000 1.307 111 F CB 0.929 39.951 39.000 0.036 0.000 1.115 111 F HN 0.386 nan 8.300 nan 0.000 0.592 112 V N 3.755 123.103 119.914 -0.943 0.000 3.103 112 V HA 0.498 4.612 4.120 -0.011 0.000 0.229 112 V C 0.198 175.741 176.094 -0.919 0.000 1.304 112 V CA 0.501 62.415 62.300 -0.644 0.000 1.298 112 V CB 0.139 31.811 31.823 -0.252 0.000 1.093 112 V HN 0.967 nan 8.190 nan 0.000 0.489 113 A N 0.203 122.349 122.820 -1.124 0.000 2.547 113 A HA 0.805 5.119 4.320 -0.011 0.000 0.297 113 A C -1.274 176.112 177.584 -0.331 0.000 1.056 113 A CA -0.497 51.229 52.037 -0.518 0.000 0.688 113 A CB 2.044 21.017 19.000 -0.044 0.000 1.282 113 A HN 0.034 nan 8.150 nan 0.000 0.400 114 R N 2.052 122.648 120.500 0.161 0.000 2.360 114 R HA 0.357 4.691 4.340 -0.011 0.000 0.318 114 R C -1.698 174.766 176.300 0.273 0.000 0.950 114 R CA -0.566 55.648 56.100 0.189 0.000 0.837 114 R CB 0.381 30.858 30.300 0.295 0.000 1.165 114 R HN 0.713 nan 8.270 nan 0.000 0.458 115 W N 2.818 124.117 121.300 -0.003 0.000 2.251 115 W HA 0.195 4.847 4.660 -0.013 0.000 0.329 115 W C 1.086 177.602 176.519 -0.005 0.000 1.234 115 W CA -0.845 56.492 57.345 -0.013 0.000 1.228 115 W CB 0.519 29.960 29.460 -0.030 0.000 1.135 115 W HN 0.544 nan 8.180 nan 0.000 0.576 116 D N 0.549 121.073 120.400 0.207 0.000 2.149 116 D HA -0.106 4.528 4.640 -0.011 0.000 0.198 116 D C 0.949 177.311 176.300 0.103 0.000 0.990 116 D CA 1.633 55.700 54.000 0.113 0.000 0.839 116 D CB 0.034 40.867 40.800 0.054 0.000 0.948 116 D HN 0.265 nan 8.370 nan 0.000 0.460 117 T N -3.171 111.456 114.554 0.121 0.000 2.903 117 T HA 0.519 4.863 4.350 -0.011 0.000 0.299 117 T C -0.207 174.586 174.700 0.155 0.000 1.093 117 T CA -1.034 61.130 62.100 0.106 0.000 1.002 117 T CB 2.066 70.975 68.868 0.070 0.000 1.127 117 T HN -0.232 nan 8.240 nan 0.000 0.488 118 V N 2.405 122.393 119.914 0.123 0.000 2.763 118 V HA 0.172 4.286 4.120 -0.011 0.000 0.306 118 V C 0.500 176.692 176.094 0.164 0.000 1.059 118 V CA -0.474 61.900 62.300 0.123 0.000 1.138 118 V CB 0.581 32.438 31.823 0.056 0.000 0.940 118 V HN 0.845 nan 8.190 nan 0.000 0.489 119 L N 6.572 127.940 121.223 0.242 0.000 2.295 119 L HA 0.354 4.688 4.340 -0.011 0.000 0.288 119 L C 0.799 177.780 176.870 0.186 0.000 1.079 119 L CA 0.373 55.349 54.840 0.227 0.000 0.830 119 L CB 0.628 42.895 42.059 0.347 0.000 1.200 119 L HN 0.928 nan 8.230 nan 0.000 0.438 120 T N 1.420 116.072 114.554 0.162 0.000 2.860 120 T HA 0.117 4.461 4.350 -0.011 0.000 0.299 120 T C 1.242 176.072 174.700 0.218 0.000 1.045 120 T CA -0.339 61.859 62.100 0.163 0.000 1.071 120 T CB 0.763 69.731 68.868 0.166 0.000 0.985 120 T HN 0.618 nan 8.240 nan 0.000 0.537 121 L N 0.712 122.078 121.223 0.238 0.000 2.042 121 L HA -0.063 4.271 4.340 -0.011 0.000 0.210 121 L C 2.589 179.610 176.870 0.251 0.000 1.076 121 L CA 2.278 57.309 54.840 0.318 0.000 0.749 121 L CB -1.131 41.141 42.059 0.355 0.000 0.893 121 L HN 1.005 nan 8.230 nan 0.000 0.432 122 H N -0.662 118.485 119.070 0.128 0.000 2.319 122 H HA -0.172 4.378 4.556 -0.009 0.000 0.297 122 H C 2.016 177.387 175.328 0.073 0.000 1.097 122 H CA 2.171 58.264 56.048 0.074 0.000 1.285 122 H CB 0.078 29.874 29.762 0.057 0.000 1.368 122 H HN 0.364 nan 8.280 nan 0.000 0.495 123 E N 0.408 120.664 120.200 0.093 0.000 2.150 123 E HA -0.101 4.243 4.350 -0.011 0.000 0.193 123 E C 2.579 179.211 176.600 0.055 0.000 0.985 123 E CA 0.798 57.219 56.400 0.036 0.000 0.814 123 E CB -0.233 29.544 29.700 0.128 0.000 0.752 123 E HN 0.556 nan 8.360 nan 0.000 0.466 124 L N 0.528 121.845 121.223 0.156 0.000 2.093 124 L HA -0.128 4.206 4.340 -0.011 0.000 0.208 124 L C 2.148 179.133 176.870 0.192 0.000 1.085 124 L CA 1.097 56.097 54.840 0.266 0.000 0.755 124 L CB -0.233 42.081 42.059 0.424 0.000 0.904 124 L HN -0.024 nan 8.230 nan 0.000 0.435 125 K N -0.638 119.741 120.400 -0.036 0.000 2.525 125 K HA 0.061 4.375 4.320 -0.011 0.000 0.192 125 K C 0.861 177.290 176.600 -0.285 0.000 1.029 125 K CA 0.213 56.272 56.287 -0.381 0.000 1.029 125 K CB 0.206 32.431 32.500 -0.459 0.000 0.814 125 K HN 0.113 nan 8.250 nan 0.000 0.503 126 S N 0.927 116.507 115.700 -0.200 0.000 2.624 126 S HA 0.229 4.693 4.470 -0.011 0.000 0.246 126 S C -0.429 174.121 174.600 -0.084 0.000 1.072 126 S CA -0.465 57.628 58.200 -0.177 0.000 1.045 126 S CB 0.304 63.352 63.200 -0.254 0.000 0.851 126 S HN 0.108 nan 8.310 nan 0.000 0.480 127 R N 0.911 121.365 120.500 -0.076 0.000 2.575 127 R HA 0.387 4.721 4.340 -0.011 0.000 0.293 127 R C 0.550 176.751 176.300 -0.164 0.000 0.983 127 R CA -0.768 55.268 56.100 -0.107 0.000 0.887 127 R CB 1.154 31.390 30.300 -0.107 0.000 1.184 127 R HN 0.021 nan 8.270 nan 0.000 0.445 128 R N 1.969 122.360 120.500 -0.181 0.000 2.096 128 R HA -0.119 4.215 4.340 -0.011 0.000 0.235 128 R C 0.720 176.905 176.300 -0.192 0.000 1.127 128 R CA 1.862 57.871 56.100 -0.152 0.000 0.968 128 R CB 0.041 30.265 30.300 -0.126 0.000 0.861 128 R HN 0.605 nan 8.270 nan 0.000 0.440 129 E N -0.389 119.590 120.200 -0.369 0.000 2.333 129 E HA -0.063 4.280 4.350 -0.011 0.000 0.198 129 E C 1.076 177.541 176.600 -0.225 0.000 1.007 129 E CA 0.994 57.157 56.400 -0.394 0.000 0.845 129 E CB 0.054 29.237 29.700 -0.861 0.000 0.766 129 E HN 0.358 nan 8.360 nan 0.000 0.507 130 L N -0.244 120.892 121.223 -0.146 0.000 2.693 130 L HA 0.149 4.483 4.340 -0.011 0.000 0.235 130 L C 1.723 178.700 176.870 0.179 0.000 1.127 130 L CA -0.142 54.721 54.840 0.038 0.000 0.914 130 L CB 0.215 42.355 42.059 0.135 0.000 1.193 130 L HN 0.021 nan 8.230 nan 0.000 0.502 131 Q N 1.760 121.608 119.800 0.081 0.000 2.197 131 Q HA -0.203 4.131 4.340 -0.011 0.000 0.207 131 Q C 1.508 177.607 176.000 0.166 0.000 0.984 131 Q CA 1.744 57.606 55.803 0.098 0.000 0.869 131 Q CB 0.030 28.769 28.738 0.001 0.000 0.906 131 Q HN 0.394 nan 8.270 nan 0.000 0.426 132 K N -0.932 119.527 120.400 0.098 0.000 2.374 132 K HA 0.194 4.508 4.320 -0.011 0.000 0.196 132 K C -0.074 176.538 176.600 0.020 0.000 1.023 132 K CA -0.242 56.080 56.287 0.058 0.000 1.103 132 K CB 0.224 32.729 32.500 0.009 0.000 0.848 132 K HN 0.206 nan 8.250 nan 0.000 0.528 133 M N 0.964 120.555 119.600 -0.015 0.000 2.251 133 M HA -0.023 4.450 4.480 -0.011 0.000 0.343 133 M C 1.474 177.635 176.300 -0.232 0.000 1.245 133 M CA -0.026 55.141 55.300 -0.221 0.000 1.061 133 M CB 0.673 32.959 32.600 -0.524 0.000 1.723 133 M HN 0.200 nan 8.290 nan 0.000 0.449 134 A N 3.372 126.079 122.820 -0.189 0.000 1.978 134 A HA -0.151 4.162 4.320 -0.011 0.000 0.220 134 A C 1.912 179.376 177.584 -0.201 0.000 1.170 134 A CA 1.403 53.358 52.037 -0.138 0.000 0.636 134 A CB -0.568 18.374 19.000 -0.097 0.000 0.810 134 A HN 0.865 nan 8.150 nan 0.000 0.448 135 L N -1.339 119.651 121.223 -0.388 0.000 2.089 135 L HA -0.200 4.134 4.340 -0.011 0.000 0.213 135 L C 1.990 178.688 176.870 -0.286 0.000 1.079 135 L CA 2.121 56.677 54.840 -0.472 0.000 0.758 135 L CB -0.640 40.959 42.059 -0.767 0.000 0.891 135 L HN 0.402 nan 8.230 nan 0.000 0.433 136 F N -1.587 118.343 119.950 -0.035 0.000 2.387 136 F HA 0.034 4.553 4.527 -0.013 0.000 0.294 136 F C 2.384 178.178 175.800 -0.010 0.000 1.093 136 F CA 1.078 59.069 58.000 -0.016 0.000 1.420 136 F CB -1.620 37.373 39.000 -0.011 0.000 1.086 136 F HN -0.019 nan 8.300 nan 0.000 0.531 137 T N -0.487 114.140 114.554 0.121 0.000 2.698 137 T HA -0.080 4.263 4.350 -0.011 0.000 0.260 137 T C 0.829 175.555 174.700 0.044 0.000 1.044 137 T CA 0.912 63.054 62.100 0.070 0.000 1.149 137 T CB -0.252 68.636 68.868 0.034 0.000 0.864 137 T HN 0.121 nan 8.240 nan 0.000 0.419 138 Q N 1.242 121.051 119.800 0.016 0.000 2.425 138 Q HA 0.422 4.756 4.340 -0.011 0.000 0.254 138 Q C 0.233 176.234 176.000 0.002 0.000 1.032 138 Q CA -0.281 55.527 55.803 0.009 0.000 0.798 138 Q CB 1.622 30.359 28.738 -0.001 0.000 1.210 138 Q HN 0.248 nan 8.270 nan 0.000 0.491 139 R N 0.889 121.400 120.500 0.018 0.000 2.100 139 R HA -0.077 4.257 4.340 -0.011 0.000 0.220 139 R C 1.544 177.852 176.300 0.012 0.000 1.091 139 R CA 1.075 57.187 56.100 0.020 0.000 0.986 139 R CB 0.087 30.410 30.300 0.037 0.000 0.888 139 R HN 0.429 nan 8.270 nan 0.000 0.444 140 R N 0.167 120.675 120.500 0.013 0.000 2.313 140 R HA 0.101 4.434 4.340 -0.011 0.000 0.199 140 R C -0.063 176.235 176.300 -0.003 0.000 0.958 140 R CA 0.236 56.339 56.100 0.006 0.000 1.047 140 R CB -0.218 30.088 30.300 0.009 0.000 0.955 140 R HN -0.018 nan 8.270 nan 0.000 0.481 141 L N 2.231 123.452 121.223 -0.003 0.000 2.334 141 L HA 0.171 4.505 4.340 -0.011 0.000 0.286 141 L C 0.585 177.446 176.870 -0.016 0.000 1.108 141 L CA -0.013 54.825 54.840 -0.003 0.000 0.875 141 L CB 0.915 42.975 42.059 0.001 0.000 1.246 141 L HN 0.283 nan 8.230 nan 0.000 0.439 142 S N 2.385 118.078 115.700 -0.011 0.000 2.558 142 S HA 0.177 4.641 4.470 -0.011 0.000 0.217 142 S C 0.432 175.040 174.600 0.013 0.000 0.975 142 S CA -0.252 57.950 58.200 0.002 0.000 0.912 142 S CB 0.048 63.249 63.200 0.001 0.000 0.776 142 S HN 0.274 nan 8.310 nan 0.000 0.526 143 V N 2.343 122.255 119.914 -0.003 0.000 2.447 143 V HA 0.433 4.547 4.120 -0.011 0.000 0.292 143 V C -1.014 175.111 176.094 0.052 0.000 1.021 143 V CA -0.606 61.679 62.300 -0.025 0.000 0.850 143 V CB 1.355 33.120 31.823 -0.096 0.000 1.005 143 V HN 0.390 nan 8.190 nan 0.000 0.426 144 Q N 6.346 126.218 119.800 0.119 0.000 2.365 144 Q HA 0.527 4.861 4.340 -0.011 0.000 0.269 144 Q C -2.773 173.403 176.000 0.293 0.000 1.061 144 Q CA -2.144 53.749 55.803 0.151 0.000 0.816 144 Q CB 3.158 31.899 28.738 0.004 0.000 1.325 144 Q HN 0.410 nan 8.270 nan 0.000 0.446 145 P HA 0.101 nan 4.420 nan 0.000 0.275 145 P C -0.801 176.402 177.300 -0.162 0.000 1.227 145 P CA -0.170 62.812 63.100 -0.197 0.000 0.781 145 P CB 0.998 32.532 31.700 -0.276 0.000 0.906 146 V N 2.651 122.429 119.914 -0.226 0.000 2.495 146 V HA 0.269 4.383 4.120 -0.011 0.000 0.298 146 V C 0.891 176.913 176.094 -0.120 0.000 1.031 146 V CA -0.499 61.734 62.300 -0.112 0.000 0.871 146 V CB 1.605 33.433 31.823 0.008 0.000 0.988 146 V HN 0.740 nan 8.190 nan 0.000 0.432 147 S N 3.844 119.484 115.700 -0.099 0.000 2.600 147 S HA 0.463 4.927 4.470 -0.011 0.000 0.265 147 S C 1.421 175.903 174.600 -0.198 0.000 1.325 147 S CA 0.160 58.302 58.200 -0.097 0.000 1.002 147 S CB 1.433 64.589 63.200 -0.074 0.000 0.921 147 S HN 1.151 nan 8.310 nan 0.000 0.554 148 A N 1.798 124.481 122.820 -0.229 0.000 1.908 148 A HA -0.077 4.237 4.320 -0.011 0.000 0.218 148 A C 2.442 179.856 177.584 -0.282 0.000 1.181 148 A CA 2.092 53.817 52.037 -0.520 0.000 0.627 148 A CB -1.681 17.206 19.000 -0.189 0.000 0.818 148 A HN 1.264 nan 8.150 nan 0.000 0.445 149 S N -0.273 115.358 115.700 -0.115 0.000 2.387 149 S HA -0.137 4.327 4.470 -0.011 0.000 0.226 149 S C 1.689 176.298 174.600 0.015 0.000 1.026 149 S CA 1.198 59.380 58.200 -0.030 0.000 0.972 149 S CB -0.399 62.795 63.200 -0.010 0.000 0.814 149 S HN 0.668 nan 8.310 nan 0.000 0.477 150 E N 0.458 120.651 120.200 -0.012 0.000 2.031 150 E HA -0.150 4.194 4.350 -0.011 0.000 0.193 150 E C 1.859 178.506 176.600 0.079 0.000 0.994 150 E CA 1.454 57.873 56.400 0.032 0.000 0.800 150 E CB -0.383 29.313 29.700 -0.006 0.000 0.752 150 E HN 0.637 nan 8.360 nan 0.000 0.447 151 Y N 1.208 121.425 120.300 -0.137 0.000 2.081 151 Y HA -0.341 4.202 4.550 -0.013 0.000 0.280 151 Y C 2.206 178.071 175.900 -0.058 0.000 1.163 151 Y CA 1.858 59.878 58.100 -0.133 0.000 1.135 151 Y CB -0.599 37.620 38.460 -0.401 0.000 0.970 151 Y HN 0.036 nan 8.280 nan 0.000 0.498 152 A N -0.737 122.077 122.820 -0.009 0.000 1.883 152 A HA -0.288 4.026 4.320 -0.011 0.000 0.217 152 A C 2.196 179.740 177.584 -0.066 0.000 1.186 152 A CA 1.916 53.925 52.037 -0.046 0.000 0.624 152 A CB -1.681 17.323 19.000 0.006 0.000 0.822 152 A HN 0.706 nan 8.150 nan 0.000 0.444 153 Y N 0.246 120.501 120.300 -0.076 0.000 2.181 153 Y HA -0.161 4.384 4.550 -0.008 0.000 0.288 153 Y C 2.097 177.962 175.900 -0.059 0.000 1.146 153 Y CA 1.772 59.839 58.100 -0.055 0.000 1.164 153 Y CB -0.169 38.275 38.460 -0.027 0.000 0.982 153 Y HN 0.285 nan 8.280 nan 0.000 0.515 154 I N -1.111 119.508 120.570 0.080 0.000 2.252 154 I HA -0.311 3.852 4.170 -0.011 0.000 0.245 154 I C 1.919 178.001 176.117 -0.057 0.000 1.102 154 I CA 0.938 62.283 61.300 0.076 0.000 1.385 154 I CB -0.389 37.705 38.000 0.157 0.000 1.064 154 I HN 0.186 nan 8.210 nan 0.000 0.414 155 L N 0.573 121.695 121.223 -0.170 0.000 2.093 155 L HA -0.174 4.160 4.340 -0.011 0.000 0.208 155 L C 2.630 179.306 176.870 -0.323 0.000 1.085 155 L CA 1.616 56.309 54.840 -0.245 0.000 0.755 155 L CB -0.834 41.061 42.059 -0.274 0.000 0.904 155 L HN 0.194 nan 8.230 nan 0.000 0.435 156 R N -0.254 120.059 120.500 -0.312 0.000 2.083 156 R HA -0.202 4.132 4.340 -0.011 0.000 0.237 156 R C 2.218 178.299 176.300 -0.366 0.000 1.137 156 R CA 1.839 57.726 56.100 -0.354 0.000 0.951 156 R CB -0.328 29.697 30.300 -0.459 0.000 0.851 156 R HN 0.272 nan 8.270 nan 0.000 0.434 157 M N 0.855 120.239 119.600 -0.361 0.000 2.108 157 M HA -0.183 4.290 4.480 -0.011 0.000 0.261 157 M C 2.091 178.212 176.300 -0.299 0.000 1.066 157 M CA 2.052 57.199 55.300 -0.255 0.000 1.107 157 M CB -0.480 32.058 32.600 -0.103 0.000 1.356 157 M HN 0.263 nan 8.290 nan 0.000 0.406 158 N N 0.557 118.957 118.700 -0.500 0.000 2.120 158 N HA -0.183 4.551 4.740 -0.011 0.000 0.188 158 N C 1.381 176.571 175.510 -0.534 0.000 1.024 158 N CA 1.684 54.269 53.050 -0.775 0.000 0.852 158 N CB -0.013 37.370 38.487 -1.840 0.000 1.003 158 N HN 0.406 nan 8.380 nan 0.000 0.424 159 E N -0.037 119.901 120.200 -0.436 0.000 2.077 159 E HA -0.175 4.168 4.350 -0.011 0.000 0.193 159 E C 1.796 178.264 176.600 -0.219 0.000 0.989 159 E CA 1.115 57.337 56.400 -0.296 0.000 0.800 159 E CB -0.184 29.372 29.700 -0.241 0.000 0.746 159 E HN 0.583 nan 8.360 nan 0.000 0.452 160 E N 1.062 121.136 120.200 -0.209 0.000 2.077 160 E HA -0.251 4.093 4.350 -0.011 0.000 0.193 160 E C 2.305 178.831 176.600 -0.123 0.000 0.989 160 E CA 1.378 57.690 56.400 -0.147 0.000 0.800 160 E CB -0.154 29.463 29.700 -0.138 0.000 0.746 160 E HN 0.345 nan 8.360 nan 0.000 0.452 161 Q N 0.688 120.403 119.800 -0.142 0.000 2.167 161 Q HA -0.175 4.158 4.340 -0.011 0.000 0.202 161 Q C 1.741 177.681 176.000 -0.100 0.000 0.970 161 Q CA 1.016 56.756 55.803 -0.104 0.000 0.855 161 Q CB 0.055 28.734 28.738 -0.099 0.000 0.911 161 Q HN 0.127 nan 8.270 nan 0.000 0.438 162 Q N 0.363 120.078 119.800 -0.141 0.000 2.482 162 Q HA 0.132 4.465 4.340 -0.011 0.000 0.209 162 Q C 0.220 176.170 176.000 -0.085 0.000 0.961 162 Q CA 0.484 56.218 55.803 -0.116 0.000 0.945 162 Q CB 0.328 28.970 28.738 -0.159 0.000 1.012 162 Q HN 0.389 nan 8.270 nan 0.000 0.515 163 R N 0.000 120.451 120.500 -0.082 0.000 2.786 163 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 163 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 163 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 163 R HN 0.000 nan 8.270 nan 0.000 0.535