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 2p39_1_A DATA FIRST_RESID 29 DATA SEQUENCE SPLLGSSWGG LIHLYTATAR NSYHLQIHKN GHVDGAPHQT IYSALMIRSE DATA SEQUENCE DAGFVVITGV MSRRYLcMDF RGNIFGSHYF DPENcRFQHQ TLENGYDVYH DATA SEQUENCE SPQYHFLVSL GRAKRAFLPG MNPPPYSQFL SRRNEIPLIH FN 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.619 174.600 0.032 0.000 1.055 29 S CA 0.000 58.220 58.200 0.034 0.000 1.107 29 S CB 0.000 63.236 63.200 0.060 0.000 0.593 30 P HA 0.189 nan 4.420 nan 0.000 0.261 30 P C -0.682 176.639 177.300 0.035 0.000 1.203 30 P CA -0.015 63.095 63.100 0.017 0.000 0.767 30 P CB 0.448 32.154 31.700 0.009 0.000 0.785 31 L N 3.273 124.522 121.223 0.043 0.000 2.334 31 L HA 0.446 4.665 4.340 -0.201 0.000 0.272 31 L C 0.853 177.768 176.870 0.077 0.000 1.020 31 L CA -1.297 53.591 54.840 0.079 0.000 0.812 31 L CB 1.231 43.368 42.059 0.131 0.000 1.264 31 L HN 0.241 nan 8.230 nan 0.000 0.439 32 L N 0.427 121.714 121.223 0.107 0.000 2.454 32 L HA 0.351 4.571 4.340 -0.201 0.000 0.256 32 L C 1.558 178.554 176.870 0.210 0.000 1.136 32 L CA -0.115 54.790 54.840 0.108 0.000 0.804 32 L CB 0.929 43.038 42.059 0.083 0.000 1.181 32 L HN 0.776 nan 8.230 nan 0.000 0.469 33 G N -0.534 108.381 108.800 0.193 0.000 2.470 33 G HA2 -0.168 3.671 3.960 -0.201 0.000 0.220 33 G HA3 -0.168 3.671 3.960 -0.201 0.000 0.220 33 G C 1.036 176.149 174.900 0.356 0.000 1.121 33 G CA 0.503 45.809 45.100 0.342 0.000 0.766 33 G HN 0.564 nan 8.290 nan 0.000 0.553 34 S N -0.097 115.708 115.700 0.175 0.000 2.622 34 S HA 0.220 4.569 4.470 -0.201 0.000 0.236 34 S C 1.381 175.998 174.600 0.028 0.000 0.956 34 S CA 0.375 58.609 58.200 0.057 0.000 0.971 34 S CB 0.317 63.535 63.200 0.030 0.000 0.782 34 S HN 0.520 nan 8.310 nan 0.000 0.468 35 S N -0.177 115.590 115.700 0.112 0.000 2.993 35 S HA 0.121 4.470 4.470 -0.201 0.000 0.257 35 S C 0.758 175.446 174.600 0.146 0.000 0.997 35 S CA -0.820 57.428 58.200 0.080 0.000 1.191 35 S CB -0.525 62.729 63.200 0.089 0.000 1.143 35 S HN 0.750 nan 8.310 nan 0.000 0.655 36 W N 1.240 122.533 121.300 -0.012 0.000 3.220 36 W HA 0.526 5.066 4.660 -0.199 0.000 0.328 36 W C 0.911 177.395 176.519 -0.057 0.000 1.205 36 W CA -0.213 57.129 57.345 -0.006 0.000 1.773 36 W CB -1.144 28.323 29.460 0.012 0.000 1.086 36 W HN 0.591 nan 8.180 nan 0.000 0.622 37 G N 1.385 109.914 108.800 -0.452 0.000 2.189 37 G HA2 -0.234 3.605 3.960 -0.201 0.000 0.267 37 G HA3 -0.234 3.605 3.960 -0.201 0.000 0.267 37 G C 1.276 175.741 174.900 -0.726 0.000 0.975 37 G CA 0.975 45.763 45.100 -0.520 0.000 0.644 37 G HN 1.315 nan 8.290 nan 0.000 0.537 38 G N -1.142 106.809 108.800 -1.415 0.000 2.166 38 G HA2 -0.253 3.586 3.960 -0.201 0.000 0.260 38 G HA3 -0.253 3.586 3.960 -0.201 0.000 0.260 38 G C 0.437 175.008 174.900 -0.547 0.000 0.986 38 G CA 0.844 45.147 45.100 -1.329 0.000 0.683 38 G HN 1.418 nan 8.290 nan 0.000 0.527 39 L N 0.515 121.553 121.223 -0.308 0.000 2.350 39 L HA 0.585 4.805 4.340 -0.201 0.000 0.275 39 L C 0.567 177.541 176.870 0.173 0.000 1.099 39 L CA -0.865 53.917 54.840 -0.097 0.000 0.808 39 L CB 0.893 42.828 42.059 -0.207 0.000 1.149 39 L HN -0.052 nan 8.230 nan 0.000 0.442 40 I N 1.663 122.266 120.570 0.055 0.000 2.569 40 I HA 0.361 4.410 4.170 -0.201 0.000 0.296 40 I C -0.180 175.933 176.117 -0.008 0.000 1.028 40 I CA -0.472 60.914 61.300 0.144 0.000 1.082 40 I CB 1.857 39.936 38.000 0.132 0.000 1.264 40 I HN 0.537 nan 8.210 nan 0.000 0.429 41 H N 5.871 125.046 119.070 0.175 0.000 2.481 41 H HA 0.444 4.880 4.556 -0.200 0.000 0.333 41 H C -0.681 174.819 175.328 0.286 0.000 1.066 41 H CA -0.688 55.497 56.048 0.229 0.000 1.209 41 H CB 2.406 32.337 29.762 0.282 0.000 1.445 41 H HN 0.322 nan 8.280 nan 0.000 0.488 42 L N 4.311 125.726 121.223 0.320 0.000 2.278 42 L HA 0.136 4.355 4.340 -0.201 0.000 0.287 42 L C -0.597 176.613 176.870 0.566 0.000 1.072 42 L CA -0.395 54.647 54.840 0.336 0.000 0.819 42 L CB 0.173 42.191 42.059 -0.068 0.000 1.176 42 L HN 0.486 nan 8.230 nan 0.000 0.435 43 Y N 2.222 122.751 120.300 0.382 0.000 2.335 43 Y HA 0.229 4.658 4.550 -0.202 0.000 0.338 43 Y C 0.630 176.584 175.900 0.091 0.000 0.977 43 Y CA -1.292 56.878 58.100 0.117 0.000 1.114 43 Y CB 1.698 40.099 38.460 -0.099 0.000 1.182 43 Y HN 0.581 nan 8.280 nan 0.000 0.463 44 T N 2.927 117.197 114.554 -0.473 0.000 4.104 44 T HA 0.369 4.598 4.350 -0.201 0.000 0.285 44 T C 1.280 175.578 174.700 -0.670 0.000 1.346 44 T CA 0.059 61.793 62.100 -0.610 0.000 1.158 44 T CB 0.047 68.602 68.868 -0.522 0.000 1.290 44 T HN 0.767 nan 8.240 nan 0.000 0.975 45 A N 2.780 125.346 122.820 -0.423 0.000 1.978 45 A HA -0.080 4.119 4.320 -0.201 0.000 0.220 45 A C 2.464 179.891 177.584 -0.262 0.000 1.170 45 A CA 1.757 53.667 52.037 -0.211 0.000 0.636 45 A CB -0.906 18.225 19.000 0.218 0.000 0.810 45 A HN 0.826 nan 8.150 nan 0.000 0.448 46 T N -3.370 110.943 114.554 -0.401 0.000 3.069 46 T HA 0.603 4.832 4.350 -0.201 0.000 0.252 46 T C 0.701 175.236 174.700 -0.275 0.000 1.053 46 T CA 0.389 62.264 62.100 -0.374 0.000 0.964 46 T CB -0.246 68.289 68.868 -0.555 0.000 1.005 46 T HN 0.586 nan 8.240 nan 0.000 0.532 47 A N 1.863 124.514 122.820 -0.282 0.000 2.366 47 A HA 0.512 4.712 4.320 -0.201 0.000 0.249 47 A C 1.591 179.071 177.584 -0.173 0.000 1.084 47 A CA -0.691 51.234 52.037 -0.187 0.000 0.794 47 A CB 0.478 19.367 19.000 -0.185 0.000 1.034 47 A HN 0.196 nan 8.150 nan 0.000 0.491 48 R N 0.563 120.998 120.500 -0.109 0.000 2.081 48 R HA -0.057 4.162 4.340 -0.201 0.000 0.235 48 R C -0.393 175.816 176.300 -0.153 0.000 1.131 48 R CA 1.049 57.089 56.100 -0.101 0.000 0.960 48 R CB -0.444 29.822 30.300 -0.055 0.000 0.856 48 R HN 0.705 nan 8.270 nan 0.000 0.436 49 N N 1.115 119.698 118.700 -0.195 0.000 2.479 49 N HA 0.153 4.772 4.740 -0.201 0.000 0.261 49 N C -1.109 174.022 175.510 -0.632 0.000 0.979 49 N CA -0.043 52.790 53.050 -0.362 0.000 0.930 49 N CB 2.012 40.384 38.487 -0.192 0.000 1.172 49 N HN -0.088 nan 8.380 nan 0.000 0.499 50 S N 2.068 117.321 115.700 -0.746 0.000 2.525 50 S HA 0.580 4.929 4.470 -0.201 0.000 0.278 50 S C -0.736 173.271 174.600 -0.989 0.000 1.234 50 S CA -0.322 57.363 58.200 -0.859 0.000 1.058 50 S CB 0.502 63.200 63.200 -0.837 0.000 0.983 50 S HN 0.390 nan 8.310 nan 0.000 0.495 51 Y N -0.291 119.745 120.300 -0.439 0.000 2.655 51 Y HA 0.397 4.827 4.550 -0.200 0.000 0.336 51 Y C -0.411 175.486 175.900 -0.006 0.000 1.154 51 Y CA -1.324 56.722 58.100 -0.090 0.000 1.055 51 Y CB 1.174 39.643 38.460 0.015 0.000 1.295 51 Y HN 0.583 nan 8.280 nan 0.000 0.465 52 H N 1.060 120.432 119.070 0.504 0.000 2.517 52 H HA 0.346 4.781 4.556 -0.202 0.000 0.317 52 H C -0.606 174.906 175.328 0.307 0.000 1.080 52 H CA -0.685 55.636 56.048 0.455 0.000 1.301 52 H CB 1.178 31.185 29.762 0.407 0.000 1.425 52 H HN 0.494 nan 8.280 nan 0.000 0.471 53 L N 2.997 124.441 121.223 0.368 0.000 2.584 53 L HA 0.026 4.245 4.340 -0.201 0.000 0.272 53 L C -0.162 176.781 176.870 0.122 0.000 1.195 53 L CA 0.297 55.256 54.840 0.199 0.000 0.920 53 L CB 0.127 42.242 42.059 0.094 0.000 1.173 53 L HN 0.660 nan 8.230 nan 0.000 0.489 54 Q N 5.319 125.146 119.800 0.044 0.000 2.331 54 Q HA 0.507 4.726 4.340 -0.201 0.000 0.267 54 Q C -1.254 174.657 176.000 -0.149 0.000 1.006 54 Q CA -0.641 55.130 55.803 -0.053 0.000 0.818 54 Q CB 1.661 30.331 28.738 -0.114 0.000 1.276 54 Q HN 0.695 nan 8.270 nan 0.000 0.450 55 I N 4.655 125.157 120.570 -0.114 0.000 2.359 55 I HA 0.283 4.332 4.170 -0.201 0.000 0.284 55 I C 0.032 176.121 176.117 -0.047 0.000 1.018 55 I CA -0.747 60.514 61.300 -0.065 0.000 1.173 55 I CB 0.613 38.600 38.000 -0.022 0.000 1.326 55 I HN 0.558 nan 8.210 nan 0.000 0.462 56 H N 4.588 123.676 119.070 0.031 0.000 2.603 56 H HA 0.142 4.575 4.556 -0.205 0.000 0.370 56 H C 1.252 176.559 175.328 -0.036 0.000 1.225 56 H CA 0.049 56.034 56.048 -0.105 0.000 1.410 56 H CB 0.857 30.554 29.762 -0.109 0.000 1.495 56 H HN 0.638 nan 8.280 nan 0.000 0.602 57 K N 1.506 121.917 120.400 0.019 0.000 2.152 57 K HA -0.187 4.012 4.320 -0.201 0.000 0.206 57 K C 1.246 177.909 176.600 0.106 0.000 1.048 57 K CA 1.870 58.226 56.287 0.115 0.000 0.933 57 K CB -0.824 31.736 32.500 0.099 0.000 0.721 57 K HN 0.749 nan 8.250 nan 0.000 0.447 58 N N -1.040 117.713 118.700 0.088 0.000 2.383 58 N HA 0.168 4.787 4.740 -0.201 0.000 0.192 58 N C 1.255 176.834 175.510 0.115 0.000 1.141 58 N CA 0.954 54.057 53.050 0.089 0.000 0.851 58 N CB 0.220 38.733 38.487 0.043 0.000 0.976 58 N HN 0.709 nan 8.380 nan 0.000 0.465 59 G N -0.723 108.152 108.800 0.125 0.000 2.199 59 G HA2 -0.320 3.519 3.960 -0.201 0.000 0.254 59 G HA3 -0.320 3.519 3.960 -0.201 0.000 0.254 59 G C -0.188 174.844 174.900 0.219 0.000 0.982 59 G CA 0.300 45.488 45.100 0.147 0.000 0.632 59 G HN 0.732 nan 8.290 nan 0.000 0.529 60 H N 0.389 119.538 119.070 0.131 0.000 2.764 60 H HA 0.464 4.898 4.556 -0.204 0.000 0.341 60 H C -0.486 174.964 175.328 0.204 0.000 1.072 60 H CA 0.527 56.658 56.048 0.138 0.000 1.444 60 H CB 1.059 30.857 29.762 0.059 0.000 1.458 60 H HN 0.071 nan 8.280 nan 0.000 0.572 61 V N 6.673 126.369 119.914 -0.363 0.000 2.448 61 V HA 0.166 4.165 4.120 -0.201 0.000 0.295 61 V C -0.181 175.690 176.094 -0.373 0.000 1.025 61 V CA -0.453 61.708 62.300 -0.231 0.000 0.859 61 V CB 1.521 33.280 31.823 -0.107 0.000 0.988 61 V HN 0.939 nan 8.190 nan 0.000 0.431 62 D N 3.237 123.549 120.400 -0.146 0.000 3.158 62 D HA 0.627 5.146 4.640 -0.201 0.000 0.314 62 D C -0.116 176.153 176.300 -0.051 0.000 1.308 62 D CA -0.330 53.612 54.000 -0.096 0.000 1.001 62 D CB 1.458 42.268 40.800 0.016 0.000 1.389 62 D HN 0.668 nan 8.370 nan 0.000 0.595 63 G N -1.425 107.290 108.800 -0.142 0.000 2.482 63 G HA2 0.674 4.513 3.960 -0.201 0.000 0.317 63 G HA3 0.674 4.513 3.960 -0.201 0.000 0.317 63 G C -1.319 173.539 174.900 -0.070 0.000 1.241 63 G CA -0.614 44.412 45.100 -0.124 0.000 0.967 63 G HN 0.625 nan 8.290 nan 0.000 0.482 64 A N 2.928 125.876 122.820 0.213 0.000 2.318 64 A HA 0.773 4.972 4.320 -0.201 0.000 0.317 64 A C -1.703 176.167 177.584 0.477 0.000 1.159 64 A CA -1.579 50.623 52.037 0.274 0.000 0.799 64 A CB 2.043 21.186 19.000 0.238 0.000 1.194 64 A HN 0.371 nan 8.150 nan 0.000 0.479 65 P HA -0.113 nan 4.420 nan 0.000 0.216 65 P C 0.139 177.449 177.300 0.017 0.000 1.150 65 P CA 1.542 64.739 63.100 0.162 0.000 0.837 65 P CB 0.095 31.739 31.700 -0.093 0.000 0.786 66 H N -2.259 116.991 119.070 0.300 0.000 2.771 66 H HA 0.301 4.736 4.556 -0.202 0.000 0.367 66 H C 0.210 175.387 175.328 -0.252 0.000 1.172 66 H CA -0.851 55.237 56.048 0.066 0.000 1.186 66 H CB 0.560 30.329 29.762 0.012 0.000 1.790 66 H HN -0.041 nan 8.280 nan 0.000 0.556 67 Q N 1.170 120.673 119.800 -0.495 0.000 2.315 67 Q HA 0.174 4.393 4.340 -0.201 0.000 0.289 67 Q C 0.222 176.133 176.000 -0.147 0.000 1.044 67 Q CA 0.555 56.017 55.803 -0.567 0.000 0.920 67 Q CB 0.571 28.832 28.738 -0.795 0.000 1.214 67 Q HN 0.699 nan 8.270 nan 0.000 0.392 68 T N -2.021 112.551 114.554 0.031 0.000 2.887 68 T HA 0.440 4.669 4.350 -0.201 0.000 0.292 68 T C 0.986 175.744 174.700 0.097 0.000 1.087 68 T CA -0.913 61.224 62.100 0.063 0.000 1.009 68 T CB 0.606 69.550 68.868 0.127 0.000 1.203 68 T HN 0.633 nan 8.240 nan 0.000 0.518 69 I N -1.667 118.843 120.570 -0.101 0.000 2.700 69 I HA 0.031 4.080 4.170 -0.201 0.000 0.261 69 I C 1.345 177.327 176.117 -0.226 0.000 1.219 69 I CA 0.912 62.017 61.300 -0.326 0.000 1.463 69 I CB -0.635 36.917 38.000 -0.747 0.000 1.092 69 I HN 0.573 nan 8.210 nan 0.000 0.452 70 Y N 1.573 121.883 120.300 0.016 0.000 2.466 70 Y HA 0.079 4.502 4.550 -0.211 0.000 0.272 70 Y C 2.544 178.421 175.900 -0.038 0.000 1.169 70 Y CA 0.587 58.671 58.100 -0.028 0.000 1.285 70 Y CB 0.109 38.494 38.460 -0.125 0.000 1.078 70 Y HN 0.325 nan 8.280 nan 0.000 0.523 71 S N -1.046 114.739 115.700 0.141 0.000 2.540 71 S HA 0.390 4.739 4.470 -0.201 0.000 0.218 71 S C 0.902 175.427 174.600 -0.126 0.000 0.977 71 S CA -0.229 58.050 58.200 0.131 0.000 0.918 71 S CB -0.040 63.357 63.200 0.327 0.000 0.806 71 S HN 0.141 nan 8.310 nan 0.000 0.496 72 A N 2.372 125.070 122.820 -0.204 0.000 2.396 72 A HA 0.642 4.841 4.320 -0.201 0.000 0.279 72 A C -0.121 177.297 177.584 -0.276 0.000 1.165 72 A CA -0.405 51.336 52.037 -0.493 0.000 0.824 72 A CB -0.165 18.842 19.000 0.011 0.000 1.100 72 A HN 0.586 nan 8.150 nan 0.000 0.516 73 L N 2.380 123.424 121.223 -0.298 0.000 2.333 73 L HA 0.613 4.832 4.340 -0.201 0.000 0.269 73 L C 0.060 176.828 176.870 -0.171 0.000 1.010 73 L CA -0.536 54.188 54.840 -0.194 0.000 0.818 73 L CB 2.014 43.970 42.059 -0.171 0.000 1.306 73 L HN 0.779 nan 8.230 nan 0.000 0.430 74 M N 3.313 122.821 119.600 -0.155 0.000 2.101 74 M HA 0.509 4.868 4.480 -0.201 0.000 0.340 74 M C -1.390 174.849 176.300 -0.100 0.000 1.057 74 M CA -0.337 54.881 55.300 -0.137 0.000 0.984 74 M CB 0.900 33.412 32.600 -0.148 0.000 1.560 74 M HN 0.489 nan 8.290 nan 0.000 0.435 75 I N 4.951 125.475 120.570 -0.078 0.000 2.330 75 I HA 0.378 4.427 4.170 -0.201 0.000 0.286 75 I C 0.360 176.459 176.117 -0.030 0.000 1.025 75 I CA -0.441 60.827 61.300 -0.052 0.000 1.197 75 I CB 1.161 39.129 38.000 -0.053 0.000 1.358 75 I HN 0.798 nan 8.210 nan 0.000 0.467 76 R N 4.052 124.546 120.500 -0.011 0.000 2.234 76 R HA 0.517 4.736 4.340 -0.201 0.000 0.324 76 R C -0.042 176.270 176.300 0.021 0.000 1.054 76 R CA -0.423 55.672 56.100 -0.008 0.000 0.912 76 R CB 1.152 31.443 30.300 -0.015 0.000 1.030 76 R HN 0.645 nan 8.270 nan 0.000 0.455 77 S N 1.604 117.310 115.700 0.011 0.000 2.537 77 S HA 0.340 4.689 4.470 -0.201 0.000 0.275 77 S C -0.305 174.324 174.600 0.047 0.000 1.272 77 S CA -0.362 57.856 58.200 0.030 0.000 1.050 77 S CB 0.424 63.627 63.200 0.004 0.000 0.961 77 S HN 0.762 nan 8.310 nan 0.000 0.496 78 E N 2.407 122.663 120.200 0.093 0.000 2.586 78 E HA 0.375 4.605 4.350 -0.201 0.000 0.232 78 E C -1.114 175.564 176.600 0.130 0.000 0.854 78 E CA -0.980 55.481 56.400 0.102 0.000 0.938 78 E CB 0.446 30.222 29.700 0.128 0.000 1.518 78 E HN 0.598 nan 8.360 nan 0.000 0.400 79 D N -0.627 119.864 120.400 0.151 0.000 2.312 79 D HA 0.436 4.955 4.640 -0.201 0.000 0.248 79 D C -0.183 176.277 176.300 0.266 0.000 1.086 79 D CA 0.618 54.712 54.000 0.156 0.000 0.948 79 D CB 1.061 41.930 40.800 0.114 0.000 1.162 79 D HN 0.626 nan 8.370 nan 0.000 0.446 80 A N 0.939 123.859 122.820 0.166 0.000 2.899 80 A HA 0.038 4.237 4.320 -0.201 0.000 0.257 80 A C 1.598 179.113 177.584 -0.116 0.000 1.335 80 A CA 1.524 53.626 52.037 0.109 0.000 0.924 80 A CB -2.124 17.061 19.000 0.308 0.000 1.105 80 A HN 1.613 nan 8.150 nan 0.000 0.765 81 G N -3.510 105.268 108.800 -0.037 0.000 2.159 81 G HA2 -0.206 3.633 3.960 -0.201 0.000 0.256 81 G HA3 -0.206 3.633 3.960 -0.201 0.000 0.256 81 G C 0.056 174.874 174.900 -0.136 0.000 0.977 81 G CA 0.459 45.509 45.100 -0.083 0.000 0.652 81 G HN 1.382 nan 8.290 nan 0.000 0.531 82 F N 0.010 120.009 119.950 0.082 0.000 2.382 82 F HA 0.605 5.011 4.527 -0.202 0.000 0.331 82 F C 0.955 176.817 175.800 0.103 0.000 1.121 82 F CA 0.042 58.094 58.000 0.088 0.000 1.183 82 F CB 1.604 40.634 39.000 0.050 0.000 1.207 82 F HN 0.382 nan 8.300 nan 0.000 0.555 83 V N -0.254 119.868 119.914 0.347 0.000 3.049 83 V HA 0.817 4.817 4.120 -0.201 0.000 0.309 83 V C -1.416 174.833 176.094 0.260 0.000 1.148 83 V CA -0.949 61.501 62.300 0.251 0.000 0.990 83 V CB 1.645 33.612 31.823 0.240 0.000 1.039 83 V HN 0.458 nan 8.190 nan 0.000 0.430 84 V N 4.132 124.156 119.914 0.183 0.000 2.444 84 V HA 0.560 4.560 4.120 -0.201 0.000 0.294 84 V C -0.328 175.860 176.094 0.157 0.000 1.022 84 V CA -0.270 62.155 62.300 0.208 0.000 0.850 84 V CB 1.479 33.374 31.823 0.120 0.000 0.992 84 V HN 0.809 nan 8.190 nan 0.000 0.426 85 I N 3.998 124.678 120.570 0.185 0.000 2.377 85 I HA 0.564 4.613 4.170 -0.201 0.000 0.293 85 I C 0.044 176.180 176.117 0.032 0.000 0.987 85 I CA -0.056 61.274 61.300 0.049 0.000 1.185 85 I CB 2.053 40.023 38.000 -0.050 0.000 1.341 85 I HN 0.516 nan 8.210 nan 0.000 0.455 86 T N 3.840 118.346 114.554 -0.081 0.000 2.861 86 T HA 0.447 4.676 4.350 -0.201 0.000 0.287 86 T C 0.097 174.692 174.700 -0.175 0.000 1.003 86 T CA -0.660 61.320 62.100 -0.199 0.000 0.977 86 T CB 1.792 70.462 68.868 -0.330 0.000 0.996 86 T HN 0.757 nan 8.240 nan 0.000 0.448 87 G N 1.125 109.828 108.800 -0.162 0.000 2.338 87 G HA2 0.385 4.224 3.960 -0.201 0.000 0.295 87 G HA3 0.385 4.224 3.960 -0.201 0.000 0.295 87 G C 1.214 176.047 174.900 -0.111 0.000 1.132 87 G CA -0.408 44.628 45.100 -0.108 0.000 0.922 87 G HN 0.669 nan 8.290 nan 0.000 0.427 88 V N 4.516 124.362 119.914 -0.113 0.000 2.287 88 V HA -0.190 3.809 4.120 -0.201 0.000 0.248 88 V C 2.429 178.493 176.094 -0.051 0.000 1.053 88 V CA 1.848 64.083 62.300 -0.107 0.000 1.027 88 V CB -0.170 31.562 31.823 -0.151 0.000 0.646 88 V HN 0.668 nan 8.190 nan 0.000 0.447 89 M N 0.447 120.018 119.600 -0.049 0.000 2.236 89 M HA -0.029 4.330 4.480 -0.201 0.000 0.266 89 M C 2.475 178.801 176.300 0.044 0.000 1.070 89 M CA 2.067 57.305 55.300 -0.104 0.000 1.137 89 M CB -1.315 30.953 32.600 -0.555 0.000 1.378 89 M HN 0.714 nan 8.290 nan 0.000 0.426 90 S N -0.185 115.593 115.700 0.131 0.000 2.461 90 S HA -0.044 4.306 4.470 -0.201 0.000 0.228 90 S C 0.892 175.553 174.600 0.100 0.000 1.005 90 S CA 0.181 58.501 58.200 0.200 0.000 0.942 90 S CB -0.068 63.234 63.200 0.169 0.000 0.776 90 S HN 0.445 nan 8.310 nan 0.000 0.514 91 R N 0.377 120.885 120.500 0.013 0.000 3.776 91 R HA -0.094 4.126 4.340 -0.201 0.000 0.312 91 R C -0.774 175.467 176.300 -0.098 0.000 1.181 91 R CA 0.752 56.837 56.100 -0.024 0.000 0.836 91 R CB -2.616 27.741 30.300 0.095 0.000 1.324 91 R HN 0.622 nan 8.270 nan 0.000 0.501 92 R N -0.173 120.212 120.500 -0.192 0.000 2.711 92 R HA 0.491 4.711 4.340 -0.201 0.000 0.284 92 R C -0.484 175.649 176.300 -0.277 0.000 0.968 92 R CA -0.810 55.147 56.100 -0.238 0.000 0.924 92 R CB 1.086 31.260 30.300 -0.210 0.000 1.162 92 R HN -0.066 nan 8.270 nan 0.000 0.465 93 Y N 1.309 121.607 120.300 -0.003 0.000 2.299 93 Y HA 0.196 4.618 4.550 -0.214 0.000 0.326 93 Y C 0.296 176.185 175.900 -0.019 0.000 1.164 93 Y CA -0.654 57.467 58.100 0.035 0.000 1.234 93 Y CB 0.705 39.247 38.460 0.137 0.000 1.219 93 Y HN 0.311 nan 8.280 nan 0.000 0.497 94 L N 3.888 125.191 121.223 0.133 0.000 2.360 94 L HA 0.375 4.594 4.340 -0.201 0.000 0.276 94 L C -0.820 176.122 176.870 0.120 0.000 1.121 94 L CA 0.018 54.894 54.840 0.060 0.000 0.845 94 L CB -0.482 41.599 42.059 0.038 0.000 1.143 94 L HN 0.767 nan 8.230 nan 0.000 0.452 95 c N 5.016 123.497 118.600 -0.199 0.000 2.971 95 c HA 0.734 5.184 4.570 -0.201 0.000 0.310 95 c C -0.158 173.720 174.090 -0.353 0.000 1.285 95 c CA -1.076 55.035 56.329 -0.363 0.000 1.593 95 c CB 1.777 43.853 42.510 -0.723 0.000 2.076 95 c HN 0.918 nan 8.230 nan 0.000 0.472 96 M N 2.307 121.885 119.600 -0.037 0.000 2.446 96 M HA 0.456 4.815 4.480 -0.201 0.000 0.294 96 M C -1.571 174.992 176.300 0.438 0.000 1.158 96 M CA -0.129 55.331 55.300 0.268 0.000 0.899 96 M CB 1.841 34.737 32.600 0.494 0.000 1.687 96 M HN 0.977 nan 8.290 nan 0.000 0.455 97 D N 2.172 122.824 120.400 0.420 0.000 2.478 97 D HA 0.206 4.725 4.640 -0.201 0.000 0.263 97 D C 0.706 176.886 176.300 -0.199 0.000 1.153 97 D CA -0.471 53.684 54.000 0.259 0.000 1.038 97 D CB 0.099 40.958 40.800 0.099 0.000 1.120 97 D HN 0.638 nan 8.370 nan 0.000 0.564 98 F N -2.440 117.101 119.950 -0.682 0.000 2.494 98 F HA 0.097 4.503 4.527 -0.203 0.000 0.298 98 F C 2.126 177.656 175.800 -0.451 0.000 1.106 98 F CA 1.064 58.304 58.000 -1.266 0.000 1.452 98 F CB -0.717 37.832 39.000 -0.751 0.000 1.085 98 F HN 0.294 nan 8.300 nan 0.000 0.569 99 R N 1.178 121.061 120.500 -1.029 0.000 2.334 99 R HA 0.548 4.767 4.340 -0.201 0.000 0.216 99 R C 1.781 177.411 176.300 -1.116 0.000 0.905 99 R CA 0.712 56.256 56.100 -0.927 0.000 1.064 99 R CB -1.134 28.622 30.300 -0.907 0.000 1.046 99 R HN 0.882 nan 8.270 nan 0.000 0.508 100 G N 0.108 108.481 108.800 -0.713 0.000 2.175 100 G HA2 -0.222 3.617 3.960 -0.201 0.000 0.244 100 G HA3 -0.222 3.617 3.960 -0.201 0.000 0.244 100 G C -0.199 174.604 174.900 -0.161 0.000 0.982 100 G CA -0.006 44.810 45.100 -0.473 0.000 0.641 100 G HN 0.566 nan 8.290 nan 0.000 0.527 101 N N 1.125 119.733 118.700 -0.153 0.000 2.497 101 N HA 0.464 5.083 4.740 -0.201 0.000 0.268 101 N C 0.802 176.428 175.510 0.193 0.000 1.171 101 N CA 0.647 53.695 53.050 -0.004 0.000 0.948 101 N CB 1.034 39.498 38.487 -0.037 0.000 1.069 101 N HN 0.767 nan 8.380 nan 0.000 0.460 102 I N -0.816 119.858 120.570 0.174 0.000 2.607 102 I HA 0.771 4.820 4.170 -0.201 0.000 0.305 102 I C -0.552 175.720 176.117 0.258 0.000 0.995 102 I CA -0.931 60.468 61.300 0.164 0.000 1.148 102 I CB 1.252 39.278 38.000 0.044 0.000 1.323 102 I HN 0.393 nan 8.210 nan 0.000 0.461 103 F N 1.167 121.153 119.950 0.061 0.000 2.773 103 F HA 0.819 5.220 4.527 -0.210 0.000 0.314 103 F C -0.451 175.389 175.800 0.067 0.000 1.160 103 F CA -1.071 56.956 58.000 0.045 0.000 0.920 103 F CB 0.916 39.950 39.000 0.057 0.000 1.323 103 F HN 0.644 nan 8.300 nan 0.000 0.457 104 G N 0.553 109.458 108.800 0.176 0.000 2.343 104 G HA2 0.496 4.335 3.960 -0.201 0.000 0.319 104 G HA3 0.496 4.335 3.960 -0.201 0.000 0.319 104 G C -1.483 173.514 174.900 0.163 0.000 1.126 104 G CA -0.586 44.550 45.100 0.060 0.000 0.889 104 G HN 0.789 nan 8.290 nan 0.000 0.457 105 S N 0.549 116.322 115.700 0.122 0.000 2.513 105 S HA 0.364 4.713 4.470 -0.201 0.000 0.299 105 S C 0.583 175.279 174.600 0.160 0.000 1.087 105 S CA -0.789 57.549 58.200 0.230 0.000 1.012 105 S CB 1.018 64.428 63.200 0.351 0.000 1.044 105 S HN 0.615 nan 8.310 nan 0.000 0.485 106 H N 2.569 121.723 119.070 0.139 0.000 2.547 106 H HA 0.142 4.705 4.556 0.013 0.000 0.272 106 H C -0.626 174.599 175.328 -0.172 0.000 0.989 106 H CA 0.843 56.836 56.048 -0.091 0.000 1.214 106 H CB 0.078 29.621 29.762 -0.364 0.000 1.389 106 H HN 0.535 nan 8.280 nan 0.000 0.577 107 Y N -0.363 120.148 120.300 0.352 0.000 2.352 107 Y HA 0.176 4.628 4.550 -0.164 0.000 0.339 107 Y C -0.297 175.645 175.900 0.070 0.000 0.992 107 Y CA -1.239 56.985 58.100 0.206 0.000 1.100 107 Y CB 0.934 39.481 38.460 0.145 0.000 1.192 107 Y HN -0.146 nan 8.280 nan 0.000 0.458 108 F N 4.415 124.269 119.950 -0.159 0.000 2.424 108 F HA 0.279 4.680 4.527 -0.209 0.000 0.356 108 F C -0.315 175.391 175.800 -0.155 0.000 1.110 108 F CA -0.442 57.315 58.000 -0.406 0.000 1.161 108 F CB 0.391 38.951 39.000 -0.733 0.000 1.115 108 F HN 0.457 nan 8.300 nan 0.000 0.507 109 D N 9.046 128.960 120.400 -0.810 0.000 2.481 109 D HA 0.264 4.783 4.640 -0.201 0.000 0.246 109 D C -1.944 173.770 176.300 -0.976 0.000 1.109 109 D CA -2.223 51.405 54.000 -0.621 0.000 0.845 109 D CB 2.457 43.102 40.800 -0.259 0.000 1.160 109 D HN 0.265 nan 8.370 nan 0.000 0.534 110 P HA -0.124 nan 4.420 nan 0.000 0.221 110 P C 0.909 177.957 177.300 -0.421 0.000 1.145 110 P CA 1.067 63.807 63.100 -0.599 0.000 0.795 110 P CB 0.272 31.827 31.700 -0.243 0.000 0.775 111 E N 0.253 120.249 120.200 -0.339 0.000 2.481 111 E HA -0.054 4.176 4.350 -0.201 0.000 0.195 111 E C 1.531 177.948 176.600 -0.305 0.000 1.047 111 E CA 0.772 57.002 56.400 -0.283 0.000 0.867 111 E CB -0.819 28.779 29.700 -0.169 0.000 0.858 111 E HN 0.390 nan 8.360 nan 0.000 0.513 112 N N -1.669 116.843 118.700 -0.313 0.000 2.166 112 N HA 0.039 4.658 4.740 -0.201 0.000 0.222 112 N C 0.638 175.893 175.510 -0.426 0.000 1.282 112 N CA 0.533 53.447 53.050 -0.228 0.000 0.890 112 N CB 0.986 39.471 38.487 -0.004 0.000 1.114 112 N HN 0.425 nan 8.380 nan 0.000 0.494 113 c N 1.446 119.721 118.600 -0.542 0.000 2.881 113 c HA 0.383 4.832 4.570 -0.201 0.000 0.290 113 c C 0.876 174.758 174.090 -0.347 0.000 1.362 113 c CA -0.574 55.478 56.329 -0.461 0.000 1.757 113 c CB -1.008 41.281 42.510 -0.368 0.000 2.265 113 c HN 0.181 nan 8.230 nan 0.000 0.600 114 R N 0.701 120.880 120.500 -0.536 0.000 2.534 114 R HA 0.663 4.882 4.340 -0.201 0.000 0.301 114 R C -1.646 174.377 176.300 -0.461 0.000 0.961 114 R CA -0.276 55.678 56.100 -0.244 0.000 0.871 114 R CB 0.838 31.090 30.300 -0.080 0.000 1.170 114 R HN 0.146 nan 8.270 nan 0.000 0.446 115 F N 1.296 121.355 119.950 0.181 0.000 2.561 115 F HA 0.319 4.724 4.527 -0.204 0.000 0.321 115 F C -0.018 175.869 175.800 0.145 0.000 1.065 115 F CA -0.831 57.256 58.000 0.145 0.000 0.934 115 F CB 1.997 41.089 39.000 0.153 0.000 1.215 115 F HN 0.410 nan 8.300 nan 0.000 0.471 116 Q N 2.393 122.230 119.800 0.062 0.000 2.296 116 Q HA 0.175 4.394 4.340 -0.201 0.000 0.257 116 Q C -0.991 174.887 176.000 -0.203 0.000 0.942 116 Q CA -0.152 55.462 55.803 -0.315 0.000 0.939 116 Q CB 0.439 28.757 28.738 -0.701 0.000 1.198 116 Q HN 0.623 nan 8.270 nan 0.000 0.429 117 H N 4.102 123.050 119.070 -0.204 0.000 2.533 117 H HA 0.561 4.996 4.556 -0.201 0.000 0.343 117 H C -1.329 173.841 175.328 -0.263 0.000 1.160 117 H CA -0.384 55.497 56.048 -0.280 0.000 1.218 117 H CB 1.432 31.105 29.762 -0.149 0.000 1.566 117 H HN 0.866 nan 8.280 nan 0.000 0.522 118 Q N 2.575 121.636 119.800 -1.231 0.000 2.503 118 Q HA 0.227 4.447 4.340 -0.201 0.000 0.268 118 Q C -1.811 173.762 176.000 -0.713 0.000 0.982 118 Q CA -0.979 54.377 55.803 -0.746 0.000 0.907 118 Q CB 1.193 29.737 28.738 -0.324 0.000 1.467 118 Q HN 0.532 nan 8.270 nan 0.000 0.394 119 T N 3.417 117.752 114.554 -0.364 0.000 2.767 119 T HA 0.450 4.679 4.350 -0.201 0.000 0.288 119 T C 0.432 175.080 174.700 -0.086 0.000 0.963 119 T CA -0.470 61.524 62.100 -0.176 0.000 1.019 119 T CB 0.341 69.179 68.868 -0.050 0.000 0.923 119 T HN 0.369 nan 8.240 nan 0.000 0.468 120 L N 2.206 123.406 121.223 -0.039 0.000 2.475 120 L HA 0.374 4.593 4.340 -0.201 0.000 0.253 120 L C 2.302 179.184 176.870 0.020 0.000 1.198 120 L CA -0.423 54.428 54.840 0.018 0.000 0.814 120 L CB -0.009 42.087 42.059 0.062 0.000 1.134 120 L HN 0.834 nan 8.230 nan 0.000 0.478 121 E N 1.096 121.313 120.200 0.028 0.000 2.204 121 E HA -0.224 4.005 4.350 -0.201 0.000 0.195 121 E C 1.353 177.967 176.600 0.022 0.000 0.990 121 E CA 1.522 57.933 56.400 0.018 0.000 0.821 121 E CB -1.071 28.640 29.700 0.017 0.000 0.750 121 E HN 0.873 nan 8.360 nan 0.000 0.477 122 N N -1.063 117.671 118.700 0.055 0.000 2.521 122 N HA 0.237 4.856 4.740 -0.201 0.000 0.188 122 N C 1.536 177.052 175.510 0.009 0.000 1.146 122 N CA 1.134 54.235 53.050 0.085 0.000 0.893 122 N CB 0.450 39.050 38.487 0.188 0.000 0.975 122 N HN 0.749 nan 8.380 nan 0.000 0.451 123 G N -1.874 106.902 108.800 -0.040 0.000 2.195 123 G HA2 -0.292 3.547 3.960 -0.201 0.000 0.246 123 G HA3 -0.292 3.547 3.960 -0.201 0.000 0.246 123 G C -0.328 174.428 174.900 -0.240 0.000 0.984 123 G CA 0.202 45.203 45.100 -0.166 0.000 0.633 123 G HN 0.411 nan 8.290 nan 0.000 0.525 124 Y N 1.504 121.809 120.300 0.007 0.000 2.374 124 Y HA 0.583 5.011 4.550 -0.202 0.000 0.322 124 Y C 0.579 176.473 175.900 -0.009 0.000 1.275 124 Y CA -0.556 57.557 58.100 0.022 0.000 1.307 124 Y CB 0.856 39.320 38.460 0.007 0.000 1.282 124 Y HN 0.032 nan 8.280 nan 0.000 0.509 125 D N 0.792 121.311 120.400 0.198 0.000 2.228 125 D HA 0.530 5.050 4.640 -0.201 0.000 0.247 125 D C -0.896 175.387 176.300 -0.030 0.000 0.995 125 D CA -0.312 53.675 54.000 -0.022 0.000 0.903 125 D CB 2.091 42.905 40.800 0.023 0.000 1.205 125 D HN 0.333 nan 8.370 nan 0.000 0.459 126 V N -1.411 118.291 119.914 -0.354 0.000 2.962 126 V HA 0.678 4.677 4.120 -0.201 0.000 0.313 126 V C -1.599 174.170 176.094 -0.543 0.000 1.099 126 V CA -0.847 61.311 62.300 -0.236 0.000 0.971 126 V CB 1.662 33.315 31.823 -0.285 0.000 1.028 126 V HN 0.441 nan 8.190 nan 0.000 0.430 127 Y N 3.244 123.543 120.300 -0.001 0.000 2.373 127 Y HA 0.814 5.245 4.550 -0.198 0.000 0.336 127 Y C 0.101 176.038 175.900 0.063 0.000 0.979 127 Y CA -0.492 57.584 58.100 -0.039 0.000 1.080 127 Y CB 1.824 40.150 38.460 -0.224 0.000 1.190 127 Y HN 1.019 nan 8.280 nan 0.000 0.446 128 H N -0.604 118.575 119.070 0.182 0.000 2.980 128 H HA 0.493 4.929 4.556 -0.201 0.000 0.367 128 H C -1.149 174.462 175.328 0.472 0.000 1.206 128 H CA -1.171 55.052 56.048 0.292 0.000 1.126 128 H CB 1.841 31.695 29.762 0.154 0.000 1.838 128 H HN 0.507 nan 8.280 nan 0.000 0.552 129 S N 2.173 118.192 115.700 0.531 0.000 2.488 129 S HA 0.098 4.448 4.470 -0.201 0.000 0.278 129 S C -1.348 173.334 174.600 0.137 0.000 1.259 129 S CA -1.096 57.278 58.200 0.291 0.000 1.061 129 S CB 0.487 63.889 63.200 0.337 0.000 0.910 129 S HN 0.614 nan 8.310 nan 0.000 0.491 130 P HA -0.013 nan 4.420 nan 0.000 0.223 130 P C 1.146 178.369 177.300 -0.128 0.000 1.151 130 P CA 1.133 64.263 63.100 0.051 0.000 0.787 130 P CB 0.049 31.842 31.700 0.155 0.000 0.788 131 Q N -0.716 118.914 119.800 -0.283 0.000 2.349 131 Q HA 0.022 4.241 4.340 -0.201 0.000 0.209 131 Q C 1.758 177.532 176.000 -0.376 0.000 0.920 131 Q CA 0.569 56.127 55.803 -0.407 0.000 0.901 131 Q CB -1.232 27.161 28.738 -0.574 0.000 1.021 131 Q HN 0.424 nan 8.270 nan 0.000 0.519 132 Y N -1.786 118.454 120.300 -0.101 0.000 2.442 132 Y HA 0.164 4.592 4.550 -0.203 0.000 0.250 132 Y C 0.834 176.716 175.900 -0.030 0.000 1.113 132 Y CA -0.203 57.923 58.100 0.044 0.000 1.273 132 Y CB 0.891 39.570 38.460 0.365 0.000 1.138 132 Y HN 0.513 nan 8.280 nan 0.000 0.522 133 H N -2.527 116.722 119.070 0.298 0.000 4.392 133 H HA -0.214 4.222 4.556 -0.200 0.000 0.131 133 H C 0.037 175.493 175.328 0.212 0.000 0.736 133 H CA 0.899 57.078 56.048 0.218 0.000 1.251 133 H CB -2.098 27.675 29.762 0.019 0.000 0.781 133 H HN 0.256 nan 8.280 nan 0.000 0.503 134 F N 1.595 121.813 119.950 0.446 0.000 2.563 134 F HA 0.156 4.563 4.527 -0.201 0.000 0.363 134 F C 1.461 177.486 175.800 0.376 0.000 1.123 134 F CA -0.024 58.193 58.000 0.362 0.000 1.307 134 F CB 0.409 39.587 39.000 0.298 0.000 1.115 134 F HN -0.112 nan 8.300 nan 0.000 0.592 135 L N 3.221 124.756 121.223 0.519 0.000 2.371 135 L HA 0.275 4.494 4.340 -0.201 0.000 0.272 135 L C -0.312 176.765 176.870 0.344 0.000 1.124 135 L CA -0.765 54.307 54.840 0.388 0.000 0.816 135 L CB 0.956 43.193 42.059 0.297 0.000 1.129 135 L HN 0.271 nan 8.230 nan 0.000 0.448 136 V N 2.657 122.724 119.914 0.254 0.000 2.521 136 V HA 0.264 4.263 4.120 -0.201 0.000 0.286 136 V C 0.325 176.627 176.094 0.346 0.000 1.034 136 V CA 0.246 62.638 62.300 0.153 0.000 1.045 136 V CB 0.798 32.539 31.823 -0.137 0.000 0.974 136 V HN 0.957 nan 8.190 nan 0.000 0.480 137 S N 4.427 120.298 115.700 0.286 0.000 2.565 137 S HA 0.559 4.908 4.470 -0.201 0.000 0.269 137 S C -0.014 174.696 174.600 0.183 0.000 1.153 137 S CA -0.937 57.450 58.200 0.312 0.000 0.835 137 S CB 1.456 64.878 63.200 0.371 0.000 1.122 137 S HN 0.318 nan 8.310 nan 0.000 0.462 138 L N 0.904 122.211 121.223 0.141 0.000 2.341 138 L HA 0.314 4.533 4.340 -0.201 0.000 0.214 138 L C 1.569 178.425 176.870 -0.023 0.000 1.115 138 L CA 0.741 55.614 54.840 0.055 0.000 0.820 138 L CB -0.962 41.138 42.059 0.068 0.000 0.944 138 L HN 0.863 nan 8.230 nan 0.000 0.452 139 G N 0.149 108.908 108.800 -0.068 0.000 2.568 139 G HA2 0.266 4.105 3.960 -0.201 0.000 0.293 139 G HA3 0.266 4.105 3.960 -0.201 0.000 0.293 139 G C 0.848 175.682 174.900 -0.110 0.000 1.347 139 G CA -0.436 44.592 45.100 -0.119 0.000 1.039 139 G HN 0.193 nan 8.290 nan 0.000 0.523 140 R N -1.292 119.139 120.500 -0.116 0.000 2.193 140 R HA 0.300 4.519 4.340 -0.201 0.000 0.213 140 R C 1.092 177.334 176.300 -0.096 0.000 1.055 140 R CA 0.816 56.861 56.100 -0.091 0.000 0.995 140 R CB -0.170 30.087 30.300 -0.072 0.000 0.893 140 R HN 0.351 nan 8.270 nan 0.000 0.459 141 A N 2.677 125.405 122.820 -0.152 0.000 2.410 141 A HA 0.211 4.410 4.320 -0.201 0.000 0.292 141 A C -0.639 176.966 177.584 0.034 0.000 1.232 141 A CA -0.371 51.611 52.037 -0.092 0.000 0.893 141 A CB 0.215 19.096 19.000 -0.199 0.000 1.131 141 A HN 0.077 nan 8.150 nan 0.000 0.530 142 K N 2.075 122.533 120.400 0.098 0.000 2.185 142 K HA 0.521 4.720 4.320 -0.201 0.000 0.269 142 K C -0.389 176.448 176.600 0.394 0.000 0.987 142 K CA -0.568 55.834 56.287 0.191 0.000 0.865 142 K CB 1.794 34.237 32.500 -0.095 0.000 1.090 142 K HN 0.678 nan 8.250 nan 0.000 0.450 143 R N 0.819 121.613 120.500 0.491 0.000 2.621 143 R HA 0.559 4.778 4.340 -0.201 0.000 0.292 143 R C -1.268 175.258 176.300 0.376 0.000 0.969 143 R CA -0.498 55.840 56.100 0.396 0.000 0.887 143 R CB 1.623 32.069 30.300 0.242 0.000 1.180 143 R HN 0.749 nan 8.270 nan 0.000 0.450 144 A N 3.791 126.695 122.820 0.139 0.000 2.327 144 A HA 0.398 4.597 4.320 -0.201 0.000 0.283 144 A C -0.938 176.687 177.584 0.068 0.000 1.127 144 A CA -0.367 51.652 52.037 -0.031 0.000 0.810 144 A CB 0.089 18.918 19.000 -0.286 0.000 1.066 144 A HN 0.665 nan 8.150 nan 0.000 0.492 145 F N 3.401 123.311 119.950 -0.066 0.000 2.434 145 F HA 0.513 4.920 4.527 -0.200 0.000 0.358 145 F C -0.489 175.191 175.800 -0.201 0.000 1.136 145 F CA -0.451 57.444 58.000 -0.175 0.000 1.157 145 F CB -0.054 38.702 39.000 -0.407 0.000 1.167 145 F HN 0.380 nan 8.300 nan 0.000 0.539 146 L N 7.763 128.695 121.223 -0.485 0.000 2.341 146 L HA 0.552 4.771 4.340 -0.201 0.000 0.267 146 L C -2.115 174.444 176.870 -0.518 0.000 1.009 146 L CA -2.224 52.356 54.840 -0.433 0.000 0.819 146 L CB 2.055 43.947 42.059 -0.278 0.000 1.323 146 L HN 0.416 nan 8.230 nan 0.000 0.425 147 P HA 0.148 nan 4.420 nan 0.000 0.275 147 P C 0.526 177.686 177.300 -0.234 0.000 1.227 147 P CA 0.295 63.209 63.100 -0.311 0.000 0.781 147 P CB 1.341 32.919 31.700 -0.202 0.000 0.906 148 G N 1.459 110.137 108.800 -0.203 0.000 2.175 148 G HA2 -0.172 3.667 3.960 -0.201 0.000 0.244 148 G HA3 -0.172 3.667 3.960 -0.201 0.000 0.244 148 G C 0.002 174.817 174.900 -0.143 0.000 0.982 148 G CA 0.408 45.421 45.100 -0.145 0.000 0.641 148 G HN 0.826 nan 8.290 nan 0.000 0.527 149 M N -1.726 117.760 119.600 -0.190 0.000 2.622 149 M HA 0.678 5.037 4.480 -0.201 0.000 0.276 149 M C -1.479 174.718 176.300 -0.172 0.000 1.265 149 M CA -1.177 54.029 55.300 -0.156 0.000 0.850 149 M CB 1.364 33.879 32.600 -0.141 0.000 1.720 149 M HN -0.109 nan 8.290 nan 0.000 0.465 150 N N 2.311 120.944 118.700 -0.110 0.000 2.473 150 N HA 0.598 5.217 4.740 -0.201 0.000 0.291 150 N C -2.593 172.879 175.510 -0.063 0.000 1.083 150 N CA -0.817 52.188 53.050 -0.075 0.000 0.951 150 N CB 1.009 39.465 38.487 -0.052 0.000 1.164 150 N HN 0.569 nan 8.380 nan 0.000 0.480 151 P HA 0.271 nan 4.420 nan 0.000 0.274 151 P C -2.582 174.636 177.300 -0.137 0.000 1.231 151 P CA -0.942 62.153 63.100 -0.010 0.000 0.790 151 P CB 0.066 31.840 31.700 0.123 0.000 0.951 152 P HA 0.174 nan 4.420 nan 0.000 0.272 152 P C -2.133 174.898 177.300 -0.449 0.000 1.223 152 P CA -1.548 61.304 63.100 -0.414 0.000 0.784 152 P CB -0.238 31.029 31.700 -0.723 0.000 0.923 153 P HA -0.178 nan 4.420 nan 0.000 0.216 153 P C 1.398 178.521 177.300 -0.295 0.000 1.150 153 P CA 1.593 64.521 63.100 -0.286 0.000 0.843 153 P CB -0.683 30.898 31.700 -0.198 0.000 0.787 154 Y N -0.763 119.433 120.300 -0.174 0.000 2.639 154 Y HA 0.026 4.455 4.550 -0.202 0.000 0.297 154 Y C 1.635 177.387 175.900 -0.248 0.000 1.151 154 Y CA 0.774 58.753 58.100 -0.201 0.000 1.335 154 Y CB -1.754 36.638 38.460 -0.115 0.000 0.994 154 Y HN -0.010 nan 8.280 nan 0.000 0.548 155 S N -1.308 114.200 115.700 -0.321 0.000 2.540 155 S HA 0.195 4.544 4.470 -0.201 0.000 0.218 155 S C 0.272 174.732 174.600 -0.232 0.000 0.977 155 S CA -0.637 57.462 58.200 -0.167 0.000 0.918 155 S CB -0.245 62.889 63.200 -0.110 0.000 0.806 155 S HN 0.551 nan 8.310 nan 0.000 0.496 156 Q N 0.582 120.163 119.800 -0.364 0.000 2.243 156 Q HA 0.569 4.788 4.340 -0.201 0.000 0.252 156 Q C -1.449 174.320 176.000 -0.386 0.000 0.909 156 Q CA -0.239 55.413 55.803 -0.251 0.000 0.922 156 Q CB 1.027 29.593 28.738 -0.287 0.000 1.215 156 Q HN 0.426 nan 8.270 nan 0.000 0.427 157 F N 1.271 121.308 119.950 0.145 0.000 2.579 157 F HA 0.534 4.941 4.527 -0.199 0.000 0.324 157 F C -0.597 175.396 175.800 0.321 0.000 1.058 157 F CA -1.149 56.987 58.000 0.226 0.000 0.944 157 F CB 1.364 40.548 39.000 0.307 0.000 1.245 157 F HN 0.328 nan 8.300 nan 0.000 0.477 158 L N 1.232 122.774 121.223 0.531 0.000 2.381 158 L HA 0.592 4.811 4.340 -0.201 0.000 0.274 158 L C -0.691 176.406 176.870 0.377 0.000 0.988 158 L CA -0.205 54.879 54.840 0.407 0.000 0.824 158 L CB 1.813 44.107 42.059 0.391 0.000 1.263 158 L HN 0.463 nan 8.230 nan 0.000 0.410 159 S N 5.001 120.873 115.700 0.288 0.000 2.474 159 S HA 0.530 4.879 4.470 -0.201 0.000 0.276 159 S C -0.250 174.470 174.600 0.201 0.000 1.227 159 S CA -0.480 57.870 58.200 0.250 0.000 1.050 159 S CB 0.192 63.514 63.200 0.202 0.000 0.939 159 S HN 0.524 nan 8.310 nan 0.000 0.490 160 R N 1.949 122.590 120.500 0.235 0.000 2.387 160 R HA 0.546 4.765 4.340 -0.201 0.000 0.314 160 R C 0.379 176.788 176.300 0.180 0.000 0.958 160 R CA -0.754 55.446 56.100 0.167 0.000 0.846 160 R CB 0.811 31.215 30.300 0.173 0.000 1.147 160 R HN 0.628 nan 8.270 nan 0.000 0.447 161 R N 2.095 122.615 120.500 0.032 0.000 2.570 161 R HA -0.033 4.186 4.340 -0.201 0.000 0.277 161 R C 0.190 176.578 176.300 0.147 0.000 1.039 161 R CA -0.154 55.926 56.100 -0.034 0.000 1.065 161 R CB -0.414 29.578 30.300 -0.514 0.000 0.964 161 R HN 0.782 nan 8.270 nan 0.000 0.428 162 N N 0.772 119.731 118.700 0.432 0.000 2.458 162 N HA -0.044 4.575 4.740 -0.201 0.000 0.258 162 N C -0.020 175.641 175.510 0.253 0.000 1.219 162 N CA 0.710 54.038 53.050 0.464 0.000 0.902 162 N CB 0.759 39.568 38.487 0.536 0.000 1.076 162 N HN 0.756 nan 8.380 nan 0.000 0.455 163 E N 2.103 122.376 120.200 0.122 0.000 2.601 163 E HA 0.190 4.420 4.350 -0.201 0.000 0.219 163 E C -0.264 176.406 176.600 0.117 0.000 0.964 163 E CA -0.137 56.307 56.400 0.073 0.000 1.050 163 E CB 0.455 30.136 29.700 -0.032 0.000 1.068 163 E HN 0.579 nan 8.360 nan 0.000 0.496 164 I N 3.230 123.926 120.570 0.209 0.000 2.352 164 I HA 0.174 4.224 4.170 -0.201 0.000 0.290 164 I C -2.294 174.065 176.117 0.403 0.000 1.036 164 I CA -2.270 59.181 61.300 0.251 0.000 1.336 164 I CB 0.580 38.725 38.000 0.242 0.000 1.407 164 I HN -0.314 nan 8.210 nan 0.000 0.497 165 P HA -0.005 nan 4.420 nan 0.000 0.264 165 P C 0.832 178.352 177.300 0.366 0.000 1.183 165 P CA 0.106 63.385 63.100 0.297 0.000 0.763 165 P CB 0.531 32.359 31.700 0.213 0.000 0.807 166 L N 3.034 124.414 121.223 0.262 0.000 2.265 166 L HA -0.150 4.069 4.340 -0.201 0.000 0.215 166 L C 2.149 179.158 176.870 0.232 0.000 1.117 166 L CA 1.053 56.073 54.840 0.300 0.000 0.782 166 L CB -0.551 41.551 42.059 0.072 0.000 0.914 166 L HN 0.506 nan 8.230 nan 0.000 0.441 167 I N -0.483 120.092 120.570 0.008 0.000 2.567 167 I HA -0.307 3.743 4.170 -0.201 0.000 0.257 167 I C 2.015 178.021 176.117 -0.186 0.000 1.184 167 I CA 1.330 62.553 61.300 -0.128 0.000 1.451 167 I CB -0.014 37.839 38.000 -0.245 0.000 1.089 167 I HN 0.343 nan 8.210 nan 0.000 0.441 168 H N -0.779 118.299 119.070 0.014 0.000 2.547 168 H HA 0.070 4.505 4.556 -0.203 0.000 0.272 168 H C -0.128 175.009 175.328 -0.317 0.000 0.989 168 H CA 0.185 56.129 56.048 -0.174 0.000 1.214 168 H CB -0.048 29.540 29.762 -0.289 0.000 1.389 168 H HN 0.186 nan 8.280 nan 0.000 0.577 169 F N 1.752 121.716 119.950 0.024 0.000 2.406 169 F HA 0.321 4.724 4.527 -0.207 0.000 0.358 169 F C 1.064 176.839 175.800 -0.042 0.000 1.161 169 F CA 0.467 58.447 58.000 -0.034 0.000 1.185 169 F CB -0.728 38.241 39.000 -0.052 0.000 1.421 169 F HN 0.437 nan 8.300 nan 0.000 0.576 170 N N 0.000 118.730 118.700 0.051 0.000 1.763 170 N HA 0.000 4.619 4.740 -0.201 0.000 0.220 170 N CA 0.000 53.072 53.050 0.037 0.000 0.885 170 N CB 0.000 38.515 38.487 0.047 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667