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 3d7j_1_C DATA FIRST_RESID -2 DATA SEQUENCE GSHXFSITVR DHIXIAHSFR GDVFGPAQRL HGATFLVDAT FRREQLDEDN DATA SEQUENCE IVVDIGLATQ ELGAVVGALN YRNLDNEPDF AGVNTSTEFL AKVIADRLAE DATA SEQUENCE RVHKGALGEG ARGLAGLTVT LHESHVAWAS YERAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.860 174.900 -0.066 0.000 0.946 -2 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 -1 S N 0.311 115.940 115.700 -0.119 0.000 2.355 -1 S HA 0.259 4.729 4.470 0.000 0.000 0.216 -1 S C 0.816 175.379 174.600 -0.061 0.000 1.037 -1 S CA 1.078 59.213 58.200 -0.109 0.000 0.955 -1 S CB -0.073 63.020 63.200 -0.179 0.000 0.877 -1 S HN 0.841 nan 8.310 nan 0.000 0.488 3 S N 1.560 117.415 115.700 0.259 0.000 2.564 3 S HA 0.907 5.377 4.470 0.000 0.000 0.274 3 S C -1.470 173.236 174.600 0.176 0.000 1.124 3 S CA -0.736 57.575 58.200 0.186 0.000 0.869 3 S CB 2.439 65.709 63.200 0.117 0.000 1.105 3 S HN 0.631 nan 8.310 nan 0.000 0.472 4 I N -1.100 119.583 120.570 0.187 0.000 2.730 4 I HA 0.878 5.048 4.170 0.000 0.000 0.298 4 I C -0.773 175.472 176.117 0.213 0.000 1.089 4 I CA -0.298 61.105 61.300 0.171 0.000 1.041 4 I CB 2.240 40.324 38.000 0.139 0.000 1.235 4 I HN 0.438 nan 8.210 nan 0.000 0.423 5 T N 4.716 119.363 114.554 0.154 0.000 2.886 5 T HA 0.729 5.079 4.350 0.000 0.000 0.292 5 T C -0.660 174.118 174.700 0.130 0.000 1.012 5 T CA -0.627 61.555 62.100 0.136 0.000 0.982 5 T CB 1.773 70.684 68.868 0.072 0.000 1.018 5 T HN 0.844 nan 8.240 nan 0.000 0.451 6 V N 1.075 121.083 119.914 0.156 0.000 2.735 6 V HA 0.807 4.927 4.120 0.000 0.000 0.310 6 V C -0.503 175.650 176.094 0.099 0.000 1.061 6 V CA -1.316 61.059 62.300 0.124 0.000 0.913 6 V CB 1.924 33.839 31.823 0.152 0.000 1.005 6 V HN 0.887 nan 8.190 nan 0.000 0.428 7 R N 2.166 122.710 120.500 0.072 0.000 2.445 7 R HA 0.615 4.955 4.340 0.000 0.000 0.308 7 R C -1.201 175.150 176.300 0.085 0.000 0.961 7 R CA -0.323 55.816 56.100 0.065 0.000 0.862 7 R CB 1.658 31.972 30.300 0.023 0.000 1.144 7 R HN 1.018 nan 8.270 nan 0.000 0.447 8 D N 0.761 121.226 120.400 0.109 0.000 2.727 8 D HA 0.386 5.026 4.640 0.000 0.000 0.264 8 D C -1.304 175.128 176.300 0.219 0.000 1.101 8 D CA -0.038 54.050 54.000 0.146 0.000 1.122 8 D CB 1.569 42.428 40.800 0.099 0.000 1.390 8 D HN 0.749 nan 8.370 nan 0.000 0.606 9 H N -1.406 117.685 119.070 0.036 0.000 3.042 9 H HA 0.530 5.086 4.556 0.000 0.000 0.346 9 H C -1.019 174.311 175.328 0.004 0.000 1.294 9 H CA -0.742 55.328 56.048 0.037 0.000 1.141 9 H CB 0.638 30.411 29.762 0.019 0.000 1.872 9 H HN 0.482 nan 8.280 nan 0.000 0.541 13 A N 1.541 124.244 122.820 -0.196 0.000 2.340 13 A HA 1.036 5.356 4.320 0.000 0.000 0.331 13 A C -0.740 176.747 177.584 -0.162 0.000 1.140 13 A CA 0.057 51.982 52.037 -0.187 0.000 0.801 13 A CB 0.625 19.573 19.000 -0.087 0.000 1.234 13 A HN 1.500 nan 8.150 nan 0.000 0.469 14 H N -1.389 117.461 119.070 -0.367 0.000 2.950 14 H HA 0.716 5.272 4.556 0.000 0.000 0.307 14 H C -0.926 174.039 175.328 -0.604 0.000 1.403 14 H CA -0.435 55.367 56.048 -0.411 0.000 1.145 14 H CB 1.047 30.582 29.762 -0.379 0.000 1.844 14 H HN 0.916 nan 8.280 nan 0.000 0.515 15 S N 0.654 116.054 115.700 -0.500 0.000 2.595 15 S HA 0.669 5.139 4.470 0.000 0.000 0.281 15 S C -1.381 172.803 174.600 -0.693 0.000 1.117 15 S CA -0.903 56.981 58.200 -0.527 0.000 0.873 15 S CB 1.728 64.819 63.200 -0.182 0.000 1.108 15 S HN 0.452 nan 8.310 nan 0.000 0.477 16 F N 0.528 120.309 119.950 -0.283 0.000 2.492 16 F HA 0.628 5.155 4.527 0.000 0.000 0.327 16 F C 0.733 176.374 175.800 -0.266 0.000 1.079 16 F CA -1.086 56.600 58.000 -0.523 0.000 0.967 16 F CB 1.793 40.049 39.000 -1.240 0.000 1.169 16 F HN 0.522 nan 8.300 nan 0.000 0.472 17 R N 1.497 122.003 120.500 0.011 0.000 2.310 17 R HA 0.676 5.016 4.340 0.000 0.000 0.324 17 R C -0.787 175.677 176.300 0.274 0.000 0.955 17 R CA -0.355 55.810 56.100 0.109 0.000 0.830 17 R CB 1.149 31.482 30.300 0.055 0.000 1.154 17 R HN 0.936 nan 8.270 nan 0.000 0.458 18 G N 3.041 112.015 108.800 0.291 0.000 2.521 18 G HA2 -0.153 3.807 3.960 0.000 0.000 0.589 18 G HA3 -0.153 3.807 3.960 0.000 0.000 0.589 18 G C -0.341 174.694 174.900 0.225 0.000 1.501 18 G CA -0.505 44.754 45.100 0.265 0.000 0.887 18 G HN 0.650 nan 8.290 nan 0.000 0.654 19 D N 0.655 121.104 120.400 0.082 0.000 2.218 19 D HA -0.119 4.521 4.640 0.000 0.000 0.204 19 D C 2.483 178.770 176.300 -0.022 0.000 0.976 19 D CA 1.806 55.830 54.000 0.041 0.000 0.853 19 D CB 0.317 41.123 40.800 0.009 0.000 0.939 19 D HN 0.612 nan 8.370 nan 0.000 0.481 20 V N -0.451 119.375 119.914 -0.146 0.000 2.546 20 V HA -0.242 3.878 4.120 0.000 0.000 0.254 20 V C 1.471 177.346 176.094 -0.365 0.000 1.076 20 V CA 1.536 63.638 62.300 -0.330 0.000 1.087 20 V CB -0.612 30.887 31.823 -0.539 0.000 0.674 20 V HN 0.199 nan 8.190 nan 0.000 0.470 21 F N 0.633 120.581 119.950 -0.003 0.000 2.780 21 F HA 0.426 4.953 4.527 0.000 0.000 0.299 21 F C 1.862 177.681 175.800 0.031 0.000 1.146 21 F CA 0.569 58.584 58.000 0.026 0.000 1.428 21 F CB -0.822 38.243 39.000 0.108 0.000 1.115 21 F HN 0.342 nan 8.300 nan 0.000 0.583 22 G N 1.969 110.851 108.800 0.136 0.000 2.660 22 G HA2 -0.355 3.605 3.960 0.000 0.000 0.321 22 G HA3 -0.355 3.605 3.960 0.000 0.000 0.321 22 G C -1.100 173.848 174.900 0.079 0.000 1.246 22 G CA 0.382 45.528 45.100 0.078 0.000 1.000 22 G HN 0.219 nan 8.290 nan 0.000 0.550 23 P HA 0.130 nan 4.420 nan 0.000 0.226 23 P C 1.485 178.751 177.300 -0.057 0.000 1.153 23 P CA 2.208 65.305 63.100 -0.006 0.000 0.777 23 P CB -0.274 31.409 31.700 -0.029 0.000 0.794 24 A N -0.113 122.695 122.820 -0.020 0.000 2.235 24 A HA -0.061 4.259 4.320 0.000 0.000 0.208 24 A C 2.126 179.761 177.584 0.085 0.000 1.172 24 A CA 0.416 52.387 52.037 -0.110 0.000 0.786 24 A CB -0.901 18.192 19.000 0.156 0.000 0.804 24 A HN 0.193 nan 8.150 nan 0.000 0.479 25 Q N 0.061 119.934 119.800 0.121 0.000 2.291 25 Q HA -0.044 4.296 4.340 0.000 0.000 0.205 25 Q C 0.431 176.454 176.000 0.039 0.000 0.970 25 Q CA 0.479 56.339 55.803 0.096 0.000 0.876 25 Q CB 0.003 28.810 28.738 0.116 0.000 0.935 25 Q HN 0.590 nan 8.270 nan 0.000 0.455 26 R N 0.990 121.511 120.500 0.035 0.000 2.582 26 R HA 0.156 4.496 4.340 0.000 0.000 0.271 26 R C -0.002 176.360 176.300 0.104 0.000 1.078 26 R CA -0.524 55.601 56.100 0.043 0.000 1.127 26 R CB 0.574 30.889 30.300 0.025 0.000 1.038 26 R HN 0.111 nan 8.270 nan 0.000 0.500 27 L N 5.608 126.866 121.223 0.057 0.000 2.534 27 L HA 0.013 4.353 4.340 0.000 0.000 0.271 27 L C 0.068 177.006 176.870 0.114 0.000 1.178 27 L CA 1.028 55.889 54.840 0.035 0.000 0.907 27 L CB -0.480 41.580 42.059 0.002 0.000 1.164 27 L HN 0.840 nan 8.230 nan 0.000 0.482 28 H N 3.732 122.768 119.070 -0.056 0.000 3.742 28 H HA 0.842 5.398 4.556 0.000 0.000 0.342 28 H C -0.505 174.823 175.328 -0.001 0.000 1.682 28 H CA -0.220 55.813 56.048 -0.024 0.000 1.177 28 H CB 1.522 31.271 29.762 -0.022 0.000 1.602 28 H HN 0.524 nan 8.280 nan 0.000 0.699 29 G N -0.958 107.780 108.800 -0.104 0.000 2.663 29 G HA2 0.667 4.627 3.960 0.000 0.000 0.299 29 G HA3 0.667 4.627 3.960 0.000 0.000 0.299 29 G C -1.817 172.974 174.900 -0.181 0.000 1.372 29 G CA -0.340 44.635 45.100 -0.208 0.000 0.781 29 G HN 0.923 nan 8.290 nan 0.000 0.491 30 A N -0.939 121.667 122.820 -0.357 0.000 2.605 30 A HA 0.779 5.099 4.320 0.000 0.000 0.294 30 A C -0.649 176.609 177.584 -0.543 0.000 1.062 30 A CA -0.443 51.309 52.037 -0.474 0.000 0.682 30 A CB 1.318 19.823 19.000 -0.825 0.000 1.278 30 A HN 0.991 nan 8.150 nan 0.000 0.410 31 T N 1.883 116.212 114.554 -0.375 0.000 2.744 31 T HA 0.588 4.938 4.350 0.000 0.000 0.291 31 T C -1.066 173.483 174.700 -0.252 0.000 0.957 31 T CA 0.347 62.304 62.100 -0.237 0.000 1.002 31 T CB -0.222 68.615 68.868 -0.052 0.000 0.919 31 T HN 0.303 nan 8.240 nan 0.000 0.468 32 F N 3.094 123.082 119.950 0.063 0.000 2.388 32 F HA 0.435 4.962 4.527 0.000 0.000 0.358 32 F C 0.325 176.204 175.800 0.133 0.000 1.122 32 F CA -1.465 56.594 58.000 0.099 0.000 1.056 32 F CB 0.685 39.719 39.000 0.057 0.000 1.155 32 F HN 0.286 nan 8.300 nan 0.000 0.461 33 L N 4.353 125.782 121.223 0.343 0.000 2.367 33 L HA 0.376 4.716 4.340 0.000 0.000 0.275 33 L C -0.337 176.707 176.870 0.291 0.000 1.129 33 L CA -0.580 54.408 54.840 0.247 0.000 0.839 33 L CB 0.573 42.680 42.059 0.080 0.000 1.133 33 L HN 0.254 nan 8.230 nan 0.000 0.453 34 V N 2.645 122.683 119.914 0.207 0.000 2.350 34 V HA 0.271 4.391 4.120 0.000 0.000 0.285 34 V C -0.640 175.525 176.094 0.119 0.000 1.014 34 V CA -0.662 61.727 62.300 0.148 0.000 0.831 34 V CB 1.590 33.473 31.823 0.100 0.000 1.000 34 V HN 0.609 nan 8.190 nan 0.000 0.433 35 D N 4.297 124.767 120.400 0.116 0.000 2.303 35 D HA 0.649 5.289 4.640 0.000 0.000 0.236 35 D C -0.032 176.277 176.300 0.014 0.000 1.068 35 D CA 0.014 54.062 54.000 0.081 0.000 0.830 35 D CB 2.152 43.022 40.800 0.116 0.000 1.109 35 D HN 0.656 nan 8.370 nan 0.000 0.496 36 A N 2.214 125.027 122.820 -0.010 0.000 2.271 36 A HA 0.581 4.901 4.320 0.000 0.000 0.317 36 A C -0.026 177.408 177.584 -0.251 0.000 1.245 36 A CA -0.558 51.373 52.037 -0.178 0.000 0.857 36 A CB 0.663 19.563 19.000 -0.166 0.000 1.175 36 A HN 0.354 nan 8.150 nan 0.000 0.512 37 T N 2.917 117.261 114.554 -0.349 0.000 2.771 37 T HA 0.577 4.927 4.350 0.000 0.000 0.281 37 T C -0.853 173.601 174.700 -0.411 0.000 0.982 37 T CA 0.213 62.184 62.100 -0.215 0.000 0.978 37 T CB 0.054 68.869 68.868 -0.088 0.000 0.930 37 T HN 0.354 nan 8.240 nan 0.000 0.447 38 F N 3.441 123.406 119.950 0.025 0.000 2.444 38 F HA 0.568 5.095 4.527 0.000 0.000 0.342 38 F C 0.806 176.630 175.800 0.040 0.000 1.121 38 F CA -1.225 56.788 58.000 0.021 0.000 0.997 38 F CB 1.448 40.456 39.000 0.014 0.000 1.130 38 F HN 0.390 nan 8.300 nan 0.000 0.454 39 R N 3.031 123.641 120.500 0.183 0.000 2.740 39 R HA 0.918 5.258 4.340 0.000 0.000 0.282 39 R C -1.079 175.315 176.300 0.157 0.000 0.969 39 R CA -1.115 55.079 56.100 0.155 0.000 0.918 39 R CB 2.643 33.001 30.300 0.096 0.000 1.175 39 R HN 0.874 nan 8.270 nan 0.000 0.464 40 R N 0.758 121.373 120.500 0.192 0.000 2.692 40 R HA 0.255 4.595 4.340 0.000 0.000 0.269 40 R C -0.607 175.862 176.300 0.282 0.000 1.030 40 R CA -0.965 55.243 56.100 0.180 0.000 0.882 40 R CB 1.373 31.749 30.300 0.127 0.000 1.250 40 R HN 0.750 nan 8.270 nan 0.000 0.465 41 E N 0.116 120.458 120.200 0.236 0.000 2.216 41 E HA -0.083 4.267 4.350 0.000 0.000 0.192 41 E C -0.055 176.857 176.600 0.520 0.000 0.988 41 E CA 0.893 57.484 56.400 0.318 0.000 0.834 41 E CB 0.452 30.228 29.700 0.128 0.000 0.772 41 E HN 0.434 nan 8.360 nan 0.000 0.479 42 Q N 0.576 120.555 119.800 0.298 0.000 2.372 42 Q HA 0.321 4.661 4.340 0.000 0.000 0.273 42 Q C -1.153 174.773 176.000 -0.124 0.000 1.078 42 Q CA -0.531 55.370 55.803 0.164 0.000 0.806 42 Q CB 1.577 30.392 28.738 0.127 0.000 1.332 42 Q HN 0.040 nan 8.270 nan 0.000 0.435 43 L N 2.855 123.829 121.223 -0.414 0.000 2.467 43 L HA 0.112 4.453 4.340 0.000 0.000 0.270 43 L C 0.653 177.404 176.870 -0.199 0.000 1.205 43 L CA -0.295 54.278 54.840 -0.444 0.000 0.828 43 L CB 0.135 41.858 42.059 -0.560 0.000 1.101 43 L HN 0.781 nan 8.230 nan 0.000 0.479 44 D N 0.849 121.155 120.400 -0.157 0.000 2.398 44 D HA -0.027 4.613 4.640 0.000 0.000 0.264 44 D C 0.671 176.922 176.300 -0.082 0.000 1.263 44 D CA -0.317 53.628 54.000 -0.092 0.000 1.037 44 D CB 0.445 41.200 40.800 -0.075 0.000 1.101 44 D HN 0.359 nan 8.370 nan 0.000 0.551 45 E N -0.699 119.467 120.200 -0.056 0.000 2.338 45 E HA -0.094 4.256 4.350 0.000 0.000 0.197 45 E C 0.645 177.216 176.600 -0.049 0.000 1.007 45 E CA 0.723 57.095 56.400 -0.046 0.000 0.849 45 E CB -0.162 29.519 29.700 -0.032 0.000 0.774 45 E HN 0.478 nan 8.360 nan 0.000 0.506 46 D N 0.205 120.571 120.400 -0.057 0.000 2.339 46 D HA -0.017 4.623 4.640 0.000 0.000 0.217 46 D C 0.077 176.337 176.300 -0.067 0.000 1.050 46 D CA -0.010 53.957 54.000 -0.055 0.000 0.856 46 D CB 0.046 40.814 40.800 -0.052 0.000 0.922 46 D HN 0.019 nan 8.370 nan 0.000 0.518 47 N N 0.156 118.802 118.700 -0.090 0.000 2.862 47 N HA -0.147 4.594 4.740 0.000 0.000 0.248 47 N C -0.646 174.777 175.510 -0.145 0.000 1.116 47 N CA 0.470 53.449 53.050 -0.119 0.000 0.727 47 N CB -1.441 36.997 38.487 -0.082 0.000 1.083 47 N HN 0.449 nan 8.380 nan 0.000 0.555 48 I N -5.991 114.490 120.570 -0.148 0.000 3.145 48 I HA 0.562 4.732 4.170 0.000 0.000 0.313 48 I C 1.124 177.146 176.117 -0.159 0.000 1.122 48 I CA -1.203 60.014 61.300 -0.138 0.000 0.987 48 I CB 1.408 39.354 38.000 -0.090 0.000 1.236 48 I HN -0.267 nan 8.210 nan 0.000 0.453 49 V N 2.090 121.935 119.914 -0.116 0.000 2.346 49 V HA 0.068 4.188 4.120 0.000 0.000 0.244 49 V C 0.630 176.677 176.094 -0.079 0.000 1.037 49 V CA 1.234 63.490 62.300 -0.073 0.000 1.029 49 V CB 0.642 32.479 31.823 0.024 0.000 0.663 49 V HN 0.614 nan 8.190 nan 0.000 0.454 50 V N -0.568 119.279 119.914 -0.113 0.000 3.147 50 V HA 0.349 4.469 4.120 0.000 0.000 0.299 50 V C -1.693 174.304 176.094 -0.162 0.000 1.302 50 V CA -0.978 61.216 62.300 -0.176 0.000 1.015 50 V CB 2.082 33.699 31.823 -0.345 0.000 1.086 50 V HN 0.359 nan 8.190 nan 0.000 0.437 51 D N 3.851 124.162 120.400 -0.149 0.000 2.455 51 D HA -0.031 4.609 4.640 0.000 0.000 0.265 51 D C 0.959 177.176 176.300 -0.139 0.000 1.284 51 D CA 0.516 54.446 54.000 -0.118 0.000 0.944 51 D CB 0.912 41.653 40.800 -0.098 0.000 1.121 51 D HN 0.556 nan 8.370 nan 0.000 0.525 52 I N 4.129 124.638 120.570 -0.102 0.000 2.394 52 I HA -0.074 4.096 4.170 0.000 0.000 0.251 52 I C 2.204 178.282 176.117 -0.065 0.000 1.136 52 I CA 1.428 62.677 61.300 -0.085 0.000 1.425 52 I CB -0.053 37.921 38.000 -0.043 0.000 1.079 52 I HN 0.568 nan 8.210 nan 0.000 0.425 53 G N 0.170 108.938 108.800 -0.054 0.000 2.402 53 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 53 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 53 G C 1.645 176.518 174.900 -0.044 0.000 1.162 53 G CA 0.775 45.852 45.100 -0.037 0.000 0.777 53 G HN 0.403 nan 8.290 nan 0.000 0.539 54 L N 0.556 121.738 121.223 -0.067 0.000 2.093 54 L HA 0.013 4.353 4.340 0.000 0.000 0.208 54 L C 3.381 180.194 176.870 -0.096 0.000 1.085 54 L CA 0.804 55.600 54.840 -0.073 0.000 0.755 54 L CB -0.377 41.631 42.059 -0.084 0.000 0.904 54 L HN 0.309 nan 8.230 nan 0.000 0.435 55 A N 0.519 123.243 122.820 -0.161 0.000 1.877 55 A HA -0.221 4.099 4.320 0.000 0.000 0.216 55 A C 2.473 180.050 177.584 -0.012 0.000 1.186 55 A CA 2.356 54.273 52.037 -0.201 0.000 0.620 55 A CB -0.978 17.788 19.000 -0.390 0.000 0.822 55 A HN 0.508 nan 8.150 nan 0.000 0.443 56 T N -2.109 112.444 114.554 -0.001 0.000 2.777 56 T HA -0.220 4.130 4.350 0.000 0.000 0.266 56 T C 2.012 176.733 174.700 0.034 0.000 1.040 56 T CA 1.523 63.646 62.100 0.038 0.000 1.141 56 T CB -0.492 68.394 68.868 0.031 0.000 0.868 56 T HN 0.586 nan 8.240 nan 0.000 0.444 57 Q N 0.707 120.515 119.800 0.013 0.000 2.030 57 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 57 Q C 2.311 178.326 176.000 0.024 0.000 0.986 57 Q CA 1.755 57.566 55.803 0.014 0.000 0.843 57 Q CB -0.096 28.642 28.738 0.000 0.000 0.904 57 Q HN 0.500 nan 8.270 nan 0.000 0.420 58 E N 0.449 120.663 120.200 0.024 0.000 2.107 58 E HA -0.142 4.208 4.350 0.000 0.000 0.191 58 E C 2.074 178.714 176.600 0.067 0.000 0.982 58 E CA 0.540 56.964 56.400 0.039 0.000 0.809 58 E CB -0.303 29.417 29.700 0.033 0.000 0.756 58 E HN 0.325 nan 8.360 nan 0.000 0.459 59 L N 1.013 122.293 121.223 0.096 0.000 2.046 59 L HA -0.046 4.295 4.340 0.000 0.000 0.208 59 L C 2.159 179.069 176.870 0.066 0.000 1.077 59 L CA 2.311 57.212 54.840 0.103 0.000 0.747 59 L CB -1.015 41.127 42.059 0.138 0.000 0.896 59 L HN 0.129 nan 8.230 nan 0.000 0.432 60 G N -1.137 107.697 108.800 0.056 0.000 2.442 60 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 60 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 60 G C 1.587 176.507 174.900 0.035 0.000 1.141 60 G CA 0.869 45.994 45.100 0.042 0.000 0.763 60 G HN 0.657 nan 8.290 nan 0.000 0.554 61 A N 0.095 122.936 122.820 0.035 0.000 1.873 61 A HA 0.111 4.431 4.320 0.000 0.000 0.215 61 A C 2.618 180.221 177.584 0.032 0.000 1.186 61 A CA 1.765 53.821 52.037 0.031 0.000 0.616 61 A CB -0.641 18.375 19.000 0.027 0.000 0.823 61 A HN 0.244 nan 8.150 nan 0.000 0.442 62 V N 0.394 120.330 119.914 0.037 0.000 2.255 62 V HA -0.267 3.853 4.120 0.000 0.000 0.247 62 V C 2.759 178.874 176.094 0.036 0.000 1.051 62 V CA 2.216 64.537 62.300 0.036 0.000 1.018 62 V CB -1.053 30.793 31.823 0.038 0.000 0.641 62 V HN 0.614 nan 8.190 nan 0.000 0.445 63 V N -0.452 119.481 119.914 0.032 0.000 2.667 63 V HA 0.036 4.156 4.120 0.000 0.000 0.252 63 V C 2.378 178.483 176.094 0.019 0.000 1.065 63 V CA 1.907 64.221 62.300 0.023 0.000 1.083 63 V CB -1.508 30.323 31.823 0.014 0.000 0.692 63 V HN 0.420 nan 8.190 nan 0.000 0.468 64 G N 0.393 109.208 108.800 0.025 0.000 2.442 64 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 64 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 64 G C 1.659 176.586 174.900 0.045 0.000 1.141 64 G CA 1.053 46.174 45.100 0.035 0.000 0.763 64 G HN 0.916 nan 8.290 nan 0.000 0.554 65 A N -0.149 122.696 122.820 0.041 0.000 2.121 65 A HA 0.278 4.599 4.320 0.000 0.000 0.218 65 A C 2.211 179.832 177.584 0.061 0.000 1.154 65 A CA 0.870 52.934 52.037 0.044 0.000 0.679 65 A CB -0.158 18.862 19.000 0.034 0.000 0.795 65 A HN 0.387 nan 8.150 nan 0.000 0.458 66 L N -1.262 120.001 121.223 0.067 0.000 2.515 66 L HA 0.147 4.488 4.340 0.000 0.000 0.223 66 L C 0.699 177.598 176.870 0.048 0.000 1.079 66 L CA -0.331 54.563 54.840 0.090 0.000 0.857 66 L CB -0.152 41.967 42.059 0.100 0.000 1.050 66 L HN 0.198 nan 8.230 nan 0.000 0.476 67 N N 0.065 118.776 118.700 0.017 0.000 2.508 67 N HA -0.023 4.717 4.740 0.000 0.000 0.264 67 N C -0.453 175.080 175.510 0.038 0.000 1.216 67 N CA 0.060 53.069 53.050 -0.069 0.000 0.943 67 N CB 0.169 38.603 38.487 -0.087 0.000 1.113 67 N HN 0.037 nan 8.380 nan 0.000 0.447 68 Y N -0.874 119.410 120.300 -0.026 0.000 3.168 68 Y HA -0.305 4.245 4.550 0.000 0.000 0.207 68 Y C 0.159 176.051 175.900 -0.013 0.000 1.280 68 Y CA 0.667 58.752 58.100 -0.024 0.000 1.235 68 Y CB -1.525 36.921 38.460 -0.023 0.000 1.370 68 Y HN 0.392 nan 8.280 nan 0.000 0.537 69 R N -0.096 120.448 120.500 0.074 0.000 2.808 69 R HA 0.453 4.793 4.340 0.000 0.000 0.272 69 R C -0.505 175.811 176.300 0.026 0.000 0.995 69 R CA -1.321 54.816 56.100 0.062 0.000 0.917 69 R CB 1.096 31.439 30.300 0.072 0.000 1.217 69 R HN 0.057 nan 8.270 nan 0.000 0.471 70 N N 2.399 121.117 118.700 0.030 0.000 2.415 70 N HA 0.091 4.831 4.740 0.000 0.000 0.246 70 N C 0.572 176.118 175.510 0.059 0.000 1.078 70 N CA -0.029 53.032 53.050 0.018 0.000 0.942 70 N CB 0.690 39.185 38.487 0.014 0.000 1.140 70 N HN 0.610 nan 8.380 nan 0.000 0.501 71 L N 1.737 123.007 121.223 0.078 0.000 2.362 71 L HA -0.069 4.271 4.340 0.000 0.000 0.219 71 L C 0.926 177.920 176.870 0.207 0.000 1.134 71 L CA 0.517 55.475 54.840 0.197 0.000 0.807 71 L CB -0.126 42.051 42.059 0.197 0.000 0.927 71 L HN 0.420 nan 8.230 nan 0.000 0.447 72 D N 0.251 120.715 120.400 0.106 0.000 2.221 72 D HA -0.153 4.487 4.640 0.000 0.000 0.204 72 D C 1.795 178.140 176.300 0.076 0.000 0.982 72 D CA 0.922 54.967 54.000 0.074 0.000 0.857 72 D CB -0.140 40.670 40.800 0.018 0.000 0.934 72 D HN 0.285 nan 8.370 nan 0.000 0.475 73 N N 0.537 119.278 118.700 0.069 0.000 2.446 73 N HA -0.075 4.665 4.740 0.000 0.000 0.179 73 N C 0.409 175.941 175.510 0.036 0.000 1.054 73 N CA 0.201 53.277 53.050 0.044 0.000 0.905 73 N CB 0.041 38.546 38.487 0.030 0.000 0.973 73 N HN 0.204 nan 8.380 nan 0.000 0.448 74 E N 2.159 122.395 120.200 0.059 0.000 2.351 74 E HA 0.079 4.429 4.350 0.000 0.000 0.266 74 E C -1.749 174.809 176.600 -0.070 0.000 1.031 74 E CA -1.623 54.757 56.400 -0.033 0.000 0.911 74 E CB 1.033 30.679 29.700 -0.091 0.000 0.986 74 E HN 0.010 nan 8.360 nan 0.000 0.446 75 P HA -0.156 nan 4.420 nan 0.000 0.216 75 P C 0.320 177.563 177.300 -0.094 0.000 1.153 75 P CA 1.192 64.251 63.100 -0.068 0.000 0.858 75 P CB 0.234 31.894 31.700 -0.066 0.000 0.789 76 D N -1.665 118.598 120.400 -0.227 0.000 2.221 76 D HA -0.111 4.529 4.640 0.000 0.000 0.204 76 D C 1.024 177.270 176.300 -0.091 0.000 0.982 76 D CA 1.065 54.912 54.000 -0.256 0.000 0.857 76 D CB -0.422 40.087 40.800 -0.486 0.000 0.934 76 D HN 0.234 nan 8.370 nan 0.000 0.475 77 F N 0.428 120.420 119.950 0.070 0.000 2.664 77 F HA 0.379 4.906 4.527 0.000 0.000 0.303 77 F C 0.983 176.782 175.800 -0.002 0.000 1.092 77 F CA -1.306 56.729 58.000 0.058 0.000 1.305 77 F CB -0.838 38.219 39.000 0.095 0.000 1.054 77 F HN -0.254 nan 8.300 nan 0.000 0.565 78 A N 0.267 123.162 122.820 0.124 0.000 2.520 78 A HA 0.424 4.744 4.320 0.000 0.000 0.245 78 A C 1.616 179.226 177.584 0.043 0.000 1.072 78 A CA 0.841 52.917 52.037 0.066 0.000 0.761 78 A CB -0.645 18.376 19.000 0.034 0.000 1.004 78 A HN 1.008 nan 8.150 nan 0.000 0.499 79 G N 0.867 109.680 108.800 0.021 0.000 2.179 79 G HA2 -0.147 3.813 3.960 0.000 0.000 0.260 79 G HA3 -0.147 3.813 3.960 0.000 0.000 0.260 79 G C 0.109 174.986 174.900 -0.039 0.000 0.977 79 G CA 0.255 45.354 45.100 -0.002 0.000 0.641 79 G HN 1.549 nan 8.290 nan 0.000 0.533 80 V N 1.326 121.199 119.914 -0.069 0.000 2.448 80 V HA 0.452 4.572 4.120 0.000 0.000 0.295 80 V C -0.117 175.832 176.094 -0.242 0.000 1.025 80 V CA -1.464 60.701 62.300 -0.225 0.000 0.859 80 V CB 1.736 33.346 31.823 -0.355 0.000 0.988 80 V HN 0.268 nan 8.190 nan 0.000 0.431 81 N N 2.793 121.337 118.700 -0.260 0.000 2.431 81 N HA 0.086 4.826 4.740 0.000 0.000 0.265 81 N C 0.748 176.113 175.510 -0.241 0.000 1.184 81 N CA 0.040 52.989 53.050 -0.168 0.000 0.943 81 N CB 1.242 39.597 38.487 -0.220 0.000 1.080 81 N HN 0.863 nan 8.380 nan 0.000 0.477 82 T N -1.343 113.222 114.554 0.018 0.000 3.843 82 T HA 0.124 4.474 4.350 0.000 0.000 0.227 82 T C 0.811 175.756 174.700 0.409 0.000 1.043 82 T CA -0.934 61.242 62.100 0.126 0.000 1.012 82 T CB -0.870 68.052 68.868 0.090 0.000 1.279 82 T HN 0.339 nan 8.240 nan 0.000 0.730 83 S N 1.033 116.845 115.700 0.187 0.000 2.589 83 S HA 0.093 4.563 4.470 0.000 0.000 0.265 83 S C 1.523 176.200 174.600 0.127 0.000 1.342 83 S CA -0.386 57.869 58.200 0.092 0.000 1.005 83 S CB 0.475 63.608 63.200 -0.112 0.000 0.909 83 S HN 0.445 nan 8.310 nan 0.000 0.555 84 T N 1.844 116.460 114.554 0.103 0.000 2.665 84 T HA -0.171 4.179 4.350 0.000 0.000 0.268 84 T C 1.914 176.539 174.700 -0.125 0.000 1.035 84 T CA 1.791 63.827 62.100 -0.108 0.000 1.151 84 T CB -0.577 68.332 68.868 0.068 0.000 0.862 84 T HN 0.886 nan 8.240 nan 0.000 0.438 85 E N 1.034 121.216 120.200 -0.031 0.000 2.110 85 E HA -0.147 4.203 4.350 0.000 0.000 0.193 85 E C 2.102 178.672 176.600 -0.049 0.000 0.988 85 E CA 1.037 57.422 56.400 -0.025 0.000 0.804 85 E CB -0.801 28.904 29.700 0.008 0.000 0.745 85 E HN 0.551 nan 8.360 nan 0.000 0.458 86 F N 2.159 122.018 119.950 -0.151 0.000 2.102 86 F HA -0.060 4.468 4.527 0.000 0.000 0.298 86 F C 2.235 177.893 175.800 -0.238 0.000 1.105 86 F CA 1.236 59.124 58.000 -0.186 0.000 1.239 86 F CB -0.210 38.694 39.000 -0.160 0.000 0.991 86 F HN -0.115 nan 8.300 nan 0.000 0.474 87 L N -0.061 120.995 121.223 -0.279 0.000 2.141 87 L HA -0.155 4.185 4.340 0.000 0.000 0.209 87 L C 2.791 179.437 176.870 -0.373 0.000 1.094 87 L CA 0.931 55.526 54.840 -0.408 0.000 0.763 87 L CB -1.212 40.622 42.059 -0.375 0.000 0.908 87 L HN 0.261 nan 8.230 nan 0.000 0.437 88 A N 0.472 123.115 122.820 -0.294 0.000 1.908 88 A HA -0.282 4.038 4.320 0.000 0.000 0.218 88 A C 2.427 179.885 177.584 -0.211 0.000 1.181 88 A CA 2.194 54.120 52.037 -0.185 0.000 0.627 88 A CB -0.458 18.497 19.000 -0.076 0.000 0.818 88 A HN 0.383 nan 8.150 nan 0.000 0.445 89 K N -0.334 119.794 120.400 -0.452 0.000 2.097 89 K HA -0.054 4.266 4.320 0.000 0.000 0.205 89 K C 1.787 178.080 176.600 -0.511 0.000 1.050 89 K CA 1.377 57.197 56.287 -0.780 0.000 0.938 89 K CB -0.260 31.466 32.500 -1.290 0.000 0.718 89 K HN 0.209 nan 8.250 nan 0.000 0.442 90 V N 1.773 121.353 119.914 -0.557 0.000 2.287 90 V HA -0.286 3.834 4.120 0.000 0.000 0.248 90 V C 2.309 178.298 176.094 -0.174 0.000 1.053 90 V CA 1.949 64.030 62.300 -0.365 0.000 1.027 90 V CB -0.337 31.270 31.823 -0.359 0.000 0.646 90 V HN 0.328 nan 8.190 nan 0.000 0.447 91 I N 0.154 120.628 120.570 -0.159 0.000 2.252 91 I HA -0.183 3.988 4.170 0.000 0.000 0.245 91 I C 2.633 178.720 176.117 -0.051 0.000 1.102 91 I CA 1.319 62.573 61.300 -0.077 0.000 1.385 91 I CB -0.584 37.372 38.000 -0.073 0.000 1.064 91 I HN 0.265 nan 8.210 nan 0.000 0.414 92 A N 0.522 123.313 122.820 -0.048 0.000 1.908 92 A HA -0.250 4.070 4.320 0.000 0.000 0.218 92 A C 1.969 179.563 177.584 0.016 0.000 1.181 92 A CA 2.167 54.211 52.037 0.011 0.000 0.627 92 A CB -0.598 18.506 19.000 0.174 0.000 0.818 92 A HN 0.331 nan 8.150 nan 0.000 0.445 93 D N -0.674 119.722 120.400 -0.007 0.000 2.144 93 D HA -0.088 4.552 4.640 0.000 0.000 0.200 93 D C 2.234 178.540 176.300 0.009 0.000 0.978 93 D CA 1.039 55.044 54.000 0.008 0.000 0.833 93 D CB -0.298 40.484 40.800 -0.031 0.000 0.961 93 D HN 0.455 nan 8.370 nan 0.000 0.470 94 R N 0.033 120.531 120.500 -0.003 0.000 2.092 94 R HA 0.033 4.373 4.340 0.000 0.000 0.231 94 R C 2.514 178.825 176.300 0.019 0.000 1.119 94 R CA 0.454 56.561 56.100 0.012 0.000 0.970 94 R CB -0.251 30.056 30.300 0.013 0.000 0.864 94 R HN 0.199 nan 8.270 nan 0.000 0.440 95 L N 0.218 121.452 121.223 0.019 0.000 2.046 95 L HA -0.174 4.166 4.340 0.000 0.000 0.208 95 L C 2.676 179.553 176.870 0.012 0.000 1.077 95 L CA 1.250 56.117 54.840 0.045 0.000 0.747 95 L CB -0.583 41.511 42.059 0.057 0.000 0.896 95 L HN 0.261 nan 8.230 nan 0.000 0.432 96 A N -0.119 122.680 122.820 -0.036 0.000 1.908 96 A HA -0.246 4.074 4.320 0.000 0.000 0.218 96 A C 2.135 179.600 177.584 -0.198 0.000 1.181 96 A CA 1.781 53.718 52.037 -0.167 0.000 0.627 96 A CB -0.499 18.447 19.000 -0.090 0.000 0.818 96 A HN 0.459 nan 8.150 nan 0.000 0.445 97 E N -0.563 119.629 120.200 -0.013 0.000 2.097 97 E HA -0.241 4.109 4.350 0.000 0.000 0.196 97 E C 2.325 178.948 176.600 0.038 0.000 1.000 97 E CA 1.469 57.905 56.400 0.059 0.000 0.804 97 E CB -0.195 29.540 29.700 0.058 0.000 0.740 97 E HN 0.580 nan 8.360 nan 0.000 0.454 98 R N 0.255 120.763 120.500 0.013 0.000 2.092 98 R HA -0.076 4.264 4.340 0.000 0.000 0.231 98 R C 2.474 178.777 176.300 0.005 0.000 1.119 98 R CA 0.849 56.961 56.100 0.019 0.000 0.970 98 R CB -0.255 30.061 30.300 0.027 0.000 0.864 98 R HN 0.027 nan 8.270 nan 0.000 0.440 99 V N 0.442 120.332 119.914 -0.039 0.000 2.287 99 V HA -0.288 3.832 4.120 0.000 0.000 0.248 99 V C 1.787 177.880 176.094 -0.001 0.000 1.053 99 V CA 2.008 64.273 62.300 -0.058 0.000 1.027 99 V CB -0.621 31.123 31.823 -0.131 0.000 0.646 99 V HN 0.427 nan 8.190 nan 0.000 0.447 100 H N -0.421 118.675 119.070 0.044 0.000 2.491 100 H HA -0.055 4.501 4.556 0.000 0.000 0.290 100 H C 2.039 177.381 175.328 0.023 0.000 1.050 100 H CA 0.887 56.954 56.048 0.032 0.000 1.309 100 H CB 0.094 29.876 29.762 0.033 0.000 1.392 100 H HN 0.370 nan 8.280 nan 0.000 0.554 101 K N -0.268 120.208 120.400 0.126 0.000 2.444 101 K HA 0.074 4.394 4.320 0.000 0.000 0.193 101 K C 1.003 177.632 176.600 0.049 0.000 1.024 101 K CA 0.473 56.804 56.287 0.074 0.000 1.077 101 K CB 0.875 33.408 32.500 0.054 0.000 0.833 101 K HN 0.416 nan 8.250 nan 0.000 0.517 102 G N 0.718 109.546 108.800 0.047 0.000 2.141 102 G HA2 -0.325 3.635 3.960 0.000 0.000 0.242 102 G HA3 -0.325 3.635 3.960 0.000 0.000 0.242 102 G C 0.821 175.725 174.900 0.007 0.000 0.982 102 G CA 0.256 45.371 45.100 0.025 0.000 0.662 102 G HN 0.361 nan 8.290 nan 0.000 0.527 103 A N -0.853 121.971 122.820 0.006 0.000 2.119 103 A HA 0.495 4.815 4.320 0.000 0.000 0.217 103 A C 1.853 179.422 177.584 -0.024 0.000 1.153 103 A CA 1.657 53.692 52.037 -0.004 0.000 0.692 103 A CB -0.085 18.918 19.000 0.005 0.000 0.799 103 A HN 0.851 nan 8.150 nan 0.000 0.458 104 L N -0.774 120.426 121.223 -0.039 0.000 2.818 104 L HA 0.445 4.785 4.340 0.000 0.000 0.243 104 L C 0.874 177.697 176.870 -0.079 0.000 1.185 104 L CA 0.979 55.769 54.840 -0.084 0.000 0.988 104 L CB -0.058 41.917 42.059 -0.139 0.000 1.292 104 L HN 0.499 nan 8.230 nan 0.000 0.519 105 G N -0.913 107.860 108.800 -0.046 0.000 2.663 105 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 105 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 105 G C 0.411 175.298 174.900 -0.022 0.000 1.246 105 G CA -0.668 44.410 45.100 -0.037 0.000 0.795 105 G HN -0.033 nan 8.290 nan 0.000 0.627 106 E N 0.492 120.683 120.200 -0.014 0.000 2.153 106 E HA -0.096 4.255 4.350 0.000 0.000 0.194 106 E C 2.702 179.300 176.600 -0.004 0.000 0.988 106 E CA 1.707 58.105 56.400 -0.003 0.000 0.811 106 E CB -0.561 29.138 29.700 -0.002 0.000 0.746 106 E HN 0.919 nan 8.360 nan 0.000 0.466 107 G N 1.363 110.153 108.800 -0.017 0.000 2.442 107 G HA2 -0.263 3.698 3.960 0.000 0.000 0.219 107 G HA3 -0.263 3.698 3.960 0.000 0.000 0.219 107 G C 1.695 176.586 174.900 -0.015 0.000 1.141 107 G CA 1.163 46.251 45.100 -0.020 0.000 0.763 107 G HN 0.391 nan 8.290 nan 0.000 0.554 108 A N 0.604 123.410 122.820 -0.024 0.000 2.125 108 A HA 0.035 4.355 4.320 0.000 0.000 0.219 108 A C 2.359 179.960 177.584 0.028 0.000 1.156 108 A CA 1.216 53.242 52.037 -0.018 0.000 0.671 108 A CB -0.323 18.645 19.000 -0.054 0.000 0.794 108 A HN 0.408 nan 8.150 nan 0.000 0.459 109 R N -0.736 119.788 120.500 0.040 0.000 2.193 109 R HA -0.101 4.239 4.340 0.000 0.000 0.229 109 R C 1.978 178.323 176.300 0.075 0.000 1.110 109 R CA 0.927 57.073 56.100 0.078 0.000 0.988 109 R CB -0.394 29.946 30.300 0.067 0.000 0.871 109 R HN 0.493 nan 8.270 nan 0.000 0.458 110 G N 0.792 109.622 108.800 0.050 0.000 2.920 110 G HA2 0.035 3.995 3.960 0.000 0.000 0.208 110 G HA3 0.035 3.995 3.960 0.000 0.000 0.208 110 G C 0.536 175.473 174.900 0.062 0.000 1.159 110 G CA -0.288 44.841 45.100 0.049 0.000 0.784 110 G HN 0.052 nan 8.290 nan 0.000 0.535 111 L N 0.620 121.887 121.223 0.073 0.000 2.485 111 L HA 0.207 4.547 4.340 0.000 0.000 0.275 111 L C 1.875 178.800 176.870 0.093 0.000 1.207 111 L CA -0.270 54.626 54.840 0.094 0.000 0.855 111 L CB 1.080 43.213 42.059 0.122 0.000 1.114 111 L HN 0.149 nan 8.230 nan 0.000 0.485 112 A N 2.643 125.517 122.820 0.089 0.000 1.975 112 A HA 0.403 4.724 4.320 0.000 0.000 0.215 112 A C 0.900 178.517 177.584 0.056 0.000 1.170 112 A CA 1.087 53.166 52.037 0.069 0.000 0.656 112 A CB -0.064 18.974 19.000 0.063 0.000 0.821 112 A HN 0.864 nan 8.150 nan 0.000 0.449 113 G N -1.836 106.997 108.800 0.056 0.000 2.495 113 G HA2 0.562 4.522 3.960 0.000 0.000 0.294 113 G HA3 0.562 4.522 3.960 0.000 0.000 0.294 113 G C -1.689 173.204 174.900 -0.011 0.000 1.397 113 G CA -0.052 45.057 45.100 0.015 0.000 0.790 113 G HN 1.086 nan 8.290 nan 0.000 0.486 114 L N -2.845 118.329 121.223 -0.082 0.000 2.465 114 L HA 0.978 5.318 4.340 0.000 0.000 0.257 114 L C -0.499 176.260 176.870 -0.185 0.000 0.988 114 L CA -0.870 53.859 54.840 -0.184 0.000 0.827 114 L CB 1.668 43.552 42.059 -0.291 0.000 1.397 114 L HN 0.538 nan 8.230 nan 0.000 0.410 115 T N 1.062 115.491 114.554 -0.208 0.000 2.861 115 T HA 0.785 5.135 4.350 0.000 0.000 0.287 115 T C -0.975 173.638 174.700 -0.145 0.000 1.003 115 T CA -0.533 61.476 62.100 -0.152 0.000 0.977 115 T CB 2.041 70.846 68.868 -0.106 0.000 0.996 115 T HN 0.557 nan 8.240 nan 0.000 0.448 116 V N 2.954 122.826 119.914 -0.070 0.000 2.495 116 V HA 0.602 4.722 4.120 0.000 0.000 0.298 116 V C -0.148 175.938 176.094 -0.012 0.000 1.031 116 V CA -0.618 61.651 62.300 -0.051 0.000 0.871 116 V CB 2.082 33.881 31.823 -0.040 0.000 0.988 116 V HN 1.012 nan 8.190 nan 0.000 0.432 117 T N 6.214 120.766 114.554 -0.002 0.000 2.812 117 T HA 0.656 5.006 4.350 0.000 0.000 0.282 117 T C -0.808 173.894 174.700 0.003 0.000 0.990 117 T CA -0.374 61.723 62.100 -0.006 0.000 0.960 117 T CB 1.248 70.121 68.868 0.008 0.000 0.948 117 T HN 0.209 nan 8.240 nan 0.000 0.438 118 L N 4.138 125.338 121.223 -0.038 0.000 2.313 118 L HA 0.393 4.733 4.340 0.000 0.000 0.283 118 L C 0.083 177.004 176.870 0.085 0.000 1.013 118 L CA -0.470 54.391 54.840 0.034 0.000 0.816 118 L CB 0.974 42.936 42.059 -0.162 0.000 1.236 118 L HN 0.644 nan 8.230 nan 0.000 0.419 119 H N 3.399 122.631 119.070 0.269 0.000 2.541 119 H HA 0.176 4.732 4.556 0.000 0.000 0.316 119 H C 0.251 175.810 175.328 0.385 0.000 1.043 119 H CA -0.203 56.034 56.048 0.314 0.000 1.232 119 H CB 1.830 31.672 29.762 0.133 0.000 1.406 119 H HN 0.720 nan 8.280 nan 0.000 0.469 120 E N 3.016 123.525 120.200 0.516 0.000 2.340 120 E HA -0.018 4.332 4.350 0.000 0.000 0.194 120 E C -0.076 176.684 176.600 0.266 0.000 0.996 120 E CA 0.217 56.865 56.400 0.414 0.000 0.869 120 E CB 0.633 30.633 29.700 0.501 0.000 0.835 120 E HN 0.617 nan 8.360 nan 0.000 0.493 121 S N -1.032 114.865 115.700 0.327 0.000 2.724 121 S HA 0.096 4.566 4.470 0.000 0.000 0.278 121 S C 0.608 175.438 174.600 0.384 0.000 1.190 121 S CA -0.262 58.133 58.200 0.324 0.000 0.860 121 S CB 0.370 63.768 63.200 0.330 0.000 1.206 121 S HN 0.314 nan 8.310 nan 0.000 0.507 122 H N 0.559 119.732 119.070 0.172 0.000 2.555 122 H HA 0.213 4.769 4.556 0.000 0.000 0.269 122 H C 1.346 176.850 175.328 0.294 0.000 0.988 122 H CA 1.426 57.574 56.048 0.167 0.000 1.178 122 H CB -0.646 29.173 29.762 0.096 0.000 1.373 122 H HN 0.789 nan 8.280 nan 0.000 0.588 123 V N -3.364 116.535 119.914 -0.026 0.000 3.330 123 V HA 0.778 4.898 4.120 0.000 0.000 0.309 123 V C 0.548 176.702 176.094 0.099 0.000 1.481 123 V CA -0.113 62.179 62.300 -0.014 0.000 1.068 123 V CB -0.185 31.448 31.823 -0.317 0.000 0.935 123 V HN 0.602 nan 8.190 nan 0.000 0.453 124 A N 0.921 123.912 122.820 0.284 0.000 2.459 124 A HA 0.839 5.159 4.320 0.000 0.000 0.296 124 A C -1.333 176.489 177.584 0.396 0.000 1.039 124 A CA -0.414 51.700 52.037 0.130 0.000 0.698 124 A CB 1.176 20.234 19.000 0.096 0.000 1.261 124 A HN 1.165 nan 8.150 nan 0.000 0.405 125 W N 0.360 121.665 121.300 0.009 0.000 3.074 125 W HA 0.845 5.505 4.660 0.000 0.000 0.332 125 W C -0.488 175.977 176.519 -0.091 0.000 1.253 125 W CA -0.458 56.836 57.345 -0.086 0.000 1.180 125 W CB 1.220 30.482 29.460 -0.330 0.000 1.445 125 W HN 1.299 nan 8.180 nan 0.000 0.573 126 A N 1.613 124.475 122.820 0.070 0.000 2.556 126 A HA 0.908 5.228 4.320 0.000 0.000 0.294 126 A C -0.763 176.830 177.584 0.016 0.000 1.091 126 A CA -0.319 51.716 52.037 -0.004 0.000 0.704 126 A CB 1.617 20.609 19.000 -0.013 0.000 1.300 126 A HN 1.449 nan 8.150 nan 0.000 0.406 127 S N -0.248 115.466 115.700 0.022 0.000 2.588 127 S HA 0.768 5.238 4.470 0.000 0.000 0.275 127 S C -1.425 173.230 174.600 0.092 0.000 1.130 127 S CA -0.556 57.668 58.200 0.039 0.000 0.855 127 S CB 1.551 64.773 63.200 0.037 0.000 1.116 127 S HN 1.596 nan 8.310 nan 0.000 0.472 128 Y N 0.819 121.079 120.300 -0.066 0.000 2.373 128 Y HA 0.628 5.178 4.550 0.000 0.000 0.336 128 Y C -0.782 175.079 175.900 -0.066 0.000 0.979 128 Y CA -0.560 57.500 58.100 -0.068 0.000 1.080 128 Y CB 1.736 40.141 38.460 -0.091 0.000 1.190 128 Y HN 1.011 nan 8.280 nan 0.000 0.446 129 E N 6.589 126.420 120.200 -0.615 0.000 2.199 129 E HA 0.657 5.007 4.350 0.000 0.000 0.269 129 E C -1.348 174.820 176.600 -0.720 0.000 0.899 129 E CA -0.887 55.218 56.400 -0.492 0.000 0.772 129 E CB 1.268 30.810 29.700 -0.263 0.000 1.155 129 E HN 0.821 nan 8.360 nan 0.000 0.408 130 R N 1.848 122.082 120.500 -0.443 0.000 2.764 130 R HA 0.763 5.103 4.340 0.000 0.000 0.270 130 R C -1.230 174.999 176.300 -0.118 0.000 1.014 130 R CA -0.976 54.953 56.100 -0.285 0.000 0.904 130 R CB 1.097 31.290 30.300 -0.178 0.000 1.236 130 R HN 0.395 nan 8.270 nan 0.000 0.466 131 A N 1.895 124.684 122.820 -0.052 0.000 2.313 131 A HA 0.604 4.924 4.320 0.000 0.000 0.261 131 A C -0.360 177.255 177.584 0.052 0.000 1.090 131 A CA -0.628 51.409 52.037 0.001 0.000 0.807 131 A CB 0.364 19.372 19.000 0.013 0.000 1.055 131 A HN 0.575 nan 8.150 nan 0.000 0.492 132 L N 0.000 121.273 121.223 0.084 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.946 54.840 0.176 0.000 0.813 132 L CB 0.000 42.125 42.059 0.110 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502