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 1tc5_1_A DATA FIRST_RESID 8 DATA SEQUENCE HMTIRVMLQA MDQGHLLVNN VDKYVRAGRG VMVYIAFLSD RDSAPITDEA DATA SEQUENCE LRHAVGVLLH TKIFTHFSPE KMINQPQSLE ECPEMDILIV PQASLGGKVK DATA SEQUENCE GRSVQFHQLV AKDVGAALYD RFCHFVRVAR GVDESRVDAN GAPRSEGDAP DATA SEQUENCE KAEGWIKYNS RVISGTFGNR QGLRFESEGP FTHMFDI 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.362 175.328 0.056 0.000 0.993 8 H CA 0.000 56.073 56.048 0.041 0.000 1.023 8 H CB 0.000 29.784 29.762 0.036 0.000 1.292 9 M N 1.924 121.685 119.600 0.267 0.000 2.211 9 M HA 0.347 4.827 4.480 0.000 0.000 0.356 9 M C -0.450 175.944 176.300 0.157 0.000 1.216 9 M CA -0.010 55.409 55.300 0.199 0.000 1.134 9 M CB 1.267 33.958 32.600 0.153 0.000 1.564 9 M HN 0.737 nan 8.290 nan 0.000 0.463 10 T N 4.411 119.061 114.554 0.161 0.000 2.795 10 T HA 0.534 4.884 4.350 0.000 0.000 0.282 10 T C -0.062 174.703 174.700 0.109 0.000 0.980 10 T CA -0.481 61.684 62.100 0.108 0.000 1.012 10 T CB 0.651 69.588 68.868 0.114 0.000 0.936 10 T HN 0.440 nan 8.240 nan 0.000 0.457 11 I N 3.370 123.990 120.570 0.083 0.000 2.297 11 I HA 0.355 4.525 4.170 0.000 0.000 0.291 11 I C 0.589 176.675 176.117 -0.052 0.000 1.033 11 I CA -0.502 60.793 61.300 -0.009 0.000 1.253 11 I CB 0.699 38.726 38.000 0.045 0.000 1.396 11 I HN 0.325 nan 8.210 nan 0.000 0.476 12 R N 7.034 127.466 120.500 -0.114 0.000 2.265 12 R HA 0.640 4.980 4.340 0.000 0.000 0.319 12 R C -1.095 175.141 176.300 -0.107 0.000 1.006 12 R CA -0.511 55.553 56.100 -0.059 0.000 0.880 12 R CB 1.148 31.428 30.300 -0.033 0.000 1.077 12 R HN 0.526 nan 8.270 nan 0.000 0.454 13 V N 2.514 122.405 119.914 -0.038 0.000 2.656 13 V HA 0.592 4.712 4.120 0.000 0.000 0.307 13 V C -0.494 175.565 176.094 -0.059 0.000 1.051 13 V CA -1.165 61.108 62.300 -0.046 0.000 0.893 13 V CB 2.052 33.868 31.823 -0.011 0.000 0.999 13 V HN 0.633 nan 8.190 nan 0.000 0.426 14 M N 5.437 125.008 119.600 -0.048 0.000 2.238 14 M HA 0.660 5.140 4.480 0.000 0.000 0.350 14 M C -0.875 175.329 176.300 -0.159 0.000 1.138 14 M CA -0.533 54.696 55.300 -0.120 0.000 1.040 14 M CB 1.016 33.554 32.600 -0.104 0.000 1.639 14 M HN 0.661 nan 8.290 nan 0.000 0.451 15 L N 3.065 124.207 121.223 -0.135 0.000 2.381 15 L HA 0.553 4.893 4.340 0.000 0.000 0.274 15 L C -0.390 176.548 176.870 0.114 0.000 0.988 15 L CA -0.540 54.307 54.840 0.012 0.000 0.824 15 L CB 1.961 44.106 42.059 0.142 0.000 1.263 15 L HN 0.648 nan 8.230 nan 0.000 0.410 16 Q N 1.859 121.631 119.800 -0.047 0.000 2.375 16 Q HA 0.643 4.983 4.340 0.000 0.000 0.271 16 Q C -0.571 175.315 176.000 -0.191 0.000 1.074 16 Q CA -0.922 54.862 55.803 -0.032 0.000 0.808 16 Q CB 2.999 31.659 28.738 -0.129 0.000 1.327 16 Q HN 0.762 nan 8.270 nan 0.000 0.441 17 A N 2.937 125.647 122.820 -0.183 0.000 2.476 17 A HA 0.221 4.542 4.320 0.000 0.000 0.275 17 A C -0.303 177.300 177.584 0.031 0.000 1.133 17 A CA 0.237 52.229 52.037 -0.074 0.000 0.797 17 A CB -0.254 18.908 19.000 0.271 0.000 1.081 17 A HN 0.786 nan 8.150 nan 0.000 0.510 18 M N 2.608 122.227 119.600 0.032 0.000 2.264 18 M HA 0.291 4.771 4.480 0.000 0.000 0.352 18 M C 0.252 176.408 176.300 -0.240 0.000 1.173 18 M CA -0.268 55.019 55.300 -0.022 0.000 1.075 18 M CB 1.331 34.043 32.600 0.186 0.000 1.621 18 M HN 0.805 nan 8.290 nan 0.000 0.457 19 D N 1.495 121.705 120.400 -0.315 0.000 2.566 19 D HA 0.097 4.737 4.640 0.000 0.000 0.253 19 D C -0.422 175.802 176.300 -0.127 0.000 0.992 19 D CA 1.111 55.004 54.000 -0.179 0.000 0.940 19 D CB 0.804 41.516 40.800 -0.146 0.000 1.095 19 D HN 0.539 nan 8.370 nan 0.000 0.480 20 Q N -0.481 119.189 119.800 -0.216 0.000 2.359 20 Q HA 0.636 4.976 4.340 0.000 0.000 0.274 20 Q C -0.729 175.128 176.000 -0.238 0.000 1.074 20 Q CA -0.829 54.836 55.803 -0.230 0.000 0.810 20 Q CB 2.222 30.837 28.738 -0.205 0.000 1.342 20 Q HN 0.190 nan 8.270 nan 0.000 0.427 21 G N 1.219 109.865 108.800 -0.257 0.000 2.667 21 G HA2 0.660 4.620 3.960 0.000 0.000 0.298 21 G HA3 0.660 4.620 3.960 0.000 0.000 0.298 21 G C -1.351 173.303 174.900 -0.409 0.000 1.377 21 G CA -0.366 44.639 45.100 -0.159 0.000 0.964 21 G HN 0.482 nan 8.290 nan 0.000 0.493 22 H N 1.020 120.170 119.070 0.133 0.000 2.658 22 H HA 0.479 5.035 4.556 0.000 0.000 0.337 22 H C -1.314 174.183 175.328 0.281 0.000 1.009 22 H CA -0.584 55.559 56.048 0.157 0.000 1.231 22 H CB 2.514 32.285 29.762 0.015 0.000 1.508 22 H HN 0.384 nan 8.280 nan 0.000 0.517 23 L N 3.957 125.413 121.223 0.387 0.000 2.356 23 L HA 0.295 4.636 4.340 0.000 0.000 0.277 23 L C -1.085 175.880 176.870 0.157 0.000 0.996 23 L CA -0.848 54.156 54.840 0.274 0.000 0.822 23 L CB 1.574 43.732 42.059 0.165 0.000 1.256 23 L HN 0.452 nan 8.230 nan 0.000 0.413 24 L N 5.826 127.022 121.223 -0.045 0.000 2.410 24 L HA 0.284 4.624 4.340 0.000 0.000 0.273 24 L C 0.727 177.479 176.870 -0.197 0.000 1.144 24 L CA 0.525 55.102 54.840 -0.439 0.000 0.863 24 L CB 1.221 42.973 42.059 -0.511 0.000 1.140 24 L HN 0.639 nan 8.230 nan 0.000 0.463 25 V N 0.871 120.677 119.914 -0.179 0.000 3.645 25 V HA 0.290 4.410 4.120 0.000 0.000 0.275 25 V C 0.812 176.860 176.094 -0.077 0.000 1.356 25 V CA 0.712 62.965 62.300 -0.078 0.000 1.051 25 V CB -0.194 31.615 31.823 -0.023 0.000 0.828 25 V HN 0.909 nan 8.190 nan 0.000 0.441 26 N N -0.313 118.319 118.700 -0.113 0.000 2.200 26 N HA 0.148 4.889 4.740 0.000 0.000 0.224 26 N C 0.494 175.950 175.510 -0.089 0.000 1.179 26 N CA 0.202 53.203 53.050 -0.082 0.000 0.877 26 N CB -0.354 38.094 38.487 -0.064 0.000 1.072 26 N HN 0.374 nan 8.380 nan 0.000 0.519 27 N N -1.120 117.512 118.700 -0.113 0.000 2.900 27 N HA -0.147 4.593 4.740 0.000 0.000 0.240 27 N C 0.092 175.547 175.510 -0.092 0.000 0.953 27 N CA 1.157 54.147 53.050 -0.100 0.000 0.950 27 N CB -1.106 37.336 38.487 -0.074 0.000 1.102 27 N HN 0.307 nan 8.380 nan 0.000 0.593 28 V N -0.372 119.477 119.914 -0.109 0.000 4.213 28 V HA 0.187 4.307 4.120 0.000 0.000 0.179 28 V C 0.999 177.042 176.094 -0.086 0.000 1.148 28 V CA 1.132 63.388 62.300 -0.073 0.000 1.346 28 V CB 0.355 32.150 31.823 -0.047 0.000 1.703 28 V HN 0.313 nan 8.190 nan 0.000 0.525 29 D N -0.783 119.560 120.400 -0.095 0.000 2.567 29 D HA 0.061 4.701 4.640 0.000 0.000 0.268 29 D C 0.232 176.509 176.300 -0.037 0.000 1.448 29 D CA -0.188 53.794 54.000 -0.030 0.000 0.811 29 D CB 0.103 40.944 40.800 0.068 0.000 1.192 29 D HN 0.372 nan 8.370 nan 0.000 0.488 30 K N 0.978 121.286 120.400 -0.153 0.000 2.262 30 K HA 0.306 4.626 4.320 0.000 0.000 0.282 30 K C -1.354 175.121 176.600 -0.208 0.000 1.066 30 K CA -0.403 55.840 56.287 -0.074 0.000 0.901 30 K CB 0.537 33.010 32.500 -0.045 0.000 1.089 30 K HN -0.147 nan 8.250 nan 0.000 0.476 31 Y N 2.473 122.793 120.300 0.034 0.000 2.377 31 Y HA 0.282 4.832 4.550 0.000 0.000 0.339 31 Y C 0.126 176.070 175.900 0.074 0.000 1.011 31 Y CA -0.947 57.190 58.100 0.063 0.000 1.093 31 Y CB 1.792 40.297 38.460 0.075 0.000 1.201 31 Y HN 0.282 nan 8.280 nan 0.000 0.455 32 V N 0.851 120.896 119.914 0.219 0.000 2.630 32 V HA 0.717 4.837 4.120 0.000 0.000 0.305 32 V C -0.436 175.759 176.094 0.167 0.000 1.046 32 V CA -1.251 61.142 62.300 0.155 0.000 0.934 32 V CB 1.760 33.642 31.823 0.097 0.000 1.003 32 V HN 0.772 nan 8.190 nan 0.000 0.451 33 R N 2.022 122.585 120.500 0.105 0.000 2.711 33 R HA 0.877 5.217 4.340 0.000 0.000 0.284 33 R C -0.606 175.680 176.300 -0.022 0.000 0.968 33 R CA -0.428 55.694 56.100 0.037 0.000 0.924 33 R CB 2.256 32.581 30.300 0.043 0.000 1.162 33 R HN 1.081 nan 8.270 nan 0.000 0.465 34 A N 0.925 123.697 122.820 -0.079 0.000 2.454 34 A HA 0.766 5.086 4.320 0.000 0.000 0.302 34 A C -0.178 177.320 177.584 -0.143 0.000 1.079 34 A CA -0.520 51.473 52.037 -0.073 0.000 0.731 34 A CB 1.832 20.825 19.000 -0.011 0.000 1.299 34 A HN 0.773 nan 8.150 nan 0.000 0.413 35 G N -0.158 108.565 108.800 -0.129 0.000 2.773 35 G HA2 0.478 4.438 3.960 0.000 0.000 0.186 35 G HA3 0.478 4.438 3.960 0.000 0.000 0.186 35 G C 0.196 175.079 174.900 -0.028 0.000 1.411 35 G CA -0.694 44.307 45.100 -0.165 0.000 1.054 35 G HN 0.895 nan 8.290 nan 0.000 0.579 36 R N -0.360 120.192 120.500 0.087 0.000 2.537 36 R HA 0.483 4.823 4.340 0.000 0.000 0.280 36 R C 0.562 176.922 176.300 0.100 0.000 1.058 36 R CA 1.236 57.413 56.100 0.129 0.000 1.057 36 R CB 0.204 30.658 30.300 0.256 0.000 0.973 36 R HN 0.870 nan 8.270 nan 0.000 0.438 37 G N 1.565 110.473 108.800 0.180 0.000 2.591 37 G HA2 0.124 4.084 3.960 0.000 0.000 0.104 37 G HA3 0.124 4.084 3.960 0.000 0.000 0.104 37 G C -1.697 173.351 174.900 0.247 0.000 1.097 37 G CA -0.325 44.858 45.100 0.138 0.000 1.076 37 G HN 0.525 nan 8.290 nan 0.000 0.485 38 V N 1.205 121.179 119.914 0.100 0.000 2.588 38 V HA 0.684 4.804 4.120 0.000 0.000 0.304 38 V C -0.164 175.964 176.094 0.057 0.000 1.042 38 V CA -0.361 61.961 62.300 0.038 0.000 0.877 38 V CB 1.686 33.552 31.823 0.072 0.000 0.996 38 V HN 0.815 nan 8.190 nan 0.000 0.425 39 M N 5.293 124.911 119.600 0.030 0.000 2.113 39 M HA 0.607 5.087 4.480 0.000 0.000 0.352 39 M C -1.420 174.836 176.300 -0.075 0.000 1.170 39 M CA -0.308 54.988 55.300 -0.007 0.000 1.053 39 M CB 1.187 33.720 32.600 -0.112 0.000 1.601 39 M HN 0.478 nan 8.290 nan 0.000 0.459 40 V N 6.395 126.336 119.914 0.046 0.000 2.384 40 V HA 0.365 4.485 4.120 0.000 0.000 0.287 40 V C -0.993 175.228 176.094 0.212 0.000 1.020 40 V CA -0.697 61.656 62.300 0.089 0.000 0.850 40 V CB 1.083 33.019 31.823 0.187 0.000 0.987 40 V HN 0.605 nan 8.190 nan 0.000 0.436 41 Y N 4.970 125.253 120.300 -0.029 0.000 2.320 41 Y HA 0.659 5.209 4.550 0.000 0.000 0.334 41 Y C 0.127 175.970 175.900 -0.096 0.000 1.055 41 Y CA -1.553 56.513 58.100 -0.056 0.000 1.143 41 Y CB 1.489 39.900 38.460 -0.083 0.000 1.193 41 Y HN 0.535 nan 8.280 nan 0.000 0.477 42 I N 2.292 122.868 120.570 0.011 0.000 2.582 42 I HA 0.829 4.999 4.170 0.000 0.000 0.292 42 I C -1.336 174.590 176.117 -0.319 0.000 1.066 42 I CA -0.589 60.577 61.300 -0.224 0.000 1.053 42 I CB 1.573 39.360 38.000 -0.354 0.000 1.241 42 I HN 0.653 nan 8.210 nan 0.000 0.421 43 A N 6.107 128.656 122.820 -0.451 0.000 2.475 43 A HA 0.794 5.114 4.320 0.000 0.000 0.301 43 A C -1.856 175.407 177.584 -0.534 0.000 1.059 43 A CA -0.351 51.472 52.037 -0.357 0.000 0.710 43 A CB 1.055 19.976 19.000 -0.133 0.000 1.288 43 A HN 0.532 nan 8.150 nan 0.000 0.408 44 F N 1.706 121.675 119.950 0.032 0.000 2.427 44 F HA 0.622 5.150 4.527 0.001 0.000 0.348 44 F C -0.033 175.801 175.800 0.057 0.000 1.125 44 F CA -0.394 57.629 58.000 0.037 0.000 0.989 44 F CB 1.510 40.534 39.000 0.039 0.000 1.165 44 F HN 0.362 nan 8.300 nan 0.000 0.442 45 L N 1.949 123.290 121.223 0.197 0.000 2.319 45 L HA 0.805 5.145 4.340 0.000 0.000 0.267 45 L C -0.218 176.745 176.870 0.155 0.000 1.011 45 L CA -0.865 54.066 54.840 0.151 0.000 0.818 45 L CB 2.265 44.391 42.059 0.113 0.000 1.316 45 L HN 0.557 nan 8.230 nan 0.000 0.432 46 S N -0.375 115.406 115.700 0.135 0.000 2.535 46 S HA 0.332 4.803 4.470 0.000 0.000 0.272 46 S C -1.584 173.076 174.600 0.100 0.000 1.149 46 S CA -0.811 57.462 58.200 0.122 0.000 0.888 46 S CB 1.614 64.881 63.200 0.112 0.000 1.110 46 S HN 0.627 nan 8.310 nan 0.000 0.463 47 D N 2.165 122.614 120.400 0.082 0.000 2.354 47 D HA 0.323 4.963 4.640 0.000 0.000 0.247 47 D C 1.643 177.972 176.300 0.049 0.000 1.138 47 D CA -0.260 53.773 54.000 0.055 0.000 0.958 47 D CB 0.576 41.392 40.800 0.026 0.000 1.144 47 D HN 0.642 nan 8.370 nan 0.000 0.458 48 R N 0.530 121.050 120.500 0.034 0.000 2.105 48 R HA -0.111 4.229 4.340 0.000 0.000 0.239 48 R C 1.496 177.808 176.300 0.021 0.000 1.135 48 R CA 2.363 58.478 56.100 0.025 0.000 0.967 48 R CB -1.762 nan 30.300 nan 0.000 0.861 48 R HN 0.757 nan 8.270 nan 0.000 0.442 49 D N 0.386 120.795 120.400 0.016 0.000 2.615 49 D HA 0.383 5.023 4.640 0.000 0.000 0.236 49 D C 0.448 176.757 176.300 0.015 0.000 1.233 49 D CA 0.321 54.328 54.000 0.011 0.000 0.829 49 D CB -0.124 nan 40.800 nan 0.000 1.024 49 D HN 0.721 nan 8.370 nan 0.000 0.490 50 S N -0.830 114.889 115.700 0.030 0.000 2.554 50 S HA 0.718 5.189 4.470 0.000 0.000 0.278 50 S C 0.503 175.137 174.600 0.057 0.000 1.242 50 S CA -0.110 58.119 58.200 0.048 0.000 1.051 50 S CB 1.757 65.003 63.200 0.076 0.000 0.986 50 S HN 0.871 nan 8.310 nan 0.000 0.502 51 A N 3.652 126.512 122.820 0.066 0.000 2.407 51 A HA 0.612 4.933 4.320 0.000 0.000 0.248 51 A C -1.971 175.654 177.584 0.069 0.000 1.082 51 A CA -1.403 50.670 52.037 0.060 0.000 0.785 51 A CB -0.656 nan 19.000 nan 0.000 1.020 51 A HN 0.772 nan 8.150 nan 0.000 0.489 52 P HA 0.296 nan 4.420 nan 0.000 0.274 52 P C -0.694 176.638 177.300 0.053 0.000 1.231 52 P CA -0.184 62.944 63.100 0.047 0.000 0.790 52 P CB 0.512 32.229 31.700 0.028 0.000 0.951 53 I N 1.804 122.405 120.570 0.053 0.000 2.436 53 I HA 0.060 4.230 4.170 0.000 0.000 0.289 53 I C 1.677 177.832 176.117 0.063 0.000 1.083 53 I CA -0.017 61.325 61.300 0.070 0.000 1.372 53 I CB 0.161 38.211 38.000 0.084 0.000 1.408 53 I HN 0.406 nan 8.210 nan 0.000 0.516 54 T N 0.580 115.179 114.554 0.075 0.000 2.732 54 T HA 0.116 4.466 4.350 0.000 0.000 0.287 54 T C 0.841 175.619 174.700 0.130 0.000 0.993 54 T CA -0.556 61.592 62.100 0.080 0.000 0.966 54 T CB 0.993 69.898 68.868 0.062 0.000 1.047 54 T HN 0.460 nan 8.240 nan 0.000 0.527 55 D N 0.598 121.088 120.400 0.149 0.000 2.144 55 D HA 0.036 4.676 4.640 0.000 0.000 0.200 55 D C 2.625 179.009 176.300 0.141 0.000 0.978 55 D CA 1.729 55.877 54.000 0.246 0.000 0.833 55 D CB -0.699 40.254 40.800 0.254 0.000 0.961 55 D HN 0.877 nan 8.370 nan 0.000 0.470 56 E N 0.714 120.958 120.200 0.074 0.000 2.110 56 E HA -0.048 4.303 4.350 0.000 0.000 0.193 56 E C 2.056 178.701 176.600 0.075 0.000 0.988 56 E CA 1.506 57.926 56.400 0.033 0.000 0.804 56 E CB -0.773 28.938 29.700 0.018 0.000 0.745 56 E HN 0.326 nan 8.360 nan 0.000 0.458 57 A N 0.063 122.945 122.820 0.103 0.000 1.929 57 A HA 0.165 4.486 4.320 0.000 0.000 0.216 57 A C 2.467 180.191 177.584 0.234 0.000 1.176 57 A CA 1.216 53.339 52.037 0.142 0.000 0.628 57 A CB -0.246 18.817 19.000 0.105 0.000 0.816 57 A HN 0.446 nan 8.150 nan 0.000 0.444 58 L N -1.013 120.368 121.223 0.263 0.000 2.046 58 L HA -0.165 4.175 4.340 0.000 0.000 0.208 58 L C 2.889 179.952 176.870 0.323 0.000 1.077 58 L CA 1.281 56.356 54.840 0.392 0.000 0.747 58 L CB -0.372 42.007 42.059 0.534 0.000 0.896 58 L HN 0.376 nan 8.230 nan 0.000 0.432 59 R N -1.383 119.176 120.500 0.099 0.000 2.115 59 R HA -0.186 4.155 4.340 0.000 0.000 0.230 59 R C 2.287 178.578 176.300 -0.015 0.000 1.111 59 R CA 1.036 57.045 56.100 -0.151 0.000 0.976 59 R CB -0.478 29.607 30.300 -0.360 0.000 0.870 59 R HN 0.498 nan 8.270 nan 0.000 0.445 60 H N 0.477 119.547 119.070 0.000 0.000 2.353 60 H HA -0.065 4.491 4.556 0.000 0.000 0.300 60 H C 1.696 177.055 175.328 0.052 0.000 1.090 60 H CA 1.715 57.776 56.048 0.022 0.000 1.327 60 H CB 0.203 29.981 29.762 0.027 0.000 1.383 60 H HN 0.216 nan 8.280 nan 0.000 0.508 61 A N 0.626 123.482 122.820 0.061 0.000 1.969 61 A HA -0.056 4.264 4.320 0.000 0.000 0.218 61 A C 2.801 180.442 177.584 0.095 0.000 1.169 61 A CA 1.267 53.349 52.037 0.076 0.000 0.635 61 A CB -0.719 18.458 19.000 0.295 0.000 0.810 61 A HN 0.315 nan 8.150 nan 0.000 0.445 62 V N -0.139 119.822 119.914 0.078 0.000 2.427 62 V HA -0.150 3.970 4.120 0.000 0.000 0.248 62 V C 2.792 178.755 176.094 -0.218 0.000 1.051 62 V CA 1.807 64.066 62.300 -0.067 0.000 1.048 62 V CB -1.308 30.406 31.823 -0.182 0.000 0.666 62 V HN 0.600 nan 8.190 nan 0.000 0.456 63 G N -0.187 108.440 108.800 -0.288 0.000 2.422 63 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 63 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 63 G C 1.665 176.316 174.900 -0.416 0.000 1.146 63 G CA 1.242 46.021 45.100 -0.534 0.000 0.769 63 G HN 0.383 nan 8.290 nan 0.000 0.547 64 V N 0.738 120.487 119.914 -0.275 0.000 2.295 64 V HA -0.136 3.984 4.120 0.000 0.000 0.246 64 V C 2.679 178.730 176.094 -0.072 0.000 1.049 64 V CA 1.643 63.831 62.300 -0.186 0.000 1.024 64 V CB -0.487 31.202 31.823 -0.223 0.000 0.648 64 V HN 0.369 nan 8.190 nan 0.000 0.447 65 L N -0.387 120.827 121.223 -0.014 0.000 2.042 65 L HA -0.166 4.174 4.340 0.000 0.000 0.210 65 L C 2.058 178.935 176.870 0.013 0.000 1.076 65 L CA 2.097 56.980 54.840 0.072 0.000 0.749 65 L CB -0.381 41.757 42.059 0.132 0.000 0.893 65 L HN 0.232 nan 8.230 nan 0.000 0.432 66 L N -2.361 118.781 121.223 -0.135 0.000 2.298 66 L HA -0.002 4.339 4.340 0.000 0.000 0.209 66 L C 2.111 178.949 176.870 -0.053 0.000 1.084 66 L CA 0.507 55.268 54.840 -0.131 0.000 0.816 66 L CB -0.456 41.462 42.059 -0.235 0.000 0.967 66 L HN 0.347 nan 8.230 nan 0.000 0.460 67 H N -1.262 117.800 119.070 -0.012 0.000 2.547 67 H HA 0.083 4.639 4.556 0.000 0.000 0.272 67 H C 0.419 175.732 175.328 -0.025 0.000 0.971 67 H CA -0.114 55.920 56.048 -0.022 0.000 1.245 67 H CB 0.352 30.088 29.762 -0.045 0.000 1.440 67 H HN 0.099 nan 8.280 nan 0.000 0.540 68 T N 2.184 116.779 114.554 0.068 0.000 2.851 68 T HA 0.088 4.438 4.350 0.000 0.000 0.298 68 T C 0.153 174.850 174.700 -0.005 0.000 0.977 68 T CA -0.319 61.779 62.100 -0.002 0.000 1.126 68 T CB 0.972 69.802 68.868 -0.064 0.000 0.916 68 T HN 0.183 nan 8.240 nan 0.000 0.529 69 K N 3.651 124.033 120.400 -0.029 0.000 2.292 69 K HA 0.315 4.635 4.320 0.000 0.000 0.290 69 K C 0.329 176.841 176.600 -0.146 0.000 1.083 69 K CA -0.096 56.166 56.287 -0.043 0.000 0.918 69 K CB 0.444 32.931 32.500 -0.021 0.000 1.089 69 K HN 0.561 nan 8.250 nan 0.000 0.473 70 I N 1.540 121.950 120.570 -0.266 0.000 3.518 70 I HA 0.113 4.283 4.170 0.000 0.000 0.260 70 I C 0.051 175.776 176.117 -0.654 0.000 1.148 70 I CA -0.057 60.848 61.300 -0.660 0.000 1.440 70 I CB 0.261 37.608 38.000 -1.088 0.000 1.485 70 I HN 0.280 nan 8.210 nan 0.000 0.456 71 F N 1.133 120.914 119.950 -0.281 0.000 2.399 71 F HA 0.274 4.801 4.527 0.000 0.000 0.328 71 F C 1.361 176.855 175.800 -0.509 0.000 1.084 71 F CA -0.649 57.130 58.000 -0.369 0.000 1.053 71 F CB 1.082 39.614 39.000 -0.780 0.000 1.209 71 F HN -0.088 nan 8.300 nan 0.000 0.502 72 T N -4.164 110.336 114.554 -0.089 0.000 3.044 72 T HA 0.031 4.381 4.350 0.000 0.000 0.260 72 T C 0.934 175.587 174.700 -0.078 0.000 1.019 72 T CA 0.351 62.390 62.100 -0.101 0.000 0.921 72 T CB -0.654 68.189 68.868 -0.040 0.000 1.053 72 T HN 0.815 nan 8.240 nan 0.000 0.533 73 H N -0.858 118.139 119.070 -0.123 0.000 2.586 73 H HA 0.283 4.839 4.556 0.000 0.000 0.273 73 H C 0.800 176.193 175.328 0.108 0.000 0.997 73 H CA -0.491 55.551 56.048 -0.010 0.000 1.177 73 H CB -0.190 29.585 29.762 0.022 0.000 1.471 73 H HN 0.204 nan 8.280 nan 0.000 0.538 74 F N 2.459 122.433 119.950 0.039 0.000 2.234 74 F HA 0.021 4.548 4.527 0.001 0.000 0.299 74 F C 0.939 176.761 175.800 0.036 0.000 1.087 74 F CA 0.457 58.482 58.000 0.043 0.000 1.340 74 F CB -0.193 38.758 39.000 -0.080 0.000 1.031 74 F HN 0.058 nan 8.300 nan 0.000 0.500 75 S N 1.492 117.326 115.700 0.223 0.000 2.060 75 S HA 0.221 4.691 4.470 0.000 0.000 0.156 75 S C -1.735 172.932 174.600 0.112 0.000 1.690 75 S CA -0.963 57.322 58.200 0.142 0.000 1.238 75 S CB 1.041 64.309 63.200 0.114 0.000 1.150 75 S HN -0.027 nan 8.310 nan 0.000 0.437 76 P HA -0.172 nan 4.420 nan 0.000 0.221 76 P C 1.379 178.718 177.300 0.064 0.000 1.145 76 P CA 1.037 64.190 63.100 0.089 0.000 0.795 76 P CB 0.175 31.932 31.700 0.094 0.000 0.775 77 E N 0.322 120.565 120.200 0.070 0.000 2.478 77 E HA -0.101 4.249 4.350 0.000 0.000 0.198 77 E C 0.242 176.869 176.600 0.044 0.000 1.046 77 E CA 0.613 57.045 56.400 0.054 0.000 0.870 77 E CB -0.370 29.367 29.700 0.062 0.000 0.818 77 E HN 0.046 nan 8.360 nan 0.000 0.527 78 K N 0.822 121.250 120.400 0.046 0.000 2.322 78 K HA 0.099 4.419 4.320 0.000 0.000 0.283 78 K C 0.753 177.368 176.600 0.026 0.000 1.042 78 K CA -0.198 56.111 56.287 0.036 0.000 0.958 78 K CB 0.844 33.367 32.500 0.039 0.000 0.984 78 K HN -0.027 nan 8.250 nan 0.000 0.473 79 M N 3.577 123.189 119.600 0.021 0.000 2.065 79 M HA 0.013 4.493 4.480 0.000 0.000 0.259 79 M C -0.087 176.220 176.300 0.011 0.000 1.069 79 M CA 1.843 57.152 55.300 0.014 0.000 1.110 79 M CB 0.122 32.730 32.600 0.012 0.000 1.328 79 M HN 0.555 nan 8.290 nan 0.000 0.405 80 I N 0.915 121.492 120.570 0.012 0.000 2.382 80 I HA 0.218 4.388 4.170 0.000 0.000 0.286 80 I C -0.793 175.330 176.117 0.009 0.000 1.002 80 I CA -0.777 60.528 61.300 0.008 0.000 1.135 80 I CB 1.117 39.121 38.000 0.006 0.000 1.288 80 I HN 0.038 nan 8.210 nan 0.000 0.448 81 N N 6.275 124.977 118.700 0.004 0.000 2.430 81 N HA 0.289 5.029 4.740 0.000 0.000 0.265 81 N C -0.779 174.729 175.510 -0.003 0.000 1.100 81 N CA -0.111 52.941 53.050 0.002 0.000 0.961 81 N CB 0.855 39.341 38.487 -0.003 0.000 1.075 81 N HN 0.535 nan 8.380 nan 0.000 0.478 82 Q N 1.854 121.654 119.800 -0.000 0.000 2.399 82 Q HA 0.526 4.866 4.340 0.000 0.000 0.276 82 Q C -2.369 173.626 176.000 -0.009 0.000 1.098 82 Q CA -2.016 53.788 55.803 0.001 0.000 0.827 82 Q CB 1.637 30.379 28.738 0.007 0.000 1.386 82 Q HN 0.353 nan 8.270 nan 0.000 0.443 83 P HA -0.072 nan 4.420 nan 0.000 0.265 83 P C -1.181 176.101 177.300 -0.031 0.000 1.187 83 P CA 0.466 63.550 63.100 -0.028 0.000 0.766 83 P CB 0.472 32.167 31.700 -0.009 0.000 0.820 84 Q N 0.412 120.180 119.800 -0.053 0.000 2.423 84 Q HA 0.479 4.819 4.340 0.000 0.000 0.278 84 Q C -0.390 175.687 176.000 0.129 0.000 1.097 84 Q CA -0.923 54.911 55.803 0.052 0.000 0.809 84 Q CB 2.091 30.909 28.738 0.133 0.000 1.391 84 Q HN 0.507 nan 8.270 nan 0.000 0.428 85 S N 0.417 116.214 115.700 0.161 0.000 2.610 85 S HA 0.294 4.764 4.470 0.000 0.000 0.273 85 S C 0.989 175.749 174.600 0.267 0.000 1.274 85 S CA -0.600 57.715 58.200 0.191 0.000 1.023 85 S CB 0.628 63.903 63.200 0.124 0.000 0.962 85 S HN 0.681 nan 8.310 nan 0.000 0.523 86 L N 0.974 122.334 121.223 0.228 0.000 2.079 86 L HA -0.130 4.210 4.340 0.000 0.000 0.210 86 L C 2.923 179.787 176.870 -0.011 0.000 1.081 86 L CA 1.900 56.758 54.840 0.031 0.000 0.752 86 L CB -0.531 41.533 42.059 0.009 0.000 0.896 86 L HN 0.958 nan 8.230 nan 0.000 0.433 87 E N 0.689 120.917 120.200 0.046 0.000 2.085 87 E HA -0.289 4.061 4.350 0.000 0.000 0.194 87 E C 1.859 178.478 176.600 0.032 0.000 0.994 87 E CA 1.710 58.141 56.400 0.050 0.000 0.801 87 E CB -0.004 29.783 29.700 0.146 0.000 0.743 87 E HN 0.678 nan 8.360 nan 0.000 0.453 88 E N -0.833 119.396 120.200 0.050 0.000 2.481 88 E HA -0.049 4.301 4.350 0.000 0.000 0.195 88 E C -0.011 176.600 176.600 0.018 0.000 1.047 88 E CA 0.274 56.697 56.400 0.038 0.000 0.867 88 E CB 0.136 29.869 29.700 0.054 0.000 0.858 88 E HN 0.105 nan 8.360 nan 0.000 0.513 89 C N 2.851 122.138 119.300 -0.022 0.000 2.955 89 C HA 0.316 4.777 4.460 0.000 0.000 0.262 89 C C -1.532 173.357 174.990 -0.168 0.000 1.279 89 C CA -1.355 57.599 59.018 -0.107 0.000 1.615 89 C CB 0.495 28.132 27.740 -0.171 0.000 1.755 89 C HN 0.306 nan 8.230 nan 0.000 0.452 90 P HA -0.136 nan 4.420 nan 0.000 0.221 90 P C 1.020 178.269 177.300 -0.085 0.000 1.145 90 P CA 1.513 64.566 63.100 -0.078 0.000 0.795 90 P CB 0.359 32.038 31.700 -0.034 0.000 0.775 91 E N -1.575 118.564 120.200 -0.102 0.000 2.442 91 E HA 0.073 4.423 4.350 0.000 0.000 0.195 91 E C 0.676 177.204 176.600 -0.120 0.000 1.030 91 E CA -0.121 56.259 56.400 -0.033 0.000 0.869 91 E CB -0.075 29.679 29.700 0.090 0.000 0.857 91 E HN 0.191 nan 8.360 nan 0.000 0.505 92 M N 1.768 121.168 119.600 -0.332 0.000 2.252 92 M HA 0.038 4.519 4.480 0.000 0.000 0.333 92 M C 0.038 176.235 176.300 -0.170 0.000 1.111 92 M CA 0.453 55.520 55.300 -0.388 0.000 1.140 92 M CB 0.012 32.181 32.600 -0.718 0.000 1.538 92 M HN -0.157 nan 8.290 nan 0.000 0.448 93 D N 2.169 122.523 120.400 -0.077 0.000 2.283 93 D HA 0.580 5.220 4.640 0.000 0.000 0.248 93 D C -0.389 175.896 176.300 -0.024 0.000 1.072 93 D CA -0.045 53.942 54.000 -0.022 0.000 0.929 93 D CB 1.019 41.828 40.800 0.015 0.000 1.182 93 D HN 0.380 nan 8.370 nan 0.000 0.433 94 I N 1.495 122.065 120.570 -0.000 0.000 2.498 94 I HA 0.261 4.431 4.170 0.000 0.000 0.290 94 I C -1.101 175.052 176.117 0.060 0.000 1.032 94 I CA -1.015 60.304 61.300 0.031 0.000 1.073 94 I CB 1.926 39.939 38.000 0.022 0.000 1.251 94 I HN 0.006 nan 8.210 nan 0.000 0.426 95 L N 8.207 129.483 121.223 0.089 0.000 2.319 95 L HA 0.622 4.962 4.340 0.000 0.000 0.281 95 L C -1.020 175.943 176.870 0.155 0.000 1.005 95 L CA -0.119 54.790 54.840 0.115 0.000 0.828 95 L CB 1.138 43.268 42.059 0.119 0.000 1.227 95 L HN 0.403 nan 8.230 nan 0.000 0.415 96 I N 5.791 126.476 120.570 0.192 0.000 2.378 96 I HA 0.504 4.675 4.170 0.000 0.000 0.291 96 I C -0.803 175.492 176.117 0.296 0.000 0.992 96 I CA -0.823 60.639 61.300 0.270 0.000 1.154 96 I CB 1.835 40.023 38.000 0.314 0.000 1.315 96 I HN 0.246 nan 8.210 nan 0.000 0.448 97 V N 7.674 127.755 119.914 0.279 0.000 2.444 97 V HA 0.381 4.502 4.120 0.000 0.000 0.294 97 V C -2.311 173.822 176.094 0.066 0.000 1.022 97 V CA -1.915 60.479 62.300 0.156 0.000 0.850 97 V CB 1.718 33.583 31.823 0.070 0.000 0.992 97 V HN 0.554 nan 8.190 nan 0.000 0.426 98 P HA 0.235 nan 4.420 nan 0.000 0.276 98 P C -0.865 176.284 177.300 -0.250 0.000 1.243 98 P CA -0.119 62.856 63.100 -0.208 0.000 0.768 98 P CB 0.749 32.139 31.700 -0.517 0.000 0.856 99 Q N 2.329 122.003 119.800 -0.211 0.000 3.429 99 Q HA 0.285 4.625 4.340 0.000 0.000 0.237 99 Q C 0.852 176.753 176.000 -0.165 0.000 0.932 99 Q CA -0.466 55.190 55.803 -0.246 0.000 0.731 99 Q CB 1.550 30.095 28.738 -0.321 0.000 1.383 99 Q HN 0.499 nan 8.270 nan 0.000 0.446 100 A N 0.836 123.553 122.820 -0.172 0.000 2.019 100 A HA -0.154 4.166 4.320 0.000 0.000 0.219 100 A C 1.959 179.492 177.584 -0.085 0.000 1.164 100 A CA 1.910 53.880 52.037 -0.112 0.000 0.644 100 A CB -0.047 18.874 19.000 -0.130 0.000 0.805 100 A HN 0.552 nan 8.150 nan 0.000 0.449 101 S N 0.118 115.744 115.700 -0.123 0.000 2.500 101 S HA -0.056 4.414 4.470 0.000 0.000 0.239 101 S C 1.584 176.281 174.600 0.160 0.000 0.989 101 S CA 1.102 59.328 58.200 0.044 0.000 0.951 101 S CB -0.740 62.456 63.200 -0.006 0.000 0.759 101 S HN 0.492 nan 8.310 nan 0.000 0.523 102 L N 1.115 122.370 121.223 0.054 0.000 2.261 102 L HA -0.034 4.306 4.340 0.000 0.000 0.216 102 L C 2.603 179.517 176.870 0.073 0.000 1.114 102 L CA 1.086 55.958 54.840 0.053 0.000 0.777 102 L CB -0.785 41.284 42.059 0.016 0.000 0.910 102 L HN 0.563 nan 8.230 nan 0.000 0.440 103 G N -0.631 108.235 108.800 0.111 0.000 2.880 103 G HA2 0.084 4.044 3.960 0.000 0.000 0.209 103 G HA3 0.084 4.044 3.960 0.000 0.000 0.209 103 G C 0.871 175.851 174.900 0.134 0.000 1.157 103 G CA 0.263 45.435 45.100 0.120 0.000 0.779 103 G HN 0.390 nan 8.290 nan 0.000 0.539 104 G N 0.321 109.234 108.800 0.188 0.000 2.414 104 G HA2 0.407 4.367 3.960 0.000 0.000 0.236 104 G HA3 0.407 4.367 3.960 0.000 0.000 0.236 104 G C -0.332 174.479 174.900 -0.150 0.000 1.293 104 G CA -0.165 44.865 45.100 -0.117 0.000 0.869 104 G HN 0.322 nan 8.290 nan 0.000 0.556 105 K N 0.920 121.173 120.400 -0.245 0.000 2.426 105 K HA 0.409 4.729 4.320 0.000 0.000 0.251 105 K C -0.545 175.938 176.600 -0.195 0.000 0.941 105 K CA -0.938 55.254 56.287 -0.158 0.000 0.808 105 K CB 2.881 35.327 32.500 -0.089 0.000 1.265 105 K HN 0.276 nan 8.250 nan 0.000 0.432 106 V N 2.638 122.476 119.914 -0.127 0.000 2.599 106 V HA -0.005 4.115 4.120 0.000 0.000 0.300 106 V C 0.082 176.120 176.094 -0.093 0.000 1.034 106 V CA 0.409 62.643 62.300 -0.110 0.000 1.115 106 V CB 0.265 32.047 31.823 -0.068 0.000 0.934 106 V HN 0.671 nan 8.190 nan 0.000 0.485 107 K N 4.568 124.910 120.400 -0.097 0.000 2.616 107 K HA 0.558 4.878 4.320 0.000 0.000 0.241 107 K C 0.657 177.228 176.600 -0.049 0.000 0.961 107 K CA 0.279 56.528 56.287 -0.064 0.000 0.942 107 K CB 0.949 33.406 32.500 -0.071 0.000 1.153 107 K HN 0.887 nan 8.250 nan 0.000 0.452 108 G N 4.065 112.845 108.800 -0.033 0.000 2.602 108 G HA2 -0.373 3.587 3.960 0.000 0.000 0.310 108 G HA3 -0.373 3.587 3.960 0.000 0.000 0.310 108 G C 0.317 175.199 174.900 -0.031 0.000 1.183 108 G CA 0.351 45.436 45.100 -0.025 0.000 0.979 108 G HN 0.667 nan 8.290 nan 0.000 0.545 109 R N 1.116 121.598 120.500 -0.030 0.000 2.633 109 R HA 0.506 4.846 4.340 0.000 0.000 0.348 109 R C 0.652 176.929 176.300 -0.039 0.000 1.100 109 R CA 0.616 56.698 56.100 -0.030 0.000 1.068 109 R CB 0.567 30.855 30.300 -0.020 0.000 1.351 109 R HN 0.715 nan 8.270 nan 0.000 0.575 110 S N -1.738 113.928 115.700 -0.057 0.000 2.811 110 S HA 0.624 5.094 4.470 0.000 0.000 0.311 110 S C -0.498 174.020 174.600 -0.138 0.000 1.152 110 S CA -0.754 57.398 58.200 -0.079 0.000 0.864 110 S CB 1.978 65.139 63.200 -0.065 0.000 1.226 110 S HN -0.129 nan 8.310 nan 0.000 0.541 111 V N 2.259 122.047 119.914 -0.211 0.000 2.604 111 V HA 0.621 4.741 4.120 0.000 0.000 0.305 111 V C -0.927 174.826 176.094 -0.569 0.000 1.043 111 V CA -0.661 61.398 62.300 -0.400 0.000 0.888 111 V CB 1.348 32.863 31.823 -0.513 0.000 0.995 111 V HN 1.011 nan 8.190 nan 0.000 0.429 112 Q N 2.653 122.083 119.800 -0.616 0.000 2.306 112 Q HA 0.685 5.025 4.340 0.000 0.000 0.265 112 Q C -1.122 174.405 176.000 -0.789 0.000 1.022 112 Q CA -0.450 54.943 55.803 -0.684 0.000 0.853 112 Q CB 1.666 30.046 28.738 -0.597 0.000 1.327 112 Q HN 0.489 nan 8.270 nan 0.000 0.449 113 F N 0.633 120.355 119.950 -0.379 0.000 2.791 113 F HA 0.279 4.806 4.527 0.000 0.000 0.308 113 F C 0.665 176.409 175.800 -0.094 0.000 1.138 113 F CA -0.398 57.495 58.000 -0.179 0.000 1.294 113 F CB 0.310 39.245 39.000 -0.108 0.000 0.975 113 F HN 0.725 nan 8.300 nan 0.000 0.512 114 H N -0.466 118.677 119.070 0.121 0.000 2.489 114 H HA -0.077 4.479 4.556 0.000 0.000 0.293 114 H C 1.571 176.953 175.328 0.090 0.000 1.066 114 H CA 1.073 57.175 56.048 0.089 0.000 1.305 114 H CB 0.034 29.824 29.762 0.046 0.000 1.386 114 H HN 0.440 nan 8.280 nan 0.000 0.551 115 Q N 0.135 120.048 119.800 0.188 0.000 2.435 115 Q HA 0.014 4.354 4.340 0.000 0.000 0.207 115 Q C -0.109 175.980 176.000 0.148 0.000 0.956 115 Q CA -0.109 55.782 55.803 0.147 0.000 0.917 115 Q CB 0.261 29.069 28.738 0.116 0.000 0.997 115 Q HN 0.147 nan 8.270 nan 0.000 0.497 116 L N 1.210 122.532 121.223 0.166 0.000 2.367 116 L HA 0.044 4.385 4.340 0.000 0.000 0.275 116 L C 0.273 177.224 176.870 0.135 0.000 1.129 116 L CA 0.011 54.938 54.840 0.145 0.000 0.839 116 L CB 0.524 42.654 42.059 0.119 0.000 1.133 116 L HN -0.079 nan 8.230 nan 0.000 0.453 117 V N 1.456 121.457 119.914 0.145 0.000 2.999 117 V HA 0.473 4.593 4.120 0.000 0.000 0.307 117 V C 0.916 177.074 176.094 0.108 0.000 1.084 117 V CA -0.958 61.417 62.300 0.125 0.000 1.155 117 V CB -0.144 31.759 31.823 0.133 0.000 0.975 117 V HN 0.944 nan 8.190 nan 0.000 0.490 118 A N 2.459 125.328 122.820 0.082 0.000 2.492 118 A HA 0.172 4.493 4.320 0.000 0.000 0.236 118 A C 1.423 179.059 177.584 0.085 0.000 1.078 118 A CA 0.664 52.744 52.037 0.070 0.000 0.773 118 A CB -0.220 18.809 19.000 0.050 0.000 1.023 118 A HN 1.130 nan 8.150 nan 0.000 0.504 119 K N -0.301 120.153 120.400 0.089 0.000 2.009 119 K HA -0.200 4.121 4.320 0.000 0.000 0.210 119 K C 0.865 177.544 176.600 0.132 0.000 1.049 119 K CA 2.206 58.581 56.287 0.147 0.000 0.929 119 K CB -0.161 32.404 32.500 0.109 0.000 0.714 119 K HN 0.770 nan 8.250 nan 0.000 0.440 120 D N -0.080 120.352 120.400 0.054 0.000 2.183 120 D HA -0.092 4.548 4.640 0.000 0.000 0.203 120 D C 1.884 178.146 176.300 -0.064 0.000 0.969 120 D CA 0.655 54.653 54.000 -0.004 0.000 0.842 120 D CB 0.039 40.837 40.800 -0.003 0.000 0.957 120 D HN 0.030 nan 8.370 nan 0.000 0.484 121 V N 0.705 120.594 119.914 -0.041 0.000 2.358 121 V HA -0.117 4.003 4.120 0.000 0.000 0.246 121 V C 2.513 178.516 176.094 -0.151 0.000 1.047 121 V CA 1.994 64.249 62.300 -0.077 0.000 1.035 121 V CB -0.941 30.866 31.823 -0.027 0.000 0.658 121 V HN 0.242 nan 8.190 nan 0.000 0.452 122 G N -0.452 108.301 108.800 -0.077 0.000 2.408 122 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 122 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 122 G C 1.775 176.407 174.900 -0.446 0.000 1.150 122 G CA 0.989 46.045 45.100 -0.073 0.000 0.776 122 G HN 0.590 nan 8.290 nan 0.000 0.542 123 A N 1.241 123.648 122.820 -0.689 0.000 1.908 123 A HA 0.219 4.539 4.320 0.000 0.000 0.218 123 A C 2.813 180.077 177.584 -0.533 0.000 1.181 123 A CA 2.383 53.740 52.037 -1.132 0.000 0.627 123 A CB -0.805 17.855 19.000 -0.567 0.000 0.818 123 A HN 0.758 nan 8.150 nan 0.000 0.445 124 A N -0.402 122.212 122.820 -0.344 0.000 1.873 124 A HA 0.015 4.336 4.320 0.000 0.000 0.215 124 A C 2.177 179.586 177.584 -0.292 0.000 1.186 124 A CA 1.432 53.317 52.037 -0.254 0.000 0.616 124 A CB -0.601 18.286 19.000 -0.187 0.000 0.823 124 A HN 0.460 nan 8.150 nan 0.000 0.442 125 L N -2.067 118.911 121.223 -0.410 0.000 2.046 125 L HA -0.186 4.154 4.340 0.000 0.000 0.208 125 L C 2.604 179.200 176.870 -0.457 0.000 1.077 125 L CA 1.745 56.231 54.840 -0.589 0.000 0.747 125 L CB -0.634 40.737 42.059 -1.148 0.000 0.896 125 L HN 0.600 nan 8.230 nan 0.000 0.432 126 Y N 1.013 121.043 120.300 -0.450 0.000 2.163 126 Y HA -0.310 4.240 4.550 0.000 0.000 0.288 126 Y C 2.277 178.198 175.900 0.034 0.000 1.136 126 Y CA 1.936 60.042 58.100 0.010 0.000 1.147 126 Y CB -0.350 38.097 38.460 -0.020 0.000 0.987 126 Y HN 0.237 nan 8.280 nan 0.000 0.509 127 D N -0.490 119.809 120.400 -0.169 0.000 2.123 127 D HA -0.224 4.416 4.640 0.000 0.000 0.196 127 D C 2.269 178.432 176.300 -0.227 0.000 0.992 127 D CA 1.479 55.351 54.000 -0.214 0.000 0.833 127 D CB -0.128 40.579 40.800 -0.154 0.000 0.954 127 D HN 0.165 nan 8.370 nan 0.000 0.455 128 R N -0.904 119.448 120.500 -0.247 0.000 2.075 128 R HA -0.040 4.300 4.340 0.000 0.000 0.232 128 R C 2.053 178.087 176.300 -0.444 0.000 1.126 128 R CA 1.082 56.942 56.100 -0.400 0.000 0.963 128 R CB -0.902 29.166 30.300 -0.386 0.000 0.858 128 R HN 0.297 nan 8.270 nan 0.000 0.435 129 F N -0.293 119.491 119.950 -0.277 0.000 2.134 129 F HA -0.209 4.318 4.527 0.000 0.000 0.299 129 F C 1.916 177.661 175.800 -0.092 0.000 1.097 129 F CA 1.518 59.480 58.000 -0.063 0.000 1.264 129 F CB -0.382 38.713 39.000 0.158 0.000 1.001 129 F HN 0.051 nan 8.300 nan 0.000 0.479 130 C N -0.314 118.914 119.300 -0.120 0.000 2.440 130 C HA -0.160 4.300 4.460 0.000 0.000 0.278 130 C C 2.638 177.531 174.990 -0.162 0.000 1.295 130 C CA 1.343 60.244 59.018 -0.194 0.000 1.738 130 C CB -1.669 25.906 27.740 -0.274 0.000 1.987 130 C HN 0.679 nan 8.230 nan 0.000 0.492 131 H N 0.538 119.455 119.070 -0.255 0.000 2.319 131 H HA -0.155 4.401 4.556 0.000 0.000 0.299 131 H C 1.833 177.111 175.328 -0.084 0.000 1.092 131 H CA 1.994 57.921 56.048 -0.202 0.000 1.302 131 H CB -0.549 29.040 29.762 -0.288 0.000 1.373 131 H HN 0.360 nan 8.280 nan 0.000 0.497 132 F N -0.212 119.508 119.950 -0.383 0.000 2.171 132 F HA -0.122 4.405 4.527 0.000 0.000 0.300 132 F C 2.728 178.291 175.800 -0.395 0.000 1.090 132 F CA 0.966 58.710 58.000 -0.426 0.000 1.293 132 F CB -1.014 37.810 39.000 -0.294 0.000 1.013 132 F HN 0.104 nan 8.300 nan 0.000 0.486 133 V N -0.088 119.679 119.914 -0.244 0.000 2.307 133 V HA -0.243 3.878 4.120 0.000 0.000 0.245 133 V C 2.453 178.450 176.094 -0.161 0.000 1.045 133 V CA 1.582 63.727 62.300 -0.258 0.000 1.024 133 V CB -0.618 31.002 31.823 -0.339 0.000 0.651 133 V HN 0.185 nan 8.190 nan 0.000 0.449 134 R N -0.242 120.176 120.500 -0.138 0.000 2.096 134 R HA -0.168 4.173 4.340 0.000 0.000 0.240 134 R C 2.239 178.484 176.300 -0.091 0.000 1.139 134 R CA 1.743 57.792 56.100 -0.085 0.000 0.952 134 R CB -0.667 29.609 30.300 -0.039 0.000 0.854 134 R HN 0.406 nan 8.270 nan 0.000 0.436 135 V N 0.655 120.482 119.914 -0.146 0.000 2.358 135 V HA -0.201 3.919 4.120 0.000 0.000 0.246 135 V C 2.299 178.335 176.094 -0.097 0.000 1.047 135 V CA 1.925 64.148 62.300 -0.128 0.000 1.035 135 V CB -0.596 31.105 31.823 -0.203 0.000 0.658 135 V HN 0.432 nan 8.190 nan 0.000 0.452 136 A N -0.545 122.207 122.820 -0.114 0.000 2.121 136 A HA -0.090 4.230 4.320 0.000 0.000 0.218 136 A C 2.054 179.593 177.584 -0.075 0.000 1.154 136 A CA 0.952 52.931 52.037 -0.098 0.000 0.679 136 A CB -0.239 18.683 19.000 -0.129 0.000 0.795 136 A HN 0.410 nan 8.150 nan 0.000 0.458 137 R N -1.290 119.166 120.500 -0.073 0.000 2.362 137 R HA 0.199 4.539 4.340 0.000 0.000 0.227 137 R C 1.111 177.388 176.300 -0.039 0.000 0.905 137 R CA 0.542 56.608 56.100 -0.056 0.000 1.067 137 R CB -0.526 29.738 30.300 -0.060 0.000 1.078 137 R HN 0.744 nan 8.270 nan 0.000 0.516 138 G N 1.285 110.063 108.800 -0.036 0.000 2.160 138 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 138 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 138 G C 0.193 175.085 174.900 -0.014 0.000 1.008 138 G CA 0.295 45.382 45.100 -0.022 0.000 0.724 138 G HN 0.141 nan 8.290 nan 0.000 0.514 139 V N 0.868 120.772 119.914 -0.017 0.000 2.585 139 V HA 0.227 4.347 4.120 0.000 0.000 0.296 139 V C 0.857 176.953 176.094 0.004 0.000 1.035 139 V CA 0.103 62.399 62.300 -0.006 0.000 1.084 139 V CB 1.490 33.308 31.823 -0.008 0.000 0.953 139 V HN 0.405 nan 8.190 nan 0.000 0.483 140 D N 4.027 124.431 120.400 0.007 0.000 2.383 140 D HA 0.064 4.704 4.640 0.000 0.000 0.245 140 D C 1.147 177.456 176.300 0.015 0.000 1.263 140 D CA 0.088 54.095 54.000 0.011 0.000 0.936 140 D CB 0.638 41.443 40.800 0.008 0.000 1.053 140 D HN 0.650 nan 8.370 nan 0.000 0.507 141 E N 1.041 121.255 120.200 0.025 0.000 2.409 141 E HA -0.125 4.226 4.350 0.000 0.000 0.198 141 E C 1.556 178.167 176.600 0.018 0.000 1.024 141 E CA 0.505 56.923 56.400 0.029 0.000 0.861 141 E CB 0.221 29.954 29.700 0.055 0.000 0.788 141 E HN 0.478 nan 8.360 nan 0.000 0.521 142 S N 0.032 115.741 115.700 0.014 0.000 2.527 142 S HA 0.069 4.539 4.470 0.000 0.000 0.222 142 S C 1.686 176.290 174.600 0.008 0.000 0.985 142 S CA -0.011 58.194 58.200 0.009 0.000 0.921 142 S CB 0.284 63.489 63.200 0.008 0.000 0.772 142 S HN 0.082 nan 8.310 nan 0.000 0.529 143 R N 1.024 121.530 120.500 0.009 0.000 2.397 143 R HA 0.299 4.639 4.340 0.000 0.000 0.241 143 R C 0.382 176.687 176.300 0.009 0.000 0.914 143 R CA 0.369 56.473 56.100 0.007 0.000 1.071 143 R CB 1.033 31.337 30.300 0.007 0.000 1.116 143 R HN 0.546 nan 8.270 nan 0.000 0.524 144 V N -0.926 118.994 119.914 0.011 0.000 3.019 144 V HA 0.447 4.568 4.120 0.000 0.000 0.317 144 V C -0.311 175.791 176.094 0.013 0.000 1.094 144 V CA -1.166 61.141 62.300 0.013 0.000 1.000 144 V CB 2.052 33.884 31.823 0.015 0.000 1.060 144 V HN 0.007 nan 8.190 nan 0.000 0.443 145 D N 2.195 122.605 120.400 0.017 0.000 2.507 145 D HA 0.543 5.183 4.640 0.000 0.000 0.280 145 D C 1.229 177.542 176.300 0.022 0.000 1.219 145 D CA 0.010 54.020 54.000 0.017 0.000 1.085 145 D CB 0.834 41.645 40.800 0.019 0.000 1.134 145 D HN 0.793 nan 8.370 nan 0.000 0.583 146 A N -0.647 122.188 122.820 0.025 0.000 2.019 146 A HA -0.184 4.136 4.320 0.000 0.000 0.219 146 A C 1.458 179.073 177.584 0.052 0.000 1.164 146 A CA 1.485 53.542 52.037 0.034 0.000 0.644 146 A CB -1.065 17.959 19.000 0.040 0.000 0.805 146 A HN 0.631 nan 8.150 nan 0.000 0.449 147 N N -1.500 117.232 118.700 0.054 0.000 2.270 147 N HA 0.352 5.092 4.740 0.000 0.000 0.198 147 N C 0.910 176.455 175.510 0.057 0.000 1.117 147 N CA 0.682 53.774 53.050 0.070 0.000 0.845 147 N CB 0.587 39.115 38.487 0.070 0.000 0.980 147 N HN 0.534 nan 8.380 nan 0.000 0.486 148 G N -0.349 108.475 108.800 0.040 0.000 2.176 148 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 148 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 148 G C 0.261 175.177 174.900 0.027 0.000 0.979 148 G CA 0.157 45.275 45.100 0.030 0.000 0.641 148 G HN 0.561 nan 8.290 nan 0.000 0.530 149 A N 0.293 123.132 122.820 0.031 0.000 2.271 149 A HA 0.804 5.125 4.320 0.000 0.000 0.288 149 A C -1.852 175.743 177.584 0.020 0.000 1.094 149 A CA -1.156 50.898 52.037 0.027 0.000 0.828 149 A CB 0.481 19.502 19.000 0.035 0.000 1.091 149 A HN 0.140 nan 8.150 nan 0.000 0.493 150 P HA 0.085 nan 4.420 nan 0.000 0.265 150 P C 0.520 177.827 177.300 0.013 0.000 1.193 150 P CA 0.038 63.145 63.100 0.011 0.000 0.765 150 P CB 0.427 32.132 31.700 0.008 0.000 0.823 151 R N 0.850 121.357 120.500 0.010 0.000 2.092 151 R HA -0.005 4.336 4.340 0.000 0.000 0.231 151 R C 0.687 176.992 176.300 0.009 0.000 1.119 151 R CA 1.033 57.139 56.100 0.009 0.000 0.970 151 R CB -0.196 30.108 30.300 0.008 0.000 0.864 151 R HN 0.413 nan 8.270 nan 0.000 0.440 152 S N 1.181 116.885 115.700 0.008 0.000 2.439 152 S HA -0.011 4.459 4.470 0.000 0.000 0.282 152 S C 1.147 175.752 174.600 0.009 0.000 1.170 152 S CA -0.422 57.782 58.200 0.007 0.000 1.054 152 S CB 1.268 64.471 63.200 0.006 0.000 0.956 152 S HN 0.254 nan 8.310 nan 0.000 0.490 153 E N 4.602 124.808 120.200 0.010 0.000 2.267 153 E HA -0.140 4.210 4.350 0.000 0.000 0.197 153 E C 1.553 178.159 176.600 0.011 0.000 0.998 153 E CA 1.564 57.971 56.400 0.012 0.000 0.830 153 E CB -0.538 29.170 29.700 0.013 0.000 0.751 153 E HN 0.770 nan 8.360 nan 0.000 0.491 154 G N 0.650 109.455 108.800 0.008 0.000 2.572 154 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 154 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 154 G C 1.199 176.102 174.900 0.005 0.000 1.133 154 G CA 0.542 45.646 45.100 0.007 0.000 0.791 154 G HN 0.229 nan 8.290 nan 0.000 0.538 155 D N 0.721 121.123 120.400 0.004 0.000 2.349 155 D HA 0.182 4.822 4.640 0.000 0.000 0.215 155 D C 1.610 177.910 176.300 0.000 0.000 1.016 155 D CA 0.183 54.184 54.000 0.001 0.000 0.870 155 D CB 0.393 41.194 40.800 0.001 0.000 0.917 155 D HN 0.283 nan 8.370 nan 0.000 0.524 156 A N 2.338 125.161 122.820 0.006 0.000 2.498 156 A HA 0.286 4.607 4.320 0.000 0.000 0.239 156 A C -1.949 175.637 177.584 0.002 0.000 1.068 156 A CA -0.804 51.238 52.037 0.009 0.000 0.766 156 A CB -0.176 18.836 19.000 0.020 0.000 1.003 156 A HN -0.071 nan 8.150 nan 0.000 0.497 157 P HA 0.090 nan 4.420 nan 0.000 0.269 157 P C -0.323 176.977 177.300 0.001 0.000 1.211 157 P CA -0.055 63.034 63.100 -0.017 0.000 0.781 157 P CB 0.332 32.011 31.700 -0.035 0.000 0.877 158 K N 0.415 120.814 120.400 -0.003 0.000 2.380 158 K HA 0.279 4.599 4.320 0.000 0.000 0.267 158 K C 0.888 177.501 176.600 0.022 0.000 0.990 158 K CA -0.113 56.180 56.287 0.010 0.000 0.946 158 K CB 0.128 32.635 32.500 0.011 0.000 0.937 158 K HN 0.327 nan 8.250 nan 0.000 0.491 159 A N 2.225 125.057 122.820 0.019 0.000 2.014 159 A HA -0.060 4.260 4.320 0.000 0.000 0.218 159 A C 0.139 177.714 177.584 -0.014 0.000 1.163 159 A CA 1.033 53.077 52.037 0.013 0.000 0.652 159 A CB -0.270 18.731 19.000 0.001 0.000 0.808 159 A HN 0.866 nan 8.150 nan 0.000 0.449 160 E N -3.065 117.132 120.200 -0.004 0.000 2.392 160 E HA 0.527 4.877 4.350 0.000 0.000 0.269 160 E C -0.195 176.429 176.600 0.040 0.000 0.924 160 E CA -0.088 56.307 56.400 -0.007 0.000 0.784 160 E CB 1.993 31.673 29.700 -0.034 0.000 1.292 160 E HN 0.819 nan 8.360 nan 0.000 0.447 161 G N 0.689 109.529 108.800 0.067 0.000 2.705 161 G HA2 -0.244 3.716 3.960 0.000 0.000 0.686 161 G HA3 -0.244 3.716 3.960 0.000 0.000 0.686 161 G C -1.109 173.884 174.900 0.154 0.000 1.285 161 G CA -0.499 44.667 45.100 0.110 0.000 0.800 161 G HN 0.579 nan 8.290 nan 0.000 0.611 162 W N 2.724 124.028 121.300 0.007 0.000 2.257 162 W HA 0.491 5.151 4.660 0.000 0.000 0.337 162 W C 1.007 177.520 176.519 -0.011 0.000 1.321 162 W CA 0.550 57.893 57.345 -0.004 0.000 1.267 162 W CB 0.217 29.667 29.460 -0.016 0.000 1.187 162 W HN 0.710 nan 8.180 nan 0.000 0.565 163 I N 3.494 123.571 120.570 -0.822 0.000 2.646 163 I HA 0.467 4.637 4.170 0.000 0.000 0.299 163 I C -0.399 174.700 176.117 -1.697 0.000 1.036 163 I CA -1.465 59.280 61.300 -0.924 0.000 1.074 163 I CB 1.855 39.590 38.000 -0.443 0.000 1.258 163 I HN 0.373 nan 8.210 nan 0.000 0.430 164 K N 3.790 123.413 120.400 -1.295 0.000 2.237 164 K HA 0.223 4.543 4.320 0.000 0.000 0.270 164 K C -0.641 175.583 176.600 -0.626 0.000 1.015 164 K CA -0.446 55.227 56.287 -1.023 0.000 0.949 164 K CB 0.601 32.758 32.500 -0.572 0.000 0.976 164 K HN 0.629 nan 8.250 nan 0.000 0.472 165 Y N 0.948 121.109 120.300 -0.232 0.000 2.607 165 Y HA 0.001 4.551 4.550 0.000 0.000 0.348 165 Y C 0.225 176.067 175.900 -0.097 0.000 1.261 165 Y CA -0.158 57.860 58.100 -0.136 0.000 1.480 165 Y CB 0.218 38.637 38.460 -0.069 0.000 1.358 165 Y HN 0.698 nan 8.280 nan 0.000 0.630 166 N N -0.120 118.640 118.700 0.100 0.000 2.528 166 N HA 0.016 4.756 4.740 0.000 0.000 0.266 166 N C -1.009 174.531 175.510 0.050 0.000 1.528 166 N CA 0.379 53.457 53.050 0.047 0.000 0.959 166 N CB 0.100 38.565 38.487 -0.037 0.000 1.430 166 N HN 0.745 nan 8.380 nan 0.000 0.511 167 S N 0.493 116.236 115.700 0.072 0.000 3.641 167 S HA -0.183 4.287 4.470 0.000 0.000 0.346 167 S C 0.122 174.723 174.600 0.001 0.000 1.074 167 S CA 0.685 58.895 58.200 0.018 0.000 1.026 167 S CB -1.118 62.090 63.200 0.013 0.000 0.908 167 S HN 0.535 nan 8.310 nan 0.000 0.479 168 R N 0.091 120.594 120.500 0.004 0.000 2.531 168 R HA 0.519 4.859 4.340 0.000 0.000 0.273 168 R C -0.148 176.150 176.300 -0.002 0.000 1.070 168 R CA -0.406 55.695 56.100 0.001 0.000 1.112 168 R CB 0.847 31.149 30.300 0.002 0.000 1.049 168 R HN 0.134 nan 8.270 nan 0.000 0.508 169 V N 5.066 124.981 119.914 0.001 0.000 2.340 169 V HA 0.245 4.365 4.120 0.000 0.000 0.277 169 V C -0.391 175.718 176.094 0.025 0.000 1.017 169 V CA -0.634 61.669 62.300 0.005 0.000 0.820 169 V CB 1.082 32.893 31.823 -0.019 0.000 1.028 169 V HN 0.550 nan 8.190 nan 0.000 0.436 170 I N 4.024 124.622 120.570 0.046 0.000 2.385 170 I HA 0.654 4.824 4.170 0.000 0.000 0.294 170 I C 0.471 176.649 176.117 0.101 0.000 0.988 170 I CA 0.062 61.401 61.300 0.066 0.000 1.265 170 I CB 1.790 39.831 38.000 0.067 0.000 1.388 170 I HN 0.698 nan 8.210 nan 0.000 0.480 171 S N 2.803 118.575 115.700 0.120 0.000 2.540 171 S HA 0.752 5.222 4.470 0.000 0.000 0.275 171 S C -0.188 174.546 174.600 0.224 0.000 1.123 171 S CA -0.876 57.439 58.200 0.193 0.000 0.907 171 S CB 1.669 64.960 63.200 0.151 0.000 1.081 171 S HN 0.857 nan 8.310 nan 0.000 0.476 172 G N 0.964 109.934 108.800 0.284 0.000 2.594 172 G HA2 0.438 4.398 3.960 0.000 0.000 0.243 172 G HA3 0.438 4.398 3.960 0.000 0.000 0.243 172 G C -0.265 174.776 174.900 0.236 0.000 1.229 172 G CA -0.429 44.787 45.100 0.193 0.000 0.843 172 G HN 0.769 nan 8.290 nan 0.000 0.578 173 T N 1.843 116.468 114.554 0.119 0.000 2.752 173 T HA 0.139 4.489 4.350 0.000 0.000 0.295 173 T C 0.073 174.817 174.700 0.074 0.000 0.923 173 T CA -0.028 62.145 62.100 0.123 0.000 1.112 173 T CB 0.271 69.168 68.868 0.047 0.000 0.884 173 T HN 0.300 nan 8.240 nan 0.000 0.525 174 F N 2.975 122.919 119.950 -0.010 0.000 2.608 174 F HA 0.370 4.897 4.527 0.000 0.000 0.380 174 F C 1.468 177.203 175.800 -0.109 0.000 1.083 174 F CA 1.157 59.063 58.000 -0.157 0.000 1.266 174 F CB 0.014 38.970 39.000 -0.074 0.000 1.076 174 F HN 0.819 nan 8.300 nan 0.000 0.574 175 G N 2.939 111.265 108.800 -0.790 0.000 2.199 175 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 175 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 175 G C 0.222 174.945 174.900 -0.295 0.000 0.982 175 G CA 0.155 44.941 45.100 -0.523 0.000 0.632 175 G HN 0.700 nan 8.290 nan 0.000 0.529 176 N N -0.106 118.454 118.700 -0.233 0.000 2.434 176 N HA 0.506 5.246 4.740 0.000 0.000 0.266 176 N C 0.457 175.859 175.510 -0.181 0.000 1.223 176 N CA -0.591 52.362 53.050 -0.162 0.000 0.972 176 N CB 0.488 38.911 38.487 -0.107 0.000 1.207 176 N HN 0.462 nan 8.380 nan 0.000 0.525 177 R N 1.160 121.575 120.500 -0.141 0.000 2.347 177 R HA 0.058 4.398 4.340 0.000 0.000 0.304 177 R C -0.608 175.622 176.300 -0.117 0.000 1.072 177 R CA -0.155 55.867 56.100 -0.130 0.000 0.980 177 R CB 0.293 30.534 30.300 -0.099 0.000 0.986 177 R HN 0.362 nan 8.270 nan 0.000 0.448 178 Q N 3.508 123.235 119.800 -0.122 0.000 3.135 178 Q HA 0.151 4.491 4.340 0.000 0.000 0.344 178 Q C 0.029 176.005 176.000 -0.039 0.000 1.321 178 Q CA -0.133 55.612 55.803 -0.095 0.000 1.050 178 Q CB 1.125 29.777 28.738 -0.143 0.000 1.498 178 Q HN 0.812 nan 8.270 nan 0.000 0.503 179 G N 1.290 110.080 108.800 -0.017 0.000 2.321 179 G HA2 0.208 4.168 3.960 0.000 0.000 0.237 179 G HA3 0.208 4.168 3.960 0.000 0.000 0.237 179 G C -0.650 174.360 174.900 0.184 0.000 1.282 179 G CA -0.061 45.084 45.100 0.074 0.000 0.886 179 G HN 0.400 nan 8.290 nan 0.000 0.528 180 L N 1.985 123.336 121.223 0.214 0.000 2.455 180 L HA 0.654 4.994 4.340 0.000 0.000 0.264 180 L C -0.420 176.592 176.870 0.237 0.000 0.968 180 L CA -0.772 54.209 54.840 0.235 0.000 0.827 180 L CB 1.988 44.144 42.059 0.162 0.000 1.317 180 L HN 0.634 nan 8.230 nan 0.000 0.407 181 R N 4.505 125.169 120.500 0.273 0.000 2.480 181 R HA 0.609 4.950 4.340 0.000 0.000 0.306 181 R C -1.777 174.715 176.300 0.321 0.000 0.958 181 R CA -0.598 55.658 56.100 0.261 0.000 0.861 181 R CB 2.214 32.651 30.300 0.229 0.000 1.171 181 R HN 0.532 nan 8.270 nan 0.000 0.445 182 F N 1.825 121.829 119.950 0.090 0.000 2.539 182 F HA 0.382 4.909 4.527 0.000 0.000 0.318 182 F C -0.966 174.853 175.800 0.031 0.000 1.135 182 F CA -0.662 57.365 58.000 0.044 0.000 0.915 182 F CB 1.953 40.987 39.000 0.058 0.000 1.176 182 F HN 0.440 nan 8.300 nan 0.000 0.440 183 E N 3.186 122.993 120.200 -0.656 0.000 2.222 183 E HA 0.580 4.930 4.350 0.000 0.000 0.267 183 E C -1.422 174.681 176.600 -0.828 0.000 0.884 183 E CA -0.982 55.095 56.400 -0.538 0.000 0.764 183 E CB 2.177 31.739 29.700 -0.231 0.000 1.169 183 E HN 0.472 nan 8.360 nan 0.000 0.413 184 S N 1.495 116.860 115.700 -0.558 0.000 2.536 184 S HA 0.158 4.628 4.470 0.000 0.000 0.271 184 S C -0.102 174.382 174.600 -0.193 0.000 1.134 184 S CA -0.642 57.306 58.200 -0.421 0.000 0.897 184 S CB 1.181 64.165 63.200 -0.359 0.000 1.094 184 S HN 0.474 nan 8.310 nan 0.000 0.473 185 E N 1.870 121.978 120.200 -0.155 0.000 2.502 185 E HA 0.219 4.569 4.350 0.000 0.000 0.194 185 E C 0.667 177.248 176.600 -0.031 0.000 1.062 185 E CA 0.586 56.938 56.400 -0.079 0.000 0.867 185 E CB 0.320 29.978 29.700 -0.070 0.000 0.888 185 E HN 0.877 nan 8.360 nan 0.000 0.510 186 G N 1.841 110.639 108.800 -0.003 0.000 2.141 186 G HA2 0.036 3.996 3.960 0.000 0.000 0.177 186 G HA3 0.036 3.996 3.960 0.000 0.000 0.177 186 G C -2.552 172.443 174.900 0.159 0.000 1.510 186 G CA -0.835 44.303 45.100 0.063 0.000 1.082 186 G HN -0.180 nan 8.290 nan 0.000 0.622 187 P HA -0.039 nan 4.420 nan 0.000 0.218 187 P C 1.006 178.555 177.300 0.415 0.000 1.148 187 P CA 0.642 63.908 63.100 0.276 0.000 0.822 187 P CB 0.105 31.952 31.700 0.246 0.000 0.784 188 F N 0.148 120.207 119.950 0.182 0.000 2.943 188 F HA -0.198 4.329 4.527 0.000 0.000 0.258 188 F C -0.505 175.435 175.800 0.233 0.000 0.995 188 F CA 0.169 58.293 58.000 0.207 0.000 0.896 188 F CB -2.695 36.516 39.000 0.351 0.000 0.821 188 F HN -0.146 nan 8.300 nan 0.000 0.828 189 T N 2.313 116.951 114.554 0.139 0.000 2.853 189 T HA 0.242 4.592 4.350 0.000 0.000 0.298 189 T C -0.009 174.533 174.700 -0.263 0.000 0.978 189 T CA 0.370 62.479 62.100 0.015 0.000 1.152 189 T CB 0.420 69.273 68.868 -0.025 0.000 0.914 189 T HN 0.342 nan 8.240 nan 0.000 0.539 190 H N 1.548 120.453 119.070 -0.275 0.000 2.573 190 H HA 0.593 5.149 4.556 0.001 0.000 0.351 190 H C -0.066 174.961 175.328 -0.502 0.000 1.163 190 H CA -0.888 54.855 56.048 -0.509 0.000 1.205 190 H CB 1.209 30.439 29.762 -0.887 0.000 1.605 190 H HN 0.310 nan 8.280 nan 0.000 0.525 191 M N 3.293 122.678 119.600 -0.359 0.000 2.106 191 M HA 0.313 4.794 4.480 0.000 0.000 0.288 191 M C -2.077 174.184 176.300 -0.065 0.000 0.941 191 M CA -0.660 54.513 55.300 -0.211 0.000 0.934 191 M CB 0.309 32.864 32.600 -0.076 0.000 1.551 191 M HN 0.436 nan 8.290 nan 0.000 0.437 192 F N 2.498 122.455 119.950 0.013 0.000 2.482 192 F HA 0.466 4.994 4.527 0.000 0.000 0.331 192 F C 0.176 175.976 175.800 0.000 0.000 1.115 192 F CA -1.204 56.798 58.000 0.004 0.000 0.955 192 F CB 1.194 40.190 39.000 -0.006 0.000 1.136 192 F HN 0.385 nan 8.300 nan 0.000 0.452 193 D N 3.949 124.474 120.400 0.208 0.000 2.274 193 D HA 0.516 5.156 4.640 0.000 0.000 0.239 193 D C 0.191 176.545 176.300 0.090 0.000 1.104 193 D CA 0.170 54.240 54.000 0.117 0.000 0.840 193 D CB 1.425 42.280 40.800 0.092 0.000 1.100 193 D HN 0.296 nan 8.370 nan 0.000 0.477 194 I N 0.000 120.616 120.570 0.077 0.000 2.984 194 I HA 0.000 4.170 4.170 0.000 0.000 0.288 194 I CA 0.000 61.345 61.300 0.075 0.000 1.566 194 I CB 0.000 38.061 38.000 0.102 0.000 1.214 194 I HN 0.000 nan 8.210 nan 0.000 0.494