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 3i0u_1_B DATA FIRST_RESID 27 DATA SEQUENCE SANERLKNNF NILYNQIRQY PAYYFKVASN VPTYSDICQX XXVMYQGFQI DATA SEQUENCE VNHSGDVFIH ACRENPQXXG DFVGDKFHIS IAREQVPLAF QILSGLLFSE DATA SEQUENCE DSPIDKWKIT DMNRVSQQSR VGIGAQFTLY VKSDQECSQY SALLLHKIRQ DATA SEQUENCE FIMCLESNLL RSKIAPGEYP ASDVRPEDWK YVSYRNELRX XXXXXXXXXQ DATA SEQUENCE MLREEPFYRL MIE 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.604 174.600 0.007 0.000 1.055 27 S CA 0.000 58.203 58.200 0.005 0.000 1.107 27 S CB 0.000 63.202 63.200 0.003 0.000 0.593 28 A N 2.539 125.362 122.820 0.006 0.000 1.898 28 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 28 A C 1.891 179.479 177.584 0.008 0.000 1.183 28 A CA 1.298 53.340 52.037 0.008 0.000 0.622 28 A CB -0.927 18.076 19.000 0.006 0.000 0.824 28 A HN 0.791 nan 8.150 nan 0.000 0.444 29 N N -0.170 118.531 118.700 0.002 0.000 2.216 29 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 29 N C 1.499 177.010 175.510 0.000 0.000 1.017 29 N CA 1.108 54.156 53.050 -0.004 0.000 0.861 29 N CB -0.189 38.290 38.487 -0.013 0.000 0.986 29 N HN 0.366 nan 8.380 nan 0.000 0.428 30 E N 0.931 121.133 120.200 0.004 0.000 2.147 30 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 30 E C 1.998 178.611 176.600 0.022 0.000 1.005 30 E CA 0.810 57.217 56.400 0.011 0.000 0.810 30 E CB -0.241 29.464 29.700 0.009 0.000 0.736 30 E HN 0.306 nan 8.360 nan 0.000 0.460 31 R N 0.400 120.914 120.500 0.023 0.000 2.082 31 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 31 R C 2.513 178.842 176.300 0.048 0.000 1.136 31 R CA 1.142 57.261 56.100 0.032 0.000 0.935 31 R CB -0.666 29.650 30.300 0.027 0.000 0.842 31 R HN 0.103 nan 8.270 nan 0.000 0.430 32 L N 0.865 122.116 121.223 0.046 0.000 2.046 32 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 32 L C 2.210 179.137 176.870 0.096 0.000 1.077 32 L CA 1.785 56.665 54.840 0.067 0.000 0.747 32 L CB -0.290 41.794 42.059 0.041 0.000 0.896 32 L HN 0.163 nan 8.230 nan 0.000 0.432 33 K N -0.877 119.556 120.400 0.054 0.000 2.026 33 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 33 K C 1.993 178.668 176.600 0.126 0.000 1.048 33 K CA 1.605 57.926 56.287 0.055 0.000 0.929 33 K CB -0.396 32.107 32.500 0.005 0.000 0.713 33 K HN 0.231 nan 8.250 nan 0.000 0.439 34 N N 1.437 120.190 118.700 0.089 0.000 2.104 34 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 34 N C 1.379 176.952 175.510 0.106 0.000 1.024 34 N CA 1.303 54.405 53.050 0.086 0.000 0.853 34 N CB -0.198 38.322 38.487 0.055 0.000 1.008 34 N HN 0.161 nan 8.380 nan 0.000 0.424 35 N N -0.403 118.367 118.700 0.117 0.000 2.244 35 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 35 N C 1.473 177.075 175.510 0.152 0.000 1.016 35 N CA 0.419 53.538 53.050 0.115 0.000 0.866 35 N CB -0.507 38.042 38.487 0.104 0.000 0.980 35 N HN 0.319 nan 8.380 nan 0.000 0.430 36 F N 2.236 122.217 119.950 0.051 0.000 2.146 36 F HA -0.071 4.456 4.527 0.000 0.000 0.298 36 F C 1.734 177.580 175.800 0.077 0.000 1.096 36 F CA 1.187 59.224 58.000 0.061 0.000 1.275 36 F CB -0.068 38.950 39.000 0.030 0.000 1.008 36 F HN -0.052 nan 8.300 nan 0.000 0.480 37 N N 0.786 119.611 118.700 0.208 0.000 2.270 37 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 37 N C 1.978 177.526 175.510 0.063 0.000 1.016 37 N CA 1.398 54.529 53.050 0.135 0.000 0.870 37 N CB -0.435 38.136 38.487 0.139 0.000 0.979 37 N HN 0.355 nan 8.380 nan 0.000 0.431 38 I N 0.907 121.503 120.570 0.043 0.000 2.091 38 I HA -0.283 3.887 4.170 -0.000 0.000 0.239 38 I C 2.084 178.187 176.117 -0.024 0.000 1.061 38 I CA 1.093 62.401 61.300 0.013 0.000 1.317 38 I CB -0.220 37.795 38.000 0.026 0.000 1.031 38 I HN 0.087 nan 8.210 nan 0.000 0.401 39 L N -0.912 120.282 121.223 -0.048 0.000 2.017 39 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 39 L C 2.666 179.457 176.870 -0.131 0.000 1.073 39 L CA 1.617 56.407 54.840 -0.083 0.000 0.745 39 L CB -0.758 41.240 42.059 -0.102 0.000 0.894 39 L HN 0.285 nan 8.230 nan 0.000 0.432 40 Y N 1.157 121.255 120.300 -0.338 0.000 2.114 40 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 40 Y C 2.569 178.359 175.900 -0.183 0.000 1.143 40 Y CA 1.789 59.700 58.100 -0.315 0.000 1.135 40 Y CB -0.199 38.039 38.460 -0.370 0.000 0.980 40 Y HN 0.202 nan 8.280 nan 0.000 0.499 41 N N 0.205 118.872 118.700 -0.055 0.000 2.309 41 N HA -0.163 4.577 4.740 -0.000 0.000 0.182 41 N C 1.718 177.085 175.510 -0.238 0.000 1.018 41 N CA 1.402 54.373 53.050 -0.131 0.000 0.876 41 N CB -0.266 38.209 38.487 -0.020 0.000 0.972 41 N HN 0.603 nan 8.380 nan 0.000 0.434 42 Q N 0.457 120.115 119.800 -0.237 0.000 2.079 42 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 42 Q C 2.131 177.805 176.000 -0.543 0.000 0.974 42 Q CA 0.737 56.324 55.803 -0.360 0.000 0.840 42 Q CB 0.006 28.603 28.738 -0.235 0.000 0.898 42 Q HN 0.356 nan 8.270 nan 0.000 0.430 43 I N 0.600 120.978 120.570 -0.319 0.000 2.194 43 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 43 I C 2.055 177.966 176.117 -0.344 0.000 1.093 43 I CA 1.361 62.529 61.300 -0.221 0.000 1.355 43 I CB -0.211 37.698 38.000 -0.152 0.000 1.046 43 I HN 0.150 nan 8.210 nan 0.000 0.413 44 R N 0.131 120.402 120.500 -0.380 0.000 2.276 44 R HA -0.055 4.285 4.340 -0.000 0.000 0.203 44 R C 2.017 178.147 176.300 -0.284 0.000 1.017 44 R CA 0.456 56.369 56.100 -0.310 0.000 1.010 44 R CB -0.180 29.922 30.300 -0.330 0.000 0.900 44 R HN 0.514 nan 8.270 nan 0.000 0.469 45 Q N -0.208 119.358 119.800 -0.390 0.000 2.230 45 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 45 Q C -0.309 175.497 176.000 -0.324 0.000 0.963 45 Q CA 0.777 56.361 55.803 -0.365 0.000 0.866 45 Q CB 0.197 28.680 28.738 -0.425 0.000 0.931 45 Q HN 0.210 nan 8.270 nan 0.000 0.452 46 Y N 1.582 121.701 120.300 -0.302 0.000 2.346 46 Y HA 0.144 4.694 4.550 -0.000 0.000 0.330 46 Y C -1.644 174.134 175.900 -0.203 0.000 1.178 46 Y CA -3.024 54.888 58.100 -0.314 0.000 1.331 46 Y CB -0.200 37.880 38.460 -0.633 0.000 1.253 46 Y HN 0.106 nan 8.280 nan 0.000 0.529 47 P HA 0.202 nan 4.420 nan 0.000 0.274 47 P C -0.872 176.544 177.300 0.193 0.000 1.246 47 P CA -0.541 62.626 63.100 0.112 0.000 0.795 47 P CB 0.658 32.414 31.700 0.094 0.000 1.006 48 A N 1.443 124.316 122.820 0.090 0.000 2.567 48 A HA 0.005 4.325 4.320 -0.000 0.000 0.240 48 A C -0.352 177.065 177.584 -0.279 0.000 1.053 48 A CA 0.350 52.348 52.037 -0.065 0.000 0.755 48 A CB -0.969 17.925 19.000 -0.177 0.000 0.978 48 A HN 0.563 nan 8.150 nan 0.000 0.507 49 Y N 1.987 121.996 120.300 -0.485 0.000 2.334 49 Y HA 0.538 5.088 4.550 -0.000 0.000 0.328 49 Y C -0.908 174.435 175.900 -0.929 0.000 1.130 49 Y CA 0.012 57.748 58.100 -0.606 0.000 1.163 49 Y CB 1.108 39.215 38.460 -0.588 0.000 1.207 49 Y HN 0.609 nan 8.280 nan 0.000 0.471 50 Y N 5.020 124.888 120.300 -0.719 0.000 2.376 50 Y HA 0.423 4.973 4.550 0.000 0.000 0.340 50 Y C -1.266 174.335 175.900 -0.498 0.000 0.965 50 Y CA -1.086 56.756 58.100 -0.430 0.000 1.078 50 Y CB 0.964 39.253 38.460 -0.285 0.000 1.193 50 Y HN 0.417 nan 8.280 nan 0.000 0.452 51 F N 2.392 122.492 119.950 0.251 0.000 2.410 51 F HA 0.348 4.875 4.527 -0.000 0.000 0.349 51 F C 0.426 176.324 175.800 0.163 0.000 1.117 51 F CA -1.171 56.981 58.000 0.253 0.000 1.104 51 F CB 1.181 40.359 39.000 0.295 0.000 1.122 51 F HN 0.276 nan 8.300 nan 0.000 0.483 52 K N 3.569 124.132 120.400 0.272 0.000 2.378 52 K HA 0.278 4.598 4.320 -0.000 0.000 0.288 52 K C -0.798 175.921 176.600 0.198 0.000 1.057 52 K CA -0.227 56.166 56.287 0.177 0.000 0.971 52 K CB 0.526 33.106 32.500 0.133 0.000 0.975 52 K HN 0.527 nan 8.250 nan 0.000 0.475 53 V N 4.323 124.324 119.914 0.145 0.000 2.508 53 V HA 0.138 4.258 4.120 -0.000 0.000 0.281 53 V C 0.368 176.528 176.094 0.109 0.000 1.041 53 V CA -0.347 62.027 62.300 0.123 0.000 1.016 53 V CB 0.853 32.718 31.823 0.070 0.000 0.984 53 V HN 0.966 nan 8.190 nan 0.000 0.478 54 A N 4.465 127.364 122.820 0.132 0.000 2.520 54 A HA 0.383 4.703 4.320 -0.000 0.000 0.245 54 A C 1.230 178.848 177.584 0.056 0.000 1.072 54 A CA 0.506 52.617 52.037 0.124 0.000 0.761 54 A CB 0.316 19.435 19.000 0.198 0.000 1.004 54 A HN 1.159 nan 8.150 nan 0.000 0.499 55 S N 1.849 117.571 115.700 0.038 0.000 2.566 55 S HA 0.040 4.510 4.470 -0.000 0.000 0.234 55 S C 0.531 175.120 174.600 -0.018 0.000 1.075 55 S CA -0.028 58.176 58.200 0.006 0.000 0.926 55 S CB -0.181 63.027 63.200 0.013 0.000 0.811 55 S HN 0.632 nan 8.310 nan 0.000 0.518 56 N N 3.380 122.075 118.700 -0.008 0.000 2.671 56 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 56 N C -0.557 174.878 175.510 -0.126 0.000 1.188 56 N CA 0.174 53.204 53.050 -0.033 0.000 1.065 56 N CB 0.931 39.427 38.487 0.014 0.000 1.415 56 N HN 0.545 nan 8.380 nan 0.000 0.511 57 V N 0.234 120.032 119.914 -0.193 0.000 2.680 57 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 57 V C -2.176 173.690 176.094 -0.380 0.000 1.052 57 V CA -2.106 59.966 62.300 -0.381 0.000 0.908 57 V CB 2.047 33.710 31.823 -0.267 0.000 1.001 57 V HN 0.217 nan 8.190 nan 0.000 0.431 58 P HA 0.261 nan 4.420 nan 0.000 0.272 58 P C 0.174 177.475 177.300 0.002 0.000 1.223 58 P CA 0.190 63.015 63.100 -0.459 0.000 0.784 58 P CB 0.865 32.055 31.700 -0.851 0.000 0.923 59 T N -1.036 113.553 114.554 0.058 0.000 2.788 59 T HA 0.046 4.396 4.350 -0.000 0.000 0.280 59 T C 1.083 175.943 174.700 0.267 0.000 0.984 59 T CA -0.234 62.000 62.100 0.223 0.000 0.972 59 T CB 0.139 69.082 68.868 0.124 0.000 1.039 59 T HN 0.358 nan 8.240 nan 0.000 0.530 60 Y N 1.346 121.743 120.300 0.161 0.000 2.165 60 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 60 Y C 2.897 178.718 175.900 -0.131 0.000 1.155 60 Y CA 2.478 60.480 58.100 -0.164 0.000 1.164 60 Y CB -0.759 37.654 38.460 -0.079 0.000 0.978 60 Y HN 0.817 nan 8.280 nan 0.000 0.513 61 S N -0.878 114.781 115.700 -0.067 0.000 2.423 61 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 61 S C 1.649 176.170 174.600 -0.132 0.000 1.014 61 S CA 1.223 59.340 58.200 -0.138 0.000 0.965 61 S CB -0.470 62.719 63.200 -0.018 0.000 0.785 61 S HN 0.484 nan 8.310 nan 0.000 0.495 62 D N 2.691 123.048 120.400 -0.072 0.000 2.117 62 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 62 D C 2.038 178.325 176.300 -0.022 0.000 0.987 62 D CA 1.643 55.629 54.000 -0.024 0.000 0.829 62 D CB -0.490 40.300 40.800 -0.017 0.000 0.961 62 D HN 0.746 nan 8.370 nan 0.000 0.460 63 I N -1.401 119.104 120.570 -0.107 0.000 2.676 63 I HA -0.103 4.067 4.170 -0.000 0.000 0.259 63 I C 1.992 178.002 176.117 -0.177 0.000 1.194 63 I CA 0.621 61.874 61.300 -0.079 0.000 1.473 63 I CB -0.491 37.455 38.000 -0.090 0.000 1.096 63 I HN -0.137 nan 8.210 nan 0.000 0.443 64 C N 0.728 119.839 119.300 -0.316 0.000 2.437 64 C HA 0.022 4.482 4.460 -0.000 0.000 0.283 64 C C 1.495 176.404 174.990 -0.136 0.000 1.424 64 C CA 0.592 59.438 59.018 -0.287 0.000 1.782 64 C CB -1.543 25.972 27.740 -0.374 0.000 1.833 64 C HN 0.614 nan 8.230 nan 0.000 0.532 70 M N 4.613 124.040 119.600 -0.287 0.000 2.188 70 M HA 0.589 5.069 4.480 -0.000 0.000 0.357 70 M C -1.403 174.670 176.300 -0.378 0.000 1.204 70 M CA -0.093 55.093 55.300 -0.190 0.000 1.095 70 M CB 1.156 33.709 32.600 -0.078 0.000 1.604 70 M HN 0.687 nan 8.290 nan 0.000 0.464 71 Y N 1.791 122.197 120.300 0.178 0.000 2.373 71 Y HA 0.228 4.778 4.550 -0.000 0.000 0.336 71 Y C 0.244 176.313 175.900 0.281 0.000 0.979 71 Y CA -0.794 57.377 58.100 0.118 0.000 1.080 71 Y CB 1.403 39.811 38.460 -0.087 0.000 1.190 71 Y HN 0.666 nan 8.280 nan 0.000 0.446 72 Q N 1.957 121.976 119.800 0.365 0.000 2.453 72 Q HA -0.255 4.085 4.340 -0.000 0.000 0.294 72 Q C 1.232 177.506 176.000 0.457 0.000 1.295 72 Q CA 1.455 57.500 55.803 0.403 0.000 0.853 72 Q CB -1.742 27.290 28.738 0.489 0.000 1.193 72 Q HN 1.362 nan 8.270 nan 0.000 0.461 73 G N -1.499 107.461 108.800 0.268 0.000 2.234 73 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 73 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 73 G C -0.082 174.800 174.900 -0.030 0.000 0.987 73 G CA 0.265 45.413 45.100 0.080 0.000 0.625 73 G HN 0.328 nan 8.290 nan 0.000 0.532 74 F N 1.630 121.725 119.950 0.241 0.000 2.410 74 F HA 0.562 5.089 4.527 -0.000 0.000 0.349 74 F C 0.785 176.674 175.800 0.148 0.000 1.117 74 F CA -0.516 57.598 58.000 0.191 0.000 1.104 74 F CB 1.506 40.676 39.000 0.282 0.000 1.122 74 F HN 0.063 nan 8.300 nan 0.000 0.483 75 Q N 3.852 123.755 119.800 0.171 0.000 2.267 75 Q HA 0.366 4.706 4.340 -0.000 0.000 0.255 75 Q C -0.909 175.148 176.000 0.096 0.000 0.923 75 Q CA -0.448 55.409 55.803 0.091 0.000 0.925 75 Q CB 0.878 29.625 28.738 0.016 0.000 1.195 75 Q HN 0.467 nan 8.270 nan 0.000 0.417 76 I N 5.176 125.805 120.570 0.100 0.000 2.362 76 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 76 I C -0.176 175.978 176.117 0.062 0.000 0.994 76 I CA -0.636 60.729 61.300 0.108 0.000 1.158 76 I CB 1.178 39.325 38.000 0.246 0.000 1.315 76 I HN 0.382 nan 8.210 nan 0.000 0.451 77 V N 3.288 123.240 119.914 0.063 0.000 2.656 77 V HA 0.643 4.763 4.120 -0.000 0.000 0.307 77 V C -0.543 175.605 176.094 0.090 0.000 1.051 77 V CA -0.621 61.717 62.300 0.063 0.000 0.893 77 V CB 2.200 34.050 31.823 0.043 0.000 0.999 77 V HN 0.761 nan 8.190 nan 0.000 0.426 78 N N 2.222 120.956 118.700 0.057 0.000 2.804 78 N HA 0.411 5.151 4.740 -0.000 0.000 0.251 78 N C -0.299 175.235 175.510 0.040 0.000 1.250 78 N CA 0.193 53.271 53.050 0.047 0.000 0.820 78 N CB 0.438 38.920 38.487 -0.009 0.000 1.156 78 N HN 1.198 nan 8.380 nan 0.000 0.512 79 H N -0.210 118.902 119.070 0.070 0.000 2.582 79 H HA 0.289 4.845 4.556 -0.000 0.000 0.345 79 H C 1.504 176.855 175.328 0.038 0.000 1.104 79 H CA 0.012 56.087 56.048 0.044 0.000 1.390 79 H CB 0.874 30.662 29.762 0.043 0.000 1.461 79 H HN 0.593 nan 8.280 nan 0.000 0.551 80 S N 1.608 117.318 115.700 0.016 0.000 2.500 80 S HA -0.058 4.412 4.470 -0.000 0.000 0.239 80 S C 2.487 177.095 174.600 0.013 0.000 0.989 80 S CA 1.079 59.282 58.200 0.005 0.000 0.951 80 S CB -0.610 62.588 63.200 -0.004 0.000 0.759 80 S HN 1.057 nan 8.310 nan 0.000 0.523 81 G N 1.911 110.729 108.800 0.030 0.000 2.479 81 G HA2 0.057 4.017 3.960 -0.000 0.000 0.220 81 G HA3 0.057 4.017 3.960 -0.000 0.000 0.220 81 G C 0.284 175.221 174.900 0.061 0.000 1.115 81 G CA 0.944 46.067 45.100 0.039 0.000 0.757 81 G HN 0.822 nan 8.290 nan 0.000 0.560 82 D N -2.865 117.583 120.400 0.080 0.000 2.615 82 D HA 0.099 4.739 4.640 -0.000 0.000 0.267 82 D C 0.306 176.585 176.300 -0.035 0.000 1.236 82 D CA -0.843 53.201 54.000 0.074 0.000 0.839 82 D CB 1.140 42.083 40.800 0.239 0.000 1.380 82 D HN -0.125 nan 8.370 nan 0.000 0.433 83 V N -0.072 119.704 119.914 -0.230 0.000 3.592 83 V HA 0.173 4.293 4.120 -0.000 0.000 0.272 83 V C -0.559 175.178 176.094 -0.596 0.000 1.228 83 V CA 0.588 62.632 62.300 -0.427 0.000 1.173 83 V CB -1.397 30.132 31.823 -0.491 0.000 0.873 83 V HN 0.340 nan 8.190 nan 0.000 0.476 84 F N -0.347 119.568 119.950 -0.058 0.000 2.483 84 F HA 0.591 5.118 4.527 -0.000 0.000 0.329 84 F C 0.141 175.801 175.800 -0.233 0.000 1.064 84 F CA -1.106 56.782 58.000 -0.186 0.000 0.986 84 F CB 1.206 40.005 39.000 -0.336 0.000 1.218 84 F HN -0.261 nan 8.300 nan 0.000 0.484 85 I N 2.542 123.089 120.570 -0.039 0.000 2.355 85 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 85 I C -0.470 175.554 176.117 -0.154 0.000 0.999 85 I CA -0.470 60.789 61.300 -0.069 0.000 1.163 85 I CB 0.681 38.641 38.000 -0.067 0.000 1.316 85 I HN 0.438 nan 8.210 nan 0.000 0.454 86 H N 5.195 124.269 119.070 0.007 0.000 2.473 86 H HA 0.678 5.234 4.556 -0.000 0.000 0.327 86 H C -0.383 174.806 175.328 -0.230 0.000 1.105 86 H CA -0.597 55.405 56.048 -0.077 0.000 1.280 86 H CB 1.929 31.664 29.762 -0.045 0.000 1.450 86 H HN 0.646 nan 8.280 nan 0.000 0.492 87 A N 2.272 124.865 122.820 -0.378 0.000 2.356 87 A HA 0.486 4.806 4.320 -0.000 0.000 0.310 87 A C -0.829 176.560 177.584 -0.325 0.000 1.075 87 A CA -0.523 51.150 52.037 -0.607 0.000 0.746 87 A CB 1.114 19.015 19.000 -1.831 0.000 1.221 87 A HN 0.749 nan 8.150 nan 0.000 0.443 88 C N 2.817 122.093 119.300 -0.039 0.000 2.599 88 C HA 0.645 5.105 4.460 -0.000 0.000 0.354 88 C C -0.109 174.856 174.990 -0.041 0.000 1.092 88 C CA -0.587 58.427 59.018 -0.006 0.000 1.280 88 C CB 0.476 28.187 27.740 -0.049 0.000 1.829 88 C HN 1.033 nan 8.230 nan 0.000 0.454 89 R N 3.407 123.790 120.500 -0.196 0.000 2.296 89 R HA 0.217 4.557 4.340 -0.000 0.000 0.323 89 R C 1.537 177.704 176.300 -0.221 0.000 1.067 89 R CA 0.384 56.199 56.100 -0.476 0.000 0.946 89 R CB 0.656 30.494 30.300 -0.771 0.000 0.991 89 R HN 0.897 nan 8.270 nan 0.000 0.448 90 E N 2.360 122.460 120.200 -0.166 0.000 2.338 90 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 90 E C -0.279 176.271 176.600 -0.084 0.000 1.007 90 E CA 0.892 57.234 56.400 -0.096 0.000 0.849 90 E CB 0.124 29.785 29.700 -0.065 0.000 0.774 90 E HN 0.363 nan 8.360 nan 0.000 0.506 91 N N 2.629 121.266 118.700 -0.105 0.000 2.800 91 N HA 0.210 4.950 4.740 -0.000 0.000 0.240 91 N C -2.536 172.929 175.510 -0.075 0.000 1.096 91 N CA -1.539 51.468 53.050 -0.072 0.000 0.877 91 N CB 1.265 39.720 38.487 -0.054 0.000 1.138 91 N HN 0.162 nan 8.380 nan 0.000 0.509 92 P HA 0.008 nan 4.420 nan 0.000 0.267 92 P C -0.060 177.235 177.300 -0.008 0.000 1.200 92 P CA 0.204 63.285 63.100 -0.030 0.000 0.772 92 P CB 1.448 33.145 31.700 -0.006 0.000 0.855 97 D N 0.074 120.479 120.400 0.008 0.000 2.372 97 D HA 0.266 4.906 4.640 -0.000 0.000 0.243 97 D C -0.332 176.014 176.300 0.078 0.000 1.121 97 D CA 0.151 54.170 54.000 0.032 0.000 0.898 97 D CB 1.707 42.500 40.800 -0.012 0.000 1.202 97 D HN 0.181 nan 8.370 nan 0.000 0.428 98 F N 2.063 122.009 119.950 -0.006 0.000 2.541 98 F HA 0.093 4.620 4.527 -0.000 0.000 0.378 98 F C 0.569 176.368 175.800 -0.001 0.000 1.068 98 F CA -0.056 57.953 58.000 0.015 0.000 1.199 98 F CB 0.594 39.587 39.000 -0.012 0.000 1.091 98 F HN 0.046 nan 8.300 nan 0.000 0.555 99 V N 6.725 126.241 119.914 -0.663 0.000 3.070 99 V HA 0.356 4.476 4.120 -0.000 0.000 0.345 99 V C 0.832 176.529 176.094 -0.662 0.000 1.403 99 V CA 0.819 62.811 62.300 -0.513 0.000 1.155 99 V CB -0.004 31.643 31.823 -0.292 0.000 1.140 99 V HN 1.199 nan 8.190 nan 0.000 0.505 100 G N 0.079 108.063 108.800 -1.360 0.000 2.316 100 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.203 100 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.203 100 G C -0.138 174.481 174.900 -0.468 0.000 0.999 100 G CA -0.024 44.598 45.100 -0.797 0.000 0.649 100 G HN 0.494 nan 8.290 nan 0.000 0.489 101 D N 2.038 122.158 120.400 -0.467 0.000 2.280 101 D HA 0.525 5.165 4.640 -0.000 0.000 0.243 101 D C 0.419 176.691 176.300 -0.046 0.000 1.129 101 D CA 0.433 54.251 54.000 -0.303 0.000 0.848 101 D CB 1.358 41.644 40.800 -0.858 0.000 1.107 101 D HN 0.760 nan 8.370 nan 0.000 0.471 102 K N 0.455 120.760 120.400 -0.158 0.000 2.533 102 K HA 0.623 4.942 4.320 -0.000 0.000 0.272 102 K C -1.521 174.830 176.600 -0.415 0.000 0.985 102 K CA -0.859 55.321 56.287 -0.178 0.000 0.876 102 K CB 1.449 33.854 32.500 -0.158 0.000 1.452 102 K HN 0.074 nan 8.250 nan 0.000 0.439 103 F N 0.539 120.448 119.950 -0.070 0.000 2.563 103 F HA 0.420 4.947 4.527 0.000 0.000 0.316 103 F C 0.136 175.791 175.800 -0.241 0.000 1.076 103 F CA -0.691 57.305 58.000 -0.007 0.000 0.921 103 F CB 1.879 40.927 39.000 0.080 0.000 1.209 103 F HN 0.384 nan 8.300 nan 0.000 0.462 104 H N 2.861 122.107 119.070 0.293 0.000 2.529 104 H HA 0.584 5.140 4.556 -0.000 0.000 0.348 104 H C -0.681 174.782 175.328 0.226 0.000 1.152 104 H CA -0.576 55.603 56.048 0.219 0.000 1.202 104 H CB 2.343 32.221 29.762 0.194 0.000 1.562 104 H HN 0.414 nan 8.280 nan 0.000 0.515 105 I N 1.578 122.343 120.570 0.325 0.000 2.378 105 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 105 I C -0.037 176.273 176.117 0.323 0.000 0.992 105 I CA -0.442 60.975 61.300 0.195 0.000 1.154 105 I CB 1.587 39.458 38.000 -0.214 0.000 1.315 105 I HN 0.262 nan 8.210 nan 0.000 0.448 106 S N 6.924 122.800 115.700 0.294 0.000 2.438 106 S HA 0.611 5.081 4.470 -0.000 0.000 0.316 106 S C -0.287 174.427 174.600 0.189 0.000 1.084 106 S CA -0.527 57.797 58.200 0.208 0.000 1.107 106 S CB 0.809 64.053 63.200 0.074 0.000 0.981 106 S HN 0.285 nan 8.310 nan 0.000 0.466 107 I N 2.060 122.737 120.570 0.179 0.000 2.646 107 I HA 0.495 4.665 4.170 -0.000 0.000 0.299 107 I C 0.601 176.764 176.117 0.077 0.000 1.036 107 I CA -1.333 60.066 61.300 0.164 0.000 1.074 107 I CB 1.288 39.409 38.000 0.202 0.000 1.258 107 I HN 0.615 nan 8.210 nan 0.000 0.430 108 A N 4.808 127.661 122.820 0.055 0.000 2.567 108 A HA 0.040 4.359 4.320 -0.000 0.000 0.240 108 A C 1.630 179.221 177.584 0.012 0.000 1.053 108 A CA 0.173 52.221 52.037 0.018 0.000 0.755 108 A CB -0.145 18.868 19.000 0.021 0.000 0.978 108 A HN 0.894 nan 8.150 nan 0.000 0.507 109 R N 1.093 121.591 120.500 -0.003 0.000 2.133 109 R HA -0.235 4.105 4.340 -0.000 0.000 0.245 109 R C 1.280 177.566 176.300 -0.023 0.000 1.137 109 R CA 2.533 58.625 56.100 -0.012 0.000 0.947 109 R CB -0.206 30.085 30.300 -0.015 0.000 0.865 109 R HN 0.871 nan 8.270 nan 0.000 0.437 110 E N -0.045 120.144 120.200 -0.018 0.000 2.409 110 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 110 E C 1.242 177.825 176.600 -0.028 0.000 1.024 110 E CA 0.895 57.282 56.400 -0.022 0.000 0.861 110 E CB 0.188 29.881 29.700 -0.012 0.000 0.788 110 E HN 0.482 nan 8.360 nan 0.000 0.521 111 Q N -0.475 119.313 119.800 -0.019 0.000 2.219 111 Q HA 0.127 4.467 4.340 -0.000 0.000 0.209 111 Q C 1.394 177.381 176.000 -0.022 0.000 0.854 111 Q CA -0.114 55.681 55.803 -0.014 0.000 0.960 111 Q CB 0.854 29.597 28.738 0.009 0.000 1.116 111 Q HN 0.142 nan 8.270 nan 0.000 0.500 112 V N 1.511 121.391 119.914 -0.057 0.000 2.295 112 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 112 V C -0.807 175.146 176.094 -0.235 0.000 1.049 112 V CA 1.934 64.177 62.300 -0.095 0.000 1.024 112 V CB -1.259 30.473 31.823 -0.151 0.000 0.648 112 V HN 0.257 nan 8.190 nan 0.000 0.447 113 P HA -0.128 nan 4.420 nan 0.000 0.217 113 P C 1.883 179.167 177.300 -0.027 0.000 1.150 113 P CA 1.087 63.933 63.100 -0.423 0.000 0.832 113 P CB -0.035 31.501 31.700 -0.274 0.000 0.787 114 L N -0.610 120.600 121.223 -0.020 0.000 2.093 114 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 114 L C 2.236 179.114 176.870 0.015 0.000 1.085 114 L CA 1.697 56.545 54.840 0.013 0.000 0.755 114 L CB -1.469 40.585 42.059 -0.009 0.000 0.904 114 L HN -0.124 nan 8.230 nan 0.000 0.435 115 A N -1.376 121.462 122.820 0.031 0.000 1.929 115 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 115 A C 2.225 179.861 177.584 0.087 0.000 1.176 115 A CA 1.437 53.482 52.037 0.013 0.000 0.628 115 A CB -0.981 18.044 19.000 0.042 0.000 0.816 115 A HN 0.483 nan 8.150 nan 0.000 0.444 116 F N 0.794 120.824 119.950 0.133 0.000 2.134 116 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 116 F C 2.397 178.251 175.800 0.090 0.000 1.097 116 F CA 2.270 60.395 58.000 0.208 0.000 1.264 116 F CB -0.354 38.760 39.000 0.189 0.000 1.001 116 F HN 0.393 nan 8.300 nan 0.000 0.479 117 Q N 0.381 120.178 119.800 -0.006 0.000 2.119 117 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 117 Q C 2.194 178.078 176.000 -0.192 0.000 0.972 117 Q CA 2.051 57.786 55.803 -0.112 0.000 0.847 117 Q CB -0.289 28.478 28.738 0.048 0.000 0.903 117 Q HN 0.612 nan 8.270 nan 0.000 0.433 118 I N 0.301 120.772 120.570 -0.165 0.000 2.315 118 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 118 I C 1.814 177.768 176.117 -0.272 0.000 1.117 118 I CA 0.840 62.025 61.300 -0.191 0.000 1.404 118 I CB 0.082 37.973 38.000 -0.182 0.000 1.071 118 I HN 0.268 nan 8.210 nan 0.000 0.419 119 L N -0.231 120.784 121.223 -0.347 0.000 2.446 119 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 119 L C 2.547 179.149 176.870 -0.447 0.000 1.116 119 L CA 0.580 55.158 54.840 -0.437 0.000 0.844 119 L CB -0.379 41.361 42.059 -0.532 0.000 0.970 119 L HN 0.300 nan 8.230 nan 0.000 0.457 120 S N -0.202 115.199 115.700 -0.498 0.000 2.423 120 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 120 S C 2.032 176.585 174.600 -0.079 0.000 1.014 120 S CA 0.961 58.907 58.200 -0.424 0.000 0.965 120 S CB -0.748 62.086 63.200 -0.610 0.000 0.785 120 S HN 0.422 nan 8.310 nan 0.000 0.495 121 G N 1.434 110.163 108.800 -0.118 0.000 2.443 121 G HA2 0.055 4.015 3.960 -0.000 0.000 0.219 121 G HA3 0.055 4.015 3.960 -0.000 0.000 0.219 121 G C 1.373 176.282 174.900 0.015 0.000 1.131 121 G CA 0.676 45.764 45.100 -0.020 0.000 0.775 121 G HN 0.504 nan 8.290 nan 0.000 0.547 122 L N -0.373 120.792 121.223 -0.096 0.000 2.084 122 L HA 0.192 4.532 4.340 -0.000 0.000 0.202 122 L C 2.741 179.616 176.870 0.009 0.000 1.074 122 L CA 0.307 55.101 54.840 -0.077 0.000 0.757 122 L CB -0.324 41.501 42.059 -0.390 0.000 0.918 122 L HN 0.115 nan 8.230 nan 0.000 0.444 123 L N -1.240 119.837 121.223 -0.244 0.000 2.187 123 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 123 L C 1.561 178.115 176.870 -0.528 0.000 1.100 123 L CA 1.258 55.783 54.840 -0.526 0.000 0.765 123 L CB -0.312 41.018 42.059 -1.215 0.000 0.904 123 L HN 0.181 nan 8.230 nan 0.000 0.437 124 F N -1.039 118.825 119.950 -0.144 0.000 2.641 124 F HA 0.149 4.676 4.527 0.000 0.000 0.302 124 F C 1.498 177.433 175.800 0.226 0.000 1.098 124 F CA -0.348 57.616 58.000 -0.059 0.000 1.318 124 F CB 0.072 39.108 39.000 0.061 0.000 1.035 124 F HN -0.150 nan 8.300 nan 0.000 0.551 125 S N 1.170 117.065 115.700 0.325 0.000 2.549 125 S HA -0.015 4.455 4.470 -0.000 0.000 0.283 125 S C 1.502 176.333 174.600 0.385 0.000 1.320 125 S CA -0.388 58.013 58.200 0.334 0.000 1.058 125 S CB 0.587 63.973 63.200 0.311 0.000 0.882 125 S HN 0.620 nan 8.310 nan 0.000 0.498 126 E N 2.552 122.948 120.200 0.327 0.000 2.338 126 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 126 E C 0.305 177.052 176.600 0.246 0.000 1.007 126 E CA 0.932 57.494 56.400 0.271 0.000 0.849 126 E CB -0.106 29.715 29.700 0.202 0.000 0.774 126 E HN 0.673 nan 8.360 nan 0.000 0.506 127 D N 1.256 121.845 120.400 0.314 0.000 2.349 127 D HA -0.020 4.620 4.640 -0.000 0.000 0.215 127 D C 0.415 176.937 176.300 0.370 0.000 1.016 127 D CA 0.228 54.461 54.000 0.388 0.000 0.870 127 D CB 0.371 41.512 40.800 0.568 0.000 0.917 127 D HN 0.082 nan 8.370 nan 0.000 0.524 128 S N 2.238 118.039 115.700 0.167 0.000 2.549 128 S HA 0.050 4.520 4.470 -0.000 0.000 0.286 128 S C -1.616 172.814 174.600 -0.283 0.000 1.314 128 S CA -0.963 57.038 58.200 -0.331 0.000 1.062 128 S CB 1.312 64.335 63.200 -0.296 0.000 0.865 128 S HN -0.053 nan 8.310 nan 0.000 0.498 129 P HA 0.225 nan 4.420 nan 0.000 0.253 129 P C -0.413 176.803 177.300 -0.140 0.000 1.260 129 P CA 0.064 63.020 63.100 -0.240 0.000 0.800 129 P CB -0.087 31.471 31.700 -0.237 0.000 1.162 130 I N 1.345 121.813 120.570 -0.169 0.000 2.354 130 I HA 0.183 4.353 4.170 -0.000 0.000 0.286 130 I C 0.836 177.126 176.117 0.288 0.000 1.007 130 I CA -0.362 60.983 61.300 0.076 0.000 1.167 130 I CB 1.401 39.440 38.000 0.065 0.000 1.320 130 I HN -0.223 nan 8.210 nan 0.000 0.458 131 D N 4.256 124.811 120.400 0.257 0.000 2.305 131 D HA 0.013 4.653 4.640 -0.000 0.000 0.206 131 D C 0.786 177.251 176.300 0.276 0.000 0.974 131 D CA 0.897 55.035 54.000 0.229 0.000 0.871 131 D CB 1.054 41.906 40.800 0.088 0.000 0.947 131 D HN 0.413 nan 8.370 nan 0.000 0.516 132 K N 0.930 121.514 120.400 0.308 0.000 2.507 132 K HA 0.274 4.594 4.320 -0.000 0.000 0.252 132 K C -1.387 175.492 176.600 0.465 0.000 0.943 132 K CA -0.788 55.646 56.287 0.245 0.000 0.808 132 K CB 1.735 34.294 32.500 0.099 0.000 1.142 132 K HN -0.082 nan 8.250 nan 0.000 0.426 133 W N 1.087 122.550 121.300 0.271 0.000 3.029 133 W HA 0.768 5.428 4.660 -0.000 0.000 0.339 133 W C -1.479 175.148 176.519 0.179 0.000 1.198 133 W CA -0.951 56.519 57.345 0.209 0.000 1.148 133 W CB 0.448 29.969 29.460 0.102 0.000 1.451 133 W HN 0.598 nan 8.180 nan 0.000 0.564 134 K N 1.299 121.952 120.400 0.423 0.000 2.477 134 K HA 0.820 5.140 4.320 -0.000 0.000 0.255 134 K C -1.887 174.861 176.600 0.246 0.000 0.952 134 K CA -0.951 55.436 56.287 0.166 0.000 0.826 134 K CB 2.963 35.364 32.500 -0.164 0.000 1.331 134 K HN 0.778 nan 8.250 nan 0.000 0.437 135 I N 1.450 122.143 120.570 0.205 0.000 2.569 135 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 135 I C -0.183 176.051 176.117 0.196 0.000 1.088 135 I CA -0.464 60.897 61.300 0.102 0.000 1.047 135 I CB 2.326 40.270 38.000 -0.093 0.000 1.237 135 I HN 0.791 nan 8.210 nan 0.000 0.421 136 T N 4.618 119.307 114.554 0.224 0.000 2.933 136 T HA -0.059 4.291 4.350 -0.000 0.000 0.306 136 T C -0.147 174.554 174.700 0.002 0.000 1.045 136 T CA 0.297 62.412 62.100 0.025 0.000 1.143 136 T CB 0.003 68.866 68.868 -0.008 0.000 1.003 136 T HN 0.453 nan 8.240 nan 0.000 0.540 137 D N 3.607 123.954 120.400 -0.090 0.000 2.441 137 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 137 D C 1.119 177.411 176.300 -0.015 0.000 1.156 137 D CA -0.656 53.311 54.000 -0.055 0.000 0.896 137 D CB 0.453 41.176 40.800 -0.127 0.000 1.028 137 D HN 0.217 nan 8.370 nan 0.000 0.509 138 M N 2.409 122.076 119.600 0.111 0.000 2.419 138 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 138 M C 1.182 177.495 176.300 0.022 0.000 1.073 138 M CA 0.921 56.257 55.300 0.059 0.000 1.056 138 M CB -0.750 31.901 32.600 0.086 0.000 1.394 138 M HN 0.426 nan 8.290 nan 0.000 0.444 139 N N -0.472 118.236 118.700 0.012 0.000 2.395 139 N HA -0.038 4.702 4.740 -0.000 0.000 0.175 139 N C 1.561 177.050 175.510 -0.035 0.000 1.029 139 N CA 0.568 53.611 53.050 -0.011 0.000 0.897 139 N CB -0.013 38.463 38.487 -0.019 0.000 0.991 139 N HN 0.297 nan 8.380 nan 0.000 0.441 140 R N 0.481 120.946 120.500 -0.058 0.000 2.280 140 R HA 0.204 4.544 4.340 -0.000 0.000 0.195 140 R C 0.353 176.604 176.300 -0.082 0.000 0.935 140 R CA -0.035 56.021 56.100 -0.074 0.000 1.033 140 R CB 0.281 30.523 30.300 -0.097 0.000 0.964 140 R HN -0.061 nan 8.270 nan 0.000 0.489 141 V N -0.291 119.575 119.914 -0.080 0.000 2.716 141 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 141 V C 0.094 176.156 176.094 -0.054 0.000 1.053 141 V CA -0.477 61.771 62.300 -0.086 0.000 0.984 141 V CB 1.987 33.751 31.823 -0.099 0.000 1.021 141 V HN 0.118 nan 8.190 nan 0.000 0.467 142 S N 2.548 118.218 115.700 -0.050 0.000 2.603 142 S HA 0.195 4.665 4.470 -0.000 0.000 0.268 142 S C 0.750 175.334 174.600 -0.027 0.000 1.317 142 S CA -0.516 57.665 58.200 -0.033 0.000 1.012 142 S CB 1.312 64.496 63.200 -0.027 0.000 0.926 142 S HN 0.822 nan 8.310 nan 0.000 0.539 143 Q N 1.755 121.543 119.800 -0.020 0.000 2.020 143 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 143 Q C 1.354 177.345 176.000 -0.015 0.000 0.974 143 Q CA 1.619 57.412 55.803 -0.017 0.000 0.829 143 Q CB -0.364 28.366 28.738 -0.013 0.000 0.894 143 Q HN 0.722 nan 8.270 nan 0.000 0.433 144 Q N 0.590 120.382 119.800 -0.013 0.000 2.280 144 Q HA 0.141 4.481 4.340 -0.000 0.000 0.202 144 Q C 0.195 176.188 176.000 -0.010 0.000 0.903 144 Q CA -0.120 55.676 55.803 -0.011 0.000 0.948 144 Q CB 0.475 29.207 28.738 -0.009 0.000 1.058 144 Q HN 0.048 nan 8.270 nan 0.000 0.493 145 S N 0.343 116.035 115.700 -0.013 0.000 2.533 145 S HA 0.204 4.674 4.470 -0.000 0.000 0.282 145 S C 1.525 176.123 174.600 -0.004 0.000 1.304 145 S CA 0.281 58.474 58.200 -0.011 0.000 1.063 145 S CB 1.066 64.252 63.200 -0.023 0.000 0.881 145 S HN 0.521 nan 8.310 nan 0.000 0.493 146 R N 3.274 123.777 120.500 0.004 0.000 2.200 146 R HA -0.011 4.329 4.340 -0.000 0.000 0.234 146 R C 2.001 178.311 176.300 0.016 0.000 1.127 146 R CA 1.949 58.053 56.100 0.006 0.000 0.989 146 R CB -1.408 28.898 30.300 0.009 0.000 0.869 146 R HN 0.758 nan 8.270 nan 0.000 0.459 147 V N -0.727 119.206 119.914 0.031 0.000 3.621 147 V HA 0.316 4.436 4.120 -0.000 0.000 0.285 147 V C 1.939 178.058 176.094 0.042 0.000 1.346 147 V CA 0.905 63.246 62.300 0.070 0.000 1.104 147 V CB 0.764 32.685 31.823 0.164 0.000 0.913 147 V HN 0.607 nan 8.190 nan 0.000 0.432 148 G N -0.883 107.919 108.800 0.004 0.000 2.743 148 G HA2 0.020 3.980 3.960 -0.000 0.000 0.206 148 G HA3 0.020 3.980 3.960 -0.000 0.000 0.206 148 G C 1.300 176.198 174.900 -0.004 0.000 1.115 148 G CA 0.305 45.400 45.100 -0.009 0.000 0.782 148 G HN 0.430 nan 8.290 nan 0.000 0.524 149 I N 0.417 120.984 120.570 -0.006 0.000 2.928 149 I HA 0.292 4.462 4.170 -0.000 0.000 0.266 149 I C 1.101 177.206 176.117 -0.021 0.000 1.234 149 I CA 0.936 62.227 61.300 -0.016 0.000 1.483 149 I CB 0.241 38.227 38.000 -0.022 0.000 1.097 149 I HN 0.212 nan 8.210 nan 0.000 0.455 150 G N -1.604 107.197 108.800 0.002 0.000 2.428 150 G HA2 0.406 4.366 3.960 -0.000 0.000 0.304 150 G HA3 0.406 4.366 3.960 -0.000 0.000 0.304 150 G C -0.083 174.860 174.900 0.071 0.000 1.303 150 G CA -0.215 44.892 45.100 0.011 0.000 0.825 150 G HN 0.373 nan 8.290 nan 0.000 0.484 151 A N -1.194 121.694 122.820 0.112 0.000 2.665 151 A HA -0.218 4.102 4.320 -0.000 0.000 0.301 151 A C 1.458 179.192 177.584 0.250 0.000 1.509 151 A CA 2.360 54.490 52.037 0.155 0.000 0.789 151 A CB -1.600 17.333 19.000 -0.112 0.000 1.024 151 A HN 0.892 nan 8.150 nan 0.000 0.460 152 Q N -1.495 118.468 119.800 0.272 0.000 2.331 152 Q HA 0.323 4.663 4.340 -0.000 0.000 0.203 152 Q C 0.223 176.286 176.000 0.105 0.000 0.944 152 Q CA 1.126 57.035 55.803 0.177 0.000 0.892 152 Q CB 0.208 28.975 28.738 0.048 0.000 0.983 152 Q HN 0.842 nan 8.270 nan 0.000 0.482 153 F N -0.396 119.664 119.950 0.184 0.000 2.480 153 F HA 0.474 5.001 4.527 -0.000 0.000 0.329 153 F C -0.011 175.861 175.800 0.120 0.000 1.091 153 F CA -1.041 57.049 58.000 0.150 0.000 0.972 153 F CB 2.015 41.050 39.000 0.058 0.000 1.150 153 F HN -0.371 nan 8.300 nan 0.000 0.467 154 T N 4.215 118.882 114.554 0.189 0.000 2.824 154 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 154 T C -1.012 173.609 174.700 -0.132 0.000 0.993 154 T CA -0.565 61.463 62.100 -0.120 0.000 0.967 154 T CB 1.352 69.979 68.868 -0.401 0.000 0.960 154 T HN 0.113 nan 8.240 nan 0.000 0.441 155 L N 3.818 124.949 121.223 -0.152 0.000 2.316 155 L HA 0.448 4.788 4.340 -0.000 0.000 0.280 155 L C -0.949 175.923 176.870 0.002 0.000 1.006 155 L CA -0.925 53.943 54.840 0.046 0.000 0.836 155 L CB 0.264 42.438 42.059 0.190 0.000 1.221 155 L HN 0.632 nan 8.230 nan 0.000 0.418 156 Y N 2.606 123.033 120.300 0.212 0.000 2.350 156 Y HA 0.434 4.984 4.550 -0.000 0.000 0.340 156 Y C 0.449 176.523 175.900 0.290 0.000 1.006 156 Y CA -0.658 57.559 58.100 0.194 0.000 1.166 156 Y CB 1.088 39.531 38.460 -0.028 0.000 1.168 156 Y HN 0.218 nan 8.280 nan 0.000 0.502 157 V N 3.759 123.967 119.914 0.489 0.000 2.432 157 V HA 0.607 4.727 4.120 -0.000 0.000 0.275 157 V C 0.253 176.618 176.094 0.451 0.000 1.043 157 V CA -0.812 61.716 62.300 0.380 0.000 0.925 157 V CB 0.485 32.427 31.823 0.197 0.000 0.985 157 V HN 0.766 nan 8.190 nan 0.000 0.466 158 K N 2.401 123.034 120.400 0.389 0.000 2.185 158 K HA 0.787 5.107 4.320 -0.000 0.000 0.240 158 K C 0.267 177.085 176.600 0.364 0.000 0.983 158 K CA -0.154 56.333 56.287 0.334 0.000 0.873 158 K CB 1.578 34.221 32.500 0.238 0.000 1.118 158 K HN 0.952 nan 8.250 nan 0.000 0.441 159 S N 0.004 115.801 115.700 0.163 0.000 2.584 159 S HA 0.345 4.815 4.470 -0.000 0.000 0.273 159 S C -0.003 174.643 174.600 0.075 0.000 1.311 159 S CA 0.199 58.406 58.200 0.011 0.000 1.034 159 S CB 1.112 64.154 63.200 -0.263 0.000 0.939 159 S HN 0.788 nan 8.310 nan 0.000 0.513 160 D N 0.411 120.867 120.400 0.093 0.000 2.469 160 D HA 0.139 4.779 4.640 -0.000 0.000 0.213 160 D C 0.247 176.573 176.300 0.043 0.000 1.135 160 D CA -0.046 54.000 54.000 0.077 0.000 0.834 160 D CB 0.029 40.895 40.800 0.110 0.000 1.009 160 D HN 0.633 nan 8.370 nan 0.000 0.507 161 Q N 0.254 120.062 119.800 0.012 0.000 2.418 161 Q HA 0.293 4.633 4.340 -0.000 0.000 0.276 161 Q C -0.144 175.843 176.000 -0.021 0.000 1.081 161 Q CA -0.938 54.868 55.803 0.004 0.000 0.864 161 Q CB 1.905 30.653 28.738 0.018 0.000 1.384 161 Q HN 0.023 nan 8.270 nan 0.000 0.467 162 E N -0.177 120.017 120.200 -0.011 0.000 2.422 162 E HA -0.006 4.344 4.350 -0.000 0.000 0.260 162 E C 0.174 176.755 176.600 -0.032 0.000 1.108 162 E CA 0.155 56.545 56.400 -0.017 0.000 0.943 162 E CB 0.352 30.049 29.700 -0.005 0.000 0.961 162 E HN 0.812 nan 8.360 nan 0.000 0.443 163 C N 1.014 120.294 119.300 -0.034 0.000 4.356 163 C HA -0.160 4.300 4.460 -0.000 0.000 0.296 163 C C 0.809 175.751 174.990 -0.079 0.000 1.424 163 C CA 0.431 59.423 59.018 -0.042 0.000 2.000 163 C CB -3.194 24.531 27.740 -0.025 0.000 1.262 163 C HN 0.761 nan 8.230 nan 0.000 0.789 164 S N -1.094 114.546 115.700 -0.101 0.000 3.581 164 S HA -0.233 4.236 4.470 -0.000 0.000 0.354 164 S C 0.313 174.731 174.600 -0.303 0.000 1.059 164 S CA 1.656 59.753 58.200 -0.171 0.000 1.060 164 S CB -0.643 62.464 63.200 -0.156 0.000 0.908 164 S HN 0.919 nan 8.310 nan 0.000 0.475 165 Q N -0.786 118.873 119.800 -0.236 0.000 2.180 165 Q HA 0.571 4.911 4.340 -0.000 0.000 0.241 165 Q C -0.719 175.112 176.000 -0.281 0.000 0.970 165 Q CA -0.497 55.153 55.803 -0.255 0.000 0.919 165 Q CB 0.661 29.360 28.738 -0.064 0.000 1.222 165 Q HN 0.423 nan 8.270 nan 0.000 0.482 166 Y N 0.060 120.421 120.300 0.102 0.000 2.352 166 Y HA 0.192 4.742 4.550 -0.000 0.000 0.339 166 Y C 0.424 176.384 175.900 0.100 0.000 0.992 166 Y CA -0.836 57.337 58.100 0.123 0.000 1.100 166 Y CB 1.689 40.268 38.460 0.198 0.000 1.192 166 Y HN 0.539 nan 8.280 nan 0.000 0.458 167 S N 0.941 116.795 115.700 0.257 0.000 2.603 167 S HA 0.471 4.941 4.470 -0.000 0.000 0.268 167 S C 1.213 175.920 174.600 0.179 0.000 1.317 167 S CA -0.252 58.052 58.200 0.173 0.000 1.012 167 S CB 1.450 64.727 63.200 0.130 0.000 0.926 167 S HN 0.857 nan 8.310 nan 0.000 0.539 168 A N 1.669 124.588 122.820 0.165 0.000 2.019 168 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 168 A C 1.990 179.728 177.584 0.255 0.000 1.164 168 A CA 1.061 53.217 52.037 0.197 0.000 0.644 168 A CB -0.819 18.298 19.000 0.195 0.000 0.805 168 A HN 0.882 nan 8.150 nan 0.000 0.449 169 L N -0.859 120.451 121.223 0.145 0.000 2.072 169 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 169 L C 2.497 179.332 176.870 -0.059 0.000 1.079 169 L CA 1.094 55.867 54.840 -0.112 0.000 0.752 169 L CB -0.280 41.667 42.059 -0.188 0.000 0.906 169 L HN 0.457 nan 8.230 nan 0.000 0.436 170 L N -0.117 121.118 121.223 0.019 0.000 1.990 170 L HA -0.307 4.033 4.340 -0.000 0.000 0.213 170 L C 2.596 179.476 176.870 0.016 0.000 1.072 170 L CA 1.789 56.646 54.840 0.029 0.000 0.755 170 L CB -0.350 41.789 42.059 0.133 0.000 0.889 170 L HN 0.322 nan 8.230 nan 0.000 0.432 171 L N -1.195 120.059 121.223 0.052 0.000 2.079 171 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 171 L C 2.580 179.456 176.870 0.009 0.000 1.081 171 L CA 1.292 56.128 54.840 -0.007 0.000 0.752 171 L CB -0.802 41.244 42.059 -0.021 0.000 0.896 171 L HN 0.396 nan 8.230 nan 0.000 0.433 172 H N 0.676 119.718 119.070 -0.048 0.000 2.293 172 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 172 H C 2.245 177.513 175.328 -0.100 0.000 1.082 172 H CA 1.766 57.783 56.048 -0.051 0.000 1.308 172 H CB 0.072 29.828 29.762 -0.010 0.000 1.375 172 H HN 0.072 nan 8.280 nan 0.000 0.495 173 K N -0.170 120.070 120.400 -0.267 0.000 2.034 173 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 173 K C 2.348 178.892 176.600 -0.092 0.000 1.051 173 K CA 2.098 58.200 56.287 -0.308 0.000 0.931 173 K CB -0.261 32.036 32.500 -0.338 0.000 0.715 173 K HN 0.306 nan 8.250 nan 0.000 0.446 174 I N 0.501 121.015 120.570 -0.094 0.000 2.127 174 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 174 I C 2.543 178.597 176.117 -0.105 0.000 1.075 174 I CA 1.309 62.568 61.300 -0.069 0.000 1.334 174 I CB -0.331 37.685 38.000 0.027 0.000 1.040 174 I HN 0.170 nan 8.210 nan 0.000 0.405 175 R N 0.410 120.844 120.500 -0.110 0.000 2.136 175 R HA -0.248 4.092 4.340 -0.000 0.000 0.242 175 R C 2.421 178.647 176.300 -0.123 0.000 1.131 175 R CA 1.827 57.864 56.100 -0.106 0.000 0.937 175 R CB -0.394 29.866 30.300 -0.068 0.000 0.863 175 R HN 0.457 nan 8.270 nan 0.000 0.435 176 Q N -0.645 119.075 119.800 -0.132 0.000 2.124 176 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 176 Q C 1.956 178.003 176.000 0.078 0.000 0.977 176 Q CA 1.247 57.026 55.803 -0.039 0.000 0.850 176 Q CB -0.290 28.411 28.738 -0.062 0.000 0.901 176 Q HN 0.303 nan 8.270 nan 0.000 0.429 177 F N 1.275 121.114 119.950 -0.185 0.000 2.113 177 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 177 F C 2.033 177.541 175.800 -0.487 0.000 1.103 177 F CA 0.727 58.418 58.000 -0.514 0.000 1.248 177 F CB -0.152 38.447 39.000 -0.667 0.000 0.999 177 F HN -0.046 nan 8.300 nan 0.000 0.475 178 I N 0.294 120.622 120.570 -0.405 0.000 2.163 178 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 178 I C 2.438 178.227 176.117 -0.547 0.000 1.085 178 I CA 1.683 62.599 61.300 -0.641 0.000 1.347 178 I CB -1.402 36.107 38.000 -0.818 0.000 1.044 178 I HN 0.260 nan 8.210 nan 0.000 0.408 179 M N -0.665 118.723 119.600 -0.354 0.000 2.108 179 M HA -0.282 4.198 4.480 -0.000 0.000 0.261 179 M C 2.682 178.835 176.300 -0.245 0.000 1.066 179 M CA 1.656 56.816 55.300 -0.234 0.000 1.107 179 M CB -0.608 31.922 32.600 -0.115 0.000 1.356 179 M HN 0.351 nan 8.290 nan 0.000 0.406 180 C N 0.727 119.856 119.300 -0.285 0.000 2.453 180 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 180 C C 2.647 177.386 174.990 -0.419 0.000 1.262 180 C CA 0.711 59.555 59.018 -0.290 0.000 1.718 180 C CB -0.972 26.610 27.740 -0.263 0.000 2.031 180 C HN 0.490 nan 8.230 nan 0.000 0.480 181 L N 0.513 121.362 121.223 -0.622 0.000 1.989 181 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 181 L C 2.840 179.422 176.870 -0.480 0.000 1.071 181 L CA 1.684 56.143 54.840 -0.635 0.000 0.749 181 L CB -0.988 40.614 42.059 -0.760 0.000 0.890 181 L HN 0.335 nan 8.230 nan 0.000 0.431 182 E N -0.103 119.864 120.200 -0.389 0.000 2.065 182 E HA -0.280 4.070 4.350 -0.000 0.000 0.201 182 E C 2.378 178.881 176.600 -0.161 0.000 1.016 182 E CA 1.915 58.194 56.400 -0.202 0.000 0.818 182 E CB -0.425 29.182 29.700 -0.155 0.000 0.749 182 E HN 0.376 nan 8.360 nan 0.000 0.453 183 S N 0.468 116.069 115.700 -0.165 0.000 2.368 183 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 183 S C 1.746 176.258 174.600 -0.147 0.000 1.030 183 S CA 1.675 59.808 58.200 -0.111 0.000 0.999 183 S CB -0.148 62.994 63.200 -0.096 0.000 0.844 183 S HN 0.194 nan 8.310 nan 0.000 0.459 184 N N 0.504 119.069 118.700 -0.224 0.000 2.188 184 N HA 0.042 4.782 4.740 -0.000 0.000 0.184 184 N C 1.519 176.863 175.510 -0.276 0.000 1.018 184 N CA 0.986 53.897 53.050 -0.231 0.000 0.858 184 N CB -0.222 38.104 38.487 -0.268 0.000 0.989 184 N HN 0.223 nan 8.380 nan 0.000 0.426 185 L N 0.263 121.231 121.223 -0.424 0.000 2.056 185 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 185 L C 1.978 178.625 176.870 -0.370 0.000 1.078 185 L CA 1.114 55.587 54.840 -0.611 0.000 0.749 185 L CB -1.202 40.041 42.059 -1.360 0.000 0.901 185 L HN 0.245 nan 8.230 nan 0.000 0.433 186 L N -0.281 120.843 121.223 -0.165 0.000 2.046 186 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 186 L C 2.595 179.482 176.870 0.028 0.000 1.077 186 L CA 1.693 56.595 54.840 0.104 0.000 0.747 186 L CB -0.455 41.712 42.059 0.179 0.000 0.896 186 L HN 0.175 nan 8.230 nan 0.000 0.432 187 R N -1.437 119.046 120.500 -0.030 0.000 2.236 187 R HA 0.069 4.409 4.340 -0.000 0.000 0.208 187 R C 1.934 178.211 176.300 -0.038 0.000 1.036 187 R CA 0.864 56.948 56.100 -0.027 0.000 1.001 187 R CB -0.168 30.111 30.300 -0.035 0.000 0.896 187 R HN 0.303 nan 8.270 nan 0.000 0.464 188 S N 0.580 116.240 115.700 -0.067 0.000 2.603 188 S HA 0.056 4.526 4.470 -0.000 0.000 0.220 188 S C 0.134 174.713 174.600 -0.035 0.000 0.967 188 S CA 0.156 58.317 58.200 -0.064 0.000 0.920 188 S CB 0.131 63.267 63.200 -0.106 0.000 0.773 188 S HN 0.229 nan 8.310 nan 0.000 0.529 189 K N 1.035 121.431 120.400 -0.006 0.000 3.096 189 K HA -0.137 4.183 4.320 -0.000 0.000 0.266 189 K C -0.726 175.903 176.600 0.048 0.000 1.043 189 K CA 0.212 56.522 56.287 0.037 0.000 0.758 189 K CB -1.351 31.164 32.500 0.025 0.000 1.260 189 K HN 0.267 nan 8.250 nan 0.000 0.481 190 I N 1.179 121.778 120.570 0.047 0.000 2.496 190 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 190 I C 1.241 177.487 176.117 0.214 0.000 1.080 190 I CA 0.002 61.339 61.300 0.061 0.000 1.404 190 I CB 0.745 38.700 38.000 -0.074 0.000 1.403 190 I HN 0.252 nan 8.210 nan 0.000 0.539 191 A N 9.934 132.842 122.820 0.146 0.000 2.409 191 A HA 0.471 4.791 4.320 -0.000 0.000 0.267 191 A C -2.126 175.556 177.584 0.163 0.000 1.127 191 A CA -1.088 51.024 52.037 0.124 0.000 0.795 191 A CB -0.425 18.608 19.000 0.055 0.000 1.061 191 A HN 0.475 nan 8.150 nan 0.000 0.502 192 P HA 0.226 nan 4.420 nan 0.000 0.272 192 P C 0.487 177.741 177.300 -0.077 0.000 1.223 192 P CA 0.250 63.328 63.100 -0.036 0.000 0.784 192 P CB 1.009 32.549 31.700 -0.266 0.000 0.923 193 G N 0.958 109.694 108.800 -0.108 0.000 2.606 193 G HA2 0.274 4.234 3.960 -0.000 0.000 0.262 193 G HA3 0.274 4.234 3.960 -0.000 0.000 0.262 193 G C -0.864 173.800 174.900 -0.393 0.000 1.394 193 G CA -0.502 44.502 45.100 -0.160 0.000 1.044 193 G HN 0.567 nan 8.290 nan 0.000 0.553 194 E N -0.294 119.727 120.200 -0.298 0.000 2.130 194 E HA 0.329 4.679 4.350 -0.000 0.000 0.284 194 E C -0.862 175.562 176.600 -0.293 0.000 1.018 194 E CA -0.556 55.641 56.400 -0.338 0.000 0.817 194 E CB 0.280 29.897 29.700 -0.138 0.000 1.078 194 E HN 0.348 nan 8.360 nan 0.000 0.396 195 Y N 4.099 124.424 120.300 0.041 0.000 2.480 195 Y HA 0.197 4.747 4.550 -0.000 0.000 0.338 195 Y C -1.754 174.153 175.900 0.011 0.000 1.220 195 Y CA -2.325 55.804 58.100 0.048 0.000 1.430 195 Y CB -0.381 38.126 38.460 0.078 0.000 1.311 195 Y HN 0.497 nan 8.280 nan 0.000 0.575 196 P HA 0.148 nan 4.420 nan 0.000 0.275 196 P C 0.072 177.415 177.300 0.073 0.000 1.227 196 P CA -0.089 63.032 63.100 0.035 0.000 0.781 196 P CB 1.272 32.923 31.700 -0.082 0.000 0.906 197 A N 2.945 125.795 122.820 0.050 0.000 1.948 197 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 197 A C 2.218 179.819 177.584 0.029 0.000 1.177 197 A CA 2.358 54.423 52.037 0.046 0.000 0.636 197 A CB -1.731 17.288 19.000 0.032 0.000 0.815 197 A HN 0.636 nan 8.150 nan 0.000 0.449 198 S N 0.023 115.734 115.700 0.018 0.000 2.402 198 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 198 S C 0.389 174.987 174.600 -0.003 0.000 1.030 198 S CA 1.163 59.366 58.200 0.005 0.000 1.003 198 S CB -0.648 62.556 63.200 0.007 0.000 0.813 198 S HN 0.508 nan 8.310 nan 0.000 0.477 199 D N 1.103 121.520 120.400 0.029 0.000 2.329 199 D HA 0.525 5.165 4.640 -0.000 0.000 0.246 199 D C 0.042 176.341 176.300 -0.002 0.000 1.111 199 D CA -0.136 53.886 54.000 0.037 0.000 0.941 199 D CB 1.641 42.529 40.800 0.147 0.000 1.169 199 D HN 0.333 nan 8.370 nan 0.000 0.441 200 V N -1.422 118.470 119.914 -0.037 0.000 2.919 200 V HA 0.905 5.025 4.120 -0.000 0.000 0.316 200 V C -0.633 175.451 176.094 -0.018 0.000 1.077 200 V CA -0.962 61.272 62.300 -0.110 0.000 0.977 200 V CB 1.898 33.529 31.823 -0.320 0.000 1.039 200 V HN 0.744 nan 8.190 nan 0.000 0.441 201 R N 1.616 122.086 120.500 -0.049 0.000 2.634 201 R HA 0.676 5.016 4.340 -0.000 0.000 0.263 201 R C -3.227 172.958 176.300 -0.192 0.000 1.060 201 R CA -1.364 54.696 56.100 -0.067 0.000 0.898 201 R CB 1.424 31.746 30.300 0.036 0.000 1.253 201 R HN 0.585 nan 8.270 nan 0.000 0.461 202 P HA 0.163 nan 4.420 nan 0.000 0.276 202 P C -0.227 176.934 177.300 -0.231 0.000 1.261 202 P CA -0.349 62.538 63.100 -0.354 0.000 0.800 202 P CB 1.054 32.418 31.700 -0.560 0.000 1.066 203 E N 0.070 120.190 120.200 -0.133 0.000 2.268 203 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 203 E C 0.961 177.556 176.600 -0.008 0.000 0.995 203 E CA 1.451 57.814 56.400 -0.062 0.000 0.836 203 E CB -0.658 29.018 29.700 -0.041 0.000 0.763 203 E HN 0.564 nan 8.360 nan 0.000 0.491 204 D N -1.775 118.627 120.400 0.004 0.000 2.349 204 D HA -0.076 4.564 4.640 -0.000 0.000 0.224 204 D C -0.439 176.046 176.300 0.308 0.000 1.029 204 D CA -0.060 54.006 54.000 0.111 0.000 0.879 204 D CB -0.075 40.785 40.800 0.100 0.000 0.906 204 D HN 0.012 nan 8.370 nan 0.000 0.528 205 W N 1.418 122.711 121.300 -0.013 0.000 2.335 205 W HA 0.440 5.100 4.660 0.000 0.000 0.307 205 W C 0.890 177.380 176.519 -0.048 0.000 1.117 205 W CA -1.500 55.844 57.345 -0.002 0.000 1.228 205 W CB 1.250 30.723 29.460 0.022 0.000 1.240 205 W HN -0.126 nan 8.180 nan 0.000 0.468 206 K N 1.587 122.070 120.400 0.139 0.000 2.348 206 K HA 0.045 4.365 4.320 -0.000 0.000 0.194 206 K C 0.489 176.946 176.600 -0.239 0.000 1.052 206 K CA 0.778 56.985 56.287 -0.133 0.000 1.004 206 K CB 0.554 32.831 32.500 -0.371 0.000 0.873 206 K HN 0.378 nan 8.250 nan 0.000 0.523 207 Y N -0.491 119.940 120.300 0.218 0.000 2.701 207 Y HA 0.157 4.707 4.550 -0.000 0.000 0.275 207 Y C 0.765 176.794 175.900 0.215 0.000 1.133 207 Y CA -0.547 57.666 58.100 0.189 0.000 1.241 207 Y CB 0.588 39.038 38.460 -0.016 0.000 1.389 207 Y HN -0.330 nan 8.280 nan 0.000 0.486 208 V N 1.979 122.036 119.914 0.238 0.000 2.607 208 V HA 0.466 4.586 4.120 -0.000 0.000 0.289 208 V C 0.053 176.418 176.094 0.452 0.000 1.053 208 V CA -0.425 61.958 62.300 0.139 0.000 0.996 208 V CB 1.200 32.786 31.823 -0.395 0.000 0.995 208 V HN 0.330 nan 8.190 nan 0.000 0.476 209 S N 3.628 119.652 115.700 0.539 0.000 2.588 209 S HA 0.719 5.189 4.470 -0.000 0.000 0.275 209 S C -1.351 173.651 174.600 0.669 0.000 1.130 209 S CA -0.782 57.793 58.200 0.625 0.000 0.855 209 S CB 1.826 65.263 63.200 0.395 0.000 1.116 209 S HN 0.691 nan 8.310 nan 0.000 0.472 210 Y N 1.238 121.787 120.300 0.414 0.000 2.393 210 Y HA 0.763 5.313 4.550 -0.000 0.000 0.341 210 Y C -0.397 175.530 175.900 0.045 0.000 0.988 210 Y CA -0.774 57.439 58.100 0.188 0.000 1.078 210 Y CB 1.587 40.207 38.460 0.266 0.000 1.203 210 Y HN 1.031 nan 8.280 nan 0.000 0.453 211 R N 4.906 124.868 120.500 -0.896 0.000 2.621 211 R HA 0.359 4.699 4.340 -0.000 0.000 0.284 211 R C -1.744 173.937 176.300 -1.032 0.000 0.998 211 R CA -0.771 54.840 56.100 -0.816 0.000 0.895 211 R CB 1.294 31.462 30.300 -0.220 0.000 1.195 211 R HN 0.815 nan 8.270 nan 0.000 0.450 212 N N 2.729 121.011 118.700 -0.696 0.000 2.444 212 N HA 0.057 4.797 4.740 -0.000 0.000 0.262 212 N C 0.137 175.567 175.510 -0.134 0.000 0.974 212 N CA -0.025 52.843 53.050 -0.303 0.000 0.933 212 N CB 1.418 39.849 38.487 -0.093 0.000 1.137 212 N HN 0.702 nan 8.380 nan 0.000 0.498 213 E N 3.172 123.341 120.200 -0.052 0.000 2.097 213 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 213 E C 1.520 178.125 176.600 0.008 0.000 1.000 213 E CA 1.225 57.641 56.400 0.026 0.000 0.804 213 E CB 0.071 29.852 29.700 0.134 0.000 0.740 213 E HN 0.632 nan 8.360 nan 0.000 0.454 214 L N 0.418 121.631 121.223 -0.017 0.000 2.079 214 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 214 L C 1.663 178.530 176.870 -0.005 0.000 1.081 214 L CA 0.780 55.613 54.840 -0.012 0.000 0.752 214 L CB -0.459 41.582 42.059 -0.031 0.000 0.896 214 L HN -0.016 nan 8.230 nan 0.000 0.433 227 M N 0.088 119.686 119.600 -0.003 0.000 2.404 227 M HA 0.749 5.229 4.480 -0.000 0.000 0.271 227 M C 1.738 178.048 176.300 0.017 0.000 1.128 227 M CA 0.990 56.294 55.300 0.007 0.000 0.982 227 M CB 0.030 32.634 32.600 0.006 0.000 1.445 227 M HN 0.680 nan 8.290 nan 0.000 0.495 228 L N -0.077 121.145 121.223 -0.001 0.000 2.270 228 L HA 0.181 4.521 4.340 -0.000 0.000 0.210 228 L C 2.391 179.257 176.870 -0.007 0.000 1.104 228 L CA 1.573 56.416 54.840 0.004 0.000 0.804 228 L CB -0.390 41.644 42.059 -0.042 0.000 0.937 228 L HN 0.546 nan 8.230 nan 0.000 0.450 229 R N -0.357 120.120 120.500 -0.039 0.000 2.241 229 R HA -0.119 4.221 4.340 -0.000 0.000 0.224 229 R C 1.636 178.055 176.300 0.198 0.000 1.101 229 R CA 1.134 57.276 56.100 0.071 0.000 0.995 229 R CB -0.146 30.205 30.300 0.086 0.000 0.870 229 R HN 0.540 nan 8.270 nan 0.000 0.463 230 E N 0.568 120.831 120.200 0.106 0.000 2.299 230 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 230 E C -0.115 176.546 176.600 0.102 0.000 0.998 230 E CA -0.052 56.391 56.400 0.072 0.000 0.851 230 E CB 0.255 29.968 29.700 0.022 0.000 0.795 230 E HN 0.195 nan 8.360 nan 0.000 0.492 231 E N 1.735 122.039 120.200 0.173 0.000 2.868 231 E HA -0.102 4.248 4.350 -0.000 0.000 0.246 231 E C -1.815 174.937 176.600 0.253 0.000 0.962 231 E CA -0.712 55.825 56.400 0.229 0.000 0.955 231 E CB 0.270 30.179 29.700 0.348 0.000 0.903 231 E HN 0.045 nan 8.360 nan 0.000 0.524 232 P HA -0.253 nan 4.420 nan 0.000 0.216 232 P C 1.303 178.853 177.300 0.417 0.000 1.151 232 P CA 1.286 64.602 63.100 0.359 0.000 0.953 232 P CB -0.198 31.720 31.700 0.362 0.000 0.789 233 F N -1.543 118.543 119.950 0.227 0.000 2.111 233 F HA -0.300 4.226 4.527 -0.000 0.000 0.300 233 F C 2.432 178.224 175.800 -0.012 0.000 1.088 233 F CA 1.732 59.795 58.000 0.105 0.000 1.243 233 F CB -1.059 37.999 39.000 0.097 0.000 0.996 233 F HN -0.095 nan 8.300 nan 0.000 0.483 234 Y N 1.101 121.311 120.300 -0.150 0.000 2.220 234 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 234 Y C 2.550 178.350 175.900 -0.167 0.000 1.129 234 Y CA 1.671 59.547 58.100 -0.373 0.000 1.161 234 Y CB -0.580 37.679 38.460 -0.335 0.000 0.997 234 Y HN -0.060 nan 8.280 nan 0.000 0.522 235 R N 0.049 120.519 120.500 -0.050 0.000 2.091 235 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 235 R C 2.193 178.499 176.300 0.011 0.000 1.136 235 R CA 1.870 57.958 56.100 -0.020 0.000 0.959 235 R CB -0.822 29.595 30.300 0.195 0.000 0.856 235 R HN 0.395 nan 8.270 nan 0.000 0.437 236 L N 0.224 121.462 121.223 0.024 0.000 2.353 236 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 236 L C 2.381 179.145 176.870 -0.177 0.000 1.133 236 L CA 0.651 55.443 54.840 -0.079 0.000 0.798 236 L CB -0.242 41.708 42.059 -0.183 0.000 0.922 236 L HN 0.151 nan 8.230 nan 0.000 0.445 237 M N -0.509 118.921 119.600 -0.285 0.000 2.334 237 M HA 0.005 4.485 4.480 -0.000 0.000 0.266 237 M C 2.237 178.492 176.300 -0.076 0.000 1.082 237 M CA 1.552 56.757 55.300 -0.159 0.000 1.141 237 M CB -0.334 32.255 32.600 -0.017 0.000 1.380 237 M HN 0.372 nan 8.290 nan 0.000 0.440 238 I N -3.256 117.153 120.570 -0.268 0.000 3.616 238 I HA 0.207 4.377 4.170 -0.000 0.000 0.296 238 I C 0.702 176.742 176.117 -0.128 0.000 1.226 238 I CA -0.140 60.995 61.300 -0.275 0.000 1.394 238 I CB -0.047 37.574 38.000 -0.633 0.000 1.171 238 I HN -0.027 nan 8.210 nan 0.000 0.442 239 E N 0.000 120.168 120.200 -0.053 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 56.449 56.400 0.082 0.000 0.976 239 E CB 0.000 29.779 29.700 0.132 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440