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 1vlr_1_A DATA FIRST_RESID 38 DATA SEQUENCE PVRLPFSGFR VQKVLRESAR DKIIFLHGKV NEXXXXXXGE DAVVILEKTP DATA SEQUENCE FQVEHVAQLL TGSPELKLQF SNDIYSTYNL FPPRHLSDIK TTVVYPATEK DATA SEQUENCE HLQKYMRQDL RLIRETGDDY RTITLPYLES QSLSIQWVYN ILDKXXXXDR DATA SEQUENCE IVFENPDPSD GFVLIPDLKW NQQQLDDLYL IAICHRRGIR SLRDLTPEHL DATA SEQUENCE PLLRNILREG QEAILKRYQV TGDRLRVYLH YLPSYYHLHV HFTALGFEAP DATA SEQUENCE GSGVERAHLL AQVIENLECD PKHYQQRTLT FALRTDDPLL QLLQKAQQER 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.275 177.300 -0.042 0.000 1.155 38 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 38 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 39 V N 3.892 123.778 119.914 -0.047 0.000 2.508 39 V HA 0.433 4.546 4.120 -0.012 0.000 0.281 39 V C 0.608 176.653 176.094 -0.082 0.000 1.041 39 V CA -0.040 62.224 62.300 -0.060 0.000 1.016 39 V CB 0.376 32.166 31.823 -0.056 0.000 0.984 39 V HN 0.416 nan 8.190 nan 0.000 0.478 40 R N 3.949 124.387 120.500 -0.103 0.000 2.854 40 R HA 0.596 4.929 4.340 -0.012 0.000 0.271 40 R C -0.850 175.319 176.300 -0.217 0.000 0.994 40 R CA -1.042 54.970 56.100 -0.146 0.000 0.945 40 R CB 2.029 32.249 30.300 -0.134 0.000 1.194 40 R HN 0.499 nan 8.270 nan 0.000 0.476 41 L N 3.021 124.046 121.223 -0.330 0.000 2.467 41 L HA 0.117 4.450 4.340 -0.012 0.000 0.270 41 L C -1.049 175.443 176.870 -0.631 0.000 1.205 41 L CA -1.153 53.341 54.840 -0.576 0.000 0.828 41 L CB 0.355 41.877 42.059 -0.896 0.000 1.101 41 L HN 0.349 nan 8.230 nan 0.000 0.479 42 P HA 0.041 nan 4.420 nan 0.000 0.259 42 P C -0.915 176.102 177.300 -0.472 0.000 1.480 42 P CA 0.379 63.255 63.100 -0.374 0.000 0.842 42 P CB -0.395 31.262 31.700 -0.072 0.000 1.513 43 F N -4.145 115.616 119.950 -0.315 0.000 2.817 43 F HA 0.606 5.126 4.527 -0.012 0.000 0.317 43 F C -0.912 174.802 175.800 -0.143 0.000 1.168 43 F CA -1.647 56.153 58.000 -0.335 0.000 0.911 43 F CB 0.149 38.800 39.000 -0.581 0.000 1.337 43 F HN -0.460 nan 8.300 nan 0.000 0.464 44 S N 0.855 116.699 115.700 0.241 0.000 2.437 44 S HA 0.715 5.178 4.470 -0.012 0.000 0.305 44 S C 0.137 174.868 174.600 0.219 0.000 1.109 44 S CA -0.070 58.228 58.200 0.163 0.000 1.099 44 S CB 0.724 63.975 63.200 0.085 0.000 1.004 44 S HN 1.686 nan 8.310 nan 0.000 0.475 45 G N 1.872 110.800 108.800 0.214 0.000 2.828 45 G HA2 -0.039 3.914 3.960 -0.012 0.000 0.463 45 G HA3 -0.039 3.914 3.960 -0.012 0.000 0.463 45 G C -1.068 174.030 174.900 0.331 0.000 1.394 45 G CA -0.502 44.716 45.100 0.197 0.000 0.862 45 G HN 0.919 nan 8.290 nan 0.000 0.540 46 F N 0.170 120.153 119.950 0.055 0.000 2.767 46 F HA 0.624 5.144 4.527 -0.012 0.000 0.341 46 F C -0.346 175.445 175.800 -0.014 0.000 1.192 46 F CA -0.720 57.286 58.000 0.011 0.000 1.127 46 F CB 1.279 40.330 39.000 0.086 0.000 1.388 46 F HN 0.695 nan 8.300 nan 0.000 0.574 47 R N 5.300 125.532 120.500 -0.447 0.000 2.437 47 R HA 0.701 5.034 4.340 -0.012 0.000 0.310 47 R C -1.487 174.506 176.300 -0.512 0.000 0.955 47 R CA -0.766 55.154 56.100 -0.299 0.000 0.851 47 R CB 1.907 32.076 30.300 -0.218 0.000 1.161 47 R HN 0.481 nan 8.270 nan 0.000 0.446 48 V N 4.942 124.700 119.914 -0.261 0.000 2.479 48 V HA -0.034 4.079 4.120 -0.012 0.000 0.281 48 V C 1.142 177.092 176.094 -0.241 0.000 1.031 48 V CA 0.229 62.400 62.300 -0.215 0.000 1.038 48 V CB 1.253 33.080 31.823 0.005 0.000 0.981 48 V HN 0.821 nan 8.190 nan 0.000 0.478 49 Q N 4.701 124.282 119.800 -0.366 0.000 2.134 49 Q HA 0.119 4.452 4.340 -0.012 0.000 0.195 49 Q C 0.748 176.616 176.000 -0.219 0.000 0.958 49 Q CA 1.463 57.030 55.803 -0.394 0.000 0.840 49 Q CB 0.284 28.507 28.738 -0.858 0.000 0.918 49 Q HN 0.726 nan 8.270 nan 0.000 0.467 50 K N -0.909 119.406 120.400 -0.141 0.000 2.542 50 K HA 0.392 4.705 4.320 -0.012 0.000 0.259 50 K C -1.654 175.002 176.600 0.094 0.000 0.932 50 K CA -0.636 55.661 56.287 0.016 0.000 0.820 50 K CB 1.945 34.504 32.500 0.099 0.000 1.345 50 K HN -0.092 nan 8.250 nan 0.000 0.432 51 V N 6.511 126.480 119.914 0.093 0.000 2.405 51 V HA 0.073 4.186 4.120 -0.012 0.000 0.264 51 V C 1.366 177.540 176.094 0.132 0.000 1.048 51 V CA -0.019 62.356 62.300 0.125 0.000 0.966 51 V CB 0.613 32.496 31.823 0.100 0.000 1.015 51 V HN 0.798 nan 8.190 nan 0.000 0.477 52 L N 3.967 125.296 121.223 0.176 0.000 2.072 52 L HA 0.139 4.472 4.340 -0.012 0.000 0.205 52 L C 1.308 178.219 176.870 0.069 0.000 1.079 52 L CA 1.250 56.178 54.840 0.146 0.000 0.752 52 L CB -0.057 42.126 42.059 0.207 0.000 0.906 52 L HN 0.589 nan 8.230 nan 0.000 0.436 53 R N 0.054 120.605 120.500 0.085 0.000 2.594 53 R HA 0.294 4.627 4.340 -0.012 0.000 0.265 53 R C -1.723 174.670 176.300 0.155 0.000 1.070 53 R CA -0.449 55.644 56.100 -0.012 0.000 0.909 53 R CB 2.035 32.115 30.300 -0.366 0.000 1.243 53 R HN 0.156 nan 8.270 nan 0.000 0.455 54 E N 1.312 121.581 120.200 0.116 0.000 2.412 54 E HA 0.379 4.722 4.350 -0.012 0.000 0.279 54 E C -1.950 174.719 176.600 0.115 0.000 0.984 54 E CA -0.793 55.707 56.400 0.167 0.000 0.788 54 E CB 2.335 32.114 29.700 0.132 0.000 1.277 54 E HN 0.332 nan 8.360 nan 0.000 0.455 55 S N 0.976 116.751 115.700 0.125 0.000 2.775 55 S HA 0.518 4.981 4.470 -0.012 0.000 0.277 55 S C 0.346 174.989 174.600 0.072 0.000 1.156 55 S CA 0.163 58.417 58.200 0.089 0.000 1.081 55 S CB 1.011 64.273 63.200 0.102 0.000 1.054 55 S HN 0.742 nan 8.310 nan 0.000 0.482 56 A N 4.884 127.736 122.820 0.053 0.000 1.978 56 A HA -0.096 4.217 4.320 -0.012 0.000 0.220 56 A C 2.071 179.680 177.584 0.041 0.000 1.170 56 A CA 1.633 53.695 52.037 0.042 0.000 0.636 56 A CB -0.469 18.550 19.000 0.033 0.000 0.810 56 A HN 0.841 nan 8.150 nan 0.000 0.448 57 R N -0.559 119.967 120.500 0.043 0.000 2.066 57 R HA -0.144 4.189 4.340 -0.012 0.000 0.232 57 R C 0.670 177.000 176.300 0.049 0.000 1.131 57 R CA 1.837 57.962 56.100 0.043 0.000 0.955 57 R CB -0.182 30.142 30.300 0.040 0.000 0.851 57 R HN 0.394 nan 8.270 nan 0.000 0.432 58 D N 0.267 120.701 120.400 0.057 0.000 2.350 58 D HA 0.014 4.647 4.640 -0.012 0.000 0.213 58 D C -0.254 176.073 176.300 0.045 0.000 1.031 58 D CA 0.333 54.369 54.000 0.061 0.000 0.861 58 D CB 0.444 41.295 40.800 0.085 0.000 0.926 58 D HN 0.041 nan 8.370 nan 0.000 0.520 59 K N 0.192 120.616 120.400 0.040 0.000 3.239 59 K HA -0.205 4.108 4.320 -0.012 0.000 0.270 59 K C -0.238 176.365 176.600 0.006 0.000 1.049 59 K CA 0.293 56.590 56.287 0.017 0.000 0.769 59 K CB -2.061 30.437 32.500 -0.003 0.000 1.305 59 K HN 0.383 nan 8.250 nan 0.000 0.469 60 I N -0.274 120.319 120.570 0.038 0.000 2.802 60 I HA 0.622 4.785 4.170 -0.012 0.000 0.298 60 I C -1.183 174.982 176.117 0.081 0.000 1.176 60 I CA -1.335 59.976 61.300 0.017 0.000 1.025 60 I CB 2.008 40.038 38.000 0.049 0.000 1.243 60 I HN 0.279 nan 8.210 nan 0.000 0.424 61 I N 5.731 126.300 120.570 -0.003 0.000 2.692 61 I HA 0.457 4.620 4.170 -0.012 0.000 0.293 61 I C -1.827 174.301 176.117 0.019 0.000 1.200 61 I CA -0.416 60.958 61.300 0.124 0.000 1.036 61 I CB 1.907 39.956 38.000 0.080 0.000 1.258 61 I HN 0.403 nan 8.210 nan 0.000 0.421 62 F N 7.314 127.279 119.950 0.025 0.000 2.402 62 F HA 0.557 5.077 4.527 -0.011 0.000 0.355 62 F C -0.574 175.267 175.800 0.068 0.000 1.123 62 F CA -0.540 57.466 58.000 0.010 0.000 1.021 62 F CB 1.446 40.463 39.000 0.029 0.000 1.160 62 F HN 0.092 nan 8.300 nan 0.000 0.451 63 L N 3.338 124.701 121.223 0.233 0.000 2.329 63 L HA 0.423 4.756 4.340 -0.012 0.000 0.279 63 L C -0.228 176.843 176.870 0.336 0.000 1.014 63 L CA -0.771 54.240 54.840 0.285 0.000 0.814 63 L CB 1.853 44.128 42.059 0.359 0.000 1.257 63 L HN 0.636 nan 8.230 nan 0.000 0.424 64 H N 2.306 121.465 119.070 0.147 0.000 2.640 64 H HA 0.484 5.033 4.556 -0.011 0.000 0.297 64 H C -0.326 174.954 175.328 -0.079 0.000 1.073 64 H CA -0.636 55.454 56.048 0.071 0.000 1.305 64 H CB 1.109 30.903 29.762 0.053 0.000 1.404 64 H HN 0.752 nan 8.280 nan 0.000 0.459 65 G N 4.246 113.017 108.800 -0.049 0.000 2.454 65 G HA2 0.246 4.199 3.960 -0.012 0.000 0.329 65 G HA3 0.246 4.199 3.960 -0.012 0.000 0.329 65 G C -0.916 173.666 174.900 -0.531 0.000 1.177 65 G CA -0.812 43.780 45.100 -0.848 0.000 0.951 65 G HN 0.481 nan 8.290 nan 0.000 0.485 66 K N 0.251 120.296 120.400 -0.592 0.000 2.185 66 K HA 0.552 4.865 4.320 -0.012 0.000 0.269 66 K C -0.086 176.289 176.600 -0.376 0.000 0.987 66 K CA -0.414 55.664 56.287 -0.347 0.000 0.865 66 K CB 1.621 33.971 32.500 -0.249 0.000 1.090 66 K HN 0.543 nan 8.250 nan 0.000 0.450 67 V N -0.571 119.181 119.914 -0.271 0.000 3.102 67 V HA 0.499 4.612 4.120 -0.012 0.000 0.312 67 V C -0.085 175.967 176.094 -0.070 0.000 1.135 67 V CA -0.967 61.184 62.300 -0.249 0.000 1.022 67 V CB 1.810 33.239 31.823 -0.656 0.000 1.056 67 V HN 0.813 nan 8.190 nan 0.000 0.436 68 N N 0.698 119.404 118.700 0.010 0.000 2.735 68 N HA -0.168 4.565 4.740 -0.012 0.000 0.248 68 N C 0.180 175.708 175.510 0.030 0.000 1.083 68 N CA 1.484 54.565 53.050 0.051 0.000 0.703 68 N CB -1.009 37.535 38.487 0.094 0.000 1.005 68 N HN 1.007 nan 8.380 nan 0.000 0.550 77 E N -0.431 119.794 120.200 0.042 0.000 2.392 77 E HA 0.421 4.764 4.350 -0.012 0.000 0.269 77 E C -1.363 175.272 176.600 0.059 0.000 0.924 77 E CA -0.956 55.492 56.400 0.082 0.000 0.784 77 E CB 2.314 32.129 29.700 0.192 0.000 1.292 77 E HN 0.382 nan 8.360 nan 0.000 0.447 78 D N 0.594 121.050 120.400 0.094 0.000 2.210 78 D HA 0.529 5.162 4.640 -0.012 0.000 0.249 78 D C -0.896 175.473 176.300 0.116 0.000 1.062 78 D CA -0.126 53.946 54.000 0.120 0.000 0.891 78 D CB 1.758 42.619 40.800 0.102 0.000 1.186 78 D HN 0.431 nan 8.370 nan 0.000 0.432 79 A N 1.423 124.300 122.820 0.095 0.000 2.515 79 A HA 0.580 4.893 4.320 -0.012 0.000 0.298 79 A C -1.031 176.664 177.584 0.185 0.000 1.059 79 A CA -0.678 51.435 52.037 0.128 0.000 0.698 79 A CB 1.556 20.527 19.000 -0.049 0.000 1.289 79 A HN 0.301 nan 8.150 nan 0.000 0.404 80 V N 1.664 121.675 119.914 0.161 0.000 2.398 80 V HA 0.536 4.649 4.120 -0.012 0.000 0.286 80 V C -0.496 175.661 176.094 0.106 0.000 1.026 80 V CA -0.431 61.953 62.300 0.140 0.000 0.868 80 V CB 1.419 33.277 31.823 0.058 0.000 0.982 80 V HN 0.659 nan 8.190 nan 0.000 0.443 81 V N 6.568 126.557 119.914 0.125 0.000 2.487 81 V HA 0.530 4.643 4.120 -0.012 0.000 0.298 81 V C -0.313 175.702 176.094 -0.133 0.000 1.028 81 V CA -0.425 61.859 62.300 -0.027 0.000 0.860 81 V CB 1.885 33.614 31.823 -0.156 0.000 0.991 81 V HN 0.685 nan 8.190 nan 0.000 0.427 82 I N 5.930 126.343 120.570 -0.263 0.000 2.378 82 I HA 0.489 4.652 4.170 -0.012 0.000 0.291 82 I C -0.675 175.237 176.117 -0.342 0.000 0.992 82 I CA -0.373 60.652 61.300 -0.459 0.000 1.154 82 I CB 1.524 39.110 38.000 -0.690 0.000 1.315 82 I HN 0.320 nan 8.210 nan 0.000 0.448 83 L N 6.384 127.426 121.223 -0.302 0.000 2.341 83 L HA 0.578 4.911 4.340 -0.012 0.000 0.278 83 L C -0.415 176.334 176.870 -0.201 0.000 1.005 83 L CA -0.448 54.266 54.840 -0.210 0.000 0.818 83 L CB 2.003 43.971 42.059 -0.152 0.000 1.259 83 L HN 0.606 nan 8.230 nan 0.000 0.418 84 E N 3.358 123.461 120.200 -0.162 0.000 2.260 84 E HA 0.281 4.624 4.350 -0.012 0.000 0.266 84 E C -1.087 175.451 176.600 -0.103 0.000 0.887 84 E CA -0.847 55.477 56.400 -0.126 0.000 0.777 84 E CB 1.636 31.261 29.700 -0.126 0.000 1.205 84 E HN 0.335 nan 8.360 nan 0.000 0.414 85 K N 1.784 122.129 120.400 -0.092 0.000 2.380 85 K HA 0.123 4.436 4.320 -0.012 0.000 0.267 85 K C 0.169 176.691 176.600 -0.130 0.000 0.990 85 K CA 0.009 56.230 56.287 -0.111 0.000 0.946 85 K CB 0.652 33.087 32.500 -0.109 0.000 0.937 85 K HN 0.632 nan 8.250 nan 0.000 0.491 86 T N -0.088 114.363 114.554 -0.171 0.000 2.909 86 T HA 0.414 4.757 4.350 -0.012 0.000 0.286 86 T C -2.152 172.381 174.700 -0.277 0.000 1.002 86 T CA -1.715 60.280 62.100 -0.175 0.000 1.074 86 T CB 0.683 69.467 68.868 -0.139 0.000 0.984 86 T HN 0.231 nan 8.240 nan 0.000 0.495 87 P HA 0.321 nan 4.420 nan 0.000 0.272 87 P C -0.682 176.466 177.300 -0.254 0.000 1.230 87 P CA -0.624 62.367 63.100 -0.183 0.000 0.788 87 P CB 0.183 31.855 31.700 -0.047 0.000 0.949 88 F N 0.171 120.125 119.950 0.007 0.000 2.429 88 F HA 0.204 4.724 4.527 -0.012 0.000 0.348 88 F C 1.259 177.040 175.800 -0.032 0.000 1.109 88 F CA 0.308 58.313 58.000 0.008 0.000 1.232 88 F CB 0.432 39.438 39.000 0.009 0.000 1.157 88 F HN 0.151 nan 8.300 nan 0.000 0.564 89 Q N 2.018 121.889 119.800 0.119 0.000 2.325 89 Q HA 0.236 4.569 4.340 -0.012 0.000 0.262 89 Q C 0.775 176.775 176.000 -0.001 0.000 0.968 89 Q CA -0.466 55.289 55.803 -0.080 0.000 0.877 89 Q CB 2.398 30.849 28.738 -0.479 0.000 1.253 89 Q HN 0.724 nan 8.270 nan 0.000 0.448 90 V N 3.006 122.927 119.914 0.012 0.000 2.332 90 V HA -0.299 3.814 4.120 -0.012 0.000 0.248 90 V C 1.898 178.014 176.094 0.036 0.000 1.055 90 V CA 2.565 64.881 62.300 0.026 0.000 1.038 90 V CB 0.049 31.879 31.823 0.011 0.000 0.651 90 V HN 0.828 nan 8.190 nan 0.000 0.450 91 E N -0.183 120.026 120.200 0.014 0.000 2.085 91 E HA -0.248 4.095 4.350 -0.012 0.000 0.194 91 E C 1.951 178.650 176.600 0.165 0.000 0.994 91 E CA 2.245 58.679 56.400 0.056 0.000 0.801 91 E CB -0.527 29.192 29.700 0.031 0.000 0.743 91 E HN 0.862 nan 8.360 nan 0.000 0.453 92 H N -1.276 117.856 119.070 0.103 0.000 2.319 92 H HA -0.105 4.444 4.556 -0.012 0.000 0.299 92 H C 2.071 177.474 175.328 0.124 0.000 1.092 92 H CA 1.270 57.415 56.048 0.162 0.000 1.302 92 H CB 0.196 30.090 29.762 0.221 0.000 1.373 92 H HN 0.060 nan 8.280 nan 0.000 0.497 93 V N 0.858 120.912 119.914 0.233 0.000 2.307 93 V HA -0.232 3.881 4.120 -0.012 0.000 0.245 93 V C 2.705 178.830 176.094 0.052 0.000 1.045 93 V CA 1.431 63.791 62.300 0.100 0.000 1.024 93 V CB -0.847 30.973 31.823 -0.005 0.000 0.651 93 V HN 0.514 nan 8.190 nan 0.000 0.449 94 A N -0.462 122.389 122.820 0.053 0.000 1.883 94 A HA -0.319 3.994 4.320 -0.012 0.000 0.217 94 A C 2.184 179.791 177.584 0.038 0.000 1.186 94 A CA 2.186 54.241 52.037 0.030 0.000 0.624 94 A CB -0.534 18.484 19.000 0.029 0.000 0.822 94 A HN 0.643 nan 8.150 nan 0.000 0.444 95 Q N -1.306 118.536 119.800 0.070 0.000 2.119 95 Q HA -0.109 4.223 4.340 -0.012 0.000 0.201 95 Q C 2.057 178.092 176.000 0.059 0.000 0.972 95 Q CA 1.211 57.053 55.803 0.065 0.000 0.847 95 Q CB -0.302 28.486 28.738 0.084 0.000 0.903 95 Q HN 0.564 nan 8.270 nan 0.000 0.433 96 L N 0.745 122.011 121.223 0.072 0.000 2.046 96 L HA -0.135 4.198 4.340 -0.012 0.000 0.208 96 L C 1.848 178.719 176.870 0.003 0.000 1.077 96 L CA 1.601 56.466 54.840 0.042 0.000 0.747 96 L CB -0.375 41.704 42.059 0.034 0.000 0.896 96 L HN 0.188 nan 8.230 nan 0.000 0.432 97 L N -0.821 120.396 121.223 -0.009 0.000 2.362 97 L HA -0.101 4.232 4.340 -0.012 0.000 0.219 97 L C 1.802 178.655 176.870 -0.028 0.000 1.134 97 L CA 1.286 56.105 54.840 -0.036 0.000 0.807 97 L CB -0.874 41.159 42.059 -0.043 0.000 0.927 97 L HN 0.491 nan 8.230 nan 0.000 0.447 98 T N -4.940 109.608 114.554 -0.010 0.000 3.069 98 T HA 0.138 4.481 4.350 -0.012 0.000 0.252 98 T C 1.235 175.932 174.700 -0.005 0.000 1.053 98 T CA 0.352 62.447 62.100 -0.008 0.000 0.964 98 T CB 0.383 69.250 68.868 -0.001 0.000 1.005 98 T HN 0.244 nan 8.240 nan 0.000 0.532 99 G N 0.571 109.370 108.800 -0.002 0.000 4.098 99 G HA2 0.424 4.377 3.960 -0.012 0.000 0.300 99 G HA3 0.424 4.377 3.960 -0.012 0.000 0.300 99 G C 0.083 174.981 174.900 -0.004 0.000 1.187 99 G CA -0.513 44.588 45.100 0.002 0.000 0.964 99 G HN 0.337 nan 8.290 nan 0.000 0.559 100 S N 1.053 116.744 115.700 -0.015 0.000 3.572 100 S HA -0.121 4.342 4.470 -0.012 0.000 0.394 100 S C -1.675 172.915 174.600 -0.016 0.000 0.923 100 S CA 0.255 58.444 58.200 -0.019 0.000 1.291 100 S CB -1.140 62.054 63.200 -0.010 0.000 0.914 100 S HN 0.664 nan 8.310 nan 0.000 0.545 101 P HA 0.169 nan 4.420 nan 0.000 0.269 101 P C -0.011 177.285 177.300 -0.007 0.000 1.215 101 P CA -0.117 62.970 63.100 -0.022 0.000 0.780 101 P CB 0.549 32.214 31.700 -0.058 0.000 0.898 102 E N 2.166 122.393 120.200 0.046 0.000 2.129 102 E HA 0.281 4.624 4.350 -0.012 0.000 0.283 102 E C -0.945 175.754 176.600 0.166 0.000 1.080 102 E CA -0.341 56.118 56.400 0.099 0.000 0.867 102 E CB 0.007 29.789 29.700 0.137 0.000 1.056 102 E HN 0.365 nan 8.360 nan 0.000 0.404 103 L N 3.318 124.611 121.223 0.117 0.000 2.362 103 L HA 0.438 4.771 4.340 -0.012 0.000 0.271 103 L C -0.598 176.422 176.870 0.249 0.000 1.002 103 L CA -0.991 53.925 54.840 0.127 0.000 0.818 103 L CB 2.220 44.204 42.059 -0.126 0.000 1.298 103 L HN 0.191 nan 8.230 nan 0.000 0.420 104 K N 2.936 123.544 120.400 0.348 0.000 2.394 104 K HA 0.442 4.755 4.320 -0.012 0.000 0.260 104 K C -0.712 176.069 176.600 0.302 0.000 0.967 104 K CA -0.698 55.772 56.287 0.305 0.000 0.855 104 K CB 1.858 34.556 32.500 0.330 0.000 1.101 104 K HN 0.454 nan 8.250 nan 0.000 0.433 105 L N 3.048 124.413 121.223 0.237 0.000 2.462 105 L HA 0.120 4.453 4.340 -0.012 0.000 0.272 105 L C 1.205 178.069 176.870 -0.011 0.000 1.166 105 L CA 0.897 55.745 54.840 0.013 0.000 0.880 105 L CB 0.823 42.859 42.059 -0.039 0.000 1.142 105 L HN 0.625 nan 8.230 nan 0.000 0.473 106 Q N 4.891 124.654 119.800 -0.062 0.000 2.390 106 Q HA 0.235 4.568 4.340 -0.012 0.000 0.216 106 Q C -0.415 175.645 176.000 0.101 0.000 0.916 106 Q CA 0.710 56.535 55.803 0.036 0.000 0.911 106 Q CB 0.686 29.461 28.738 0.061 0.000 1.035 106 Q HN 0.623 nan 8.270 nan 0.000 0.541 107 F N 0.348 120.223 119.950 -0.125 0.000 2.665 107 F HA 0.448 4.968 4.527 -0.011 0.000 0.308 107 F C -1.642 174.100 175.800 -0.096 0.000 1.112 107 F CA -0.749 57.210 58.000 -0.070 0.000 0.972 107 F CB 1.658 40.652 39.000 -0.011 0.000 1.295 107 F HN -0.078 nan 8.300 nan 0.000 0.440 108 S N 3.464 118.323 115.700 -1.402 0.000 2.537 108 S HA 0.711 5.174 4.470 -0.012 0.000 0.270 108 S C -1.584 172.327 174.600 -1.147 0.000 1.142 108 S CA -0.726 56.837 58.200 -1.061 0.000 0.870 108 S CB 1.838 64.764 63.200 -0.457 0.000 1.112 108 S HN 1.027 nan 8.310 nan 0.000 0.466 109 N N 0.219 118.600 118.700 -0.531 0.000 3.124 109 N HA 0.390 5.123 4.740 -0.012 0.000 0.350 109 N C 0.582 176.045 175.510 -0.079 0.000 1.411 109 N CA -0.094 52.836 53.050 -0.200 0.000 0.729 109 N CB -0.373 38.124 38.487 0.016 0.000 1.379 109 N HN 0.606 nan 8.380 nan 0.000 0.599 110 D N -0.567 119.824 120.400 -0.015 0.000 2.178 110 D HA -0.156 4.477 4.640 -0.012 0.000 0.201 110 D C 1.462 177.775 176.300 0.022 0.000 0.980 110 D CA 1.701 55.699 54.000 -0.003 0.000 0.842 110 D CB -0.219 40.585 40.800 0.008 0.000 0.948 110 D HN 0.760 nan 8.370 nan 0.000 0.472 111 I N -4.880 115.730 120.570 0.067 0.000 4.624 111 I HA 0.312 4.475 4.170 -0.012 0.000 0.327 111 I C -0.190 176.010 176.117 0.140 0.000 1.295 111 I CA -0.757 60.596 61.300 0.088 0.000 1.267 111 I CB 0.307 38.361 38.000 0.091 0.000 1.249 111 I HN -0.237 nan 8.210 nan 0.000 0.440 112 Y N 2.484 122.802 120.300 0.031 0.000 2.330 112 Y HA 0.662 5.205 4.550 -0.012 0.000 0.336 112 Y C -0.465 175.455 175.900 0.032 0.000 1.036 112 Y CA -0.235 57.910 58.100 0.075 0.000 1.125 112 Y CB 1.432 39.986 38.460 0.156 0.000 1.194 112 Y HN 0.025 nan 8.280 nan 0.000 0.469 113 S N 2.965 118.557 115.700 -0.181 0.000 2.547 113 S HA 0.561 5.024 4.470 -0.012 0.000 0.281 113 S C -1.110 173.287 174.600 -0.338 0.000 1.118 113 S CA -0.755 57.303 58.200 -0.236 0.000 0.947 113 S CB 1.795 64.867 63.200 -0.215 0.000 1.053 113 S HN 0.648 nan 8.310 nan 0.000 0.482 114 T N 3.004 117.361 114.554 -0.329 0.000 2.863 114 T HA 0.714 5.057 4.350 -0.012 0.000 0.285 114 T C -1.530 172.907 174.700 -0.438 0.000 1.009 114 T CA -0.351 61.625 62.100 -0.207 0.000 0.989 114 T CB 0.659 69.569 68.868 0.070 0.000 1.004 114 T HN 0.479 nan 8.240 nan 0.000 0.455 115 Y N 0.505 120.809 120.300 0.008 0.000 2.588 115 Y HA 0.458 5.001 4.550 -0.012 0.000 0.343 115 Y C 0.029 175.912 175.900 -0.028 0.000 1.065 115 Y CA -1.448 56.656 58.100 0.007 0.000 1.038 115 Y CB 1.477 39.933 38.460 -0.007 0.000 1.297 115 Y HN 0.421 nan 8.280 nan 0.000 0.467 116 N N 2.005 120.793 118.700 0.147 0.000 2.419 116 N HA 0.314 5.047 4.740 -0.012 0.000 0.264 116 N C -1.403 174.017 175.510 -0.150 0.000 1.031 116 N CA -0.412 52.590 53.050 -0.079 0.000 0.951 116 N CB 1.411 39.824 38.487 -0.123 0.000 1.101 116 N HN 0.547 nan 8.380 nan 0.000 0.488 117 L N 3.122 124.188 121.223 -0.262 0.000 2.282 117 L HA 0.544 4.877 4.340 -0.012 0.000 0.288 117 L C -1.309 175.336 176.870 -0.376 0.000 1.033 117 L CA -0.265 54.461 54.840 -0.190 0.000 0.807 117 L CB 0.164 42.160 42.059 -0.105 0.000 1.209 117 L HN 0.290 nan 8.230 nan 0.000 0.423 118 F N 7.136 127.087 119.950 0.002 0.000 2.293 118 F HA 0.501 5.021 4.527 -0.012 0.000 0.370 118 F C -1.849 173.937 175.800 -0.024 0.000 1.090 118 F CA -1.654 56.343 58.000 -0.005 0.000 1.133 118 F CB 0.455 39.455 39.000 -0.001 0.000 1.360 118 F HN 0.457 nan 8.300 nan 0.000 0.489 119 P HA 0.271 nan 4.420 nan 0.000 0.278 119 P C -2.508 174.770 177.300 -0.036 0.000 1.266 119 P CA -1.510 61.580 63.100 -0.018 0.000 0.807 119 P CB 0.408 32.070 31.700 -0.064 0.000 1.094 120 P HA 0.084 nan 4.420 nan 0.000 0.271 120 P C 0.938 178.126 177.300 -0.187 0.000 1.233 120 P CA -0.179 62.859 63.100 -0.102 0.000 0.789 120 P CB 0.767 32.424 31.700 -0.072 0.000 0.951 121 R N 1.472 121.938 120.500 -0.056 0.000 2.189 121 R HA -0.126 4.207 4.340 -0.012 0.000 0.223 121 R C 1.667 177.927 176.300 -0.068 0.000 1.092 121 R CA 1.224 57.298 56.100 -0.043 0.000 0.989 121 R CB -0.986 29.321 30.300 0.012 0.000 0.876 121 R HN 0.591 nan 8.270 nan 0.000 0.457 122 H N -0.031 118.983 119.070 -0.093 0.000 2.556 122 H HA 0.097 4.646 4.556 -0.012 0.000 0.268 122 H C 1.229 176.487 175.328 -0.115 0.000 0.996 122 H CA 0.309 56.276 56.048 -0.134 0.000 1.157 122 H CB 0.031 29.636 29.762 -0.262 0.000 1.355 122 H HN 0.245 nan 8.280 nan 0.000 0.597 123 L N 1.021 121.990 121.223 -0.423 0.000 2.556 123 L HA 0.051 4.384 4.340 -0.012 0.000 0.226 123 L C 1.832 178.627 176.870 -0.126 0.000 1.089 123 L CA 0.798 55.526 54.840 -0.187 0.000 0.864 123 L CB 0.449 42.411 42.059 -0.163 0.000 1.067 123 L HN 0.274 nan 8.230 nan 0.000 0.477 124 S N -2.104 113.524 115.700 -0.119 0.000 2.578 124 S HA 0.100 4.563 4.470 -0.012 0.000 0.231 124 S C 0.247 174.801 174.600 -0.077 0.000 0.994 124 S CA -0.755 57.390 58.200 -0.092 0.000 0.956 124 S CB -0.580 62.581 63.200 -0.065 0.000 0.870 124 S HN 0.339 nan 8.310 nan 0.000 0.494 125 D N 1.845 122.205 120.400 -0.067 0.000 2.423 125 D HA 0.178 4.811 4.640 -0.012 0.000 0.238 125 D C -0.164 176.093 176.300 -0.072 0.000 1.142 125 D CA -0.126 53.841 54.000 -0.054 0.000 0.884 125 D CB 0.766 41.547 40.800 -0.032 0.000 1.199 125 D HN 0.327 nan 8.370 nan 0.000 0.438 126 I N 0.661 121.188 120.570 -0.071 0.000 2.406 126 I HA 0.146 4.309 4.170 -0.012 0.000 0.290 126 I C 0.644 176.710 176.117 -0.086 0.000 0.999 126 I CA -1.049 60.200 61.300 -0.085 0.000 1.124 126 I CB 1.780 39.728 38.000 -0.086 0.000 1.289 126 I HN 0.226 nan 8.210 nan 0.000 0.441 127 K N 4.838 125.184 120.400 -0.090 0.000 2.383 127 K HA 0.257 4.570 4.320 -0.012 0.000 0.286 127 K C -0.843 175.688 176.600 -0.115 0.000 1.051 127 K CA 0.235 56.469 56.287 -0.090 0.000 0.974 127 K CB 0.511 32.961 32.500 -0.084 0.000 0.968 127 K HN 0.578 nan 8.250 nan 0.000 0.475 128 T N 3.495 117.984 114.554 -0.109 0.000 2.864 128 T HA 0.190 4.533 4.350 -0.012 0.000 0.299 128 T C -0.975 173.656 174.700 -0.115 0.000 1.011 128 T CA -0.580 61.443 62.100 -0.128 0.000 0.975 128 T CB 1.519 70.314 68.868 -0.122 0.000 0.962 128 T HN 0.473 nan 8.240 nan 0.000 0.448 129 T N 3.166 117.636 114.554 -0.140 0.000 2.771 129 T HA 0.564 4.907 4.350 -0.012 0.000 0.281 129 T C -0.188 174.454 174.700 -0.097 0.000 0.982 129 T CA -0.512 61.519 62.100 -0.116 0.000 0.978 129 T CB 1.050 69.829 68.868 -0.148 0.000 0.930 129 T HN 0.319 nan 8.240 nan 0.000 0.447 130 V N 4.140 124.035 119.914 -0.032 0.000 2.448 130 V HA 0.464 4.577 4.120 -0.012 0.000 0.295 130 V C -0.331 175.803 176.094 0.067 0.000 1.025 130 V CA -0.807 61.522 62.300 0.049 0.000 0.859 130 V CB 1.896 33.778 31.823 0.098 0.000 0.988 130 V HN 0.710 nan 8.190 nan 0.000 0.431 131 V N 5.853 125.808 119.914 0.069 0.000 2.313 131 V HA 0.510 4.623 4.120 -0.012 0.000 0.278 131 V C -0.979 175.195 176.094 0.132 0.000 1.017 131 V CA -0.626 61.678 62.300 0.007 0.000 0.823 131 V CB 0.918 32.649 31.823 -0.152 0.000 1.010 131 V HN 0.814 nan 8.190 nan 0.000 0.443 132 Y N 7.182 127.505 120.300 0.039 0.000 2.401 132 Y HA 0.736 5.279 4.550 -0.011 0.000 0.330 132 Y C -2.556 173.398 175.900 0.090 0.000 1.071 132 Y CA -2.102 56.061 58.100 0.106 0.000 1.049 132 Y CB 2.121 40.755 38.460 0.289 0.000 1.239 132 Y HN 0.586 nan 8.280 nan 0.000 0.437 133 P HA 0.502 nan 4.420 nan 0.000 0.274 133 P C -1.193 176.060 177.300 -0.078 0.000 1.231 133 P CA -0.357 62.479 63.100 -0.440 0.000 0.790 133 P CB 1.443 32.901 31.700 -0.403 0.000 0.951 134 A N 1.921 124.768 122.820 0.044 0.000 2.289 134 A HA 0.546 4.859 4.320 -0.012 0.000 0.298 134 A C 0.779 178.487 177.584 0.208 0.000 1.208 134 A CA -0.379 51.757 52.037 0.164 0.000 0.845 134 A CB -0.001 19.060 19.000 0.101 0.000 1.125 134 A HN 0.688 nan 8.150 nan 0.000 0.517 135 T N -0.344 114.438 114.554 0.380 0.000 2.847 135 T HA 0.333 4.676 4.350 -0.012 0.000 0.279 135 T C 0.957 175.658 174.700 0.002 0.000 0.984 135 T CA 0.148 62.293 62.100 0.074 0.000 0.988 135 T CB 0.931 69.749 68.868 -0.083 0.000 1.040 135 T HN 0.581 nan 8.240 nan 0.000 0.528 136 E N 0.520 120.694 120.200 -0.043 0.000 2.114 136 E HA -0.159 4.184 4.350 -0.012 0.000 0.199 136 E C 2.269 178.824 176.600 -0.077 0.000 1.008 136 E CA 1.664 58.032 56.400 -0.053 0.000 0.810 136 E CB -0.506 29.167 29.700 -0.044 0.000 0.739 136 E HN 0.538 nan 8.360 nan 0.000 0.456 137 K N -1.181 119.132 120.400 -0.146 0.000 2.063 137 K HA -0.159 4.154 4.320 -0.012 0.000 0.208 137 K C 2.123 178.619 176.600 -0.173 0.000 1.048 137 K CA 1.767 57.939 56.287 -0.191 0.000 0.928 137 K CB -0.790 31.545 32.500 -0.274 0.000 0.713 137 K HN 0.609 nan 8.250 nan 0.000 0.442 138 H N -0.156 118.904 119.070 -0.016 0.000 2.357 138 H HA 0.099 4.649 4.556 -0.011 0.000 0.301 138 H C 2.145 177.517 175.328 0.075 0.000 1.082 138 H CA 1.770 57.842 56.048 0.040 0.000 1.342 138 H CB -0.094 29.752 29.762 0.140 0.000 1.389 138 H HN 0.080 nan 8.280 nan 0.000 0.511 139 L N 0.420 121.724 121.223 0.135 0.000 2.083 139 L HA -0.204 4.129 4.340 -0.012 0.000 0.209 139 L C 2.305 179.199 176.870 0.039 0.000 1.083 139 L CA 0.951 55.826 54.840 0.058 0.000 0.752 139 L CB -0.302 41.700 42.059 -0.095 0.000 0.899 139 L HN 0.386 nan 8.230 nan 0.000 0.433 140 Q N 0.127 119.920 119.800 -0.012 0.000 2.172 140 Q HA -0.194 4.139 4.340 -0.012 0.000 0.200 140 Q C 2.106 178.060 176.000 -0.076 0.000 0.964 140 Q CA 1.101 56.883 55.803 -0.036 0.000 0.855 140 Q CB -0.168 28.541 28.738 -0.047 0.000 0.918 140 Q HN 0.469 nan 8.270 nan 0.000 0.444 141 K N 0.060 120.375 120.400 -0.142 0.000 2.063 141 K HA -0.173 4.140 4.320 -0.012 0.000 0.208 141 K C 1.209 177.601 176.600 -0.347 0.000 1.048 141 K CA 1.320 57.423 56.287 -0.307 0.000 0.928 141 K CB 0.006 32.198 32.500 -0.514 0.000 0.713 141 K HN 0.119 nan 8.250 nan 0.000 0.442 142 Y N -0.251 120.060 120.300 0.018 0.000 2.478 142 Y HA 0.174 4.718 4.550 -0.010 0.000 0.261 142 Y C 0.523 176.343 175.900 -0.134 0.000 1.127 142 Y CA -0.420 57.658 58.100 -0.037 0.000 1.288 142 Y CB 0.067 38.616 38.460 0.149 0.000 1.084 142 Y HN 0.065 nan 8.280 nan 0.000 0.530 143 M N 1.609 121.232 119.600 0.037 0.000 2.251 143 M HA 0.243 4.716 4.480 -0.012 0.000 0.343 143 M C 0.863 177.125 176.300 -0.062 0.000 1.245 143 M CA 0.203 55.504 55.300 0.002 0.000 1.061 143 M CB 0.200 32.805 32.600 0.008 0.000 1.723 143 M HN 0.279 nan 8.290 nan 0.000 0.449 144 R N 4.483 124.942 120.500 -0.069 0.000 2.583 144 R HA 0.044 4.377 4.340 -0.012 0.000 0.274 144 R C -0.050 176.216 176.300 -0.057 0.000 0.998 144 R CA 0.265 56.316 56.100 -0.082 0.000 1.081 144 R CB -0.971 29.300 30.300 -0.048 0.000 0.940 144 R HN 0.814 nan 8.270 nan 0.000 0.413 145 Q N 0.876 120.640 119.800 -0.060 0.000 2.361 145 Q HA 0.070 4.403 4.340 -0.012 0.000 0.276 145 Q C -0.818 175.165 176.000 -0.029 0.000 1.022 145 Q CA 0.044 55.822 55.803 -0.041 0.000 0.898 145 Q CB 0.816 29.530 28.738 -0.040 0.000 1.246 145 Q HN 0.729 nan 8.270 nan 0.000 0.410 146 D N 3.089 123.475 120.400 -0.022 0.000 2.464 146 D HA 0.310 4.943 4.640 -0.012 0.000 0.243 146 D C -1.153 175.138 176.300 -0.015 0.000 1.104 146 D CA -0.268 53.722 54.000 -0.017 0.000 0.883 146 D CB 0.196 40.987 40.800 -0.014 0.000 1.050 146 D HN 0.342 nan 8.370 nan 0.000 0.524 147 L N 3.006 124.219 121.223 -0.016 0.000 2.343 147 L HA 0.605 4.938 4.340 -0.012 0.000 0.275 147 L C 0.572 177.431 176.870 -0.019 0.000 1.056 147 L CA -0.947 53.885 54.840 -0.013 0.000 0.804 147 L CB 1.310 43.363 42.059 -0.011 0.000 1.203 147 L HN 0.066 nan 8.230 nan 0.000 0.440 148 R N 2.445 122.931 120.500 -0.023 0.000 2.750 148 R HA 0.578 4.911 4.340 -0.012 0.000 0.281 148 R C -0.943 175.322 176.300 -0.059 0.000 0.972 148 R CA -0.861 55.216 56.100 -0.039 0.000 0.912 148 R CB 2.086 32.360 30.300 -0.043 0.000 1.187 148 R HN 0.523 nan 8.270 nan 0.000 0.464 149 L N 2.525 123.702 121.223 -0.076 0.000 2.350 149 L HA 0.437 4.770 4.340 -0.012 0.000 0.275 149 L C -0.075 176.683 176.870 -0.186 0.000 1.099 149 L CA -0.689 54.079 54.840 -0.119 0.000 0.808 149 L CB 0.973 42.980 42.059 -0.087 0.000 1.149 149 L HN 0.423 nan 8.230 nan 0.000 0.442 150 I N 2.757 123.118 120.570 -0.350 0.000 2.608 150 I HA 0.352 4.515 4.170 -0.012 0.000 0.295 150 I C -0.651 175.206 176.117 -0.434 0.000 1.049 150 I CA -0.326 60.738 61.300 -0.393 0.000 1.063 150 I CB 1.834 39.549 38.000 -0.475 0.000 1.248 150 I HN 0.442 nan 8.210 nan 0.000 0.424 151 R N 5.606 125.969 120.500 -0.229 0.000 2.272 151 R HA 0.282 4.615 4.340 -0.012 0.000 0.323 151 R C -0.729 175.537 176.300 -0.058 0.000 1.002 151 R CA -0.532 55.494 56.100 -0.123 0.000 0.900 151 R CB 1.031 31.292 30.300 -0.066 0.000 1.151 151 R HN 0.559 nan 8.270 nan 0.000 0.507 152 E N 3.326 123.537 120.200 0.019 0.000 2.105 152 E HA 0.052 4.395 4.350 -0.012 0.000 0.285 152 E C -0.124 176.567 176.600 0.150 0.000 1.055 152 E CA -0.302 56.190 56.400 0.154 0.000 0.843 152 E CB 0.864 30.833 29.700 0.449 0.000 1.067 152 E HN 0.484 nan 8.360 nan 0.000 0.398 153 T N 1.111 115.726 114.554 0.101 0.000 2.766 153 T HA 0.200 4.543 4.350 -0.012 0.000 0.295 153 T C 1.416 176.187 174.700 0.117 0.000 1.024 153 T CA -0.222 61.923 62.100 0.075 0.000 1.018 153 T CB 1.385 70.279 68.868 0.044 0.000 1.002 153 T HN 0.472 nan 8.240 nan 0.000 0.532 154 G N 0.356 109.202 108.800 0.076 0.000 2.469 154 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.219 154 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.219 154 G C 1.148 176.137 174.900 0.149 0.000 1.150 154 G CA 0.777 45.942 45.100 0.108 0.000 0.763 154 G HN 0.784 nan 8.290 nan 0.000 0.561 155 D N 0.601 121.057 120.400 0.095 0.000 2.183 155 D HA -0.029 4.604 4.640 -0.012 0.000 0.203 155 D C 2.050 178.400 176.300 0.083 0.000 0.969 155 D CA 0.653 54.698 54.000 0.076 0.000 0.842 155 D CB -0.207 40.620 40.800 0.045 0.000 0.957 155 D HN 0.149 nan 8.370 nan 0.000 0.484 156 D N -0.307 120.156 120.400 0.105 0.000 2.117 156 D HA -0.179 4.455 4.640 -0.012 0.000 0.197 156 D C 1.881 178.272 176.300 0.152 0.000 0.987 156 D CA 0.684 54.751 54.000 0.111 0.000 0.829 156 D CB -0.376 40.499 40.800 0.126 0.000 0.961 156 D HN 0.284 nan 8.370 nan 0.000 0.460 157 Y N 1.793 122.158 120.300 0.109 0.000 2.133 157 Y HA -0.127 4.425 4.550 0.003 0.000 0.287 157 Y C 2.341 178.295 175.900 0.090 0.000 1.134 157 Y CA 1.568 59.746 58.100 0.131 0.000 1.133 157 Y CB -0.172 38.376 38.460 0.146 0.000 0.987 157 Y HN -0.204 nan 8.280 nan 0.000 0.502 158 R N -0.689 119.784 120.500 -0.046 0.000 2.081 158 R HA -0.137 4.196 4.340 -0.012 0.000 0.235 158 R C 2.301 178.521 176.300 -0.134 0.000 1.131 158 R CA 2.133 58.154 56.100 -0.132 0.000 0.960 158 R CB -0.555 29.761 30.300 0.027 0.000 0.856 158 R HN 0.586 nan 8.270 nan 0.000 0.436 159 T N -2.255 112.263 114.554 -0.060 0.000 3.031 159 T HA 0.124 4.467 4.350 -0.012 0.000 0.254 159 T C 1.705 176.385 174.700 -0.034 0.000 1.060 159 T CA 0.301 62.380 62.100 -0.035 0.000 1.135 159 T CB 0.270 69.135 68.868 -0.004 0.000 0.896 159 T HN -0.051 nan 8.240 nan 0.000 0.472 160 I N 0.918 121.471 120.570 -0.030 0.000 3.518 160 I HA 0.136 4.299 4.170 -0.012 0.000 0.260 160 I C 2.522 178.642 176.117 0.005 0.000 1.148 160 I CA 0.802 62.103 61.300 0.002 0.000 1.440 160 I CB -1.181 36.834 38.000 0.024 0.000 1.485 160 I HN 0.211 nan 8.210 nan 0.000 0.456 161 T N 2.608 117.158 114.554 -0.007 0.000 2.708 161 T HA -0.134 4.209 4.350 -0.012 0.000 0.266 161 T C 1.950 176.597 174.700 -0.089 0.000 1.037 161 T CA 1.416 63.532 62.100 0.027 0.000 1.146 161 T CB -0.410 68.576 68.868 0.197 0.000 0.865 161 T HN 0.087 nan 8.240 nan 0.000 0.435 162 L N 2.226 123.210 121.223 -0.398 0.000 1.994 162 L HA 0.024 4.357 4.340 -0.012 0.000 0.208 162 L C -0.972 175.797 176.870 -0.169 0.000 1.071 162 L CA 1.984 56.582 54.840 -0.403 0.000 0.745 162 L CB -1.559 40.137 42.059 -0.605 0.000 0.892 162 L HN 0.101 nan 8.230 nan 0.000 0.431 163 P HA -0.253 nan 4.420 nan 0.000 0.216 163 P C 1.372 178.658 177.300 -0.022 0.000 1.153 163 P CA 1.692 64.759 63.100 -0.054 0.000 0.858 163 P CB -0.298 31.386 31.700 -0.028 0.000 0.789 164 Y N 0.264 120.513 120.300 -0.084 0.000 2.145 164 Y HA -0.190 4.353 4.550 -0.012 0.000 0.286 164 Y C 2.078 177.932 175.900 -0.077 0.000 1.145 164 Y CA 1.506 59.570 58.100 -0.059 0.000 1.148 164 Y CB -1.030 37.408 38.460 -0.035 0.000 0.981 164 Y HN -0.212 nan 8.280 nan 0.000 0.507 165 L N -0.018 121.165 121.223 -0.066 0.000 2.046 165 L HA -0.238 4.095 4.340 -0.012 0.000 0.208 165 L C 2.312 179.050 176.870 -0.219 0.000 1.077 165 L CA 1.926 56.643 54.840 -0.205 0.000 0.747 165 L CB -0.658 41.235 42.059 -0.277 0.000 0.896 165 L HN 0.284 nan 8.230 nan 0.000 0.432 166 E N -0.106 119.997 120.200 -0.162 0.000 2.204 166 E HA -0.198 4.145 4.350 -0.012 0.000 0.195 166 E C 2.262 178.783 176.600 -0.132 0.000 0.990 166 E CA 1.460 57.788 56.400 -0.119 0.000 0.821 166 E CB -0.069 29.580 29.700 -0.085 0.000 0.750 166 E HN 0.534 nan 8.360 nan 0.000 0.477 167 S N 0.318 115.905 115.700 -0.188 0.000 2.428 167 S HA -0.101 4.362 4.470 -0.012 0.000 0.230 167 S C 1.862 176.330 174.600 -0.219 0.000 1.014 167 S CA 0.480 58.567 58.200 -0.189 0.000 0.957 167 S CB 0.110 63.188 63.200 -0.204 0.000 0.784 167 S HN 0.095 nan 8.310 nan 0.000 0.499 168 Q N 1.188 120.811 119.800 -0.295 0.000 2.089 168 Q HA 0.226 4.559 4.340 -0.012 0.000 0.195 168 Q C 0.831 176.765 176.000 -0.110 0.000 0.963 168 Q CA 0.755 56.425 55.803 -0.223 0.000 0.834 168 Q CB -0.841 27.736 28.738 -0.270 0.000 0.906 168 Q HN 0.572 nan 8.270 nan 0.000 0.452 169 S N 0.799 116.442 115.700 -0.095 0.000 3.477 169 S HA -0.151 4.312 4.470 -0.012 0.000 0.371 169 S C 0.110 174.708 174.600 -0.003 0.000 0.965 169 S CA 0.015 58.193 58.200 -0.037 0.000 1.239 169 S CB -1.614 61.566 63.200 -0.033 0.000 0.918 169 S HN 0.261 nan 8.310 nan 0.000 0.498 170 L N 1.177 122.413 121.223 0.023 0.000 2.456 170 L HA 0.184 4.517 4.340 -0.012 0.000 0.272 170 L C 1.130 178.032 176.870 0.054 0.000 1.189 170 L CA -0.067 54.804 54.840 0.052 0.000 0.846 170 L CB 0.551 42.669 42.059 0.097 0.000 1.111 170 L HN 0.356 nan 8.230 nan 0.000 0.475 171 S N 3.019 118.741 115.700 0.037 0.000 2.549 171 S HA 0.194 4.657 4.470 -0.012 0.000 0.286 171 S C 0.553 175.133 174.600 -0.034 0.000 1.314 171 S CA -0.504 57.695 58.200 -0.002 0.000 1.062 171 S CB 0.148 63.355 63.200 0.011 0.000 0.865 171 S HN 0.523 nan 8.310 nan 0.000 0.498 172 I N 2.613 123.050 120.570 -0.223 0.000 3.654 172 I HA 0.382 4.545 4.170 -0.012 0.000 0.337 172 I C 1.311 176.928 176.117 -0.833 0.000 1.568 172 I CA -0.463 60.521 61.300 -0.526 0.000 1.115 172 I CB 0.258 37.939 38.000 -0.531 0.000 1.300 172 I HN 0.514 nan 8.210 nan 0.000 0.471 173 Q N 2.628 122.169 119.800 -0.431 0.000 2.181 173 Q HA -0.190 4.143 4.340 -0.012 0.000 0.205 173 Q C 1.945 177.802 176.000 -0.239 0.000 0.980 173 Q CA 2.749 58.365 55.803 -0.311 0.000 0.862 173 Q CB -0.311 28.393 28.738 -0.057 0.000 0.905 173 Q HN 0.828 nan 8.270 nan 0.000 0.429 174 W N -0.829 120.338 121.300 -0.222 0.000 2.325 174 W HA -0.161 4.491 4.660 -0.013 0.000 0.299 174 W C 1.272 177.656 176.519 -0.225 0.000 1.215 174 W CA 1.105 58.332 57.345 -0.196 0.000 1.244 174 W CB -1.013 28.321 29.460 -0.209 0.000 1.140 174 W HN 0.026 nan 8.180 nan 0.000 0.523 175 V N 1.422 120.554 119.914 -1.303 0.000 2.261 175 V HA -0.348 3.765 4.120 -0.012 0.000 0.246 175 V C 2.461 178.280 176.094 -0.459 0.000 1.047 175 V CA 2.141 63.708 62.300 -1.222 0.000 1.015 175 V CB -1.381 29.554 31.823 -1.481 0.000 0.642 175 V HN 0.017 nan 8.190 nan 0.000 0.446 176 Y N 0.941 120.998 120.300 -0.404 0.000 2.274 176 Y HA -0.125 4.417 4.550 -0.014 0.000 0.290 176 Y C 2.512 178.342 175.900 -0.117 0.000 1.145 176 Y CA 0.715 58.694 58.100 -0.202 0.000 1.203 176 Y CB -1.260 37.127 38.460 -0.122 0.000 0.984 176 Y HN 0.340 nan 8.280 nan 0.000 0.533 177 N N 0.285 119.015 118.700 0.049 0.000 2.166 177 N HA -0.142 4.591 4.740 -0.012 0.000 0.186 177 N C 1.977 177.510 175.510 0.037 0.000 1.019 177 N CA 1.206 54.287 53.050 0.051 0.000 0.856 177 N CB -0.560 37.964 38.487 0.060 0.000 0.993 177 N HN 0.338 nan 8.380 nan 0.000 0.426 178 I N 0.710 121.288 120.570 0.014 0.000 2.179 178 I HA -0.222 3.941 4.170 -0.012 0.000 0.242 178 I C 1.926 178.044 176.117 0.002 0.000 1.088 178 I CA 0.858 62.165 61.300 0.012 0.000 1.357 178 I CB -0.174 37.830 38.000 0.007 0.000 1.051 178 I HN 0.062 nan 8.210 nan 0.000 0.409 179 L N 0.060 121.278 121.223 -0.009 0.000 2.141 179 L HA -0.199 4.134 4.340 -0.012 0.000 0.209 179 L C 1.577 178.523 176.870 0.127 0.000 1.094 179 L CA 1.063 55.924 54.840 0.036 0.000 0.763 179 L CB -0.550 41.540 42.059 0.053 0.000 0.908 179 L HN 0.238 nan 8.230 nan 0.000 0.437 180 D N -0.456 119.988 120.400 0.075 0.000 2.355 180 D HA 0.001 4.634 4.640 -0.012 0.000 0.218 180 D C 0.360 176.681 176.300 0.035 0.000 1.004 180 D CA 0.179 54.209 54.000 0.051 0.000 0.880 180 D CB 0.205 41.027 40.800 0.037 0.000 0.911 180 D HN 0.085 nan 8.370 nan 0.000 0.528 187 R N 0.123 120.630 120.500 0.012 0.000 2.276 187 R HA 0.322 4.655 4.340 -0.012 0.000 0.196 187 R C 0.733 177.056 176.300 0.039 0.000 0.961 187 R CA -0.059 56.056 56.100 0.024 0.000 1.024 187 R CB 0.355 30.671 30.300 0.028 0.000 0.940 187 R HN 0.435 nan 8.270 nan 0.000 0.480 188 I N 1.551 122.136 120.570 0.024 0.000 2.662 188 I HA -0.129 4.034 4.170 -0.012 0.000 0.285 188 I C 1.530 177.666 176.117 0.032 0.000 1.161 188 I CA 0.095 61.408 61.300 0.022 0.000 1.415 188 I CB 1.124 39.113 38.000 -0.019 0.000 1.385 188 I HN -0.136 nan 8.210 nan 0.000 0.552 189 V N 7.452 127.413 119.914 0.079 0.000 2.825 189 V HA 0.062 4.175 4.120 -0.012 0.000 0.246 189 V C 0.107 176.290 176.094 0.148 0.000 1.068 189 V CA 0.876 63.241 62.300 0.107 0.000 1.088 189 V CB -0.016 31.912 31.823 0.176 0.000 0.733 189 V HN 0.628 nan 8.190 nan 0.000 0.468 190 F N 0.018 119.947 119.950 -0.034 0.000 2.628 190 F HA 0.614 5.134 4.527 -0.012 0.000 0.309 190 F C -0.998 174.694 175.800 -0.180 0.000 1.108 190 F CA -0.909 57.037 58.000 -0.089 0.000 0.971 190 F CB 1.623 40.580 39.000 -0.071 0.000 1.279 190 F HN -0.045 nan 8.300 nan 0.000 0.441 191 E N 4.150 123.466 120.200 -1.474 0.000 2.290 191 E HA 0.244 4.587 4.350 -0.012 0.000 0.274 191 E C -2.001 173.775 176.600 -1.373 0.000 0.889 191 E CA -0.805 54.912 56.400 -1.138 0.000 0.760 191 E CB 1.516 30.927 29.700 -0.482 0.000 1.206 191 E HN 0.591 nan 8.360 nan 0.000 0.419 192 N N 5.687 123.796 118.700 -0.985 0.000 2.485 192 N HA 0.226 4.959 4.740 -0.012 0.000 0.243 192 N C -1.984 173.428 175.510 -0.164 0.000 0.987 192 N CA -2.186 50.616 53.050 -0.414 0.000 0.940 192 N CB 1.482 39.893 38.487 -0.128 0.000 1.122 192 N HN 0.359 nan 8.380 nan 0.000 0.509 193 P HA 0.020 nan 4.420 nan 0.000 0.249 193 P C -0.129 177.057 177.300 -0.189 0.000 1.229 193 P CA 0.023 63.026 63.100 -0.163 0.000 0.788 193 P CB 0.194 31.787 31.700 -0.178 0.000 1.072 194 D N 2.438 122.807 120.400 -0.051 0.000 2.487 194 D HA -0.018 4.615 4.640 -0.012 0.000 0.243 194 D C -1.163 175.126 176.300 -0.018 0.000 1.154 194 D CA -1.244 52.743 54.000 -0.021 0.000 0.876 194 D CB 1.334 42.163 40.800 0.049 0.000 1.161 194 D HN 0.105 nan 8.370 nan 0.000 0.478 195 P HA -0.044 nan 4.420 nan 0.000 0.229 195 P C 1.008 178.347 177.300 0.064 0.000 1.160 195 P CA 0.372 63.444 63.100 -0.045 0.000 0.777 195 P CB 0.606 32.258 31.700 -0.080 0.000 0.814 196 S N -0.632 115.107 115.700 0.066 0.000 2.517 196 S HA 0.055 4.518 4.470 -0.012 0.000 0.228 196 S C 1.158 175.835 174.600 0.128 0.000 1.060 196 S CA 0.514 58.766 58.200 0.086 0.000 0.937 196 S CB -0.253 62.979 63.200 0.052 0.000 0.840 196 S HN -0.044 nan 8.310 nan 0.000 0.546 197 D N 1.073 121.551 120.400 0.130 0.000 2.402 197 D HA 0.311 4.944 4.640 -0.012 0.000 0.216 197 D C 0.541 176.989 176.300 0.246 0.000 1.128 197 D CA 0.063 54.161 54.000 0.163 0.000 0.833 197 D CB 0.557 41.432 40.800 0.125 0.000 0.971 197 D HN 0.381 nan 8.370 nan 0.000 0.503 198 G N 0.330 109.293 108.800 0.271 0.000 2.552 198 G HA2 0.621 4.574 3.960 -0.012 0.000 0.318 198 G HA3 0.621 4.574 3.960 -0.012 0.000 0.318 198 G C -0.638 174.544 174.900 0.471 0.000 1.240 198 G CA -0.640 44.667 45.100 0.346 0.000 1.002 198 G HN 0.095 nan 8.290 nan 0.000 0.493 199 F N -2.139 117.913 119.950 0.169 0.000 2.770 199 F HA 0.620 5.139 4.527 -0.012 0.000 0.313 199 F C -0.926 174.831 175.800 -0.072 0.000 1.154 199 F CA -1.579 56.423 58.000 0.002 0.000 0.923 199 F CB 1.033 40.087 39.000 0.090 0.000 1.301 199 F HN 0.726 nan 8.300 nan 0.000 0.449 200 V N 0.740 120.620 119.914 -0.056 0.000 2.715 200 V HA 0.879 4.992 4.120 -0.012 0.000 0.310 200 V C -1.553 174.662 176.094 0.203 0.000 1.054 200 V CA -0.930 61.314 62.300 -0.094 0.000 0.928 200 V CB 1.575 33.319 31.823 -0.133 0.000 1.007 200 V HN 1.085 nan 8.190 nan 0.000 0.437 201 L N 4.798 126.121 121.223 0.167 0.000 2.325 201 L HA 0.758 5.091 4.340 -0.012 0.000 0.281 201 L C -0.740 176.219 176.870 0.148 0.000 1.004 201 L CA -0.096 54.880 54.840 0.227 0.000 0.823 201 L CB 0.991 43.225 42.059 0.292 0.000 1.236 201 L HN 0.747 nan 8.230 nan 0.000 0.415 202 I N 5.975 126.628 120.570 0.138 0.000 2.647 202 I HA 0.456 4.619 4.170 -0.012 0.000 0.295 202 I C -2.324 173.880 176.117 0.145 0.000 1.078 202 I CA -2.169 59.207 61.300 0.126 0.000 1.048 202 I CB 2.369 40.426 38.000 0.095 0.000 1.239 202 I HN 0.440 nan 8.210 nan 0.000 0.421 203 P HA -0.001 nan 4.420 nan 0.000 0.266 203 P C -0.845 176.531 177.300 0.127 0.000 1.195 203 P CA -0.012 63.245 63.100 0.262 0.000 0.768 203 P CB 0.413 32.272 31.700 0.265 0.000 0.838 204 D N 1.775 122.203 120.400 0.046 0.000 2.443 204 D HA -0.037 4.596 4.640 -0.012 0.000 0.239 204 D C 1.212 177.543 176.300 0.051 0.000 1.136 204 D CA 0.241 54.173 54.000 -0.113 0.000 0.879 204 D CB 0.412 40.915 40.800 -0.496 0.000 1.195 204 D HN 0.260 nan 8.370 nan 0.000 0.443 205 L N 2.821 124.048 121.223 0.006 0.000 2.127 205 L HA -0.184 4.149 4.340 -0.012 0.000 0.211 205 L C 2.071 178.980 176.870 0.064 0.000 1.089 205 L CA 1.293 56.145 54.840 0.020 0.000 0.757 205 L CB -0.294 41.752 42.059 -0.023 0.000 0.899 205 L HN 0.505 nan 8.230 nan 0.000 0.434 206 K N -1.467 119.001 120.400 0.114 0.000 2.432 206 K HA -0.119 4.194 4.320 -0.012 0.000 0.196 206 K C 0.269 177.014 176.600 0.240 0.000 1.038 206 K CA 0.049 56.433 56.287 0.161 0.000 0.986 206 K CB 0.028 32.647 32.500 0.198 0.000 0.782 206 K HN 0.146 nan 8.250 nan 0.000 0.485 207 W N 3.868 125.195 121.300 0.045 0.000 2.437 207 W HA 0.058 4.711 4.660 -0.012 0.000 0.312 207 W C 0.388 176.910 176.519 0.005 0.000 1.242 207 W CA -1.281 56.079 57.345 0.026 0.000 1.340 207 W CB 0.008 29.494 29.460 0.044 0.000 1.327 207 W HN 0.109 nan 8.180 nan 0.000 0.476 208 N N 2.889 121.502 118.700 -0.144 0.000 2.512 208 N HA -0.198 4.535 4.740 -0.012 0.000 0.183 208 N C 0.533 175.727 175.510 -0.526 0.000 1.073 208 N CA 1.251 54.146 53.050 -0.258 0.000 0.911 208 N CB -0.299 38.119 38.487 -0.115 0.000 0.964 208 N HN 0.700 nan 8.380 nan 0.000 0.447 209 Q N -2.241 116.882 119.800 -1.130 0.000 2.416 209 Q HA -0.228 4.105 4.340 -0.012 0.000 0.235 209 Q C 0.030 175.790 176.000 -0.401 0.000 0.773 209 Q CA 1.002 56.077 55.803 -1.214 0.000 1.286 209 Q CB -1.684 26.425 28.738 -1.049 0.000 1.556 209 Q HN 0.394 nan 8.270 nan 0.000 0.650 210 Q N 0.475 120.139 119.800 -0.227 0.000 2.488 210 Q HA -0.019 4.314 4.340 -0.012 0.000 0.211 210 Q C 0.913 176.920 176.000 0.012 0.000 0.967 210 Q CA 1.243 57.001 55.803 -0.075 0.000 0.926 210 Q CB 0.171 28.880 28.738 -0.049 0.000 0.992 210 Q HN 0.691 nan 8.270 nan 0.000 0.506 211 Q N -1.603 118.253 119.800 0.094 0.000 2.633 211 Q HA 0.222 4.555 4.340 -0.012 0.000 0.289 211 Q C -0.319 175.868 176.000 0.311 0.000 0.940 211 Q CA -0.479 55.416 55.803 0.154 0.000 0.785 211 Q CB 0.311 29.111 28.738 0.104 0.000 1.467 211 Q HN 0.091 nan 8.270 nan 0.000 0.401 212 L N 0.513 121.864 121.223 0.214 0.000 2.585 212 L HA 0.108 4.441 4.340 -0.012 0.000 0.226 212 L C 0.529 177.414 176.870 0.025 0.000 1.113 212 L CA 0.382 55.329 54.840 0.179 0.000 0.876 212 L CB 0.065 42.210 42.059 0.144 0.000 1.072 212 L HN 0.597 nan 8.230 nan 0.000 0.468 213 D N 0.783 121.194 120.400 0.019 0.000 2.182 213 D HA -0.187 4.446 4.640 -0.012 0.000 0.201 213 D C 0.920 177.109 176.300 -0.185 0.000 0.986 213 D CA 1.295 55.267 54.000 -0.046 0.000 0.847 213 D CB -0.038 40.744 40.800 -0.030 0.000 0.942 213 D HN 0.423 nan 8.370 nan 0.000 0.467 214 D N 0.147 120.351 120.400 -0.328 0.000 2.670 214 D HA 0.020 4.653 4.640 -0.012 0.000 0.255 214 D C 0.353 176.118 176.300 -0.891 0.000 1.286 214 D CA -0.532 52.981 54.000 -0.811 0.000 0.830 214 D CB -0.832 39.416 40.800 -0.920 0.000 1.065 214 D HN 0.183 nan 8.370 nan 0.000 0.486 215 L N 1.286 121.983 121.223 -0.876 0.000 2.615 215 L HA 0.063 4.396 4.340 -0.012 0.000 0.284 215 L C -1.252 175.120 176.870 -0.829 0.000 1.237 215 L CA 0.403 54.305 54.840 -1.562 0.000 0.905 215 L CB 0.154 41.703 42.059 -0.850 0.000 1.149 215 L HN 0.127 nan 8.230 nan 0.000 0.499 216 Y N 5.991 125.626 120.300 -1.109 0.000 2.287 216 Y HA 0.529 5.072 4.550 -0.012 0.000 0.321 216 Y C -1.722 174.151 175.900 -0.045 0.000 1.173 216 Y CA -1.421 56.523 58.100 -0.260 0.000 1.124 216 Y CB 0.957 39.434 38.460 0.029 0.000 1.201 216 Y HN 0.513 nan 8.280 nan 0.000 0.421 217 L N 6.128 127.519 121.223 0.280 0.000 2.323 217 L HA 0.730 5.063 4.340 -0.012 0.000 0.265 217 L C -0.961 176.056 176.870 0.244 0.000 1.012 217 L CA -0.779 54.170 54.840 0.182 0.000 0.820 217 L CB 2.274 44.420 42.059 0.145 0.000 1.334 217 L HN 0.419 nan 8.230 nan 0.000 0.427 218 I N 1.076 121.732 120.570 0.143 0.000 2.509 218 I HA 0.699 4.862 4.170 -0.012 0.000 0.293 218 I C -0.268 175.962 176.117 0.188 0.000 1.020 218 I CA -0.488 60.906 61.300 0.156 0.000 1.088 218 I CB 2.045 40.088 38.000 0.071 0.000 1.267 218 I HN 0.570 nan 8.210 nan 0.000 0.430 219 A N 7.230 130.192 122.820 0.236 0.000 2.274 219 A HA 0.838 5.151 4.320 -0.012 0.000 0.309 219 A C -0.450 177.261 177.584 0.212 0.000 1.226 219 A CA -0.364 51.828 52.037 0.259 0.000 0.853 219 A CB 0.176 19.285 19.000 0.181 0.000 1.146 219 A HN 0.664 nan 8.150 nan 0.000 0.518 220 I N 3.124 123.833 120.570 0.232 0.000 2.362 220 I HA 0.236 4.399 4.170 -0.012 0.000 0.289 220 I C 0.454 176.700 176.117 0.215 0.000 0.994 220 I CA -0.655 60.769 61.300 0.207 0.000 1.158 220 I CB 1.439 39.492 38.000 0.087 0.000 1.315 220 I HN 0.846 nan 8.210 nan 0.000 0.451 221 C N 4.314 123.776 119.300 0.269 0.000 2.652 221 C HA 0.192 4.645 4.460 -0.012 0.000 0.412 221 C C 1.769 176.916 174.990 0.262 0.000 1.294 221 C CA -0.364 58.806 59.018 0.254 0.000 2.127 221 C CB 0.274 28.113 27.740 0.165 0.000 2.691 221 C HN 0.780 nan 8.230 nan 0.000 0.615 222 H N 0.717 119.927 119.070 0.233 0.000 2.389 222 H HA 0.025 4.574 4.556 -0.012 0.000 0.299 222 H C 1.398 176.814 175.328 0.147 0.000 1.081 222 H CA 1.553 57.696 56.048 0.158 0.000 1.345 222 H CB -0.066 29.746 29.762 0.082 0.000 1.393 222 H HN 0.696 nan 8.280 nan 0.000 0.520 223 R N 1.623 122.267 120.500 0.240 0.000 2.570 223 R HA 0.007 4.340 4.340 -0.012 0.000 0.277 223 R C -0.368 175.981 176.300 0.082 0.000 1.039 223 R CA -0.261 55.920 56.100 0.136 0.000 1.065 223 R CB 0.488 30.857 30.300 0.115 0.000 0.964 223 R HN -0.051 nan 8.270 nan 0.000 0.428 224 R N 1.492 122.029 120.500 0.061 0.000 2.500 224 R HA 0.349 4.682 4.340 -0.012 0.000 0.277 224 R C 0.628 176.936 176.300 0.014 0.000 1.026 224 R CA -0.120 56.013 56.100 0.055 0.000 1.058 224 R CB 1.328 31.627 30.300 -0.002 0.000 1.078 224 R HN 0.917 nan 8.270 nan 0.000 0.509 225 G N 0.843 109.661 108.800 0.030 0.000 2.141 225 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.242 225 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.242 225 G C -0.091 174.810 174.900 0.002 0.000 0.982 225 G CA -0.141 44.988 45.100 0.048 0.000 0.662 225 G HN 0.454 nan 8.290 nan 0.000 0.527 226 I N 0.940 121.447 120.570 -0.105 0.000 2.282 226 I HA 0.319 4.482 4.170 -0.012 0.000 0.290 226 I C 1.690 177.744 176.117 -0.105 0.000 1.090 226 I CA -0.710 60.499 61.300 -0.152 0.000 1.231 226 I CB 0.869 38.699 38.000 -0.283 0.000 1.434 226 I HN 0.043 nan 8.210 nan 0.000 0.487 227 R N 2.869 123.382 120.500 0.021 0.000 2.073 227 R HA -0.028 4.305 4.340 -0.012 0.000 0.229 227 R C 0.677 177.078 176.300 0.167 0.000 1.120 227 R CA 1.193 57.400 56.100 0.178 0.000 0.967 227 R CB 0.129 30.581 30.300 0.254 0.000 0.862 227 R HN 0.822 nan 8.270 nan 0.000 0.436 228 S N -2.591 113.135 115.700 0.044 0.000 2.694 228 S HA 0.127 4.590 4.470 -0.012 0.000 0.273 228 S C 0.690 175.182 174.600 -0.180 0.000 1.180 228 S CA -0.909 57.282 58.200 -0.015 0.000 0.864 228 S CB 0.156 63.492 63.200 0.227 0.000 1.198 228 S HN -0.001 nan 8.310 nan 0.000 0.499 229 L N 0.684 121.737 121.223 -0.283 0.000 2.089 229 L HA -0.162 4.171 4.340 -0.012 0.000 0.213 229 L C 2.760 179.362 176.870 -0.447 0.000 1.079 229 L CA 1.423 55.928 54.840 -0.560 0.000 0.758 229 L CB -0.636 40.949 42.059 -0.792 0.000 0.891 229 L HN 0.600 nan 8.230 nan 0.000 0.433 230 R N -0.025 120.255 120.500 -0.366 0.000 2.200 230 R HA -0.132 4.201 4.340 -0.012 0.000 0.234 230 R C 1.219 177.437 176.300 -0.135 0.000 1.127 230 R CA 1.032 56.918 56.100 -0.357 0.000 0.989 230 R CB -0.570 29.220 30.300 -0.850 0.000 0.869 230 R HN 0.431 nan 8.270 nan 0.000 0.459 231 D N -0.024 120.309 120.400 -0.111 0.000 2.339 231 D HA 0.090 4.723 4.640 -0.012 0.000 0.217 231 D C 0.312 176.582 176.300 -0.051 0.000 1.050 231 D CA 0.097 54.076 54.000 -0.035 0.000 0.856 231 D CB 0.295 41.064 40.800 -0.053 0.000 0.922 231 D HN 0.074 nan 8.370 nan 0.000 0.518 232 L N 1.233 122.383 121.223 -0.121 0.000 2.360 232 L HA 0.208 4.541 4.340 -0.012 0.000 0.276 232 L C 0.987 177.990 176.870 0.221 0.000 1.121 232 L CA 0.088 54.904 54.840 -0.041 0.000 0.845 232 L CB 0.865 42.790 42.059 -0.223 0.000 1.143 232 L HN -0.042 nan 8.230 nan 0.000 0.452 233 T N -0.523 114.281 114.554 0.416 0.000 2.864 233 T HA 0.437 4.780 4.350 -0.012 0.000 0.289 233 T C -2.311 172.466 174.700 0.129 0.000 1.082 233 T CA -1.864 60.360 62.100 0.206 0.000 1.009 233 T CB 1.999 70.934 68.868 0.111 0.000 1.234 233 T HN 0.171 nan 8.240 nan 0.000 0.526 234 P HA -0.029 nan 4.420 nan 0.000 0.221 234 P C 1.253 178.535 177.300 -0.030 0.000 1.145 234 P CA 0.813 63.928 63.100 0.026 0.000 0.795 234 P CB 0.084 31.795 31.700 0.018 0.000 0.775 235 E N -0.665 119.460 120.200 -0.125 0.000 2.209 235 E HA -0.235 4.108 4.350 -0.012 0.000 0.196 235 E C 0.894 177.336 176.600 -0.263 0.000 0.993 235 E CA 1.093 57.351 56.400 -0.236 0.000 0.819 235 E CB -0.252 29.223 29.700 -0.375 0.000 0.745 235 E HN 0.456 nan 8.360 nan 0.000 0.477 236 H N -0.711 118.363 119.070 0.007 0.000 2.539 236 H HA 0.118 4.667 4.556 -0.012 0.000 0.267 236 H C 1.749 177.076 175.328 -0.002 0.000 0.982 236 H CA -0.054 55.993 56.048 -0.002 0.000 1.146 236 H CB 0.305 30.052 29.762 -0.024 0.000 1.382 236 H HN 0.123 nan 8.280 nan 0.000 0.577 237 L N 0.832 122.100 121.223 0.075 0.000 2.012 237 L HA -0.118 4.215 4.340 -0.012 0.000 0.210 237 L C -0.494 176.405 176.870 0.049 0.000 1.073 237 L CA 1.283 56.155 54.840 0.052 0.000 0.748 237 L CB -0.976 41.103 42.059 0.034 0.000 0.891 237 L HN 0.271 nan 8.230 nan 0.000 0.431 238 P HA -0.218 nan 4.420 nan 0.000 0.215 238 P C 1.688 179.037 177.300 0.083 0.000 1.157 238 P CA 1.162 64.298 63.100 0.059 0.000 0.868 238 P CB 0.012 31.743 31.700 0.053 0.000 0.788 239 L N -0.715 120.566 121.223 0.097 0.000 1.989 239 L HA -0.183 4.150 4.340 -0.012 0.000 0.211 239 L C 2.222 179.124 176.870 0.053 0.000 1.071 239 L CA 1.919 56.826 54.840 0.112 0.000 0.749 239 L CB -1.496 40.641 42.059 0.131 0.000 0.890 239 L HN -0.127 nan 8.230 nan 0.000 0.431 240 L N -0.777 120.462 121.223 0.027 0.000 2.012 240 L HA -0.235 4.098 4.340 -0.012 0.000 0.210 240 L C 2.812 179.667 176.870 -0.026 0.000 1.073 240 L CA 1.610 56.432 54.840 -0.030 0.000 0.748 240 L CB -0.590 41.451 42.059 -0.030 0.000 0.891 240 L HN 0.277 nan 8.230 nan 0.000 0.431 241 R N -0.253 120.254 120.500 0.012 0.000 2.096 241 R HA -0.131 4.202 4.340 -0.012 0.000 0.235 241 R C 2.131 178.458 176.300 0.045 0.000 1.127 241 R CA 1.343 57.457 56.100 0.023 0.000 0.968 241 R CB -0.455 29.865 30.300 0.034 0.000 0.861 241 R HN 0.416 nan 8.270 nan 0.000 0.440 242 N N 1.012 119.760 118.700 0.080 0.000 2.069 242 N HA -0.148 4.585 4.740 -0.012 0.000 0.191 242 N C 1.851 177.417 175.510 0.093 0.000 1.031 242 N CA 1.293 54.442 53.050 0.165 0.000 0.852 242 N CB -0.251 38.407 38.487 0.286 0.000 1.018 242 N HN 0.207 nan 8.380 nan 0.000 0.423 243 I N 0.246 120.705 120.570 -0.185 0.000 2.179 243 I HA -0.247 3.916 4.170 -0.012 0.000 0.242 243 I C 2.190 178.252 176.117 -0.093 0.000 1.088 243 I CA 0.730 61.674 61.300 -0.594 0.000 1.357 243 I CB -0.214 37.474 38.000 -0.521 0.000 1.051 243 I HN 0.081 nan 8.210 nan 0.000 0.409 244 L N 0.919 122.135 121.223 -0.012 0.000 2.017 244 L HA -0.192 4.141 4.340 -0.012 0.000 0.208 244 L C 2.648 179.584 176.870 0.111 0.000 1.073 244 L CA 1.810 56.690 54.840 0.068 0.000 0.745 244 L CB -0.674 41.381 42.059 -0.007 0.000 0.894 244 L HN 0.096 nan 8.230 nan 0.000 0.432 245 R N -0.543 120.000 120.500 0.072 0.000 2.055 245 R HA -0.130 4.203 4.340 -0.012 0.000 0.228 245 R C 2.165 178.495 176.300 0.050 0.000 1.143 245 R CA 1.802 57.940 56.100 0.064 0.000 0.945 245 R CB -0.276 30.058 30.300 0.058 0.000 0.841 245 R HN 0.483 nan 8.270 nan 0.000 0.429 246 E N -0.817 119.432 120.200 0.081 0.000 2.152 246 E HA -0.079 4.264 4.350 -0.012 0.000 0.192 246 E C 1.846 178.366 176.600 -0.134 0.000 0.983 246 E CA 0.878 57.260 56.400 -0.030 0.000 0.818 246 E CB -0.083 29.724 29.700 0.178 0.000 0.758 246 E HN 0.594 nan 8.360 nan 0.000 0.467 247 G N 1.214 110.045 108.800 0.052 0.000 2.418 247 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.217 247 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.217 247 G C 1.448 176.252 174.900 -0.160 0.000 1.158 247 G CA 0.450 45.445 45.100 -0.175 0.000 0.771 247 G HN 0.170 nan 8.290 nan 0.000 0.545 248 Q N 0.040 119.887 119.800 0.079 0.000 2.046 248 Q HA -0.083 4.250 4.340 -0.012 0.000 0.200 248 Q C 2.524 178.528 176.000 0.007 0.000 0.975 248 Q CA 1.321 57.186 55.803 0.103 0.000 0.836 248 Q CB -0.145 28.676 28.738 0.139 0.000 0.896 248 Q HN 0.597 nan 8.270 nan 0.000 0.428 249 E N 0.625 120.795 120.200 -0.051 0.000 2.085 249 E HA -0.229 4.114 4.350 -0.012 0.000 0.194 249 E C 1.977 178.495 176.600 -0.135 0.000 0.994 249 E CA 1.061 57.406 56.400 -0.091 0.000 0.801 249 E CB -0.175 29.448 29.700 -0.129 0.000 0.743 249 E HN 0.355 nan 8.360 nan 0.000 0.453 250 A N 1.103 123.777 122.820 -0.244 0.000 1.902 250 A HA -0.171 4.142 4.320 -0.012 0.000 0.217 250 A C 2.173 179.727 177.584 -0.050 0.000 1.181 250 A CA 1.149 53.061 52.037 -0.209 0.000 0.623 250 A CB -0.540 18.280 19.000 -0.301 0.000 0.818 250 A HN 0.148 nan 8.150 nan 0.000 0.443 251 I N -0.871 119.710 120.570 0.019 0.000 2.394 251 I HA -0.182 3.981 4.170 -0.012 0.000 0.251 251 I C 2.368 178.589 176.117 0.173 0.000 1.136 251 I CA 0.786 62.207 61.300 0.201 0.000 1.425 251 I CB -0.178 37.936 38.000 0.190 0.000 1.079 251 I HN 0.378 nan 8.210 nan 0.000 0.425 252 L N 1.054 122.325 121.223 0.080 0.000 2.017 252 L HA -0.187 4.146 4.340 -0.012 0.000 0.208 252 L C 2.351 179.240 176.870 0.033 0.000 1.073 252 L CA 1.944 56.824 54.840 0.066 0.000 0.745 252 L CB -0.583 41.498 42.059 0.037 0.000 0.894 252 L HN 0.060 nan 8.230 nan 0.000 0.432 253 K N -0.987 119.406 120.400 -0.011 0.000 2.103 253 K HA -0.142 4.171 4.320 -0.012 0.000 0.204 253 K C 2.289 178.843 176.600 -0.077 0.000 1.052 253 K CA 1.302 57.569 56.287 -0.034 0.000 0.945 253 K CB -0.072 32.402 32.500 -0.042 0.000 0.722 253 K HN 0.285 nan 8.250 nan 0.000 0.443 254 R N -0.223 120.184 120.500 -0.155 0.000 2.080 254 R HA -0.058 4.275 4.340 -0.012 0.000 0.222 254 R C 0.962 177.001 176.300 -0.436 0.000 1.107 254 R CA 1.214 57.090 56.100 -0.373 0.000 0.980 254 R CB 0.207 30.126 30.300 -0.634 0.000 0.879 254 R HN 0.158 nan 8.270 nan 0.000 0.439 255 Y N -0.466 119.887 120.300 0.088 0.000 2.500 255 Y HA 0.291 4.834 4.550 -0.012 0.000 0.246 255 Y C -0.180 175.773 175.900 0.088 0.000 1.146 255 Y CA -0.552 57.616 58.100 0.114 0.000 1.230 255 Y CB 0.786 39.355 38.460 0.182 0.000 1.214 255 Y HN -0.002 nan 8.280 nan 0.000 0.526 256 Q N -0.576 119.322 119.800 0.162 0.000 2.494 256 Q HA -0.132 4.201 4.340 -0.012 0.000 0.272 256 Q C -0.990 175.088 176.000 0.129 0.000 1.145 256 Q CA 0.561 56.433 55.803 0.115 0.000 0.943 256 Q CB -2.187 26.606 28.738 0.091 0.000 1.338 256 Q HN 0.199 nan 8.270 nan 0.000 0.492 257 V N 1.210 121.222 119.914 0.163 0.000 2.370 257 V HA 0.494 4.607 4.120 -0.012 0.000 0.283 257 V C 0.921 177.079 176.094 0.106 0.000 1.023 257 V CA -0.070 62.308 62.300 0.130 0.000 0.857 257 V CB 1.591 33.497 31.823 0.139 0.000 0.985 257 V HN 0.405 nan 8.190 nan 0.000 0.443 258 T N 2.179 116.781 114.554 0.080 0.000 2.813 258 T HA 0.289 4.632 4.350 -0.012 0.000 0.297 258 T C 1.511 176.254 174.700 0.072 0.000 1.036 258 T CA 0.152 62.293 62.100 0.067 0.000 1.044 258 T CB 1.406 70.304 68.868 0.051 0.000 0.993 258 T HN 0.738 nan 8.240 nan 0.000 0.535 259 G N 0.839 109.680 108.800 0.068 0.000 2.443 259 G HA2 -0.162 3.791 3.960 -0.012 0.000 0.219 259 G HA3 -0.162 3.791 3.960 -0.012 0.000 0.219 259 G C 1.121 176.054 174.900 0.056 0.000 1.131 259 G CA 0.733 45.877 45.100 0.075 0.000 0.775 259 G HN 0.935 nan 8.290 nan 0.000 0.547 260 D N 0.244 120.669 120.400 0.042 0.000 2.378 260 D HA -0.048 4.585 4.640 -0.012 0.000 0.227 260 D C 1.806 178.125 176.300 0.031 0.000 1.012 260 D CA 0.178 54.196 54.000 0.030 0.000 0.905 260 D CB -0.302 40.513 40.800 0.024 0.000 0.895 260 D HN 0.331 nan 8.370 nan 0.000 0.532 261 R N -0.330 120.195 120.500 0.043 0.000 2.507 261 R HA 0.391 4.724 4.340 -0.012 0.000 0.298 261 R C -0.123 176.205 176.300 0.048 0.000 0.999 261 R CA -0.228 55.897 56.100 0.042 0.000 1.082 261 R CB 0.677 31.004 30.300 0.046 0.000 1.246 261 R HN 0.132 nan 8.270 nan 0.000 0.553 262 L N 0.456 121.711 121.223 0.054 0.000 2.354 262 L HA 0.517 4.850 4.340 -0.012 0.000 0.269 262 L C -0.253 176.640 176.870 0.037 0.000 1.005 262 L CA -1.017 53.863 54.840 0.066 0.000 0.819 262 L CB 2.294 44.425 42.059 0.120 0.000 1.311 262 L HN -0.058 nan 8.230 nan 0.000 0.423 263 R N 2.132 122.658 120.500 0.042 0.000 2.310 263 R HA 0.622 4.955 4.340 -0.012 0.000 0.324 263 R C -1.773 174.577 176.300 0.084 0.000 0.955 263 R CA -0.425 55.706 56.100 0.051 0.000 0.830 263 R CB 1.442 31.761 30.300 0.032 0.000 1.154 263 R HN 0.443 nan 8.270 nan 0.000 0.458 264 V N 6.843 126.741 119.914 -0.028 0.000 2.376 264 V HA 0.436 4.549 4.120 -0.012 0.000 0.287 264 V C -1.195 174.803 176.094 -0.161 0.000 1.015 264 V CA -0.670 61.425 62.300 -0.343 0.000 0.834 264 V CB 0.815 32.288 31.823 -0.583 0.000 1.001 264 V HN 0.774 nan 8.190 nan 0.000 0.428 265 Y N 3.701 123.827 120.300 -0.290 0.000 2.638 265 Y HA 0.883 5.426 4.550 -0.012 0.000 0.335 265 Y C -1.597 174.226 175.900 -0.128 0.000 1.155 265 Y CA -1.734 56.264 58.100 -0.171 0.000 1.046 265 Y CB 1.342 39.729 38.460 -0.122 0.000 1.303 265 Y HN 0.350 nan 8.280 nan 0.000 0.460 266 L N 1.877 123.131 121.223 0.053 0.000 2.322 266 L HA 0.548 4.881 4.340 -0.012 0.000 0.269 266 L C -0.543 176.441 176.870 0.189 0.000 1.012 266 L CA -0.670 54.139 54.840 -0.052 0.000 0.815 266 L CB 1.625 43.580 42.059 -0.173 0.000 1.295 266 L HN 0.789 nan 8.230 nan 0.000 0.438 267 H N 0.105 119.244 119.070 0.115 0.000 2.463 267 H HA 0.428 4.977 4.556 -0.012 0.000 0.332 267 H C -1.588 173.782 175.328 0.069 0.000 1.127 267 H CA -0.451 55.676 56.048 0.131 0.000 1.238 267 H CB 1.535 31.342 29.762 0.075 0.000 1.478 267 H HN 0.472 nan 8.280 nan 0.000 0.499 268 Y N 3.141 123.520 120.300 0.132 0.000 2.332 268 Y HA 0.256 4.798 4.550 -0.014 0.000 0.325 268 Y C -1.425 174.442 175.900 -0.055 0.000 1.054 268 Y CA -0.786 57.273 58.100 -0.069 0.000 1.119 268 Y CB 0.787 39.134 38.460 -0.188 0.000 1.168 268 Y HN 0.487 nan 8.280 nan 0.000 0.439 269 L N 8.240 129.080 121.223 -0.638 0.000 2.417 269 L HA 0.385 4.718 4.340 -0.012 0.000 0.268 269 L C -2.008 174.639 176.870 -0.371 0.000 1.158 269 L CA -1.784 52.560 54.840 -0.826 0.000 0.819 269 L CB 0.637 42.245 42.059 -0.753 0.000 1.112 269 L HN 0.482 nan 8.230 nan 0.000 0.458 270 P HA 0.146 nan 4.420 nan 0.000 0.279 270 P C -0.161 176.981 177.300 -0.264 0.000 1.252 270 P CA -0.502 62.461 63.100 -0.230 0.000 0.811 270 P CB 1.299 32.781 31.700 -0.363 0.000 1.035 271 S N 0.093 115.795 115.700 0.003 0.000 2.481 271 S HA 0.016 4.479 4.470 -0.012 0.000 0.231 271 S C 0.397 175.099 174.600 0.171 0.000 0.996 271 S CA 0.916 59.172 58.200 0.094 0.000 0.942 271 S CB -0.782 62.565 63.200 0.245 0.000 0.768 271 S HN 0.647 nan 8.310 nan 0.000 0.520 272 Y N -2.894 117.391 120.300 -0.025 0.000 2.571 272 Y HA 0.604 5.146 4.550 -0.014 0.000 0.341 272 Y C -1.345 174.464 175.900 -0.151 0.000 1.076 272 Y CA -1.903 56.182 58.100 -0.024 0.000 1.029 272 Y CB 0.395 38.941 38.460 0.142 0.000 1.308 272 Y HN -0.109 nan 8.280 nan 0.000 0.461 273 Y N 2.028 122.488 120.300 0.267 0.000 2.832 273 Y HA 0.344 4.894 4.550 -0.001 0.000 0.372 273 Y C -0.340 175.692 175.900 0.221 0.000 1.238 273 Y CA -0.140 58.061 58.100 0.169 0.000 1.713 273 Y CB -0.217 38.320 38.460 0.129 0.000 1.809 273 Y HN 0.798 nan 8.280 nan 0.000 0.472 274 H N 0.156 119.334 119.070 0.179 0.000 3.017 274 H HA 0.322 4.871 4.556 -0.013 0.000 0.340 274 H C -1.200 174.204 175.328 0.127 0.000 1.014 274 H CA -1.199 54.953 56.048 0.173 0.000 1.341 274 H CB 0.955 30.836 29.762 0.198 0.000 1.739 274 H HN 0.322 nan 8.280 nan 0.000 0.506 275 L N 6.784 127.973 121.223 -0.058 0.000 2.640 275 L HA 0.055 4.388 4.340 -0.012 0.000 0.280 275 L C -0.474 176.450 176.870 0.090 0.000 1.229 275 L CA 1.056 55.841 54.840 -0.091 0.000 0.919 275 L CB -0.276 41.665 42.059 -0.196 0.000 1.168 275 L HN 0.774 nan 8.230 nan 0.000 0.496 276 H N 2.896 121.874 119.070 -0.153 0.000 3.016 276 H HA 0.679 5.227 4.556 -0.013 0.000 0.362 276 H C -1.552 173.595 175.328 -0.303 0.000 1.233 276 H CA -1.151 54.805 56.048 -0.154 0.000 1.124 276 H CB 1.011 30.694 29.762 -0.131 0.000 1.850 276 H HN 0.319 nan 8.280 nan 0.000 0.549 277 V N 2.448 122.213 119.914 -0.248 0.000 2.588 277 V HA 0.211 4.324 4.120 -0.012 0.000 0.304 277 V C -0.247 175.609 176.094 -0.397 0.000 1.042 277 V CA -0.746 61.329 62.300 -0.375 0.000 0.877 277 V CB 1.631 33.304 31.823 -0.250 0.000 0.996 277 V HN 0.760 nan 8.190 nan 0.000 0.425 278 H N 4.252 123.068 119.070 -0.424 0.000 2.527 278 H HA 0.426 4.974 4.556 -0.012 0.000 0.321 278 H C -1.274 173.792 175.328 -0.436 0.000 1.087 278 H CA -0.141 55.686 56.048 -0.369 0.000 1.337 278 H CB 1.198 30.392 29.762 -0.947 0.000 1.440 278 H HN 0.454 nan 8.280 nan 0.000 0.490 279 F N 1.908 121.871 119.950 0.021 0.000 2.382 279 F HA 0.189 4.709 4.527 -0.012 0.000 0.361 279 F C 0.510 176.347 175.800 0.062 0.000 1.109 279 F CA -0.609 57.405 58.000 0.023 0.000 1.031 279 F CB 1.551 40.578 39.000 0.046 0.000 1.234 279 F HN 0.376 nan 8.300 nan 0.000 0.445 280 T N 0.059 114.686 114.554 0.122 0.000 2.908 280 T HA 0.826 5.169 4.350 -0.012 0.000 0.290 280 T C -0.109 174.629 174.700 0.064 0.000 1.034 280 T CA -1.121 61.014 62.100 0.058 0.000 1.010 280 T CB 1.773 70.596 68.868 -0.075 0.000 1.068 280 T HN 0.685 nan 8.240 nan 0.000 0.481 281 A N 2.186 125.037 122.820 0.052 0.000 2.565 281 A HA 0.304 4.617 4.320 -0.012 0.000 0.237 281 A C 1.400 179.027 177.584 0.071 0.000 1.053 281 A CA -0.471 51.595 52.037 0.048 0.000 0.755 281 A CB -0.364 18.652 19.000 0.027 0.000 0.980 281 A HN 1.073 nan 8.150 nan 0.000 0.506 282 L N 3.539 124.789 121.223 0.044 0.000 2.083 282 L HA -0.017 4.316 4.340 -0.012 0.000 0.209 282 L C 2.194 179.082 176.870 0.029 0.000 1.083 282 L CA 2.722 57.575 54.840 0.022 0.000 0.752 282 L CB -0.788 41.280 42.059 0.015 0.000 0.899 282 L HN 0.762 nan 8.230 nan 0.000 0.433 283 G N -1.503 107.330 108.800 0.054 0.000 2.679 283 G HA2 -0.187 3.766 3.960 -0.012 0.000 0.212 283 G HA3 -0.187 3.766 3.960 -0.012 0.000 0.212 283 G C 0.341 175.324 174.900 0.137 0.000 1.137 283 G CA -0.102 45.039 45.100 0.069 0.000 0.787 283 G HN 0.285 nan 8.290 nan 0.000 0.534 284 F N 2.088 122.005 119.950 -0.055 0.000 2.404 284 F HA 0.400 4.920 4.527 -0.011 0.000 0.358 284 F C 0.250 176.005 175.800 -0.074 0.000 1.120 284 F CA -2.449 55.512 58.000 -0.064 0.000 1.144 284 F CB 0.582 39.522 39.000 -0.099 0.000 1.133 284 F HN 0.043 nan 8.300 nan 0.000 0.495 285 E N 5.810 125.980 120.200 -0.051 0.000 1.999 285 E HA 0.292 4.635 4.350 -0.012 0.000 0.296 285 E C 0.272 176.525 176.600 -0.580 0.000 1.187 285 E CA -0.354 55.895 56.400 -0.252 0.000 1.229 285 E CB 0.037 29.679 29.700 -0.096 0.000 1.131 285 E HN 0.668 nan 8.360 nan 0.000 0.478 286 A N 3.638 125.874 122.820 -0.974 0.000 2.386 286 A HA 0.212 4.525 4.320 -0.012 0.000 0.246 286 A C -2.089 175.183 177.584 -0.520 0.000 1.089 286 A CA -1.191 50.116 52.037 -1.217 0.000 0.790 286 A CB -0.116 18.224 19.000 -1.099 0.000 1.042 286 A HN 0.221 nan 8.150 nan 0.000 0.497 287 P HA 0.197 nan 4.420 nan 0.000 0.261 287 P C 0.777 178.075 177.300 -0.003 0.000 1.183 287 P CA 2.068 65.105 63.100 -0.104 0.000 0.761 287 P CB 0.233 31.953 31.700 0.033 0.000 0.785 288 G N 3.149 111.911 108.800 -0.064 0.000 2.273 288 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.280 288 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.280 288 G C 0.771 175.645 174.900 -0.044 0.000 1.047 288 G CA 0.493 45.554 45.100 -0.065 0.000 0.869 288 G HN 0.599 nan 8.290 nan 0.000 0.502 289 S N -1.086 114.467 115.700 -0.246 0.000 2.575 289 S HA 0.487 4.950 4.470 -0.012 0.000 0.215 289 S C 1.477 175.858 174.600 -0.365 0.000 0.966 289 S CA 0.646 58.525 58.200 -0.535 0.000 0.911 289 S CB 0.649 63.492 63.200 -0.594 0.000 0.780 289 S HN 1.557 nan 8.310 nan 0.000 0.514 290 G N 0.860 109.527 108.800 -0.220 0.000 2.614 290 G HA2 0.324 4.277 3.960 -0.012 0.000 0.239 290 G HA3 0.324 4.277 3.960 -0.012 0.000 0.239 290 G C 0.859 175.668 174.900 -0.151 0.000 1.240 290 G CA -0.141 44.864 45.100 -0.160 0.000 0.842 290 G HN 0.268 nan 8.290 nan 0.000 0.584 291 V N 0.763 120.597 119.914 -0.132 0.000 2.568 291 V HA -0.113 4.000 4.120 -0.012 0.000 0.253 291 V C 2.544 178.580 176.094 -0.097 0.000 1.072 291 V CA 2.529 64.749 62.300 -0.134 0.000 1.084 291 V CB -0.345 31.413 31.823 -0.107 0.000 0.676 291 V HN 0.883 nan 8.190 nan 0.000 0.469 292 E N -0.098 120.076 120.200 -0.042 0.000 2.511 292 E HA -0.178 4.165 4.350 -0.012 0.000 0.196 292 E C 1.958 178.619 176.600 0.103 0.000 1.066 292 E CA 0.788 57.204 56.400 0.028 0.000 0.871 292 E CB 0.012 29.725 29.700 0.022 0.000 0.863 292 E HN 0.660 nan 8.360 nan 0.000 0.520 293 R N -0.168 120.371 120.500 0.065 0.000 2.551 293 R HA 0.299 4.632 4.340 -0.012 0.000 0.202 293 R C 0.089 176.548 176.300 0.265 0.000 0.861 293 R CA 0.644 56.836 56.100 0.154 0.000 1.018 293 R CB 0.814 31.130 30.300 0.027 0.000 1.435 293 R HN 0.082 nan 8.270 nan 0.000 0.659 294 A N 1.327 124.195 122.820 0.079 0.000 2.310 294 A HA 0.429 4.742 4.320 -0.012 0.000 0.299 294 A C -1.162 176.391 177.584 -0.052 0.000 1.147 294 A CA -0.179 51.907 52.037 0.081 0.000 0.818 294 A CB 0.316 19.100 19.000 -0.359 0.000 1.096 294 A HN 0.389 nan 8.150 nan 0.000 0.495 295 H N 2.686 121.813 119.070 0.094 0.000 2.823 295 H HA 0.273 4.822 4.556 -0.011 0.000 0.332 295 H C -0.875 174.479 175.328 0.042 0.000 0.980 295 H CA -0.473 55.608 56.048 0.055 0.000 1.286 295 H CB 1.263 31.058 29.762 0.055 0.000 1.541 295 H HN 0.554 nan 8.280 nan 0.000 0.521 296 L N 3.830 125.096 121.223 0.072 0.000 2.455 296 L HA -0.117 4.216 4.340 -0.012 0.000 0.272 296 L C 1.748 178.622 176.870 0.007 0.000 1.174 296 L CA -0.172 54.690 54.840 0.035 0.000 0.869 296 L CB 0.607 42.658 42.059 -0.013 0.000 1.130 296 L HN 0.481 nan 8.230 nan 0.000 0.474 297 L N 4.568 125.759 121.223 -0.053 0.000 2.042 297 L HA -0.204 4.129 4.340 -0.012 0.000 0.210 297 L C 2.452 179.283 176.870 -0.065 0.000 1.076 297 L CA 2.337 57.119 54.840 -0.097 0.000 0.749 297 L CB -0.591 41.356 42.059 -0.185 0.000 0.893 297 L HN 0.789 nan 8.230 nan 0.000 0.432 298 A N -1.218 121.569 122.820 -0.055 0.000 1.933 298 A HA -0.288 4.025 4.320 -0.012 0.000 0.218 298 A C 2.336 179.906 177.584 -0.023 0.000 1.175 298 A CA 1.880 53.896 52.037 -0.035 0.000 0.628 298 A CB -0.640 18.343 19.000 -0.030 0.000 0.814 298 A HN 0.674 nan 8.150 nan 0.000 0.444 299 Q N -0.506 119.284 119.800 -0.016 0.000 2.187 299 Q HA -0.058 4.275 4.340 -0.012 0.000 0.199 299 Q C 1.897 177.901 176.000 0.007 0.000 0.957 299 Q CA 1.286 57.085 55.803 -0.008 0.000 0.857 299 Q CB -0.121 28.616 28.738 -0.002 0.000 0.929 299 Q HN 0.402 nan 8.270 nan 0.000 0.453 300 V N 1.029 120.961 119.914 0.031 0.000 2.287 300 V HA -0.319 3.794 4.120 -0.012 0.000 0.248 300 V C 2.224 178.339 176.094 0.036 0.000 1.053 300 V CA 1.865 64.203 62.300 0.063 0.000 1.027 300 V CB -0.493 31.291 31.823 -0.065 0.000 0.646 300 V HN 0.410 nan 8.190 nan 0.000 0.447 301 I N -0.187 120.378 120.570 -0.008 0.000 2.127 301 I HA -0.300 3.863 4.170 -0.012 0.000 0.241 301 I C 2.556 178.669 176.117 -0.006 0.000 1.075 301 I CA 1.942 63.239 61.300 -0.004 0.000 1.334 301 I CB -0.436 37.556 38.000 -0.014 0.000 1.040 301 I HN 0.382 nan 8.210 nan 0.000 0.405 302 E N 0.475 120.663 120.200 -0.020 0.000 2.150 302 E HA -0.192 4.151 4.350 -0.012 0.000 0.193 302 E C 1.873 178.435 176.600 -0.065 0.000 0.985 302 E CA 0.836 57.218 56.400 -0.031 0.000 0.814 302 E CB -0.112 29.571 29.700 -0.028 0.000 0.752 302 E HN 0.445 nan 8.360 nan 0.000 0.466 303 N N 0.797 119.425 118.700 -0.121 0.000 2.120 303 N HA -0.141 4.592 4.740 -0.012 0.000 0.188 303 N C 1.853 177.238 175.510 -0.207 0.000 1.024 303 N CA 0.926 53.789 53.050 -0.312 0.000 0.852 303 N CB -0.228 37.839 38.487 -0.700 0.000 1.003 303 N HN 0.163 nan 8.380 nan 0.000 0.424 304 L N 1.187 122.379 121.223 -0.052 0.000 2.093 304 L HA -0.109 4.224 4.340 -0.012 0.000 0.208 304 L C 2.077 178.958 176.870 0.018 0.000 1.085 304 L CA 1.040 55.901 54.840 0.035 0.000 0.755 304 L CB -0.295 41.818 42.059 0.090 0.000 0.904 304 L HN 0.197 nan 8.230 nan 0.000 0.435 305 E N -0.823 119.378 120.200 0.001 0.000 2.110 305 E HA -0.218 4.125 4.350 -0.012 0.000 0.193 305 E C 2.266 178.866 176.600 -0.001 0.000 0.988 305 E CA 1.532 57.933 56.400 0.002 0.000 0.804 305 E CB -0.132 29.567 29.700 -0.002 0.000 0.745 305 E HN 0.537 nan 8.360 nan 0.000 0.458 306 C N 0.523 119.815 119.300 -0.013 0.000 2.485 306 C HA 0.014 4.467 4.460 -0.012 0.000 0.278 306 C C 0.839 175.835 174.990 0.008 0.000 1.356 306 C CA -0.053 58.962 59.018 -0.006 0.000 1.747 306 C CB -0.227 27.504 27.740 -0.015 0.000 2.001 306 C HN 0.313 nan 8.230 nan 0.000 0.501 307 D N -1.068 119.342 120.400 0.017 0.000 2.375 307 D HA 0.250 4.883 4.640 -0.012 0.000 0.241 307 D C -2.100 174.231 176.300 0.051 0.000 1.361 307 D CA -1.488 52.536 54.000 0.040 0.000 0.995 307 D CB 1.213 42.060 40.800 0.079 0.000 1.312 307 D HN -0.117 nan 8.370 nan 0.000 0.576 308 P HA -0.100 nan 4.420 nan 0.000 0.217 308 P C 0.493 177.836 177.300 0.072 0.000 1.148 308 P CA 1.145 64.276 63.100 0.052 0.000 0.828 308 P CB 0.289 32.010 31.700 0.035 0.000 0.783 309 K N -2.227 118.207 120.400 0.056 0.000 2.397 309 K HA 0.038 4.351 4.320 -0.012 0.000 0.202 309 K C 1.461 178.078 176.600 0.029 0.000 1.022 309 K CA -0.083 56.233 56.287 0.049 0.000 1.141 309 K CB -0.400 32.115 32.500 0.024 0.000 0.857 309 K HN 0.224 nan 8.250 nan 0.000 0.514 310 H N 0.106 119.115 119.070 -0.103 0.000 2.289 310 H HA -0.222 4.327 4.556 -0.012 0.000 0.294 310 H C 1.099 176.210 175.328 -0.361 0.000 1.095 310 H CA 2.122 58.008 56.048 -0.271 0.000 1.256 310 H CB 0.035 29.546 29.762 -0.419 0.000 1.359 310 H HN 0.223 nan 8.280 nan 0.000 0.487 311 Y N -0.386 119.980 120.300 0.110 0.000 2.561 311 Y HA -0.023 4.519 4.550 -0.013 0.000 0.291 311 Y C 2.117 177.955 175.900 -0.104 0.000 1.141 311 Y CA 0.552 58.640 58.100 -0.021 0.000 1.303 311 Y CB 0.249 38.674 38.460 -0.059 0.000 1.015 311 Y HN 0.342 nan 8.280 nan 0.000 0.547 312 Q N -0.876 118.944 119.800 0.035 0.000 2.339 312 Q HA -0.011 4.322 4.340 -0.012 0.000 0.205 312 Q C 1.782 177.779 176.000 -0.005 0.000 0.925 312 Q CA 0.839 56.661 55.803 0.032 0.000 0.898 312 Q CB 0.228 29.005 28.738 0.065 0.000 1.013 312 Q HN 0.475 nan 8.270 nan 0.000 0.504 313 Q N -0.806 118.951 119.800 -0.072 0.000 2.394 313 Q HA 0.147 4.480 4.340 -0.012 0.000 0.218 313 Q C 0.124 176.040 176.000 -0.141 0.000 0.907 313 Q CA 0.022 55.775 55.803 -0.084 0.000 0.919 313 Q CB 0.709 29.395 28.738 -0.086 0.000 1.051 313 Q HN 0.050 nan 8.270 nan 0.000 0.538 314 R N 1.169 121.503 120.500 -0.276 0.000 2.615 314 R HA 0.229 4.562 4.340 -0.012 0.000 0.270 314 R C -0.213 175.985 176.300 -0.170 0.000 1.081 314 R CA 0.178 56.086 56.100 -0.319 0.000 1.154 314 R CB 0.364 30.258 30.300 -0.676 0.000 1.063 314 R HN -0.032 nan 8.270 nan 0.000 0.519 315 T N 3.076 117.565 114.554 -0.109 0.000 2.780 315 T HA 0.372 4.715 4.350 -0.012 0.000 0.294 315 T C 0.318 175.030 174.700 0.020 0.000 0.949 315 T CA -0.329 61.759 62.100 -0.020 0.000 1.074 315 T CB 0.396 69.256 68.868 -0.014 0.000 0.910 315 T HN 0.167 nan 8.240 nan 0.000 0.501 316 L N 3.143 124.430 121.223 0.107 0.000 2.329 316 L HA 0.498 4.831 4.340 -0.012 0.000 0.279 316 L C 0.360 177.420 176.870 0.316 0.000 1.014 316 L CA -0.835 54.140 54.840 0.224 0.000 0.814 316 L CB 1.812 43.963 42.059 0.154 0.000 1.257 316 L HN 0.552 nan 8.230 nan 0.000 0.424 317 T N 3.294 118.030 114.554 0.303 0.000 2.771 317 T HA 0.704 5.047 4.350 -0.012 0.000 0.281 317 T C -0.651 174.233 174.700 0.306 0.000 0.982 317 T CA -0.302 61.893 62.100 0.159 0.000 0.978 317 T CB 0.803 69.714 68.868 0.073 0.000 0.930 317 T HN 0.410 nan 8.240 nan 0.000 0.447 318 F N 0.155 120.185 119.950 0.133 0.000 2.745 318 F HA 0.894 5.412 4.527 -0.014 0.000 0.316 318 F C -1.024 174.796 175.800 0.034 0.000 1.155 318 F CA -1.881 56.176 58.000 0.095 0.000 0.937 318 F CB 0.746 39.804 39.000 0.097 0.000 1.361 318 F HN 0.601 nan 8.300 nan 0.000 0.472 319 A N 1.672 124.644 122.820 0.253 0.000 2.340 319 A HA 0.902 5.215 4.320 -0.012 0.000 0.331 319 A C -1.444 176.251 177.584 0.185 0.000 1.140 319 A CA -0.818 51.283 52.037 0.108 0.000 0.801 319 A CB 1.196 20.229 19.000 0.055 0.000 1.234 319 A HN 0.818 nan 8.150 nan 0.000 0.469 320 L N 1.331 122.610 121.223 0.094 0.000 2.409 320 L HA 0.503 4.836 4.340 -0.012 0.000 0.262 320 L C 0.083 176.971 176.870 0.030 0.000 0.992 320 L CA -0.864 54.030 54.840 0.091 0.000 0.817 320 L CB 2.241 44.362 42.059 0.103 0.000 1.350 320 L HN 0.843 nan 8.230 nan 0.000 0.411 321 R N -0.154 120.359 120.500 0.022 0.000 2.679 321 R HA 0.070 4.403 4.340 -0.012 0.000 0.268 321 R C 1.111 177.410 176.300 -0.002 0.000 1.044 321 R CA 0.375 56.478 56.100 0.004 0.000 1.105 321 R CB 0.466 30.766 30.300 0.001 0.000 0.989 321 R HN 0.755 nan 8.270 nan 0.000 0.447 322 T N -2.290 112.259 114.554 -0.009 0.000 3.007 322 T HA -0.134 4.209 4.350 -0.012 0.000 0.270 322 T C 0.915 175.609 174.700 -0.010 0.000 1.107 322 T CA 1.240 63.333 62.100 -0.012 0.000 1.118 322 T CB -0.182 68.678 68.868 -0.012 0.000 0.889 322 T HN 0.724 nan 8.240 nan 0.000 0.506 323 D N 0.333 120.729 120.400 -0.006 0.000 2.358 323 D HA 0.093 4.726 4.640 -0.012 0.000 0.224 323 D C -0.106 176.195 176.300 0.003 0.000 1.123 323 D CA -0.545 53.454 54.000 -0.003 0.000 0.833 323 D CB -0.352 40.447 40.800 -0.002 0.000 0.946 323 D HN 0.273 nan 8.370 nan 0.000 0.505 324 D N 1.072 121.471 120.400 -0.002 0.000 2.295 324 D HA 0.133 4.766 4.640 -0.012 0.000 0.248 324 D C -1.566 174.709 176.300 -0.042 0.000 1.154 324 D CA -2.158 51.841 54.000 -0.001 0.000 0.857 324 D CB 2.083 42.886 40.800 0.005 0.000 1.117 324 D HN -0.149 nan 8.370 nan 0.000 0.468 325 P HA -0.153 nan 4.420 nan 0.000 0.217 325 P C 1.508 178.644 177.300 -0.273 0.000 1.148 325 P CA 0.414 63.470 63.100 -0.074 0.000 0.828 325 P CB 0.235 31.987 31.700 0.086 0.000 0.783 326 L N -0.886 120.026 121.223 -0.518 0.000 2.083 326 L HA -0.111 4.222 4.340 -0.012 0.000 0.209 326 L C 2.074 178.811 176.870 -0.221 0.000 1.083 326 L CA 1.584 56.067 54.840 -0.595 0.000 0.752 326 L CB -1.494 40.206 42.059 -0.598 0.000 0.899 326 L HN -0.123 nan 8.230 nan 0.000 0.433 327 L N -0.703 120.446 121.223 -0.123 0.000 2.012 327 L HA -0.246 4.087 4.340 -0.012 0.000 0.210 327 L C 2.520 179.352 176.870 -0.064 0.000 1.073 327 L CA 2.105 56.908 54.840 -0.063 0.000 0.748 327 L CB -0.970 41.065 42.059 -0.039 0.000 0.891 327 L HN 0.338 nan 8.230 nan 0.000 0.431 328 Q N -0.613 119.148 119.800 -0.066 0.000 2.119 328 Q HA -0.075 4.258 4.340 -0.012 0.000 0.201 328 Q C 2.380 178.353 176.000 -0.045 0.000 0.972 328 Q CA 1.636 57.412 55.803 -0.045 0.000 0.847 328 Q CB -0.754 27.964 28.738 -0.033 0.000 0.903 328 Q HN 0.707 nan 8.270 nan 0.000 0.433 329 L N -0.223 120.960 121.223 -0.067 0.000 2.017 329 L HA -0.169 4.164 4.340 -0.012 0.000 0.208 329 L C 2.467 179.317 176.870 -0.033 0.000 1.073 329 L CA 1.444 56.255 54.840 -0.049 0.000 0.745 329 L CB -0.609 41.406 42.059 -0.073 0.000 0.894 329 L HN 0.274 nan 8.230 nan 0.000 0.432 330 L N -0.810 120.390 121.223 -0.039 0.000 2.017 330 L HA -0.239 4.094 4.340 -0.012 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