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 1xtk_1_A DATA FIRST_RESID 46 DATA SEQUENCE GFRDFLLKPE LLRAIVDCGF EHPSEVQHEC IPQAILGMDV LCQAKSGMGK DATA SEQUENCE TAVFVLATLQ QLEPVTGQVS VLVMCHTREL AFQISKEYER FSKYMPNVKV DATA SEQUENCE AVFFGGLSIK KDEEVLKKNC PHIVVGTPGR ILALARNKSL NLKHIKHFIL DATA SEQUENCE DEADKMLEQL DMRRDVQEIF RMTPHEKQVM MFSATLSKEI RPVCRKFMQD DATA SEQUENCE PMEIFVDDET KLTLHGLQQY YVKLKDNEKN RKLFDLLDVL EFNQVVIFVK DATA SEQUENCE SVQRCIALAQ LLVEQNFPAI AIHRGMPQEE RLSRYQQFKD FQRRILVATN DATA SEQUENCE LFGRGMDIER VNIAFNYDMP EDSDTYLHRV ARAGRFGTKG LAITFVSDEN DATA SEQUENCE DAKILNDVQD RFEVNISELP DEIDISSYIE QT 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 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 4.134 3.960 0.290 0.000 0.244 46 G C 0.000 174.632 174.900 -0.446 0.000 0.946 46 G CA 0.000 44.944 45.100 -0.260 0.000 0.502 47 F N 2.243 121.989 119.950 -0.340 0.000 2.811 47 F HA 0.321 5.018 4.527 0.284 0.000 0.301 47 F C 2.381 178.014 175.800 -0.279 0.000 1.151 47 F CA 0.754 58.527 58.000 -0.378 0.000 1.412 47 F CB 0.152 39.115 39.000 -0.062 0.000 1.113 47 F HN 0.209 nan 8.300 nan 0.000 0.579 48 R N 0.912 121.367 120.500 -0.076 0.000 2.152 48 R HA -0.140 4.374 4.340 0.290 0.000 0.232 48 R C 1.177 177.424 176.300 -0.088 0.000 1.117 48 R CA 1.825 57.892 56.100 -0.056 0.000 0.981 48 R CB -0.344 29.920 30.300 -0.061 0.000 0.870 48 R HN 0.136 nan 8.270 nan 0.000 0.451 49 D N -0.322 119.946 120.400 -0.219 0.000 2.355 49 D HA -0.095 4.719 4.640 0.290 0.000 0.218 49 D C 0.999 177.265 176.300 -0.058 0.000 1.004 49 D CA 0.691 54.589 54.000 -0.170 0.000 0.880 49 D CB -0.022 40.638 40.800 -0.234 0.000 0.911 49 D HN 0.371 nan 8.370 nan 0.000 0.528 50 F N 0.389 120.331 119.950 -0.013 0.000 2.748 50 F HA 0.112 4.820 4.527 0.301 0.000 0.299 50 F C 0.787 176.586 175.800 -0.000 0.000 1.154 50 F CA -0.237 57.758 58.000 -0.010 0.000 1.446 50 F CB 0.090 39.086 39.000 -0.005 0.000 1.112 50 F HN -0.237 nan 8.300 nan 0.000 0.584 51 L N 1.495 122.813 121.223 0.158 0.000 3.664 51 L HA -0.243 4.271 4.340 0.290 0.000 0.560 51 L C -0.947 175.975 176.870 0.087 0.000 1.285 51 L CA -0.090 54.805 54.840 0.092 0.000 0.864 51 L CB -1.892 40.212 42.059 0.076 0.000 1.512 51 L HN 0.117 nan 8.230 nan 0.000 0.853 52 L N 0.613 121.889 121.223 0.087 0.000 2.325 52 L HA 0.474 4.988 4.340 0.290 0.000 0.278 52 L C 0.743 177.629 176.870 0.026 0.000 1.023 52 L CA -0.991 53.882 54.840 0.056 0.000 0.811 52 L CB 1.485 43.583 42.059 0.064 0.000 1.249 52 L HN 0.154 nan 8.230 nan 0.000 0.431 53 K N 2.167 122.575 120.400 0.015 0.000 2.586 53 K HA -0.101 4.393 4.320 0.290 0.000 0.280 53 K C -1.741 174.859 176.600 0.001 0.000 0.972 53 K CA -0.787 55.505 56.287 0.008 0.000 1.040 53 K CB 0.045 32.551 32.500 0.010 0.000 0.870 53 K HN 0.307 nan 8.250 nan 0.000 0.497 54 P HA -0.252 nan 4.420 nan 0.000 0.216 54 P C 0.850 178.131 177.300 -0.032 0.000 1.153 54 P CA 1.348 64.432 63.100 -0.026 0.000 0.858 54 P CB 0.135 31.815 31.700 -0.034 0.000 0.789 55 E N -0.138 120.060 120.200 -0.004 0.000 2.204 55 E HA -0.150 4.373 4.350 0.290 0.000 0.195 55 E C 2.057 178.714 176.600 0.095 0.000 0.990 55 E CA 1.071 57.498 56.400 0.045 0.000 0.821 55 E CB -1.394 28.363 29.700 0.097 0.000 0.750 55 E HN 0.329 nan 8.360 nan 0.000 0.477 56 L N -0.180 121.068 121.223 0.041 0.000 2.072 56 L HA -0.094 4.420 4.340 0.290 0.000 0.205 56 L C 2.486 179.333 176.870 -0.038 0.000 1.079 56 L CA 0.398 55.247 54.840 0.014 0.000 0.752 56 L CB -0.318 41.720 42.059 -0.034 0.000 0.906 56 L HN 0.089 nan 8.230 nan 0.000 0.436 57 L N -0.137 121.057 121.223 -0.048 0.000 2.083 57 L HA -0.183 4.331 4.340 0.290 0.000 0.209 57 L C 2.740 179.556 176.870 -0.091 0.000 1.083 57 L CA 1.588 56.377 54.840 -0.085 0.000 0.752 57 L CB -0.657 41.369 42.059 -0.054 0.000 0.899 57 L HN 0.151 nan 8.230 nan 0.000 0.433 58 R N -0.694 119.764 120.500 -0.070 0.000 2.073 58 R HA -0.158 4.356 4.340 0.290 0.000 0.234 58 R C 2.163 178.504 176.300 0.068 0.000 1.134 58 R CA 1.388 57.425 56.100 -0.105 0.000 0.952 58 R CB -0.243 29.839 30.300 -0.364 0.000 0.850 58 R HN 0.364 nan 8.270 nan 0.000 0.433 59 A N 0.907 123.874 122.820 0.244 0.000 1.972 59 A HA -0.101 4.392 4.320 0.290 0.000 0.219 59 A C 2.105 179.762 177.584 0.122 0.000 1.169 59 A CA 1.148 53.364 52.037 0.298 0.000 0.635 59 A CB -0.385 18.785 19.000 0.284 0.000 0.810 59 A HN 0.357 nan 8.150 nan 0.000 0.446 60 I N -0.582 119.963 120.570 -0.042 0.000 2.353 60 I HA -0.166 4.177 4.170 0.290 0.000 0.248 60 I C 2.196 178.070 176.117 -0.405 0.000 1.119 60 I CA 0.855 61.944 61.300 -0.352 0.000 1.417 60 I CB -0.226 37.347 38.000 -0.711 0.000 1.078 60 I HN 0.134 nan 8.210 nan 0.000 0.421 61 V N 0.795 120.578 119.914 -0.219 0.000 2.515 61 V HA -0.263 4.031 4.120 0.290 0.000 0.250 61 V C 1.735 177.788 176.094 -0.069 0.000 1.058 61 V CA 1.916 64.128 62.300 -0.147 0.000 1.064 61 V CB -0.694 31.075 31.823 -0.090 0.000 0.675 61 V HN 0.371 nan 8.190 nan 0.000 0.461 62 D N -0.879 119.516 120.400 -0.008 0.000 2.269 62 D HA -0.106 4.708 4.640 0.290 0.000 0.208 62 D C 1.832 178.154 176.300 0.036 0.000 0.963 62 D CA 1.035 55.062 54.000 0.045 0.000 0.864 62 D CB -0.266 40.611 40.800 0.128 0.000 0.936 62 D HN 0.424 nan 8.370 nan 0.000 0.505 63 C N -0.275 119.037 119.300 0.021 0.000 2.576 63 C HA 0.386 5.020 4.460 0.290 0.000 0.267 63 C C 1.646 176.795 174.990 0.265 0.000 1.364 63 C CA 0.383 59.478 59.018 0.129 0.000 1.723 63 C CB -1.131 26.758 27.740 0.247 0.000 1.778 63 C HN 0.540 nan 8.230 nan 0.000 0.572 64 G N 1.536 110.415 108.800 0.132 0.000 2.248 64 G HA2 -0.230 3.904 3.960 0.290 0.000 0.263 64 G HA3 -0.230 3.904 3.960 0.290 0.000 0.263 64 G C -0.230 174.871 174.900 0.336 0.000 1.082 64 G CA 0.266 45.474 45.100 0.180 0.000 0.863 64 G HN 1.007 nan 8.290 nan 0.000 0.495 65 F N -2.550 117.424 119.950 0.040 0.000 3.240 65 F HA 0.606 5.305 4.527 0.287 0.000 0.370 65 F C -0.085 175.846 175.800 0.218 0.000 1.271 65 F CA -1.331 56.737 58.000 0.114 0.000 1.224 65 F CB 0.535 39.606 39.000 0.119 0.000 1.624 65 F HN -0.011 nan 8.300 nan 0.000 0.658 66 E N 2.236 122.587 120.200 0.251 0.000 2.349 66 E HA 0.103 4.627 4.350 0.290 0.000 0.201 66 E C -0.608 176.158 176.600 0.276 0.000 1.087 66 E CA -0.066 56.487 56.400 0.256 0.000 1.128 66 E CB 0.079 29.843 29.700 0.106 0.000 1.188 66 E HN 0.490 nan 8.360 nan 0.000 0.445 67 H N 1.013 120.294 119.070 0.351 0.000 2.953 67 H HA 0.241 4.970 4.556 0.288 0.000 0.290 67 H C -2.549 172.854 175.328 0.125 0.000 1.113 67 H CA -2.078 54.064 56.048 0.157 0.000 1.454 67 H CB 1.336 31.180 29.762 0.138 0.000 1.525 67 H HN 0.059 nan 8.280 nan 0.000 0.505 68 P HA -0.015 nan 4.420 nan 0.000 0.269 68 P C 0.002 177.285 177.300 -0.028 0.000 1.209 68 P CA -0.082 62.764 63.100 -0.422 0.000 0.776 68 P CB 0.907 31.932 31.700 -1.125 0.000 0.876 69 S N 0.652 116.384 115.700 0.052 0.000 2.661 69 S HA 0.152 4.796 4.470 0.290 0.000 0.265 69 S C 1.218 175.914 174.600 0.160 0.000 1.225 69 S CA -0.233 58.040 58.200 0.121 0.000 0.986 69 S CB 0.664 63.925 63.200 0.102 0.000 1.008 69 S HN 0.408 nan 8.310 nan 0.000 0.565 70 E N -0.121 120.183 120.200 0.173 0.000 2.152 70 E HA -0.062 4.462 4.350 0.290 0.000 0.192 70 E C 1.718 178.410 176.600 0.153 0.000 0.983 70 E CA 1.022 57.539 56.400 0.196 0.000 0.818 70 E CB -0.599 29.182 29.700 0.136 0.000 0.758 70 E HN 0.493 nan 8.360 nan 0.000 0.467 71 V N 0.330 120.312 119.914 0.113 0.000 2.490 71 V HA -0.271 4.022 4.120 0.290 0.000 0.250 71 V C 1.760 177.900 176.094 0.076 0.000 1.061 71 V CA 2.156 64.516 62.300 0.100 0.000 1.064 71 V CB -0.215 31.672 31.823 0.108 0.000 0.670 71 V HN 0.356 nan 8.190 nan 0.000 0.461 72 Q N -1.465 118.359 119.800 0.040 0.000 2.096 72 Q HA -0.127 4.387 4.340 0.290 0.000 0.197 72 Q C 2.214 178.166 176.000 -0.081 0.000 0.964 72 Q CA 1.465 57.229 55.803 -0.065 0.000 0.838 72 Q CB -0.220 28.475 28.738 -0.071 0.000 0.906 72 Q HN 0.695 nan 8.270 nan 0.000 0.444 73 H N 0.787 119.938 119.070 0.135 0.000 2.421 73 H HA -0.061 4.669 4.556 0.290 0.000 0.298 73 H C 1.610 176.997 175.328 0.098 0.000 1.087 73 H CA 1.088 57.256 56.048 0.199 0.000 1.330 73 H CB 0.425 30.260 29.762 0.122 0.000 1.388 73 H HN 0.287 nan 8.280 nan 0.000 0.526 74 E N -0.738 119.560 120.200 0.164 0.000 2.385 74 E HA -0.006 4.518 4.350 0.290 0.000 0.194 74 E C 2.058 178.680 176.600 0.037 0.000 1.013 74 E CA 0.240 56.697 56.400 0.094 0.000 0.866 74 E CB 0.180 29.930 29.700 0.083 0.000 0.832 74 E HN 0.396 nan 8.360 nan 0.000 0.500 75 C N -0.097 119.207 119.300 0.006 0.000 2.478 75 C HA 0.287 4.921 4.460 0.290 0.000 0.397 75 C C 2.602 177.550 174.990 -0.069 0.000 1.360 75 C CA -0.431 58.582 59.018 -0.009 0.000 2.191 75 C CB -0.434 27.347 27.740 0.069 0.000 2.654 75 C HN 0.277 nan 8.230 nan 0.000 0.548 76 I N 2.324 122.762 120.570 -0.219 0.000 2.194 76 I HA -0.170 4.173 4.170 0.290 0.000 0.246 76 I C -0.686 175.279 176.117 -0.254 0.000 1.093 76 I CA 1.940 63.015 61.300 -0.376 0.000 1.355 76 I CB -1.586 35.832 38.000 -0.970 0.000 1.046 76 I HN 0.238 nan 8.210 nan 0.000 0.413 77 P HA -0.181 nan 4.420 nan 0.000 0.215 77 P C 1.497 178.792 177.300 -0.008 0.000 1.157 77 P CA 1.337 64.419 63.100 -0.030 0.000 0.868 77 P CB -0.029 31.704 31.700 0.054 0.000 0.788 78 Q N -0.893 118.905 119.800 -0.004 0.000 2.123 78 Q HA 0.001 4.515 4.340 0.290 0.000 0.199 78 Q C 2.239 178.251 176.000 0.019 0.000 0.966 78 Q CA 1.591 57.401 55.803 0.011 0.000 0.845 78 Q CB -1.471 27.272 28.738 0.008 0.000 0.907 78 Q HN 0.171 nan 8.270 nan 0.000 0.439 79 A N 1.508 124.335 122.820 0.012 0.000 1.908 79 A HA -0.156 4.338 4.320 0.290 0.000 0.218 79 A C 2.056 179.662 177.584 0.037 0.000 1.181 79 A CA 1.195 53.259 52.037 0.044 0.000 0.627 79 A CB -0.533 18.503 19.000 0.060 0.000 0.818 79 A HN 0.256 nan 8.150 nan 0.000 0.445 80 I N 0.054 120.622 120.570 -0.003 0.000 2.423 80 I HA -0.191 4.153 4.170 0.290 0.000 0.254 80 I C 1.935 178.073 176.117 0.034 0.000 1.151 80 I CA 1.227 62.527 61.300 -0.001 0.000 1.421 80 I CB -1.056 36.933 38.000 -0.018 0.000 1.079 80 I HN 0.320 nan 8.210 nan 0.000 0.431 81 L N 0.028 121.276 121.223 0.041 0.000 2.591 81 L HA 0.175 4.689 4.340 0.290 0.000 0.228 81 L C 1.523 178.436 176.870 0.072 0.000 1.133 81 L CA 0.612 55.484 54.840 0.052 0.000 0.880 81 L CB -0.453 41.631 42.059 0.042 0.000 1.033 81 L HN 0.455 nan 8.230 nan 0.000 0.450 82 G N 0.570 109.428 108.800 0.098 0.000 2.141 82 G HA2 -0.330 3.804 3.960 0.290 0.000 0.242 82 G HA3 -0.330 3.804 3.960 0.290 0.000 0.242 82 G C 0.167 175.126 174.900 0.098 0.000 0.982 82 G CA 0.207 45.385 45.100 0.131 0.000 0.662 82 G HN 0.289 nan 8.290 nan 0.000 0.527 83 M N 1.154 120.799 119.600 0.075 0.000 2.240 83 M HA 0.498 5.152 4.480 0.290 0.000 0.333 83 M C 0.047 176.383 176.300 0.060 0.000 1.110 83 M CA -0.135 55.198 55.300 0.055 0.000 1.173 83 M CB 0.355 32.977 32.600 0.036 0.000 1.458 83 M HN 0.101 nan 8.290 nan 0.000 0.458 84 D N 2.243 122.671 120.400 0.046 0.000 2.345 84 D HA 0.415 5.229 4.640 0.290 0.000 0.247 84 D C -1.165 175.136 176.300 0.001 0.000 1.108 84 D CA 0.224 54.251 54.000 0.044 0.000 0.894 84 D CB 0.949 41.775 40.800 0.043 0.000 1.203 84 D HN 0.320 nan 8.370 nan 0.000 0.430 85 V N 3.259 123.154 119.914 -0.032 0.000 2.760 85 V HA 0.317 4.611 4.120 0.290 0.000 0.309 85 V C -0.611 175.343 176.094 -0.234 0.000 1.077 85 V CA -0.847 61.374 62.300 -0.133 0.000 0.910 85 V CB 2.121 33.849 31.823 -0.158 0.000 1.008 85 V HN 0.394 nan 8.190 nan 0.000 0.424 86 L N 4.830 125.894 121.223 -0.265 0.000 2.324 86 L HA 0.590 5.104 4.340 0.290 0.000 0.274 86 L C -0.897 175.701 176.870 -0.454 0.000 1.012 86 L CA -0.200 54.453 54.840 -0.311 0.000 0.859 86 L CB 0.995 42.921 42.059 -0.221 0.000 1.224 86 L HN 0.845 nan 8.230 nan 0.000 0.429 87 C N 5.385 124.363 119.300 -0.536 0.000 2.301 87 C HA 0.358 4.992 4.460 0.290 0.000 0.323 87 C C -0.080 174.739 174.990 -0.285 0.000 1.265 87 C CA -0.444 58.291 59.018 -0.473 0.000 1.503 87 C CB 1.313 28.748 27.740 -0.508 0.000 2.195 87 C HN 0.828 nan 8.230 nan 0.000 0.477 88 Q N 4.368 123.997 119.800 -0.285 0.000 2.398 88 Q HA 0.580 5.094 4.340 0.290 0.000 0.251 88 Q C -0.062 175.979 176.000 0.069 0.000 0.999 88 Q CA 0.038 55.822 55.803 -0.031 0.000 0.874 88 Q CB 1.505 30.330 28.738 0.145 0.000 1.215 88 Q HN 0.993 nan 8.270 nan 0.000 0.470 89 A N 4.249 127.132 122.820 0.105 0.000 3.044 89 A HA 0.744 5.237 4.320 0.290 0.000 0.200 89 A C -0.921 176.729 177.584 0.110 0.000 1.557 89 A CA -0.187 51.921 52.037 0.119 0.000 1.647 89 A CB 0.807 19.892 19.000 0.141 0.000 1.580 89 A HN 0.461 nan 8.150 nan 0.000 0.503 90 K N -0.023 120.439 120.400 0.104 0.000 2.575 90 K HA 0.366 4.860 4.320 0.290 0.000 0.271 90 K C -0.500 176.143 176.600 0.071 0.000 1.013 90 K CA 0.586 56.920 56.287 0.079 0.000 0.939 90 K CB 1.128 33.666 32.500 0.062 0.000 1.328 90 K HN 0.964 nan 8.250 nan 0.000 0.450 91 S N 2.044 117.784 115.700 0.067 0.000 2.525 91 S HA 0.340 4.984 4.470 0.290 0.000 0.282 91 S C 1.049 175.669 174.600 0.034 0.000 1.324 91 S CA 0.691 58.924 58.200 0.054 0.000 1.025 91 S CB -0.127 63.102 63.200 0.049 0.000 0.820 91 S HN 1.606 nan 8.310 nan 0.000 0.514 92 G N 2.039 110.851 108.800 0.021 0.000 2.509 92 G HA2 -0.141 3.992 3.960 0.290 0.000 0.259 92 G HA3 -0.141 3.992 3.960 0.290 0.000 0.259 92 G C 0.414 175.320 174.900 0.010 0.000 1.169 92 G CA 0.534 45.642 45.100 0.013 0.000 0.953 92 G HN 1.981 nan 8.290 nan 0.000 0.563 93 M N 0.350 119.960 119.600 0.017 0.000 2.663 93 M HA -0.114 4.540 4.480 0.290 0.000 0.173 93 M C 1.772 178.084 176.300 0.020 0.000 0.612 93 M CA 2.658 57.973 55.300 0.026 0.000 0.517 93 M CB -1.246 31.382 32.600 0.046 0.000 1.888 93 M HN 2.903 nan 8.290 nan 0.000 0.602 94 G N -0.439 108.353 108.800 -0.014 0.000 2.221 94 G HA2 -0.380 3.754 3.960 0.290 0.000 0.265 94 G HA3 -0.380 3.754 3.960 0.290 0.000 0.265 94 G C 0.620 175.492 174.900 -0.047 0.000 1.041 94 G CA 0.763 45.854 45.100 -0.014 0.000 0.807 94 G HN 0.660 nan 8.290 nan 0.000 0.502 95 K N -0.272 120.090 120.400 -0.064 0.000 2.025 95 K HA -0.091 4.403 4.320 0.290 0.000 0.207 95 K C 2.916 179.292 176.600 -0.374 0.000 1.049 95 K CA 2.047 58.281 56.287 -0.088 0.000 0.933 95 K CB -0.299 32.211 32.500 0.016 0.000 0.714 95 K HN 0.569 nan 8.250 nan 0.000 0.438 96 T N -1.674 112.600 114.554 -0.467 0.000 2.962 96 T HA 0.032 4.556 4.350 0.290 0.000 0.270 96 T C 1.833 175.778 174.700 -1.259 0.000 1.088 96 T CA 0.890 62.322 62.100 -1.113 0.000 1.127 96 T CB -0.087 68.410 68.868 -0.619 0.000 0.883 96 T HN 0.214 nan 8.240 nan 0.000 0.493 97 A N 0.949 123.431 122.820 -0.564 0.000 2.067 97 A HA 0.192 4.686 4.320 0.290 0.000 0.219 97 A C 2.500 179.822 177.584 -0.436 0.000 1.158 97 A CA 1.083 52.907 52.037 -0.356 0.000 0.661 97 A CB -0.828 18.152 19.000 -0.034 0.000 0.801 97 A HN 0.437 nan 8.150 nan 0.000 0.452 98 V N -0.197 119.469 119.914 -0.413 0.000 2.261 98 V HA -0.283 4.011 4.120 0.290 0.000 0.246 98 V C 2.389 178.364 176.094 -0.199 0.000 1.047 98 V CA 2.353 64.509 62.300 -0.240 0.000 1.015 98 V CB -1.181 30.620 31.823 -0.036 0.000 0.642 98 V HN 0.810 nan 8.190 nan 0.000 0.446 99 F N -0.689 119.120 119.950 -0.236 0.000 2.512 99 F HA 0.144 4.830 4.527 0.265 0.000 0.296 99 F C 2.000 177.707 175.800 -0.155 0.000 1.110 99 F CA 0.466 58.383 58.000 -0.138 0.000 1.446 99 F CB -1.466 37.437 39.000 -0.162 0.000 1.092 99 F HN -0.060 nan 8.300 nan 0.000 0.554 100 V N 1.338 120.964 119.914 -0.480 0.000 2.379 100 V HA -0.218 4.076 4.120 0.290 0.000 0.245 100 V C 2.516 178.463 176.094 -0.246 0.000 1.044 100 V CA 1.719 63.687 62.300 -0.555 0.000 1.036 100 V CB -0.517 30.855 31.823 -0.752 0.000 0.664 100 V HN 0.431 nan 8.190 nan 0.000 0.453 101 L N -0.015 121.026 121.223 -0.304 0.000 2.023 101 L HA -0.049 4.465 4.340 0.290 0.000 0.205 101 L C 2.772 179.562 176.870 -0.133 0.000 1.073 101 L CA 1.480 56.162 54.840 -0.263 0.000 0.745 101 L CB -0.888 40.950 42.059 -0.368 0.000 0.900 101 L HN 0.321 nan 8.230 nan 0.000 0.435 102 A N -0.751 122.004 122.820 -0.109 0.000 1.940 102 A HA -0.237 4.257 4.320 0.290 0.000 0.219 102 A C 2.380 179.919 177.584 -0.075 0.000 1.176 102 A CA 2.515 54.513 52.037 -0.065 0.000 0.631 102 A CB -0.892 18.101 19.000 -0.012 0.000 0.814 102 A HN 0.376 nan 8.150 nan 0.000 0.446 103 T N -0.350 114.178 114.554 -0.043 0.000 2.812 103 T HA 0.043 4.566 4.350 0.290 0.000 0.264 103 T C 1.755 176.426 174.700 -0.050 0.000 1.042 103 T CA 1.140 63.174 62.100 -0.110 0.000 1.140 103 T CB -0.283 68.665 68.868 0.132 0.000 0.870 103 T HN 0.374 nan 8.240 nan 0.000 0.445 104 L N 0.942 122.197 121.223 0.053 0.000 2.141 104 L HA -0.076 4.438 4.340 0.290 0.000 0.209 104 L C 2.736 179.609 176.870 0.006 0.000 1.094 104 L CA 1.153 56.031 54.840 0.063 0.000 0.763 104 L CB -0.398 41.717 42.059 0.093 0.000 0.908 104 L HN 0.286 nan 8.230 nan 0.000 0.437 105 Q N 0.424 120.211 119.800 -0.022 0.000 2.119 105 Q HA -0.222 4.291 4.340 0.290 0.000 0.201 105 Q C 1.927 177.922 176.000 -0.008 0.000 0.972 105 Q CA 1.640 57.432 55.803 -0.017 0.000 0.847 105 Q CB 0.052 28.775 28.738 -0.025 0.000 0.903 105 Q HN 0.491 nan 8.270 nan 0.000 0.433 106 Q N -0.631 119.151 119.800 -0.031 0.000 2.384 106 Q HA 0.165 4.678 4.340 0.290 0.000 0.207 106 Q C -0.425 175.609 176.000 0.057 0.000 0.904 106 Q CA -0.406 55.407 55.803 0.017 0.000 0.933 106 Q CB 0.349 29.102 28.738 0.025 0.000 1.077 106 Q HN 0.237 nan 8.270 nan 0.000 0.522 107 L N 2.847 124.076 121.223 0.011 0.000 2.628 107 L HA -0.083 4.431 4.340 0.290 0.000 0.274 107 L C -0.221 176.663 176.870 0.023 0.000 1.209 107 L CA 0.960 55.822 54.840 0.037 0.000 0.930 107 L CB 0.311 42.374 42.059 0.006 0.000 1.183 107 L HN 0.031 nan 8.230 nan 0.000 0.492 108 E N 6.829 127.054 120.200 0.042 0.000 2.373 108 E HA 0.281 4.805 4.350 0.290 0.000 0.233 108 E C -2.199 174.379 176.600 -0.037 0.000 1.035 108 E CA -1.780 54.625 56.400 0.009 0.000 0.930 108 E CB 0.055 29.776 29.700 0.035 0.000 1.278 108 E HN 0.525 nan 8.360 nan 0.000 0.452 109 P HA -0.063 nan 4.420 nan 0.000 0.256 109 P C -0.615 176.588 177.300 -0.162 0.000 1.173 109 P CA 0.284 63.191 63.100 -0.321 0.000 0.768 109 P CB 0.468 31.896 31.700 -0.453 0.000 0.758 110 V N 4.261 124.169 119.914 -0.011 0.000 2.447 110 V HA 0.142 4.436 4.120 0.290 0.000 0.292 110 V C 0.229 176.446 176.094 0.205 0.000 1.021 110 V CA -0.569 61.773 62.300 0.069 0.000 0.850 110 V CB 1.709 33.538 31.823 0.010 0.000 1.005 110 V HN 0.453 nan 8.190 nan 0.000 0.426 111 T N 3.838 118.502 114.554 0.184 0.000 2.849 111 T HA 0.316 4.840 4.350 0.290 0.000 0.289 111 T C 1.370 176.080 174.700 0.017 0.000 1.010 111 T CA 1.440 63.621 62.100 0.135 0.000 1.161 111 T CB 0.370 69.281 68.868 0.073 0.000 0.989 111 T HN 1.528 nan 8.240 nan 0.000 0.523 112 G N 2.961 111.731 108.800 -0.049 0.000 2.205 112 G HA2 -0.229 3.905 3.960 0.290 0.000 0.261 112 G HA3 -0.229 3.905 3.960 0.290 0.000 0.261 112 G C -0.013 174.854 174.900 -0.054 0.000 0.980 112 G CA -0.025 45.041 45.100 -0.057 0.000 0.632 112 G HN 0.711 nan 8.290 nan 0.000 0.533 113 Q N -0.041 119.733 119.800 -0.043 0.000 2.316 113 Q HA 0.581 5.095 4.340 0.290 0.000 0.264 113 Q C -0.380 175.651 176.000 0.051 0.000 0.987 113 Q CA -0.774 55.011 55.803 -0.030 0.000 0.852 113 Q CB 2.830 31.481 28.738 -0.145 0.000 1.287 113 Q HN 0.141 nan 8.270 nan 0.000 0.448 114 V N 1.979 121.946 119.914 0.089 0.000 2.406 114 V HA 0.068 4.362 4.120 0.290 0.000 0.272 114 V C 0.712 176.882 176.094 0.126 0.000 1.043 114 V CA 0.285 62.636 62.300 0.086 0.000 0.915 114 V CB 1.302 33.173 31.823 0.081 0.000 0.988 114 V HN 0.885 nan 8.190 nan 0.000 0.466 115 S N 4.244 120.021 115.700 0.128 0.000 2.540 115 S HA 0.276 4.920 4.470 0.290 0.000 0.222 115 S C 0.079 174.773 174.600 0.157 0.000 1.008 115 S CA -0.099 58.186 58.200 0.142 0.000 0.939 115 S CB 0.293 63.583 63.200 0.150 0.000 0.865 115 S HN 0.478 nan 8.310 nan 0.000 0.499 116 V N 2.428 122.410 119.914 0.112 0.000 2.623 116 V HA 0.617 4.911 4.120 0.290 0.000 0.304 116 V C -1.284 174.830 176.094 0.034 0.000 1.054 116 V CA -0.835 61.529 62.300 0.106 0.000 0.882 116 V CB 1.721 33.573 31.823 0.049 0.000 1.002 116 V HN 0.309 nan 8.190 nan 0.000 0.424 117 L N 6.052 127.303 121.223 0.047 0.000 2.349 117 L HA 0.829 5.343 4.340 0.290 0.000 0.278 117 L C -0.869 175.918 176.870 -0.139 0.000 0.996 117 L CA -0.147 54.682 54.840 -0.018 0.000 0.825 117 L CB 1.911 44.003 42.059 0.055 0.000 1.243 117 L HN 0.464 nan 8.230 nan 0.000 0.412 118 V N 6.205 126.041 119.914 -0.131 0.000 2.444 118 V HA 0.580 4.874 4.120 0.290 0.000 0.294 118 V C -0.077 175.930 176.094 -0.145 0.000 1.022 118 V CA -0.439 61.748 62.300 -0.187 0.000 0.850 118 V CB 1.613 33.396 31.823 -0.065 0.000 0.992 118 V HN 0.789 nan 8.190 nan 0.000 0.426 119 M N 4.880 124.358 119.600 -0.204 0.000 2.530 119 M HA 0.794 5.448 4.480 0.290 0.000 0.307 119 M C -0.687 175.591 176.300 -0.036 0.000 1.161 119 M CA -0.394 54.857 55.300 -0.082 0.000 0.903 119 M CB 2.368 34.924 32.600 -0.072 0.000 1.711 119 M HN 0.893 nan 8.290 nan 0.000 0.451 120 C N -1.632 117.696 119.300 0.045 0.000 3.318 120 C HA 0.515 5.149 4.460 0.290 0.000 0.322 120 C C 1.067 176.135 174.990 0.131 0.000 1.398 120 C CA -0.646 58.427 59.018 0.092 0.000 1.339 120 C CB 1.182 28.981 27.740 0.098 0.000 1.668 120 C HN 1.083 nan 8.230 nan 0.000 0.462 121 H N 1.345 120.451 119.070 0.060 0.000 2.307 121 H HA 0.117 4.845 4.556 0.286 0.000 0.303 121 H C 1.252 176.609 175.328 0.049 0.000 1.073 121 H CA 2.577 58.658 56.048 0.056 0.000 1.338 121 H CB -0.060 29.730 29.762 0.048 0.000 1.389 121 H HN 0.988 nan 8.280 nan 0.000 0.503 122 T N -1.163 113.398 114.554 0.012 0.000 2.837 122 T HA 0.193 4.717 4.350 0.290 0.000 0.285 122 T C 1.166 175.839 174.700 -0.044 0.000 0.984 122 T CA -0.615 61.445 62.100 -0.067 0.000 1.049 122 T CB 1.777 70.653 68.868 0.013 0.000 0.947 122 T HN 0.600 nan 8.240 nan 0.000 0.472 123 R N 1.331 121.750 120.500 -0.134 0.000 2.148 123 R HA -0.082 4.432 4.340 0.290 0.000 0.227 123 R C 1.741 177.931 176.300 -0.184 0.000 1.103 123 R CA 1.169 57.132 56.100 -0.228 0.000 0.983 123 R CB -0.433 29.481 30.300 -0.643 0.000 0.874 123 R HN 0.653 nan 8.270 nan 0.000 0.451 124 E N 1.673 121.792 120.200 -0.135 0.000 2.110 124 E HA -0.167 4.357 4.350 0.290 0.000 0.193 124 E C 1.782 178.442 176.600 0.100 0.000 0.988 124 E CA 0.944 57.318 56.400 -0.044 0.000 0.804 124 E CB -0.170 29.494 29.700 -0.060 0.000 0.745 124 E HN 0.370 nan 8.360 nan 0.000 0.458 125 L N -0.120 121.151 121.223 0.081 0.000 2.156 125 L HA 0.158 4.672 4.340 0.290 0.000 0.208 125 L C 2.083 179.045 176.870 0.154 0.000 1.095 125 L CA 1.845 56.754 54.840 0.115 0.000 0.770 125 L CB -0.762 41.360 42.059 0.104 0.000 0.914 125 L HN 0.162 nan 8.230 nan 0.000 0.439 126 A N -0.925 122.000 122.820 0.174 0.000 1.897 126 A HA -0.200 4.294 4.320 0.290 0.000 0.215 126 A C 2.218 179.959 177.584 0.261 0.000 1.181 126 A CA 1.523 53.693 52.037 0.222 0.000 0.620 126 A CB -1.066 18.108 19.000 0.291 0.000 0.821 126 A HN 0.509 nan 8.150 nan 0.000 0.443 127 F N 0.698 120.748 119.950 0.166 0.000 2.069 127 F HA -0.230 4.470 4.527 0.288 0.000 0.298 127 F C 2.502 178.359 175.800 0.095 0.000 1.113 127 F CA 2.267 60.370 58.000 0.172 0.000 1.214 127 F CB -0.160 38.906 39.000 0.110 0.000 0.978 127 F HN 0.178 nan 8.300 nan 0.000 0.474 128 Q N 0.529 120.436 119.800 0.179 0.000 2.124 128 Q HA -0.159 4.355 4.340 0.290 0.000 0.202 128 Q C 2.470 178.455 176.000 -0.025 0.000 0.977 128 Q CA 1.924 57.757 55.803 0.050 0.000 0.850 128 Q CB -0.679 28.125 28.738 0.109 0.000 0.901 128 Q HN 0.553 nan 8.270 nan 0.000 0.429 129 I N 0.882 121.482 120.570 0.050 0.000 2.394 129 I HA -0.256 4.088 4.170 0.290 0.000 0.251 129 I C 2.470 178.649 176.117 0.102 0.000 1.136 129 I CA 1.294 62.642 61.300 0.081 0.000 1.425 129 I CB -0.327 37.813 38.000 0.233 0.000 1.079 129 I HN 0.176 nan 8.210 nan 0.000 0.425 130 S N 0.753 116.484 115.700 0.051 0.000 2.371 130 S HA -0.123 4.521 4.470 0.290 0.000 0.224 130 S C 2.046 176.601 174.600 -0.075 0.000 1.029 130 S CA 0.604 58.823 58.200 0.032 0.000 0.978 130 S CB -0.200 62.936 63.200 -0.106 0.000 0.833 130 S HN 0.213 nan 8.310 nan 0.000 0.466 131 K N 1.384 121.638 120.400 -0.242 0.000 2.209 131 K HA -0.007 4.486 4.320 0.290 0.000 0.204 131 K C 2.106 178.590 176.600 -0.193 0.000 1.048 131 K CA 1.505 57.639 56.287 -0.255 0.000 0.940 131 K CB -0.461 31.841 32.500 -0.330 0.000 0.729 131 K HN 0.773 nan 8.250 nan 0.000 0.451 132 E N -0.496 119.596 120.200 -0.180 0.000 2.112 132 E HA -0.111 4.413 4.350 0.290 0.000 0.190 132 E C 1.659 178.131 176.600 -0.214 0.000 0.979 132 E CA 0.561 56.794 56.400 -0.279 0.000 0.814 132 E CB -0.039 29.508 29.700 -0.255 0.000 0.762 132 E HN 0.307 nan 8.360 nan 0.000 0.460 133 Y N 1.358 121.613 120.300 -0.076 0.000 2.181 133 Y HA -0.174 4.546 4.550 0.284 0.000 0.288 133 Y C 2.191 178.061 175.900 -0.049 0.000 1.146 133 Y CA 1.724 59.823 58.100 -0.003 0.000 1.164 133 Y CB 0.151 38.611 38.460 -0.000 0.000 0.982 133 Y HN 0.129 nan 8.280 nan 0.000 0.515 134 E N -0.243 119.989 120.200 0.052 0.000 2.085 134 E HA -0.251 4.273 4.350 0.290 0.000 0.194 134 E C 2.214 178.756 176.600 -0.097 0.000 0.994 134 E CA 1.212 57.592 56.400 -0.033 0.000 0.801 134 E CB -0.192 29.458 29.700 -0.084 0.000 0.743 134 E HN 0.447 nan 8.360 nan 0.000 0.453 135 R N 0.093 120.478 120.500 -0.191 0.000 2.070 135 R HA -0.094 4.419 4.340 0.290 0.000 0.233 135 R C 1.983 178.140 176.300 -0.238 0.000 1.137 135 R CA 1.339 57.265 56.100 -0.290 0.000 0.945 135 R CB -0.248 29.772 30.300 -0.467 0.000 0.845 135 R HN 0.112 nan 8.270 nan 0.000 0.430 136 F N -0.307 119.598 119.950 -0.075 0.000 2.771 136 F HA 0.016 4.714 4.527 0.284 0.000 0.299 136 F C 2.026 177.801 175.800 -0.042 0.000 1.177 136 F CA 0.574 58.529 58.000 -0.075 0.000 1.450 136 F CB -0.138 38.798 39.000 -0.106 0.000 1.114 136 F HN -0.035 nan 8.300 nan 0.000 0.587 137 S N -0.687 115.073 115.700 0.099 0.000 2.557 137 S HA 0.033 4.676 4.470 0.290 0.000 0.223 137 S C 2.021 176.591 174.600 -0.049 0.000 0.969 137 S CA -0.215 58.023 58.200 0.063 0.000 0.927 137 S CB -0.265 62.985 63.200 0.082 0.000 0.806 137 S HN 0.306 nan 8.310 nan 0.000 0.489 138 K N 0.260 120.561 120.400 -0.165 0.000 2.107 138 K HA -0.180 4.314 4.320 0.290 0.000 0.211 138 K C 0.127 176.369 176.600 -0.596 0.000 1.049 138 K CA 1.866 57.882 56.287 -0.451 0.000 0.927 138 K CB -0.187 31.899 32.500 -0.689 0.000 0.714 138 K HN 0.602 nan 8.250 nan 0.000 0.452 139 Y N -0.672 119.637 120.300 0.014 0.000 2.708 139 Y HA 0.277 5.001 4.550 0.289 0.000 0.287 139 Y C -0.087 175.817 175.900 0.008 0.000 1.145 139 Y CA -0.469 57.635 58.100 0.007 0.000 1.249 139 Y CB 0.508 38.968 38.460 0.000 0.000 1.152 139 Y HN -0.100 nan 8.280 nan 0.000 0.532 140 M N 0.589 120.233 119.600 0.072 0.000 2.746 140 M HA 0.282 4.936 4.480 0.290 0.000 0.209 140 M C -2.156 174.160 176.300 0.027 0.000 1.077 140 M CA -1.484 53.848 55.300 0.054 0.000 0.695 140 M CB 0.871 33.501 32.600 0.050 0.000 1.416 140 M HN -0.057 nan 8.290 nan 0.000 0.459 141 P HA -0.249 nan 4.420 nan 0.000 0.219 141 P C 0.886 178.201 177.300 0.025 0.000 1.153 141 P CA 1.571 64.682 63.100 0.019 0.000 0.865 141 P CB -0.079 31.637 31.700 0.027 0.000 0.788 142 N N -1.379 117.337 118.700 0.026 0.000 2.336 142 N HA -0.008 4.906 4.740 0.290 0.000 0.189 142 N C -0.136 175.424 175.510 0.084 0.000 1.113 142 N CA 0.184 53.263 53.050 0.047 0.000 0.858 142 N CB -0.180 38.320 38.487 0.022 0.000 0.970 142 N HN -0.021 nan 8.380 nan 0.000 0.471 143 V N 1.962 121.907 119.914 0.052 0.000 2.508 143 V HA 0.157 4.451 4.120 0.290 0.000 0.281 143 V C 0.267 176.466 176.094 0.175 0.000 1.041 143 V CA -0.133 62.227 62.300 0.101 0.000 1.016 143 V CB 0.957 32.805 31.823 0.042 0.000 0.984 143 V HN 0.137 nan 8.190 nan 0.000 0.478 144 K N 3.873 124.474 120.400 0.335 0.000 2.270 144 K HA 0.769 5.263 4.320 0.290 0.000 0.255 144 K C -1.069 175.507 176.600 -0.039 0.000 0.936 144 K CA -0.562 55.764 56.287 0.063 0.000 0.809 144 K CB 2.372 34.809 32.500 -0.106 0.000 1.131 144 K HN 0.409 nan 8.250 nan 0.000 0.427 145 V N 0.704 120.560 119.914 -0.097 0.000 2.841 145 V HA 0.793 5.086 4.120 0.290 0.000 0.310 145 V C -0.921 175.044 176.094 -0.214 0.000 1.090 145 V CA -1.020 61.176 62.300 -0.174 0.000 0.930 145 V CB 2.034 33.761 31.823 -0.160 0.000 1.014 145 V HN 0.901 nan 8.190 nan 0.000 0.425 146 A N 2.666 125.289 122.820 -0.329 0.000 2.539 146 A HA 0.921 5.415 4.320 0.290 0.000 0.296 146 A C -1.556 175.607 177.584 -0.702 0.000 1.073 146 A CA -0.665 51.078 52.037 -0.490 0.000 0.700 146 A CB 2.223 20.884 19.000 -0.565 0.000 1.296 146 A HN 1.113 nan 8.150 nan 0.000 0.405 147 V N 1.732 121.233 119.914 -0.688 0.000 2.680 147 V HA 0.863 5.156 4.120 0.290 0.000 0.309 147 V C -1.599 174.051 176.094 -0.740 0.000 1.052 147 V CA -0.767 61.195 62.300 -0.563 0.000 0.908 147 V CB 1.340 33.071 31.823 -0.154 0.000 1.001 147 V HN 0.734 nan 8.190 nan 0.000 0.431 148 F N 7.420 127.206 119.950 -0.274 0.000 2.556 148 F HA 0.851 5.551 4.527 0.290 0.000 0.314 148 F C -0.521 175.117 175.800 -0.270 0.000 1.106 148 F CA -0.750 57.024 58.000 -0.378 0.000 0.911 148 F CB 1.999 40.902 39.000 -0.162 0.000 1.190 148 F HN 0.626 nan 8.300 nan 0.000 0.448 149 F N -0.468 119.619 119.950 0.229 0.000 2.807 149 F HA 0.741 5.440 4.527 0.285 0.000 0.316 149 F C -0.273 175.578 175.800 0.086 0.000 1.162 149 F CA -2.160 55.916 58.000 0.127 0.000 0.910 149 F CB -0.074 38.985 39.000 0.097 0.000 1.314 149 F HN 0.607 nan 8.300 nan 0.000 0.454 150 G N -0.321 108.714 108.800 0.391 0.000 2.614 150 G HA2 0.493 4.627 3.960 0.290 0.000 0.239 150 G HA3 0.493 4.627 3.960 0.290 0.000 0.239 150 G C 0.761 175.837 174.900 0.293 0.000 1.240 150 G CA 0.208 45.453 45.100 0.241 0.000 0.842 150 G HN 2.183 nan 8.290 nan 0.000 0.584 151 G N -0.698 108.209 108.800 0.178 0.000 2.339 151 G HA2 -0.195 3.939 3.960 0.290 0.000 0.209 151 G HA3 -0.195 3.939 3.960 0.290 0.000 0.209 151 G C 0.226 175.216 174.900 0.149 0.000 1.015 151 G CA 0.140 45.330 45.100 0.150 0.000 0.635 151 G HN 0.766 nan 8.290 nan 0.000 0.499 152 L N 1.498 122.825 121.223 0.175 0.000 2.342 152 L HA 0.698 5.212 4.340 0.290 0.000 0.271 152 L C 0.897 177.800 176.870 0.055 0.000 1.008 152 L CA -0.760 54.144 54.840 0.106 0.000 0.818 152 L CB 1.997 44.115 42.059 0.099 0.000 1.296 152 L HN 0.213 nan 8.230 nan 0.000 0.427 153 S N 1.876 117.595 115.700 0.032 0.000 2.596 153 S HA -0.011 4.633 4.470 0.290 0.000 0.298 153 S C 1.196 175.786 174.600 -0.018 0.000 1.255 153 S CA -0.145 58.059 58.200 0.008 0.000 1.083 153 S CB 0.127 63.330 63.200 0.004 0.000 0.837 153 S HN 0.609 nan 8.310 nan 0.000 0.499 154 I N 4.865 125.416 120.570 -0.032 0.000 2.567 154 I HA -0.120 4.224 4.170 0.290 0.000 0.257 154 I C 1.811 177.872 176.117 -0.094 0.000 1.184 154 I CA 1.088 62.341 61.300 -0.078 0.000 1.451 154 I CB -0.060 37.898 38.000 -0.071 0.000 1.089 154 I HN 0.614 nan 8.210 nan 0.000 0.441 155 K N 0.993 121.358 120.400 -0.057 0.000 2.209 155 K HA -0.165 4.329 4.320 0.290 0.000 0.204 155 K C 1.871 178.438 176.600 -0.054 0.000 1.048 155 K CA 1.097 57.352 56.287 -0.053 0.000 0.940 155 K CB -0.179 32.302 32.500 -0.031 0.000 0.729 155 K HN 0.458 nan 8.250 nan 0.000 0.451 156 K N 0.487 120.860 120.400 -0.045 0.000 2.167 156 K HA -0.080 4.414 4.320 0.290 0.000 0.203 156 K C 1.349 177.922 176.600 -0.044 0.000 1.052 156 K CA 1.011 57.283 56.287 -0.026 0.000 0.956 156 K CB 0.106 32.606 32.500 0.000 0.000 0.735 156 K HN 0.058 nan 8.250 nan 0.000 0.451 157 D N 0.996 121.318 120.400 -0.130 0.000 2.149 157 D HA -0.103 4.711 4.640 0.290 0.000 0.201 157 D C 1.624 177.728 176.300 -0.327 0.000 0.972 157 D CA 0.987 54.791 54.000 -0.327 0.000 0.835 157 D CB 0.032 40.420 40.800 -0.687 0.000 0.966 157 D HN 0.231 nan 8.370 nan 0.000 0.476 158 E N 0.559 120.627 120.200 -0.221 0.000 2.077 158 E HA -0.147 4.377 4.350 0.290 0.000 0.193 158 E C 1.960 178.506 176.600 -0.091 0.000 0.989 158 E CA 0.733 57.039 56.400 -0.157 0.000 0.800 158 E CB 0.193 29.825 29.700 -0.113 0.000 0.746 158 E HN 0.162 nan 8.360 nan 0.000 0.452 159 E N 0.375 120.539 120.200 -0.061 0.000 2.012 159 E HA -0.190 4.333 4.350 0.290 0.000 0.197 159 E C 2.331 178.923 176.600 -0.014 0.000 1.007 159 E CA 0.887 57.269 56.400 -0.029 0.000 0.816 159 E CB -0.604 29.086 29.700 -0.016 0.000 0.762 159 E HN 0.094 nan 8.360 nan 0.000 0.451 160 V N 1.737 121.657 119.914 0.010 0.000 2.277 160 V HA -0.301 3.993 4.120 0.290 0.000 0.253 160 V C 2.598 178.717 176.094 0.043 0.000 1.067 160 V CA 1.924 64.255 62.300 0.052 0.000 1.047 160 V CB -0.586 31.330 31.823 0.155 0.000 0.649 160 V HN 0.243 nan 8.190 nan 0.000 0.447 161 L N -0.740 120.495 121.223 0.020 0.000 2.201 161 L HA -0.166 4.347 4.340 0.290 0.000 0.212 161 L C 2.522 179.387 176.870 -0.010 0.000 1.105 161 L CA 1.673 56.518 54.840 0.008 0.000 0.775 161 L CB -0.507 41.522 42.059 -0.049 0.000 0.913 161 L HN 0.347 nan 8.230 nan 0.000 0.440 162 K N 0.430 120.819 120.400 -0.019 0.000 2.078 162 K HA -0.086 4.408 4.320 0.290 0.000 0.203 162 K C 2.059 178.651 176.600 -0.013 0.000 1.043 162 K CA 0.821 57.097 56.287 -0.017 0.000 0.960 162 K CB 0.223 32.710 32.500 -0.021 0.000 0.761 162 K HN 0.154 nan 8.250 nan 0.000 0.448 163 K N 0.052 120.446 120.400 -0.011 0.000 2.021 163 K HA -0.079 4.415 4.320 0.290 0.000 0.205 163 K C 0.835 177.427 176.600 -0.014 0.000 1.047 163 K CA 1.167 57.448 56.287 -0.010 0.000 0.943 163 K CB -0.016 32.479 32.500 -0.007 0.000 0.725 163 K HN 0.014 nan 8.250 nan 0.000 0.439 164 N N 0.491 119.183 118.700 -0.013 0.000 2.679 164 N HA 0.060 4.974 4.740 0.290 0.000 0.302 164 N C -1.392 174.091 175.510 -0.045 0.000 1.941 164 N CA -0.333 52.700 53.050 -0.029 0.000 0.875 164 N CB 0.327 38.799 38.487 -0.025 0.000 1.278 164 N HN 0.121 nan 8.380 nan 0.000 0.490 165 C N 2.741 122.013 119.300 -0.046 0.000 2.465 165 C HA 0.139 4.773 4.460 0.290 0.000 0.402 165 C C -1.782 173.112 174.990 -0.159 0.000 1.448 165 C CA -0.647 58.337 59.018 -0.055 0.000 1.589 165 C CB -0.284 27.429 27.740 -0.045 0.000 2.535 165 C HN 0.520 nan 8.230 nan 0.000 0.600 166 P HA 0.298 nan 4.420 nan 0.000 0.283 166 P C 0.120 177.238 177.300 -0.303 0.000 1.271 166 P CA -0.176 62.760 63.100 -0.273 0.000 0.841 166 P CB 0.674 32.270 31.700 -0.174 0.000 1.122 167 H N 0.072 119.113 119.070 -0.047 0.000 2.512 167 H HA 0.261 4.990 4.556 0.288 0.000 0.279 167 H C 0.637 175.924 175.328 -0.069 0.000 0.999 167 H CA 0.879 56.905 56.048 -0.038 0.000 1.283 167 H CB 0.337 30.080 29.762 -0.033 0.000 1.421 167 H HN 0.263 nan 8.280 nan 0.000 0.554 168 I N 1.482 122.018 120.570 -0.057 0.000 2.418 168 I HA 0.245 4.589 4.170 0.290 0.000 0.287 168 I C -0.644 175.336 176.117 -0.229 0.000 1.008 168 I CA -0.660 60.523 61.300 -0.196 0.000 1.104 168 I CB 2.914 40.650 38.000 -0.440 0.000 1.264 168 I HN -0.272 nan 8.210 nan 0.000 0.438 169 V N 6.974 126.784 119.914 -0.173 0.000 2.555 169 V HA 0.560 4.854 4.120 0.290 0.000 0.302 169 V C -0.249 175.753 176.094 -0.153 0.000 1.038 169 V CA -0.607 61.589 62.300 -0.173 0.000 0.887 169 V CB 2.537 34.358 31.823 -0.004 0.000 0.991 169 V HN 0.432 nan 8.190 nan 0.000 0.434 170 V N 3.081 122.884 119.914 -0.186 0.000 2.709 170 V HA 1.030 5.324 4.120 0.290 0.000 0.308 170 V C 0.302 176.380 176.094 -0.028 0.000 1.062 170 V CA 0.097 62.357 62.300 -0.066 0.000 0.901 170 V CB 1.685 33.505 31.823 -0.005 0.000 1.003 170 V HN 1.133 nan 8.190 nan 0.000 0.425 171 G N 1.739 110.580 108.800 0.069 0.000 2.441 171 G HA2 0.594 4.728 3.960 0.290 0.000 0.294 171 G HA3 0.594 4.728 3.960 0.290 0.000 0.294 171 G C -0.704 174.292 174.900 0.159 0.000 1.393 171 G CA 0.042 45.236 45.100 0.157 0.000 0.796 171 G HN 0.822 nan 8.290 nan 0.000 0.494 172 T N -0.674 113.999 114.554 0.198 0.000 2.922 172 T HA 0.573 5.097 4.350 0.290 0.000 0.285 172 T C -1.637 173.138 174.700 0.125 0.000 1.005 172 T CA -1.346 60.839 62.100 0.141 0.000 1.061 172 T CB 2.145 71.090 68.868 0.127 0.000 1.007 172 T HN 0.140 nan 8.240 nan 0.000 0.502 173 P HA -0.099 nan 4.420 nan 0.000 0.215 173 P C 1.907 179.270 177.300 0.104 0.000 1.163 173 P CA 1.570 64.741 63.100 0.117 0.000 0.894 173 P CB -0.438 31.339 31.700 0.129 0.000 0.791 174 G N -0.163 108.690 108.800 0.090 0.000 2.491 174 G HA2 -0.325 3.809 3.960 0.290 0.000 0.218 174 G HA3 -0.325 3.809 3.960 0.290 0.000 0.218 174 G C 1.848 176.790 174.900 0.071 0.000 1.180 174 G CA 1.252 46.397 45.100 0.075 0.000 0.774 174 G HN 0.186 nan 8.290 nan 0.000 0.562 175 R N 0.414 120.967 120.500 0.088 0.000 2.092 175 R HA 0.078 4.592 4.340 0.290 0.000 0.231 175 R C 2.446 178.776 176.300 0.050 0.000 1.119 175 R CA 0.804 56.946 56.100 0.069 0.000 0.970 175 R CB -0.572 29.795 30.300 0.111 0.000 0.864 175 R HN 0.344 nan 8.270 nan 0.000 0.440 176 I N 0.585 121.211 120.570 0.093 0.000 2.202 176 I HA -0.200 4.144 4.170 0.290 0.000 0.242 176 I C 2.068 178.223 176.117 0.064 0.000 1.091 176 I CA 0.853 62.209 61.300 0.093 0.000 1.368 176 I CB -1.117 36.959 38.000 0.127 0.000 1.058 176 I HN 0.232 nan 8.210 nan 0.000 0.410 177 L N 1.574 122.840 121.223 0.072 0.000 2.046 177 L HA -0.114 4.400 4.340 0.290 0.000 0.208 177 L C 2.543 179.432 176.870 0.031 0.000 1.077 177 L CA 2.163 57.040 54.840 0.062 0.000 0.747 177 L CB -0.862 41.241 42.059 0.073 0.000 0.896 177 L HN 0.176 nan 8.230 nan 0.000 0.432 178 A N -0.640 122.192 122.820 0.019 0.000 1.898 178 A HA -0.136 4.358 4.320 0.290 0.000 0.216 178 A C 2.244 179.810 177.584 -0.030 0.000 1.181 178 A CA 1.873 53.908 52.037 -0.003 0.000 0.620 178 A CB -0.850 18.147 19.000 -0.005 0.000 0.819 178 A HN 0.502 nan 8.150 nan 0.000 0.442 179 L N -0.958 120.232 121.223 -0.054 0.000 2.201 179 L HA -0.124 4.390 4.340 0.290 0.000 0.212 179 L C 2.983 179.817 176.870 -0.059 0.000 1.105 179 L CA 0.814 55.595 54.840 -0.098 0.000 0.775 179 L CB -0.399 41.547 42.059 -0.188 0.000 0.913 179 L HN 0.441 nan 8.230 nan 0.000 0.440 180 A N 0.095 122.901 122.820 -0.023 0.000 1.872 180 A HA -0.146 4.347 4.320 0.290 0.000 0.214 180 A C 2.369 179.946 177.584 -0.012 0.000 1.187 180 A CA 1.011 53.043 52.037 -0.009 0.000 0.614 180 A CB -0.377 18.631 19.000 0.015 0.000 0.826 180 A HN 0.240 nan 8.150 nan 0.000 0.442 181 R N 0.483 120.979 120.500 -0.006 0.000 2.117 181 R HA -0.184 4.330 4.340 0.290 0.000 0.243 181 R C 1.167 177.459 176.300 -0.014 0.000 1.143 181 R CA 1.700 57.797 56.100 -0.005 0.000 0.968 181 R CB -0.407 29.894 30.300 0.001 0.000 0.863 181 R HN 0.816 nan 8.270 nan 0.000 0.444 182 N N 0.303 118.990 118.700 -0.023 0.000 2.362 182 N HA -0.028 4.886 4.740 0.290 0.000 0.204 182 N C -0.171 175.322 175.510 -0.030 0.000 1.166 182 N CA 0.136 53.170 53.050 -0.027 0.000 0.831 182 N CB 0.480 38.946 38.487 -0.034 0.000 1.008 182 N HN -0.071 nan 8.380 nan 0.000 0.472 183 K N -1.731 118.653 120.400 -0.027 0.000 3.606 183 K HA -0.225 4.269 4.320 0.290 0.000 0.289 183 K C 1.058 177.640 176.600 -0.030 0.000 1.221 183 K CA 1.217 57.489 56.287 -0.025 0.000 1.028 183 K CB -2.335 30.153 32.500 -0.019 0.000 1.299 183 K HN 0.332 nan 8.250 nan 0.000 0.454 184 S N 0.332 116.004 115.700 -0.047 0.000 2.387 184 S HA -0.134 4.510 4.470 0.290 0.000 0.230 184 S C 0.947 175.515 174.600 -0.054 0.000 1.035 184 S CA 1.189 59.352 58.200 -0.063 0.000 1.014 184 S CB -0.048 63.090 63.200 -0.104 0.000 0.836 184 S HN 0.342 nan 8.310 nan 0.000 0.466 185 L N 2.727 123.921 121.223 -0.049 0.000 2.276 185 L HA 0.507 5.020 4.340 0.290 0.000 0.286 185 L C -0.709 176.163 176.870 0.003 0.000 1.024 185 L CA -0.570 54.260 54.840 -0.016 0.000 0.826 185 L CB 0.872 42.920 42.059 -0.017 0.000 1.211 185 L HN -0.113 nan 8.230 nan 0.000 0.422 186 N N 5.064 123.777 118.700 0.022 0.000 2.420 186 N HA 0.223 5.137 4.740 0.290 0.000 0.249 186 N C -0.104 175.414 175.510 0.014 0.000 1.033 186 N CA -0.079 52.980 53.050 0.014 0.000 0.944 186 N CB 0.641 39.158 38.487 0.050 0.000 1.113 186 N HN 0.763 nan 8.380 nan 0.000 0.502 187 L N 3.130 124.335 121.223 -0.031 0.000 2.741 187 L HA 0.231 4.745 4.340 0.290 0.000 0.237 187 L C 1.380 178.174 176.870 -0.126 0.000 1.178 187 L CA -0.008 54.810 54.840 -0.036 0.000 0.973 187 L CB 0.062 42.112 42.059 -0.015 0.000 1.255 187 L HN 0.432 nan 8.230 nan 0.000 0.498 188 K N -0.643 119.607 120.400 -0.250 0.000 2.366 188 K HA 0.002 4.495 4.320 0.290 0.000 0.198 188 K C 1.157 177.462 176.600 -0.492 0.000 1.044 188 K CA 0.693 56.739 56.287 -0.402 0.000 0.973 188 K CB 0.136 32.343 32.500 -0.488 0.000 0.767 188 K HN 0.392 nan 8.250 nan 0.000 0.475 189 H N -0.049 119.007 119.070 -0.023 0.000 2.520 189 H HA 0.140 4.869 4.556 0.289 0.000 0.284 189 H C 0.087 175.406 175.328 -0.016 0.000 1.037 189 H CA -0.239 55.800 56.048 -0.016 0.000 1.168 189 H CB 0.324 30.089 29.762 0.004 0.000 1.497 189 H HN -0.012 nan 8.280 nan 0.000 0.547 190 I N 2.213 122.797 120.570 0.024 0.000 2.662 190 I HA -0.096 4.247 4.170 0.290 0.000 0.285 190 I C 1.135 177.230 176.117 -0.037 0.000 1.161 190 I CA 0.726 62.041 61.300 0.024 0.000 1.415 190 I CB 0.703 38.717 38.000 0.023 0.000 1.385 190 I HN 0.157 nan 8.210 nan 0.000 0.552 191 K N 5.239 125.603 120.400 -0.061 0.000 2.367 191 K HA 0.165 4.659 4.320 0.290 0.000 0.195 191 K C -0.140 176.130 176.600 -0.550 0.000 1.060 191 K CA 0.237 56.356 56.287 -0.281 0.000 1.022 191 K CB 0.549 32.859 32.500 -0.317 0.000 0.894 191 K HN 0.538 nan 8.250 nan 0.000 0.540 192 H N -0.346 118.783 119.070 0.098 0.000 3.013 192 H HA 0.165 4.892 4.556 0.284 0.000 0.326 192 H C -1.726 173.701 175.328 0.165 0.000 0.973 192 H CA -0.762 55.363 56.048 0.128 0.000 1.369 192 H CB 0.901 30.733 29.762 0.117 0.000 1.598 192 H HN -0.058 nan 8.280 nan 0.000 0.518 193 F N 5.310 125.318 119.950 0.097 0.000 2.361 193 F HA 0.385 5.090 4.527 0.296 0.000 0.364 193 F C -0.986 174.868 175.800 0.089 0.000 1.117 193 F CA -0.807 57.232 58.000 0.065 0.000 1.071 193 F CB 0.469 39.488 39.000 0.031 0.000 1.188 193 F HN 0.337 nan 8.300 nan 0.000 0.464 194 I N 7.716 128.107 120.570 -0.299 0.000 2.406 194 I HA 0.343 4.687 4.170 0.290 0.000 0.290 194 I C -0.781 175.097 176.117 -0.399 0.000 0.999 194 I CA -0.818 60.324 61.300 -0.265 0.000 1.124 194 I CB 1.572 39.344 38.000 -0.380 0.000 1.289 194 I HN 0.524 nan 8.210 nan 0.000 0.441 195 L N 5.189 126.305 121.223 -0.178 0.000 2.305 195 L HA 0.440 4.954 4.340 0.290 0.000 0.284 195 L C -0.554 176.323 176.870 0.012 0.000 1.013 195 L CA -0.465 54.317 54.840 -0.096 0.000 0.819 195 L CB 1.956 44.049 42.059 0.057 0.000 1.227 195 L HN 0.479 nan 8.230 nan 0.000 0.417 196 D N 2.398 122.780 120.400 -0.031 0.000 2.252 196 D HA 0.273 5.087 4.640 0.290 0.000 0.245 196 D C -0.300 176.068 176.300 0.113 0.000 1.009 196 D CA -0.016 54.028 54.000 0.073 0.000 0.870 196 D CB 1.147 41.966 40.800 0.032 0.000 1.251 196 D HN 0.539 nan 8.370 nan 0.000 0.460 197 E N 1.006 121.293 120.200 0.145 0.000 2.340 197 E HA -0.259 4.265 4.350 0.290 0.000 0.240 197 E C 0.587 177.238 176.600 0.085 0.000 1.154 197 E CA 0.400 56.867 56.400 0.112 0.000 0.717 197 E CB -1.542 28.230 29.700 0.119 0.000 1.250 197 E HN 0.461 nan 8.360 nan 0.000 0.386 198 A N 1.474 124.347 122.820 0.088 0.000 1.883 198 A HA -0.307 4.187 4.320 0.290 0.000 0.217 198 A C 1.902 179.500 177.584 0.023 0.000 1.186 198 A CA 2.285 54.359 52.037 0.061 0.000 0.624 198 A CB -0.402 18.629 19.000 0.053 0.000 0.822 198 A HN 0.565 nan 8.150 nan 0.000 0.444 199 D N 0.176 120.585 120.400 0.016 0.000 2.116 199 D HA -0.232 4.581 4.640 0.290 0.000 0.193 199 D C 1.666 177.940 176.300 -0.043 0.000 0.998 199 D CA 1.963 55.958 54.000 -0.009 0.000 0.836 199 D CB -0.569 40.233 40.800 0.003 0.000 0.951 199 D HN 0.525 nan 8.370 nan 0.000 0.449 200 K N -0.532 119.825 120.400 -0.071 0.000 2.148 200 K HA 0.036 4.530 4.320 0.290 0.000 0.204 200 K C 2.352 178.825 176.600 -0.213 0.000 1.050 200 K CA 1.019 57.181 56.287 -0.208 0.000 0.942 200 K CB -0.174 32.139 32.500 -0.310 0.000 0.724 200 K HN 0.273 nan 8.250 nan 0.000 0.446 201 M N 0.398 119.976 119.600 -0.036 0.000 2.200 201 M HA -0.074 4.580 4.480 0.290 0.000 0.265 201 M C 1.845 178.177 176.300 0.053 0.000 1.066 201 M CA 1.361 56.711 55.300 0.082 0.000 1.127 201 M CB -0.028 32.649 32.600 0.127 0.000 1.379 201 M HN 0.070 nan 8.290 nan 0.000 0.420 202 L N -0.973 120.256 121.223 0.010 0.000 2.529 202 L HA -0.004 4.510 4.340 0.290 0.000 0.223 202 L C 1.965 178.820 176.870 -0.024 0.000 1.113 202 L CA 0.098 54.929 54.840 -0.014 0.000 0.861 202 L CB -0.341 41.686 42.059 -0.053 0.000 1.012 202 L HN 0.220 nan 8.230 nan 0.000 0.461 203 E N 0.216 120.397 120.200 -0.031 0.000 2.038 203 E HA -0.155 4.369 4.350 0.290 0.000 0.195 203 E C 0.634 177.225 176.600 -0.016 0.000 1.000 203 E CA 1.062 57.442 56.400 -0.032 0.000 0.803 203 E CB 0.249 29.919 29.700 -0.051 0.000 0.750 203 E HN 0.232 nan 8.360 nan 0.000 0.448 204 Q N 0.452 120.252 119.800 -0.001 0.000 2.279 204 Q HA 0.068 4.582 4.340 0.290 0.000 0.256 204 Q C 0.950 176.962 176.000 0.020 0.000 0.937 204 Q CA -0.092 55.720 55.803 0.015 0.000 0.933 204 Q CB 1.499 30.258 28.738 0.035 0.000 1.189 204 Q HN 0.203 nan 8.270 nan 0.000 0.417 205 L N 4.082 125.314 121.223 0.015 0.000 2.081 205 L HA -0.264 4.250 4.340 0.290 0.000 0.212 205 L C 1.577 178.465 176.870 0.030 0.000 1.080 205 L CA 2.362 57.211 54.840 0.015 0.000 0.754 205 L CB -0.357 41.709 42.059 0.012 0.000 0.893 205 L HN 0.733 nan 8.230 nan 0.000 0.433 206 D N -0.922 119.500 120.400 0.037 0.000 2.097 206 D HA -0.323 4.491 4.640 0.290 0.000 0.195 206 D C 2.136 178.474 176.300 0.064 0.000 0.989 206 D CA 2.057 56.086 54.000 0.048 0.000 0.827 206 D CB -0.600 40.228 40.800 0.047 0.000 0.966 206 D HN 0.541 nan 8.370 nan 0.000 0.456 207 M N 0.419 120.064 119.600 0.075 0.000 2.200 207 M HA -0.068 4.586 4.480 0.290 0.000 0.265 207 M C 2.588 178.949 176.300 0.103 0.000 1.066 207 M CA 0.945 56.304 55.300 0.099 0.000 1.127 207 M CB 0.069 32.746 32.600 0.129 0.000 1.379 207 M HN -0.083 nan 8.290 nan 0.000 0.420 208 R N 0.087 120.632 120.500 0.074 0.000 2.120 208 R HA -0.216 4.298 4.340 0.290 0.000 0.234 208 R C 2.158 178.509 176.300 0.084 0.000 1.123 208 R CA 1.896 58.032 56.100 0.061 0.000 0.975 208 R CB -0.310 29.991 30.300 0.001 0.000 0.866 208 R HN 0.340 nan 8.270 nan 0.000 0.446 209 R N 0.375 120.920 120.500 0.075 0.000 2.066 209 R HA -0.117 4.397 4.340 0.290 0.000 0.232 209 R C 1.415 177.783 176.300 0.113 0.000 1.131 209 R CA 2.177 58.325 56.100 0.081 0.000 0.955 209 R CB -0.187 30.149 30.300 0.060 0.000 0.851 209 R HN 0.238 nan 8.270 nan 0.000 0.432 210 D N -0.348 120.119 120.400 0.112 0.000 2.144 210 D HA -0.134 4.680 4.640 0.290 0.000 0.199 210 D C 1.827 178.232 176.300 0.175 0.000 0.984 210 D CA 1.252 55.327 54.000 0.124 0.000 0.834 210 D CB -0.074 40.791 40.800 0.109 0.000 0.955 210 D HN 0.087 nan 8.370 nan 0.000 0.465 211 V N 0.466 120.510 119.914 0.217 0.000 2.515 211 V HA -0.212 4.082 4.120 0.290 0.000 0.250 211 V C 2.222 178.570 176.094 0.423 0.000 1.058 211 V CA 1.495 63.993 62.300 0.330 0.000 1.064 211 V CB -0.421 31.616 31.823 0.356 0.000 0.675 211 V HN 0.231 nan 8.190 nan 0.000 0.461 212 Q N -0.581 119.438 119.800 0.366 0.000 2.245 212 Q HA -0.161 4.352 4.340 0.290 0.000 0.201 212 Q C 2.262 178.418 176.000 0.261 0.000 0.955 212 Q CA 1.166 57.201 55.803 0.386 0.000 0.870 212 Q CB 0.019 28.919 28.738 0.269 0.000 0.945 212 Q HN 0.712 nan 8.270 nan 0.000 0.461 213 E N 0.937 121.252 120.200 0.191 0.000 2.072 213 E HA -0.148 4.376 4.350 0.290 0.000 0.190 213 E C 1.853 178.521 176.600 0.114 0.000 0.982 213 E CA 0.586 57.063 56.400 0.129 0.000 0.803 213 E CB 0.084 29.844 29.700 0.100 0.000 0.755 213 E HN 0.294 nan 8.360 nan 0.000 0.453 214 I N 0.578 121.239 120.570 0.152 0.000 2.179 214 I HA -0.253 4.091 4.170 0.290 0.000 0.242 214 I C 2.266 178.427 176.117 0.074 0.000 1.088 214 I CA 0.960 62.346 61.300 0.144 0.000 1.357 214 I CB -0.333 37.808 38.000 0.236 0.000 1.051 214 I HN 0.190 nan 8.210 nan 0.000 0.409 215 F N 2.089 121.949 119.950 -0.151 0.000 2.065 215 F HA -0.260 4.440 4.527 0.289 0.000 0.298 215 F C 2.660 178.223 175.800 -0.396 0.000 1.112 215 F CA 1.762 59.411 58.000 -0.585 0.000 1.212 215 F CB -0.319 38.141 39.000 -0.900 0.000 0.975 215 F HN -0.132 nan 8.300 nan 0.000 0.476 216 R N -0.264 120.176 120.500 -0.100 0.000 2.241 216 R HA -0.129 4.385 4.340 0.290 0.000 0.224 216 R C 1.914 178.103 176.300 -0.186 0.000 1.101 216 R CA 1.347 57.368 56.100 -0.132 0.000 0.995 216 R CB -0.427 29.892 30.300 0.032 0.000 0.870 216 R HN 0.424 nan 8.270 nan 0.000 0.463 217 M N 0.336 119.834 119.600 -0.169 0.000 2.595 217 M HA -0.009 4.645 4.480 0.290 0.000 0.248 217 M C 0.633 176.814 176.300 -0.199 0.000 1.119 217 M CA 0.561 55.779 55.300 -0.136 0.000 1.079 217 M CB 0.099 32.658 32.600 -0.068 0.000 1.472 217 M HN 0.036 nan 8.290 nan 0.000 0.501 218 T N -1.765 112.586 114.554 -0.339 0.000 2.945 218 T HA 0.495 5.019 4.350 0.290 0.000 0.286 218 T C -2.760 171.715 174.700 -0.375 0.000 1.025 218 T CA -2.174 59.714 62.100 -0.354 0.000 1.039 218 T CB 1.341 69.947 68.868 -0.436 0.000 1.068 218 T HN -0.169 nan 8.240 nan 0.000 0.497 219 P HA 0.011 nan 4.420 nan 0.000 0.264 219 P C 0.819 177.981 177.300 -0.229 0.000 1.183 219 P CA 0.009 62.993 63.100 -0.193 0.000 0.763 219 P CB 0.188 31.805 31.700 -0.139 0.000 0.807 220 H N 2.285 121.214 119.070 -0.235 0.000 2.457 220 H HA -0.113 4.620 4.556 0.295 0.000 0.297 220 H C -0.043 175.194 175.328 -0.152 0.000 1.092 220 H CA 1.250 57.173 56.048 -0.207 0.000 1.309 220 H CB 0.372 30.063 29.762 -0.118 0.000 1.382 220 H HN 0.332 nan 8.280 nan 0.000 0.535 221 E N 1.094 121.300 120.200 0.009 0.000 2.081 221 E HA 0.292 4.816 4.350 0.290 0.000 0.276 221 E C -0.787 175.759 176.600 -0.090 0.000 0.950 221 E CA -0.445 55.949 56.400 -0.010 0.000 0.776 221 E CB 0.614 30.343 29.700 0.050 0.000 1.094 221 E HN 0.569 nan 8.360 nan 0.000 0.402 222 K N 1.623 121.955 120.400 -0.113 0.000 2.711 222 K HA 0.250 4.744 4.320 0.290 0.000 0.294 222 K C -1.165 175.391 176.600 -0.074 0.000 1.037 222 K CA -1.087 55.121 56.287 -0.133 0.000 0.858 222 K CB 0.691 33.095 32.500 -0.161 0.000 1.521 222 K HN 0.258 nan 8.250 nan 0.000 0.386 223 Q N 1.564 121.324 119.800 -0.067 0.000 2.261 223 Q HA 0.443 4.957 4.340 0.290 0.000 0.252 223 Q C -1.319 174.779 176.000 0.163 0.000 0.915 223 Q CA -0.777 55.070 55.803 0.073 0.000 0.915 223 Q CB 1.545 30.394 28.738 0.185 0.000 1.204 223 Q HN 0.448 nan 8.270 nan 0.000 0.421 224 V N 5.373 125.395 119.914 0.180 0.000 2.588 224 V HA 0.519 4.813 4.120 0.290 0.000 0.304 224 V C -0.361 175.853 176.094 0.200 0.000 1.042 224 V CA -0.601 61.858 62.300 0.265 0.000 0.877 224 V CB 1.778 33.771 31.823 0.284 0.000 0.996 224 V HN 0.889 nan 8.190 nan 0.000 0.425 225 M N 5.514 125.238 119.600 0.207 0.000 2.393 225 M HA 0.650 5.303 4.480 0.290 0.000 0.299 225 M C -1.185 175.167 176.300 0.088 0.000 1.103 225 M CA -0.373 54.993 55.300 0.110 0.000 0.910 225 M CB 2.570 35.312 32.600 0.237 0.000 1.659 225 M HN 0.467 nan 8.290 nan 0.000 0.445 226 M N 2.879 122.408 119.600 -0.120 0.000 2.259 226 M HA 0.578 5.232 4.480 0.290 0.000 0.304 226 M C -1.694 174.425 176.300 -0.300 0.000 1.019 226 M CA -0.323 54.945 55.300 -0.053 0.000 0.922 226 M CB 2.027 34.624 32.600 -0.005 0.000 1.600 226 M HN 0.471 nan 8.290 nan 0.000 0.433 227 F N 0.750 120.713 119.950 0.021 0.000 2.507 227 F HA 0.664 5.209 4.527 0.031 0.000 0.325 227 F C 0.153 175.977 175.800 0.040 0.000 1.116 227 F CA -0.717 57.310 58.000 0.046 0.000 0.930 227 F CB 2.127 41.201 39.000 0.124 0.000 1.146 227 F HN 0.421 nan 8.300 nan 0.000 0.447 228 S N 0.872 116.669 115.700 0.161 0.000 2.566 228 S HA 0.625 5.269 4.470 0.290 0.000 0.273 228 S C 0.380 175.045 174.600 0.108 0.000 1.157 228 S CA -0.110 58.159 58.200 0.116 0.000 0.938 228 S CB 1.464 64.703 63.200 0.065 0.000 1.087 228 S HN 0.793 nan 8.310 nan 0.000 0.474 229 A N 3.100 125.981 122.820 0.102 0.000 2.015 229 A HA 0.209 4.703 4.320 0.290 0.000 0.219 229 A C 0.953 178.587 177.584 0.085 0.000 1.163 229 A CA 1.243 53.335 52.037 0.092 0.000 0.646 229 A CB -0.280 18.765 19.000 0.074 0.000 0.806 229 A HN 0.666 nan 8.150 nan 0.000 0.448 230 T N -0.985 113.613 114.554 0.073 0.000 2.893 230 T HA 0.534 5.058 4.350 0.290 0.000 0.291 230 T C -1.029 173.716 174.700 0.075 0.000 1.028 230 T CA -0.341 61.800 62.100 0.068 0.000 0.995 230 T CB 1.680 70.572 68.868 0.040 0.000 1.051 230 T HN 0.038 nan 8.240 nan 0.000 0.470 231 L N 3.780 125.058 121.223 0.092 0.000 2.504 231 L HA 0.385 4.898 4.340 0.290 0.000 0.249 231 L C 0.635 177.538 176.870 0.055 0.000 1.120 231 L CA -0.224 54.677 54.840 0.102 0.000 0.997 231 L CB -0.166 42.024 42.059 0.217 0.000 1.349 231 L HN 0.795 nan 8.230 nan 0.000 0.439 232 S N 0.749 116.465 115.700 0.027 0.000 2.584 232 S HA 0.196 4.840 4.470 0.290 0.000 0.270 232 S C 0.815 175.414 174.600 -0.001 0.000 1.346 232 S CA -0.590 57.614 58.200 0.006 0.000 1.018 232 S CB 0.688 63.884 63.200 -0.006 0.000 0.899 232 S HN 0.304 nan 8.310 nan 0.000 0.542 233 K N 1.364 121.759 120.400 -0.009 0.000 3.025 233 K HA 0.167 4.661 4.320 0.290 0.000 0.260 233 K C 0.359 176.941 176.600 -0.029 0.000 1.023 233 K CA 0.297 56.575 56.287 -0.016 0.000 1.194 233 K CB -0.620 31.871 32.500 -0.015 0.000 1.094 233 K HN 0.764 nan 8.250 nan 0.000 0.460 234 E N -0.820 119.357 120.200 -0.037 0.000 2.414 234 E HA 0.174 4.698 4.350 0.290 0.000 0.208 234 E C 1.553 178.100 176.600 -0.089 0.000 0.820 234 E CA -0.032 56.333 56.400 -0.058 0.000 1.143 234 E CB 0.302 29.971 29.700 -0.051 0.000 1.150 234 E HN 0.113 nan 8.360 nan 0.000 0.540 235 I N 1.492 122.019 120.570 -0.071 0.000 2.353 235 I HA -0.177 4.167 4.170 0.290 0.000 0.248 235 I C 2.151 178.210 176.117 -0.096 0.000 1.119 235 I CA 0.656 61.901 61.300 -0.092 0.000 1.417 235 I CB -0.147 37.826 38.000 -0.045 0.000 1.078 235 I HN 0.039 nan 8.210 nan 0.000 0.421 236 R N 0.772 121.239 120.500 -0.055 0.000 2.103 236 R HA -0.145 4.369 4.340 0.290 0.000 0.242 236 R C -0.230 176.028 176.300 -0.071 0.000 1.142 236 R CA 1.656 57.731 56.100 -0.042 0.000 0.960 236 R CB -2.314 27.976 30.300 -0.017 0.000 0.858 236 R HN 0.359 nan 8.270 nan 0.000 0.439 237 P HA -0.018 nan 4.420 nan 0.000 0.212 237 P C 1.628 178.824 177.300 -0.172 0.000 1.179 237 P CA 0.691 63.729 63.100 -0.104 0.000 0.898 237 P CB -0.112 31.533 31.700 -0.092 0.000 0.775 238 V N -0.456 119.299 119.914 -0.265 0.000 2.527 238 V HA -0.309 3.985 4.120 0.290 0.000 0.255 238 V C 2.415 178.161 176.094 -0.580 0.000 1.081 238 V CA 1.846 63.836 62.300 -0.517 0.000 1.092 238 V CB -1.690 29.731 31.823 -0.670 0.000 0.673 238 V HN 0.231 nan 8.190 nan 0.000 0.470 239 C N -0.614 118.498 119.300 -0.314 0.000 2.457 239 C HA -0.042 4.592 4.460 0.290 0.000 0.278 239 C C 2.860 177.801 174.990 -0.082 0.000 1.309 239 C CA 0.240 59.159 59.018 -0.164 0.000 1.735 239 C CB -1.063 26.624 27.740 -0.089 0.000 1.992 239 C HN 0.480 nan 8.230 nan 0.000 0.493 240 R N 1.465 121.916 120.500 -0.082 0.000 2.105 240 R HA -0.143 4.371 4.340 0.290 0.000 0.239 240 R C 2.143 178.432 176.300 -0.017 0.000 1.135 240 R CA 1.195 57.274 56.100 -0.034 0.000 0.967 240 R CB -0.635 29.645 30.300 -0.033 0.000 0.861 240 R HN 0.624 nan 8.270 nan 0.000 0.442 241 K N -0.087 120.278 120.400 -0.059 0.000 2.031 241 K HA -0.039 4.455 4.320 0.290 0.000 0.205 241 K C 2.089 178.731 176.600 0.070 0.000 1.049 241 K CA 1.075 57.360 56.287 -0.003 0.000 0.939 241 K CB -0.045 32.413 32.500 -0.071 0.000 0.717 241 K HN 0.117 nan 8.250 nan 0.000 0.438 242 F N 0.582 120.304 119.950 -0.380 0.000 2.187 242 F HA 0.068 4.755 4.527 0.266 0.000 0.295 242 F C 1.302 177.016 175.800 -0.143 0.000 1.091 242 F CA -0.163 57.520 58.000 -0.529 0.000 1.308 242 F CB 0.197 38.899 39.000 -0.497 0.000 1.030 242 F HN -0.026 nan 8.300 nan 0.000 0.487 243 M N -0.316 119.353 119.600 0.114 0.000 2.598 243 M HA 0.174 4.828 4.480 0.290 0.000 0.317 243 M C 0.671 177.000 176.300 0.048 0.000 1.201 243 M CA -0.651 54.697 55.300 0.079 0.000 0.971 243 M CB 1.846 34.482 32.600 0.061 0.000 1.657 243 M HN -0.103 nan 8.290 nan 0.000 0.470 244 Q N 0.755 120.579 119.800 0.040 0.000 2.042 244 Q HA 0.088 4.602 4.340 0.290 0.000 0.194 244 Q C -0.103 175.915 176.000 0.031 0.000 0.978 244 Q CA 1.473 57.298 55.803 0.036 0.000 0.828 244 Q CB 0.445 29.204 28.738 0.036 0.000 0.901 244 Q HN 0.628 nan 8.270 nan 0.000 0.461 245 D N 0.800 121.216 120.400 0.027 0.000 2.968 245 D HA 0.192 5.006 4.640 0.290 0.000 0.301 245 D C -2.326 173.984 176.300 0.016 0.000 1.226 245 D CA -1.169 52.844 54.000 0.022 0.000 0.746 245 D CB 0.987 41.802 40.800 0.024 0.000 1.278 245 D HN 0.103 nan 8.370 nan 0.000 0.544 246 P HA 0.063 nan 4.420 nan 0.000 0.268 246 P C 0.101 177.390 177.300 -0.019 0.000 1.208 246 P CA -0.332 62.763 63.100 -0.008 0.000 0.777 246 P CB 0.882 32.568 31.700 -0.023 0.000 0.875 247 M N 1.913 121.493 119.600 -0.034 0.000 2.146 247 M HA 0.169 4.823 4.480 0.290 0.000 0.352 247 M C 0.551 176.797 176.300 -0.090 0.000 1.343 247 M CA 0.379 55.655 55.300 -0.039 0.000 1.115 247 M CB 0.004 32.583 32.600 -0.035 0.000 1.657 247 M HN 0.333 nan 8.290 nan 0.000 0.471 248 E N 4.443 124.595 120.200 -0.080 0.000 2.081 248 E HA 0.462 4.986 4.350 0.290 0.000 0.276 248 E C -0.830 175.634 176.600 -0.228 0.000 0.950 248 E CA -0.249 56.041 56.400 -0.183 0.000 0.776 248 E CB 1.332 31.006 29.700 -0.044 0.000 1.094 248 E HN 0.554 nan 8.360 nan 0.000 0.402 249 I N 3.626 123.960 120.570 -0.392 0.000 2.382 249 I HA 0.263 4.606 4.170 0.290 0.000 0.286 249 I C -0.771 175.091 176.117 -0.426 0.000 1.002 249 I CA -0.664 60.477 61.300 -0.265 0.000 1.135 249 I CB 0.762 38.672 38.000 -0.149 0.000 1.288 249 I HN 0.399 nan 8.210 nan 0.000 0.448 250 F N 6.243 126.195 119.950 0.004 0.000 2.311 250 F HA 0.373 5.097 4.527 0.329 0.000 0.371 250 F C 0.211 176.026 175.800 0.025 0.000 1.083 250 F CA -0.756 57.251 58.000 0.011 0.000 1.113 250 F CB 0.960 39.964 39.000 0.007 0.000 1.349 250 F HN 0.072 nan 8.300 nan 0.000 0.470 251 V N 2.708 122.710 119.914 0.147 0.000 2.775 251 V HA 0.062 4.356 4.120 0.290 0.000 0.299 251 V C 0.334 176.507 176.094 0.130 0.000 1.062 251 V CA -0.753 61.621 62.300 0.123 0.000 1.063 251 V CB 0.855 32.737 31.823 0.099 0.000 0.994 251 V HN 0.715 nan 8.190 nan 0.000 0.483 252 D N 2.750 123.212 120.400 0.103 0.000 2.169 252 D HA -0.024 4.789 4.640 0.290 0.000 0.253 252 D C 0.110 176.458 176.300 0.080 0.000 1.257 252 D CA -0.047 54.005 54.000 0.086 0.000 0.976 252 D CB 0.151 40.990 40.800 0.065 0.000 1.195 252 D HN 0.680 nan 8.370 nan 0.000 0.534 253 D N -1.483 118.956 120.400 0.065 0.000 3.068 253 D HA 0.080 4.894 4.640 0.290 0.000 0.327 253 D C 0.321 176.651 176.300 0.050 0.000 1.361 253 D CA 0.045 54.079 54.000 0.058 0.000 0.877 253 D CB -0.215 40.617 40.800 0.052 0.000 1.088 253 D HN 0.870 nan 8.370 nan 0.000 0.489 254 E N 0.649 120.880 120.200 0.052 0.000 5.279 254 E HA -0.403 4.121 4.350 0.290 0.000 0.177 254 E C -0.099 176.529 176.600 0.047 0.000 1.169 254 E CA 2.207 58.635 56.400 0.047 0.000 1.892 254 E CB -2.782 26.940 29.700 0.038 0.000 1.841 254 E HN 0.533 nan 8.360 nan 0.000 0.361 255 T N -0.472 114.111 114.554 0.048 0.000 2.481 255 T HA -0.177 4.347 4.350 0.290 0.000 0.509 255 T C -0.223 174.511 174.700 0.057 0.000 0.816 255 T CA 1.699 63.829 62.100 0.050 0.000 2.695 255 T CB -1.392 67.502 68.868 0.043 0.000 1.693 255 T HN 0.820 nan 8.240 nan 0.000 0.491 256 K N 1.439 121.882 120.400 0.071 0.000 2.210 256 K HA 0.798 5.292 4.320 0.290 0.000 0.256 256 K C -0.643 176.030 176.600 0.121 0.000 0.854 256 K CA -1.127 55.210 56.287 0.084 0.000 0.706 256 K CB 0.903 33.444 32.500 0.068 0.000 1.474 256 K HN 0.571 nan 8.250 nan 0.000 0.371 257 L N 1.103 122.401 121.223 0.126 0.000 2.238 257 L HA -0.142 4.372 4.340 0.290 0.000 0.705 257 L C -1.235 175.762 176.870 0.212 0.000 1.112 257 L CA -0.097 54.838 54.840 0.158 0.000 1.413 257 L CB -1.769 40.419 42.059 0.216 0.000 2.179 257 L HN 0.951 nan 8.230 nan 0.000 0.982 258 T N -1.116 113.462 114.554 0.040 0.000 2.923 258 T HA 0.756 5.280 4.350 0.290 0.000 0.311 258 T C 0.027 174.551 174.700 -0.293 0.000 1.183 258 T CA -0.913 61.187 62.100 -0.001 0.000 1.020 258 T CB 2.182 71.199 68.868 0.248 0.000 1.165 258 T HN 0.296 nan 8.240 nan 0.000 0.482 259 L N 1.154 122.054 121.223 -0.538 0.000 3.141 259 L HA 0.327 4.841 4.340 0.290 0.000 0.267 259 L C 0.258 177.136 176.870 0.013 0.000 1.281 259 L CA -0.659 54.002 54.840 -0.298 0.000 1.037 259 L CB -0.433 41.346 42.059 -0.467 0.000 1.407 259 L HN 0.758 nan 8.230 nan 0.000 0.566 260 H N 1.000 120.088 119.070 0.029 0.000 2.767 260 H HA 0.388 5.117 4.556 0.289 0.000 0.316 260 H C 1.128 176.483 175.328 0.044 0.000 1.059 260 H CA 0.440 56.534 56.048 0.077 0.000 1.461 260 H CB 1.050 30.878 29.762 0.110 0.000 1.475 260 H HN 0.338 nan 8.280 nan 0.000 0.531 261 G N 3.932 112.465 108.800 -0.444 0.000 2.198 261 G HA2 -0.238 3.896 3.960 0.290 0.000 0.257 261 G HA3 -0.238 3.896 3.960 0.290 0.000 0.257 261 G C -0.692 174.127 174.900 -0.136 0.000 1.042 261 G CA 0.331 45.214 45.100 -0.362 0.000 0.791 261 G HN 0.640 nan 8.290 nan 0.000 0.502 262 L N 0.058 121.230 121.223 -0.085 0.000 2.365 262 L HA 0.598 5.112 4.340 0.290 0.000 0.273 262 L C -0.099 176.725 176.870 -0.076 0.000 1.000 262 L CA -0.931 53.877 54.840 -0.054 0.000 0.819 262 L CB 1.830 43.859 42.059 -0.050 0.000 1.284 262 L HN 0.147 nan 8.230 nan 0.000 0.418 263 Q N 4.226 123.982 119.800 -0.074 0.000 2.294 263 Q HA 0.377 4.890 4.340 0.290 0.000 0.257 263 Q C -1.187 174.644 176.000 -0.282 0.000 0.955 263 Q CA -0.047 55.649 55.803 -0.178 0.000 0.936 263 Q CB 1.284 30.000 28.738 -0.038 0.000 1.188 263 Q HN 0.541 nan 8.270 nan 0.000 0.420 264 Q N 2.598 122.109 119.800 -0.481 0.000 2.304 264 Q HA 0.603 5.117 4.340 0.290 0.000 0.270 264 Q C -1.194 174.482 176.000 -0.540 0.000 1.035 264 Q CA -0.485 55.117 55.803 -0.334 0.000 0.781 264 Q CB 1.840 30.519 28.738 -0.099 0.000 1.261 264 Q HN 0.469 nan 8.270 nan 0.000 0.444 265 Y N 0.426 120.749 120.300 0.038 0.000 2.644 265 Y HA 0.585 5.309 4.550 0.290 0.000 0.338 265 Y C -0.907 175.068 175.900 0.125 0.000 1.119 265 Y CA -1.159 56.961 58.100 0.033 0.000 1.060 265 Y CB 1.544 39.968 38.460 -0.060 0.000 1.294 265 Y HN 0.624 nan 8.280 nan 0.000 0.472 266 Y N -1.953 118.498 120.300 0.251 0.000 2.588 266 Y HA 0.896 5.620 4.550 0.290 0.000 0.343 266 Y C -2.116 173.893 175.900 0.182 0.000 1.065 266 Y CA -1.750 56.473 58.100 0.205 0.000 1.038 266 Y CB 1.139 39.690 38.460 0.151 0.000 1.297 266 Y HN 0.324 nan 8.280 nan 0.000 0.467 267 V N 2.700 122.816 119.914 0.336 0.000 2.577 267 V HA 0.416 4.710 4.120 0.290 0.000 0.303 267 V C -0.833 175.377 176.094 0.194 0.000 1.042 267 V CA -1.327 61.054 62.300 0.136 0.000 0.872 267 V CB 1.742 33.596 31.823 0.052 0.000 0.998 267 V HN 0.748 nan 8.190 nan 0.000 0.423 268 K N 6.167 126.662 120.400 0.159 0.000 2.227 268 K HA 0.839 5.333 4.320 0.290 0.000 0.280 268 K C -0.759 175.818 176.600 -0.038 0.000 1.041 268 K CA -0.332 56.018 56.287 0.105 0.000 0.905 268 K CB 1.222 33.811 32.500 0.148 0.000 1.068 268 K HN 0.698 nan 8.250 nan 0.000 0.470 269 L N -1.054 120.113 121.223 -0.094 0.000 2.794 269 L HA 0.545 5.059 4.340 0.290 0.000 0.261 269 L C -1.461 175.330 176.870 -0.132 0.000 0.989 269 L CA -1.457 53.293 54.840 -0.150 0.000 0.900 269 L CB 1.336 43.224 42.059 -0.286 0.000 1.473 269 L HN 0.183 nan 8.230 nan 0.000 0.414 270 K N 0.923 121.258 120.400 -0.107 0.000 2.202 270 K HA 0.228 4.722 4.320 0.290 0.000 0.264 270 K C 0.452 176.993 176.600 -0.099 0.000 1.010 270 K CA -0.030 56.209 56.287 -0.079 0.000 0.940 270 K CB 0.661 33.129 32.500 -0.053 0.000 0.983 270 K HN 0.646 nan 8.250 nan 0.000 0.475 271 D N 0.612 120.972 120.400 -0.067 0.000 2.228 271 D HA -0.216 4.598 4.640 0.290 0.000 0.203 271 D C 1.232 177.512 176.300 -0.034 0.000 0.988 271 D CA 0.971 54.936 54.000 -0.058 0.000 0.864 271 D CB 0.009 40.807 40.800 -0.004 0.000 0.928 271 D HN 0.505 nan 8.370 nan 0.000 0.469 272 N N 0.955 119.637 118.700 -0.029 0.000 2.348 272 N HA -0.177 4.737 4.740 0.290 0.000 0.185 272 N C 1.071 176.564 175.510 -0.027 0.000 1.019 272 N CA 0.942 53.983 53.050 -0.017 0.000 0.880 272 N CB 0.249 38.724 38.487 -0.020 0.000 0.965 272 N HN 0.371 nan 8.380 nan 0.000 0.437 273 E N -0.278 119.881 120.200 -0.068 0.000 2.290 273 E HA 0.063 4.586 4.350 0.290 0.000 0.197 273 E C 1.672 178.204 176.600 -0.113 0.000 0.948 273 E CA -0.124 56.223 56.400 -0.089 0.000 0.895 273 E CB 0.208 29.831 29.700 -0.129 0.000 0.865 273 E HN 0.231 nan 8.360 nan 0.000 0.486 274 K N 1.273 121.559 120.400 -0.191 0.000 2.066 274 K HA -0.251 4.242 4.320 0.290 0.000 0.221 274 K C 1.856 178.554 176.600 0.163 0.000 1.056 274 K CA 1.887 58.043 56.287 -0.218 0.000 0.950 274 K CB -0.269 31.972 32.500 -0.431 0.000 0.726 274 K HN 0.053 nan 8.250 nan 0.000 0.456 275 N N 0.635 119.507 118.700 0.287 0.000 2.069 275 N HA -0.165 4.749 4.740 0.290 0.000 0.191 275 N C 1.778 177.541 175.510 0.422 0.000 1.031 275 N CA 1.449 54.767 53.050 0.446 0.000 0.852 275 N CB -0.298 38.370 38.487 0.300 0.000 1.018 275 N HN 0.292 nan 8.380 nan 0.000 0.423 276 R N 0.690 121.298 120.500 0.179 0.000 2.081 276 R HA -0.070 4.443 4.340 0.290 0.000 0.235 276 R C 2.126 178.516 176.300 0.151 0.000 1.131 276 R CA 1.070 57.246 56.100 0.127 0.000 0.960 276 R CB -0.227 30.093 30.300 0.033 0.000 0.856 276 R HN 0.093 nan 8.270 nan 0.000 0.436 277 K N 1.553 121.994 120.400 0.070 0.000 1.985 277 K HA -0.139 4.354 4.320 0.290 0.000 0.210 277 K C 1.986 178.676 176.600 0.149 0.000 1.047 277 K CA 1.144 57.448 56.287 0.028 0.000 0.932 277 K CB -0.686 31.685 32.500 -0.215 0.000 0.716 277 K HN 0.054 nan 8.250 nan 0.000 0.439 278 L N 0.158 121.523 121.223 0.237 0.000 2.021 278 L HA -0.145 4.369 4.340 0.290 0.000 0.215 278 L C 2.055 178.834 176.870 -0.152 0.000 1.074 278 L CA 1.898 56.766 54.840 0.047 0.000 0.760 278 L CB -0.719 41.356 42.059 0.027 0.000 0.889 278 L HN 0.261 nan 8.230 nan 0.000 0.433 279 F N -0.132 119.790 119.950 -0.046 0.000 2.186 279 F HA -0.180 4.521 4.527 0.290 0.000 0.299 279 F C 2.334 178.167 175.800 0.054 0.000 1.090 279 F CA 1.507 59.489 58.000 -0.032 0.000 1.307 279 F CB -0.485 38.547 39.000 0.054 0.000 1.019 279 F HN 0.183 nan 8.300 nan 0.000 0.489 280 D N 0.358 120.896 120.400 0.230 0.000 2.097 280 D HA -0.159 4.655 4.640 0.290 0.000 0.195 280 D C 2.479 178.868 176.300 0.148 0.000 0.989 280 D CA 1.211 55.313 54.000 0.171 0.000 0.827 280 D CB -0.588 40.283 40.800 0.119 0.000 0.966 280 D HN 0.227 nan 8.370 nan 0.000 0.456 281 L N 0.441 121.740 121.223 0.127 0.000 2.042 281 L HA -0.164 4.349 4.340 0.290 0.000 0.210 281 L C 2.581 179.544 176.870 0.156 0.000 1.076 281 L CA 0.707 55.639 54.840 0.154 0.000 0.749 281 L CB -0.366 41.832 42.059 0.232 0.000 0.893 281 L HN 0.044 nan 8.230 nan 0.000 0.432 282 L N -0.682 120.562 121.223 0.036 0.000 2.265 282 L HA -0.201 4.313 4.340 0.290 0.000 0.215 282 L C 1.980 179.050 176.870 0.334 0.000 1.117 282 L CA 0.740 55.624 54.840 0.074 0.000 0.782 282 L CB -0.467 41.367 42.059 -0.376 0.000 0.914 282 L HN 0.295 nan 8.230 nan 0.000 0.441 283 D N -0.769 119.798 120.400 0.278 0.000 2.162 283 D HA -0.079 4.735 4.640 0.290 0.000 0.205 283 D C 2.273 178.698 176.300 0.210 0.000 0.964 283 D CA 0.934 55.099 54.000 0.274 0.000 0.847 283 D CB 0.145 41.090 40.800 0.241 0.000 0.988 283 D HN 0.063 nan 8.370 nan 0.000 0.480 284 V N 1.371 121.398 119.914 0.187 0.000 2.256 284 V HA -0.080 4.214 4.120 0.290 0.000 0.240 284 V C 1.505 177.712 176.094 0.188 0.000 1.036 284 V CA 0.617 63.010 62.300 0.154 0.000 1.008 284 V CB -0.442 31.454 31.823 0.122 0.000 0.648 284 V HN 0.107 nan 8.190 nan 0.000 0.453 285 L N 0.953 122.315 121.223 0.231 0.000 2.499 285 L HA 0.056 4.570 4.340 0.290 0.000 0.281 285 L C 0.256 177.366 176.870 0.401 0.000 1.234 285 L CA 0.610 55.629 54.840 0.298 0.000 0.839 285 L CB -0.147 42.070 42.059 0.264 0.000 1.104 285 L HN 0.401 nan 8.230 nan 0.000 0.500 286 E N 2.025 122.470 120.200 0.408 0.000 2.202 286 E HA 0.687 5.211 4.350 0.290 0.000 0.272 286 E C -1.226 175.628 176.600 0.423 0.000 0.951 286 E CA -0.480 56.072 56.400 0.252 0.000 0.813 286 E CB 2.053 31.820 29.700 0.111 0.000 1.151 286 E HN 0.382 nan 8.360 nan 0.000 0.398 287 F N -1.022 119.006 119.950 0.129 0.000 2.744 287 F HA 0.352 5.053 4.527 0.290 0.000 0.311 287 F C -0.387 175.451 175.800 0.063 0.000 1.144 287 F CA -0.906 57.169 58.000 0.125 0.000 0.938 287 F CB 0.774 39.869 39.000 0.158 0.000 1.292 287 F HN 0.263 nan 8.300 nan 0.000 0.444 288 N N -0.567 118.261 118.700 0.213 0.000 2.387 288 N HA 0.157 5.071 4.740 0.290 0.000 0.176 288 N C -0.722 174.914 175.510 0.210 0.000 1.022 288 N CA 0.298 53.404 53.050 0.094 0.000 0.883 288 N CB 0.390 38.911 38.487 0.057 0.000 1.019 288 N HN 0.525 nan 8.380 nan 0.000 0.435 289 Q N 0.477 120.494 119.800 0.361 0.000 2.386 289 Q HA 0.404 4.918 4.340 0.290 0.000 0.274 289 Q C -1.781 174.408 176.000 0.315 0.000 1.011 289 Q CA -0.416 55.598 55.803 0.351 0.000 0.867 289 Q CB 3.318 32.128 28.738 0.120 0.000 1.409 289 Q HN -0.130 nan 8.270 nan 0.000 0.395 290 V N 1.394 121.439 119.914 0.219 0.000 2.864 290 V HA 0.644 4.937 4.120 0.290 0.000 0.314 290 V C -0.795 175.325 176.094 0.043 0.000 1.073 290 V CA -0.663 61.626 62.300 -0.019 0.000 0.956 290 V CB 2.297 33.885 31.823 -0.392 0.000 1.023 290 V HN 0.542 nan 8.190 nan 0.000 0.435 291 V N 4.631 124.528 119.914 -0.029 0.000 2.525 291 V HA 0.535 4.829 4.120 0.290 0.000 0.299 291 V C -0.624 175.347 176.094 -0.205 0.000 1.034 291 V CA -0.334 61.858 62.300 -0.180 0.000 0.863 291 V CB 1.716 33.442 31.823 -0.161 0.000 0.999 291 V HN 0.645 nan 8.190 nan 0.000 0.423 292 I N 4.857 125.223 120.570 -0.339 0.000 2.362 292 I HA 0.494 4.838 4.170 0.290 0.000 0.289 292 I C -0.957 174.928 176.117 -0.386 0.000 0.994 292 I CA -0.294 60.859 61.300 -0.245 0.000 1.158 292 I CB 1.590 39.411 38.000 -0.299 0.000 1.315 292 I HN 0.402 nan 8.210 nan 0.000 0.451 293 F N 6.188 126.095 119.950 -0.071 0.000 2.415 293 F HA 0.521 5.221 4.527 0.289 0.000 0.348 293 F C 0.417 176.201 175.800 -0.027 0.000 1.119 293 F CA -0.645 57.315 58.000 -0.067 0.000 1.069 293 F CB 1.592 40.550 39.000 -0.069 0.000 1.124 293 F HN 0.177 nan 8.300 nan 0.000 0.472 294 V N 0.989 120.971 119.914 0.113 0.000 3.166 294 V HA 0.540 4.833 4.120 0.290 0.000 0.317 294 V C 0.478 176.633 176.094 0.101 0.000 1.136 294 V CA -0.972 61.386 62.300 0.097 0.000 1.035 294 V CB 1.911 33.714 31.823 -0.033 0.000 1.110 294 V HN 0.804 nan 8.190 nan 0.000 0.450 295 K N 1.136 121.592 120.400 0.093 0.000 2.098 295 K HA 0.206 4.700 4.320 0.290 0.000 0.203 295 K C 0.970 177.589 176.600 0.031 0.000 1.051 295 K CA 1.026 57.350 56.287 0.063 0.000 0.957 295 K CB -0.179 32.360 32.500 0.064 0.000 0.738 295 K HN 0.929 nan 8.250 nan 0.000 0.447 296 S N -0.636 115.072 115.700 0.014 0.000 2.798 296 S HA 0.325 4.969 4.470 0.290 0.000 0.312 296 S C 1.047 175.615 174.600 -0.054 0.000 1.122 296 S CA -0.835 57.356 58.200 -0.016 0.000 0.949 296 S CB 1.611 64.799 63.200 -0.019 0.000 1.235 296 S HN -0.102 nan 8.310 nan 0.000 0.552 297 V N 1.280 121.136 119.914 -0.096 0.000 2.407 297 V HA -0.071 4.223 4.120 0.290 0.000 0.245 297 V C 2.910 178.838 176.094 -0.277 0.000 1.041 297 V CA 1.744 63.901 62.300 -0.237 0.000 1.040 297 V CB -0.796 30.863 31.823 -0.273 0.000 0.671 297 V HN 0.931 nan 8.190 nan 0.000 0.455 298 Q N 0.605 120.304 119.800 -0.167 0.000 2.096 298 Q HA -0.223 4.291 4.340 0.290 0.000 0.204 298 Q C 2.406 178.344 176.000 -0.105 0.000 0.982 298 Q CA 1.725 57.452 55.803 -0.127 0.000 0.850 298 Q CB -0.181 28.513 28.738 -0.073 0.000 0.901 298 Q HN 0.510 nan 8.270 nan 0.000 0.422 299 R N -0.220 120.233 120.500 -0.079 0.000 2.075 299 R HA -0.098 4.416 4.340 0.290 0.000 0.232 299 R C 2.578 178.806 176.300 -0.119 0.000 1.126 299 R CA 1.131 57.191 56.100 -0.066 0.000 0.963 299 R CB -1.313 28.977 30.300 -0.016 0.000 0.858 299 R HN 0.385 nan 8.270 nan 0.000 0.435 300 C N 1.051 120.276 119.300 -0.125 0.000 2.432 300 C HA -0.041 4.593 4.460 0.290 0.000 0.277 300 C C 2.722 177.647 174.990 -0.109 0.000 1.249 300 C CA 0.459 59.403 59.018 -0.124 0.000 1.725 300 C CB -0.985 26.713 27.740 -0.070 0.000 2.028 300 C HN 0.399 nan 8.230 nan 0.000 0.477 301 I N 1.183 121.671 120.570 -0.136 0.000 2.286 301 I HA -0.171 4.172 4.170 0.290 0.000 0.248 301 I C 2.793 178.875 176.117 -0.059 0.000 1.115 301 I CA 1.631 62.877 61.300 -0.090 0.000 1.392 301 I CB -0.480 37.433 38.000 -0.144 0.000 1.065 301 I HN 0.456 nan 8.210 nan 0.000 0.418 302 A N 0.494 123.272 122.820 -0.070 0.000 1.872 302 A HA -0.171 4.323 4.320 0.290 0.000 0.214 302 A C 2.206 179.765 177.584 -0.042 0.000 1.187 302 A CA 1.194 53.206 52.037 -0.043 0.000 0.614 302 A CB -0.776 18.202 19.000 -0.035 0.000 0.826 302 A HN 0.333 nan 8.150 nan 0.000 0.442 303 L N -0.046 121.118 121.223 -0.098 0.000 2.017 303 L HA -0.075 4.438 4.340 0.290 0.000 0.208 303 L C 2.720 179.540 176.870 -0.084 0.000 1.073 303 L CA 2.239 56.998 54.840 -0.135 0.000 0.745 303 L CB -0.878 40.974 42.059 -0.345 0.000 0.894 303 L HN 0.363 nan 8.230 nan 0.000 0.432 304 A N -1.036 121.728 122.820 -0.092 0.000 1.865 304 A HA -0.329 4.164 4.320 0.290 0.000 0.217 304 A C 2.329 179.922 177.584 0.015 0.000 1.191 304 A CA 2.084 54.090 52.037 -0.051 0.000 0.623 304 A CB -0.915 18.059 19.000 -0.043 0.000 0.826 304 A HN 0.670 nan 8.150 nan 0.000 0.444 305 Q N -0.833 118.979 119.800 0.020 0.000 2.061 305 Q HA -0.221 4.293 4.340 0.290 0.000 0.204 305 Q C 2.040 178.086 176.000 0.076 0.000 0.984 305 Q CA 1.966 57.795 55.803 0.044 0.000 0.846 305 Q CB -0.294 28.461 28.738 0.028 0.000 0.902 305 Q HN 0.566 nan 8.270 nan 0.000 0.421 306 L N 0.693 121.966 121.223 0.082 0.000 2.046 306 L HA -0.166 4.348 4.340 0.290 0.000 0.208 306 L C 2.092 179.120 176.870 0.264 0.000 1.077 306 L CA 1.623 56.545 54.840 0.136 0.000 0.747 306 L CB -0.569 41.571 42.059 0.135 0.000 0.896 306 L HN 0.298 nan 8.230 nan 0.000 0.432 307 L N -1.804 119.578 121.223 0.266 0.000 2.056 307 L HA -0.172 4.342 4.340 0.290 0.000 0.207 307 L C 2.485 179.561 176.870 0.343 0.000 1.078 307 L CA 0.891 55.940 54.840 0.348 0.000 0.749 307 L CB -0.656 41.439 42.059 0.060 0.000 0.901 307 L HN 0.101 nan 8.230 nan 0.000 0.433 308 V N 0.050 120.086 119.914 0.205 0.000 2.343 308 V HA -0.277 4.017 4.120 0.290 0.000 0.247 308 V C 2.295 178.477 176.094 0.146 0.000 1.051 308 V CA 1.839 64.240 62.300 0.168 0.000 1.036 308 V CB -0.404 31.489 31.823 0.116 0.000 0.654 308 V HN 0.480 nan 8.190 nan 0.000 0.451 309 E N -0.582 119.698 120.200 0.134 0.000 2.347 309 E HA -0.142 4.382 4.350 0.290 0.000 0.196 309 E C 1.373 178.033 176.600 0.099 0.000 1.008 309 E CA 0.434 56.891 56.400 0.095 0.000 0.852 309 E CB -0.002 29.741 29.700 0.071 0.000 0.783 309 E HN 0.523 nan 8.360 nan 0.000 0.505 310 Q N 0.683 120.591 119.800 0.180 0.000 2.242 310 Q HA 0.084 4.598 4.340 0.290 0.000 0.246 310 Q C -0.689 175.314 176.000 0.006 0.000 0.883 310 Q CA -0.142 55.764 55.803 0.172 0.000 0.984 310 Q CB -0.015 28.997 28.738 0.457 0.000 1.096 310 Q HN 0.220 nan 8.270 nan 0.000 0.452 311 N N 0.255 118.957 118.700 0.004 0.000 2.714 311 N HA -0.216 4.698 4.740 0.290 0.000 0.252 311 N C -1.144 174.263 175.510 -0.172 0.000 1.014 311 N CA 0.619 53.623 53.050 -0.076 0.000 0.735 311 N CB -1.683 36.720 38.487 -0.140 0.000 0.924 311 N HN 0.278 nan 8.380 nan 0.000 0.540 312 F N -0.515 119.498 119.950 0.105 0.000 2.531 312 F HA 0.306 5.007 4.527 0.290 0.000 0.333 312 F C -2.020 173.833 175.800 0.088 0.000 1.292 312 F CA -2.320 55.733 58.000 0.088 0.000 1.184 312 F CB 1.373 40.416 39.000 0.072 0.000 1.426 312 F HN -0.198 nan 8.300 nan 0.000 0.559 313 P HA -0.050 nan 4.420 nan 0.000 0.252 313 P C -0.615 176.838 177.300 0.255 0.000 1.147 313 P CA 0.662 63.919 63.100 0.262 0.000 0.779 313 P CB 0.430 32.332 31.700 0.337 0.000 0.733 314 A N 4.086 127.021 122.820 0.192 0.000 2.520 314 A HA 0.713 5.207 4.320 0.290 0.000 0.298 314 A C -0.691 176.941 177.584 0.079 0.000 1.051 314 A CA -0.663 51.446 52.037 0.120 0.000 0.690 314 A CB 1.044 20.064 19.000 0.034 0.000 1.281 314 A HN 0.511 nan 8.150 nan 0.000 0.402 315 I N -0.360 120.225 120.570 0.025 0.000 2.607 315 I HA 0.910 5.254 4.170 0.290 0.000 0.305 315 I C 0.063 176.134 176.117 -0.076 0.000 0.995 315 I CA -0.705 60.598 61.300 0.006 0.000 1.148 315 I CB 2.042 40.073 38.000 0.052 0.000 1.323 315 I HN 0.878 nan 8.210 nan 0.000 0.461 316 A N 6.732 129.531 122.820 -0.036 0.000 2.330 316 A HA 0.865 5.359 4.320 0.290 0.000 0.327 316 A C -0.602 176.943 177.584 -0.064 0.000 1.155 316 A CA -0.573 51.443 52.037 -0.035 0.000 0.803 316 A CB 0.568 19.604 19.000 0.059 0.000 1.208 316 A HN 0.752 nan 8.150 nan 0.000 0.477 317 I N 3.469 123.980 120.570 -0.098 0.000 2.503 317 I HA 0.294 4.638 4.170 0.290 0.000 0.282 317 I C -0.982 175.060 176.117 -0.126 0.000 1.059 317 I CA -0.421 60.783 61.300 -0.160 0.000 1.081 317 I CB 1.632 39.549 38.000 -0.139 0.000 1.210 317 I HN 0.990 nan 8.210 nan 0.000 0.450 318 H N 3.747 122.760 119.070 -0.094 0.000 2.747 318 H HA 0.459 5.189 4.556 0.290 0.000 0.371 318 H C 0.575 175.853 175.328 -0.083 0.000 1.161 318 H CA -1.419 54.575 56.048 -0.091 0.000 1.167 318 H CB 0.903 30.622 29.762 -0.071 0.000 1.732 318 H HN 0.462 nan 8.280 nan 0.000 0.544 319 R N 0.918 121.454 120.500 0.061 0.000 2.417 319 R HA -0.045 4.469 4.340 0.290 0.000 0.220 319 R C 0.279 176.618 176.300 0.064 0.000 1.128 319 R CA 1.254 57.360 56.100 0.010 0.000 1.048 319 R CB -0.527 29.773 30.300 0.000 0.000 0.835 319 R HN 0.691 nan 8.270 nan 0.000 0.483 320 G N 1.871 110.810 108.800 0.232 0.000 4.125 320 G HA2 0.373 4.507 3.960 0.290 0.000 0.301 320 G HA3 0.373 4.507 3.960 0.290 0.000 0.301 320 G C -0.045 174.932 174.900 0.128 0.000 1.273 320 G CA -0.661 44.572 45.100 0.222 0.000 1.095 320 G HN 0.321 nan 8.290 nan 0.000 0.582 321 M N -1.439 118.148 119.600 -0.021 0.000 2.520 321 M HA 0.525 5.179 4.480 0.290 0.000 0.280 321 M C -3.049 173.237 176.300 -0.024 0.000 1.232 321 M CA -2.259 53.007 55.300 -0.056 0.000 0.892 321 M CB 1.982 34.459 32.600 -0.204 0.000 1.728 321 M HN -0.215 nan 8.290 nan 0.000 0.475 322 P HA -0.014 nan 4.420 nan 0.000 0.264 322 P C 0.012 177.315 177.300 0.004 0.000 1.183 322 P CA 0.266 63.377 63.100 0.018 0.000 0.763 322 P CB 0.628 32.335 31.700 0.012 0.000 0.807 323 Q N 1.739 121.546 119.800 0.011 0.000 2.156 323 Q HA -0.244 4.270 4.340 0.290 0.000 0.211 323 Q C 1.761 177.781 176.000 0.033 0.000 0.995 323 Q CA 1.702 57.520 55.803 0.025 0.000 0.877 323 Q CB -0.305 28.434 28.738 0.001 0.000 0.920 323 Q HN 0.627 nan 8.270 nan 0.000 0.416 324 E N 1.051 121.249 120.200 -0.004 0.000 2.058 324 E HA -0.230 4.294 4.350 0.290 0.000 0.194 324 E C 1.798 178.414 176.600 0.028 0.000 0.997 324 E CA 1.547 57.947 56.400 -0.000 0.000 0.801 324 E CB 0.126 29.808 29.700 -0.029 0.000 0.746 324 E HN 0.247 nan 8.360 nan 0.000 0.450 325 E N 0.765 120.974 120.200 0.015 0.000 2.072 325 E HA -0.121 4.403 4.350 0.290 0.000 0.191 325 E C 2.271 178.892 176.600 0.035 0.000 0.985 325 E CA 1.335 57.743 56.400 0.014 0.000 0.801 325 E CB -0.175 29.515 29.700 -0.016 0.000 0.750 325 E HN 0.159 nan 8.360 nan 0.000 0.452 326 R N -0.391 120.133 120.500 0.040 0.000 2.073 326 R HA -0.017 4.497 4.340 0.290 0.000 0.234 326 R C 2.562 179.022 176.300 0.267 0.000 1.134 326 R CA 1.475 57.631 56.100 0.093 0.000 0.952 326 R CB -0.381 29.945 30.300 0.045 0.000 0.850 326 R HN 0.229 nan 8.270 nan 0.000 0.433 327 L N -0.315 121.054 121.223 0.243 0.000 2.046 327 L HA -0.199 4.315 4.340 0.290 0.000 0.208 327 L C 2.601 179.567 176.870 0.161 0.000 1.077 327 L CA 1.311 56.266 54.840 0.191 0.000 0.747 327 L CB -0.481 41.629 42.059 0.084 0.000 0.896 327 L HN 0.259 nan 8.230 nan 0.000 0.432 328 S N -0.130 115.642 115.700 0.120 0.000 2.348 328 S HA -0.191 4.453 4.470 0.290 0.000 0.221 328 S C 2.141 176.812 174.600 0.117 0.000 1.033 328 S CA 1.233 59.490 58.200 0.095 0.000 1.010 328 S CB -0.084 63.154 63.200 0.063 0.000 0.891 328 S HN 0.293 nan 8.310 nan 0.000 0.442 329 R N -1.059 119.519 120.500 0.131 0.000 2.091 329 R HA -0.106 4.408 4.340 0.290 0.000 0.238 329 R C 2.285 178.729 176.300 0.239 0.000 1.136 329 R CA 1.762 57.948 56.100 0.144 0.000 0.959 329 R CB -0.587 29.768 30.300 0.093 0.000 0.856 329 R HN 0.567 nan 8.270 nan 0.000 0.437 330 Y N 1.705 122.089 120.300 0.139 0.000 2.200 330 Y HA -0.231 4.493 4.550 0.290 0.000 0.290 330 Y C 2.507 178.514 175.900 0.179 0.000 1.137 330 Y CA 1.423 59.640 58.100 0.195 0.000 1.163 330 Y CB -0.330 38.294 38.460 0.273 0.000 0.988 330 Y HN -0.008 nan 8.280 nan 0.000 0.518 331 Q N 0.701 120.553 119.800 0.086 0.000 2.061 331 Q HA -0.248 4.265 4.340 0.290 0.000 0.204 331 Q C 2.123 178.120 176.000 -0.004 0.000 0.984 331 Q CA 2.278 58.060 55.803 -0.034 0.000 0.846 331 Q CB -0.326 28.427 28.738 0.025 0.000 0.902 331 Q HN 0.689 nan 8.270 nan 0.000 0.421 332 Q N -0.654 119.186 119.800 0.067 0.000 2.077 332 Q HA -0.179 4.335 4.340 0.290 0.000 0.206 332 Q C 1.568 177.627 176.000 0.099 0.000 0.989 332 Q CA 1.327 57.173 55.803 0.072 0.000 0.853 332 Q CB -0.383 28.415 28.738 0.098 0.000 0.907 332 Q HN 0.271 nan 8.270 nan 0.000 0.418 333 F N 1.649 121.596 119.950 -0.006 0.000 2.704 333 F HA -0.094 4.607 4.527 0.289 0.000 0.297 333 F C 0.443 176.223 175.800 -0.034 0.000 1.305 333 F CA 0.833 58.839 58.000 0.009 0.000 1.461 333 F CB -0.151 38.879 39.000 0.049 0.000 1.115 333 F HN -0.133 nan 8.300 nan 0.000 0.580 334 K N 0.432 120.736 120.400 -0.160 0.000 2.498 334 K HA 0.153 4.647 4.320 0.290 0.000 0.207 334 K C -0.781 175.719 176.600 -0.165 0.000 1.033 334 K CA 0.013 56.172 56.287 -0.213 0.000 1.138 334 K CB 0.306 32.719 32.500 -0.144 0.000 0.860 334 K HN 0.173 nan 8.250 nan 0.000 0.490 335 D N 0.327 120.636 120.400 -0.153 0.000 2.966 335 D HA 0.333 5.147 4.640 0.290 0.000 0.222 335 D C -0.772 175.557 176.300 0.050 0.000 1.292 335 D CA -0.374 53.584 54.000 -0.069 0.000 0.907 335 D CB 1.663 42.418 40.800 -0.075 0.000 1.621 335 D HN -0.204 nan 8.370 nan 0.000 0.557 336 F N 0.514 120.414 119.950 -0.083 0.000 2.387 336 F HA -0.105 4.596 4.527 0.289 0.000 0.321 336 F C -0.274 175.502 175.800 -0.040 0.000 1.063 336 F CA -0.425 57.551 58.000 -0.041 0.000 0.877 336 F CB 0.551 39.549 39.000 -0.004 0.000 3.696 336 F HN 0.204 nan 8.300 nan 0.000 0.260 337 Q N 0.633 120.539 119.800 0.177 0.000 2.376 337 Q HA 0.243 4.757 4.340 0.290 0.000 0.206 337 Q C 1.892 177.775 176.000 -0.195 0.000 0.921 337 Q CA 1.269 57.036 55.803 -0.059 0.000 0.911 337 Q CB 0.212 28.910 28.738 -0.067 0.000 1.032 337 Q HN 0.484 nan 8.270 nan 0.000 0.510 338 R N -0.910 119.367 120.500 -0.370 0.000 2.306 338 R HA 0.188 4.702 4.340 0.290 0.000 0.183 338 R C -0.258 176.095 176.300 0.088 0.000 0.937 338 R CA -0.196 55.778 56.100 -0.210 0.000 1.118 338 R CB 0.595 30.717 30.300 -0.297 0.000 1.224 338 R HN -0.040 nan 8.270 nan 0.000 0.597 339 R N 1.017 121.534 120.500 0.029 0.000 3.529 339 R HA -0.191 4.323 4.340 0.290 0.000 0.123 339 R C -0.716 175.870 176.300 0.476 0.000 0.817 339 R CA 1.265 57.567 56.100 0.338 0.000 0.716 339 R CB -0.330 30.193 30.300 0.371 0.000 1.183 339 R HN 0.344 nan 8.270 nan 0.000 0.230 340 I N 3.301 124.134 120.570 0.439 0.000 2.569 340 I HA 0.223 4.567 4.170 0.290 0.000 0.290 340 I C -0.564 175.508 176.117 -0.075 0.000 1.088 340 I CA -1.049 60.364 61.300 0.188 0.000 1.047 340 I CB 1.871 39.878 38.000 0.012 0.000 1.237 340 I HN 0.294 nan 8.210 nan 0.000 0.421 341 L N 8.036 129.000 121.223 -0.432 0.000 2.313 341 L HA 0.605 5.119 4.340 0.290 0.000 0.283 341 L C -1.001 175.589 176.870 -0.466 0.000 1.013 341 L CA -0.364 54.039 54.840 -0.729 0.000 0.816 341 L CB 1.698 42.947 42.059 -1.350 0.000 1.236 341 L HN 0.319 nan 8.230 nan 0.000 0.419 342 V N 5.726 125.424 119.914 -0.360 0.000 2.334 342 V HA 0.886 5.180 4.120 0.290 0.000 0.281 342 V C 0.235 176.157 176.094 -0.288 0.000 1.016 342 V CA 0.034 62.143 62.300 -0.318 0.000 0.832 342 V CB 0.621 32.300 31.823 -0.240 0.000 0.999 342 V HN 1.024 nan 8.190 nan 0.000 0.439 343 A N 3.381 125.985 122.820 -0.361 0.000 2.485 343 A HA 0.796 5.290 4.320 0.290 0.000 0.292 343 A C 0.728 178.230 177.584 -0.138 0.000 1.147 343 A CA 0.183 52.057 52.037 -0.271 0.000 0.750 343 A CB 1.893 20.671 19.000 -0.369 0.000 1.331 343 A HN 0.781 nan 8.150 nan 0.000 0.419 344 T N -1.822 112.714 114.554 -0.030 0.000 3.015 344 T HA 0.331 4.855 4.350 0.290 0.000 0.250 344 T C 0.252 175.034 174.700 0.136 0.000 1.057 344 T CA 0.399 62.535 62.100 0.060 0.000 1.066 344 T CB -0.149 68.737 68.868 0.031 0.000 0.959 344 T HN 0.610 nan 8.240 nan 0.000 0.488 345 N N -0.420 118.335 118.700 0.092 0.000 5.084 345 N HA 0.290 5.204 4.740 0.290 0.000 0.168 345 N C -0.986 174.449 175.510 -0.124 0.000 1.032 345 N CA -0.420 52.694 53.050 0.107 0.000 1.105 345 N CB 0.860 39.352 38.487 0.009 0.000 1.554 345 N HN 0.086 nan 8.380 nan 0.000 0.789 346 L N 0.172 121.320 121.223 -0.124 0.000 2.630 346 L HA 0.601 5.115 4.340 0.290 0.000 0.170 346 L C -0.240 176.201 176.870 -0.716 0.000 1.724 346 L CA -0.228 54.314 54.840 -0.497 0.000 3.098 346 L CB 0.067 41.960 42.059 -0.275 0.000 2.970 346 L HN 0.380 nan 8.230 nan 0.000 0.834 347 F N -0.660 119.161 119.950 -0.214 0.000 2.482 347 F HA 0.375 5.073 4.527 0.286 0.000 0.331 347 F C 1.173 176.927 175.800 -0.076 0.000 1.115 347 F CA -0.763 57.154 58.000 -0.140 0.000 0.955 347 F CB 1.065 39.974 39.000 -0.152 0.000 1.136 347 F HN 0.341 nan 8.300 nan 0.000 0.452 348 G N 2.779 111.612 108.800 0.056 0.000 2.681 348 G HA2 -0.371 3.763 3.960 0.290 0.000 0.224 348 G HA3 -0.371 3.763 3.960 0.290 0.000 0.224 348 G C 1.667 176.580 174.900 0.021 0.000 1.100 348 G CA 1.386 46.474 45.100 -0.021 0.000 0.743 348 G HN 0.797 nan 8.290 nan 0.000 0.612 349 R N 0.435 120.986 120.500 0.084 0.000 2.294 349 R HA 0.095 4.609 4.340 0.290 0.000 0.250 349 R C 1.314 177.671 176.300 0.095 0.000 1.181 349 R CA 0.634 56.785 56.100 0.086 0.000 1.016 349 R CB -1.169 29.195 30.300 0.106 0.000 0.869 349 R HN 1.088 nan 8.270 nan 0.000 0.476 350 G N 0.902 109.769 108.800 0.112 0.000 2.733 350 G HA2 -0.213 3.921 3.960 0.290 0.000 0.686 350 G HA3 -0.213 3.921 3.960 0.290 0.000 0.686 350 G C -0.506 174.493 174.900 0.164 0.000 1.373 350 G CA -0.312 44.858 45.100 0.118 0.000 0.838 350 G HN 0.298 nan 8.290 nan 0.000 0.588 351 M N 1.665 121.367 119.600 0.169 0.000 2.408 351 M HA 0.308 4.962 4.480 0.290 0.000 0.363 351 M C 1.096 177.496 176.300 0.166 0.000 1.636 351 M CA 0.882 56.304 55.300 0.202 0.000 1.029 351 M CB -0.142 32.561 32.600 0.172 0.000 2.068 351 M HN 0.669 nan 8.290 nan 0.000 0.466 352 D N 3.606 124.120 120.400 0.191 0.000 2.538 352 D HA 0.227 5.041 4.640 0.290 0.000 0.231 352 D C -0.501 175.848 176.300 0.082 0.000 1.229 352 D CA -0.037 54.033 54.000 0.118 0.000 0.828 352 D CB -0.313 40.549 40.800 0.102 0.000 1.035 352 D HN 0.595 nan 8.370 nan 0.000 0.495 353 I N 1.669 122.300 120.570 0.102 0.000 2.361 353 I HA 0.124 4.468 4.170 0.290 0.000 0.282 353 I C 0.995 177.146 176.117 0.056 0.000 1.075 353 I CA -0.633 60.697 61.300 0.050 0.000 1.205 353 I CB 1.151 39.180 38.000 0.048 0.000 1.406 353 I HN -0.048 nan 8.210 nan 0.000 0.481 354 E N 4.870 125.101 120.200 0.051 0.000 2.149 354 E HA -0.307 4.217 4.350 0.290 0.000 0.215 354 E C 1.831 178.463 176.600 0.054 0.000 1.055 354 E CA 2.009 58.448 56.400 0.065 0.000 0.870 354 E CB -0.150 29.591 29.700 0.069 0.000 0.764 354 E HN 0.668 nan 8.360 nan 0.000 0.463 355 R N 0.539 121.055 120.500 0.027 0.000 2.316 355 R HA 0.068 4.582 4.340 0.290 0.000 0.202 355 R C 0.905 177.251 176.300 0.076 0.000 1.029 355 R CA 0.237 56.355 56.100 0.030 0.000 1.018 355 R CB -0.296 29.997 30.300 -0.011 0.000 0.888 355 R HN -0.133 nan 8.270 nan 0.000 0.471 356 V N 3.046 123.016 119.914 0.093 0.000 2.397 356 V HA 0.020 4.314 4.120 0.290 0.000 0.262 356 V C 0.159 176.341 176.094 0.146 0.000 1.047 356 V CA 0.102 62.491 62.300 0.148 0.000 1.003 356 V CB 0.693 32.626 31.823 0.183 0.000 1.037 356 V HN 0.390 nan 8.190 nan 0.000 0.480 357 N N 4.223 123.033 118.700 0.183 0.000 2.368 357 N HA 0.338 5.252 4.740 0.290 0.000 0.178 357 N C -0.124 175.489 175.510 0.172 0.000 1.076 357 N CA 0.190 53.373 53.050 0.221 0.000 0.889 357 N CB 0.552 39.230 38.487 0.318 0.000 1.040 357 N HN 0.562 nan 8.380 nan 0.000 0.463 358 I N 0.415 121.016 120.570 0.052 0.000 2.499 358 I HA 0.528 4.872 4.170 0.290 0.000 0.288 358 I C -1.150 174.859 176.117 -0.180 0.000 1.048 358 I CA -1.143 60.062 61.300 -0.159 0.000 1.062 358 I CB 2.141 39.951 38.000 -0.316 0.000 1.238 358 I HN -0.135 nan 8.210 nan 0.000 0.426 359 A N 6.529 129.209 122.820 -0.233 0.000 2.273 359 A HA 0.778 5.272 4.320 0.290 0.000 0.315 359 A C -1.141 176.295 177.584 -0.247 0.000 1.256 359 A CA -0.249 51.722 52.037 -0.110 0.000 0.851 359 A CB 0.312 19.305 19.000 -0.012 0.000 1.172 359 A HN 0.552 nan 8.150 nan 0.000 0.508 360 F N 1.734 121.627 119.950 -0.094 0.000 2.422 360 F HA 0.365 5.065 4.527 0.289 0.000 0.333 360 F C 0.780 176.542 175.800 -0.063 0.000 1.095 360 F CA -0.385 57.511 58.000 -0.173 0.000 1.038 360 F CB 1.896 40.719 39.000 -0.294 0.000 1.156 360 F HN 0.514 nan 8.300 nan 0.000 0.483 361 N N 3.260 121.996 118.700 0.060 0.000 3.114 361 N HA 0.005 4.918 4.740 0.290 0.000 0.289 361 N C 0.822 176.335 175.510 0.006 0.000 1.519 361 N CA -0.130 52.957 53.050 0.062 0.000 1.026 361 N CB -0.024 38.467 38.487 0.006 0.000 1.306 361 N HN 0.700 nan 8.380 nan 0.000 0.495 362 Y N 0.739 120.937 120.300 -0.171 0.000 2.181 362 Y HA -0.206 4.517 4.550 0.289 0.000 0.284 362 Y C -0.222 175.710 175.900 0.052 0.000 1.179 362 Y CA 1.480 59.443 58.100 -0.229 0.000 1.179 362 Y CB 0.394 38.756 38.460 -0.163 0.000 0.973 362 Y HN 0.136 nan 8.280 nan 0.000 0.519 363 D N 0.247 120.796 120.400 0.249 0.000 2.375 363 D HA 0.172 4.986 4.640 0.290 0.000 0.247 363 D C -0.919 175.452 176.300 0.119 0.000 1.061 363 D CA -0.567 53.541 54.000 0.181 0.000 0.834 363 D CB 1.598 42.519 40.800 0.203 0.000 1.247 363 D HN 0.080 nan 8.370 nan 0.000 0.489 364 M N 4.540 124.197 119.600 0.094 0.000 2.303 364 M HA 0.163 4.817 4.480 0.290 0.000 0.350 364 M C -2.224 174.102 176.300 0.044 0.000 1.518 364 M CA -0.944 54.399 55.300 0.073 0.000 1.070 364 M CB 0.444 33.079 32.600 0.059 0.000 1.910 364 M HN 0.049 nan 8.290 nan 0.000 0.458 365 P HA -0.069 nan 4.420 nan 0.000 0.264 365 P C -0.261 177.035 177.300 -0.007 0.000 1.183 365 P CA 0.254 63.344 63.100 -0.017 0.000 0.763 365 P CB 0.193 31.863 31.700 -0.049 0.000 0.807 366 E N 2.668 122.859 120.200 -0.014 0.000 2.130 366 E HA -0.228 4.296 4.350 0.290 0.000 0.196 366 E C -0.190 176.400 176.600 -0.017 0.000 0.998 366 E CA 1.270 57.664 56.400 -0.010 0.000 0.806 366 E CB -0.307 29.388 29.700 -0.008 0.000 0.738 366 E HN 0.673 nan 8.360 nan 0.000 0.459 367 D N -1.218 119.163 120.400 -0.031 0.000 2.570 367 D HA 0.107 4.921 4.640 0.290 0.000 0.244 367 D C -0.144 176.123 176.300 -0.055 0.000 1.178 367 D CA -0.529 53.448 54.000 -0.037 0.000 0.881 367 D CB 1.418 42.200 40.800 -0.030 0.000 1.453 367 D HN -0.115 nan 8.370 nan 0.000 0.447 368 S N -0.479 115.186 115.700 -0.058 0.000 2.641 368 S HA -0.094 4.550 4.470 0.290 0.000 0.239 368 S C 0.211 174.758 174.600 -0.089 0.000 0.972 368 S CA 0.864 59.018 58.200 -0.076 0.000 0.954 368 S CB -0.497 62.655 63.200 -0.080 0.000 0.767 368 S HN 0.449 nan 8.310 nan 0.000 0.539 369 D N -0.053 120.265 120.400 -0.137 0.000 2.394 369 D HA 0.034 4.848 4.640 0.290 0.000 0.226 369 D C 1.685 177.522 176.300 -0.771 0.000 0.990 369 D CA 0.757 54.595 54.000 -0.270 0.000 0.902 369 D CB -0.444 40.298 40.800 -0.097 0.000 1.038 369 D HN 0.344 nan 8.370 nan 0.000 0.499 370 T N 0.771 115.032 114.554 -0.488 0.000 2.803 370 T HA -0.187 4.337 4.350 0.290 0.000 0.269 370 T C 1.763 176.205 174.700 -0.431 0.000 1.052 370 T CA 0.858 62.679 62.100 -0.465 0.000 1.136 370 T CB -0.384 68.364 68.868 -0.199 0.000 0.864 370 T HN 0.215 nan 8.240 nan 0.000 0.467 371 Y N 1.798 121.859 120.300 -0.399 0.000 2.070 371 Y HA -0.155 4.568 4.550 0.289 0.000 0.280 371 Y C 2.089 177.801 175.900 -0.314 0.000 1.148 371 Y CA 1.286 59.196 58.100 -0.317 0.000 1.125 371 Y CB -0.431 37.896 38.460 -0.221 0.000 0.975 371 Y HN 0.087 nan 8.280 nan 0.000 0.492 372 L N -0.586 120.616 121.223 -0.035 0.000 2.021 372 L HA -0.352 4.162 4.340 0.290 0.000 0.215 372 L C 2.353 179.212 176.870 -0.018 0.000 1.074 372 L CA 2.156 56.973 54.840 -0.039 0.000 0.760 372 L CB -1.020 41.032 42.059 -0.011 0.000 0.889 372 L HN 0.459 nan 8.230 nan 0.000 0.433 373 H N -0.897 118.120 119.070 -0.089 0.000 2.299 373 H HA -0.069 4.663 4.556 0.293 0.000 0.302 373 H C 2.521 177.741 175.328 -0.180 0.000 1.078 373 H CA 0.783 56.770 56.048 -0.102 0.000 1.323 373 H CB -0.044 29.661 29.762 -0.096 0.000 1.381 373 H HN 0.200 nan 8.280 nan 0.000 0.498 374 R N 0.855 121.181 120.500 -0.290 0.000 2.096 374 R HA -0.072 4.441 4.340 0.290 0.000 0.240 374 R C 0.099 176.214 176.300 -0.309 0.000 1.139 374 R CA 1.031 56.745 56.100 -0.644 0.000 0.952 374 R CB 0.026 29.585 30.300 -1.234 0.000 0.854 374 R HN 0.078 nan 8.270 nan 0.000 0.436 375 V N 0.209 119.925 119.914 -0.330 0.000 2.378 375 V HA 0.682 4.976 4.120 0.290 0.000 0.288 375 V C -0.550 175.475 176.094 -0.114 0.000 1.016 375 V CA -0.584 61.580 62.300 -0.226 0.000 0.840 375 V CB 1.242 32.820 31.823 -0.409 0.000 0.994 375 V HN 0.367 nan 8.190 nan 0.000 0.431 376 A N 5.051 127.848 122.820 -0.038 0.000 2.436 376 A HA 0.539 5.033 4.320 0.290 0.000 0.295 376 A C -0.856 176.749 177.584 0.035 0.000 0.971 376 A CA -0.993 51.038 52.037 -0.010 0.000 0.803 376 A CB 0.842 19.837 19.000 -0.008 0.000 1.045 376 A HN 0.549 nan 8.150 nan 0.000 0.363 377 R N 0.720 121.244 120.500 0.039 0.000 2.582 377 R HA 0.757 5.271 4.340 0.290 0.000 0.271 377 R C 0.329 176.663 176.300 0.057 0.000 1.078 377 R CA 0.186 56.320 56.100 0.057 0.000 1.127 377 R CB 0.892 31.226 30.300 0.056 0.000 1.038 377 R HN 1.944 nan 8.270 nan 0.000 0.500 378 A N 0.424 123.279 122.820 0.059 0.000 2.883 378 A HA 0.409 4.903 4.320 0.290 0.000 0.238 378 A C 0.057 177.661 177.584 0.034 0.000 1.307 378 A CA -0.017 52.047 52.037 0.045 0.000 1.267 378 A CB -0.031 19.002 19.000 0.055 0.000 1.294 378 A HN 0.763 nan 8.150 nan 0.000 0.834 379 G N 0.187 108.997 108.800 0.016 0.000 2.890 379 G HA2 0.414 4.548 3.960 0.290 0.000 0.199 379 G HA3 0.414 4.548 3.960 0.290 0.000 0.199 379 G C 0.774 175.634 174.900 -0.067 0.000 1.729 379 G CA 0.110 45.207 45.100 -0.004 0.000 0.767 379 G HN 0.223 nan 8.290 nan 0.000 0.804 380 R N -0.722 119.737 120.500 -0.068 0.000 2.009 380 R HA 0.456 4.970 4.340 0.290 0.000 0.206 380 R C 0.739 176.761 176.300 -0.463 0.000 1.356 380 R CA 0.529 56.470 56.100 -0.265 0.000 1.088 380 R CB -0.792 29.458 30.300 -0.084 0.000 0.959 380 R HN 0.376 nan 8.270 nan 0.000 0.469 381 F N -0.586 119.369 119.950 0.008 0.000 2.990 381 F HA 0.575 5.277 4.527 0.291 0.000 0.357 381 F C 0.458 176.267 175.800 0.016 0.000 1.395 381 F CA -0.715 57.293 58.000 0.012 0.000 1.087 381 F CB -0.397 38.607 39.000 0.007 0.000 1.655 381 F HN 0.381 nan 8.300 nan 0.000 0.456 382 G N 0.570 109.523 108.800 0.255 0.000 3.413 382 G HA2 -0.054 4.080 3.960 0.290 0.000 0.556 382 G HA3 -0.054 4.080 3.960 0.290 0.000 0.556 382 G C 0.111 175.068 174.900 0.095 0.000 0.870 382 G CA 0.277 45.458 45.100 0.135 0.000 0.729 382 G HN 1.046 nan 8.290 nan 0.000 0.428 383 T N 1.552 116.148 114.554 0.070 0.000 2.959 383 T HA 0.260 4.783 4.350 0.290 0.000 0.254 383 T C 1.063 175.776 174.700 0.022 0.000 1.003 383 T CA 1.102 63.229 62.100 0.045 0.000 0.950 383 T CB -0.040 68.851 68.868 0.037 0.000 1.090 383 T HN 0.574 nan 8.240 nan 0.000 0.503 384 K N 1.148 121.567 120.400 0.030 0.000 2.174 384 K HA 0.627 5.121 4.320 0.290 0.000 0.275 384 K C -0.027 176.617 176.600 0.073 0.000 1.015 384 K CA -0.463 55.846 56.287 0.037 0.000 0.933 384 K CB 1.518 34.036 32.500 0.031 0.000 1.025 384 K HN 0.338 nan 8.250 nan 0.000 0.463 385 G N 1.372 110.227 108.800 0.093 0.000 2.601 385 G HA2 0.442 4.576 3.960 0.290 0.000 0.291 385 G HA3 0.442 4.576 3.960 0.290 0.000 0.291 385 G C -2.313 172.638 174.900 0.086 0.000 1.456 385 G CA -0.730 44.439 45.100 0.115 0.000 0.804 385 G HN 0.375 nan 8.290 nan 0.000 0.499 386 L N 0.949 122.183 121.223 0.018 0.000 2.333 386 L HA 0.912 5.426 4.340 0.290 0.000 0.280 386 L C 0.029 176.759 176.870 -0.233 0.000 1.004 386 L CA -0.771 53.967 54.840 -0.170 0.000 0.820 386 L CB 1.537 43.274 42.059 -0.536 0.000 1.247 386 L HN 1.094 nan 8.230 nan 0.000 0.416 387 A N 6.523 129.217 122.820 -0.210 0.000 2.330 387 A HA 0.826 5.320 4.320 0.290 0.000 0.313 387 A C -1.001 176.473 177.584 -0.183 0.000 1.124 387 A CA -0.404 51.494 52.037 -0.231 0.000 0.774 387 A CB 0.640 19.534 19.000 -0.177 0.000 1.198 387 A HN 0.675 nan 8.150 nan 0.000 0.465 388 I N 2.112 122.515 120.570 -0.279 0.000 2.466 388 I HA 0.369 4.713 4.170 0.290 0.000 0.289 388 I C -0.405 175.710 176.117 -0.003 0.000 1.026 388 I CA -0.285 60.946 61.300 -0.115 0.000 1.078 388 I CB 2.565 40.415 38.000 -0.251 0.000 1.249 388 I HN 0.558 nan 8.210 nan 0.000 0.429 389 T N 5.804 120.473 114.554 0.191 0.000 2.797 389 T HA 0.508 5.032 4.350 0.290 0.000 0.279 389 T C -0.402 174.567 174.700 0.447 0.000 0.991 389 T CA -0.347 61.894 62.100 0.235 0.000 0.979 389 T CB 0.938 69.970 68.868 0.273 0.000 0.943 389 T HN 0.196 nan 8.240 nan 0.000 0.444 390 F N 2.098 122.133 119.950 0.142 0.000 2.411 390 F HA 0.458 5.159 4.527 0.290 0.000 0.350 390 F C 0.113 175.945 175.800 0.054 0.000 1.114 390 F CA -1.027 57.018 58.000 0.076 0.000 1.135 390 F CB 1.222 40.191 39.000 -0.051 0.000 1.120 390 F HN 0.129 nan 8.300 nan 0.000 0.495 391 V N 3.273 123.325 119.914 0.229 0.000 2.350 391 V HA 0.103 4.396 4.120 0.290 0.000 0.285 391 V C 0.242 176.361 176.094 0.042 0.000 1.014 391 V CA -0.047 62.316 62.300 0.105 0.000 0.831 391 V CB 1.480 33.340 31.823 0.061 0.000 1.000 391 V HN 0.895 nan 8.190 nan 0.000 0.433 392 S N 2.707 118.418 115.700 0.017 0.000 2.549 392 S HA 0.214 4.858 4.470 0.290 0.000 0.225 392 S C 0.311 174.905 174.600 -0.009 0.000 1.039 392 S CA 0.003 58.195 58.200 -0.013 0.000 0.942 392 S CB 0.218 63.401 63.200 -0.028 0.000 0.881 392 S HN 0.846 nan 8.310 nan 0.000 0.503 393 D N 0.927 121.324 120.400 -0.004 0.000 2.326 393 D HA 0.290 5.104 4.640 0.290 0.000 0.248 393 D C 0.565 176.856 176.300 -0.015 0.000 1.001 393 D CA -0.374 53.621 54.000 -0.008 0.000 0.961 393 D CB 1.128 41.926 40.800 -0.004 0.000 1.183 393 D HN 0.109 nan 8.370 nan 0.000 0.502 394 E N 0.692 120.883 120.200 -0.015 0.000 2.476 394 E HA -0.044 4.480 4.350 0.290 0.000 0.191 394 E C 0.428 177.013 176.600 -0.024 0.000 1.064 394 E CA 0.224 56.611 56.400 -0.020 0.000 0.866 394 E CB -0.027 29.663 29.700 -0.016 0.000 0.952 394 E HN 0.351 nan 8.360 nan 0.000 0.492 395 N N 1.139 119.827 118.700 -0.021 0.000 2.545 395 N HA -0.076 4.838 4.740 0.290 0.000 0.190 395 N C 1.240 176.734 175.510 -0.026 0.000 1.043 395 N CA 0.657 53.694 53.050 -0.021 0.000 0.879 395 N CB 0.286 38.766 38.487 -0.013 0.000 1.210 395 N HN -0.145 nan 8.380 nan 0.000 0.437 396 D N 0.822 121.210 120.400 -0.021 0.000 2.104 396 D HA -0.141 4.673 4.640 0.290 0.000 0.194 396 D C 1.801 178.069 176.300 -0.053 0.000 0.994 396 D CA 1.454 55.442 54.000 -0.021 0.000 0.830 396 D CB -0.512 40.287 40.800 -0.001 0.000 0.959 396 D HN 0.446 nan 8.370 nan 0.000 0.452 397 A N 1.879 124.655 122.820 -0.074 0.000 1.884 397 A HA -0.256 4.237 4.320 0.290 0.000 0.219 397 A C 2.097 179.619 177.584 -0.103 0.000 1.197 397 A CA 1.735 53.699 52.037 -0.122 0.000 0.637 397 A CB -0.423 18.511 19.000 -0.110 0.000 0.827 397 A HN 0.046 nan 8.150 nan 0.000 0.450 398 K N -0.356 120.002 120.400 -0.070 0.000 2.059 398 K HA -0.175 4.318 4.320 0.290 0.000 0.212 398 K C 1.876 178.437 176.600 -0.065 0.000 1.050 398 K CA 1.846 58.097 56.287 -0.059 0.000 0.927 398 K CB -0.678 31.797 32.500 -0.042 0.000 0.714 398 K HN 0.684 nan 8.250 nan 0.000 0.447 399 I N 0.518 121.052 120.570 -0.059 0.000 2.252 399 I HA -0.261 4.083 4.170 0.290 0.000 0.245 399 I C 2.394 178.458 176.117 -0.089 0.000 1.102 399 I CA 0.577 61.841 61.300 -0.059 0.000 1.385 399 I CB -0.236 37.742 38.000 -0.037 0.000 1.064 399 I HN 0.022 nan 8.210 nan 0.000 0.414 400 L N 1.151 122.311 121.223 -0.104 0.000 2.093 400 L HA -0.128 4.386 4.340 0.290 0.000 0.208 400 L C 2.169 178.940 176.870 -0.164 0.000 1.085 400 L CA 1.796 56.547 54.840 -0.149 0.000 0.755 400 L CB -0.795 41.156 42.059 -0.180 0.000 0.904 400 L HN 0.210 nan 8.230 nan 0.000 0.435 401 N N -0.304 118.313 118.700 -0.138 0.000 2.244 401 N HA -0.206 4.708 4.740 0.290 0.000 0.183 401 N C 1.461 176.915 175.510 -0.095 0.000 1.016 401 N CA 1.494 54.477 53.050 -0.112 0.000 0.866 401 N CB -0.308 38.125 38.487 -0.090 0.000 0.980 401 N HN 0.490 nan 8.380 nan 0.000 0.430 402 D N 0.792 121.136 120.400 -0.092 0.000 2.144 402 D HA -0.068 4.746 4.640 0.290 0.000 0.200 402 D C 1.857 178.099 176.300 -0.097 0.000 0.978 402 D CA 0.477 54.430 54.000 -0.079 0.000 0.833 402 D CB 0.159 40.919 40.800 -0.067 0.000 0.961 402 D HN -0.087 nan 8.370 nan 0.000 0.470 403 V N 0.656 120.478 119.914 -0.152 0.000 2.343 403 V HA -0.266 4.028 4.120 0.290 0.000 0.247 403 V C 2.382 178.376 176.094 -0.167 0.000 1.051 403 V CA 1.959 64.124 62.300 -0.225 0.000 1.036 403 V CB -0.705 30.843 31.823 -0.458 0.000 0.654 403 V HN 0.352 nan 8.190 nan 0.000 0.451 404 Q N -0.436 119.280 119.800 -0.141 0.000 2.364 404 Q HA -0.185 4.329 4.340 0.290 0.000 0.209 404 Q C 1.657 177.636 176.000 -0.035 0.000 0.977 404 Q CA 1.347 57.102 55.803 -0.079 0.000 0.885 404 Q CB -0.174 28.525 28.738 -0.065 0.000 0.941 404 Q HN 0.706 nan 8.270 nan 0.000 0.464 405 D N 0.492 120.867 120.400 -0.042 0.000 2.232 405 D HA -0.058 4.756 4.640 0.290 0.000 0.220 405 D C 1.751 178.039 176.300 -0.020 0.000 0.982 405 D CA 0.397 54.379 54.000 -0.030 0.000 0.892 405 D CB -0.231 40.547 40.800 -0.035 0.000 1.040 405 D HN 0.079 nan 8.370 nan 0.000 0.463 406 R N -0.081 120.410 120.500 -0.015 0.000 2.162 406 R HA -0.209 4.304 4.340 0.290 0.000 0.245 406 R C 1.809 178.123 176.300 0.024 0.000 1.129 406 R CA 1.640 57.743 56.100 0.006 0.000 0.940 406 R CB -0.417 29.897 30.300 0.024 0.000 0.875 406 R HN 0.130 nan 8.270 nan 0.000 0.437 407 F N 1.164 121.074 119.950 -0.066 0.000 2.664 407 F HA 0.196 4.896 4.527 0.288 0.000 0.303 407 F C -0.300 175.476 175.800 -0.039 0.000 1.092 407 F CA -0.042 57.931 58.000 -0.045 0.000 1.305 407 F CB 0.382 39.355 39.000 -0.044 0.000 1.054 407 F HN 0.114 nan 8.300 nan 0.000 0.565 408 E N 0.761 120.992 120.200 0.052 0.000 2.246 408 E HA -0.188 4.336 4.350 0.290 0.000 0.173 408 E C -1.048 175.597 176.600 0.075 0.000 1.532 408 E CA 0.059 56.473 56.400 0.024 0.000 0.672 408 E CB -1.298 28.383 29.700 -0.031 0.000 1.078 408 E HN 0.058 nan 8.360 nan 0.000 0.338 409 V N 1.630 121.590 119.914 0.076 0.000 2.971 409 V HA 0.326 4.620 4.120 0.290 0.000 0.309 409 V C 0.038 176.141 176.094 0.015 0.000 1.130 409 V CA -0.951 61.390 62.300 0.068 0.000 0.964 409 V CB 2.217 34.098 31.823 0.097 0.000 1.029 409 V HN 0.395 nan 8.190 nan 0.000 0.427 410 N N 3.179 121.887 118.700 0.013 0.000 2.430 410 N HA 0.548 5.461 4.740 0.290 0.000 0.292 410 N C -1.263 174.249 175.510 0.003 0.000 1.051 410 N CA -0.346 52.712 53.050 0.013 0.000 0.917 410 N CB 1.508 40.012 38.487 0.029 0.000 1.164 410 N HN 0.604 nan 8.380 nan 0.000 0.484 411 I N 2.381 122.975 120.570 0.040 0.000 2.390 411 I HA 0.146 4.490 4.170 0.290 0.000 0.283 411 I C 0.404 176.676 176.117 0.258 0.000 1.016 411 I CA -0.422 60.931 61.300 0.088 0.000 1.151 411 I CB 1.315 39.376 38.000 0.100 0.000 1.293 411 I HN 0.295 nan 8.210 nan 0.000 0.458 412 S N 4.044 119.864 115.700 0.201 0.000 2.634 412 S HA 0.192 4.836 4.470 0.290 0.000 0.261 412 S C 0.031 174.669 174.600 0.064 0.000 1.271 412 S CA -0.633 57.709 58.200 0.238 0.000 0.985 412 S CB 0.991 64.351 63.200 0.267 0.000 0.968 412 S HN 0.607 nan 8.310 nan 0.000 0.568 413 E N 0.279 120.359 120.200 -0.200 0.000 2.331 413 E HA 0.203 4.727 4.350 0.290 0.000 0.272 413 E C -0.751 175.672 176.600 -0.295 0.000 1.036 413 E CA -0.644 55.398 56.400 -0.597 0.000 0.864 413 E CB 0.437 29.887 29.700 -0.416 0.000 1.035 413 E HN 0.336 nan 8.360 nan 0.000 0.408 414 L N 6.745 127.773 121.223 -0.325 0.000 2.584 414 L HA 0.134 4.648 4.340 0.290 0.000 0.272 414 L C -2.234 174.427 176.870 -0.350 0.000 1.195 414 L CA -0.641 53.974 54.840 -0.376 0.000 0.920 414 L CB 0.131 42.074 42.059 -0.194 0.000 1.173 414 L HN 0.519 nan 8.230 nan 0.000 0.489 415 P HA 0.217 nan 4.420 nan 0.000 0.276 415 P C -0.181 177.002 177.300 -0.196 0.000 1.244 415 P CA -0.386 62.544 63.100 -0.283 0.000 0.801 415 P CB 0.664 32.183 31.700 -0.303 0.000 1.006 416 D N -0.411 119.920 120.400 -0.115 0.000 2.219 416 D HA -0.097 4.717 4.640 0.290 0.000 0.205 416 D C 0.461 176.730 176.300 -0.053 0.000 0.970 416 D CA 1.352 55.311 54.000 -0.068 0.000 0.851 416 D CB 0.118 40.894 40.800 -0.041 0.000 0.943 416 D HN 0.480 nan 8.370 nan 0.000 0.488 417 E N 0.247 120.410 120.200 -0.062 0.000 2.199 417 E HA 0.457 4.981 4.350 0.290 0.000 0.265 417 E C -1.169 175.409 176.600 -0.036 0.000 0.882 417 E CA -0.467 55.916 56.400 -0.029 0.000 0.759 417 E CB 1.062 30.756 29.700 -0.010 0.000 1.148 417 E HN -0.070 nan 8.360 nan 0.000 0.412 418 I N 3.518 124.094 120.570 0.010 0.000 2.447 418 I HA 0.167 4.511 4.170 0.290 0.000 0.287 418 I C -0.488 175.718 176.117 0.149 0.000 1.023 418 I CA -0.966 60.371 61.300 0.062 0.000 1.083 418 I CB 1.787 39.813 38.000 0.043 0.000 1.245 418 I HN 0.529 nan 8.210 nan 0.000 0.434 419 D N 6.508 126.997 120.400 0.148 0.000 2.382 419 D HA 0.014 4.828 4.640 0.290 0.000 0.259 419 D C 1.215 177.610 176.300 0.159 0.000 1.224 419 D CA 0.166 54.240 54.000 0.124 0.000 0.894 419 D CB 1.107 41.959 40.800 0.087 0.000 1.127 419 D HN 0.460 nan 8.370 nan 0.000 0.487 420 I N 3.586 124.209 120.570 0.089 0.000 2.381 420 I HA -0.291 4.053 4.170 0.290 0.000 0.255 420 I C 1.668 177.590 176.117 -0.324 0.000 1.140 420 I CA 1.476 62.715 61.300 -0.102 0.000 1.404 420 I CB -0.401 37.556 38.000 -0.073 0.000 1.075 420 I HN 0.365 nan 8.210 nan 0.000 0.433 421 S N -0.922 114.699 115.700 -0.132 0.000 2.593 421 S HA 0.001 4.645 4.470 0.290 0.000 0.217 421 S C 1.762 176.323 174.600 -0.065 0.000 0.966 421 S CA 0.411 58.537 58.200 -0.123 0.000 0.914 421 S CB -0.355 62.808 63.200 -0.062 0.000 0.776 421 S HN 0.561 nan 8.310 nan 0.000 0.523 422 S N 0.806 116.514 115.700 0.013 0.000 2.501 422 S HA 0.069 4.713 4.470 0.290 0.000 0.220 422 S C 1.283 175.971 174.600 0.148 0.000 0.997 422 S CA 0.117 58.375 58.200 0.096 0.000 0.919 422 S CB -0.810 62.491 63.200 0.169 0.000 0.778 422 S HN 0.907 nan 8.310 nan 0.000 0.523 423 Y N -0.734 119.584 120.300 0.030 0.000 2.563 423 Y HA 0.615 5.339 4.550 0.289 0.000 0.250 423 Y C 0.089 176.005 175.900 0.027 0.000 1.126 423 Y CA -1.068 57.045 58.100 0.023 0.000 1.231 423 Y CB 0.414 38.893 38.460 0.031 0.000 1.288 423 Y HN 0.121 nan 8.280 nan 0.000 0.537 424 I N 1.881 122.210 120.570 -0.400 0.000 2.668 424 I HA 0.192 4.536 4.170 0.290 0.000 0.276 424 I C 0.743 176.765 176.117 -0.158 0.000 1.139 424 I CA -0.361 60.770 61.300 -0.281 0.000 1.133 424 I CB 1.297 39.044 38.000 -0.420 0.000 1.327 424 I HN 0.201 nan 8.210 nan 0.000 0.520 425 E N 2.332 122.486 120.200 -0.076 0.000 2.217 425 E HA -0.355 4.168 4.350 0.290 0.000 0.219 425 E C 1.595 178.162 176.600 -0.056 0.000 1.070 425 E CA 2.240 58.612 56.400 -0.048 0.000 0.889 425 E CB 0.215 29.906 29.700 -0.015 0.000 0.768 425 E HN 0.563 nan 8.360 nan 0.000 0.465 426 Q N -0.941 118.821 119.800 -0.064 0.000 2.317 426 Q HA 0.088 4.602 4.340 0.290 0.000 0.220 426 Q C -0.324 175.636 176.000 -0.067 0.000 0.873 426 Q CA 0.666 56.430 55.803 -0.064 0.000 0.936 426 Q CB 1.128 29.824 28.738 -0.069 0.000 1.105 426 Q HN 0.331 nan 8.270 nan 0.000 0.520 427 T N 0.000 114.506 114.554 -0.081 0.000 3.816 427 T HA 0.000 4.524 4.350 0.290 0.000 0.228 427 T CA 0.000 62.052 62.100 -0.081 0.000 1.349 427 T CB 0.000 68.826 68.868 -0.071 0.000 0.612 427 T HN 0.000 nan 8.240 nan 0.000 0.658