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 3gok_1_F DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGX XAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT XXXXXXXXXX XPYYVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYX XXXXXXXPGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWE 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 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.931 175.800 0.218 0.000 0.967 46 F CA 0.000 58.082 58.000 0.136 0.000 1.383 46 F CB 0.000 39.046 39.000 0.076 0.000 1.145 47 H N 3.711 122.734 119.070 -0.079 0.000 2.741 47 H HA 0.593 5.125 4.556 -0.041 0.000 0.282 47 H C -0.248 175.039 175.328 -0.068 0.000 1.122 47 H CA -0.716 55.321 56.048 -0.019 0.000 1.293 47 H CB 0.772 30.520 29.762 -0.023 0.000 1.415 47 H HN 0.294 nan 8.280 nan 0.000 0.472 48 V N 0.665 120.665 119.914 0.144 0.000 2.630 48 V HA 0.601 4.696 4.120 -0.041 0.000 0.305 48 V C -0.062 176.092 176.094 0.101 0.000 1.046 48 V CA -0.990 61.374 62.300 0.107 0.000 0.934 48 V CB 2.233 34.148 31.823 0.153 0.000 1.003 48 V HN 0.357 nan 8.190 nan 0.000 0.451 49 K N 2.363 122.814 120.400 0.086 0.000 2.259 49 K HA 0.519 4.814 4.320 -0.041 0.000 0.249 49 K C 0.124 176.795 176.600 0.118 0.000 0.942 49 K CA -0.266 56.066 56.287 0.075 0.000 0.816 49 K CB 2.107 34.625 32.500 0.029 0.000 1.155 49 K HN 1.075 nan 8.250 nan 0.000 0.428 50 S N 0.093 115.879 115.700 0.143 0.000 2.573 50 S HA 0.267 4.712 4.470 -0.041 0.000 0.277 50 S C 0.718 175.514 174.600 0.327 0.000 1.346 50 S CA -0.421 57.893 58.200 0.189 0.000 1.034 50 S CB 0.730 64.031 63.200 0.169 0.000 0.879 50 S HN 0.635 nan 8.310 nan 0.000 0.528 51 G N 0.251 109.201 108.800 0.250 0.000 2.525 51 G HA2 0.487 4.422 3.960 -0.041 0.000 0.287 51 G HA3 0.487 4.422 3.960 -0.041 0.000 0.287 51 G C -0.809 174.090 174.900 -0.002 0.000 1.350 51 G CA -0.924 44.339 45.100 0.272 0.000 1.039 51 G HN 0.768 nan 8.290 nan 0.000 0.513 52 L N -0.227 120.756 121.223 -0.401 0.000 2.260 52 L HA 0.470 4.785 4.340 -0.041 0.000 0.289 52 L C -0.051 176.515 176.870 -0.507 0.000 1.057 52 L CA -0.624 53.652 54.840 -0.940 0.000 0.811 52 L CB 1.315 42.631 42.059 -1.238 0.000 1.184 52 L HN 0.431 nan 8.230 nan 0.000 0.429 53 Q N 5.259 124.794 119.800 -0.442 0.000 2.360 53 Q HA 0.402 4.717 4.340 -0.041 0.000 0.254 53 Q C -0.988 174.823 176.000 -0.316 0.000 0.975 53 Q CA -0.207 55.424 55.803 -0.287 0.000 0.912 53 Q CB 0.626 29.243 28.738 -0.202 0.000 1.212 53 Q HN 0.626 nan 8.270 nan 0.000 0.452 54 I N 4.615 125.025 120.570 -0.267 0.000 2.379 54 I HA 0.121 4.266 4.170 -0.041 0.000 0.290 54 I C 0.431 176.404 176.117 -0.240 0.000 1.063 54 I CA -0.225 60.921 61.300 -0.257 0.000 1.351 54 I CB 0.392 38.279 38.000 -0.187 0.000 1.410 54 I HN 0.505 nan 8.210 nan 0.000 0.505 55 K N 6.311 126.499 120.400 -0.353 0.000 2.401 55 K HA 0.107 4.402 4.320 -0.041 0.000 0.278 55 K C 0.741 177.249 176.600 -0.154 0.000 1.018 55 K CA -0.322 55.761 56.287 -0.339 0.000 0.981 55 K CB 1.379 33.448 32.500 -0.719 0.000 0.933 55 K HN 0.401 nan 8.250 nan 0.000 0.477 56 K N 1.365 121.734 120.400 -0.051 0.000 2.367 56 K HA 0.009 4.304 4.320 -0.041 0.000 0.195 56 K C 0.575 177.221 176.600 0.077 0.000 1.060 56 K CA 0.165 56.461 56.287 0.016 0.000 1.022 56 K CB 0.065 32.561 32.500 -0.007 0.000 0.894 56 K HN 0.727 nan 8.250 nan 0.000 0.540 57 N N 1.508 120.270 118.700 0.102 0.000 2.371 57 N HA 0.022 4.737 4.740 -0.041 0.000 0.243 57 N C -0.230 175.380 175.510 0.166 0.000 1.287 57 N CA 0.005 53.127 53.050 0.119 0.000 0.911 57 N CB 0.673 39.222 38.487 0.105 0.000 1.142 57 N HN -0.127 nan 8.380 nan 0.000 0.451 58 A N 1.055 123.928 122.820 0.090 0.000 2.477 58 A HA 0.112 4.407 4.320 -0.041 0.000 0.246 58 A C 1.494 179.063 177.584 -0.026 0.000 1.078 58 A CA -0.571 51.490 52.037 0.039 0.000 0.770 58 A CB -0.299 18.714 19.000 0.022 0.000 1.011 58 A HN 0.853 nan 8.150 nan 0.000 0.494 59 I N 2.651 123.116 120.570 -0.175 0.000 2.454 59 I HA -0.209 3.936 4.170 -0.041 0.000 0.254 59 I C 1.854 177.869 176.117 -0.169 0.000 1.156 59 I CA 1.740 62.764 61.300 -0.461 0.000 1.433 59 I CB -0.049 37.547 38.000 -0.675 0.000 1.082 59 I HN 0.828 nan 8.210 nan 0.000 0.432 60 I N -2.438 118.082 120.570 -0.083 0.000 3.176 60 I HA -0.116 4.029 4.170 -0.041 0.000 0.275 60 I C 1.352 177.464 176.117 -0.009 0.000 1.298 60 I CA 0.785 62.072 61.300 -0.022 0.000 1.445 60 I CB -0.667 37.327 38.000 -0.011 0.000 1.075 60 I HN 0.047 nan 8.210 nan 0.000 0.482 61 D N 1.979 122.370 120.400 -0.015 0.000 2.144 61 D HA -0.134 4.481 4.640 -0.041 0.000 0.200 61 D C 1.535 177.812 176.300 -0.039 0.000 0.978 61 D CA 1.272 55.267 54.000 -0.009 0.000 0.833 61 D CB -0.056 40.752 40.800 0.013 0.000 0.961 61 D HN 0.491 nan 8.370 nan 0.000 0.470 62 D N -1.740 118.618 120.400 -0.071 0.000 2.423 62 D HA 0.044 4.659 4.640 -0.041 0.000 0.212 62 D C -0.086 175.944 176.300 -0.450 0.000 1.060 62 D CA 0.249 54.105 54.000 -0.240 0.000 0.872 62 D CB 0.691 41.352 40.800 -0.232 0.000 1.012 62 D HN 0.222 nan 8.370 nan 0.000 0.503 63 Y N 0.286 120.548 120.300 -0.064 0.000 2.545 63 Y HA 0.345 4.870 4.550 -0.041 0.000 0.348 63 Y C 0.127 176.031 175.900 0.006 0.000 1.002 63 Y CA -1.188 56.898 58.100 -0.023 0.000 1.039 63 Y CB 1.889 40.297 38.460 -0.088 0.000 1.271 63 Y HN -0.449 nan 8.280 nan 0.000 0.467 64 K N 1.648 122.194 120.400 0.244 0.000 2.234 64 K HA 0.599 4.894 4.320 -0.041 0.000 0.277 64 K C -1.629 175.092 176.600 0.202 0.000 1.038 64 K CA -0.402 56.004 56.287 0.197 0.000 0.888 64 K CB 0.703 33.337 32.500 0.224 0.000 1.091 64 K HN 0.518 nan 8.250 nan 0.000 0.467 65 V N 5.356 125.336 119.914 0.110 0.000 2.318 65 V HA 0.128 4.223 4.120 -0.041 0.000 0.271 65 V C 0.576 176.712 176.094 0.070 0.000 1.030 65 V CA -0.682 61.649 62.300 0.052 0.000 0.844 65 V CB 0.547 32.356 31.823 -0.023 0.000 1.015 65 V HN 1.011 nan 8.190 nan 0.000 0.460 66 T N 1.599 116.213 114.554 0.100 0.000 2.754 66 T HA 0.239 4.564 4.350 -0.041 0.000 0.286 66 T C 0.857 175.584 174.700 0.045 0.000 0.997 66 T CA 0.120 62.283 62.100 0.104 0.000 0.982 66 T CB 1.376 70.352 68.868 0.179 0.000 1.027 66 T HN 0.738 nan 8.240 nan 0.000 0.529 67 S N -0.840 114.889 115.700 0.048 0.000 2.651 67 S HA 0.199 4.644 4.470 -0.041 0.000 0.246 67 S C 0.261 174.880 174.600 0.031 0.000 1.039 67 S CA -0.714 57.502 58.200 0.028 0.000 1.013 67 S CB -0.384 62.834 63.200 0.029 0.000 0.861 67 S HN 0.827 nan 8.310 nan 0.000 0.485 68 Q N 1.990 121.813 119.800 0.039 0.000 2.286 68 Q HA 0.284 4.599 4.340 -0.041 0.000 0.265 68 Q C -0.821 175.190 176.000 0.018 0.000 1.080 68 Q CA -0.221 55.604 55.803 0.036 0.000 0.906 68 Q CB 0.717 29.486 28.738 0.053 0.000 1.227 68 Q HN 0.362 nan 8.270 nan 0.000 0.409 69 V N 6.887 126.815 119.914 0.022 0.000 2.521 69 V HA -0.036 4.059 4.120 -0.041 0.000 0.286 69 V C 1.048 177.155 176.094 0.020 0.000 1.034 69 V CA 0.425 62.736 62.300 0.019 0.000 1.045 69 V CB 0.890 32.728 31.823 0.025 0.000 0.974 69 V HN 0.868 nan 8.190 nan 0.000 0.480 70 L N 4.364 125.596 121.223 0.015 0.000 2.616 70 L HA 0.516 4.832 4.340 -0.041 0.000 0.229 70 L C 0.898 177.786 176.870 0.031 0.000 1.110 70 L CA 0.524 55.375 54.840 0.019 0.000 0.884 70 L CB 0.298 42.361 42.059 0.007 0.000 1.115 70 L HN 0.856 nan 8.230 nan 0.000 0.481 71 G N -0.111 108.709 108.800 0.033 0.000 2.361 71 G HA2 0.358 4.293 3.960 -0.041 0.000 0.299 71 G HA3 0.358 4.293 3.960 -0.041 0.000 0.299 71 G C -2.089 172.836 174.900 0.041 0.000 1.544 71 G CA -0.763 44.362 45.100 0.041 0.000 0.860 71 G HN -0.174 nan 8.290 nan 0.000 0.610 72 L N 1.643 122.892 121.223 0.044 0.000 2.280 72 L HA 0.660 4.975 4.340 -0.041 0.000 0.287 72 L C 1.148 178.053 176.870 0.058 0.000 1.023 72 L CA 0.091 54.959 54.840 0.047 0.000 0.819 72 L CB 1.493 43.577 42.059 0.042 0.000 1.212 72 L HN 0.868 nan 8.230 nan 0.000 0.420 73 G N 1.983 110.824 108.800 0.067 0.000 2.547 73 G HA2 0.347 4.282 3.960 -0.041 0.000 0.291 73 G HA3 0.347 4.282 3.960 -0.041 0.000 0.291 73 G C 1.004 175.962 174.900 0.097 0.000 1.211 73 G CA -0.271 44.882 45.100 0.088 0.000 0.950 73 G HN 0.765 nan 8.290 nan 0.000 0.504 74 I N -1.571 119.079 120.570 0.133 0.000 2.361 74 I HA -0.035 4.110 4.170 -0.041 0.000 0.251 74 I C 0.875 177.053 176.117 0.101 0.000 1.133 74 I CA 1.332 62.733 61.300 0.169 0.000 1.413 74 I CB -0.235 37.973 38.000 0.347 0.000 1.073 74 I HN 0.543 nan 8.210 nan 0.000 0.424 75 N N 0.434 119.177 118.700 0.072 0.000 2.733 75 N HA 0.542 5.257 4.740 -0.041 0.000 0.271 75 N C -0.151 175.387 175.510 0.046 0.000 1.720 75 N CA -0.188 52.887 53.050 0.043 0.000 0.803 75 N CB 0.932 39.426 38.487 0.012 0.000 1.208 75 N HN 0.547 nan 8.380 nan 0.000 0.498 76 G N 1.739 110.568 108.800 0.048 0.000 2.697 76 G HA2 -0.136 3.799 3.960 -0.041 0.000 0.684 76 G HA3 -0.136 3.799 3.960 -0.041 0.000 0.684 76 G C -1.008 173.918 174.900 0.043 0.000 1.274 76 G CA -1.170 43.955 45.100 0.042 0.000 0.806 76 G HN 0.530 nan 8.290 nan 0.000 0.644 77 K N -0.288 120.132 120.400 0.033 0.000 2.102 77 K HA 0.756 5.052 4.320 -0.041 0.000 0.244 77 K C -0.198 176.414 176.600 0.020 0.000 1.021 77 K CA -0.882 55.423 56.287 0.030 0.000 0.913 77 K CB 1.587 34.102 32.500 0.026 0.000 1.062 77 K HN 0.464 nan 8.250 nan 0.000 0.485 78 V N 2.316 122.243 119.914 0.021 0.000 2.417 78 V HA 0.333 4.429 4.120 -0.041 0.000 0.291 78 V C -0.314 175.777 176.094 -0.006 0.000 1.024 78 V CA -0.854 61.452 62.300 0.011 0.000 0.861 78 V CB 0.900 32.740 31.823 0.030 0.000 0.985 78 V HN 0.575 nan 8.190 nan 0.000 0.436 79 L N 3.237 124.442 121.223 -0.030 0.000 2.330 79 L HA 0.626 4.941 4.340 -0.041 0.000 0.271 79 L C -0.202 176.625 176.870 -0.071 0.000 1.013 79 L CA -0.851 53.964 54.840 -0.042 0.000 0.816 79 L CB 1.819 43.848 42.059 -0.051 0.000 1.287 79 L HN 0.576 nan 8.230 nan 0.000 0.435 80 Q N 2.748 122.497 119.800 -0.084 0.000 2.286 80 Q HA 0.601 4.916 4.340 -0.041 0.000 0.257 80 Q C -0.982 174.865 176.000 -0.255 0.000 0.941 80 Q CA -0.040 55.656 55.803 -0.179 0.000 0.912 80 Q CB 1.013 29.657 28.738 -0.157 0.000 1.192 80 Q HN 0.492 nan 8.270 nan 0.000 0.410 81 I N -0.543 119.807 120.570 -0.367 0.000 2.969 81 I HA 0.692 4.837 4.170 -0.041 0.000 0.307 81 I C -1.375 174.495 176.117 -0.412 0.000 1.149 81 I CA -1.258 59.878 61.300 -0.273 0.000 1.008 81 I CB 1.921 39.850 38.000 -0.119 0.000 1.232 81 I HN 0.447 nan 8.210 nan 0.000 0.435 82 F N 1.442 121.535 119.950 0.238 0.000 2.540 82 F HA 0.404 4.907 4.527 -0.041 0.000 0.317 82 F C 0.209 176.215 175.800 0.344 0.000 1.104 82 F CA -0.583 57.579 58.000 0.270 0.000 0.913 82 F CB 1.760 40.843 39.000 0.140 0.000 1.170 82 F HN 0.560 nan 8.300 nan 0.000 0.450 83 N N 2.458 121.490 118.700 0.553 0.000 2.438 83 N HA -0.001 4.715 4.740 -0.041 0.000 0.267 83 N C 1.108 176.687 175.510 0.114 0.000 1.222 83 N CA 0.019 53.206 53.050 0.229 0.000 0.930 83 N CB 0.701 39.368 38.487 0.300 0.000 1.083 83 N HN 0.600 nan 8.380 nan 0.000 0.476 84 K N 2.825 123.215 120.400 -0.017 0.000 2.032 84 K HA -0.141 4.154 4.320 -0.041 0.000 0.209 84 K C 1.859 178.459 176.600 -0.001 0.000 1.048 84 K CA 1.384 57.675 56.287 0.006 0.000 0.927 84 K CB 0.105 32.583 32.500 -0.035 0.000 0.712 84 K HN 0.493 nan 8.250 nan 0.000 0.441 85 R N -1.163 119.317 120.500 -0.033 0.000 2.062 85 R HA -0.044 4.271 4.340 -0.041 0.000 0.226 85 R C 1.927 178.238 176.300 0.019 0.000 1.125 85 R CA 1.651 57.743 56.100 -0.013 0.000 0.966 85 R CB -0.251 30.030 30.300 -0.032 0.000 0.861 85 R HN 0.167 nan 8.270 nan 0.000 0.433 86 T N -0.232 114.351 114.554 0.047 0.000 3.065 86 T HA 0.001 4.326 4.350 -0.041 0.000 0.252 86 T C 0.348 175.108 174.700 0.101 0.000 1.099 86 T CA 0.230 62.379 62.100 0.082 0.000 1.063 86 T CB 0.237 69.175 68.868 0.117 0.000 0.948 86 T HN 0.216 nan 8.240 nan 0.000 0.506 87 Q N 0.059 119.931 119.800 0.120 0.000 2.261 87 Q HA -0.168 4.147 4.340 -0.041 0.000 0.155 87 Q C 0.192 176.326 176.000 0.224 0.000 0.598 87 Q CA 1.288 57.169 55.803 0.130 0.000 1.376 87 Q CB -1.290 27.478 28.738 0.050 0.000 1.356 87 Q HN 0.729 nan 8.270 nan 0.000 0.947 88 E N 1.689 122.018 120.200 0.215 0.000 2.398 88 E HA 0.148 4.473 4.350 -0.041 0.000 0.263 88 E C 0.147 176.821 176.600 0.124 0.000 1.046 88 E CA 0.033 56.514 56.400 0.135 0.000 0.908 88 E CB 0.533 30.272 29.700 0.065 0.000 0.963 88 E HN 0.177 nan 8.360 nan 0.000 0.431 89 K N 2.539 122.863 120.400 -0.127 0.000 2.130 89 K HA 0.421 4.717 4.320 -0.041 0.000 0.268 89 K C -0.977 175.269 176.600 -0.590 0.000 0.983 89 K CA -0.455 55.680 56.287 -0.253 0.000 0.893 89 K CB 0.999 33.401 32.500 -0.164 0.000 1.066 89 K HN 0.230 nan 8.250 nan 0.000 0.450 90 F N -0.097 119.755 119.950 -0.163 0.000 2.692 90 F HA 0.571 5.073 4.527 -0.042 0.000 0.320 90 F C -0.751 174.946 175.800 -0.172 0.000 1.123 90 F CA -1.140 56.794 58.000 -0.109 0.000 0.961 90 F CB 2.165 41.128 39.000 -0.061 0.000 1.383 90 F HN 0.708 nan 8.300 nan 0.000 0.483 91 A N 1.396 124.277 122.820 0.101 0.000 2.342 91 A HA 0.790 5.085 4.320 -0.041 0.000 0.323 91 A C -1.963 175.597 177.584 -0.040 0.000 1.125 91 A CA -0.572 51.466 52.037 0.001 0.000 0.785 91 A CB 1.391 20.406 19.000 0.024 0.000 1.221 91 A HN 0.676 nan 8.150 nan 0.000 0.463 92 L N 1.798 122.972 121.223 -0.082 0.000 2.325 92 L HA 0.599 4.914 4.340 -0.041 0.000 0.281 92 L C -0.207 176.625 176.870 -0.062 0.000 1.004 92 L CA -0.247 54.525 54.840 -0.113 0.000 0.823 92 L CB 1.403 43.356 42.059 -0.176 0.000 1.236 92 L HN 0.685 nan 8.230 nan 0.000 0.415 93 K N 5.789 126.166 120.400 -0.038 0.000 2.206 93 K HA 0.523 4.818 4.320 -0.041 0.000 0.264 93 K C -1.177 175.409 176.600 -0.023 0.000 0.967 93 K CA -0.574 55.709 56.287 -0.007 0.000 0.844 93 K CB 1.137 33.661 32.500 0.040 0.000 1.099 93 K HN 0.712 nan 8.250 nan 0.000 0.441 94 M N 6.111 125.697 119.600 -0.023 0.000 2.149 94 M HA 0.351 4.806 4.480 -0.041 0.000 0.342 94 M C -1.178 175.123 176.300 0.002 0.000 1.068 94 M CA -0.709 54.570 55.300 -0.034 0.000 0.991 94 M CB 1.003 33.563 32.600 -0.066 0.000 1.596 94 M HN 0.484 nan 8.290 nan 0.000 0.439 95 L N 2.456 123.685 121.223 0.010 0.000 2.370 95 L HA 0.481 4.796 4.340 -0.041 0.000 0.266 95 L C -0.225 176.664 176.870 0.032 0.000 1.002 95 L CA -0.792 54.063 54.840 0.025 0.000 0.818 95 L CB 2.250 44.325 42.059 0.026 0.000 1.325 95 L HN 0.597 nan 8.230 nan 0.000 0.418 96 Q N 1.948 121.770 119.800 0.037 0.000 2.294 96 Q HA 0.074 4.389 4.340 -0.041 0.000 0.257 96 Q C -0.817 175.197 176.000 0.025 0.000 0.955 96 Q CA -0.599 55.228 55.803 0.041 0.000 0.936 96 Q CB 1.266 30.029 28.738 0.042 0.000 1.188 96 Q HN 0.440 nan 8.270 nan 0.000 0.420 97 D N 2.871 123.285 120.400 0.024 0.000 2.531 97 D HA 0.031 4.646 4.640 -0.041 0.000 0.239 97 D C -0.597 175.706 176.300 0.006 0.000 1.144 97 D CA 0.442 54.450 54.000 0.012 0.000 0.869 97 D CB 0.053 40.860 40.800 0.012 0.000 1.160 97 D HN 0.649 nan 8.370 nan 0.000 0.484 98 C N 2.554 121.854 119.300 0.000 0.000 3.165 98 C HA 0.405 4.841 4.460 -0.041 0.000 0.345 98 C C -1.984 173.001 174.990 -0.008 0.000 1.367 98 C CA -0.904 58.111 59.018 -0.005 0.000 1.205 98 C CB 0.934 28.670 27.740 -0.007 0.000 1.447 98 C HN 0.359 nan 8.230 nan 0.000 0.451 99 P HA -0.123 nan 4.420 nan 0.000 0.216 99 P C 1.387 178.678 177.300 -0.014 0.000 1.150 99 P CA 1.896 64.988 63.100 -0.013 0.000 0.837 99 P CB 0.045 31.735 31.700 -0.015 0.000 0.786 100 K N -0.145 120.243 120.400 -0.021 0.000 2.009 100 K HA -0.112 4.183 4.320 -0.041 0.000 0.210 100 K C 2.298 178.890 176.600 -0.013 0.000 1.049 100 K CA 1.755 58.024 56.287 -0.030 0.000 0.929 100 K CB -0.588 31.884 32.500 -0.048 0.000 0.714 100 K HN 0.028 nan 8.250 nan 0.000 0.440 101 A N 1.290 124.107 122.820 -0.005 0.000 1.930 101 A HA -0.117 4.178 4.320 -0.041 0.000 0.217 101 A C 1.993 179.585 177.584 0.014 0.000 1.175 101 A CA 1.007 53.050 52.037 0.010 0.000 0.627 101 A CB -0.261 18.745 19.000 0.011 0.000 0.815 101 A HN 0.146 nan 8.150 nan 0.000 0.443 102 R N -0.477 120.025 120.500 0.004 0.000 2.096 102 R HA -0.098 4.217 4.340 -0.041 0.000 0.235 102 R C 2.280 178.588 176.300 0.013 0.000 1.127 102 R CA 1.606 57.706 56.100 0.000 0.000 0.968 102 R CB -0.550 29.746 30.300 -0.007 0.000 0.861 102 R HN 0.639 nan 8.270 nan 0.000 0.440 103 R N 0.856 121.367 120.500 0.018 0.000 2.073 103 R HA -0.114 4.201 4.340 -0.041 0.000 0.229 103 R C 2.147 178.486 176.300 0.065 0.000 1.120 103 R CA 1.501 57.621 56.100 0.034 0.000 0.967 103 R CB -0.080 30.234 30.300 0.023 0.000 0.862 103 R HN 0.263 nan 8.270 nan 0.000 0.436 104 E N -0.167 120.077 120.200 0.073 0.000 2.033 104 E HA -0.221 4.104 4.350 -0.041 0.000 0.199 104 E C 1.778 178.454 176.600 0.127 0.000 1.011 104 E CA 2.179 58.657 56.400 0.131 0.000 0.815 104 E CB -0.029 29.747 29.700 0.128 0.000 0.755 104 E HN 0.183 nan 8.360 nan 0.000 0.451 105 V N 1.489 121.449 119.914 0.077 0.000 2.287 105 V HA -0.242 3.853 4.120 -0.041 0.000 0.248 105 V C 2.547 178.684 176.094 0.072 0.000 1.053 105 V CA 2.109 64.437 62.300 0.047 0.000 1.027 105 V CB -0.635 31.184 31.823 -0.006 0.000 0.646 105 V HN 0.335 nan 8.190 nan 0.000 0.447 106 E N 0.050 120.288 120.200 0.063 0.000 2.051 106 E HA -0.175 4.150 4.350 -0.041 0.000 0.192 106 E C 2.231 178.905 176.600 0.123 0.000 0.991 106 E CA 1.409 57.862 56.400 0.089 0.000 0.799 106 E CB -0.200 29.534 29.700 0.056 0.000 0.748 106 E HN 0.541 nan 8.360 nan 0.000 0.449 107 L N -0.538 120.739 121.223 0.089 0.000 2.027 107 L HA -0.182 4.133 4.340 -0.041 0.000 0.206 107 L C 2.671 179.485 176.870 -0.094 0.000 1.074 107 L CA 1.386 56.267 54.840 0.068 0.000 0.745 107 L CB -0.586 41.563 42.059 0.150 0.000 0.898 107 L HN 0.294 nan 8.230 nan 0.000 0.433 108 H N -0.872 117.956 119.070 -0.404 0.000 2.353 108 H HA -0.282 4.249 4.556 -0.041 0.000 0.300 108 H C 2.224 177.351 175.328 -0.335 0.000 1.090 108 H CA 1.700 57.225 56.048 -0.872 0.000 1.327 108 H CB -0.052 29.351 29.762 -0.597 0.000 1.383 108 H HN 0.451 nan 8.280 nan 0.000 0.508 109 W N 1.907 123.147 121.300 -0.099 0.000 2.358 109 W HA -0.213 4.422 4.660 -0.042 0.000 0.303 109 W C 2.101 178.612 176.519 -0.014 0.000 1.208 109 W CA 1.268 58.569 57.345 -0.073 0.000 1.274 109 W CB -0.212 29.204 29.460 -0.073 0.000 1.138 109 W HN 0.195 nan 8.180 nan 0.000 0.515 110 R N 0.527 121.016 120.500 -0.019 0.000 2.096 110 R HA -0.102 4.213 4.340 -0.041 0.000 0.235 110 R C 2.425 178.714 176.300 -0.019 0.000 1.127 110 R CA 2.001 58.067 56.100 -0.057 0.000 0.968 110 R CB -0.666 29.663 30.300 0.048 0.000 0.861 110 R HN 0.112 nan 8.270 nan 0.000 0.440 111 A N -1.030 121.794 122.820 0.008 0.000 2.251 111 A HA 0.026 4.321 4.320 -0.041 0.000 0.209 111 A C 1.792 179.412 177.584 0.060 0.000 1.187 111 A CA 0.760 52.909 52.037 0.186 0.000 0.823 111 A CB -0.173 18.946 19.000 0.199 0.000 0.846 111 A HN 0.301 nan 8.150 nan 0.000 0.486 112 S N -0.373 115.265 115.700 -0.104 0.000 2.453 112 S HA -0.163 4.282 4.470 -0.041 0.000 0.231 112 S C 1.912 176.398 174.600 -0.190 0.000 1.005 112 S CA 1.298 59.427 58.200 -0.119 0.000 0.949 112 S CB -0.349 62.706 63.200 -0.241 0.000 0.774 112 S HN 0.708 nan 8.310 nan 0.000 0.510 113 Q N 0.099 119.755 119.800 -0.239 0.000 2.124 113 Q HA -0.057 4.258 4.340 -0.041 0.000 0.202 113 Q C 1.391 177.200 176.000 -0.318 0.000 0.977 113 Q CA 0.823 56.479 55.803 -0.245 0.000 0.850 113 Q CB -0.523 28.113 28.738 -0.171 0.000 0.901 113 Q HN 0.651 nan 8.270 nan 0.000 0.429 114 C N 2.465 121.464 119.300 -0.502 0.000 2.596 114 C HA 0.021 4.456 4.460 -0.041 0.000 0.414 114 C C -1.110 173.729 174.990 -0.252 0.000 1.396 114 C CA -1.443 57.233 59.018 -0.571 0.000 1.698 114 C CB 0.372 27.715 27.740 -0.662 0.000 2.572 114 C HN 0.313 nan 8.230 nan 0.000 0.604 115 P HA -0.095 nan 4.420 nan 0.000 0.221 115 P C 0.701 177.791 177.300 -0.350 0.000 1.145 115 P CA 1.599 64.546 63.100 -0.254 0.000 0.795 115 P CB -0.161 31.369 31.700 -0.283 0.000 0.775 116 H N -1.640 117.387 119.070 -0.073 0.000 2.505 116 H HA 0.346 4.878 4.556 -0.041 0.000 0.286 116 H C 0.432 175.746 175.328 -0.023 0.000 1.072 116 H CA -0.151 55.868 56.048 -0.048 0.000 1.141 116 H CB 0.355 30.088 29.762 -0.049 0.000 1.550 116 H HN 0.205 nan 8.280 nan 0.000 0.547 117 I N 0.865 121.474 120.570 0.064 0.000 2.498 117 I HA 0.071 4.216 4.170 -0.041 0.000 0.290 117 I C 0.110 176.298 176.117 0.120 0.000 1.032 117 I CA -0.922 60.450 61.300 0.120 0.000 1.073 117 I CB 3.274 41.381 38.000 0.179 0.000 1.251 117 I HN -0.184 nan 8.210 nan 0.000 0.426 118 V N 7.235 127.254 119.914 0.176 0.000 2.617 118 V HA 0.033 4.129 4.120 -0.041 0.000 0.304 118 V C 0.480 176.726 176.094 0.254 0.000 1.040 118 V CA 0.341 62.759 62.300 0.198 0.000 1.149 118 V CB 0.533 32.494 31.823 0.231 0.000 0.914 118 V HN 0.734 nan 8.190 nan 0.000 0.487 119 R N 5.882 126.469 120.500 0.145 0.000 2.265 119 R HA 0.429 4.744 4.340 -0.041 0.000 0.314 119 R C -0.316 176.038 176.300 0.090 0.000 1.053 119 R CA -0.570 55.587 56.100 0.095 0.000 0.931 119 R CB 0.651 30.983 30.300 0.055 0.000 1.024 119 R HN 0.802 nan 8.270 nan 0.000 0.457 120 I N 4.940 125.534 120.570 0.040 0.000 2.416 120 I HA -0.031 4.114 4.170 -0.041 0.000 0.288 120 I C 1.142 177.331 176.117 0.120 0.000 1.051 120 I CA -0.200 61.114 61.300 0.024 0.000 1.375 120 I CB 1.716 39.724 38.000 0.013 0.000 1.407 120 I HN 0.566 nan 8.210 nan 0.000 0.516 121 V N 4.830 124.786 119.914 0.070 0.000 2.500 121 V HA 0.062 4.157 4.120 -0.041 0.000 0.243 121 V C 0.199 176.309 176.094 0.027 0.000 1.039 121 V CA 1.379 63.712 62.300 0.055 0.000 1.053 121 V CB -0.282 31.514 31.823 -0.044 0.000 0.695 121 V HN 0.746 nan 8.190 nan 0.000 0.463 122 D N -2.118 118.268 120.400 -0.023 0.000 2.663 122 D HA 0.434 5.049 4.640 -0.041 0.000 0.233 122 D C -1.513 174.709 176.300 -0.130 0.000 1.240 122 D CA -0.099 53.837 54.000 -0.106 0.000 0.774 122 D CB 2.992 43.760 40.800 -0.053 0.000 1.443 122 D HN -0.138 nan 8.370 nan 0.000 0.441 123 V N 2.209 121.966 119.914 -0.262 0.000 2.483 123 V HA 0.431 4.526 4.120 -0.041 0.000 0.297 123 V C -0.980 174.948 176.094 -0.277 0.000 1.027 123 V CA -0.643 61.542 62.300 -0.192 0.000 0.855 123 V CB 1.172 32.869 31.823 -0.210 0.000 0.995 123 V HN 0.416 nan 8.190 nan 0.000 0.424 124 Y N 2.003 122.244 120.300 -0.098 0.000 2.420 124 Y HA 0.541 5.066 4.550 -0.042 0.000 0.334 124 Y C 0.427 176.290 175.900 -0.062 0.000 1.094 124 Y CA -0.622 57.436 58.100 -0.070 0.000 1.126 124 Y CB 1.726 40.152 38.460 -0.056 0.000 1.217 124 Y HN 0.612 nan 8.280 nan 0.000 0.462 125 E N 3.219 123.470 120.200 0.085 0.000 2.182 125 E HA 0.360 4.685 4.350 -0.041 0.000 0.258 125 E C -1.474 175.170 176.600 0.073 0.000 0.879 125 E CA -0.326 56.104 56.400 0.049 0.000 0.754 125 E CB 0.538 30.239 29.700 0.002 0.000 1.162 125 E HN 0.837 nan 8.360 nan 0.000 0.419 126 N N 3.312 122.055 118.700 0.072 0.000 2.469 126 N HA 0.441 5.156 4.740 -0.041 0.000 0.286 126 N C -1.105 174.450 175.510 0.075 0.000 1.275 126 N CA -0.808 52.285 53.050 0.072 0.000 0.790 126 N CB 1.655 40.179 38.487 0.060 0.000 1.446 126 N HN 0.277 nan 8.380 nan 0.000 0.501 127 L N 2.221 123.493 121.223 0.081 0.000 2.264 127 L HA 0.334 4.649 4.340 -0.041 0.000 0.289 127 L C -1.285 175.682 176.870 0.161 0.000 1.044 127 L CA -0.443 54.452 54.840 0.091 0.000 0.807 127 L CB 0.302 42.395 42.059 0.057 0.000 1.192 127 L HN 0.514 nan 8.230 nan 0.000 0.425 128 Y N 3.948 124.249 120.300 0.002 0.000 2.332 128 Y HA 0.519 5.044 4.550 -0.042 0.000 0.326 128 Y C 0.392 176.293 175.900 0.001 0.000 0.978 128 Y CA -1.090 57.010 58.100 0.000 0.000 1.205 128 Y CB 1.459 39.918 38.460 -0.001 0.000 1.131 128 Y HN 0.690 nan 8.280 nan 0.000 0.462 129 A N 4.194 126.800 122.820 -0.358 0.000 2.519 129 A HA 0.021 4.316 4.320 -0.041 0.000 0.297 129 A C 1.546 179.037 177.584 -0.156 0.000 1.472 129 A CA 1.432 53.274 52.037 -0.325 0.000 0.739 129 A CB -2.041 16.649 19.000 -0.518 0.000 1.096 129 A HN 2.455 nan 8.150 nan 0.000 0.414 130 G N -1.310 107.445 108.800 -0.075 0.000 2.269 130 G HA2 -0.287 3.648 3.960 -0.041 0.000 0.277 130 G HA3 -0.287 3.648 3.960 -0.041 0.000 0.277 130 G C 0.218 175.103 174.900 -0.026 0.000 1.008 130 G CA 1.528 46.605 45.100 -0.038 0.000 0.774 130 G HN 1.320 nan 8.290 nan 0.000 0.511 131 R N -0.765 119.725 120.500 -0.017 0.000 2.750 131 R HA 0.516 4.831 4.340 -0.041 0.000 0.281 131 R C 0.313 176.638 176.300 0.043 0.000 0.972 131 R CA -0.930 55.175 56.100 0.008 0.000 0.912 131 R CB 1.372 31.672 30.300 0.001 0.000 1.187 131 R HN 0.153 nan 8.270 nan 0.000 0.464 132 K N 0.956 121.378 120.400 0.036 0.000 2.319 132 K HA 0.229 4.525 4.320 -0.041 0.000 0.265 132 K C -0.827 175.807 176.600 0.056 0.000 1.000 132 K CA 0.161 56.473 56.287 0.042 0.000 0.943 132 K CB 0.679 33.193 32.500 0.024 0.000 0.950 132 K HN 0.428 nan 8.250 nan 0.000 0.485 133 C N 3.196 122.530 119.300 0.057 0.000 2.608 133 C HA 0.319 4.755 4.460 -0.041 0.000 0.325 133 C C -1.230 173.781 174.990 0.035 0.000 1.147 133 C CA -1.043 58.008 59.018 0.056 0.000 1.359 133 C CB 0.921 28.705 27.740 0.073 0.000 1.912 133 C HN 0.546 nan 8.230 nan 0.000 0.466 134 L N 4.712 125.948 121.223 0.022 0.000 2.265 134 L HA 0.567 4.882 4.340 -0.041 0.000 0.288 134 L C -0.243 176.633 176.870 0.009 0.000 1.058 134 L CA 0.239 55.087 54.840 0.012 0.000 0.809 134 L CB 0.751 42.811 42.059 0.001 0.000 1.179 134 L HN 0.553 nan 8.230 nan 0.000 0.429 135 L N 5.577 126.814 121.223 0.023 0.000 2.325 135 L HA 0.560 4.876 4.340 -0.041 0.000 0.281 135 L C -0.196 176.684 176.870 0.017 0.000 1.004 135 L CA -0.377 54.462 54.840 -0.001 0.000 0.823 135 L CB 1.835 43.872 42.059 -0.036 0.000 1.236 135 L HN 0.391 nan 8.230 nan 0.000 0.415 136 I N 3.761 124.318 120.570 -0.022 0.000 2.321 136 I HA 0.318 4.463 4.170 -0.041 0.000 0.291 136 I C -0.257 175.820 176.117 -0.067 0.000 0.998 136 I CA -0.771 60.505 61.300 -0.039 0.000 1.227 136 I CB 1.941 39.912 38.000 -0.049 0.000 1.368 136 I HN 0.233 nan 8.210 nan 0.000 0.466 137 V N 7.655 127.520 119.914 -0.081 0.000 2.383 137 V HA 0.445 4.541 4.120 -0.041 0.000 0.275 137 V C 0.286 176.343 176.094 -0.062 0.000 1.036 137 V CA -0.384 61.824 62.300 -0.153 0.000 0.889 137 V CB 1.187 32.824 31.823 -0.309 0.000 0.985 137 V HN 0.699 nan 8.190 nan 0.000 0.459 138 M N 2.857 122.467 119.600 0.016 0.000 2.644 138 M HA 0.685 5.140 4.480 -0.041 0.000 0.304 138 M C -0.138 176.304 176.300 0.237 0.000 1.215 138 M CA -0.877 54.483 55.300 0.101 0.000 0.871 138 M CB 1.952 34.605 32.600 0.088 0.000 1.740 138 M HN 0.714 nan 8.290 nan 0.000 0.464 139 E N 0.374 120.725 120.200 0.252 0.000 2.459 139 E HA 0.067 4.392 4.350 -0.041 0.000 0.264 139 E C -1.015 175.651 176.600 0.110 0.000 1.055 139 E CA -0.494 56.048 56.400 0.236 0.000 0.957 139 E CB 0.742 30.529 29.700 0.145 0.000 0.952 139 E HN 0.674 nan 8.360 nan 0.000 0.448 140 C N 4.446 123.738 119.300 -0.013 0.000 2.373 140 C HA 0.275 4.710 4.460 -0.041 0.000 0.354 140 C C 0.245 175.227 174.990 -0.014 0.000 1.249 140 C CA -0.572 58.420 59.018 -0.044 0.000 1.784 140 C CB -1.431 26.219 27.740 -0.150 0.000 2.408 140 C HN 0.659 nan 8.230 nan 0.000 0.542 141 L N 6.534 127.767 121.223 0.016 0.000 2.475 141 L HA 0.270 4.585 4.340 -0.041 0.000 0.253 141 L C 0.596 177.489 176.870 0.039 0.000 1.137 141 L CA -0.060 54.801 54.840 0.035 0.000 1.058 141 L CB 0.072 42.158 42.059 0.045 0.000 1.382 141 L HN 0.756 nan 8.230 nan 0.000 0.416 142 D N -0.897 119.519 120.400 0.028 0.000 2.328 142 D HA -0.035 4.580 4.640 -0.041 0.000 0.226 142 D C 1.775 178.103 176.300 0.047 0.000 1.066 142 D CA 0.133 54.151 54.000 0.029 0.000 0.861 142 D CB 0.338 41.144 40.800 0.011 0.000 0.912 142 D HN 0.357 nan 8.370 nan 0.000 0.521 143 G N -0.248 108.599 108.800 0.078 0.000 2.598 143 G HA2 0.325 4.261 3.960 -0.041 0.000 0.215 143 G HA3 0.325 4.261 3.960 -0.041 0.000 0.215 143 G C 0.999 175.974 174.900 0.125 0.000 1.131 143 G CA 0.025 45.185 45.100 0.101 0.000 0.785 143 G HN 0.716 nan 8.290 nan 0.000 0.539 144 G N -0.419 108.448 108.800 0.112 0.000 2.760 144 G HA2 -0.171 3.764 3.960 -0.041 0.000 0.246 144 G HA3 -0.171 3.764 3.960 -0.041 0.000 0.246 144 G C -0.312 174.662 174.900 0.124 0.000 1.359 144 G CA -0.339 44.822 45.100 0.102 0.000 0.861 144 G HN 0.474 nan 8.290 nan 0.000 0.541 145 E N -0.633 119.629 120.200 0.103 0.000 2.392 145 E HA 0.356 4.681 4.350 -0.041 0.000 0.259 145 E C 1.596 178.243 176.600 0.079 0.000 1.108 145 E CA -0.188 56.256 56.400 0.074 0.000 0.916 145 E CB 1.112 30.874 29.700 0.103 0.000 0.989 145 E HN 0.619 nan 8.360 nan 0.000 0.432 146 L N 1.269 122.453 121.223 -0.065 0.000 2.017 146 L HA -0.155 4.160 4.340 -0.041 0.000 0.208 146 L C 1.545 178.329 176.870 -0.142 0.000 1.073 146 L CA 1.809 56.556 54.840 -0.156 0.000 0.745 146 L CB -0.242 41.516 42.059 -0.501 0.000 0.894 146 L HN 0.590 nan 8.230 nan 0.000 0.432 147 F N -1.157 118.850 119.950 0.094 0.000 2.780 147 F HA 0.003 4.504 4.527 -0.042 0.000 0.299 147 F C 2.258 178.069 175.800 0.019 0.000 1.146 147 F CA 0.469 58.498 58.000 0.049 0.000 1.428 147 F CB -0.200 38.877 39.000 0.129 0.000 1.115 147 F HN 0.052 nan 8.300 nan 0.000 0.583 148 S N -0.139 115.671 115.700 0.184 0.000 2.395 148 S HA -0.061 4.384 4.470 -0.041 0.000 0.225 148 S C 2.034 176.664 174.600 0.050 0.000 1.027 148 S CA 0.579 58.846 58.200 0.112 0.000 0.965 148 S CB -0.112 63.154 63.200 0.110 0.000 0.812 148 S HN 0.318 nan 8.310 nan 0.000 0.482 149 R N 0.654 121.181 120.500 0.046 0.000 2.092 149 R HA 0.035 4.350 4.340 -0.041 0.000 0.231 149 R C 1.877 178.130 176.300 -0.078 0.000 1.119 149 R CA 0.963 57.046 56.100 -0.027 0.000 0.970 149 R CB -0.301 29.957 30.300 -0.069 0.000 0.864 149 R HN 0.332 nan 8.270 nan 0.000 0.440 150 I N 0.684 121.198 120.570 -0.094 0.000 2.353 150 I HA -0.219 3.927 4.170 -0.041 0.000 0.248 150 I C 2.230 178.245 176.117 -0.170 0.000 1.119 150 I CA 1.290 62.441 61.300 -0.248 0.000 1.417 150 I CB -1.023 36.771 38.000 -0.344 0.000 1.078 150 I HN 0.254 nan 8.210 nan 0.000 0.421 151 Q N 0.544 120.293 119.800 -0.085 0.000 2.541 151 Q HA -0.154 4.161 4.340 -0.041 0.000 0.215 151 Q C -0.430 175.534 176.000 -0.060 0.000 0.977 151 Q CA 0.728 56.485 55.803 -0.078 0.000 0.934 151 Q CB 0.121 28.827 28.738 -0.052 0.000 0.988 151 Q HN 0.377 nan 8.270 nan 0.000 0.521 152 D N 0.134 120.499 120.400 -0.057 0.000 2.863 152 D HA 0.253 4.868 4.640 -0.041 0.000 0.323 152 D C -0.558 175.718 176.300 -0.041 0.000 1.286 152 D CA -0.082 53.893 54.000 -0.041 0.000 0.921 152 D CB 0.613 41.394 40.800 -0.032 0.000 1.024 152 D HN 0.076 nan 8.370 nan 0.000 0.505 153 R N -0.291 120.185 120.500 -0.039 0.000 2.994 153 R HA 0.874 5.189 4.340 -0.041 0.000 0.106 153 R C 0.090 176.377 176.300 -0.022 0.000 0.654 153 R CA -0.758 55.326 56.100 -0.027 0.000 0.423 153 R CB 0.573 30.863 30.300 -0.018 0.000 0.572 153 R HN 0.183 nan 8.270 nan 0.000 0.333 158 F N 2.137 122.065 119.950 -0.037 0.000 2.404 158 F HA 0.600 5.101 4.527 -0.042 0.000 0.345 158 F C 0.959 176.743 175.800 -0.026 0.000 1.110 158 F CA 0.553 58.538 58.000 -0.025 0.000 1.130 158 F CB 1.384 40.376 39.000 -0.014 0.000 1.129 158 F HN 0.814 nan 8.300 nan 0.000 0.500 159 T N 0.916 115.191 114.554 -0.465 0.000 2.932 159 T HA 0.234 4.559 4.350 -0.041 0.000 0.289 159 T C 0.719 175.127 174.700 -0.487 0.000 1.039 159 T CA -0.747 61.137 62.100 -0.360 0.000 1.024 159 T CB 1.756 70.501 68.868 -0.205 0.000 1.090 159 T HN 0.812 nan 8.240 nan 0.000 0.496 160 E N 0.397 120.442 120.200 -0.257 0.000 2.118 160 E HA -0.225 4.100 4.350 -0.041 0.000 0.195 160 E C 2.147 178.639 176.600 -0.180 0.000 0.992 160 E CA 1.000 57.319 56.400 -0.135 0.000 0.804 160 E CB -0.001 29.708 29.700 0.015 0.000 0.741 160 E HN 0.682 nan 8.360 nan 0.000 0.458 161 R N 0.487 120.853 120.500 -0.223 0.000 2.092 161 R HA -0.146 4.169 4.340 -0.041 0.000 0.231 161 R C 1.844 177.969 176.300 -0.293 0.000 1.119 161 R CA 1.679 57.618 56.100 -0.268 0.000 0.970 161 R CB 0.033 30.215 30.300 -0.196 0.000 0.864 161 R HN 0.196 nan 8.270 nan 0.000 0.440 162 E N -0.052 119.963 120.200 -0.310 0.000 2.107 162 E HA -0.114 4.211 4.350 -0.041 0.000 0.191 162 E C 1.942 178.422 176.600 -0.200 0.000 0.982 162 E CA 0.965 57.221 56.400 -0.240 0.000 0.809 162 E CB -0.044 29.517 29.700 -0.232 0.000 0.756 162 E HN 0.454 nan 8.360 nan 0.000 0.459 163 A N 1.032 123.652 122.820 -0.332 0.000 1.902 163 A HA -0.222 4.073 4.320 -0.041 0.000 0.217 163 A C 2.263 179.818 177.584 -0.049 0.000 1.181 163 A CA 1.799 53.811 52.037 -0.041 0.000 0.623 163 A CB -0.684 18.334 19.000 0.031 0.000 0.818 163 A HN 0.243 nan 8.150 nan 0.000 0.443 164 S N -0.602 114.850 115.700 -0.413 0.000 2.399 164 S HA -0.198 4.247 4.470 -0.041 0.000 0.231 164 S C 1.823 176.182 174.600 -0.401 0.000 1.022 164 S CA 1.761 59.441 58.200 -0.866 0.000 0.983 164 S CB -0.320 62.030 63.200 -1.417 0.000 0.803 164 S HN 0.660 nan 8.310 nan 0.000 0.480 165 E N 0.157 120.210 120.200 -0.246 0.000 2.112 165 E HA 0.046 4.371 4.350 -0.041 0.000 0.190 165 E C 1.960 178.533 176.600 -0.046 0.000 0.979 165 E CA 1.061 57.382 56.400 -0.132 0.000 0.814 165 E CB -0.110 29.535 29.700 -0.091 0.000 0.762 165 E HN 0.569 nan 8.360 nan 0.000 0.460 166 I N 0.536 121.112 120.570 0.010 0.000 2.163 166 I HA -0.276 3.870 4.170 -0.041 0.000 0.240 166 I C 2.256 178.392 176.117 0.032 0.000 1.081 166 I CA 0.750 62.083 61.300 0.056 0.000 1.353 166 I CB -0.172 37.911 38.000 0.139 0.000 1.054 166 I HN 0.188 nan 8.210 nan 0.000 0.407 167 M N 0.559 120.211 119.600 0.088 0.000 2.144 167 M HA -0.252 4.203 4.480 -0.041 0.000 0.260 167 M C 2.266 178.665 176.300 0.164 0.000 1.067 167 M CA 1.710 57.118 55.300 0.181 0.000 1.095 167 M CB -1.193 31.622 32.600 0.359 0.000 1.365 167 M HN 0.206 nan 8.290 nan 0.000 0.406 168 K N 0.091 120.517 120.400 0.042 0.000 2.097 168 K HA -0.123 4.172 4.320 -0.041 0.000 0.205 168 K C 2.063 178.624 176.600 -0.065 0.000 1.050 168 K CA 1.796 58.089 56.287 0.009 0.000 0.938 168 K CB 0.027 32.482 32.500 -0.075 0.000 0.718 168 K HN 0.379 nan 8.250 nan 0.000 0.442 169 S N 0.229 115.839 115.700 -0.150 0.000 2.436 169 S HA -0.040 4.406 4.470 -0.041 0.000 0.228 169 S C 1.975 176.334 174.600 -0.401 0.000 1.014 169 S CA 0.560 58.501 58.200 -0.430 0.000 0.950 169 S CB -0.416 62.544 63.200 -0.400 0.000 0.784 169 S HN 0.332 nan 8.310 nan 0.000 0.504 170 I N 2.412 122.871 120.570 -0.184 0.000 2.179 170 I HA -0.045 4.100 4.170 -0.041 0.000 0.242 170 I C 2.965 179.002 176.117 -0.134 0.000 1.088 170 I CA 1.181 62.389 61.300 -0.153 0.000 1.357 170 I CB -1.181 36.751 38.000 -0.114 0.000 1.051 170 I HN 0.473 nan 8.210 nan 0.000 0.409 171 G N 0.500 109.278 108.800 -0.037 0.000 2.469 171 G HA2 -0.268 3.667 3.960 -0.041 0.000 0.219 171 G HA3 -0.268 3.667 3.960 -0.041 0.000 0.219 171 G C 1.537 176.425 174.900 -0.019 0.000 1.150 171 G CA 0.844 45.960 45.100 0.027 0.000 0.763 171 G HN 0.434 nan 8.290 nan 0.000 0.561 172 E N 0.395 120.557 120.200 -0.063 0.000 2.110 172 E HA -0.038 4.287 4.350 -0.041 0.000 0.193 172 E C 2.950 179.554 176.600 0.006 0.000 0.988 172 E CA 0.656 57.029 56.400 -0.044 0.000 0.804 172 E CB -0.165 29.458 29.700 -0.129 0.000 0.745 172 E HN 0.435 nan 8.360 nan 0.000 0.458 173 A N 1.620 124.417 122.820 -0.038 0.000 1.845 173 A HA -0.193 4.102 4.320 -0.041 0.000 0.215 173 A C 2.123 179.729 177.584 0.036 0.000 1.195 173 A CA 1.185 53.248 52.037 0.043 0.000 0.616 173 A CB -0.511 18.491 19.000 0.003 0.000 0.832 173 A HN 0.111 nan 8.150 nan 0.000 0.443 174 I N 0.285 120.795 120.570 -0.099 0.000 2.151 174 I HA -0.312 3.833 4.170 -0.041 0.000 0.243 174 I C 2.672 178.627 176.117 -0.269 0.000 1.080 174 I CA 2.170 63.321 61.300 -0.249 0.000 1.339 174 I CB -1.635 36.130 38.000 -0.391 0.000 1.039 174 I HN 0.651 nan 8.210 nan 0.000 0.409 175 Q N 0.113 119.843 119.800 -0.117 0.000 2.135 175 Q HA -0.282 4.033 4.340 -0.041 0.000 0.204 175 Q C 2.441 178.498 176.000 0.095 0.000 0.981 175 Q CA 1.946 57.744 55.803 -0.008 0.000 0.856 175 Q CB -0.418 28.357 28.738 0.062 0.000 0.902 175 Q HN 0.540 nan 8.270 nan 0.000 0.425 176 Y N 0.343 120.653 120.300 0.016 0.000 2.220 176 Y HA -0.118 4.407 4.550 -0.041 0.000 0.291 176 Y C 1.716 177.670 175.900 0.090 0.000 1.129 176 Y CA 1.407 59.539 58.100 0.054 0.000 1.161 176 Y CB -0.130 38.366 38.460 0.059 0.000 0.997 176 Y HN 0.108 nan 8.280 nan 0.000 0.522 177 L N -0.679 120.642 121.223 0.163 0.000 1.989 177 L HA -0.322 3.993 4.340 -0.041 0.000 0.211 177 L C 2.503 179.474 176.870 0.169 0.000 1.071 177 L CA 2.005 56.944 54.840 0.166 0.000 0.749 177 L CB -0.870 41.350 42.059 0.268 0.000 0.890 177 L HN 0.378 nan 8.230 nan 0.000 0.431 178 H N -1.000 118.078 119.070 0.013 0.000 2.387 178 H HA -0.150 4.381 4.556 -0.042 0.000 0.299 178 H C 2.542 177.848 175.328 -0.037 0.000 1.090 178 H CA 1.295 57.344 56.048 0.002 0.000 1.332 178 H CB 0.086 29.862 29.762 0.023 0.000 1.386 178 H HN 0.438 nan 8.280 nan 0.000 0.516 179 S N 1.396 117.129 115.700 0.055 0.000 2.447 179 S HA -0.098 4.347 4.470 -0.041 0.000 0.233 179 S C 1.792 176.326 174.600 -0.110 0.000 1.006 179 S CA 1.009 59.190 58.200 -0.032 0.000 0.957 179 S CB -0.625 62.544 63.200 -0.053 0.000 0.773 179 S HN 0.575 nan 8.310 nan 0.000 0.507 180 I N -1.976 118.485 120.570 -0.181 0.000 3.884 180 I HA 0.472 4.618 4.170 -0.041 0.000 0.330 180 I C -0.272 175.804 176.117 -0.068 0.000 1.451 180 I CA -0.569 60.631 61.300 -0.167 0.000 1.165 180 I CB -1.132 36.698 38.000 -0.282 0.000 1.097 180 I HN 0.040 nan 8.210 nan 0.000 0.404 181 N N 1.567 120.247 118.700 -0.033 0.000 2.783 181 N HA -0.120 4.595 4.740 -0.041 0.000 0.247 181 N C -0.886 174.627 175.510 0.005 0.000 1.089 181 N CA 0.662 53.700 53.050 -0.020 0.000 0.690 181 N CB -1.097 37.375 38.487 -0.025 0.000 0.991 181 N HN 0.553 nan 8.380 nan 0.000 0.552 182 I N -0.029 120.569 120.570 0.046 0.000 2.466 182 I HA 0.630 4.775 4.170 -0.041 0.000 0.289 182 I C 0.137 176.334 176.117 0.132 0.000 1.026 182 I CA -0.916 60.445 61.300 0.100 0.000 1.078 182 I CB 1.865 39.968 38.000 0.172 0.000 1.249 182 I HN 0.127 nan 8.210 nan 0.000 0.429 183 A N 3.815 126.686 122.820 0.084 0.000 2.305 183 A HA 0.365 4.660 4.320 -0.041 0.000 0.322 183 A C 0.315 177.979 177.584 0.134 0.000 1.187 183 A CA -0.280 51.818 52.037 0.101 0.000 0.825 183 A CB 0.434 19.445 19.000 0.018 0.000 1.164 183 A HN 0.921 nan 8.150 nan 0.000 0.498 184 H N 1.576 120.683 119.070 0.061 0.000 2.355 184 H HA 0.045 4.575 4.556 -0.043 0.000 0.303 184 H C 0.929 176.239 175.328 -0.031 0.000 1.061 184 H CA 1.824 57.830 56.048 -0.070 0.000 1.368 184 H CB 0.065 29.728 29.762 -0.164 0.000 1.412 184 H HN 0.775 nan 8.280 nan 0.000 0.523 185 R N -0.773 119.813 120.500 0.143 0.000 3.954 185 R HA -0.187 4.128 4.340 -0.041 0.000 0.422 185 R C -0.719 175.576 176.300 -0.009 0.000 1.091 185 R CA 1.136 57.281 56.100 0.075 0.000 1.168 185 R CB -2.116 28.246 30.300 0.103 0.000 1.752 185 R HN 0.512 nan 8.270 nan 0.000 0.547 186 D N -0.054 120.444 120.400 0.163 0.000 3.404 186 D HA 0.140 4.755 4.640 -0.041 0.000 0.329 186 D C -0.922 175.472 176.300 0.158 0.000 1.421 186 D CA -0.108 53.903 54.000 0.019 0.000 0.742 186 D CB 0.746 41.445 40.800 -0.169 0.000 1.290 186 D HN -0.031 nan 8.370 nan 0.000 0.600 187 V N 2.862 122.804 119.914 0.047 0.000 2.370 187 V HA 0.291 4.386 4.120 -0.041 0.000 0.257 187 V C 0.429 176.481 176.094 -0.071 0.000 1.064 187 V CA 0.137 62.342 62.300 -0.159 0.000 0.975 187 V CB 0.128 31.826 31.823 -0.209 0.000 1.067 187 V HN 0.201 nan 8.190 nan 0.000 0.485 188 K N 4.380 124.744 120.400 -0.060 0.000 2.444 188 K HA 0.666 4.961 4.320 -0.041 0.000 0.252 188 K C -2.567 174.040 176.600 0.011 0.000 0.993 188 K CA -2.059 54.221 56.287 -0.012 0.000 0.847 188 K CB 1.571 34.058 32.500 -0.022 0.000 1.340 188 K HN -0.021 nan 8.250 nan 0.000 0.446 189 P HA -0.246 nan 4.420 nan 0.000 0.218 189 P C 0.248 177.598 177.300 0.083 0.000 1.154 189 P CA 1.638 64.850 63.100 0.187 0.000 0.872 189 P CB 0.097 32.051 31.700 0.423 0.000 0.790 190 E N -1.456 118.779 120.200 0.057 0.000 2.338 190 E HA -0.092 4.233 4.350 -0.041 0.000 0.197 190 E C 1.131 177.741 176.600 0.016 0.000 1.007 190 E CA 0.794 57.219 56.400 0.041 0.000 0.849 190 E CB -0.843 28.873 29.700 0.027 0.000 0.774 190 E HN 0.462 nan 8.360 nan 0.000 0.506 191 N N -0.292 118.402 118.700 -0.010 0.000 2.280 191 N HA 0.145 4.861 4.740 -0.041 0.000 0.192 191 N C -0.652 174.816 175.510 -0.071 0.000 1.109 191 N CA -0.103 52.933 53.050 -0.022 0.000 0.855 191 N CB 0.491 38.967 38.487 -0.020 0.000 0.974 191 N HN 0.018 nan 8.380 nan 0.000 0.482 192 L N 2.199 123.363 121.223 -0.099 0.000 2.301 192 L HA 0.474 4.789 4.340 -0.041 0.000 0.278 192 L C -0.895 175.865 176.870 -0.183 0.000 1.022 192 L CA -0.345 54.394 54.840 -0.170 0.000 0.854 192 L CB 0.886 42.806 42.059 -0.231 0.000 1.226 192 L HN -0.078 nan 8.230 nan 0.000 0.429 193 L N 1.946 123.071 121.223 -0.164 0.000 2.323 193 L HA 0.567 4.882 4.340 -0.041 0.000 0.265 193 L C -1.009 175.746 176.870 -0.191 0.000 1.012 193 L CA -0.962 53.808 54.840 -0.117 0.000 0.820 193 L CB 1.898 43.949 42.059 -0.013 0.000 1.334 193 L HN 0.238 nan 8.230 nan 0.000 0.427 194 Y N -0.642 119.655 120.300 -0.005 0.000 2.387 194 Y HA 0.169 4.694 4.550 -0.041 0.000 0.330 194 Y C 1.566 177.465 175.900 -0.001 0.000 1.133 194 Y CA -0.288 57.810 58.100 -0.003 0.000 1.152 194 Y CB 1.914 40.369 38.460 -0.009 0.000 1.215 194 Y HN 0.727 nan 8.280 nan 0.000 0.466 195 T N -2.150 112.517 114.554 0.189 0.000 2.821 195 T HA -0.011 4.315 4.350 -0.041 0.000 0.267 195 T C 0.579 175.321 174.700 0.069 0.000 1.046 195 T CA 1.254 63.408 62.100 0.091 0.000 1.139 195 T CB -0.267 68.636 68.868 0.058 0.000 0.871 195 T HN 0.543 nan 8.240 nan 0.000 0.454 196 S N -0.846 114.899 115.700 0.075 0.000 2.776 196 S HA 0.545 4.990 4.470 -0.041 0.000 0.292 196 S C 0.152 174.754 174.600 0.004 0.000 1.187 196 S CA -1.173 57.045 58.200 0.029 0.000 0.834 196 S CB 1.979 65.183 63.200 0.008 0.000 1.199 196 S HN 0.050 nan 8.310 nan 0.000 0.514 197 K N -0.127 120.262 120.400 -0.018 0.000 2.323 197 K HA 0.187 4.482 4.320 -0.041 0.000 0.197 197 K C 0.076 176.633 176.600 -0.070 0.000 1.043 197 K CA 0.067 56.324 56.287 -0.049 0.000 0.997 197 K CB 0.001 32.483 32.500 -0.030 0.000 0.807 197 K HN 0.446 nan 8.250 nan 0.000 0.497 198 R N 1.827 122.298 120.500 -0.048 0.000 2.583 198 R HA -0.055 4.261 4.340 -0.041 0.000 0.274 198 R C -1.615 174.642 176.300 -0.071 0.000 0.998 198 R CA -0.598 55.474 56.100 -0.047 0.000 1.081 198 R CB 0.040 30.323 30.300 -0.027 0.000 0.940 198 R HN 0.037 nan 8.270 nan 0.000 0.413 199 P HA -0.112 nan 4.420 nan 0.000 0.230 199 P C -0.443 176.814 177.300 -0.072 0.000 1.158 199 P CA 1.121 64.170 63.100 -0.085 0.000 0.769 199 P CB 0.049 31.715 31.700 -0.057 0.000 0.807 200 N N -0.996 117.679 118.700 -0.042 0.000 2.279 200 N HA 0.306 5.021 4.740 -0.041 0.000 0.226 200 N C 0.370 175.887 175.510 0.012 0.000 1.126 200 N CA -0.500 52.542 53.050 -0.012 0.000 0.846 200 N CB -0.108 38.375 38.487 -0.007 0.000 1.050 200 N HN -0.053 nan 8.380 nan 0.000 0.502 201 A N 0.771 123.593 122.820 0.003 0.000 2.466 201 A HA 0.313 4.609 4.320 -0.041 0.000 0.238 201 A C 0.249 177.952 177.584 0.197 0.000 1.074 201 A CA -0.218 51.864 52.037 0.075 0.000 0.774 201 A CB 0.174 19.210 19.000 0.061 0.000 1.015 201 A HN 0.305 nan 8.150 nan 0.000 0.498 202 I N 1.554 122.228 120.570 0.174 0.000 2.440 202 I HA 0.212 4.357 4.170 -0.041 0.000 0.294 202 I C 0.052 176.259 176.117 0.151 0.000 0.995 202 I CA -0.484 60.901 61.300 0.142 0.000 1.306 202 I CB 0.996 38.979 38.000 -0.028 0.000 1.407 202 I HN 0.579 nan 8.210 nan 0.000 0.501 203 L N 7.530 128.787 121.223 0.056 0.000 2.305 203 L HA 0.336 4.651 4.340 -0.041 0.000 0.281 203 L C -0.178 176.655 176.870 -0.062 0.000 1.085 203 L CA 0.380 55.049 54.840 -0.286 0.000 0.813 203 L CB 0.090 41.910 42.059 -0.399 0.000 1.157 203 L HN 0.518 nan 8.230 nan 0.000 0.436 204 K N 4.696 125.021 120.400 -0.126 0.000 2.426 204 K HA 0.489 4.784 4.320 -0.041 0.000 0.251 204 K C -1.604 174.966 176.600 -0.049 0.000 0.941 204 K CA -1.059 55.211 56.287 -0.029 0.000 0.808 204 K CB 2.495 34.994 32.500 -0.003 0.000 1.265 204 K HN 0.417 nan 8.250 nan 0.000 0.432 205 L N 1.727 122.941 121.223 -0.015 0.000 2.325 205 L HA 0.444 4.759 4.340 -0.041 0.000 0.279 205 L C -0.239 176.650 176.870 0.031 0.000 1.054 205 L CA 0.420 55.223 54.840 -0.062 0.000 0.804 205 L CB 1.497 43.474 42.059 -0.136 0.000 1.200 205 L HN 0.859 nan 8.230 nan 0.000 0.436 206 T N -0.037 114.534 114.554 0.029 0.000 2.888 206 T HA 0.559 4.884 4.350 -0.041 0.000 0.288 206 T C -0.750 174.040 174.700 0.150 0.000 1.063 206 T CA -0.648 61.535 62.100 0.138 0.000 1.010 206 T CB 1.306 70.254 68.868 0.134 0.000 1.214 206 T HN 0.732 nan 8.240 nan 0.000 0.533 207 D N -0.223 120.314 120.400 0.228 0.000 4.669 207 D HA -0.149 4.466 4.640 -0.041 0.000 0.240 207 D C -0.947 175.349 176.300 -0.006 0.000 1.111 207 D CA 0.143 54.255 54.000 0.188 0.000 1.179 207 D CB -1.008 39.875 40.800 0.138 0.000 0.750 207 D HN 0.552 nan 8.370 nan 0.000 0.360 208 F N 1.031 120.977 119.950 -0.007 0.000 2.713 208 F HA 0.349 4.852 4.527 -0.040 0.000 0.294 208 F C 2.180 177.963 175.800 -0.028 0.000 1.152 208 F CA 0.241 58.190 58.000 -0.086 0.000 1.385 208 F CB 0.604 39.585 39.000 -0.030 0.000 0.981 208 F HN 0.387 nan 8.300 nan 0.000 0.514 209 G N -0.885 107.990 108.800 0.124 0.000 2.509 209 G HA2 -0.216 3.719 3.960 -0.041 0.000 0.218 209 G HA3 -0.216 3.719 3.960 -0.041 0.000 0.218 209 G C 1.205 176.073 174.900 -0.054 0.000 1.124 209 G CA 0.647 45.793 45.100 0.078 0.000 0.776 209 G HN 0.401 nan 8.290 nan 0.000 0.547 210 F N 0.582 120.461 119.950 -0.118 0.000 2.706 210 F HA 0.536 5.038 4.527 -0.042 0.000 0.313 210 F C 1.594 177.323 175.800 -0.119 0.000 1.096 210 F CA -0.626 57.309 58.000 -0.109 0.000 1.219 210 F CB 0.643 39.571 39.000 -0.120 0.000 1.051 210 F HN 0.131 nan 8.300 nan 0.000 0.568 211 A N 1.586 124.405 122.820 -0.001 0.000 2.445 211 A HA 0.362 4.658 4.320 -0.041 0.000 0.242 211 A C 0.117 177.738 177.584 0.063 0.000 1.075 211 A CA 0.178 52.221 52.037 0.011 0.000 0.777 211 A CB 0.321 19.387 19.000 0.110 0.000 1.013 211 A HN 0.270 nan 8.150 nan 0.000 0.493 212 K N 1.256 121.694 120.400 0.063 0.000 2.502 212 K HA 0.320 4.615 4.320 -0.041 0.000 0.257 212 K C -0.841 175.786 176.600 0.045 0.000 0.938 212 K CA -0.492 55.821 56.287 0.043 0.000 0.819 212 K CB 1.714 34.229 32.500 0.026 0.000 1.333 212 K HN 0.858 nan 8.250 nan 0.000 0.434 213 E N 0.651 120.870 120.200 0.032 0.000 2.354 213 E HA 0.033 4.359 4.350 -0.041 0.000 0.269 213 E C 0.380 176.978 176.600 -0.003 0.000 1.036 213 E CA 0.045 56.456 56.400 0.020 0.000 0.876 213 E CB 1.050 30.760 29.700 0.016 0.000 1.009 213 E HN 0.656 nan 8.360 nan 0.000 0.416 214 T N -1.393 113.151 114.554 -0.016 0.000 3.086 214 T HA 0.042 4.368 4.350 -0.041 0.000 0.250 214 T C 0.694 175.371 174.700 -0.037 0.000 1.074 214 T CA -0.133 61.945 62.100 -0.037 0.000 0.988 214 T CB -0.013 68.818 68.868 -0.062 0.000 0.988 214 T HN 0.461 nan 8.240 nan 0.000 0.530 228 Y N -0.607 119.303 120.300 -0.650 0.000 2.809 228 Y HA 0.541 5.066 4.550 -0.041 0.000 0.251 228 Y C 0.169 175.956 175.900 -0.190 0.000 1.136 228 Y CA -0.824 57.097 58.100 -0.299 0.000 1.185 228 Y CB -0.287 38.133 38.460 -0.067 0.000 1.260 228 Y HN 0.063 nan 8.280 nan 0.000 0.576 229 Y N -2.038 118.180 120.300 -0.138 0.000 2.957 229 Y HA 0.460 4.985 4.550 -0.042 0.000 0.274 229 Y C -0.734 175.120 175.900 -0.076 0.000 1.065 229 Y CA -1.330 56.701 58.100 -0.115 0.000 1.273 229 Y CB -0.628 37.696 38.460 -0.226 0.000 1.358 229 Y HN 0.003 nan 8.280 nan 0.000 0.585 230 V N 2.274 122.053 119.914 -0.225 0.000 2.607 230 V HA 0.835 4.930 4.120 -0.041 0.000 0.289 230 V C 0.652 176.725 176.094 -0.034 0.000 1.053 230 V CA -0.296 61.928 62.300 -0.126 0.000 0.996 230 V CB 0.907 32.591 31.823 -0.231 0.000 0.995 230 V HN 0.512 nan 8.190 nan 0.000 0.476 231 A N 6.928 129.747 122.820 -0.001 0.000 2.466 231 A HA 0.454 4.749 4.320 -0.041 0.000 0.238 231 A C -1.449 176.134 177.584 -0.002 0.000 1.074 231 A CA -0.599 51.444 52.037 0.009 0.000 0.774 231 A CB -0.262 18.748 19.000 0.017 0.000 1.015 231 A HN 0.837 nan 8.150 nan 0.000 0.498 232 P HA -0.110 nan 4.420 nan 0.000 0.220 232 P C 0.675 177.975 177.300 -0.000 0.000 1.148 232 P CA 1.484 64.586 63.100 0.003 0.000 0.803 232 P CB 0.137 31.845 31.700 0.014 0.000 0.782 233 E N -0.686 119.517 120.200 0.004 0.000 2.150 233 E HA -0.084 4.242 4.350 -0.041 0.000 0.193 233 E C 1.747 178.343 176.600 -0.007 0.000 0.985 233 E CA 0.801 57.201 56.400 0.001 0.000 0.814 233 E CB -1.104 28.600 29.700 0.007 0.000 0.752 233 E HN 0.065 nan 8.360 nan 0.000 0.466 234 V N 0.992 120.901 119.914 -0.008 0.000 3.217 234 V HA -0.057 4.038 4.120 -0.041 0.000 0.264 234 V C 1.002 177.082 176.094 -0.023 0.000 1.135 234 V CA 0.814 63.105 62.300 -0.014 0.000 1.142 234 V CB -0.447 31.368 31.823 -0.013 0.000 0.754 234 V HN 0.252 nan 8.190 nan 0.000 0.484 235 L N 1.840 123.049 121.223 -0.024 0.000 2.598 235 L HA 0.603 4.918 4.340 -0.041 0.000 0.241 235 L C 0.729 177.586 176.870 -0.022 0.000 1.244 235 L CA 0.069 54.893 54.840 -0.027 0.000 1.198 235 L CB -0.439 41.603 42.059 -0.029 0.000 1.448 235 L HN 0.362 nan 8.230 nan 0.000 0.406 236 G N 1.310 110.097 108.800 -0.022 0.000 2.895 236 G HA2 -0.148 3.787 3.960 -0.041 0.000 0.686 236 G HA3 -0.148 3.787 3.960 -0.041 0.000 0.686 236 G C -2.346 172.539 174.900 -0.025 0.000 1.108 236 G CA -1.056 44.030 45.100 -0.023 0.000 0.761 236 G HN 0.336 nan 8.290 nan 0.000 0.611 237 P HA 0.104 nan 4.420 nan 0.000 0.200 237 P C 0.587 177.861 177.300 -0.044 0.000 1.007 237 P CA 1.348 64.425 63.100 -0.038 0.000 0.916 237 P CB -0.007 31.666 31.700 -0.045 0.000 0.696 238 E N -1.548 118.617 120.200 -0.057 0.000 7.468 238 E HA -0.129 4.196 4.350 -0.041 0.000 0.282 238 E C -0.139 176.404 176.600 -0.095 0.000 0.816 238 E CA -0.134 56.227 56.400 -0.065 0.000 1.479 238 E CB -0.417 29.256 29.700 -0.046 0.000 0.915 238 E HN 0.325 nan 8.360 nan 0.000 0.264 239 K N 3.419 123.732 120.400 -0.145 0.000 2.918 239 K HA 0.170 4.465 4.320 -0.041 0.000 0.318 239 K C 0.639 177.131 176.600 -0.180 0.000 0.995 239 K CA -0.034 56.078 56.287 -0.292 0.000 1.187 239 K CB -0.010 32.272 32.500 -0.363 0.000 1.413 239 K HN 0.514 nan 8.250 nan 0.000 0.556 240 Y N 0.826 121.108 120.300 -0.030 0.000 2.495 240 Y HA 0.060 4.590 4.550 -0.034 0.000 0.293 240 Y C 0.988 176.866 175.900 -0.036 0.000 1.186 240 Y CA -0.693 57.389 58.100 -0.031 0.000 1.266 240 Y CB -0.188 38.253 38.460 -0.031 0.000 1.101 240 Y HN 0.444 nan 8.280 nan 0.000 0.517 241 D N 1.405 121.833 120.400 0.048 0.000 2.133 241 D HA -0.189 4.426 4.640 -0.041 0.000 0.195 241 D C 1.636 177.941 176.300 0.008 0.000 0.997 241 D CA 1.426 55.439 54.000 0.022 0.000 0.840 241 D CB 0.091 40.881 40.800 -0.016 0.000 0.947 241 D HN 0.437 nan 8.370 nan 0.000 0.452 242 K N 0.670 121.032 120.400 -0.062 0.000 2.062 242 K HA -0.055 4.240 4.320 -0.041 0.000 0.205 242 K C 2.247 178.863 176.600 0.028 0.000 1.051 242 K CA 1.073 57.246 56.287 -0.190 0.000 0.941 242 K CB -0.030 32.213 32.500 -0.428 0.000 0.719 242 K HN 0.070 nan 8.250 nan 0.000 0.440 243 S N 0.351 116.093 115.700 0.071 0.000 2.595 243 S HA -0.133 4.312 4.470 -0.041 0.000 0.235 243 S C 2.082 176.754 174.600 0.120 0.000 0.974 243 S CA 0.908 59.173 58.200 0.107 0.000 0.942 243 S CB -0.684 62.567 63.200 0.085 0.000 0.766 243 S HN 0.462 nan 8.310 nan 0.000 0.536 244 C N 0.997 120.363 119.300 0.109 0.000 2.504 244 C HA 0.125 4.560 4.460 -0.041 0.000 0.279 244 C C 2.082 177.161 174.990 0.149 0.000 1.358 244 C CA 0.460 59.537 59.018 0.098 0.000 1.747 244 C CB -1.030 26.742 27.740 0.054 0.000 2.037 244 C HN 0.489 nan 8.230 nan 0.000 0.503 245 D N 1.131 121.624 120.400 0.154 0.000 2.144 245 D HA -0.092 4.523 4.640 -0.041 0.000 0.200 245 D C 2.224 178.566 176.300 0.071 0.000 0.978 245 D CA 1.274 55.352 54.000 0.130 0.000 0.833 245 D CB -0.334 40.587 40.800 0.201 0.000 0.961 245 D HN 0.393 nan 8.370 nan 0.000 0.470 246 M N -0.316 119.343 119.600 0.097 0.000 2.149 246 M HA -0.152 4.303 4.480 -0.041 0.000 0.261 246 M C 2.098 178.434 176.300 0.059 0.000 1.064 246 M CA 0.829 56.143 55.300 0.023 0.000 1.102 246 M CB -1.227 31.414 32.600 0.069 0.000 1.369 246 M HN 0.336 nan 8.290 nan 0.000 0.408 247 W N 1.349 122.626 121.300 -0.038 0.000 2.354 247 W HA -0.182 4.464 4.660 -0.024 0.000 0.315 247 W C 2.057 178.549 176.519 -0.044 0.000 1.206 247 W CA 1.924 59.247 57.345 -0.037 0.000 1.290 247 W CB -0.547 28.891 29.460 -0.037 0.000 1.152 247 W HN 0.229 nan 8.180 nan 0.000 0.489 248 S N 1.582 117.377 115.700 0.159 0.000 2.374 248 S HA -0.259 4.186 4.470 -0.041 0.000 0.227 248 S C 1.752 176.300 174.600 -0.086 0.000 1.037 248 S CA 1.731 59.952 58.200 0.034 0.000 1.024 248 S CB -0.928 62.297 63.200 0.042 0.000 0.861 248 S HN 0.205 nan 8.310 nan 0.000 0.456 249 L N 1.688 122.840 121.223 -0.119 0.000 2.083 249 L HA -0.024 4.291 4.340 -0.041 0.000 0.209 249 L C 2.412 179.200 176.870 -0.137 0.000 1.083 249 L CA 1.756 56.492 54.840 -0.174 0.000 0.752 249 L CB -1.234 40.618 42.059 -0.345 0.000 0.899 249 L HN 0.373 nan 8.230 nan 0.000 0.433 250 G N -1.763 106.922 108.800 -0.193 0.000 2.402 250 G HA2 -0.172 3.763 3.960 -0.041 0.000 0.216 250 G HA3 -0.172 3.763 3.960 -0.041 0.000 0.216 250 G C 1.561 176.314 174.900 -0.246 0.000 1.162 250 G CA 0.916 45.885 45.100 -0.219 0.000 0.777 250 G HN 0.288 nan 8.290 nan 0.000 0.539 251 V N 1.000 120.704 119.914 -0.350 0.000 2.358 251 V HA -0.109 3.986 4.120 -0.041 0.000 0.246 251 V C 2.760 178.844 176.094 -0.017 0.000 1.047 251 V CA 1.371 63.516 62.300 -0.259 0.000 1.035 251 V CB -0.323 31.356 31.823 -0.240 0.000 0.658 251 V HN 0.375 nan 8.190 nan 0.000 0.452 252 I N -0.709 119.882 120.570 0.035 0.000 2.226 252 I HA -0.317 3.828 4.170 -0.041 0.000 0.245 252 I C 2.494 178.750 176.117 0.231 0.000 1.100 252 I CA 1.916 63.326 61.300 0.183 0.000 1.374 252 I CB -0.274 37.809 38.000 0.137 0.000 1.057 252 I HN 0.301 nan 8.210 nan 0.000 0.413 253 M N -0.460 119.238 119.600 0.162 0.000 2.159 253 M HA -0.290 4.166 4.480 -0.041 0.000 0.263 253 M C 2.432 178.863 176.300 0.220 0.000 1.063 253 M CA 1.946 57.365 55.300 0.198 0.000 1.110 253 M CB -0.223 32.471 32.600 0.157 0.000 1.374 253 M HN 0.241 nan 8.290 nan 0.000 0.411 254 Y N 0.922 121.265 120.300 0.072 0.000 2.163 254 Y HA -0.209 4.319 4.550 -0.037 0.000 0.288 254 Y C 1.831 177.779 175.900 0.081 0.000 1.136 254 Y CA 2.071 60.255 58.100 0.139 0.000 1.147 254 Y CB -0.314 38.100 38.460 -0.076 0.000 0.987 254 Y HN 0.197 nan 8.280 nan 0.000 0.509 255 I N -0.311 120.414 120.570 0.258 0.000 2.226 255 I HA -0.339 3.806 4.170 -0.041 0.000 0.245 255 I C 2.380 178.506 176.117 0.015 0.000 1.100 255 I CA 1.238 62.573 61.300 0.058 0.000 1.374 255 I CB -0.493 37.492 38.000 -0.024 0.000 1.057 255 I HN 0.253 nan 8.210 nan 0.000 0.413 256 L N 0.111 121.468 121.223 0.223 0.000 2.187 256 L HA -0.203 4.113 4.340 -0.041 0.000 0.213 256 L C 2.205 179.191 176.870 0.193 0.000 1.100 256 L CA 1.321 56.365 54.840 0.341 0.000 0.765 256 L CB -0.167 42.140 42.059 0.412 0.000 0.904 256 L HN 0.332 nan 8.230 nan 0.000 0.437 257 L N -1.629 119.555 121.223 -0.065 0.000 2.554 257 L HA -0.037 4.278 4.340 -0.041 0.000 0.225 257 L C 1.877 178.362 176.870 -0.642 0.000 1.104 257 L CA 0.158 54.798 54.840 -0.334 0.000 0.866 257 L CB 0.192 41.943 42.059 -0.513 0.000 1.047 257 L HN 0.505 nan 8.230 nan 0.000 0.468 258 C N -4.816 114.125 119.300 -0.599 0.000 4.272 258 C HA 0.624 5.060 4.460 -0.041 0.000 0.504 258 C C 1.531 176.277 174.990 -0.407 0.000 1.555 258 C CA 0.156 58.767 59.018 -0.677 0.000 2.276 258 C CB 0.699 27.780 27.740 -1.098 0.000 3.414 258 C HN 0.521 nan 8.230 nan 0.000 0.636 259 G N 0.693 109.286 108.800 -0.345 0.000 2.218 259 G HA2 -0.069 3.866 3.960 -0.041 0.000 0.216 259 G HA3 -0.069 3.866 3.960 -0.041 0.000 0.216 259 G C -0.291 174.528 174.900 -0.134 0.000 0.994 259 G CA 0.607 45.573 45.100 -0.224 0.000 0.637 259 G HN 1.434 nan 8.290 nan 0.000 0.505 260 Y N -0.678 119.620 120.300 -0.003 0.000 2.602 260 Y HA 0.876 5.400 4.550 -0.043 0.000 0.342 260 Y C -2.664 173.345 175.900 0.181 0.000 1.029 260 Y CA -3.154 54.998 58.100 0.086 0.000 1.080 260 Y CB 0.832 39.374 38.460 0.137 0.000 1.284 260 Y HN 0.051 nan 8.280 nan 0.000 0.485 261 P HA 0.181 nan 4.420 nan 0.000 0.276 261 P C -2.297 174.770 177.300 -0.388 0.000 1.244 261 P CA -1.799 61.292 63.100 -0.016 0.000 0.801 261 P CB 1.405 33.104 31.700 -0.001 0.000 1.006 262 P HA 0.037 nan 4.420 nan 0.000 0.227 262 P C -0.184 176.340 177.300 -1.293 0.000 1.161 262 P CA 1.020 63.126 63.100 -1.657 0.000 0.788 262 P CB 0.158 30.426 31.700 -2.386 0.000 0.822 263 F N -0.897 118.803 119.950 -0.416 0.000 2.449 263 F HA 0.388 4.898 4.527 -0.029 0.000 0.342 263 F C 0.863 176.581 175.800 -0.136 0.000 1.127 263 F CA -1.143 56.737 58.000 -0.200 0.000 0.975 263 F CB 1.006 39.963 39.000 -0.072 0.000 1.146 263 F HN -0.220 nan 8.300 nan 0.000 0.444 274 G N 0.895 109.708 108.800 0.022 0.000 2.985 274 G HA2 0.047 3.983 3.960 -0.041 0.000 0.209 274 G HA3 0.047 3.983 3.960 -0.041 0.000 0.209 274 G C 1.240 176.170 174.900 0.049 0.000 1.165 274 G CA 0.756 45.873 45.100 0.029 0.000 0.776 274 G HN 0.355 nan 8.290 nan 0.000 0.541 275 M N 0.105 119.739 119.600 0.056 0.000 2.193 275 M HA 0.148 4.604 4.480 -0.041 0.000 0.265 275 M C 2.393 178.700 176.300 0.011 0.000 1.071 275 M CA 1.328 56.675 55.300 0.078 0.000 1.140 275 M CB -0.147 32.510 32.600 0.094 0.000 1.369 275 M HN 0.159 nan 8.290 nan 0.000 0.423 276 K N -0.165 120.225 120.400 -0.017 0.000 2.113 276 K HA -0.173 4.123 4.320 -0.041 0.000 0.208 276 K C 1.578 178.130 176.600 -0.081 0.000 1.047 276 K CA 2.230 58.480 56.287 -0.062 0.000 0.928 276 K CB -0.112 32.360 32.500 -0.047 0.000 0.716 276 K HN 0.590 nan 8.250 nan 0.000 0.446 277 T N -1.334 113.195 114.554 -0.042 0.000 2.978 277 T HA 0.018 4.343 4.350 -0.041 0.000 0.262 277 T C 1.753 176.437 174.700 -0.026 0.000 1.063 277 T CA 0.365 62.443 62.100 -0.038 0.000 1.140 277 T CB -0.150 68.709 68.868 -0.015 0.000 0.886 277 T HN 0.220 nan 8.240 nan 0.000 0.470 278 R N 0.617 121.126 120.500 0.014 0.000 2.152 278 R HA 0.115 4.430 4.340 -0.041 0.000 0.232 278 R C 2.250 178.538 176.300 -0.019 0.000 1.117 278 R CA 1.053 57.207 56.100 0.089 0.000 0.981 278 R CB -0.567 29.866 30.300 0.221 0.000 0.870 278 R HN 0.449 nan 8.270 nan 0.000 0.451 279 I N 0.694 121.087 120.570 -0.295 0.000 2.277 279 I HA -0.236 3.909 4.170 -0.041 0.000 0.243 279 I C 2.529 178.438 176.117 -0.347 0.000 1.094 279 I CA 1.182 62.069 61.300 -0.689 0.000 1.393 279 I CB -0.165 37.445 38.000 -0.651 0.000 1.078 279 I HN 0.142 nan 8.210 nan 0.000 0.417 280 R N 0.570 120.936 120.500 -0.223 0.000 2.148 280 R HA -0.035 4.280 4.340 -0.041 0.000 0.223 280 R C 1.976 178.230 176.300 -0.078 0.000 1.088 280 R CA 0.967 56.968 56.100 -0.164 0.000 0.985 280 R CB -0.339 29.877 30.300 -0.140 0.000 0.880 280 R HN 0.209 nan 8.270 nan 0.000 0.451 281 M N 0.530 120.110 119.600 -0.033 0.000 2.349 281 M HA 0.152 4.607 4.480 -0.041 0.000 0.266 281 M C 0.960 177.304 176.300 0.073 0.000 1.076 281 M CA 1.393 56.702 55.300 0.015 0.000 1.126 281 M CB -0.344 32.271 32.600 0.025 0.000 1.392 281 M HN 0.617 nan 8.290 nan 0.000 0.440 282 G N 2.001 110.894 108.800 0.154 0.000 2.204 282 G HA2 -0.225 3.710 3.960 -0.041 0.000 0.244 282 G HA3 -0.225 3.710 3.960 -0.041 0.000 0.244 282 G C -0.227 174.851 174.900 0.297 0.000 1.062 282 G CA -0.139 45.166 45.100 0.342 0.000 0.798 282 G HN 0.501 nan 8.290 nan 0.000 0.496 283 Q N -0.374 119.623 119.800 0.329 0.000 2.390 283 Q HA 0.623 4.939 4.340 -0.041 0.000 0.249 283 Q C 0.013 176.146 176.000 0.221 0.000 0.996 283 Q CA -0.605 55.292 55.803 0.156 0.000 0.899 283 Q CB 0.613 29.422 28.738 0.120 0.000 1.216 283 Q HN 0.783 nan 8.270 nan 0.000 0.465 284 Y N -0.518 119.702 120.300 -0.132 0.000 2.705 284 Y HA 0.702 5.223 4.550 -0.048 0.000 0.332 284 Y C -0.898 174.769 175.900 -0.389 0.000 1.221 284 Y CA -1.280 56.589 58.100 -0.385 0.000 1.059 284 Y CB 1.512 39.453 38.460 -0.865 0.000 1.298 284 Y HN 0.321 nan 8.280 nan 0.000 0.459 285 E N 0.001 120.042 120.200 -0.266 0.000 2.459 285 E HA 0.511 4.836 4.350 -0.041 0.000 0.275 285 E C -1.995 174.273 176.600 -0.554 0.000 0.987 285 E CA -1.102 55.062 56.400 -0.394 0.000 0.828 285 E CB 2.422 32.033 29.700 -0.147 0.000 1.428 285 E HN 0.550 nan 8.360 nan 0.000 0.457 286 F N 1.871 121.656 119.950 -0.276 0.000 2.366 286 F HA 0.309 4.813 4.527 -0.039 0.000 0.328 286 F C -2.048 173.649 175.800 -0.172 0.000 1.180 286 F CA -1.805 55.774 58.000 -0.703 0.000 1.232 286 F CB 0.537 39.082 39.000 -0.757 0.000 1.513 286 F HN 0.019 nan 8.300 nan 0.000 0.540 287 P HA 0.086 nan 4.420 nan 0.000 0.274 287 P C -0.381 177.127 177.300 0.347 0.000 1.231 287 P CA -0.288 62.974 63.100 0.270 0.000 0.790 287 P CB 0.831 32.688 31.700 0.261 0.000 0.951 288 N N 2.391 121.214 118.700 0.204 0.000 2.483 288 N HA 0.160 4.875 4.740 -0.041 0.000 0.269 288 N C -1.316 174.252 175.510 0.097 0.000 1.209 288 N CA -1.254 51.881 53.050 0.141 0.000 0.969 288 N CB -0.011 38.533 38.487 0.095 0.000 1.173 288 N HN 0.380 nan 8.380 nan 0.000 0.475 289 P HA 0.090 nan 4.420 nan 0.000 0.240 289 P C 0.278 177.439 177.300 -0.233 0.000 1.190 289 P CA 0.715 63.794 63.100 -0.035 0.000 0.781 289 P CB 0.564 32.271 31.700 0.011 0.000 0.931 290 E N -0.304 119.708 120.200 -0.313 0.000 2.077 290 E HA -0.145 4.180 4.350 -0.041 0.000 0.193 290 E C 1.210 177.540 176.600 -0.449 0.000 0.989 290 E CA 1.384 57.410 56.400 -0.625 0.000 0.800 290 E CB -0.761 28.670 29.700 -0.449 0.000 0.746 290 E HN 0.396 nan 8.360 nan 0.000 0.452 291 W N 0.485 121.717 121.300 -0.113 0.000 3.290 291 W HA 0.118 4.755 4.660 -0.037 0.000 0.287 291 W C 1.869 178.345 176.519 -0.071 0.000 1.288 291 W CA 0.561 57.856 57.345 -0.083 0.000 1.725 291 W CB 0.059 29.520 29.460 0.003 0.000 1.103 291 W HN 0.026 nan 8.180 nan 0.000 0.670 292 S N -0.119 115.644 115.700 0.104 0.000 2.447 292 S HA -0.157 4.288 4.470 -0.041 0.000 0.233 292 S C 1.382 176.004 174.600 0.038 0.000 1.006 292 S CA 1.175 59.418 58.200 0.072 0.000 0.957 292 S CB -0.269 62.965 63.200 0.057 0.000 0.773 292 S HN 0.325 nan 8.310 nan 0.000 0.507 293 E N 1.207 121.415 120.200 0.013 0.000 2.318 293 E HA 0.167 4.492 4.350 -0.041 0.000 0.193 293 E C 0.197 176.789 176.600 -0.012 0.000 0.998 293 E CA 0.066 56.468 56.400 0.002 0.000 0.859 293 E CB -0.195 29.505 29.700 -0.000 0.000 0.812 293 E HN 0.353 nan 8.360 nan 0.000 0.492 294 V N 3.792 123.692 119.914 -0.022 0.000 2.521 294 V HA -0.012 4.083 4.120 -0.041 0.000 0.286 294 V C 0.739 176.813 176.094 -0.033 0.000 1.034 294 V CA -0.282 61.996 62.300 -0.037 0.000 1.045 294 V CB 0.857 32.655 31.823 -0.042 0.000 0.974 294 V HN 0.181 nan 8.190 nan 0.000 0.480 295 S N 2.919 118.593 115.700 -0.044 0.000 2.568 295 S HA 0.045 4.491 4.470 -0.041 0.000 0.282 295 S C 1.010 175.544 174.600 -0.110 0.000 1.338 295 S CA -0.169 58.001 58.200 -0.051 0.000 1.045 295 S CB 0.910 64.104 63.200 -0.011 0.000 0.873 295 S HN 0.817 nan 8.310 nan 0.000 0.516 296 E N 1.095 121.240 120.200 -0.092 0.000 2.204 296 E HA -0.206 4.120 4.350 -0.041 0.000 0.195 296 E C 1.764 178.286 176.600 -0.129 0.000 0.990 296 E CA 1.694 58.022 56.400 -0.121 0.000 0.821 296 E CB -0.238 29.418 29.700 -0.072 0.000 0.750 296 E HN 0.860 nan 8.360 nan 0.000 0.477 297 E N -0.589 119.554 120.200 -0.094 0.000 2.110 297 E HA -0.138 4.187 4.350 -0.041 0.000 0.193 297 E C 1.774 178.266 176.600 -0.180 0.000 0.988 297 E CA 1.391 57.754 56.400 -0.061 0.000 0.804 297 E CB 0.191 29.902 29.700 0.017 0.000 0.745 297 E HN 0.249 nan 8.360 nan 0.000 0.458 298 V N 1.111 120.815 119.914 -0.349 0.000 2.407 298 V HA -0.173 3.922 4.120 -0.041 0.000 0.245 298 V C 2.200 178.039 176.094 -0.426 0.000 1.041 298 V CA 1.597 63.529 62.300 -0.613 0.000 1.040 298 V CB -0.390 30.971 31.823 -0.769 0.000 0.671 298 V HN 0.162 nan 8.190 nan 0.000 0.455 299 K N -0.487 119.668 120.400 -0.409 0.000 2.103 299 K HA -0.217 4.079 4.320 -0.041 0.000 0.207 299 K C 2.128 178.563 176.600 -0.275 0.000 1.048 299 K CA 1.739 57.658 56.287 -0.614 0.000 0.930 299 K CB -0.276 31.666 32.500 -0.929 0.000 0.716 299 K HN 0.254 nan 8.250 nan 0.000 0.444 300 M N 0.718 120.211 119.600 -0.179 0.000 2.200 300 M HA -0.066 4.389 4.480 -0.041 0.000 0.265 300 M C 1.851 178.140 176.300 -0.020 0.000 1.066 300 M CA 1.104 56.373 55.300 -0.051 0.000 1.127 300 M CB -0.230 32.358 32.600 -0.020 0.000 1.379 300 M HN 0.107 nan 8.290 nan 0.000 0.420 301 L N -0.213 120.948 121.223 -0.104 0.000 2.056 301 L HA -0.087 4.228 4.340 -0.041 0.000 0.207 301 L C 2.054 178.890 176.870 -0.057 0.000 1.078 301 L CA 1.838 56.595 54.840 -0.139 0.000 0.749 301 L CB -0.668 41.118 42.059 -0.455 0.000 0.901 301 L HN 0.348 nan 8.230 nan 0.000 0.433 302 I N -0.757 119.776 120.570 -0.061 0.000 2.226 302 I HA -0.286 3.859 4.170 -0.041 0.000 0.245 302 I C 2.700 178.866 176.117 0.083 0.000 1.100 302 I CA 1.164 62.479 61.300 0.026 0.000 1.374 302 I CB -0.352 37.724 38.000 0.126 0.000 1.057 302 I HN 0.256 nan 8.210 nan 0.000 0.413 303 R N 0.533 121.139 120.500 0.177 0.000 2.127 303 R HA -0.207 4.108 4.340 -0.041 0.000 0.238 303 R C 1.911 178.304 176.300 0.155 0.000 1.134 303 R CA 1.810 58.055 56.100 0.242 0.000 0.975 303 R CB -0.285 30.150 30.300 0.226 0.000 0.865 303 R HN 0.347 nan 8.270 nan 0.000 0.447 304 N N -0.356 118.407 118.700 0.104 0.000 2.416 304 N HA 0.003 4.718 4.740 -0.041 0.000 0.177 304 N C 1.341 176.909 175.510 0.097 0.000 1.036 304 N CA 0.354 53.465 53.050 0.101 0.000 0.901 304 N CB 0.264 38.809 38.487 0.097 0.000 0.976 304 N HN 0.121 nan 8.380 nan 0.000 0.444 305 L N -0.339 120.920 121.223 0.060 0.000 2.375 305 L HA 0.139 4.454 4.340 -0.041 0.000 0.215 305 L C 0.842 177.709 176.870 -0.004 0.000 1.108 305 L CA 0.416 55.274 54.840 0.029 0.000 0.830 305 L CB 0.129 42.172 42.059 -0.027 0.000 0.959 305 L HN 0.179 nan 8.230 nan 0.000 0.457 306 L N 0.063 121.249 121.223 -0.062 0.000 2.783 306 L HA 0.128 4.443 4.340 -0.041 0.000 0.236 306 L C 0.350 177.392 176.870 0.287 0.000 1.225 306 L CA -0.066 54.675 54.840 -0.165 0.000 1.026 306 L CB -0.216 41.557 42.059 -0.477 0.000 1.314 306 L HN 0.072 nan 8.230 nan 0.000 0.489 307 K N 0.490 121.057 120.400 0.278 0.000 2.412 307 K HA 0.025 4.320 4.320 -0.041 0.000 0.281 307 K C 1.474 178.247 176.600 0.288 0.000 1.027 307 K CA 0.171 56.609 56.287 0.252 0.000 0.989 307 K CB 1.251 33.842 32.500 0.152 0.000 0.935 307 K HN 0.145 nan 8.250 nan 0.000 0.475 308 T N -1.139 113.539 114.554 0.207 0.000 2.951 308 T HA -0.131 4.194 4.350 -0.041 0.000 0.268 308 T C 0.728 175.397 174.700 -0.052 0.000 1.073 308 T CA 0.529 62.669 62.100 0.066 0.000 1.134 308 T CB 0.044 68.927 68.868 0.025 0.000 0.884 308 T HN 0.465 nan 8.240 nan 0.000 0.479 309 E N 3.606 123.792 120.200 -0.023 0.000 2.129 309 E HA 0.224 4.549 4.350 -0.041 0.000 0.283 309 E C -1.493 175.042 176.600 -0.107 0.000 1.080 309 E CA -3.044 53.304 56.400 -0.087 0.000 0.867 309 E CB 1.209 30.879 29.700 -0.050 0.000 1.056 309 E HN 0.106 nan 8.360 nan 0.000 0.404 310 P HA -0.209 nan 4.420 nan 0.000 0.217 310 P C 0.926 178.151 177.300 -0.125 0.000 1.148 310 P CA 1.627 64.594 63.100 -0.222 0.000 0.828 310 P CB 0.005 31.400 31.700 -0.508 0.000 0.783 311 T N -3.963 110.510 114.554 -0.135 0.000 3.067 311 T HA -0.019 4.306 4.350 -0.041 0.000 0.261 311 T C 1.948 176.654 174.700 0.010 0.000 1.110 311 T CA 0.540 62.622 62.100 -0.031 0.000 1.113 311 T CB -0.698 68.165 68.868 -0.008 0.000 0.917 311 T HN 0.136 nan 8.240 nan 0.000 0.499 312 Q N 0.158 119.962 119.800 0.006 0.000 2.435 312 Q HA 0.171 4.486 4.340 -0.041 0.000 0.207 312 Q C 1.050 177.086 176.000 0.060 0.000 0.956 312 Q CA 0.075 55.899 55.803 0.035 0.000 0.917 312 Q CB 0.143 28.902 28.738 0.035 0.000 0.997 312 Q HN 0.489 nan 8.270 nan 0.000 0.497 313 R N 0.782 121.319 120.500 0.063 0.000 2.594 313 R HA 0.138 4.453 4.340 -0.041 0.000 0.272 313 R C 0.106 176.464 176.300 0.097 0.000 1.074 313 R CA -0.126 56.030 56.100 0.093 0.000 1.105 313 R CB 0.525 30.888 30.300 0.105 0.000 1.008 313 R HN 0.114 nan 8.270 nan 0.000 0.472 314 M N 2.206 121.874 119.600 0.114 0.000 2.248 314 M HA 0.026 4.482 4.480 -0.041 0.000 0.337 314 M C 0.030 176.411 176.300 0.134 0.000 1.121 314 M CA 0.328 55.708 55.300 0.132 0.000 1.155 314 M CB 0.834 33.534 32.600 0.167 0.000 1.514 314 M HN 0.751 nan 8.290 nan 0.000 0.452 315 T N 1.364 116.003 114.554 0.142 0.000 2.874 315 T HA 0.226 4.551 4.350 -0.041 0.000 0.281 315 T C 0.852 175.656 174.700 0.174 0.000 0.994 315 T CA -0.893 61.296 62.100 0.149 0.000 1.015 315 T CB 0.981 69.929 68.868 0.133 0.000 1.028 315 T HN 0.720 nan 8.240 nan 0.000 0.523 316 I N 1.361 122.033 120.570 0.171 0.000 2.454 316 I HA -0.068 4.078 4.170 -0.041 0.000 0.254 316 I C 2.245 178.481 176.117 0.199 0.000 1.156 316 I CA 1.708 63.089 61.300 0.135 0.000 1.433 316 I CB -0.774 37.230 38.000 0.008 0.000 1.082 316 I HN 0.901 nan 8.210 nan 0.000 0.432 317 T N 0.052 114.707 114.554 0.168 0.000 2.812 317 T HA -0.116 4.209 4.350 -0.041 0.000 0.264 317 T C 1.684 176.479 174.700 0.157 0.000 1.042 317 T CA 1.499 63.687 62.100 0.146 0.000 1.140 317 T CB -0.233 68.701 68.868 0.110 0.000 0.870 317 T HN 0.445 nan 8.240 nan 0.000 0.445 318 E N 0.342 120.642 120.200 0.167 0.000 2.204 318 E HA -0.086 4.239 4.350 -0.041 0.000 0.195 318 E C 1.712 178.444 176.600 0.219 0.000 0.990 318 E CA 0.808 57.307 56.400 0.165 0.000 0.821 318 E CB -0.228 29.566 29.700 0.157 0.000 0.750 318 E HN 0.518 nan 8.360 nan 0.000 0.477 319 F N 0.793 120.804 119.950 0.102 0.000 2.128 319 F HA -0.119 4.384 4.527 -0.041 0.000 0.295 319 F C 2.029 177.899 175.800 0.116 0.000 1.100 319 F CA 0.991 59.054 58.000 0.105 0.000 1.260 319 F CB 0.094 39.130 39.000 0.061 0.000 1.009 319 F HN -0.079 nan 8.300 nan 0.000 0.476 320 M N 0.440 120.168 119.600 0.213 0.000 2.460 320 M HA -0.130 4.325 4.480 -0.041 0.000 0.263 320 M C 1.055 177.361 176.300 0.011 0.000 1.071 320 M CA 0.971 56.315 55.300 0.073 0.000 1.096 320 M CB -1.275 31.412 32.600 0.145 0.000 1.408 320 M HN 0.228 nan 8.290 nan 0.000 0.463 321 N N -0.829 117.897 118.700 0.043 0.000 2.299 321 N HA -0.036 4.679 4.740 -0.041 0.000 0.187 321 N C 0.442 175.967 175.510 0.025 0.000 1.099 321 N CA 0.159 53.228 53.050 0.031 0.000 0.867 321 N CB -0.101 38.412 38.487 0.043 0.000 0.974 321 N HN 0.369 nan 8.380 nan 0.000 0.477 322 H N 3.280 122.305 119.070 -0.076 0.000 2.964 322 H HA 0.029 4.560 4.556 -0.041 0.000 0.328 322 H C -1.363 173.942 175.328 -0.039 0.000 1.030 322 H CA -0.863 55.149 56.048 -0.059 0.000 1.445 322 H CB 1.415 31.112 29.762 -0.107 0.000 1.449 322 H HN 0.012 nan 8.280 nan 0.000 0.581 323 P HA -0.193 nan 4.420 nan 0.000 0.218 323 P C 1.537 178.933 177.300 0.160 0.000 1.146 323 P CA 1.150 64.248 63.100 -0.003 0.000 0.813 323 P CB -0.159 31.490 31.700 -0.085 0.000 0.778 324 W N 0.425 121.858 121.300 0.221 0.000 2.425 324 W HA -0.076 4.560 4.660 -0.039 0.000 0.277 324 W C 1.935 178.432 176.519 -0.037 0.000 1.231 324 W CA 1.043 58.442 57.345 0.089 0.000 1.248 324 W CB -0.214 29.287 29.460 0.069 0.000 1.117 324 W HN -0.223 nan 8.180 nan 0.000 0.568 325 I N -0.753 119.843 120.570 0.042 0.000 2.628 325 I HA -0.185 3.960 4.170 -0.041 0.000 0.255 325 I C 2.277 178.306 176.117 -0.147 0.000 1.119 325 I CA 0.756 61.949 61.300 -0.178 0.000 1.448 325 I CB -1.280 36.528 38.000 -0.320 0.000 1.133 325 I HN -0.030 nan 8.210 nan 0.000 0.438 326 M N 0.699 120.255 119.600 -0.074 0.000 2.082 326 M HA -0.209 4.246 4.480 -0.041 0.000 0.258 326 M C 0.623 176.877 176.300 -0.077 0.000 1.071 326 M CA 1.832 57.097 55.300 -0.058 0.000 1.103 326 M CB -0.856 31.725 32.600 -0.032 0.000 1.307 326 M HN 0.222 nan 8.290 nan 0.000 0.409 327 Q N -0.329 119.420 119.800 -0.085 0.000 2.730 327 Q HA 0.221 4.536 4.340 -0.041 0.000 0.244 327 Q C 0.996 176.899 176.000 -0.161 0.000 1.176 327 Q CA -0.334 55.410 55.803 -0.097 0.000 1.024 327 Q CB 0.580 29.278 28.738 -0.066 0.000 1.215 327 Q HN 0.182 nan 8.270 nan 0.000 0.542 328 S N 0.022 115.605 115.700 -0.196 0.000 2.382 328 S HA -0.152 4.293 4.470 -0.041 0.000 0.228 328 S C 1.870 176.333 174.600 -0.228 0.000 1.027 328 S CA 1.822 59.852 58.200 -0.284 0.000 0.991 328 S CB -0.090 62.966 63.200 -0.240 0.000 0.823 328 S HN 0.777 nan 8.310 nan 0.000 0.469 329 T N 0.058 114.522 114.554 -0.150 0.000 3.148 329 T HA 0.131 4.457 4.350 -0.041 0.000 0.253 329 T C 1.024 175.667 174.700 -0.095 0.000 1.134 329 T CA 0.495 62.528 62.100 -0.113 0.000 1.051 329 T CB -0.223 68.598 68.868 -0.080 0.000 0.959 329 T HN 0.538 nan 8.240 nan 0.000 0.525 330 K N 0.842 121.181 120.400 -0.102 0.000 2.438 330 K HA 0.379 4.675 4.320 -0.041 0.000 0.205 330 K C -0.460 176.098 176.600 -0.071 0.000 1.033 330 K CA -0.398 55.847 56.287 -0.071 0.000 1.089 330 K CB 0.707 33.176 32.500 -0.051 0.000 0.857 330 K HN 0.165 nan 8.250 nan 0.000 0.522 331 V N 4.159 124.001 119.914 -0.120 0.000 2.546 331 V HA 0.263 4.358 4.120 -0.041 0.000 0.284 331 V C -2.075 173.976 176.094 -0.071 0.000 1.050 331 V CA -2.047 60.188 62.300 -0.110 0.000 0.981 331 V CB 1.045 32.690 31.823 -0.296 0.000 0.990 331 V HN 0.322 nan 8.190 nan 0.000 0.474 332 P HA -0.015 nan 4.420 nan 0.000 0.265 332 P C -0.011 177.263 177.300 -0.044 0.000 1.187 332 P CA 0.092 63.182 63.100 -0.018 0.000 0.766 332 P CB 0.565 32.273 31.700 0.012 0.000 0.820 333 Q N 0.144 119.913 119.800 -0.051 0.000 2.387 333 Q HA -0.008 4.307 4.340 -0.041 0.000 0.211 333 Q C 0.774 176.735 176.000 -0.065 0.000 0.952 333 Q CA 0.361 56.123 55.803 -0.069 0.000 0.957 333 Q CB -0.663 28.040 28.738 -0.058 0.000 1.002 333 Q HN 0.539 nan 8.270 nan 0.000 0.502 334 T N 2.038 116.563 114.554 -0.049 0.000 2.905 334 T HA 0.086 4.411 4.350 -0.041 0.000 0.299 334 T C -2.467 172.197 174.700 -0.061 0.000 1.024 334 T CA -1.098 60.977 62.100 -0.041 0.000 1.151 334 T CB 0.668 69.523 68.868 -0.022 0.000 0.987 334 T HN -0.018 nan 8.240 nan 0.000 0.535 335 P HA 0.411 nan 4.420 nan 0.000 0.282 335 P C -0.869 176.415 177.300 -0.027 0.000 1.249 335 P CA -0.795 62.274 63.100 -0.051 0.000 0.806 335 P CB 0.625 32.297 31.700 -0.046 0.000 0.984 336 L N 2.568 123.784 121.223 -0.012 0.000 2.304 336 L HA 0.354 4.669 4.340 -0.041 0.000 0.268 336 L C 1.503 178.435 176.870 0.104 0.000 1.010 336 L CA -0.569 54.300 54.840 0.049 0.000 0.813 336 L CB -0.132 41.925 42.059 -0.005 0.000 1.315 336 L HN 0.426 nan 8.230 nan 0.000 0.445 337 H N -0.907 118.117 119.070 -0.075 0.000 2.551 337 H HA 0.043 4.575 4.556 -0.041 0.000 0.266 337 H C 1.481 176.788 175.328 -0.034 0.000 0.977 337 H CA 0.793 56.813 56.048 -0.046 0.000 1.163 337 H CB -0.120 29.611 29.762 -0.052 0.000 1.381 337 H HN 0.630 nan 8.280 nan 0.000 0.581 338 T N -0.580 114.030 114.554 0.094 0.000 2.649 338 T HA -0.293 4.032 4.350 -0.041 0.000 0.268 338 T C 2.315 176.993 174.700 -0.037 0.000 1.036 338 T CA 1.884 63.996 62.100 0.021 0.000 1.157 338 T CB -0.454 68.487 68.868 0.121 0.000 0.861 338 T HN 0.373 nan 8.240 nan 0.000 0.445 339 S N 0.157 115.849 115.700 -0.014 0.000 2.374 339 S HA -0.146 4.299 4.470 -0.041 0.000 0.227 339 S C 2.201 176.761 174.600 -0.067 0.000 1.037 339 S CA 1.379 59.537 58.200 -0.070 0.000 1.024 339 S CB -0.209 62.976 63.200 -0.025 0.000 0.861 339 S HN 0.423 nan 8.310 nan 0.000 0.456 340 R N 0.104 120.581 120.500 -0.038 0.000 2.066 340 R HA 0.039 4.354 4.340 -0.041 0.000 0.224 340 R C 2.142 178.420 176.300 -0.035 0.000 1.122 340 R CA 1.313 57.391 56.100 -0.036 0.000 0.974 340 R CB -0.482 29.801 30.300 -0.027 0.000 0.871 340 R HN 0.366 nan 8.270 nan 0.000 0.435 341 V N 1.875 121.785 119.914 -0.006 0.000 2.546 341 V HA -0.250 3.845 4.120 -0.041 0.000 0.254 341 V C 2.248 178.282 176.094 -0.100 0.000 1.076 341 V CA 1.225 63.526 62.300 0.001 0.000 1.087 341 V CB -0.482 31.388 31.823 0.079 0.000 0.674 341 V HN 0.266 nan 8.190 nan 0.000 0.470 342 L N 0.634 121.754 121.223 -0.172 0.000 2.095 342 L HA -0.087 4.229 4.340 -0.041 0.000 0.204 342 L C 2.575 179.280 176.870 -0.274 0.000 1.080 342 L CA 1.974 56.618 54.840 -0.326 0.000 0.759 342 L CB -0.749 41.114 42.059 -0.326 0.000 0.914 342 L HN 0.468 nan 8.230 nan 0.000 0.439 343 K N -1.106 119.198 120.400 -0.159 0.000 2.155 343 K HA -0.164 4.131 4.320 -0.041 0.000 0.203 343 K C 1.763 178.317 176.600 -0.077 0.000 1.052 343 K CA 1.326 57.549 56.287 -0.107 0.000 0.948 343 K CB -0.512 31.948 32.500 -0.068 0.000 0.728 343 K HN 0.274 nan 8.250 nan 0.000 0.448 344 E N 0.827 120.988 120.200 -0.066 0.000 2.515 344 E HA -0.125 4.200 4.350 -0.041 0.000 0.201 344 E C -0.047 176.533 176.600 -0.034 0.000 1.071 344 E CA 0.420 56.799 56.400 -0.036 0.000 0.880 344 E CB 0.207 29.896 29.700 -0.019 0.000 0.828 344 E HN 0.222 nan 8.360 nan 0.000 0.540 345 D N -0.588 119.771 120.400 -0.069 0.000 2.908 345 D HA 0.083 4.698 4.640 -0.041 0.000 0.361 345 D C 0.500 176.776 176.300 -0.039 0.000 1.416 345 D CA -0.097 53.877 54.000 -0.044 0.000 0.796 345 D CB 0.306 41.072 40.800 -0.056 0.000 1.185 345 D HN -0.094 nan 8.370 nan 0.000 0.451 346 K N 0.259 120.649 120.400 -0.017 0.000 2.211 346 K HA -0.102 4.193 4.320 -0.041 0.000 0.203 346 K C 1.662 178.335 176.600 0.122 0.000 1.050 346 K CA 1.147 57.455 56.287 0.033 0.000 0.945 346 K CB 0.465 32.981 32.500 0.026 0.000 0.732 346 K HN 0.101 nan 8.250 nan 0.000 0.451 347 E N 0.831 121.093 120.200 0.103 0.000 1.996 347 E HA -0.204 4.121 4.350 -0.041 0.000 0.197 347 E C 1.049 177.743 176.600 0.157 0.000 1.002 347 E CA 1.421 57.887 56.400 0.110 0.000 0.840 347 E CB -0.610 29.136 29.700 0.078 0.000 0.786 347 E HN 0.424 nan 8.360 nan 0.000 0.469 348 R N 0.243 120.848 120.500 0.176 0.000 4.160 348 R HA 0.088 4.403 4.340 -0.041 0.000 0.216 348 R C 0.651 177.151 176.300 0.332 0.000 2.009 348 R CA 0.063 56.285 56.100 0.203 0.000 1.664 348 R CB -0.870 29.540 30.300 0.183 0.000 1.216 348 R HN 0.271 nan 8.270 nan 0.000 0.648 349 W N 0.904 122.227 121.300 0.039 0.000 2.075 349 W HA 0.217 4.853 4.660 -0.041 0.000 0.332 349 W C -0.623 175.919 176.519 0.037 0.000 0.905 349 W CA 0.100 57.467 57.345 0.036 0.000 2.126 349 W CB 0.670 30.148 29.460 0.029 0.000 1.143 349 W HN 0.415 nan 8.180 nan 0.000 0.542 350 E N 0.000 120.260 120.200 0.100 0.000 2.725 350 E HA 0.000 4.325 4.350 -0.041 0.000 0.291 350 E CA 0.000 56.431 56.400 0.052 0.000 0.976 350 E CB 0.000 29.745 29.700 0.075 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440