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 3ii1_1_A DATA FIRST_RESID 29 DATA SEQUENCE SMQNPSVTIS VNANAGRHPI NPAVYGLAYA TTATLADLNV PLHRYGGNNT DATA SEQUENCE SRYNWQLNAD NRGADWYFES IGEASSVAGE RGDTFIANSQ AAGAQAMITI DATA SEQUENCE PTIGWVARLG ANRSKLASFS IAKYGAQSGN DWQWFPDAGN GVLTSGQNVT DATA SEQUENCE GNNPNDANTL VDSTFQQGWA QHLVSQWGTA AGGGLRYYIL DNEPSIWFST DATA SEQUENCE HRDVHPVGPT MDEIRDKMLD YGAKIKTVDP SALIVGPEEW GWSGYTLSGY DATA SEQUENCE DQQYGGLHGW SFMPDRNNHG GWDYLPWLLD QLRQNNLSTG RRLLDVFSVH DATA SEQUENCE YYPQGGEFGN DTSSAMQLRR NRSTRSLWDP NYIDETWIND KVQLIPRLKN DATA SEQUENCE WVSTYYPGTL TAITEYNWGA ESHINGATTQ ADILGIFGRE GLDMAARWTT DATA SEQUENCE PDTATPTYKA IKMYRNYDGN KSAFGDTSVT ATAPNPDNVS AFAAVRSSDG DATA SEQUENCE ALTVMVINKY LSGNTPATIN LSNFTAQAQA QVWQLTAANT INHLSNVSLS DATA SEQUENCE GSSLSLTLPA QSVTLLVIPA ST 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.583 174.600 -0.029 0.000 1.055 29 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 29 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 30 M N 2.657 122.239 119.600 -0.030 0.000 2.226 30 M HA 0.072 4.518 4.480 -0.056 0.000 0.352 30 M C -0.439 175.825 176.300 -0.060 0.000 1.226 30 M CA 1.066 56.342 55.300 -0.040 0.000 0.943 30 M CB 0.182 32.761 32.600 -0.035 0.000 1.805 30 M HN 0.538 nan 8.290 nan 0.000 0.465 31 Q N 3.904 123.657 119.800 -0.077 0.000 2.284 31 Q HA 0.377 4.683 4.340 -0.056 0.000 0.269 31 Q C -1.508 174.402 176.000 -0.150 0.000 1.026 31 Q CA -0.916 54.825 55.803 -0.102 0.000 0.831 31 Q CB 1.558 30.254 28.738 -0.071 0.000 1.322 31 Q HN 0.762 nan 8.270 nan 0.000 0.419 32 N N 2.640 121.199 118.700 -0.235 0.000 2.476 32 N HA 0.443 5.150 4.740 -0.056 0.000 0.275 32 N C -2.436 172.963 175.510 -0.185 0.000 1.190 32 N CA -1.205 51.638 53.050 -0.344 0.000 0.977 32 N CB 0.673 38.662 38.487 -0.829 0.000 1.200 32 N HN 0.452 nan 8.380 nan 0.000 0.515 33 P HA -0.034 nan 4.420 nan 0.000 0.264 33 P C 0.079 177.373 177.300 -0.009 0.000 1.183 33 P CA 0.239 63.323 63.100 -0.026 0.000 0.763 33 P CB 0.335 32.055 31.700 0.035 0.000 0.807 34 S N 1.051 116.747 115.700 -0.007 0.000 2.558 34 S HA 0.104 4.540 4.470 -0.056 0.000 0.287 34 S C -0.030 174.586 174.600 0.026 0.000 1.321 34 S CA -0.192 58.010 58.200 0.003 0.000 1.048 34 S CB -0.000 63.198 63.200 -0.002 0.000 0.844 34 S HN 0.361 nan 8.310 nan 0.000 0.512 35 V N 4.578 124.508 119.914 0.026 0.000 2.656 35 V HA 0.691 4.778 4.120 -0.056 0.000 0.307 35 V C -0.609 175.487 176.094 0.003 0.000 1.051 35 V CA -0.405 61.910 62.300 0.024 0.000 0.893 35 V CB 2.415 34.263 31.823 0.042 0.000 0.999 35 V HN 1.005 nan 8.190 nan 0.000 0.426 36 T N 7.054 121.605 114.554 -0.006 0.000 2.807 36 T HA 0.717 5.033 4.350 -0.056 0.000 0.279 36 T C -0.576 174.106 174.700 -0.030 0.000 0.993 36 T CA -0.254 61.837 62.100 -0.016 0.000 0.970 36 T CB 1.431 70.291 68.868 -0.013 0.000 0.950 36 T HN 0.479 nan 8.240 nan 0.000 0.441 37 I N 1.858 122.405 120.570 -0.038 0.000 2.509 37 I HA 0.426 4.563 4.170 -0.056 0.000 0.293 37 I C -0.147 175.938 176.117 -0.053 0.000 1.020 37 I CA -0.637 60.628 61.300 -0.059 0.000 1.088 37 I CB 2.206 40.161 38.000 -0.075 0.000 1.267 37 I HN 0.553 nan 8.210 nan 0.000 0.430 38 S N 4.814 120.479 115.700 -0.059 0.000 2.456 38 S HA 0.543 4.979 4.470 -0.056 0.000 0.316 38 S C -0.432 174.133 174.600 -0.059 0.000 1.089 38 S CA -0.646 57.526 58.200 -0.047 0.000 1.101 38 S CB 1.553 64.731 63.200 -0.036 0.000 0.995 38 S HN 0.267 nan 8.310 nan 0.000 0.468 39 V N 4.064 123.944 119.914 -0.056 0.000 2.394 39 V HA 0.475 4.562 4.120 -0.056 0.000 0.282 39 V C -0.081 175.987 176.094 -0.043 0.000 1.031 39 V CA -0.814 61.447 62.300 -0.065 0.000 0.881 39 V CB 1.305 33.074 31.823 -0.091 0.000 0.982 39 V HN 0.815 nan 8.190 nan 0.000 0.451 40 N N 3.790 122.469 118.700 -0.036 0.000 2.524 40 N HA 0.422 5.129 4.740 -0.056 0.000 0.261 40 N C 0.569 176.074 175.510 -0.009 0.000 0.998 40 N CA -0.141 52.903 53.050 -0.010 0.000 0.915 40 N CB 1.980 40.465 38.487 -0.004 0.000 1.187 40 N HN 0.675 nan 8.380 nan 0.000 0.507 41 A N 3.468 126.296 122.820 0.013 0.000 2.225 41 A HA -0.050 4.236 4.320 -0.056 0.000 0.215 41 A C 1.383 178.988 177.584 0.035 0.000 1.164 41 A CA 0.981 53.032 52.037 0.023 0.000 0.710 41 A CB -0.474 18.606 19.000 0.134 0.000 0.780 41 A HN 0.861 nan 8.150 nan 0.000 0.473 42 N N -1.199 117.519 118.700 0.031 0.000 2.282 42 N HA 0.301 5.007 4.740 -0.056 0.000 0.185 42 N C 0.362 175.883 175.510 0.018 0.000 1.099 42 N CA 0.210 53.275 53.050 0.026 0.000 0.878 42 N CB 0.258 38.761 38.487 0.027 0.000 0.993 42 N HN 0.421 nan 8.380 nan 0.000 0.481 43 A N -0.058 122.769 122.820 0.012 0.000 2.303 43 A HA 0.583 4.869 4.320 -0.056 0.000 0.317 43 A C 0.990 178.586 177.584 0.021 0.000 1.149 43 A CA -0.000 52.046 52.037 0.015 0.000 0.822 43 A CB 0.374 19.379 19.000 0.009 0.000 1.131 43 A HN 0.214 nan 8.150 nan 0.000 0.493 44 G N 1.304 110.130 108.800 0.043 0.000 2.356 44 G HA2 -0.253 3.673 3.960 -0.056 0.000 0.296 44 G HA3 -0.253 3.673 3.960 -0.056 0.000 0.296 44 G C 0.229 175.196 174.900 0.111 0.000 1.022 44 G CA 0.682 45.835 45.100 0.088 0.000 0.961 44 G HN 0.912 nan 8.290 nan 0.000 0.510 45 R N 0.907 121.449 120.500 0.070 0.000 2.491 45 R HA 0.539 4.845 4.340 -0.056 0.000 0.283 45 R C 0.733 177.107 176.300 0.123 0.000 1.072 45 R CA 0.361 56.478 56.100 0.028 0.000 1.048 45 R CB 0.515 30.826 30.300 0.019 0.000 0.983 45 R HN 0.795 nan 8.270 nan 0.000 0.450 46 H N 0.238 119.314 119.070 0.009 0.000 3.005 46 H HA 0.248 4.770 4.556 -0.056 0.000 0.311 46 H C -3.199 172.138 175.328 0.014 0.000 1.366 46 H CA -2.356 53.698 56.048 0.009 0.000 1.210 46 H CB 0.956 30.722 29.762 0.007 0.000 1.894 46 H HN 0.297 nan 8.280 nan 0.000 0.520 47 P HA 0.234 nan 4.420 nan 0.000 0.271 47 P C 0.080 177.433 177.300 0.088 0.000 1.218 47 P CA -0.191 62.945 63.100 0.060 0.000 0.780 47 P CB 0.838 32.583 31.700 0.075 0.000 0.901 48 I N 2.422 123.022 120.570 0.051 0.000 2.307 48 I HA 0.161 4.297 4.170 -0.056 0.000 0.289 48 I C 0.827 177.002 176.117 0.096 0.000 1.021 48 I CA -0.668 60.686 61.300 0.090 0.000 1.224 48 I CB 0.318 38.401 38.000 0.138 0.000 1.376 48 I HN 0.290 nan 8.210 nan 0.000 0.470 49 N N 9.055 127.794 118.700 0.066 0.000 2.440 49 N HA 0.051 4.757 4.740 -0.056 0.000 0.265 49 N C -1.753 173.801 175.510 0.073 0.000 1.239 49 N CA -1.218 51.865 53.050 0.054 0.000 0.909 49 N CB 1.323 39.819 38.487 0.016 0.000 1.066 49 N HN 0.279 nan 8.380 nan 0.000 0.474 50 P HA -0.017 nan 4.420 nan 0.000 0.228 50 P C 0.569 177.990 177.300 0.201 0.000 1.151 50 P CA 0.575 63.838 63.100 0.272 0.000 0.770 50 P CB 0.157 31.974 31.700 0.195 0.000 0.786 51 A N -0.033 122.828 122.820 0.068 0.000 2.172 51 A HA -0.101 4.186 4.320 -0.056 0.000 0.216 51 A C 2.023 179.559 177.584 -0.080 0.000 1.154 51 A CA 1.408 53.448 52.037 0.004 0.000 0.701 51 A CB -1.518 17.462 19.000 -0.034 0.000 0.789 51 A HN 0.244 nan 8.150 nan 0.000 0.465 52 V N -4.237 115.562 119.914 -0.192 0.000 2.913 52 V HA -0.143 3.943 4.120 -0.056 0.000 0.260 52 V C 1.664 177.587 176.094 -0.285 0.000 1.098 52 V CA 1.155 63.259 62.300 -0.327 0.000 1.121 52 V CB -1.487 30.087 31.823 -0.416 0.000 0.714 52 V HN 0.542 nan 8.190 nan 0.000 0.487 53 Y N 2.404 122.731 120.300 0.045 0.000 2.470 53 Y HA 0.588 5.105 4.550 -0.056 0.000 0.302 53 Y C 1.860 177.795 175.900 0.059 0.000 1.194 53 Y CA -0.263 57.861 58.100 0.039 0.000 1.271 53 Y CB -0.973 37.483 38.460 -0.007 0.000 1.092 53 Y HN 0.336 nan 8.280 nan 0.000 0.513 54 G N 0.591 109.475 108.800 0.141 0.000 2.636 54 G HA2 0.447 4.373 3.960 -0.056 0.000 0.246 54 G HA3 0.447 4.373 3.960 -0.056 0.000 0.246 54 G C -0.706 174.279 174.900 0.141 0.000 1.216 54 G CA -0.269 44.902 45.100 0.119 0.000 0.854 54 G HN 0.217 nan 8.290 nan 0.000 0.572 55 L N -0.451 120.854 121.223 0.137 0.000 2.415 55 L HA 0.667 4.973 4.340 -0.056 0.000 0.256 55 L C 0.120 177.123 176.870 0.222 0.000 1.010 55 L CA -1.164 53.758 54.840 0.136 0.000 0.826 55 L CB 2.308 44.414 42.059 0.077 0.000 1.405 55 L HN 0.701 nan 8.230 nan 0.000 0.410 56 A N 0.418 123.348 122.820 0.184 0.000 2.320 56 A HA 0.663 4.949 4.320 -0.056 0.000 0.334 56 A C -0.923 176.806 177.584 0.241 0.000 1.147 56 A CA -0.323 51.824 52.037 0.183 0.000 0.820 56 A CB 0.256 19.378 19.000 0.204 0.000 1.218 56 A HN 0.739 nan 8.150 nan 0.000 0.482 57 Y N -1.434 119.064 120.300 0.329 0.000 2.981 57 Y HA -0.159 4.357 4.550 -0.057 0.000 0.204 57 Y C 1.034 177.067 175.900 0.222 0.000 1.265 57 Y CA 0.720 58.994 58.100 0.290 0.000 0.941 57 Y CB -1.858 36.603 38.460 0.002 0.000 1.254 57 Y HN 1.002 nan 8.280 nan 0.000 0.469 58 A N 0.234 123.279 122.820 0.375 0.000 2.247 58 A HA 0.877 5.163 4.320 -0.056 0.000 0.313 58 A C 0.603 178.172 177.584 -0.026 0.000 1.109 58 A CA 0.092 52.136 52.037 0.011 0.000 0.890 58 A CB 0.710 19.564 19.000 -0.244 0.000 1.239 58 A HN 0.480 nan 8.150 nan 0.000 0.506 59 T N -3.604 110.909 114.554 -0.069 0.000 2.950 59 T HA 0.465 4.781 4.350 -0.056 0.000 0.288 59 T C 0.985 175.611 174.700 -0.123 0.000 1.035 59 T CA 0.224 62.292 62.100 -0.053 0.000 1.028 59 T CB 0.892 69.755 68.868 -0.008 0.000 1.109 59 T HN 0.455 nan 8.240 nan 0.000 0.514 60 T N 1.408 115.904 114.554 -0.097 0.000 2.665 60 T HA -0.153 4.163 4.350 -0.056 0.000 0.268 60 T C 2.373 177.031 174.700 -0.070 0.000 1.035 60 T CA 1.917 63.959 62.100 -0.097 0.000 1.151 60 T CB -0.950 67.882 68.868 -0.060 0.000 0.862 60 T HN 0.832 nan 8.240 nan 0.000 0.438 61 A N 1.545 124.342 122.820 -0.038 0.000 1.908 61 A HA -0.170 4.116 4.320 -0.056 0.000 0.218 61 A C 2.628 180.215 177.584 0.004 0.000 1.181 61 A CA 2.500 54.527 52.037 -0.016 0.000 0.627 61 A CB -1.199 17.798 19.000 -0.005 0.000 0.818 61 A HN 0.674 nan 8.150 nan 0.000 0.445 62 T N -2.373 112.187 114.554 0.011 0.000 2.978 62 T HA 0.116 4.432 4.350 -0.056 0.000 0.262 62 T C 1.826 176.511 174.700 -0.024 0.000 1.063 62 T CA 0.965 63.110 62.100 0.075 0.000 1.140 62 T CB -0.447 68.518 68.868 0.162 0.000 0.886 62 T HN 0.268 nan 8.240 nan 0.000 0.470 63 L N 1.022 122.179 121.223 -0.110 0.000 2.046 63 L HA 0.007 4.313 4.340 -0.056 0.000 0.208 63 L C 3.315 180.122 176.870 -0.104 0.000 1.077 63 L CA 1.397 56.144 54.840 -0.155 0.000 0.747 63 L CB -0.728 41.186 42.059 -0.242 0.000 0.896 63 L HN 0.405 nan 8.230 nan 0.000 0.432 64 A N -0.262 122.511 122.820 -0.078 0.000 1.873 64 A HA -0.260 4.026 4.320 -0.056 0.000 0.215 64 A C 1.985 179.536 177.584 -0.055 0.000 1.186 64 A CA 1.957 53.958 52.037 -0.061 0.000 0.616 64 A CB -0.603 18.369 19.000 -0.047 0.000 0.823 64 A HN 0.402 nan 8.150 nan 0.000 0.442 65 D N -0.252 120.134 120.400 -0.024 0.000 2.144 65 D HA -0.070 4.536 4.640 -0.056 0.000 0.200 65 D C 1.633 177.892 176.300 -0.068 0.000 0.978 65 D CA 0.966 54.964 54.000 -0.003 0.000 0.833 65 D CB -0.155 40.704 40.800 0.099 0.000 0.961 65 D HN 0.407 nan 8.370 nan 0.000 0.470 66 L N -0.490 120.657 121.223 -0.127 0.000 2.558 66 L HA 0.065 4.371 4.340 -0.056 0.000 0.225 66 L C 0.540 177.313 176.870 -0.161 0.000 1.128 66 L CA 0.053 54.761 54.840 -0.220 0.000 0.868 66 L CB -0.423 41.465 42.059 -0.286 0.000 1.006 66 L HN 0.057 nan 8.230 nan 0.000 0.454 67 N N 0.506 119.132 118.700 -0.122 0.000 2.727 67 N HA -0.180 4.526 4.740 -0.056 0.000 0.251 67 N C -0.984 174.471 175.510 -0.091 0.000 1.040 67 N CA 0.237 53.222 53.050 -0.108 0.000 0.712 67 N CB -1.115 37.294 38.487 -0.130 0.000 0.912 67 N HN 0.004 nan 8.380 nan 0.000 0.545 68 V N 2.054 121.923 119.914 -0.075 0.000 2.435 68 V HA 0.503 4.589 4.120 -0.056 0.000 0.290 68 V C -1.273 174.812 176.094 -0.014 0.000 1.030 68 V CA -0.862 61.421 62.300 -0.028 0.000 0.881 68 V CB 1.927 33.731 31.823 -0.031 0.000 0.983 68 V HN 0.264 nan 8.190 nan 0.000 0.445 69 P HA 0.264 nan 4.420 nan 0.000 0.272 69 P C -0.450 176.888 177.300 0.063 0.000 1.408 69 P CA 0.158 63.282 63.100 0.039 0.000 0.996 69 P CB 0.896 32.631 31.700 0.059 0.000 1.481 70 L N 0.704 121.968 121.223 0.069 0.000 2.493 70 L HA 0.491 4.797 4.340 -0.056 0.000 0.265 70 L C -1.875 175.084 176.870 0.148 0.000 0.954 70 L CA -0.552 54.341 54.840 0.088 0.000 0.844 70 L CB 2.565 44.646 42.059 0.037 0.000 1.302 70 L HN -0.044 nan 8.230 nan 0.000 0.405 71 H N 4.422 123.523 119.070 0.052 0.000 2.924 71 H HA 0.417 4.939 4.556 -0.056 0.000 0.333 71 H C -1.124 174.364 175.328 0.266 0.000 0.979 71 H CA -0.448 55.661 56.048 0.101 0.000 1.326 71 H CB 1.506 31.238 29.762 -0.050 0.000 1.600 71 H HN 0.616 nan 8.280 nan 0.000 0.520 72 R N 4.610 125.240 120.500 0.217 0.000 2.346 72 R HA 0.280 4.586 4.340 -0.056 0.000 0.311 72 R C -1.434 174.680 176.300 -0.309 0.000 0.983 72 R CA -0.838 55.266 56.100 0.006 0.000 0.880 72 R CB 0.662 30.977 30.300 0.025 0.000 1.100 72 R HN 0.632 nan 8.270 nan 0.000 0.453 73 Y N 4.360 124.185 120.300 -0.792 0.000 2.417 73 Y HA 0.592 5.109 4.550 -0.056 0.000 0.336 73 Y C -0.587 175.081 175.900 -0.387 0.000 0.961 73 Y CA -0.011 57.434 58.100 -1.091 0.000 1.215 73 Y CB 1.042 38.414 38.460 -1.814 0.000 1.120 73 Y HN 0.806 nan 8.280 nan 0.000 0.499 74 G N 2.211 110.670 108.800 -0.568 0.000 2.606 74 G HA2 0.632 4.558 3.960 -0.056 0.000 0.300 74 G HA3 0.632 4.558 3.960 -0.056 0.000 0.300 74 G C -0.637 174.313 174.900 0.083 0.000 1.360 74 G CA -0.381 44.577 45.100 -0.236 0.000 0.783 74 G HN 1.426 nan 8.290 nan 0.000 0.484 75 G N -0.831 107.983 108.800 0.023 0.000 2.434 75 G HA2 0.033 3.959 3.960 -0.056 0.000 0.671 75 G HA3 0.033 3.959 3.960 -0.056 0.000 0.671 75 G C 0.426 175.369 174.900 0.071 0.000 1.280 75 G CA 0.424 45.501 45.100 -0.038 0.000 0.975 75 G HN 0.842 nan 8.290 nan 0.000 0.510 76 N N 1.128 119.869 118.700 0.068 0.000 2.058 76 N HA -0.135 4.571 4.740 -0.056 0.000 0.191 76 N C 2.232 177.909 175.510 0.278 0.000 1.037 76 N CA 1.889 55.038 53.050 0.165 0.000 0.848 76 N CB -0.504 38.005 38.487 0.037 0.000 1.021 76 N HN 0.759 nan 8.380 nan 0.000 0.422 77 N N 0.752 119.582 118.700 0.216 0.000 2.381 77 N HA -0.113 4.593 4.740 -0.056 0.000 0.182 77 N C 1.393 177.050 175.510 0.245 0.000 1.025 77 N CA 1.620 54.813 53.050 0.239 0.000 0.888 77 N CB -0.965 37.642 38.487 0.201 0.000 0.965 77 N HN 0.349 nan 8.380 nan 0.000 0.438 78 T N -2.768 111.899 114.554 0.188 0.000 3.007 78 T HA 0.060 4.376 4.350 -0.056 0.000 0.270 78 T C 1.825 176.663 174.700 0.229 0.000 1.107 78 T CA 0.885 63.082 62.100 0.162 0.000 1.118 78 T CB -0.439 68.294 68.868 -0.225 0.000 0.889 78 T HN 0.097 nan 8.240 nan 0.000 0.506 79 S N 1.131 116.938 115.700 0.179 0.000 2.447 79 S HA 0.080 4.516 4.470 -0.056 0.000 0.233 79 S C 1.680 176.297 174.600 0.029 0.000 1.006 79 S CA 0.390 58.646 58.200 0.094 0.000 0.957 79 S CB -0.101 63.088 63.200 -0.019 0.000 0.773 79 S HN 0.447 nan 8.310 nan 0.000 0.507 80 R N 0.076 120.640 120.500 0.106 0.000 2.509 80 R HA 0.229 4.536 4.340 -0.056 0.000 0.300 80 R C -0.527 175.903 176.300 0.217 0.000 0.985 80 R CA -0.282 55.881 56.100 0.106 0.000 1.092 80 R CB -0.501 29.864 30.300 0.109 0.000 1.237 80 R HN 0.412 nan 8.270 nan 0.000 0.546 81 Y N 2.382 122.787 120.300 0.174 0.000 2.402 81 Y HA 0.171 4.687 4.550 -0.057 0.000 0.333 81 Y C 0.073 176.068 175.900 0.159 0.000 1.076 81 Y CA -0.977 57.233 58.100 0.183 0.000 1.299 81 Y CB 0.432 39.058 38.460 0.277 0.000 1.197 81 Y HN -0.125 nan 8.280 nan 0.000 0.517 82 N N 8.027 126.462 118.700 -0.441 0.000 2.500 82 N HA -0.010 4.697 4.740 -0.056 0.000 0.236 82 N C 0.812 175.818 175.510 -0.841 0.000 1.022 82 N CA -0.481 52.344 53.050 -0.375 0.000 0.935 82 N CB 0.137 38.513 38.487 -0.184 0.000 1.147 82 N HN 0.993 nan 8.380 nan 0.000 0.512 83 W N 4.387 125.113 121.300 -0.957 0.000 2.425 83 W HA -0.066 4.559 4.660 -0.057 0.000 0.277 83 W C 0.540 176.649 176.519 -0.683 0.000 1.231 83 W CA 0.405 57.001 57.345 -1.249 0.000 1.248 83 W CB -0.351 28.077 29.460 -1.721 0.000 1.117 83 W HN 0.536 nan 8.180 nan 0.000 0.568 84 Q N 0.333 119.284 119.800 -1.414 0.000 2.224 84 Q HA -0.132 4.174 4.340 -0.056 0.000 0.203 84 Q C 2.059 177.717 176.000 -0.571 0.000 0.970 84 Q CA 1.129 56.224 55.803 -1.180 0.000 0.865 84 Q CB -0.089 28.013 28.738 -1.059 0.000 0.922 84 Q HN 0.194 nan 8.270 nan 0.000 0.445 85 L N 0.259 121.246 121.223 -0.394 0.000 2.529 85 L HA 0.078 4.385 4.340 -0.056 0.000 0.223 85 L C 0.424 177.190 176.870 -0.172 0.000 1.113 85 L CA 0.569 55.273 54.840 -0.228 0.000 0.861 85 L CB -0.565 41.407 42.059 -0.144 0.000 1.012 85 L HN 0.298 nan 8.230 nan 0.000 0.461 86 N N 0.246 118.809 118.700 -0.229 0.000 2.681 86 N HA -0.172 4.534 4.740 -0.056 0.000 0.259 86 N C -0.399 175.166 175.510 0.091 0.000 1.066 86 N CA 0.464 53.508 53.050 -0.011 0.000 0.717 86 N CB -0.458 38.060 38.487 0.052 0.000 0.885 86 N HN 0.349 nan 8.380 nan 0.000 0.547 87 A N 1.058 123.895 122.820 0.027 0.000 2.612 87 A HA 0.652 4.938 4.320 -0.056 0.000 0.293 87 A C -1.436 176.260 177.584 0.187 0.000 1.075 87 A CA -0.214 51.895 52.037 0.120 0.000 0.680 87 A CB 1.717 20.740 19.000 0.038 0.000 1.279 87 A HN 0.530 nan 8.150 nan 0.000 0.411 88 D N 0.283 120.821 120.400 0.229 0.000 2.579 88 D HA 0.401 5.007 4.640 -0.056 0.000 0.257 88 D C -1.130 175.288 176.300 0.198 0.000 1.176 88 D CA -0.537 53.613 54.000 0.250 0.000 0.914 88 D CB 1.112 42.133 40.800 0.370 0.000 1.431 88 D HN 0.361 nan 8.370 nan 0.000 0.454 89 N N -0.320 118.497 118.700 0.196 0.000 2.399 89 N HA 0.171 4.878 4.740 -0.056 0.000 0.295 89 N C 0.342 175.974 175.510 0.203 0.000 1.048 89 N CA -0.450 52.718 53.050 0.197 0.000 0.886 89 N CB 1.371 39.971 38.487 0.189 0.000 1.185 89 N HN 0.270 nan 8.380 nan 0.000 0.487 90 R N 2.485 123.093 120.500 0.178 0.000 2.276 90 R HA 0.150 4.457 4.340 -0.056 0.000 0.203 90 R C 1.343 177.647 176.300 0.007 0.000 1.017 90 R CA 0.513 56.690 56.100 0.128 0.000 1.010 90 R CB -1.429 28.975 30.300 0.174 0.000 0.900 90 R HN 0.873 nan 8.270 nan 0.000 0.469 91 G N 0.558 109.341 108.800 -0.028 0.000 2.564 91 G HA2 -0.368 3.558 3.960 -0.056 0.000 0.273 91 G HA3 -0.368 3.558 3.960 -0.056 0.000 0.273 91 G C 0.946 175.162 174.900 -1.140 0.000 1.242 91 G CA 0.832 45.759 45.100 -0.289 0.000 0.951 91 G HN 0.378 nan 8.290 nan 0.000 0.564 92 A N -1.175 121.003 122.820 -1.070 0.000 2.067 92 A HA 0.096 4.383 4.320 -0.056 0.000 0.219 92 A C 1.954 179.179 177.584 -0.597 0.000 1.158 92 A CA 2.288 53.717 52.037 -1.013 0.000 0.661 92 A CB -0.421 18.350 19.000 -0.382 0.000 0.801 92 A HN 0.644 nan 8.150 nan 0.000 0.452 93 D N -2.029 118.138 120.400 -0.388 0.000 2.218 93 D HA -0.106 4.501 4.640 -0.056 0.000 0.204 93 D C 0.447 176.724 176.300 -0.038 0.000 0.976 93 D CA 0.911 54.813 54.000 -0.162 0.000 0.853 93 D CB 0.017 40.792 40.800 -0.041 0.000 0.939 93 D HN 0.718 nan 8.370 nan 0.000 0.481 94 W N 0.085 121.148 121.300 -0.395 0.000 1.328 94 W HA 0.073 4.699 4.660 -0.057 0.000 0.320 94 W C -0.783 175.650 176.519 -0.144 0.000 0.959 94 W CA -0.505 56.669 57.345 -0.285 0.000 1.207 94 W CB -0.315 29.111 29.460 -0.056 0.000 1.304 94 W HN -0.038 nan 8.180 nan 0.000 0.408 95 Y N 1.376 121.455 120.300 -0.368 0.000 3.721 95 Y HA -0.353 4.163 4.550 -0.056 0.000 0.218 95 Y C 0.837 176.823 175.900 0.144 0.000 1.188 95 Y CA 1.503 59.523 58.100 -0.135 0.000 1.607 95 Y CB -2.633 35.659 38.460 -0.280 0.000 1.496 95 Y HN 0.281 nan 8.280 nan 0.000 0.626 96 F N -1.592 118.437 119.950 0.132 0.000 3.079 96 F HA -0.294 4.198 4.527 -0.057 0.000 0.274 96 F C 0.723 176.598 175.800 0.126 0.000 0.940 96 F CA 0.865 58.944 58.000 0.133 0.000 0.932 96 F CB -1.492 37.586 39.000 0.130 0.000 0.891 96 F HN 0.344 nan 8.300 nan 0.000 0.722 97 E N -0.131 120.234 120.200 0.275 0.000 2.229 97 E HA 0.370 4.686 4.350 -0.056 0.000 0.283 97 E C 0.168 176.932 176.600 0.274 0.000 1.030 97 E CA -0.442 56.141 56.400 0.305 0.000 0.836 97 E CB 0.963 30.919 29.700 0.427 0.000 1.068 97 E HN 0.121 nan 8.360 nan 0.000 0.401 98 S N 3.442 119.292 115.700 0.250 0.000 2.474 98 S HA 0.297 4.733 4.470 -0.056 0.000 0.276 98 S C -0.090 174.629 174.600 0.198 0.000 1.227 98 S CA -0.238 58.083 58.200 0.200 0.000 1.050 98 S CB 0.070 63.366 63.200 0.160 0.000 0.939 98 S HN 0.332 nan 8.310 nan 0.000 0.490 99 I N 2.507 123.178 120.570 0.167 0.000 2.499 99 I HA 0.390 4.526 4.170 -0.056 0.000 0.288 99 I C 0.698 176.876 176.117 0.101 0.000 1.048 99 I CA -0.828 60.551 61.300 0.132 0.000 1.062 99 I CB 1.964 40.041 38.000 0.129 0.000 1.238 99 I HN 0.644 nan 8.210 nan 0.000 0.426 100 G N 4.782 113.624 108.800 0.070 0.000 2.432 100 G HA2 0.252 4.179 3.960 -0.056 0.000 0.257 100 G HA3 0.252 4.179 3.960 -0.056 0.000 0.257 100 G C -0.067 174.868 174.900 0.058 0.000 1.238 100 G CA -0.339 44.795 45.100 0.057 0.000 0.838 100 G HN 0.554 nan 8.290 nan 0.000 0.547 101 E N 0.712 120.959 120.200 0.079 0.000 2.409 101 E HA 0.153 4.469 4.350 -0.056 0.000 0.257 101 E C 1.571 178.195 176.600 0.041 0.000 1.150 101 E CA 0.231 56.672 56.400 0.067 0.000 0.942 101 E CB 1.049 30.808 29.700 0.098 0.000 0.979 101 E HN 0.423 nan 8.360 nan 0.000 0.447 102 A N 2.407 125.245 122.820 0.030 0.000 1.873 102 A HA -0.162 4.124 4.320 -0.056 0.000 0.218 102 A C 1.460 179.057 177.584 0.023 0.000 1.193 102 A CA 1.710 53.759 52.037 0.020 0.000 0.629 102 A CB -0.357 18.653 19.000 0.017 0.000 0.826 102 A HN 0.459 nan 8.150 nan 0.000 0.447 103 S N -0.099 115.621 115.700 0.035 0.000 2.549 103 S HA 0.270 4.706 4.470 -0.056 0.000 0.279 103 S C 0.936 175.550 174.600 0.025 0.000 1.321 103 S CA 0.134 58.354 58.200 0.033 0.000 1.054 103 S CB 0.518 63.748 63.200 0.050 0.000 0.899 103 S HN 0.611 nan 8.310 nan 0.000 0.497 104 S N 3.219 118.924 115.700 0.007 0.000 2.614 104 S HA 0.190 4.626 4.470 -0.056 0.000 0.230 104 S C 0.070 174.653 174.600 -0.029 0.000 0.952 104 S CA -0.577 57.614 58.200 -0.016 0.000 0.949 104 S CB -0.217 62.967 63.200 -0.027 0.000 0.786 104 S HN 0.508 nan 8.310 nan 0.000 0.478 105 V N 2.941 122.856 119.914 0.001 0.000 2.439 105 V HA 0.433 4.520 4.120 -0.056 0.000 0.271 105 V C 0.963 177.047 176.094 -0.017 0.000 1.040 105 V CA -0.715 61.588 62.300 0.005 0.000 1.002 105 V CB -0.398 31.456 31.823 0.051 0.000 1.000 105 V HN 0.604 nan 8.190 nan 0.000 0.477 106 A N 4.764 127.522 122.820 -0.104 0.000 2.583 106 A HA 0.389 4.675 4.320 -0.056 0.000 0.249 106 A C 1.654 179.197 177.584 -0.067 0.000 1.035 106 A CA 0.747 52.648 52.037 -0.225 0.000 0.777 106 A CB -0.785 17.974 19.000 -0.403 0.000 0.942 106 A HN 2.270 nan 8.150 nan 0.000 0.516 107 G N 2.277 111.088 108.800 0.018 0.000 2.155 107 G HA2 -0.314 3.612 3.960 -0.056 0.000 0.257 107 G HA3 -0.314 3.612 3.960 -0.056 0.000 0.257 107 G C 0.677 175.760 174.900 0.304 0.000 0.983 107 G CA 1.377 46.590 45.100 0.189 0.000 0.676 107 G HN 1.543 nan 8.290 nan 0.000 0.528 108 E N 1.036 121.368 120.200 0.220 0.000 2.153 108 E HA -0.117 4.200 4.350 -0.056 0.000 0.194 108 E C 2.116 178.837 176.600 0.201 0.000 0.988 108 E CA 1.642 58.176 56.400 0.223 0.000 0.811 108 E CB -0.507 29.290 29.700 0.161 0.000 0.746 108 E HN 0.632 nan 8.360 nan 0.000 0.466 109 R N 0.344 120.933 120.500 0.149 0.000 2.096 109 R HA -0.118 4.188 4.340 -0.056 0.000 0.240 109 R C 2.362 178.646 176.300 -0.026 0.000 1.139 109 R CA 1.980 58.081 56.100 0.001 0.000 0.952 109 R CB -0.947 29.220 30.300 -0.223 0.000 0.854 109 R HN 0.394 nan 8.270 nan 0.000 0.436 110 G N 0.631 109.481 108.800 0.083 0.000 2.421 110 G HA2 -0.252 3.674 3.960 -0.056 0.000 0.216 110 G HA3 -0.252 3.674 3.960 -0.056 0.000 0.216 110 G C 0.941 176.016 174.900 0.291 0.000 1.171 110 G CA 0.986 46.194 45.100 0.181 0.000 0.775 110 G HN 0.356 nan 8.290 nan 0.000 0.543 111 D N 0.298 120.967 120.400 0.448 0.000 2.123 111 D HA -0.083 4.524 4.640 -0.056 0.000 0.196 111 D C 2.678 179.235 176.300 0.429 0.000 0.992 111 D CA 1.486 55.840 54.000 0.589 0.000 0.833 111 D CB -0.609 40.549 40.800 0.598 0.000 0.954 111 D HN 0.223 nan 8.370 nan 0.000 0.455 112 T N 0.463 115.189 114.554 0.286 0.000 2.746 112 T HA -0.133 4.183 4.350 -0.056 0.000 0.267 112 T C 1.720 176.504 174.700 0.141 0.000 1.039 112 T CA 0.582 62.802 62.100 0.199 0.000 1.142 112 T CB -0.450 68.511 68.868 0.156 0.000 0.866 112 T HN 0.127 nan 8.240 nan 0.000 0.444 113 F N 1.529 121.466 119.950 -0.022 0.000 2.102 113 F HA -0.068 4.426 4.527 -0.055 0.000 0.298 113 F C 2.007 177.733 175.800 -0.123 0.000 1.105 113 F CA 1.164 59.104 58.000 -0.100 0.000 1.239 113 F CB -0.332 38.524 39.000 -0.241 0.000 0.991 113 F HN 0.073 nan 8.300 nan 0.000 0.474 114 I N 0.210 120.763 120.570 -0.028 0.000 2.163 114 I HA -0.365 3.771 4.170 -0.056 0.000 0.243 114 I C 2.712 178.592 176.117 -0.394 0.000 1.085 114 I CA 1.312 62.392 61.300 -0.366 0.000 1.347 114 I CB -1.038 36.479 38.000 -0.805 0.000 1.044 114 I HN 0.256 nan 8.210 nan 0.000 0.408 115 A N 1.007 123.744 122.820 -0.138 0.000 1.883 115 A HA -0.224 4.063 4.320 -0.056 0.000 0.217 115 A C 2.056 179.617 177.584 -0.039 0.000 1.186 115 A CA 2.042 54.109 52.037 0.051 0.000 0.624 115 A CB -0.695 18.459 19.000 0.255 0.000 0.822 115 A HN 0.426 nan 8.150 nan 0.000 0.444 116 N N 0.242 118.894 118.700 -0.079 0.000 2.244 116 N HA -0.075 4.631 4.740 -0.056 0.000 0.183 116 N C 1.930 177.346 175.510 -0.157 0.000 1.016 116 N CA 1.523 54.511 53.050 -0.103 0.000 0.866 116 N CB -0.351 38.067 38.487 -0.115 0.000 0.980 116 N HN 0.495 nan 8.380 nan 0.000 0.430 117 S N 1.191 116.755 115.700 -0.226 0.000 2.345 117 S HA -0.151 4.285 4.470 -0.056 0.000 0.219 117 S C 1.929 176.447 174.600 -0.136 0.000 1.031 117 S CA 0.935 59.024 58.200 -0.185 0.000 0.984 117 S CB -0.316 62.769 63.200 -0.192 0.000 0.874 117 S HN 0.581 nan 8.310 nan 0.000 0.451 118 Q N 1.661 121.372 119.800 -0.149 0.000 2.224 118 Q HA 0.079 4.385 4.340 -0.056 0.000 0.203 118 Q C 1.960 177.928 176.000 -0.053 0.000 0.970 118 Q CA 1.187 56.929 55.803 -0.102 0.000 0.865 118 Q CB -0.482 28.179 28.738 -0.127 0.000 0.922 118 Q HN 0.453 nan 8.270 nan 0.000 0.445 119 A N 0.875 123.667 122.820 -0.047 0.000 2.131 119 A HA 0.048 4.334 4.320 -0.056 0.000 0.220 119 A C 1.963 179.523 177.584 -0.040 0.000 1.158 119 A CA 1.429 53.450 52.037 -0.026 0.000 0.665 119 A CB -0.414 18.576 19.000 -0.018 0.000 0.795 119 A HN 0.594 nan 8.150 nan 0.000 0.460 120 A N -2.475 120.308 122.820 -0.062 0.000 2.571 120 A HA 0.488 4.774 4.320 -0.056 0.000 0.274 120 A C 1.445 178.994 177.584 -0.058 0.000 1.196 120 A CA 0.859 52.857 52.037 -0.065 0.000 0.957 120 A CB -0.552 18.392 19.000 -0.094 0.000 1.150 120 A HN 1.809 nan 8.150 nan 0.000 0.539 121 G N -1.121 107.651 108.800 -0.047 0.000 2.153 121 G HA2 0.104 4.030 3.960 -0.056 0.000 0.252 121 G HA3 0.104 4.030 3.960 -0.056 0.000 0.252 121 G C 0.384 175.265 174.900 -0.031 0.000 0.994 121 G CA 0.414 45.493 45.100 -0.034 0.000 0.698 121 G HN 1.721 nan 8.290 nan 0.000 0.521 122 A N -0.327 122.467 122.820 -0.044 0.000 2.312 122 A HA 0.768 5.054 4.320 -0.056 0.000 0.328 122 A C 0.276 177.861 177.584 0.002 0.000 1.158 122 A CA -0.442 51.584 52.037 -0.019 0.000 0.821 122 A CB 0.796 19.770 19.000 -0.043 0.000 1.170 122 A HN 0.251 nan 8.150 nan 0.000 0.490 123 Q N 1.034 120.869 119.800 0.058 0.000 2.295 123 Q HA 0.436 4.743 4.340 -0.056 0.000 0.259 123 Q C 0.348 176.433 176.000 0.141 0.000 0.976 123 Q CA 0.071 55.931 55.803 0.094 0.000 0.923 123 Q CB 1.283 30.145 28.738 0.207 0.000 1.185 123 Q HN 0.785 nan 8.270 nan 0.000 0.410 124 A N 3.924 126.795 122.820 0.085 0.000 2.366 124 A HA 0.603 4.889 4.320 -0.056 0.000 0.249 124 A C -0.040 177.649 177.584 0.175 0.000 1.084 124 A CA -0.117 52.023 52.037 0.172 0.000 0.794 124 A CB 0.471 19.530 19.000 0.100 0.000 1.034 124 A HN 0.776 nan 8.150 nan 0.000 0.491 125 M N 2.103 121.794 119.600 0.152 0.000 2.267 125 M HA 0.407 4.854 4.480 -0.056 0.000 0.289 125 M C -1.367 174.889 176.300 -0.074 0.000 1.043 125 M CA -0.163 55.163 55.300 0.043 0.000 0.928 125 M CB 1.841 34.443 32.600 0.002 0.000 1.613 125 M HN 0.376 nan 8.290 nan 0.000 0.450 126 I N 2.205 122.690 120.570 -0.141 0.000 2.406 126 I HA 0.350 4.486 4.170 -0.056 0.000 0.290 126 I C 0.040 176.126 176.117 -0.052 0.000 0.999 126 I CA -0.414 60.827 61.300 -0.098 0.000 1.124 126 I CB 2.015 39.825 38.000 -0.316 0.000 1.289 126 I HN 0.636 nan 8.210 nan 0.000 0.441 127 T N 6.550 121.134 114.554 0.050 0.000 2.832 127 T HA 0.452 4.768 4.350 -0.056 0.000 0.296 127 T C 0.317 175.150 174.700 0.222 0.000 0.968 127 T CA -0.214 61.919 62.100 0.057 0.000 1.107 127 T CB 0.799 69.617 68.868 -0.084 0.000 0.916 127 T HN 0.182 nan 8.240 nan 0.000 0.517 128 I N 5.676 126.371 120.570 0.209 0.000 2.354 128 I HA 0.334 4.470 4.170 -0.056 0.000 0.292 128 I C -2.326 173.972 176.117 0.301 0.000 0.989 128 I CA -3.352 58.148 61.300 0.332 0.000 1.188 128 I CB 1.150 39.301 38.000 0.252 0.000 1.342 128 I HN 0.290 nan 8.210 nan 0.000 0.457 129 P HA 0.199 nan 4.420 nan 0.000 0.271 129 P C 0.424 177.720 177.300 -0.007 0.000 1.216 129 P CA 0.057 63.280 63.100 0.205 0.000 0.776 129 P CB 1.025 32.868 31.700 0.238 0.000 0.881 130 T N 1.517 115.982 114.554 -0.148 0.000 2.985 130 T HA 0.175 4.491 4.350 -0.056 0.000 0.254 130 T C 1.373 175.941 174.700 -0.220 0.000 1.021 130 T CA -0.080 61.704 62.100 -0.527 0.000 0.957 130 T CB -0.339 68.401 68.868 -0.214 0.000 1.047 130 T HN 0.338 nan 8.240 nan 0.000 0.511 131 I N 0.481 120.899 120.570 -0.254 0.000 3.001 131 I HA 0.074 4.210 4.170 -0.056 0.000 0.268 131 I C 1.783 177.745 176.117 -0.259 0.000 1.267 131 I CA 1.063 61.966 61.300 -0.662 0.000 1.472 131 I CB -0.244 37.072 38.000 -1.140 0.000 1.089 131 I HN 0.457 nan 8.210 nan 0.000 0.468 132 G N 0.528 109.250 108.800 -0.131 0.000 2.640 132 G HA2 -0.341 3.585 3.960 -0.056 0.000 0.226 132 G HA3 -0.341 3.585 3.960 -0.056 0.000 0.226 132 G C -0.055 174.668 174.900 -0.294 0.000 1.222 132 G CA 0.186 45.180 45.100 -0.177 0.000 0.729 132 G HN 0.414 nan 8.290 nan 0.000 0.516 133 W N 2.095 123.312 121.300 -0.139 0.000 2.357 133 W HA 0.576 5.200 4.660 -0.059 0.000 0.317 133 W C 0.615 177.057 176.519 -0.129 0.000 1.101 133 W CA -0.213 57.054 57.345 -0.130 0.000 1.380 133 W CB 1.084 30.476 29.460 -0.113 0.000 1.266 133 W HN 0.580 nan 8.180 nan 0.000 0.419 134 V N 0.816 120.775 119.914 0.076 0.000 3.046 134 V HA 0.889 4.975 4.120 -0.056 0.000 0.316 134 V C 0.399 176.528 176.094 0.058 0.000 1.104 134 V CA -1.848 60.479 62.300 0.045 0.000 1.006 134 V CB 0.898 32.718 31.823 -0.006 0.000 1.058 134 V HN 0.527 nan 8.190 nan 0.000 0.440 135 A N 2.710 125.568 122.820 0.064 0.000 2.561 135 A HA 0.503 4.789 4.320 -0.056 0.000 0.234 135 A C 0.554 178.154 177.584 0.026 0.000 1.055 135 A CA 0.384 52.461 52.037 0.068 0.000 0.756 135 A CB -0.150 18.901 19.000 0.084 0.000 0.986 135 A HN 1.228 nan 8.150 nan 0.000 0.505 136 R N 1.258 121.784 120.500 0.043 0.000 2.939 136 R HA 0.880 5.187 4.340 -0.056 0.000 0.254 136 R C -1.354 174.971 176.300 0.041 0.000 1.123 136 R CA -0.935 55.178 56.100 0.022 0.000 1.020 136 R CB 1.014 31.326 30.300 0.020 0.000 1.206 136 R HN 0.508 nan 8.270 nan 0.000 0.491 137 L N -0.023 121.216 121.223 0.026 0.000 2.323 137 L HA 0.586 4.892 4.340 -0.056 0.000 0.265 137 L C 0.563 177.449 176.870 0.028 0.000 1.012 137 L CA -1.111 53.749 54.840 0.034 0.000 0.820 137 L CB 2.212 44.282 42.059 0.018 0.000 1.334 137 L HN 0.958 nan 8.230 nan 0.000 0.427 138 G N -0.046 108.772 108.800 0.030 0.000 2.525 138 G HA2 0.529 4.455 3.960 -0.056 0.000 0.287 138 G HA3 0.529 4.455 3.960 -0.056 0.000 0.287 138 G C -0.279 174.624 174.900 0.006 0.000 1.350 138 G CA -0.309 44.803 45.100 0.021 0.000 1.039 138 G HN 0.771 nan 8.290 nan 0.000 0.513 139 A N -0.767 122.054 122.820 0.002 0.000 2.567 139 A HA 0.303 4.590 4.320 -0.056 0.000 0.240 139 A C 0.879 178.458 177.584 -0.008 0.000 1.053 139 A CA 0.884 52.919 52.037 -0.004 0.000 0.755 139 A CB -0.702 18.296 19.000 -0.004 0.000 0.978 139 A HN 1.163 nan 8.150 nan 0.000 0.507 140 N N 0.441 119.135 118.700 -0.009 0.000 2.780 140 N HA -0.185 4.521 4.740 -0.056 0.000 0.248 140 N C 0.121 175.624 175.510 -0.011 0.000 1.102 140 N CA 0.997 54.040 53.050 -0.011 0.000 0.697 140 N CB -1.168 37.312 38.487 -0.012 0.000 1.028 140 N HN 0.837 nan 8.380 nan 0.000 0.554 141 R N -2.537 117.958 120.500 -0.009 0.000 3.627 141 R HA -0.212 4.095 4.340 -0.056 0.000 0.281 141 R C -0.395 175.902 176.300 -0.004 0.000 1.140 141 R CA 1.050 57.147 56.100 -0.004 0.000 0.761 141 R CB -2.516 27.781 30.300 -0.005 0.000 1.181 141 R HN 0.604 nan 8.270 nan 0.000 0.472 142 S N 0.287 115.980 115.700 -0.012 0.000 2.565 142 S HA 0.282 4.719 4.470 -0.056 0.000 0.276 142 S C 0.351 174.944 174.600 -0.012 0.000 1.326 142 S CA -0.881 57.299 58.200 -0.033 0.000 1.045 142 S CB 1.596 64.766 63.200 -0.051 0.000 0.918 142 S HN 0.157 nan 8.310 nan 0.000 0.505 143 K N 1.692 122.067 120.400 -0.041 0.000 2.489 143 K HA 0.207 4.494 4.320 -0.056 0.000 0.278 143 K C -0.404 176.294 176.600 0.164 0.000 1.000 143 K CA 0.218 56.541 56.287 0.059 0.000 1.012 143 K CB 0.078 32.589 32.500 0.019 0.000 0.903 143 K HN 0.525 nan 8.250 nan 0.000 0.485 144 L N 1.137 122.538 121.223 0.297 0.000 2.286 144 L HA 0.700 5.006 4.340 -0.056 0.000 0.265 144 L C -0.419 176.693 176.870 0.402 0.000 1.012 144 L CA -1.071 53.977 54.840 0.348 0.000 0.818 144 L CB 1.930 44.100 42.059 0.185 0.000 1.337 144 L HN 0.681 nan 8.230 nan 0.000 0.438 145 A N -0.040 122.923 122.820 0.237 0.000 2.422 145 A HA 0.548 4.834 4.320 -0.056 0.000 0.302 145 A C 0.131 177.720 177.584 0.008 0.000 1.041 145 A CA -0.378 51.682 52.037 0.038 0.000 0.708 145 A CB 1.713 20.524 19.000 -0.314 0.000 1.257 145 A HN 0.644 nan 8.150 nan 0.000 0.414 146 S N 0.631 116.304 115.700 -0.045 0.000 2.461 146 S HA 0.092 4.529 4.470 -0.056 0.000 0.228 146 S C -0.030 174.252 174.600 -0.530 0.000 1.005 146 S CA 1.180 59.173 58.200 -0.346 0.000 0.942 146 S CB -0.283 62.560 63.200 -0.596 0.000 0.776 146 S HN 0.592 nan 8.310 nan 0.000 0.514 147 F N 1.947 121.903 119.950 0.009 0.000 2.530 147 F HA 0.341 4.833 4.527 -0.057 0.000 0.318 147 F C 0.578 176.452 175.800 0.125 0.000 1.356 147 F CA -0.686 57.329 58.000 0.025 0.000 1.135 147 F CB 0.532 39.458 39.000 -0.124 0.000 1.315 147 F HN -0.070 nan 8.300 nan 0.000 0.549 148 S N 1.176 117.044 115.700 0.281 0.000 2.596 148 S HA 0.023 4.459 4.470 -0.056 0.000 0.298 148 S C 1.571 176.256 174.600 0.142 0.000 1.255 148 S CA -0.233 58.042 58.200 0.124 0.000 1.083 148 S CB 0.237 63.460 63.200 0.039 0.000 0.837 148 S HN 0.543 nan 8.310 nan 0.000 0.499 149 I N 5.027 125.642 120.570 0.074 0.000 2.226 149 I HA -0.176 3.961 4.170 -0.056 0.000 0.245 149 I C 2.616 178.746 176.117 0.022 0.000 1.100 149 I CA 1.531 62.866 61.300 0.058 0.000 1.374 149 I CB -0.596 37.422 38.000 0.029 0.000 1.057 149 I HN 0.845 nan 8.210 nan 0.000 0.413 150 A N 0.241 123.061 122.820 0.001 0.000 2.070 150 A HA -0.240 4.046 4.320 -0.056 0.000 0.220 150 A C 2.313 179.841 177.584 -0.093 0.000 1.159 150 A CA 1.899 53.919 52.037 -0.028 0.000 0.656 150 A CB -0.371 18.621 19.000 -0.013 0.000 0.800 150 A HN 0.442 nan 8.150 nan 0.000 0.453 151 K N -2.277 118.015 120.400 -0.180 0.000 2.287 151 K HA 0.099 4.386 4.320 -0.056 0.000 0.199 151 K C 0.980 177.247 176.600 -0.556 0.000 1.061 151 K CA 0.576 56.603 56.287 -0.433 0.000 0.976 151 K CB -0.001 32.088 32.500 -0.686 0.000 0.898 151 K HN 0.465 nan 8.250 nan 0.000 0.492 152 Y N 0.236 120.549 120.300 0.023 0.000 2.467 152 Y HA 0.344 4.861 4.550 -0.056 0.000 0.250 152 Y C 0.671 176.575 175.900 0.007 0.000 1.155 152 Y CA -0.062 58.053 58.100 0.025 0.000 1.249 152 Y CB 1.367 39.867 38.460 0.067 0.000 1.146 152 Y HN 0.263 nan 8.280 nan 0.000 0.524 153 G N 0.940 109.788 108.800 0.080 0.000 2.756 153 G HA2 0.037 3.963 3.960 -0.056 0.000 0.678 153 G HA3 0.037 3.963 3.960 -0.056 0.000 0.678 153 G C -0.184 174.742 174.900 0.044 0.000 1.349 153 G CA -1.017 44.110 45.100 0.045 0.000 0.847 153 G HN 0.612 nan 8.290 nan 0.000 0.548 154 A N 0.260 123.091 122.820 0.018 0.000 2.608 154 A HA 0.418 4.704 4.320 -0.056 0.000 0.239 154 A C 0.777 178.360 177.584 -0.001 0.000 1.018 154 A CA 2.001 54.041 52.037 0.005 0.000 0.766 154 A CB -0.044 18.953 19.000 -0.005 0.000 0.928 154 A HN 1.036 nan 8.150 nan 0.000 0.512 155 Q N 0.421 120.216 119.800 -0.008 0.000 2.605 155 Q HA 0.480 4.786 4.340 -0.056 0.000 0.296 155 Q C 0.859 176.844 176.000 -0.024 0.000 1.056 155 Q CA -0.096 55.690 55.803 -0.027 0.000 0.778 155 Q CB 1.850 30.570 28.738 -0.029 0.000 1.497 155 Q HN 0.891 nan 8.270 nan 0.000 0.443 156 S N -1.468 114.214 115.700 -0.030 0.000 2.558 156 S HA 0.298 4.734 4.470 -0.056 0.000 0.217 156 S C 0.504 175.109 174.600 0.008 0.000 0.975 156 S CA 0.280 58.469 58.200 -0.019 0.000 0.912 156 S CB 0.276 63.458 63.200 -0.029 0.000 0.776 156 S HN 0.628 nan 8.310 nan 0.000 0.526 157 G N 1.218 110.039 108.800 0.036 0.000 2.704 157 G HA2 0.589 4.516 3.960 -0.056 0.000 0.293 157 G HA3 0.589 4.516 3.960 -0.056 0.000 0.293 157 G C -1.760 173.175 174.900 0.058 0.000 1.421 157 G CA -0.812 44.347 45.100 0.099 0.000 0.870 157 G HN 0.404 nan 8.290 nan 0.000 0.492 158 N N -0.261 118.387 118.700 -0.087 0.000 2.961 158 N HA 0.270 4.976 4.740 -0.056 0.000 0.245 158 N C -2.107 172.850 175.510 -0.922 0.000 1.404 158 N CA -0.763 52.009 53.050 -0.463 0.000 0.880 158 N CB 2.038 40.415 38.487 -0.183 0.000 1.461 158 N HN 0.316 nan 8.380 nan 0.000 0.510 159 D N 1.430 121.103 120.400 -1.211 0.000 2.470 159 D HA 0.121 4.728 4.640 -0.056 0.000 0.226 159 D C 0.994 177.121 176.300 -0.288 0.000 1.196 159 D CA -0.661 52.824 54.000 -0.857 0.000 0.979 159 D CB -0.200 40.280 40.800 -0.533 0.000 1.059 159 D HN 0.576 nan 8.370 nan 0.000 0.515 160 W N 2.724 123.905 121.300 -0.199 0.000 2.576 160 W HA -0.009 4.617 4.660 -0.057 0.000 0.270 160 W C 1.011 177.447 176.519 -0.139 0.000 1.255 160 W CA -0.062 57.207 57.345 -0.127 0.000 1.314 160 W CB -0.426 28.966 29.460 -0.113 0.000 1.101 160 W HN 0.320 nan 8.180 nan 0.000 0.595 161 Q N -0.504 118.553 119.800 -1.239 0.000 2.083 161 Q HA -0.104 4.202 4.340 -0.056 0.000 0.198 161 Q C 1.825 177.271 176.000 -0.923 0.000 0.969 161 Q CA 1.745 56.713 55.803 -1.392 0.000 0.838 161 Q CB -0.156 27.244 28.738 -2.230 0.000 0.900 161 Q HN 0.311 nan 8.270 nan 0.000 0.436 162 W N -2.378 118.885 121.300 -0.062 0.000 2.725 162 W HA 0.257 4.883 4.660 -0.056 0.000 0.336 162 W C -0.071 176.550 176.519 0.171 0.000 1.012 162 W CA -0.245 57.140 57.345 0.067 0.000 1.566 162 W CB 1.076 30.603 29.460 0.113 0.000 1.068 162 W HN -0.084 nan 8.180 nan 0.000 0.546 163 F N 1.711 121.753 119.950 0.153 0.000 3.355 163 F HA 0.303 4.796 4.527 -0.056 0.000 0.418 163 F C -2.391 173.417 175.800 0.012 0.000 1.094 163 F CA -2.769 55.295 58.000 0.107 0.000 1.327 163 F CB -0.106 38.993 39.000 0.165 0.000 2.583 163 F HN -0.321 nan 8.300 nan 0.000 0.694 164 P HA -0.085 nan 4.420 nan 0.000 0.217 164 P C 1.296 178.631 177.300 0.059 0.000 1.151 164 P CA 1.315 64.489 63.100 0.124 0.000 0.828 164 P CB 0.359 32.136 31.700 0.129 0.000 0.788 165 D N -0.431 120.055 120.400 0.142 0.000 2.378 165 D HA -0.034 4.573 4.640 -0.056 0.000 0.222 165 D C 0.311 176.508 176.300 -0.172 0.000 0.980 165 D CA 0.131 54.160 54.000 0.048 0.000 0.907 165 D CB -0.493 40.415 40.800 0.180 0.000 0.899 165 D HN -0.003 nan 8.370 nan 0.000 0.527 166 A N 0.146 122.689 122.820 -0.462 0.000 2.343 166 A HA 0.595 4.882 4.320 -0.056 0.000 0.305 166 A C 0.790 178.226 177.584 -0.246 0.000 1.308 166 A CA -0.161 51.552 52.037 -0.539 0.000 0.949 166 A CB 0.276 18.721 19.000 -0.925 0.000 1.148 166 A HN 0.229 nan 8.150 nan 0.000 0.545 167 G N 0.934 109.721 108.800 -0.020 0.000 2.537 167 G HA2 0.310 4.236 3.960 -0.056 0.000 0.273 167 G HA3 0.310 4.236 3.960 -0.056 0.000 0.273 167 G C 0.606 175.662 174.900 0.260 0.000 1.189 167 G CA -0.238 44.901 45.100 0.066 0.000 0.881 167 G HN 0.914 nan 8.290 nan 0.000 0.535 168 N N -0.580 118.267 118.700 0.245 0.000 2.449 168 N HA 0.184 4.890 4.740 -0.056 0.000 0.191 168 N C 1.361 176.839 175.510 -0.053 0.000 1.161 168 N CA 0.271 53.486 53.050 0.274 0.000 0.863 168 N CB 0.264 38.861 38.487 0.185 0.000 0.980 168 N HN 0.948 nan 8.380 nan 0.000 0.458 169 G N 0.007 108.545 108.800 -0.437 0.000 2.153 169 G HA2 -0.259 3.667 3.960 -0.056 0.000 0.252 169 G HA3 -0.259 3.667 3.960 -0.056 0.000 0.252 169 G C -0.281 174.152 174.900 -0.779 0.000 0.994 169 G CA 0.377 44.623 45.100 -1.423 0.000 0.698 169 G HN 0.272 nan 8.290 nan 0.000 0.521 170 V N 1.334 121.025 119.914 -0.372 0.000 2.487 170 V HA 0.564 4.650 4.120 -0.056 0.000 0.298 170 V C 0.941 176.938 176.094 -0.161 0.000 1.028 170 V CA -1.046 61.107 62.300 -0.245 0.000 0.860 170 V CB 1.744 33.472 31.823 -0.157 0.000 0.991 170 V HN 0.343 nan 8.190 nan 0.000 0.427 171 L N 3.167 124.306 121.223 -0.140 0.000 2.482 171 L HA 0.139 4.446 4.340 -0.056 0.000 0.273 171 L C 2.104 178.935 176.870 -0.066 0.000 1.228 171 L CA 0.218 55.006 54.840 -0.087 0.000 0.827 171 L CB 0.434 42.448 42.059 -0.074 0.000 1.099 171 L HN 0.911 nan 8.230 nan 0.000 0.494 172 T N -3.227 111.298 114.554 -0.047 0.000 2.778 172 T HA -0.203 4.113 4.350 -0.056 0.000 0.269 172 T C 1.677 176.352 174.700 -0.043 0.000 1.050 172 T CA 1.376 63.452 62.100 -0.040 0.000 1.137 172 T CB -0.533 68.316 68.868 -0.032 0.000 0.860 172 T HN 0.769 nan 8.240 nan 0.000 0.468 173 S N 1.032 116.704 115.700 -0.046 0.000 2.507 173 S HA 0.287 4.723 4.470 -0.056 0.000 0.235 173 S C 2.039 176.607 174.600 -0.053 0.000 0.988 173 S CA 0.534 58.706 58.200 -0.047 0.000 0.944 173 S CB -0.885 62.287 63.200 -0.047 0.000 0.762 173 S HN 1.261 nan 8.310 nan 0.000 0.526 174 G N -0.298 108.466 108.800 -0.061 0.000 2.176 174 G HA2 -0.243 3.683 3.960 -0.056 0.000 0.253 174 G HA3 -0.243 3.683 3.960 -0.056 0.000 0.253 174 G C -0.118 174.734 174.900 -0.082 0.000 0.979 174 G CA 0.112 45.172 45.100 -0.067 0.000 0.641 174 G HN 0.593 nan 8.290 nan 0.000 0.530 175 Q N 0.831 120.579 119.800 -0.086 0.000 2.243 175 Q HA 0.544 4.850 4.340 -0.056 0.000 0.252 175 Q C 0.557 176.480 176.000 -0.128 0.000 0.909 175 Q CA -0.378 55.367 55.803 -0.097 0.000 0.922 175 Q CB 0.364 29.052 28.738 -0.084 0.000 1.215 175 Q HN 0.526 nan 8.270 nan 0.000 0.427 176 N N 0.599 119.210 118.700 -0.147 0.000 2.454 176 N HA 0.062 4.769 4.740 -0.056 0.000 0.254 176 N C -0.710 174.668 175.510 -0.221 0.000 1.228 176 N CA -0.357 52.565 53.050 -0.215 0.000 0.900 176 N CB 0.636 39.003 38.487 -0.200 0.000 1.089 176 N HN 0.292 nan 8.380 nan 0.000 0.449 177 V N 1.686 121.405 119.914 -0.325 0.000 2.673 177 V HA 0.073 4.159 4.120 -0.056 0.000 0.303 177 V C 0.876 176.834 176.094 -0.227 0.000 1.046 177 V CA 0.266 62.399 62.300 -0.277 0.000 1.126 177 V CB 0.385 31.978 31.823 -0.383 0.000 0.934 177 V HN 0.847 nan 8.190 nan 0.000 0.487 178 T N 0.426 114.899 114.554 -0.136 0.000 2.887 178 T HA 0.690 5.006 4.350 -0.056 0.000 0.292 178 T C 0.762 175.407 174.700 -0.093 0.000 1.087 178 T CA -0.014 62.027 62.100 -0.098 0.000 1.009 178 T CB 1.812 70.633 68.868 -0.077 0.000 1.203 178 T HN 1.713 nan 8.240 nan 0.000 0.518 179 G N 1.564 110.314 108.800 -0.084 0.000 2.189 179 G HA2 -0.317 3.610 3.960 -0.056 0.000 0.267 179 G HA3 -0.317 3.610 3.960 -0.056 0.000 0.267 179 G C 0.001 174.843 174.900 -0.098 0.000 0.975 179 G CA 0.381 45.442 45.100 -0.065 0.000 0.644 179 G HN 1.475 nan 8.290 nan 0.000 0.537 180 N N -0.030 118.515 118.700 -0.258 0.000 2.395 180 N HA 0.215 4.922 4.740 -0.056 0.000 0.246 180 N C 0.056 175.435 175.510 -0.218 0.000 1.246 180 N CA 0.129 52.923 53.050 -0.427 0.000 0.879 180 N CB 0.412 38.410 38.487 -0.815 0.000 1.098 180 N HN 0.157 nan 8.380 nan 0.000 0.444 181 N N 1.757 120.420 118.700 -0.062 0.000 2.408 181 N HA 0.174 4.880 4.740 -0.056 0.000 0.257 181 N C -1.645 173.725 175.510 -0.233 0.000 1.064 181 N CA -2.291 50.705 53.050 -0.091 0.000 0.952 181 N CB 0.817 39.313 38.487 0.015 0.000 1.093 181 N HN 0.528 nan 8.380 nan 0.000 0.490 182 P HA -0.106 nan 4.420 nan 0.000 0.219 182 P C 0.238 177.297 177.300 -0.401 0.000 1.146 182 P CA 1.264 63.950 63.100 -0.689 0.000 0.808 182 P CB 0.277 31.094 31.700 -1.471 0.000 0.779 183 N N -0.139 118.482 118.700 -0.132 0.000 2.519 183 N HA -0.119 4.587 4.740 -0.056 0.000 0.186 183 N C 1.157 176.676 175.510 0.016 0.000 1.062 183 N CA 0.677 53.759 53.050 0.054 0.000 0.910 183 N CB -0.540 38.006 38.487 0.098 0.000 0.958 183 N HN 0.124 nan 8.380 nan 0.000 0.445 184 D N 0.354 120.734 120.400 -0.033 0.000 2.149 184 D HA -0.101 4.505 4.640 -0.056 0.000 0.198 184 D C 1.251 177.564 176.300 0.022 0.000 0.990 184 D CA 1.222 55.222 54.000 0.000 0.000 0.839 184 D CB -0.012 40.786 40.800 -0.003 0.000 0.948 184 D HN 0.400 nan 8.370 nan 0.000 0.460 185 A N -1.024 121.800 122.820 0.007 0.000 2.600 185 A HA 0.199 4.485 4.320 -0.056 0.000 0.252 185 A C 0.376 178.002 177.584 0.071 0.000 1.200 185 A CA -0.370 51.699 52.037 0.052 0.000 0.981 185 A CB 0.577 19.614 19.000 0.062 0.000 1.207 185 A HN 0.023 nan 8.150 nan 0.000 0.577 186 N N -1.191 117.561 118.700 0.086 0.000 2.774 186 N HA 0.462 5.169 4.740 -0.056 0.000 0.264 186 N C -1.463 174.195 175.510 0.247 0.000 1.415 186 N CA -0.203 52.948 53.050 0.168 0.000 0.815 186 N CB 1.835 40.467 38.487 0.243 0.000 1.514 186 N HN 0.014 nan 8.380 nan 0.000 0.523 187 T N 0.471 115.151 114.554 0.210 0.000 2.912 187 T HA 0.362 4.678 4.350 -0.056 0.000 0.299 187 T C -1.281 173.282 174.700 -0.227 0.000 1.052 187 T CA -0.678 61.447 62.100 0.041 0.000 0.996 187 T CB 0.964 69.778 68.868 -0.091 0.000 1.070 187 T HN 0.286 nan 8.240 nan 0.000 0.465 188 L N 6.240 127.100 121.223 -0.605 0.000 2.265 188 L HA 0.711 5.017 4.340 -0.056 0.000 0.288 188 L C -0.884 175.616 176.870 -0.618 0.000 1.058 188 L CA -0.214 53.996 54.840 -1.050 0.000 0.809 188 L CB 0.852 42.011 42.059 -1.500 0.000 1.179 188 L HN 0.532 nan 8.230 nan 0.000 0.429 189 V N 4.511 124.096 119.914 -0.549 0.000 3.158 189 V HA 0.548 4.634 4.120 -0.056 0.000 0.315 189 V C -0.656 175.325 176.094 -0.188 0.000 1.148 189 V CA -0.516 61.495 62.300 -0.481 0.000 1.042 189 V CB 2.553 33.873 31.823 -0.837 0.000 1.101 189 V HN 0.967 nan 8.190 nan 0.000 0.448 190 D N -0.682 119.711 120.400 -0.010 0.000 2.781 190 D HA 0.259 4.866 4.640 -0.056 0.000 0.295 190 D C 0.827 177.185 176.300 0.096 0.000 1.143 190 D CA 0.339 54.377 54.000 0.063 0.000 1.076 190 D CB 0.916 41.709 40.800 -0.011 0.000 1.444 190 D HN 0.418 nan 8.370 nan 0.000 0.567 191 S N -1.414 114.140 115.700 -0.244 0.000 2.428 191 S HA -0.116 4.321 4.470 -0.056 0.000 0.230 191 S C 1.609 176.139 174.600 -0.115 0.000 1.014 191 S CA 1.411 59.275 58.200 -0.561 0.000 0.957 191 S CB -1.004 61.585 63.200 -1.019 0.000 0.784 191 S HN 0.539 nan 8.310 nan 0.000 0.499 192 T N 1.650 116.195 114.554 -0.014 0.000 2.821 192 T HA 0.049 4.365 4.350 -0.056 0.000 0.267 192 T C 1.182 175.998 174.700 0.194 0.000 1.046 192 T CA 1.210 63.351 62.100 0.068 0.000 1.139 192 T CB -0.533 68.369 68.868 0.057 0.000 0.871 192 T HN 0.506 nan 8.240 nan 0.000 0.454 193 F N 1.906 121.925 119.950 0.115 0.000 2.171 193 F HA -0.141 4.352 4.527 -0.056 0.000 0.300 193 F C 2.444 178.478 175.800 0.390 0.000 1.090 193 F CA 1.141 59.285 58.000 0.240 0.000 1.293 193 F CB -0.037 39.069 39.000 0.177 0.000 1.013 193 F HN 0.027 nan 8.300 nan 0.000 0.486 194 Q N -0.099 120.002 119.800 0.501 0.000 2.302 194 Q HA -0.147 4.160 4.340 -0.056 0.000 0.202 194 Q C 2.153 178.260 176.000 0.179 0.000 0.936 194 Q CA 0.873 56.934 55.803 0.429 0.000 0.886 194 Q CB -0.662 28.424 28.738 0.579 0.000 0.986 194 Q HN 0.585 nan 8.270 nan 0.000 0.487 195 Q N 0.519 120.389 119.800 0.118 0.000 2.112 195 Q HA -0.167 4.139 4.340 -0.056 0.000 0.206 195 Q C 1.925 177.922 176.000 -0.004 0.000 0.987 195 Q CA 1.720 57.536 55.803 0.022 0.000 0.858 195 Q CB -0.337 28.404 28.738 0.006 0.000 0.905 195 Q HN 0.466 nan 8.270 nan 0.000 0.420 196 G N 0.208 109.039 108.800 0.051 0.000 2.469 196 G HA2 -0.296 3.630 3.960 -0.056 0.000 0.220 196 G HA3 -0.296 3.630 3.960 -0.056 0.000 0.220 196 G C 0.896 175.628 174.900 -0.281 0.000 1.136 196 G CA 0.855 46.006 45.100 0.085 0.000 0.759 196 G HN 0.544 nan 8.290 nan 0.000 0.562 197 W N 1.841 122.506 121.300 -1.059 0.000 2.381 197 W HA 0.152 4.778 4.660 -0.057 0.000 0.301 197 W C 2.640 178.839 176.519 -0.532 0.000 1.205 197 W CA 1.197 57.539 57.345 -1.673 0.000 1.285 197 W CB -0.692 27.776 29.460 -1.653 0.000 1.133 197 W HN 0.280 nan 8.180 nan 0.000 0.521 198 A N 0.141 122.864 122.820 -0.162 0.000 1.902 198 A HA -0.253 4.033 4.320 -0.056 0.000 0.217 198 A C 1.932 179.509 177.584 -0.011 0.000 1.181 198 A CA 1.939 53.931 52.037 -0.075 0.000 0.623 198 A CB -0.867 18.040 19.000 -0.155 0.000 0.818 198 A HN 0.469 nan 8.150 nan 0.000 0.443 199 Q N -1.557 118.232 119.800 -0.017 0.000 2.096 199 Q HA -0.258 4.048 4.340 -0.056 0.000 0.204 199 Q C 2.022 178.062 176.000 0.068 0.000 0.982 199 Q CA 2.013 57.832 55.803 0.026 0.000 0.850 199 Q CB -0.344 28.420 28.738 0.042 0.000 0.901 199 Q HN 0.977 nan 8.270 nan 0.000 0.422 200 H N 0.073 119.130 119.070 -0.021 0.000 2.353 200 H HA -0.093 4.429 4.556 -0.056 0.000 0.300 200 H C 1.802 177.196 175.328 0.110 0.000 1.090 200 H CA 1.478 57.565 56.048 0.065 0.000 1.327 200 H CB -0.057 29.769 29.762 0.107 0.000 1.383 200 H HN 0.131 nan 8.280 nan 0.000 0.508 201 L N -0.326 121.002 121.223 0.176 0.000 2.017 201 L HA -0.160 4.146 4.340 -0.056 0.000 0.208 201 L C 2.603 179.577 176.870 0.172 0.000 1.073 201 L CA 1.037 56.016 54.840 0.231 0.000 0.745 201 L CB -0.370 41.799 42.059 0.185 0.000 0.894 201 L HN 0.230 nan 8.230 nan 0.000 0.432 202 V N -0.756 119.223 119.914 0.107 0.000 2.332 202 V HA -0.298 3.788 4.120 -0.056 0.000 0.248 202 V C 2.535 178.636 176.094 0.012 0.000 1.055 202 V CA 2.123 64.469 62.300 0.077 0.000 1.038 202 V CB -0.449 31.407 31.823 0.056 0.000 0.651 202 V HN 0.425 nan 8.190 nan 0.000 0.450 203 S N -0.843 114.829 115.700 -0.047 0.000 2.383 203 S HA -0.199 4.238 4.470 -0.056 0.000 0.227 203 S C 1.967 176.452 174.600 -0.192 0.000 1.026 203 S CA 1.050 59.193 58.200 -0.096 0.000 0.981 203 S CB -0.271 62.877 63.200 -0.085 0.000 0.818 203 S HN 0.552 nan 8.310 nan 0.000 0.472 204 Q N -0.279 119.314 119.800 -0.345 0.000 2.083 204 Q HA 0.025 4.331 4.340 -0.056 0.000 0.198 204 Q C 1.356 176.974 176.000 -0.637 0.000 0.969 204 Q CA 1.108 56.542 55.803 -0.614 0.000 0.838 204 Q CB -0.249 27.924 28.738 -0.941 0.000 0.900 204 Q HN 0.758 nan 8.270 nan 0.000 0.436 205 W N 0.189 121.455 121.300 -0.057 0.000 3.103 205 W HA 0.406 5.032 4.660 -0.057 0.000 0.325 205 W C 0.693 177.197 176.519 -0.026 0.000 1.170 205 W CA 0.314 57.640 57.345 -0.032 0.000 1.712 205 W CB 0.674 30.117 29.460 -0.027 0.000 1.068 205 W HN 0.190 nan 8.180 nan 0.000 0.592 206 G N 0.991 109.868 108.800 0.130 0.000 2.795 206 G HA2 -0.144 3.783 3.960 -0.056 0.000 0.664 206 G HA3 -0.144 3.783 3.960 -0.056 0.000 0.664 206 G C 0.140 175.098 174.900 0.097 0.000 1.381 206 G CA -0.635 44.519 45.100 0.090 0.000 0.853 206 G HN 0.148 nan 8.290 nan 0.000 0.545 207 T N -1.285 113.304 114.554 0.059 0.000 2.766 207 T HA 0.667 4.984 4.350 -0.056 0.000 0.295 207 T C 2.011 176.734 174.700 0.038 0.000 1.024 207 T CA 0.840 62.970 62.100 0.049 0.000 1.018 207 T CB 1.202 70.085 68.868 0.025 0.000 1.002 207 T HN 2.284 nan 8.240 nan 0.000 0.532 208 A N 1.334 124.167 122.820 0.023 0.000 1.873 208 A HA 0.026 4.312 4.320 -0.056 0.000 0.218 208 A C 2.722 180.292 177.584 -0.023 0.000 1.193 208 A CA 2.393 54.418 52.037 -0.021 0.000 0.629 208 A CB -1.699 17.273 19.000 -0.047 0.000 0.826 208 A HN 1.376 nan 8.150 nan 0.000 0.447 209 A N -1.039 121.773 122.820 -0.014 0.000 2.024 209 A HA 0.125 4.411 4.320 -0.056 0.000 0.220 209 A C 2.022 179.605 177.584 -0.001 0.000 1.164 209 A CA 1.785 53.816 52.037 -0.011 0.000 0.643 209 A CB -0.973 18.023 19.000 -0.007 0.000 0.806 209 A HN 0.997 nan 8.150 nan 0.000 0.451 210 G N -2.366 106.439 108.800 0.009 0.000 3.523 210 G HA2 0.423 4.350 3.960 -0.056 0.000 0.270 210 G HA3 0.423 4.350 3.960 -0.056 0.000 0.270 210 G C 0.979 175.897 174.900 0.030 0.000 1.134 210 G CA 0.383 45.494 45.100 0.019 0.000 0.825 210 G HN 1.551 nan 8.290 nan 0.000 0.534 211 G N -1.222 107.590 108.800 0.019 0.000 2.157 211 G HA2 -0.073 3.853 3.960 -0.056 0.000 0.248 211 G HA3 -0.073 3.853 3.960 -0.056 0.000 0.248 211 G C 0.897 175.821 174.900 0.040 0.000 0.979 211 G CA 0.228 45.342 45.100 0.025 0.000 0.650 211 G HN 0.982 nan 8.290 nan 0.000 0.529 212 G N -0.567 108.264 108.800 0.051 0.000 2.485 212 G HA2 0.556 4.482 3.960 -0.056 0.000 0.260 212 G HA3 0.556 4.482 3.960 -0.056 0.000 0.260 212 G C 0.309 175.173 174.900 -0.061 0.000 1.459 212 G CA -0.082 45.061 45.100 0.071 0.000 1.060 212 G HN 1.084 nan 8.290 nan 0.000 0.546 213 L N 0.126 121.292 121.223 -0.096 0.000 2.418 213 L HA 0.359 4.665 4.340 -0.056 0.000 0.274 213 L C 1.747 178.497 176.870 -0.201 0.000 1.135 213 L CA 0.189 54.890 54.840 -0.232 0.000 0.870 213 L CB 0.786 42.635 42.059 -0.349 0.000 1.154 213 L HN 0.630 nan 8.230 nan 0.000 0.462 214 R N 3.441 123.782 120.500 -0.265 0.000 2.189 214 R HA 0.106 4.412 4.340 -0.056 0.000 0.203 214 R C -0.608 175.383 176.300 -0.514 0.000 1.012 214 R CA 0.344 56.198 56.100 -0.410 0.000 1.015 214 R CB 0.239 30.187 30.300 -0.586 0.000 0.938 214 R HN 0.617 nan 8.270 nan 0.000 0.472 215 Y N -0.322 119.902 120.300 -0.127 0.000 2.326 215 Y HA 0.315 4.831 4.550 -0.057 0.000 0.329 215 Y C -1.291 174.463 175.900 -0.243 0.000 0.973 215 Y CA -1.046 57.007 58.100 -0.080 0.000 1.162 215 Y CB 1.281 39.713 38.460 -0.048 0.000 1.147 215 Y HN -0.099 nan 8.280 nan 0.000 0.456 216 Y N 3.859 124.210 120.300 0.085 0.000 2.353 216 Y HA 0.474 4.991 4.550 -0.056 0.000 0.340 216 Y C 0.046 175.981 175.900 0.059 0.000 0.972 216 Y CA -0.672 57.441 58.100 0.022 0.000 1.157 216 Y CB 0.759 39.209 38.460 -0.016 0.000 1.157 216 Y HN 0.445 nan 8.280 nan 0.000 0.495 217 I N 5.007 125.656 120.570 0.133 0.000 2.342 217 I HA 0.130 4.266 4.170 -0.056 0.000 0.291 217 I C -0.393 175.799 176.117 0.126 0.000 1.010 217 I CA -0.327 61.038 61.300 0.110 0.000 1.308 217 I CB 0.763 38.795 38.000 0.053 0.000 1.400 217 I HN 0.429 nan 8.210 nan 0.000 0.488 218 L N 7.129 128.424 121.223 0.121 0.000 2.363 218 L HA 0.188 4.494 4.340 -0.056 0.000 0.286 218 L C 0.671 177.602 176.870 0.102 0.000 1.106 218 L CA 0.237 55.142 54.840 0.109 0.000 0.859 218 L CB -0.377 41.744 42.059 0.104 0.000 1.223 218 L HN 0.801 nan 8.230 nan 0.000 0.446 219 D N 2.482 122.958 120.400 0.128 0.000 3.307 219 D HA -0.303 4.303 4.640 -0.056 0.000 0.197 219 D C -0.257 176.140 176.300 0.163 0.000 1.363 219 D CA 1.354 55.465 54.000 0.185 0.000 1.100 219 D CB 0.020 41.001 40.800 0.301 0.000 0.616 219 D HN 0.677 nan 8.370 nan 0.000 0.719 220 N N 0.331 119.157 118.700 0.210 0.000 2.777 220 N HA 0.194 4.900 4.740 -0.056 0.000 0.260 220 N C -1.597 174.004 175.510 0.152 0.000 1.113 220 N CA 0.370 53.525 53.050 0.175 0.000 0.996 220 N CB 0.854 39.467 38.487 0.210 0.000 1.584 220 N HN 0.444 nan 8.380 nan 0.000 0.573 221 E N 1.578 121.787 120.200 0.014 0.000 2.228 221 E HA -0.187 4.129 4.350 -0.056 0.000 0.213 221 E C -1.729 174.791 176.600 -0.133 0.000 1.282 221 E CA 0.474 56.887 56.400 0.022 0.000 0.707 221 E CB -0.619 29.164 29.700 0.138 0.000 1.150 221 E HN 0.590 nan 8.360 nan 0.000 0.362 222 P HA -0.272 nan 4.420 nan 0.000 0.216 222 P C 1.673 178.465 177.300 -0.847 0.000 1.150 222 P CA 2.018 64.297 63.100 -1.370 0.000 0.837 222 P CB -0.049 30.882 31.700 -1.283 0.000 0.786 223 S N 1.362 116.923 115.700 -0.232 0.000 2.392 223 S HA -0.192 4.244 4.470 -0.056 0.000 0.232 223 S C 1.815 176.506 174.600 0.153 0.000 1.041 223 S CA 1.729 59.947 58.200 0.030 0.000 1.026 223 S CB -1.752 61.585 63.200 0.229 0.000 0.845 223 S HN 0.412 nan 8.310 nan 0.000 0.465 224 I N -4.279 116.297 120.570 0.011 0.000 3.874 224 I HA 0.388 4.524 4.170 -0.056 0.000 0.331 224 I C 1.183 177.196 176.117 -0.173 0.000 1.489 224 I CA -0.796 60.336 61.300 -0.281 0.000 1.187 224 I CB -0.357 37.323 38.000 -0.534 0.000 1.150 224 I HN 0.047 nan 8.210 nan 0.000 0.412 225 W N 2.275 123.569 121.300 -0.010 0.000 2.331 225 W HA -0.198 4.427 4.660 -0.058 0.000 0.291 225 W C 2.252 178.831 176.519 0.101 0.000 1.214 225 W CA 1.221 58.626 57.345 0.100 0.000 1.228 225 W CB -1.136 28.340 29.460 0.026 0.000 1.135 225 W HN 0.575 nan 8.180 nan 0.000 0.537 226 F N -0.533 119.621 119.950 0.341 0.000 2.451 226 F HA -0.062 4.432 4.527 -0.055 0.000 0.299 226 F C 2.196 178.080 175.800 0.139 0.000 1.101 226 F CA 1.506 59.651 58.000 0.242 0.000 1.436 226 F CB -1.073 38.027 39.000 0.167 0.000 1.074 226 F HN -0.171 nan 8.300 nan 0.000 0.553 227 S N -0.007 115.346 115.700 -0.579 0.000 2.694 227 S HA -0.011 4.425 4.470 -0.056 0.000 0.225 227 S C 1.866 176.353 174.600 -0.188 0.000 1.012 227 S CA 0.848 58.806 58.200 -0.403 0.000 0.896 227 S CB -0.859 61.906 63.200 -0.724 0.000 0.838 227 S HN 0.350 nan 8.310 nan 0.000 0.604 228 T N 1.708 116.084 114.554 -0.296 0.000 2.737 228 T HA -0.083 4.233 4.350 -0.056 0.000 0.269 228 T C 0.576 175.004 174.700 -0.453 0.000 1.040 228 T CA 1.469 63.321 62.100 -0.414 0.000 1.142 228 T CB -0.443 68.107 68.868 -0.530 0.000 0.861 228 T HN 0.530 nan 8.240 nan 0.000 0.456 229 H N 0.005 119.192 119.070 0.194 0.000 2.528 229 H HA 0.378 4.900 4.556 -0.057 0.000 0.256 229 H C 1.564 177.050 175.328 0.264 0.000 1.204 229 H CA -0.324 55.879 56.048 0.258 0.000 0.955 229 H CB 0.043 29.879 29.762 0.123 0.000 1.817 229 H HN 0.256 nan 8.280 nan 0.000 0.579 230 R N 1.606 122.312 120.500 0.342 0.000 2.117 230 R HA -0.168 4.138 4.340 -0.056 0.000 0.243 230 R C 1.557 177.894 176.300 0.062 0.000 1.143 230 R CA 2.211 58.429 56.100 0.198 0.000 0.968 230 R CB 0.154 30.532 30.300 0.130 0.000 0.863 230 R HN 0.340 nan 8.270 nan 0.000 0.444 231 D N -0.599 119.772 120.400 -0.048 0.000 2.158 231 D HA -0.160 4.447 4.640 -0.056 0.000 0.197 231 D C 1.644 177.750 176.300 -0.324 0.000 0.995 231 D CA 1.331 55.126 54.000 -0.343 0.000 0.846 231 D CB -0.330 40.124 40.800 -0.577 0.000 0.941 231 D HN 0.266 nan 8.370 nan 0.000 0.456 232 V N -1.409 118.393 119.914 -0.188 0.000 3.572 232 V HA 0.034 4.120 4.120 -0.056 0.000 0.260 232 V C 0.268 176.213 176.094 -0.248 0.000 1.324 232 V CA 0.001 62.057 62.300 -0.408 0.000 1.068 232 V CB 0.105 31.740 31.823 -0.314 0.000 0.837 232 V HN 0.334 nan 8.190 nan 0.000 0.450 233 H N 1.072 120.119 119.070 -0.038 0.000 2.535 233 H HA 0.295 4.816 4.556 -0.059 0.000 0.232 233 H C -1.964 173.477 175.328 0.188 0.000 1.405 233 H CA -1.246 54.861 56.048 0.098 0.000 1.224 233 H CB 1.392 31.243 29.762 0.148 0.000 1.763 233 H HN 0.266 nan 8.280 nan 0.000 0.529 234 P HA -0.124 nan 4.420 nan 0.000 0.221 234 P C 0.738 178.164 177.300 0.210 0.000 1.145 234 P CA 0.611 63.805 63.100 0.156 0.000 0.795 234 P CB 0.703 32.425 31.700 0.035 0.000 0.775 235 V N 0.293 120.332 119.914 0.208 0.000 2.370 235 V HA 0.685 4.771 4.120 -0.056 0.000 0.279 235 V C 0.412 176.760 176.094 0.423 0.000 1.029 235 V CA -0.707 61.720 62.300 0.212 0.000 0.870 235 V CB 0.616 32.518 31.823 0.131 0.000 0.984 235 V HN 0.126 nan 8.190 nan 0.000 0.451 236 G N 8.265 117.212 108.800 0.245 0.000 2.187 236 G HA2 0.199 4.126 3.960 -0.056 0.000 0.239 236 G HA3 0.199 4.126 3.960 -0.056 0.000 0.239 236 G C -2.340 172.798 174.900 0.397 0.000 1.200 236 G CA -0.399 44.902 45.100 0.336 0.000 0.888 236 G HN 0.775 nan 8.290 nan 0.000 0.482 237 P HA 0.112 nan 4.420 nan 0.000 0.271 237 P C 0.823 178.208 177.300 0.140 0.000 1.216 237 P CA -0.116 63.168 63.100 0.307 0.000 0.771 237 P CB 0.758 32.562 31.700 0.174 0.000 0.864 238 T N -0.134 114.478 114.554 0.097 0.000 2.726 238 T HA 0.151 4.467 4.350 -0.056 0.000 0.294 238 T C 1.720 176.349 174.700 -0.119 0.000 1.013 238 T CA -0.534 61.524 62.100 -0.071 0.000 0.996 238 T CB 0.135 68.916 68.868 -0.145 0.000 1.016 238 T HN 0.530 nan 8.240 nan 0.000 0.529 239 M N -0.390 119.037 119.600 -0.288 0.000 2.394 239 M HA 0.000 4.446 4.480 -0.056 0.000 0.264 239 M C 0.984 177.271 176.300 -0.020 0.000 1.073 239 M CA 1.376 56.552 55.300 -0.207 0.000 1.111 239 M CB -0.597 31.682 32.600 -0.536 0.000 1.401 239 M HN 0.459 nan 8.290 nan 0.000 0.448 240 D N 1.705 122.045 120.400 -0.099 0.000 2.097 240 D HA -0.205 4.402 4.640 -0.056 0.000 0.195 240 D C 1.925 178.320 176.300 0.159 0.000 0.989 240 D CA 1.928 56.008 54.000 0.134 0.000 0.827 240 D CB -0.369 40.495 40.800 0.108 0.000 0.966 240 D HN 0.691 nan 8.370 nan 0.000 0.456 241 E N 0.443 120.722 120.200 0.131 0.000 2.118 241 E HA -0.170 4.146 4.350 -0.056 0.000 0.195 241 E C 2.033 178.755 176.600 0.203 0.000 0.992 241 E CA 0.830 57.341 56.400 0.184 0.000 0.804 241 E CB 0.091 29.931 29.700 0.232 0.000 0.741 241 E HN 0.119 nan 8.360 nan 0.000 0.458 242 I N 0.925 121.602 120.570 0.178 0.000 2.406 242 I HA -0.138 3.999 4.170 -0.056 0.000 0.249 242 I C 2.643 178.860 176.117 0.167 0.000 1.122 242 I CA 0.892 62.289 61.300 0.163 0.000 1.431 242 I CB -1.132 36.966 38.000 0.164 0.000 1.087 242 I HN 0.239 nan 8.210 nan 0.000 0.424 243 R N 1.355 121.972 120.500 0.194 0.000 2.083 243 R HA -0.201 4.105 4.340 -0.056 0.000 0.237 243 R C 1.739 178.095 176.300 0.094 0.000 1.137 243 R CA 2.001 58.165 56.100 0.107 0.000 0.951 243 R CB -0.079 30.268 30.300 0.078 0.000 0.851 243 R HN 0.257 nan 8.270 nan 0.000 0.434 244 D N 0.508 120.987 120.400 0.132 0.000 2.144 244 D HA -0.132 4.474 4.640 -0.056 0.000 0.199 244 D C 1.803 178.208 176.300 0.176 0.000 0.984 244 D CA 1.179 55.255 54.000 0.127 0.000 0.834 244 D CB -0.094 40.785 40.800 0.132 0.000 0.955 244 D HN 0.303 nan 8.370 nan 0.000 0.465 245 K N 0.041 120.583 120.400 0.236 0.000 2.063 245 K HA -0.066 4.220 4.320 -0.056 0.000 0.208 245 K C 2.223 179.011 176.600 0.314 0.000 1.048 245 K CA 0.967 57.458 56.287 0.339 0.000 0.928 245 K CB -0.124 32.549 32.500 0.288 0.000 0.713 245 K HN 0.205 nan 8.250 nan 0.000 0.442 246 M N 0.554 120.266 119.600 0.187 0.000 2.200 246 M HA -0.105 4.341 4.480 -0.056 0.000 0.265 246 M C 2.166 178.543 176.300 0.127 0.000 1.066 246 M CA 1.273 56.662 55.300 0.148 0.000 1.127 246 M CB -0.262 32.392 32.600 0.090 0.000 1.379 246 M HN 0.108 nan 8.290 nan 0.000 0.420 247 L N 0.028 121.306 121.223 0.092 0.000 2.017 247 L HA -0.238 4.068 4.340 -0.056 0.000 0.208 247 L C 2.318 179.225 176.870 0.062 0.000 1.073 247 L CA 1.329 56.198 54.840 0.047 0.000 0.745 247 L CB -0.693 41.374 42.059 0.014 0.000 0.894 247 L HN 0.312 nan 8.230 nan 0.000 0.432 248 D N -0.485 119.975 120.400 0.100 0.000 2.077 248 D HA -0.229 4.377 4.640 -0.056 0.000 0.197 248 D C 2.120 178.420 176.300 0.000 0.000 0.983 248 D CA 1.725 55.748 54.000 0.038 0.000 0.841 248 D CB -0.278 40.550 40.800 0.046 0.000 0.992 248 D HN 0.189 nan 8.370 nan 0.000 0.450 249 Y N 0.625 120.962 120.300 0.062 0.000 2.224 249 Y HA 0.018 4.533 4.550 -0.059 0.000 0.289 249 Y C 2.538 178.449 175.900 0.019 0.000 1.146 249 Y CA 1.414 59.550 58.100 0.059 0.000 1.182 249 Y CB -0.824 37.697 38.460 0.101 0.000 0.983 249 Y HN 0.121 nan 8.280 nan 0.000 0.524 250 G N -0.447 108.450 108.800 0.161 0.000 2.433 250 G HA2 -0.239 3.687 3.960 -0.056 0.000 0.216 250 G HA3 -0.239 3.687 3.960 -0.056 0.000 0.216 250 G C 1.973 176.880 174.900 0.013 0.000 1.186 250 G CA 1.099 46.245 45.100 0.076 0.000 0.779 250 G HN 0.472 nan 8.290 nan 0.000 0.543 251 A N 1.124 123.948 122.820 0.007 0.000 1.873 251 A HA -0.117 4.169 4.320 -0.056 0.000 0.218 251 A C 2.398 179.956 177.584 -0.044 0.000 1.193 251 A CA 2.273 54.298 52.037 -0.020 0.000 0.629 251 A CB -0.406 18.582 19.000 -0.020 0.000 0.826 251 A HN 0.264 nan 8.150 nan 0.000 0.447 252 K N -0.424 119.943 120.400 -0.055 0.000 2.074 252 K HA -0.123 4.164 4.320 -0.056 0.000 0.209 252 K C 1.861 178.404 176.600 -0.094 0.000 1.048 252 K CA 1.639 57.882 56.287 -0.072 0.000 0.926 252 K CB -0.642 31.802 32.500 -0.093 0.000 0.713 252 K HN 0.623 nan 8.250 nan 0.000 0.444 253 I N 1.171 121.668 120.570 -0.121 0.000 2.439 253 I HA -0.187 3.949 4.170 -0.056 0.000 0.251 253 I C 2.186 178.165 176.117 -0.230 0.000 1.139 253 I CA 0.927 62.074 61.300 -0.254 0.000 1.438 253 I CB -0.014 37.748 38.000 -0.397 0.000 1.085 253 I HN 0.026 nan 8.210 nan 0.000 0.427 254 K N 0.083 120.400 120.400 -0.139 0.000 2.217 254 K HA -0.021 4.266 4.320 -0.056 0.000 0.202 254 K C 2.057 178.612 176.600 -0.074 0.000 1.051 254 K CA 1.109 57.337 56.287 -0.098 0.000 0.952 254 K CB -0.465 32.003 32.500 -0.054 0.000 0.736 254 K HN 0.263 nan 8.250 nan 0.000 0.453 255 T N 1.439 115.953 114.554 -0.067 0.000 2.746 255 T HA -0.086 4.230 4.350 -0.056 0.000 0.267 255 T C 2.073 176.743 174.700 -0.050 0.000 1.039 255 T CA 1.202 63.273 62.100 -0.049 0.000 1.142 255 T CB -0.082 68.760 68.868 -0.044 0.000 0.866 255 T HN -0.086 nan 8.240 nan 0.000 0.444 256 V N 0.814 120.686 119.914 -0.070 0.000 2.379 256 V HA 0.005 4.092 4.120 -0.056 0.000 0.245 256 V C 0.869 176.928 176.094 -0.060 0.000 1.044 256 V CA 1.153 63.415 62.300 -0.063 0.000 1.036 256 V CB -0.134 31.638 31.823 -0.084 0.000 0.664 256 V HN 0.416 nan 8.190 nan 0.000 0.453 257 D N -1.288 119.058 120.400 -0.090 0.000 2.346 257 D HA 0.271 4.878 4.640 -0.056 0.000 0.255 257 D C -2.296 173.970 176.300 -0.057 0.000 1.276 257 D CA -1.857 52.109 54.000 -0.057 0.000 0.941 257 D CB 1.891 42.675 40.800 -0.028 0.000 1.199 257 D HN 0.070 nan 8.370 nan 0.000 0.537 258 P HA -0.053 nan 4.420 nan 0.000 0.226 258 P C 1.177 178.464 177.300 -0.023 0.000 1.153 258 P CA 0.664 63.746 63.100 -0.030 0.000 0.777 258 P CB 0.285 31.972 31.700 -0.021 0.000 0.794 259 S N -1.646 114.043 115.700 -0.018 0.000 2.501 259 S HA 0.251 4.687 4.470 -0.056 0.000 0.220 259 S C 1.127 175.714 174.600 -0.021 0.000 0.997 259 S CA -0.107 58.082 58.200 -0.018 0.000 0.919 259 S CB -0.762 62.429 63.200 -0.015 0.000 0.778 259 S HN 0.079 nan 8.310 nan 0.000 0.523 260 A N 1.549 124.367 122.820 -0.004 0.000 2.366 260 A HA 0.608 4.895 4.320 -0.056 0.000 0.249 260 A C -0.349 177.248 177.584 0.022 0.000 1.084 260 A CA -0.396 51.659 52.037 0.031 0.000 0.794 260 A CB 0.044 19.157 19.000 0.189 0.000 1.034 260 A HN 0.380 nan 8.150 nan 0.000 0.491 261 L N 1.436 122.675 121.223 0.027 0.000 2.296 261 L HA 0.479 4.785 4.340 -0.056 0.000 0.286 261 L C -0.171 176.816 176.870 0.194 0.000 1.023 261 L CA 0.017 54.901 54.840 0.073 0.000 0.812 261 L CB 0.997 43.072 42.059 0.027 0.000 1.223 261 L HN 0.550 nan 8.230 nan 0.000 0.421 262 I N 3.906 124.571 120.570 0.158 0.000 2.359 262 I HA 0.458 4.594 4.170 -0.056 0.000 0.294 262 I C -0.522 175.693 176.117 0.164 0.000 0.987 262 I CA -0.737 60.667 61.300 0.174 0.000 1.225 262 I CB 1.771 39.840 38.000 0.116 0.000 1.366 262 I HN 0.167 nan 8.210 nan 0.000 0.466 263 V N 5.022 125.035 119.914 0.166 0.000 2.495 263 V HA 0.951 5.038 4.120 -0.056 0.000 0.298 263 V C 0.306 176.460 176.094 0.101 0.000 1.031 263 V CA -0.339 62.032 62.300 0.119 0.000 0.871 263 V CB 1.329 33.205 31.823 0.088 0.000 0.988 263 V HN 1.017 nan 8.190 nan 0.000 0.432 264 G N 4.539 113.393 108.800 0.090 0.000 2.349 264 G HA2 0.470 4.396 3.960 -0.056 0.000 0.294 264 G HA3 0.470 4.396 3.960 -0.056 0.000 0.294 264 G C -3.002 171.961 174.900 0.106 0.000 1.380 264 G CA -0.278 44.865 45.100 0.071 0.000 0.811 264 G HN 0.382 nan 8.290 nan 0.000 0.519 265 P HA 0.204 nan 4.420 nan 0.000 0.261 265 P C -0.129 177.126 177.300 -0.075 0.000 1.268 265 P CA 0.276 63.379 63.100 0.006 0.000 0.833 265 P CB 0.517 32.216 31.700 -0.002 0.000 1.231 266 E N -1.000 119.106 120.200 -0.157 0.000 2.694 266 E HA -0.133 4.183 4.350 -0.056 0.000 0.272 266 E C -0.006 176.299 176.600 -0.492 0.000 1.040 266 E CA 0.773 56.960 56.400 -0.354 0.000 0.809 266 E CB -1.832 27.764 29.700 -0.173 0.000 1.389 266 E HN 0.421 nan 8.360 nan 0.000 0.413 267 E N 0.158 120.206 120.200 -0.254 0.000 2.404 267 E HA -0.021 4.295 4.350 -0.056 0.000 0.261 267 E C 1.528 178.104 176.600 -0.040 0.000 1.074 267 E CA 0.097 56.454 56.400 -0.071 0.000 0.917 267 E CB 0.144 29.884 29.700 0.068 0.000 0.965 267 E HN 0.427 nan 8.360 nan 0.000 0.433 268 W N 2.024 123.345 121.300 0.035 0.000 2.518 268 W HA 0.181 4.805 4.660 -0.059 0.000 0.273 268 W C 0.251 176.873 176.519 0.172 0.000 1.247 268 W CA 0.741 58.141 57.345 0.091 0.000 1.288 268 W CB 0.140 29.627 29.460 0.045 0.000 1.107 268 W HN 0.488 nan 8.180 nan 0.000 0.586 269 G N -1.028 107.264 108.800 -0.846 0.000 2.345 269 G HA2 -0.095 3.832 3.960 -0.056 0.000 0.285 269 G HA3 -0.095 3.832 3.960 -0.056 0.000 0.285 269 G C -0.286 173.514 174.900 -1.835 0.000 1.297 269 G CA -0.248 44.227 45.100 -1.042 0.000 0.875 269 G HN 0.159 nan 8.290 nan 0.000 0.506 270 W N 0.666 121.105 121.300 -1.434 0.000 2.302 270 W HA -0.215 4.414 4.660 -0.050 0.000 0.320 270 W C 2.158 178.237 176.519 -0.733 0.000 1.241 270 W CA 2.657 59.345 57.345 -1.095 0.000 1.264 270 W CB -0.521 28.633 29.460 -0.510 0.000 1.154 270 W HN 0.452 nan 8.180 nan 0.000 0.483 271 S N 0.171 115.643 115.700 -0.379 0.000 2.402 271 S HA -0.099 4.337 4.470 -0.056 0.000 0.229 271 S C 1.833 176.337 174.600 -0.158 0.000 1.021 271 S CA 1.249 59.378 58.200 -0.118 0.000 0.974 271 S CB -0.903 62.497 63.200 0.334 0.000 0.800 271 S HN 0.450 nan 8.310 nan 0.000 0.484 272 G N -0.213 108.320 108.800 -0.445 0.000 2.776 272 G HA2 -0.069 3.857 3.960 -0.056 0.000 0.209 272 G HA3 -0.069 3.857 3.960 -0.056 0.000 0.209 272 G C 0.719 175.722 174.900 0.171 0.000 1.145 272 G CA 0.175 45.222 45.100 -0.088 0.000 0.791 272 G HN 0.474 nan 8.290 nan 0.000 0.530 273 Y N 0.689 120.921 120.300 -0.112 0.000 2.490 273 Y HA 0.106 4.621 4.550 -0.058 0.000 0.285 273 Y C 2.650 178.555 175.900 0.008 0.000 1.117 273 Y CA 0.772 58.873 58.100 0.003 0.000 1.262 273 Y CB -0.319 38.176 38.460 0.059 0.000 1.043 273 Y HN 0.273 nan 8.280 nan 0.000 0.553 274 T N -3.887 110.727 114.554 0.100 0.000 3.016 274 T HA 0.367 4.684 4.350 -0.056 0.000 0.271 274 T C 0.029 174.793 174.700 0.107 0.000 0.968 274 T CA 0.027 62.159 62.100 0.053 0.000 0.891 274 T CB -0.319 68.503 68.868 -0.077 0.000 1.149 274 T HN -0.046 nan 8.240 nan 0.000 0.524 275 L N 2.771 124.077 121.223 0.138 0.000 2.410 275 L HA 0.616 4.923 4.340 -0.056 0.000 0.270 275 L C 0.240 177.008 176.870 -0.170 0.000 0.983 275 L CA -1.136 53.729 54.840 0.042 0.000 0.822 275 L CB 2.431 44.553 42.059 0.104 0.000 1.285 275 L HN 0.279 nan 8.230 nan 0.000 0.409 276 S N 1.079 116.480 115.700 -0.498 0.000 2.596 276 S HA 0.167 4.604 4.470 -0.056 0.000 0.260 276 S C 1.268 175.697 174.600 -0.284 0.000 1.336 276 S CA 0.010 57.665 58.200 -0.908 0.000 0.993 276 S CB 1.275 64.043 63.200 -0.721 0.000 0.923 276 S HN 0.799 nan 8.310 nan 0.000 0.567 277 G N -0.113 108.576 108.800 -0.185 0.000 2.418 277 G HA2 -0.205 3.721 3.960 -0.056 0.000 0.217 277 G HA3 -0.205 3.721 3.960 -0.056 0.000 0.217 277 G C 1.135 176.060 174.900 0.041 0.000 1.158 277 G CA 0.918 46.090 45.100 0.119 0.000 0.771 277 G HN 0.831 nan 8.290 nan 0.000 0.545 278 Y N 1.828 122.072 120.300 -0.093 0.000 2.114 278 Y HA -0.188 4.341 4.550 -0.035 0.000 0.282 278 Y C 2.442 178.270 175.900 -0.120 0.000 1.165 278 Y CA 2.262 60.295 58.100 -0.112 0.000 1.148 278 Y CB -0.115 38.281 38.460 -0.106 0.000 0.972 278 Y HN 0.202 nan 8.280 nan 0.000 0.504 279 D N -0.402 120.045 120.400 0.078 0.000 2.144 279 D HA -0.162 4.445 4.640 -0.056 0.000 0.200 279 D C 2.143 178.502 176.300 0.099 0.000 0.978 279 D CA 1.366 55.398 54.000 0.053 0.000 0.833 279 D CB -0.313 40.510 40.800 0.040 0.000 0.961 279 D HN 0.534 nan 8.370 nan 0.000 0.470 280 Q N 0.177 120.058 119.800 0.136 0.000 2.030 280 Q HA -0.213 4.093 4.340 -0.056 0.000 0.204 280 Q C 2.200 178.212 176.000 0.021 0.000 0.986 280 Q CA 1.402 57.378 55.803 0.287 0.000 0.843 280 Q CB -0.108 28.875 28.738 0.409 0.000 0.904 280 Q HN 0.355 nan 8.270 nan 0.000 0.420 281 Q N -0.221 119.329 119.800 -0.417 0.000 2.020 281 Q HA -0.249 4.057 4.340 -0.056 0.000 0.202 281 Q C 1.936 177.663 176.000 -0.456 0.000 0.982 281 Q CA 1.567 56.869 55.803 -0.835 0.000 0.838 281 Q CB -0.287 27.613 28.738 -1.397 0.000 0.899 281 Q HN 0.430 nan 8.270 nan 0.000 0.423 282 Y N 0.279 120.259 120.300 -0.535 0.000 2.151 282 Y HA -0.227 4.296 4.550 -0.045 0.000 0.284 282 Y C 2.050 177.752 175.900 -0.329 0.000 1.166 282 Y CA 2.067 59.936 58.100 -0.385 0.000 1.163 282 Y CB -0.624 37.566 38.460 -0.450 0.000 0.974 282 Y HN 0.283 nan 8.280 nan 0.000 0.511 283 G N -1.113 107.411 108.800 -0.461 0.000 2.402 283 G HA2 -0.218 3.708 3.960 -0.056 0.000 0.216 283 G HA3 -0.218 3.708 3.960 -0.056 0.000 0.216 283 G C 1.870 176.018 174.900 -1.254 0.000 1.162 283 G CA 0.677 44.951 45.100 -1.376 0.000 0.777 283 G HN 0.582 nan 8.290 nan 0.000 0.539 284 G N 0.259 108.685 108.800 -0.623 0.000 2.443 284 G HA2 -0.025 3.901 3.960 -0.056 0.000 0.219 284 G HA3 -0.025 3.901 3.960 -0.056 0.000 0.219 284 G C 1.493 176.193 174.900 -0.334 0.000 1.131 284 G CA 0.593 45.524 45.100 -0.282 0.000 0.775 284 G HN 0.328 nan 8.290 nan 0.000 0.547 285 L N -0.632 120.334 121.223 -0.430 0.000 2.463 285 L HA 0.328 4.634 4.340 -0.056 0.000 0.219 285 L C 1.135 177.539 176.870 -0.777 0.000 1.088 285 L CA 0.750 55.256 54.840 -0.557 0.000 0.849 285 L CB -0.205 41.475 42.059 -0.633 0.000 1.012 285 L HN 0.294 nan 8.230 nan 0.000 0.468 286 H N -1.583 117.129 119.070 -0.597 0.000 2.916 286 H HA 0.591 5.116 4.556 -0.052 0.000 0.262 286 H C 0.964 176.055 175.328 -0.394 0.000 1.178 286 H CA -0.076 55.657 56.048 -0.525 0.000 1.090 286 H CB 0.289 29.595 29.762 -0.759 0.000 1.657 286 H HN 0.135 nan 8.280 nan 0.000 0.601 287 G N 0.274 108.835 108.800 -0.398 0.000 2.877 287 G HA2 -0.296 3.630 3.960 -0.056 0.000 0.279 287 G HA3 -0.296 3.630 3.960 -0.056 0.000 0.279 287 G C -0.023 174.572 174.900 -0.508 0.000 1.431 287 G CA -0.209 44.647 45.100 -0.407 0.000 0.883 287 G HN 0.491 nan 8.290 nan 0.000 0.547 288 W N 0.486 121.849 121.300 0.104 0.000 3.223 288 W HA 0.386 5.010 4.660 -0.060 0.000 0.389 288 W C 2.318 178.916 176.519 0.133 0.000 1.118 288 W CA 0.396 57.811 57.345 0.116 0.000 1.902 288 W CB 0.333 29.851 29.460 0.097 0.000 1.094 288 W HN 0.847 nan 8.180 nan 0.000 0.666 289 S N -0.423 115.436 115.700 0.264 0.000 2.446 289 S HA 0.045 4.482 4.470 -0.056 0.000 0.225 289 S C 0.234 175.025 174.600 0.319 0.000 1.016 289 S CA 0.260 58.614 58.200 0.257 0.000 0.943 289 S CB -0.167 63.150 63.200 0.195 0.000 0.786 289 S HN 0.157 nan 8.310 nan 0.000 0.508 290 F N 2.340 122.369 119.950 0.132 0.000 2.612 290 F HA 0.567 5.056 4.527 -0.062 0.000 0.332 290 F C -0.911 174.921 175.800 0.053 0.000 1.167 290 F CA -1.184 56.866 58.000 0.083 0.000 0.970 290 F CB 1.594 40.629 39.000 0.059 0.000 1.234 290 F HN -0.064 nan 8.300 nan 0.000 0.453 291 M N 8.579 127.835 119.600 -0.573 0.000 2.152 291 M HA 0.263 4.709 4.480 -0.056 0.000 0.354 291 M C -2.148 173.628 176.300 -0.875 0.000 1.173 291 M CA -1.970 53.025 55.300 -0.509 0.000 1.110 291 M CB 0.722 33.219 32.600 -0.172 0.000 1.366 291 M HN 0.326 nan 8.290 nan 0.000 0.415 292 P HA -0.162 nan 4.420 nan 0.000 0.215 292 P C 1.102 178.129 177.300 -0.455 0.000 1.157 292 P CA 1.357 64.008 63.100 -0.749 0.000 0.868 292 P CB 0.325 31.710 31.700 -0.525 0.000 0.788 293 D N -0.758 119.437 120.400 -0.342 0.000 2.084 293 D HA -0.172 4.434 4.640 -0.056 0.000 0.194 293 D C 2.148 178.340 176.300 -0.180 0.000 0.990 293 D CA 1.093 54.936 54.000 -0.261 0.000 0.826 293 D CB -0.500 40.164 40.800 -0.227 0.000 0.971 293 D HN -0.114 nan 8.370 nan 0.000 0.453 294 R N 0.137 120.516 120.500 -0.202 0.000 2.103 294 R HA -0.232 4.074 4.340 -0.056 0.000 0.242 294 R C 2.058 178.275 176.300 -0.139 0.000 1.142 294 R CA 1.960 57.973 56.100 -0.145 0.000 0.960 294 R CB -0.407 29.819 30.300 -0.123 0.000 0.858 294 R HN 0.143 nan 8.270 nan 0.000 0.439 295 N N 0.223 118.768 118.700 -0.258 0.000 2.188 295 N HA -0.191 4.515 4.740 -0.056 0.000 0.184 295 N C 1.506 176.925 175.510 -0.152 0.000 1.018 295 N CA 1.561 54.493 53.050 -0.198 0.000 0.858 295 N CB -0.242 38.059 38.487 -0.310 0.000 0.989 295 N HN 0.247 nan 8.380 nan 0.000 0.426 296 N N -0.677 117.879 118.700 -0.240 0.000 2.459 296 N HA -0.096 4.610 4.740 -0.056 0.000 0.181 296 N C -0.317 174.859 175.510 -0.556 0.000 1.046 296 N CA 0.942 53.778 53.050 -0.358 0.000 0.904 296 N CB -0.029 38.208 38.487 -0.417 0.000 0.964 296 N HN 0.405 nan 8.380 nan 0.000 0.444 297 H N -1.656 117.325 119.070 -0.148 0.000 2.534 297 H HA 0.376 4.936 4.556 0.006 0.000 0.250 297 H C 0.793 176.196 175.328 0.125 0.000 1.256 297 H CA 0.091 56.080 56.048 -0.099 0.000 1.000 297 H CB 0.305 29.803 29.762 -0.440 0.000 1.801 297 H HN 0.158 nan 8.280 nan 0.000 0.569 298 G N 0.544 109.429 108.800 0.142 0.000 2.296 298 G HA2 -0.248 3.678 3.960 -0.056 0.000 0.282 298 G HA3 -0.248 3.678 3.960 -0.056 0.000 0.282 298 G C 1.252 176.219 174.900 0.113 0.000 1.014 298 G CA 0.544 45.736 45.100 0.152 0.000 0.812 298 G HN 1.133 nan 8.290 nan 0.000 0.508 299 G N -2.974 105.877 108.800 0.085 0.000 2.157 299 G HA2 -0.282 3.644 3.960 -0.056 0.000 0.248 299 G HA3 -0.282 3.644 3.960 -0.056 0.000 0.248 299 G C 0.479 175.397 174.900 0.030 0.000 0.979 299 G CA 0.379 45.492 45.100 0.022 0.000 0.650 299 G HN 1.039 nan 8.290 nan 0.000 0.529 300 W N 1.732 123.008 121.300 -0.040 0.000 2.170 300 W HA 0.459 5.084 4.660 -0.057 0.000 0.342 300 W C 0.579 177.036 176.519 -0.104 0.000 1.294 300 W CA 0.054 57.367 57.345 -0.054 0.000 1.246 300 W CB 0.476 29.938 29.460 0.003 0.000 1.156 300 W HN 0.071 nan 8.180 nan 0.000 0.572 301 D N 1.643 122.127 120.400 0.141 0.000 2.341 301 D HA -0.084 4.522 4.640 -0.056 0.000 0.245 301 D C 0.820 177.170 176.300 0.083 0.000 1.106 301 D CA -0.203 53.824 54.000 0.046 0.000 0.905 301 D CB 0.545 41.291 40.800 -0.090 0.000 1.202 301 D HN 0.392 nan 8.370 nan 0.000 0.426 302 Y N 1.861 122.103 120.300 -0.097 0.000 2.070 302 Y HA -0.208 4.306 4.550 -0.061 0.000 0.280 302 Y C 1.832 177.684 175.900 -0.080 0.000 1.148 302 Y CA 1.746 59.790 58.100 -0.093 0.000 1.125 302 Y CB -0.399 38.020 38.460 -0.068 0.000 0.975 302 Y HN 0.375 nan 8.280 nan 0.000 0.492 303 L N -0.460 120.529 121.223 -0.390 0.000 2.131 303 L HA -0.064 4.242 4.340 -0.056 0.000 0.206 303 L C -0.500 176.010 176.870 -0.600 0.000 1.087 303 L CA 0.816 55.347 54.840 -0.514 0.000 0.767 303 L CB -1.630 40.293 42.059 -0.226 0.000 0.917 303 L HN 0.177 nan 8.230 nan 0.000 0.441 304 P HA -0.203 nan 4.420 nan 0.000 0.217 304 P C 1.213 178.153 177.300 -0.599 0.000 1.150 304 P CA 1.284 63.800 63.100 -0.972 0.000 0.832 304 P CB -0.046 30.893 31.700 -1.269 0.000 0.787 305 W N -0.356 120.607 121.300 -0.561 0.000 2.388 305 W HA -0.077 4.524 4.660 -0.097 0.000 0.294 305 W C 1.893 178.015 176.519 -0.662 0.000 1.212 305 W CA 0.929 57.738 57.345 -0.893 0.000 1.271 305 W CB -0.673 28.344 29.460 -0.737 0.000 1.126 305 W HN -0.199 nan 8.180 nan 0.000 0.535 306 L N 0.335 121.421 121.223 -0.228 0.000 1.994 306 L HA -0.240 4.067 4.340 -0.056 0.000 0.208 306 L C 2.436 179.027 176.870 -0.466 0.000 1.071 306 L CA 1.705 56.355 54.840 -0.316 0.000 0.745 306 L CB -0.881 41.053 42.059 -0.209 0.000 0.892 306 L HN 0.094 nan 8.230 nan 0.000 0.431 307 L N -0.254 120.707 121.223 -0.437 0.000 2.013 307 L HA -0.323 3.983 4.340 -0.056 0.000 0.212 307 L C 2.220 178.855 176.870 -0.392 0.000 1.073 307 L CA 2.006 56.637 54.840 -0.348 0.000 0.753 307 L CB -0.608 41.260 42.059 -0.320 0.000 0.890 307 L HN 0.379 nan 8.230 nan 0.000 0.432 308 D N -1.181 118.943 120.400 -0.461 0.000 2.117 308 D HA -0.194 4.412 4.640 -0.056 0.000 0.198 308 D C 2.291 178.213 176.300 -0.632 0.000 0.982 308 D CA 0.877 54.606 54.000 -0.451 0.000 0.828 308 D CB 0.170 40.683 40.800 -0.478 0.000 0.967 308 D HN 0.179 nan 8.370 nan 0.000 0.464 309 Q N -0.336 118.934 119.800 -0.884 0.000 2.096 309 Q HA -0.134 4.172 4.340 -0.056 0.000 0.204 309 Q C 2.199 177.846 176.000 -0.589 0.000 0.982 309 Q CA 0.738 56.044 55.803 -0.827 0.000 0.850 309 Q CB -0.351 27.713 28.738 -1.123 0.000 0.901 309 Q HN 0.350 nan 8.270 nan 0.000 0.422 310 L N 0.686 121.557 121.223 -0.587 0.000 2.046 310 L HA -0.130 4.177 4.340 -0.056 0.000 0.208 310 L C 2.503 178.830 176.870 -0.905 0.000 1.077 310 L CA 1.529 56.020 54.840 -0.581 0.000 0.747 310 L CB -1.110 40.688 42.059 -0.436 0.000 0.896 310 L HN 0.218 nan 8.230 nan 0.000 0.432 311 R N -0.439 119.354 120.500 -1.178 0.000 2.094 311 R HA -0.235 4.071 4.340 -0.056 0.000 0.239 311 R C 2.244 178.275 176.300 -0.448 0.000 1.137 311 R CA 1.974 57.515 56.100 -0.931 0.000 0.943 311 R CB -0.147 29.850 30.300 -0.506 0.000 0.850 311 R HN 0.482 nan 8.270 nan 0.000 0.433 312 Q N -0.260 119.314 119.800 -0.377 0.000 2.084 312 Q HA -0.180 4.126 4.340 -0.056 0.000 0.202 312 Q C 2.068 177.939 176.000 -0.216 0.000 0.978 312 Q CA 1.541 57.193 55.803 -0.252 0.000 0.844 312 Q CB -0.317 28.269 28.738 -0.254 0.000 0.898 312 Q HN 0.483 nan 8.270 nan 0.000 0.426 313 N N 1.050 119.598 118.700 -0.253 0.000 2.120 313 N HA -0.203 4.503 4.740 -0.056 0.000 0.188 313 N C 1.628 177.057 175.510 -0.134 0.000 1.024 313 N CA 1.226 54.169 53.050 -0.180 0.000 0.852 313 N CB -0.101 38.278 38.487 -0.179 0.000 1.003 313 N HN 0.166 nan 8.380 nan 0.000 0.424 314 N N 1.192 119.796 118.700 -0.161 0.000 2.223 314 N HA -0.141 4.565 4.740 -0.056 0.000 0.185 314 N C 1.769 177.254 175.510 -0.042 0.000 1.016 314 N CA 0.538 53.550 53.050 -0.064 0.000 0.863 314 N CB -0.406 38.085 38.487 0.006 0.000 0.983 314 N HN 0.307 nan 8.380 nan 0.000 0.429 315 L N 0.028 121.207 121.223 -0.073 0.000 2.240 315 L HA 0.106 4.412 4.340 -0.056 0.000 0.211 315 L C 2.176 179.020 176.870 -0.043 0.000 1.106 315 L CA 1.313 56.125 54.840 -0.047 0.000 0.793 315 L CB -0.663 41.359 42.059 -0.060 0.000 0.927 315 L HN 0.199 nan 8.230 nan 0.000 0.446 316 S N -2.288 113.377 115.700 -0.058 0.000 2.486 316 S HA -0.050 4.386 4.470 -0.056 0.000 0.220 316 S C 1.689 176.267 174.600 -0.037 0.000 1.011 316 S CA 0.904 59.075 58.200 -0.048 0.000 0.921 316 S CB -0.303 62.861 63.200 -0.061 0.000 0.785 316 S HN 0.638 nan 8.310 nan 0.000 0.517 317 T N -3.772 110.760 114.554 -0.036 0.000 2.985 317 T HA 0.468 4.784 4.350 -0.056 0.000 0.254 317 T C 1.604 176.295 174.700 -0.016 0.000 1.021 317 T CA 0.818 62.902 62.100 -0.026 0.000 0.957 317 T CB 0.075 68.927 68.868 -0.027 0.000 1.047 317 T HN 1.002 nan 8.240 nan 0.000 0.511 318 G N 1.751 110.543 108.800 -0.013 0.000 2.184 318 G HA2 -0.280 3.646 3.960 -0.056 0.000 0.264 318 G HA3 -0.280 3.646 3.960 -0.056 0.000 0.264 318 G C 0.083 174.986 174.900 0.006 0.000 0.975 318 G CA 0.222 45.321 45.100 -0.002 0.000 0.642 318 G HN 0.820 nan 8.290 nan 0.000 0.536 319 R N 0.180 120.684 120.500 0.006 0.000 2.437 319 R HA 0.533 4.839 4.340 -0.056 0.000 0.310 319 R C 0.262 176.584 176.300 0.038 0.000 0.955 319 R CA -0.925 55.183 56.100 0.014 0.000 0.851 319 R CB 0.675 30.976 30.300 0.002 0.000 1.161 319 R HN 0.238 nan 8.270 nan 0.000 0.446 320 R N 4.829 125.362 120.500 0.054 0.000 2.288 320 R HA 0.060 4.366 4.340 -0.056 0.000 0.330 320 R C 0.236 176.580 176.300 0.072 0.000 1.069 320 R CA -0.368 55.790 56.100 0.096 0.000 0.941 320 R CB 0.574 30.915 30.300 0.069 0.000 0.998 320 R HN 0.527 nan 8.270 nan 0.000 0.452 321 L N 4.676 125.956 121.223 0.094 0.000 2.145 321 L HA 0.139 4.445 4.340 -0.056 0.000 0.201 321 L C 0.637 177.563 176.870 0.094 0.000 1.075 321 L CA 0.982 55.864 54.840 0.071 0.000 0.773 321 L CB -0.752 41.340 42.059 0.055 0.000 0.936 321 L HN 0.570 nan 8.230 nan 0.000 0.451 322 L N -0.436 120.877 121.223 0.150 0.000 2.289 322 L HA 0.270 4.576 4.340 -0.056 0.000 0.285 322 L C 0.705 177.607 176.870 0.053 0.000 1.049 322 L CA 0.387 55.306 54.840 0.132 0.000 0.804 322 L CB 0.753 42.920 42.059 0.181 0.000 1.195 322 L HN 0.132 nan 8.230 nan 0.000 0.428 323 D N 3.308 123.737 120.400 0.049 0.000 2.431 323 D HA 0.127 4.733 4.640 -0.056 0.000 0.227 323 D C -0.373 175.938 176.300 0.018 0.000 1.030 323 D CA 0.682 54.687 54.000 0.008 0.000 0.897 323 D CB 0.992 41.822 40.800 0.049 0.000 1.058 323 D HN 0.297 nan 8.370 nan 0.000 0.500 324 V N 1.921 121.879 119.914 0.073 0.000 2.483 324 V HA 0.261 4.347 4.120 -0.056 0.000 0.297 324 V C -0.772 175.401 176.094 0.132 0.000 1.027 324 V CA -0.944 61.401 62.300 0.075 0.000 0.855 324 V CB 2.212 34.068 31.823 0.055 0.000 0.995 324 V HN 0.020 nan 8.190 nan 0.000 0.424 325 F N 5.388 125.316 119.950 -0.038 0.000 2.421 325 F HA 0.593 5.087 4.527 -0.055 0.000 0.358 325 F C 0.577 176.348 175.800 -0.047 0.000 1.115 325 F CA -0.070 57.913 58.000 -0.029 0.000 1.160 325 F CB 0.781 39.773 39.000 -0.013 0.000 1.123 325 F HN 0.587 nan 8.300 nan 0.000 0.508 326 S N 6.610 122.106 115.700 -0.340 0.000 2.521 326 S HA 0.811 5.247 4.470 -0.056 0.000 0.295 326 S C -0.829 173.486 174.600 -0.474 0.000 1.098 326 S CA -0.504 57.470 58.200 -0.376 0.000 0.999 326 S CB 1.600 64.718 63.200 -0.136 0.000 1.034 326 S HN 0.845 nan 8.310 nan 0.000 0.483 327 V N -0.208 119.469 119.914 -0.396 0.000 3.102 327 V HA 0.732 4.819 4.120 -0.056 0.000 0.312 327 V C -1.325 174.819 176.094 0.084 0.000 1.135 327 V CA -0.989 61.155 62.300 -0.259 0.000 1.022 327 V CB 1.497 33.081 31.823 -0.399 0.000 1.056 327 V HN 1.005 nan 8.190 nan 0.000 0.436 328 H N 0.983 120.097 119.070 0.074 0.000 2.502 328 H HA 0.740 5.263 4.556 -0.054 0.000 0.338 328 H C -1.484 173.968 175.328 0.207 0.000 1.155 328 H CA -0.881 55.219 56.048 0.086 0.000 1.237 328 H CB 1.542 31.365 29.762 0.102 0.000 1.534 328 H HN 0.912 nan 8.280 nan 0.000 0.523 329 Y N 1.786 122.116 120.300 0.050 0.000 2.399 329 Y HA 0.339 4.855 4.550 -0.057 0.000 0.327 329 Y C -2.065 173.724 175.900 -0.184 0.000 1.111 329 Y CA -0.702 57.443 58.100 0.074 0.000 1.047 329 Y CB 0.933 39.510 38.460 0.194 0.000 1.259 329 Y HN 0.534 nan 8.280 nan 0.000 0.434 330 Y N 6.802 126.763 120.300 -0.566 0.000 2.425 330 Y HA 0.514 5.030 4.550 -0.057 0.000 0.344 330 Y C -2.286 173.072 175.900 -0.903 0.000 0.969 330 Y CA -2.529 55.247 58.100 -0.540 0.000 1.052 330 Y CB 1.806 40.002 38.460 -0.441 0.000 1.215 330 Y HN 0.445 nan 8.280 nan 0.000 0.451 331 P HA -0.046 nan 4.420 nan 0.000 0.266 331 P C -0.331 176.802 177.300 -0.277 0.000 1.195 331 P CA 0.090 62.849 63.100 -0.568 0.000 0.768 331 P CB 1.084 32.334 31.700 -0.751 0.000 0.838 332 Q N 1.428 121.117 119.800 -0.185 0.000 2.319 332 Q HA 0.110 4.417 4.340 -0.056 0.000 0.202 332 Q C 1.757 177.779 176.000 0.037 0.000 0.896 332 Q CA 0.460 56.245 55.803 -0.030 0.000 0.942 332 Q CB 0.036 28.720 28.738 -0.090 0.000 1.083 332 Q HN 0.681 nan 8.270 nan 0.000 0.510 333 G N -0.250 108.554 108.800 0.006 0.000 3.233 333 G HA2 0.308 4.234 3.960 -0.056 0.000 0.227 333 G HA3 0.308 4.234 3.960 -0.056 0.000 0.227 333 G C 0.886 175.821 174.900 0.060 0.000 1.175 333 G CA 0.284 45.410 45.100 0.042 0.000 0.781 333 G HN 0.391 nan 8.290 nan 0.000 0.542 334 G N 0.767 109.607 108.800 0.066 0.000 2.159 334 G HA2 -0.276 3.651 3.960 -0.056 0.000 0.227 334 G HA3 -0.276 3.651 3.960 -0.056 0.000 0.227 334 G C 1.086 176.026 174.900 0.067 0.000 0.986 334 G CA 0.547 45.689 45.100 0.070 0.000 0.651 334 G HN 0.554 nan 8.290 nan 0.000 0.523 335 E N -0.041 120.196 120.200 0.061 0.000 2.285 335 E HA 0.051 4.368 4.350 -0.056 0.000 0.194 335 E C 1.084 177.740 176.600 0.094 0.000 0.997 335 E CA -0.057 56.387 56.400 0.073 0.000 0.845 335 E CB -0.234 29.535 29.700 0.114 0.000 0.782 335 E HN 0.727 nan 8.360 nan 0.000 0.491 336 F N 2.081 122.014 119.950 -0.029 0.000 2.512 336 F HA 0.402 4.896 4.527 -0.055 0.000 0.350 336 F C 0.596 176.409 175.800 0.021 0.000 1.212 336 F CA 0.906 58.914 58.000 0.013 0.000 1.099 336 F CB 0.009 39.003 39.000 -0.009 0.000 1.238 336 F HN 0.164 nan 8.300 nan 0.000 0.600 337 G N 4.554 113.097 108.800 -0.429 0.000 2.368 337 G HA2 -0.047 3.879 3.960 -0.056 0.000 0.269 337 G HA3 -0.047 3.879 3.960 -0.056 0.000 0.269 337 G C -0.862 173.933 174.900 -0.176 0.000 1.291 337 G CA -0.694 44.210 45.100 -0.327 0.000 0.903 337 G HN 0.440 nan 8.290 nan 0.000 0.483 338 N N 0.359 118.996 118.700 -0.105 0.000 2.282 338 N HA 0.233 4.939 4.740 -0.056 0.000 0.240 338 N C -0.812 174.667 175.510 -0.052 0.000 1.182 338 N CA -0.299 52.713 53.050 -0.063 0.000 0.874 338 N CB 1.148 39.609 38.487 -0.044 0.000 1.126 338 N HN 0.451 nan 8.380 nan 0.000 0.516 339 D N 1.298 121.671 120.400 -0.046 0.000 2.358 339 D HA 0.017 4.624 4.640 -0.056 0.000 0.258 339 D C 0.417 176.673 176.300 -0.072 0.000 1.223 339 D CA 0.319 54.295 54.000 -0.039 0.000 0.886 339 D CB 0.648 41.440 40.800 -0.015 0.000 1.120 339 D HN 0.260 nan 8.370 nan 0.000 0.482 340 T N -0.178 114.307 114.554 -0.116 0.000 3.296 340 T HA 0.194 4.510 4.350 -0.056 0.000 0.285 340 T C 0.623 175.241 174.700 -0.137 0.000 1.014 340 T CA -0.473 61.486 62.100 -0.234 0.000 0.920 340 T CB -0.531 68.023 68.868 -0.523 0.000 1.143 340 T HN 0.279 nan 8.240 nan 0.000 0.522 341 S N 0.733 116.399 115.700 -0.055 0.000 2.569 341 S HA 0.175 4.612 4.470 -0.056 0.000 0.274 341 S C 1.491 176.090 174.600 -0.003 0.000 1.353 341 S CA -0.182 58.010 58.200 -0.014 0.000 1.023 341 S CB 0.875 64.076 63.200 0.002 0.000 0.876 341 S HN 0.221 nan 8.310 nan 0.000 0.540 342 S N 2.003 117.716 115.700 0.021 0.000 2.368 342 S HA -0.192 4.244 4.470 -0.056 0.000 0.226 342 S C 2.304 176.926 174.600 0.038 0.000 1.044 342 S CA 1.578 59.800 58.200 0.037 0.000 1.062 342 S CB -1.217 62.010 63.200 0.045 0.000 0.931 342 S HN 0.957 nan 8.310 nan 0.000 0.440 343 A N 0.614 123.455 122.820 0.035 0.000 1.902 343 A HA -0.125 4.161 4.320 -0.056 0.000 0.217 343 A C 2.097 179.708 177.584 0.045 0.000 1.181 343 A CA 1.975 54.036 52.037 0.040 0.000 0.623 343 A CB -0.573 18.449 19.000 0.036 0.000 0.818 343 A HN 0.481 nan 8.150 nan 0.000 0.443 344 M N -0.092 119.530 119.600 0.036 0.000 2.132 344 M HA -0.140 4.306 4.480 -0.056 0.000 0.263 344 M C 2.109 178.443 176.300 0.056 0.000 1.065 344 M CA 1.721 57.047 55.300 0.044 0.000 1.122 344 M CB -0.710 31.904 32.600 0.024 0.000 1.365 344 M HN 0.532 nan 8.290 nan 0.000 0.411 345 Q N -0.524 119.297 119.800 0.035 0.000 2.077 345 Q HA -0.216 4.090 4.340 -0.056 0.000 0.206 345 Q C 1.903 177.947 176.000 0.073 0.000 0.989 345 Q CA 1.480 57.316 55.803 0.055 0.000 0.853 345 Q CB -0.485 28.284 28.738 0.052 0.000 0.907 345 Q HN 0.361 nan 8.270 nan 0.000 0.418 346 L N 0.663 121.924 121.223 0.064 0.000 2.046 346 L HA -0.181 4.125 4.340 -0.056 0.000 0.208 346 L C 2.385 179.297 176.870 0.071 0.000 1.077 346 L CA 1.721 56.596 54.840 0.057 0.000 0.747 346 L CB -1.065 41.025 42.059 0.052 0.000 0.896 346 L HN 0.231 nan 8.230 nan 0.000 0.432 347 R N -0.329 120.225 120.500 0.090 0.000 2.081 347 R HA -0.142 4.164 4.340 -0.056 0.000 0.235 347 R C 2.394 178.797 176.300 0.172 0.000 1.131 347 R CA 1.210 57.383 56.100 0.122 0.000 0.960 347 R CB -0.046 30.324 30.300 0.117 0.000 0.856 347 R HN 0.260 nan 8.270 nan 0.000 0.436 348 R N 0.166 120.779 120.500 0.189 0.000 2.081 348 R HA -0.067 4.239 4.340 -0.056 0.000 0.235 348 R C 1.977 178.365 176.300 0.147 0.000 1.131 348 R CA 1.550 57.812 56.100 0.271 0.000 0.960 348 R CB -0.358 30.105 30.300 0.271 0.000 0.856 348 R HN 0.326 nan 8.270 nan 0.000 0.436 349 N N 0.588 119.336 118.700 0.081 0.000 2.192 349 N HA -0.169 4.537 4.740 -0.056 0.000 0.188 349 N C 1.587 177.087 175.510 -0.018 0.000 1.013 349 N CA 1.338 54.396 53.050 0.013 0.000 0.863 349 N CB -0.113 38.368 38.487 -0.010 0.000 0.990 349 N HN 0.298 nan 8.380 nan 0.000 0.430 350 R N -0.178 120.326 120.500 0.006 0.000 2.105 350 R HA 0.111 4.418 4.340 -0.056 0.000 0.214 350 R C 2.180 178.383 176.300 -0.161 0.000 1.091 350 R CA 0.981 57.029 56.100 -0.086 0.000 1.007 350 R CB -0.188 30.103 30.300 -0.015 0.000 0.912 350 R HN 0.273 nan 8.270 nan 0.000 0.450 351 S N 0.737 116.493 115.700 0.094 0.000 2.515 351 S HA -0.102 4.335 4.470 -0.056 0.000 0.231 351 S C 1.900 176.689 174.600 0.315 0.000 0.987 351 S CA 1.361 59.728 58.200 0.278 0.000 0.936 351 S CB -0.437 63.038 63.200 0.459 0.000 0.766 351 S HN 0.393 nan 8.310 nan 0.000 0.528 352 T N -0.452 114.138 114.554 0.061 0.000 3.051 352 T HA 0.083 4.399 4.350 -0.056 0.000 0.269 352 T C 1.657 176.306 174.700 -0.085 0.000 1.127 352 T CA 0.462 62.452 62.100 -0.183 0.000 1.107 352 T CB -0.487 68.103 68.868 -0.462 0.000 0.898 352 T HN 0.424 nan 8.240 nan 0.000 0.517 353 R N 1.029 121.359 120.500 -0.282 0.000 2.139 353 R HA -0.025 4.281 4.340 -0.056 0.000 0.243 353 R C 2.698 178.688 176.300 -0.518 0.000 1.145 353 R CA 1.388 57.068 56.100 -0.700 0.000 0.976 353 R CB -0.490 29.047 30.300 -1.270 0.000 0.866 353 R HN 0.354 nan 8.270 nan 0.000 0.449 354 S N 0.657 116.307 115.700 -0.084 0.000 2.465 354 S HA -0.055 4.381 4.470 -0.056 0.000 0.241 354 S C 1.552 176.067 174.600 -0.141 0.000 1.000 354 S CA 0.771 58.973 58.200 0.005 0.000 0.964 354 S CB -0.038 63.249 63.200 0.146 0.000 0.763 354 S HN 0.274 nan 8.310 nan 0.000 0.512 355 L N 0.206 121.377 121.223 -0.087 0.000 2.418 355 L HA 0.082 4.388 4.340 -0.056 0.000 0.218 355 L C 1.964 178.888 176.870 0.090 0.000 1.125 355 L CA 0.463 55.288 54.840 -0.025 0.000 0.835 355 L CB -0.068 42.018 42.059 0.046 0.000 0.953 355 L HN 0.656 nan 8.230 nan 0.000 0.454 356 W N -2.755 118.494 121.300 -0.086 0.000 2.166 356 W HA 0.258 4.885 4.660 -0.056 0.000 0.196 356 W C -0.250 176.245 176.519 -0.040 0.000 0.895 356 W CA -0.219 57.088 57.345 -0.063 0.000 1.069 356 W CB 0.029 29.458 29.460 -0.051 0.000 0.798 356 W HN -0.118 nan 8.180 nan 0.000 0.647 357 D N 4.540 124.479 120.400 -0.767 0.000 2.359 357 D HA 0.258 4.864 4.640 -0.056 0.000 0.230 357 D C -1.330 174.759 176.300 -0.353 0.000 1.118 357 D CA -2.392 51.049 54.000 -0.931 0.000 0.844 357 D CB 2.118 41.930 40.800 -1.646 0.000 1.059 357 D HN -0.224 nan 8.370 nan 0.000 0.493 358 P HA -0.020 nan 4.420 nan 0.000 0.230 358 P C -0.011 177.238 177.300 -0.085 0.000 1.158 358 P CA 0.705 63.752 63.100 -0.089 0.000 0.769 358 P CB 0.345 32.028 31.700 -0.029 0.000 0.807 359 N N -2.290 116.349 118.700 -0.102 0.000 2.205 359 N HA 0.014 4.720 4.740 -0.056 0.000 0.201 359 N C -0.114 175.369 175.510 -0.046 0.000 1.128 359 N CA -0.326 52.685 53.050 -0.064 0.000 0.867 359 N CB -0.207 38.255 38.487 -0.042 0.000 0.996 359 N HN 0.076 nan 8.380 nan 0.000 0.503 360 Y N 2.233 122.389 120.300 -0.240 0.000 2.404 360 Y HA 0.336 4.852 4.550 -0.056 0.000 0.344 360 Y C -0.305 175.475 175.900 -0.200 0.000 0.995 360 Y CA -1.024 56.939 58.100 -0.229 0.000 1.201 360 Y CB 0.173 38.443 38.460 -0.317 0.000 1.151 360 Y HN -0.068 nan 8.280 nan 0.000 0.517 361 I N 6.341 126.549 120.570 -0.604 0.000 2.352 361 I HA 0.047 4.183 4.170 -0.056 0.000 0.290 361 I C 0.077 175.655 176.117 -0.898 0.000 1.036 361 I CA -0.360 60.594 61.300 -0.576 0.000 1.336 361 I CB 0.525 38.318 38.000 -0.346 0.000 1.407 361 I HN 0.623 nan 8.210 nan 0.000 0.497 362 D N 5.840 125.808 120.400 -0.719 0.000 2.455 362 D HA -0.016 4.590 4.640 -0.056 0.000 0.241 362 D C 0.042 176.069 176.300 -0.454 0.000 1.138 362 D CA 0.278 53.903 54.000 -0.624 0.000 0.877 362 D CB 0.743 41.254 40.800 -0.482 0.000 1.187 362 D HN 0.450 nan 8.370 nan 0.000 0.451 363 E N 2.280 122.297 120.200 -0.304 0.000 2.325 363 E HA 0.223 4.540 4.350 -0.056 0.000 0.295 363 E C -0.292 176.232 176.600 -0.128 0.000 1.461 363 E CA -0.278 56.016 56.400 -0.178 0.000 1.698 363 E CB -0.057 29.605 29.700 -0.064 0.000 1.496 363 E HN 0.517 nan 8.360 nan 0.000 0.474 364 T N -3.671 110.768 114.554 -0.190 0.000 2.661 364 T HA 0.061 4.377 4.350 -0.056 0.000 0.305 364 T C 0.648 175.250 174.700 -0.162 0.000 1.441 364 T CA -1.053 60.952 62.100 -0.157 0.000 0.999 364 T CB 0.029 68.718 68.868 -0.299 0.000 1.650 364 T HN 0.369 nan 8.240 nan 0.000 0.489 365 W N 0.412 121.672 121.300 -0.066 0.000 2.341 365 W HA -0.090 4.535 4.660 -0.058 0.000 0.283 365 W C 1.317 177.776 176.519 -0.100 0.000 1.215 365 W CA 0.883 58.192 57.345 -0.060 0.000 1.211 365 W CB -1.374 28.071 29.460 -0.025 0.000 1.131 365 W HN 0.597 nan 8.180 nan 0.000 0.552 366 I N 2.202 122.165 120.570 -1.011 0.000 2.163 366 I HA -0.342 3.794 4.170 -0.056 0.000 0.243 366 I C 1.385 177.171 176.117 -0.553 0.000 1.085 366 I CA 2.189 62.821 61.300 -1.113 0.000 1.347 366 I CB -1.084 36.032 38.000 -1.474 0.000 1.044 366 I HN 0.022 nan 8.210 nan 0.000 0.408 367 N N 1.487 119.913 118.700 -0.456 0.000 2.714 367 N HA -0.217 4.490 4.740 -0.056 0.000 0.252 367 N C -0.762 174.585 175.510 -0.272 0.000 1.014 367 N CA 0.958 53.837 53.050 -0.285 0.000 0.735 367 N CB -0.783 37.623 38.487 -0.135 0.000 0.924 367 N HN 0.537 nan 8.380 nan 0.000 0.540 368 D N -0.592 119.568 120.400 -0.400 0.000 2.665 368 D HA 0.291 4.898 4.640 -0.056 0.000 0.287 368 D C -1.122 174.951 176.300 -0.378 0.000 1.266 368 D CA -0.533 53.288 54.000 -0.297 0.000 0.830 368 D CB 0.763 41.460 40.800 -0.172 0.000 1.356 368 D HN 0.177 nan 8.370 nan 0.000 0.437 369 K N 1.433 121.699 120.400 -0.223 0.000 2.231 369 K HA 0.223 4.510 4.320 -0.056 0.000 0.275 369 K C 1.177 177.673 176.600 -0.174 0.000 1.105 369 K CA -0.315 55.850 56.287 -0.203 0.000 0.931 369 K CB 1.575 34.009 32.500 -0.111 0.000 1.296 369 K HN 0.241 nan 8.250 nan 0.000 0.446 370 V N 3.436 123.171 119.914 -0.298 0.000 2.358 370 V HA -0.233 3.854 4.120 -0.056 0.000 0.246 370 V C 0.735 176.789 176.094 -0.066 0.000 1.047 370 V CA 1.335 63.509 62.300 -0.210 0.000 1.035 370 V CB -0.828 30.782 31.823 -0.354 0.000 0.658 370 V HN 1.027 nan 8.190 nan 0.000 0.452 371 Q N 0.020 119.748 119.800 -0.122 0.000 2.386 371 Q HA -0.274 4.032 4.340 -0.056 0.000 0.371 371 Q C 0.861 176.791 176.000 -0.116 0.000 1.309 371 Q CA 1.147 56.880 55.803 -0.117 0.000 1.175 371 Q CB -1.987 26.695 28.738 -0.094 0.000 1.352 371 Q HN 0.687 nan 8.270 nan 0.000 0.326 372 L N 0.668 121.803 121.223 -0.147 0.000 1.989 372 L HA -0.224 4.082 4.340 -0.056 0.000 0.211 372 L C 2.237 178.997 176.870 -0.184 0.000 1.071 372 L CA 2.231 56.961 54.840 -0.184 0.000 0.749 372 L CB -0.220 41.686 42.059 -0.255 0.000 0.890 372 L HN 0.706 nan 8.230 nan 0.000 0.431 373 I N -0.189 120.312 120.570 -0.114 0.000 2.163 373 I HA -0.205 3.931 4.170 -0.056 0.000 0.240 373 I C -0.383 175.673 176.117 -0.102 0.000 1.081 373 I CA 1.092 62.328 61.300 -0.107 0.000 1.353 373 I CB -1.754 36.215 38.000 -0.051 0.000 1.054 373 I HN 0.213 nan 8.210 nan 0.000 0.407 374 P HA -0.212 nan 4.420 nan 0.000 0.216 374 P C 1.567 178.785 177.300 -0.137 0.000 1.150 374 P CA 1.565 64.624 63.100 -0.069 0.000 0.843 374 P CB -0.192 31.490 31.700 -0.031 0.000 0.787 375 R N -0.004 120.360 120.500 -0.227 0.000 2.073 375 R HA -0.116 4.190 4.340 -0.056 0.000 0.234 375 R C 2.240 178.237 176.300 -0.506 0.000 1.134 375 R CA 1.430 57.249 56.100 -0.468 0.000 0.952 375 R CB -0.982 28.963 30.300 -0.592 0.000 0.850 375 R HN 0.138 nan 8.270 nan 0.000 0.433 376 L N 0.599 121.644 121.223 -0.298 0.000 2.042 376 L HA -0.207 4.099 4.340 -0.056 0.000 0.210 376 L C 2.544 179.470 176.870 0.093 0.000 1.076 376 L CA 1.787 56.606 54.840 -0.034 0.000 0.749 376 L CB -0.398 41.598 42.059 -0.105 0.000 0.893 376 L HN 0.248 nan 8.230 nan 0.000 0.432 377 K N -0.406 119.990 120.400 -0.008 0.000 2.103 377 K HA -0.154 4.132 4.320 -0.056 0.000 0.204 377 K C 1.913 178.534 176.600 0.035 0.000 1.052 377 K CA 1.279 57.572 56.287 0.011 0.000 0.945 377 K CB -0.161 32.317 32.500 -0.036 0.000 0.722 377 K HN 0.156 nan 8.250 nan 0.000 0.443 378 N N 0.342 119.049 118.700 0.012 0.000 2.084 378 N HA -0.185 4.521 4.740 -0.056 0.000 0.190 378 N C 1.373 177.005 175.510 0.205 0.000 1.030 378 N CA 1.340 54.422 53.050 0.054 0.000 0.849 378 N CB -0.095 38.399 38.487 0.012 0.000 1.012 378 N HN 0.189 nan 8.380 nan 0.000 0.423 379 W N 0.529 121.885 121.300 0.093 0.000 2.338 379 W HA -0.020 4.612 4.660 -0.046 0.000 0.304 379 W C 2.397 178.974 176.519 0.097 0.000 1.212 379 W CA 0.378 57.839 57.345 0.194 0.000 1.264 379 W CB -1.165 28.415 29.460 0.200 0.000 1.142 379 W HN -0.055 nan 8.180 nan 0.000 0.512 380 V N 0.123 120.196 119.914 0.265 0.000 2.343 380 V HA -0.274 3.812 4.120 -0.056 0.000 0.247 380 V C 2.530 178.659 176.094 0.059 0.000 1.051 380 V CA 2.386 64.749 62.300 0.105 0.000 1.036 380 V CB -1.043 30.840 31.823 0.100 0.000 0.654 380 V HN 0.257 nan 8.190 nan 0.000 0.451 381 S N -1.338 114.387 115.700 0.041 0.000 2.453 381 S HA -0.151 4.285 4.470 -0.056 0.000 0.231 381 S C 1.821 176.381 174.600 -0.066 0.000 1.005 381 S CA 1.970 60.165 58.200 -0.009 0.000 0.949 381 S CB -0.194 62.999 63.200 -0.012 0.000 0.774 381 S HN 0.675 nan 8.310 nan 0.000 0.510 382 T N -0.202 114.258 114.554 -0.156 0.000 3.039 382 T HA 0.236 4.552 4.350 -0.056 0.000 0.250 382 T C 0.842 175.235 174.700 -0.511 0.000 1.052 382 T CA 0.645 62.490 62.100 -0.426 0.000 1.125 382 T CB -0.172 68.269 68.868 -0.713 0.000 0.908 382 T HN 0.603 nan 8.240 nan 0.000 0.473 383 Y N -1.283 119.051 120.300 0.056 0.000 2.535 383 Y HA 0.403 4.922 4.550 -0.053 0.000 0.264 383 Y C 0.593 176.514 175.900 0.035 0.000 1.087 383 Y CA -0.560 57.550 58.100 0.016 0.000 1.285 383 Y CB 0.943 39.374 38.460 -0.048 0.000 1.200 383 Y HN 0.160 nan 8.280 nan 0.000 0.514 384 Y N 1.946 122.242 120.300 -0.007 0.000 2.583 384 Y HA 0.289 4.809 4.550 -0.050 0.000 0.303 384 Y C -3.072 172.803 175.900 -0.041 0.000 1.108 384 Y CA -2.694 55.375 58.100 -0.052 0.000 1.252 384 Y CB 0.869 39.266 38.460 -0.105 0.000 1.114 384 Y HN -0.119 nan 8.280 nan 0.000 0.594 385 P HA 0.180 nan 4.420 nan 0.000 0.269 385 P C 0.819 178.058 177.300 -0.103 0.000 1.215 385 P CA 1.990 65.086 63.100 -0.007 0.000 0.780 385 P CB 1.063 32.770 31.700 0.011 0.000 0.898 386 G N 0.463 109.197 108.800 -0.110 0.000 2.205 386 G HA2 -0.219 3.707 3.960 -0.056 0.000 0.261 386 G HA3 -0.219 3.707 3.960 -0.056 0.000 0.261 386 G C 0.235 175.012 174.900 -0.205 0.000 0.980 386 G CA 0.300 45.322 45.100 -0.130 0.000 0.632 386 G HN 0.652 nan 8.290 nan 0.000 0.533 387 T N 2.342 116.712 114.554 -0.307 0.000 2.884 387 T HA 0.548 4.864 4.350 -0.056 0.000 0.298 387 T C 1.210 175.850 174.700 -0.100 0.000 0.998 387 T CA -0.167 61.762 62.100 -0.285 0.000 1.124 387 T CB 1.326 69.966 68.868 -0.380 0.000 0.931 387 T HN 0.363 nan 8.240 nan 0.000 0.531 388 L N 1.759 122.953 121.223 -0.048 0.000 2.482 388 L HA 0.434 4.740 4.340 -0.056 0.000 0.242 388 L C 0.985 177.873 176.870 0.030 0.000 1.210 388 L CA -0.499 54.334 54.840 -0.013 0.000 0.819 388 L CB 0.281 42.337 42.059 -0.006 0.000 1.203 388 L HN 0.511 nan 8.230 nan 0.000 0.495 389 T N 0.116 114.663 114.554 -0.012 0.000 2.879 389 T HA 0.701 5.017 4.350 -0.056 0.000 0.290 389 T C -1.089 173.527 174.700 -0.139 0.000 0.993 389 T CA -0.414 61.666 62.100 -0.033 0.000 0.975 389 T CB 1.502 70.353 68.868 -0.027 0.000 0.981 389 T HN 0.694 nan 8.240 nan 0.000 0.439 390 A N 3.863 126.564 122.820 -0.199 0.000 2.475 390 A HA 0.842 5.128 4.320 -0.056 0.000 0.301 390 A C -1.111 176.316 177.584 -0.262 0.000 1.059 390 A CA -0.671 51.224 52.037 -0.236 0.000 0.710 390 A CB 1.131 20.024 19.000 -0.178 0.000 1.288 390 A HN 0.817 nan 8.150 nan 0.000 0.408 391 I N 2.515 122.923 120.570 -0.270 0.000 2.347 391 I HA 0.209 4.345 4.170 -0.056 0.000 0.283 391 I C 1.095 177.216 176.117 0.006 0.000 1.058 391 I CA -0.207 61.011 61.300 -0.137 0.000 1.202 391 I CB 1.539 39.429 38.000 -0.183 0.000 1.386 391 I HN 0.796 nan 8.210 nan 0.000 0.475 392 T N 0.632 115.238 114.554 0.088 0.000 3.144 392 T HA 0.288 4.605 4.350 -0.056 0.000 0.249 392 T C 0.421 175.116 174.700 -0.008 0.000 1.089 392 T CA 0.008 62.157 62.100 0.081 0.000 0.989 392 T CB -0.114 68.823 68.868 0.116 0.000 0.992 392 T HN 0.502 nan 8.240 nan 0.000 0.540 393 E N 0.486 120.646 120.200 -0.066 0.000 2.321 393 E HA 0.503 4.819 4.350 -0.056 0.000 0.281 393 E C -1.804 174.699 176.600 -0.162 0.000 0.910 393 E CA -1.102 55.164 56.400 -0.223 0.000 0.770 393 E CB 2.196 31.471 29.700 -0.708 0.000 1.225 393 E HN 0.533 nan 8.360 nan 0.000 0.417 394 Y N 0.432 120.642 120.300 -0.150 0.000 2.624 394 Y HA 0.730 5.246 4.550 -0.057 0.000 0.334 394 Y C -1.405 174.590 175.900 0.157 0.000 1.155 394 Y CA -1.017 56.979 58.100 -0.173 0.000 1.046 394 Y CB 1.844 40.487 38.460 0.304 0.000 1.316 394 Y HN 0.380 nan 8.280 nan 0.000 0.457 395 N N 1.223 120.164 118.700 0.401 0.000 2.635 395 N HA 0.069 4.775 4.740 -0.056 0.000 0.260 395 N C -1.545 174.410 175.510 0.741 0.000 1.078 395 N CA -0.638 52.797 53.050 0.641 0.000 1.012 395 N CB 1.340 40.316 38.487 0.815 0.000 1.677 395 N HN 1.040 nan 8.380 nan 0.000 0.514 396 W N 2.992 124.550 121.300 0.429 0.000 3.127 396 W HA 0.289 4.915 4.660 -0.057 0.000 0.344 396 W C 0.770 177.439 176.519 0.249 0.000 1.151 396 W CA 0.916 58.466 57.345 0.342 0.000 1.765 396 W CB 0.440 30.052 29.460 0.254 0.000 1.085 396 W HN 0.853 nan 8.180 nan 0.000 0.596 397 G N 0.468 109.480 108.800 0.353 0.000 2.685 397 G HA2 0.056 3.982 3.960 -0.056 0.000 0.387 397 G HA3 0.056 3.982 3.960 -0.056 0.000 0.387 397 G C 0.501 175.477 174.900 0.127 0.000 1.324 397 G CA -0.225 44.951 45.100 0.127 0.000 0.878 397 G HN 0.964 nan 8.290 nan 0.000 0.527 398 A N -1.211 121.635 122.820 0.044 0.000 2.783 398 A HA -0.195 4.091 4.320 -0.056 0.000 0.292 398 A C 1.529 179.187 177.584 0.122 0.000 1.495 398 A CA 2.469 54.545 52.037 0.066 0.000 0.787 398 A CB -1.901 17.131 19.000 0.053 0.000 1.017 398 A HN 1.594 nan 8.150 nan 0.000 0.516 399 E N 0.169 120.426 120.200 0.096 0.000 2.147 399 E HA -0.236 4.080 4.350 -0.056 0.000 0.199 399 E C 1.857 178.526 176.600 0.114 0.000 1.005 399 E CA 1.610 58.076 56.400 0.110 0.000 0.810 399 E CB -0.217 29.534 29.700 0.084 0.000 0.736 399 E HN 1.280 nan 8.360 nan 0.000 0.460 400 S N -0.077 115.687 115.700 0.107 0.000 2.660 400 S HA 0.019 4.455 4.470 -0.056 0.000 0.227 400 S C 0.181 174.864 174.600 0.139 0.000 0.948 400 S CA -0.400 57.860 58.200 0.100 0.000 0.948 400 S CB 0.057 63.297 63.200 0.066 0.000 0.779 400 S HN 0.205 nan 8.310 nan 0.000 0.487 401 H N 0.209 119.310 119.070 0.053 0.000 2.637 401 H HA 0.383 4.905 4.556 -0.056 0.000 0.363 401 H C 0.730 176.095 175.328 0.062 0.000 1.131 401 H CA -0.802 55.277 56.048 0.053 0.000 1.183 401 H CB 1.754 31.547 29.762 0.052 0.000 1.637 401 H HN 0.141 nan 8.280 nan 0.000 0.531 402 I N 3.876 124.330 120.570 -0.195 0.000 2.300 402 I HA -0.307 3.829 4.170 -0.056 0.000 0.252 402 I C 2.092 178.299 176.117 0.149 0.000 1.119 402 I CA 1.608 62.894 61.300 -0.025 0.000 1.384 402 I CB -0.585 37.358 38.000 -0.095 0.000 1.062 402 I HN 0.695 nan 8.210 nan 0.000 0.426 403 N N 0.031 118.964 118.700 0.388 0.000 2.270 403 N HA -0.123 4.583 4.740 -0.056 0.000 0.181 403 N C 1.984 177.620 175.510 0.209 0.000 1.016 403 N CA 1.165 54.388 53.050 0.288 0.000 0.870 403 N CB -0.239 38.418 38.487 0.284 0.000 0.979 403 N HN 0.507 nan 8.380 nan 0.000 0.431 404 G N 0.224 109.163 108.800 0.231 0.000 2.422 404 G HA2 -0.082 3.844 3.960 -0.056 0.000 0.218 404 G HA3 -0.082 3.844 3.960 -0.056 0.000 0.218 404 G C 1.556 176.547 174.900 0.153 0.000 1.140 404 G CA 0.823 46.038 45.100 0.192 0.000 0.775 404 G HN 0.462 nan 8.290 nan 0.000 0.545 405 A N 0.911 123.811 122.820 0.133 0.000 1.898 405 A HA 0.049 4.335 4.320 -0.056 0.000 0.214 405 A C 2.656 180.284 177.584 0.074 0.000 1.183 405 A CA 2.376 54.473 52.037 0.100 0.000 0.622 405 A CB -1.035 18.019 19.000 0.091 0.000 0.824 405 A HN 0.462 nan 8.150 nan 0.000 0.444 406 T N -2.556 112.043 114.554 0.075 0.000 2.788 406 T HA -0.159 4.158 4.350 -0.056 0.000 0.268 406 T C 1.795 176.504 174.700 0.015 0.000 1.044 406 T CA 2.192 64.323 62.100 0.050 0.000 1.139 406 T CB -1.093 67.809 68.868 0.056 0.000 0.867 406 T HN 0.311 nan 8.240 nan 0.000 0.454 407 T N 1.584 116.152 114.554 0.024 0.000 2.777 407 T HA -0.106 4.210 4.350 -0.056 0.000 0.266 407 T C 2.047 176.664 174.700 -0.137 0.000 1.040 407 T CA 1.531 63.598 62.100 -0.055 0.000 1.141 407 T CB -0.456 68.430 68.868 0.029 0.000 0.868 407 T HN 0.444 nan 8.240 nan 0.000 0.444 408 Q N 1.554 121.336 119.800 -0.030 0.000 2.084 408 Q HA 0.021 4.327 4.340 -0.056 0.000 0.202 408 Q C 2.285 178.187 176.000 -0.163 0.000 0.978 408 Q CA 1.932 57.707 55.803 -0.048 0.000 0.844 408 Q CB -0.734 28.041 28.738 0.062 0.000 0.898 408 Q HN 0.495 nan 8.270 nan 0.000 0.426 409 A N 0.039 122.820 122.820 -0.065 0.000 1.930 409 A HA -0.178 4.108 4.320 -0.056 0.000 0.217 409 A C 1.935 179.427 177.584 -0.154 0.000 1.175 409 A CA 1.736 53.779 52.037 0.010 0.000 0.627 409 A CB -0.958 18.118 19.000 0.127 0.000 0.815 409 A HN 0.569 nan 8.150 nan 0.000 0.443 410 D N -0.005 120.300 120.400 -0.159 0.000 2.104 410 D HA -0.142 4.464 4.640 -0.056 0.000 0.194 410 D C 1.718 177.693 176.300 -0.541 0.000 0.994 410 D CA 1.522 55.401 54.000 -0.203 0.000 0.830 410 D CB -0.225 40.496 40.800 -0.131 0.000 0.959 410 D HN 0.490 nan 8.370 nan 0.000 0.452 411 I N -0.030 120.147 120.570 -0.655 0.000 2.179 411 I HA -0.261 3.875 4.170 -0.056 0.000 0.242 411 I C 2.390 177.706 176.117 -1.336 0.000 1.088 411 I CA 0.747 61.438 61.300 -1.015 0.000 1.357 411 I CB -0.266 37.121 38.000 -1.022 0.000 1.051 411 I HN 0.110 nan 8.210 nan 0.000 0.409 412 L N 0.376 120.931 121.223 -1.114 0.000 2.083 412 L HA -0.147 4.160 4.340 -0.056 0.000 0.209 412 L C 2.691 178.891 176.870 -1.117 0.000 1.083 412 L CA 1.536 55.681 54.840 -1.158 0.000 0.752 412 L CB -1.209 40.116 42.059 -1.224 0.000 0.899 412 L HN 0.340 nan 8.230 nan 0.000 0.433 413 G N 0.388 108.445 108.800 -1.238 0.000 2.421 413 G HA2 -0.221 3.705 3.960 -0.056 0.000 0.216 413 G HA3 -0.221 3.705 3.960 -0.056 0.000 0.216 413 G C 1.592 175.664 174.900 -1.381 0.000 1.171 413 G CA 0.707 44.794 45.100 -1.689 0.000 0.775 413 G HN 0.272 nan 8.290 nan 0.000 0.543 414 I N 0.033 119.919 120.570 -1.140 0.000 2.226 414 I HA -0.140 3.996 4.170 -0.056 0.000 0.245 414 I C 2.466 178.435 176.117 -0.245 0.000 1.100 414 I CA 0.738 61.732 61.300 -0.510 0.000 1.374 414 I CB -0.222 37.551 38.000 -0.379 0.000 1.057 414 I HN 0.013 nan 8.210 nan 0.000 0.413 415 F N 1.012 120.687 119.950 -0.460 0.000 2.126 415 F HA -0.135 4.358 4.527 -0.056 0.000 0.299 415 F C 2.526 178.171 175.800 -0.258 0.000 1.096 415 F CA 1.291 59.071 58.000 -0.366 0.000 1.255 415 F CB -1.749 36.970 39.000 -0.470 0.000 0.997 415 F HN 0.055 nan 8.300 nan 0.000 0.479 416 G N -0.731 108.025 108.800 -0.073 0.000 2.394 416 G HA2 -0.220 3.706 3.960 -0.056 0.000 0.214 416 G HA3 -0.220 3.706 3.960 -0.056 0.000 0.214 416 G C 1.944 176.913 174.900 0.114 0.000 1.176 416 G CA 0.505 45.611 45.100 0.009 0.000 0.786 416 G HN 0.188 nan 8.290 nan 0.000 0.533 417 R N 0.424 120.969 120.500 0.075 0.000 2.081 417 R HA -0.070 4.237 4.340 -0.056 0.000 0.235 417 R C 1.990 178.419 176.300 0.215 0.000 1.131 417 R CA 1.411 57.606 56.100 0.157 0.000 0.960 417 R CB -0.156 30.229 30.300 0.142 0.000 0.856 417 R HN 0.208 nan 8.270 nan 0.000 0.436 418 E N -0.864 119.395 120.200 0.098 0.000 2.435 418 E HA 0.026 4.343 4.350 -0.056 0.000 0.195 418 E C 0.861 177.449 176.600 -0.019 0.000 1.029 418 E CA 0.821 57.247 56.400 0.044 0.000 0.865 418 E CB 0.336 30.061 29.700 0.042 0.000 0.833 418 E HN 0.635 nan 8.360 nan 0.000 0.510 419 G N 1.569 110.393 108.800 0.039 0.000 2.142 419 G HA2 -0.264 3.662 3.960 -0.056 0.000 0.225 419 G HA3 -0.264 3.662 3.960 -0.056 0.000 0.225 419 G C 0.116 174.969 174.900 -0.077 0.000 1.015 419 G CA 0.083 45.150 45.100 -0.055 0.000 0.716 419 G HN 0.278 nan 8.290 nan 0.000 0.508 420 L N 0.547 121.708 121.223 -0.103 0.000 2.453 420 L HA 0.200 4.506 4.340 -0.056 0.000 0.272 420 L C 1.250 178.018 176.870 -0.170 0.000 1.182 420 L CA -0.102 54.620 54.840 -0.197 0.000 0.858 420 L CB 0.402 42.229 42.059 -0.387 0.000 1.120 420 L HN 0.203 nan 8.230 nan 0.000 0.474 421 D N 3.928 124.237 120.400 -0.152 0.000 2.162 421 D HA 0.022 4.628 4.640 -0.056 0.000 0.203 421 D C 0.221 176.432 176.300 -0.147 0.000 0.967 421 D CA 1.272 55.206 54.000 -0.110 0.000 0.840 421 D CB 0.369 41.127 40.800 -0.070 0.000 0.972 421 D HN 0.462 nan 8.370 nan 0.000 0.482 422 M N -0.681 118.789 119.600 -0.216 0.000 2.622 422 M HA 0.632 5.078 4.480 -0.056 0.000 0.276 422 M C -1.503 174.605 176.300 -0.321 0.000 1.265 422 M CA -0.906 54.254 55.300 -0.234 0.000 0.850 422 M CB 3.263 35.734 32.600 -0.215 0.000 1.720 422 M HN -0.203 nan 8.290 nan 0.000 0.465 423 A N 1.059 123.731 122.820 -0.247 0.000 2.604 423 A HA 0.966 5.252 4.320 -0.056 0.000 0.295 423 A C -1.922 175.696 177.584 0.056 0.000 1.067 423 A CA -0.568 51.363 52.037 -0.178 0.000 0.683 423 A CB 1.792 20.526 19.000 -0.444 0.000 1.281 423 A HN 1.139 nan 8.150 nan 0.000 0.407 424 A N 1.364 124.285 122.820 0.169 0.000 2.375 424 A HA 0.730 5.016 4.320 -0.056 0.000 0.295 424 A C -0.155 177.507 177.584 0.129 0.000 1.066 424 A CA -0.535 51.605 52.037 0.171 0.000 0.722 424 A CB 0.840 19.906 19.000 0.109 0.000 1.206 424 A HN 0.973 nan 8.150 nan 0.000 0.435 425 R N 2.299 122.786 120.500 -0.022 0.000 2.594 425 R HA 0.188 4.494 4.340 -0.056 0.000 0.272 425 R C -0.930 175.329 176.300 -0.068 0.000 1.074 425 R CA -0.263 55.535 56.100 -0.504 0.000 1.105 425 R CB 0.603 30.682 30.300 -0.367 0.000 1.008 425 R HN 0.796 nan 8.270 nan 0.000 0.472 426 W N 6.448 127.617 121.300 -0.218 0.000 2.299 426 W HA 0.164 4.792 4.660 -0.054 0.000 0.319 426 W C -0.782 175.824 176.519 0.146 0.000 1.008 426 W CA -0.368 57.002 57.345 0.043 0.000 1.384 426 W CB 1.066 30.601 29.460 0.126 0.000 1.220 426 W HN 0.878 nan 8.180 nan 0.000 0.402 427 T N 1.037 115.457 114.554 -0.223 0.000 2.121 427 T HA 0.390 4.706 4.350 -0.056 0.000 0.197 427 T C 0.016 174.673 174.700 -0.071 0.000 0.822 427 T CA -0.054 61.871 62.100 -0.292 0.000 1.195 427 T CB 0.902 69.454 68.868 -0.527 0.000 3.009 427 T HN 0.018 nan 8.240 nan 0.000 0.449 428 T N 3.852 118.388 114.554 -0.030 0.000 2.743 428 T HA 0.555 4.871 4.350 -0.056 0.000 0.292 428 T C -2.537 172.205 174.700 0.071 0.000 0.972 428 T CA -0.899 61.227 62.100 0.043 0.000 0.967 428 T CB 1.021 69.931 68.868 0.070 0.000 0.926 428 T HN 0.463 nan 8.240 nan 0.000 0.459 429 P HA 0.062 nan 4.420 nan 0.000 0.269 429 P C 0.030 177.427 177.300 0.162 0.000 1.209 429 P CA -0.429 62.754 63.100 0.137 0.000 0.776 429 P CB 0.561 32.368 31.700 0.178 0.000 0.876 430 D N 1.416 121.853 120.400 0.061 0.000 2.571 430 D HA -0.070 4.536 4.640 -0.056 0.000 0.231 430 D C 1.170 177.378 176.300 -0.154 0.000 1.133 430 D CA 0.705 54.689 54.000 -0.027 0.000 0.862 430 D CB 0.823 41.603 40.800 -0.034 0.000 1.179 430 D HN 0.420 nan 8.370 nan 0.000 0.474 431 T N 1.499 115.806 114.554 -0.411 0.000 2.946 431 T HA -0.130 4.187 4.350 -0.056 0.000 0.271 431 T C 1.618 175.987 174.700 -0.552 0.000 1.104 431 T CA 1.049 62.535 62.100 -1.024 0.000 1.114 431 T CB -0.038 68.361 68.868 -0.783 0.000 0.867 431 T HN 0.400 nan 8.240 nan 0.000 0.513 432 A N 1.596 124.266 122.820 -0.250 0.000 2.169 432 A HA 0.266 4.552 4.320 -0.056 0.000 0.212 432 A C 1.600 179.155 177.584 -0.048 0.000 1.153 432 A CA 0.682 52.644 52.037 -0.125 0.000 0.756 432 A CB -0.699 18.255 19.000 -0.077 0.000 0.813 432 A HN 0.717 nan 8.150 nan 0.000 0.471 433 T N -3.256 111.289 114.554 -0.015 0.000 2.899 433 T HA 0.408 4.724 4.350 -0.056 0.000 0.284 433 T C -1.539 173.224 174.700 0.104 0.000 1.004 433 T CA -1.507 60.626 62.100 0.055 0.000 1.043 433 T CB 1.478 70.394 68.868 0.082 0.000 1.013 433 T HN 0.031 nan 8.240 nan 0.000 0.518 434 P HA -0.012 nan 4.420 nan 0.000 0.221 434 P C 1.446 178.823 177.300 0.129 0.000 1.150 434 P CA 0.821 63.981 63.100 0.099 0.000 0.800 434 P CB -0.290 31.445 31.700 0.059 0.000 0.787 435 T N -0.739 113.897 114.554 0.137 0.000 2.720 435 T HA -0.213 4.103 4.350 -0.056 0.000 0.268 435 T C 1.621 176.415 174.700 0.157 0.000 1.037 435 T CA 1.255 63.440 62.100 0.141 0.000 1.144 435 T CB -1.229 67.723 68.868 0.141 0.000 0.864 435 T HN 0.059 nan 8.240 nan 0.000 0.444 436 Y N 2.147 122.475 120.300 0.047 0.000 2.102 436 Y HA -0.261 4.255 4.550 -0.056 0.000 0.280 436 Y C 2.261 178.185 175.900 0.040 0.000 1.178 436 Y CA 1.619 59.741 58.100 0.037 0.000 1.146 436 Y CB -0.110 38.364 38.460 0.024 0.000 0.968 436 Y HN 0.115 nan 8.280 nan 0.000 0.504 437 K N -0.434 120.113 120.400 0.245 0.000 2.155 437 K HA -0.062 4.224 4.320 -0.056 0.000 0.203 437 K C 2.325 178.964 176.600 0.064 0.000 1.052 437 K CA 0.706 57.082 56.287 0.149 0.000 0.948 437 K CB -0.297 32.304 32.500 0.169 0.000 0.728 437 K HN 0.396 nan 8.250 nan 0.000 0.448 438 A N 1.857 124.722 122.820 0.074 0.000 1.917 438 A HA -0.183 4.104 4.320 -0.056 0.000 0.219 438 A C 2.114 179.753 177.584 0.091 0.000 1.182 438 A CA 1.430 53.514 52.037 0.079 0.000 0.633 438 A CB -0.610 18.440 19.000 0.083 0.000 0.819 438 A HN 0.184 nan 8.150 nan 0.000 0.448 439 I N -1.035 119.543 120.570 0.014 0.000 2.315 439 I HA -0.199 3.937 4.170 -0.056 0.000 0.248 439 I C 2.478 178.573 176.117 -0.036 0.000 1.117 439 I CA 1.602 62.897 61.300 -0.009 0.000 1.404 439 I CB -0.158 37.785 38.000 -0.096 0.000 1.071 439 I HN 0.314 nan 8.210 nan 0.000 0.419 440 K N 0.568 120.904 120.400 -0.107 0.000 2.217 440 K HA -0.098 4.188 4.320 -0.056 0.000 0.202 440 K C 2.203 178.782 176.600 -0.035 0.000 1.051 440 K CA 0.796 57.013 56.287 -0.116 0.000 0.952 440 K CB 0.158 32.571 32.500 -0.146 0.000 0.736 440 K HN 0.137 nan 8.250 nan 0.000 0.453 441 M N -0.270 119.330 119.600 -0.000 0.000 2.202 441 M HA -0.197 4.249 4.480 -0.056 0.000 0.262 441 M C 1.491 177.712 176.300 -0.131 0.000 1.063 441 M CA 1.707 56.975 55.300 -0.055 0.000 1.097 441 M CB -0.745 31.792 32.600 -0.105 0.000 1.382 441 M HN 0.196 nan 8.290 nan 0.000 0.413 442 Y N -0.607 119.617 120.300 -0.126 0.000 2.365 442 Y HA -0.014 4.503 4.550 -0.056 0.000 0.293 442 Y C 2.320 178.106 175.900 -0.190 0.000 1.119 442 Y CA 0.826 58.821 58.100 -0.175 0.000 1.203 442 Y CB 0.184 38.479 38.460 -0.275 0.000 1.026 442 Y HN 0.108 nan 8.280 nan 0.000 0.549 443 R N -0.997 119.460 120.500 -0.072 0.000 2.394 443 R HA 0.179 4.485 4.340 -0.056 0.000 0.220 443 R C -0.268 175.924 176.300 -0.181 0.000 0.887 443 R CA 0.347 56.338 56.100 -0.182 0.000 1.034 443 R CB 0.225 30.369 30.300 -0.259 0.000 1.179 443 R HN 0.125 nan 8.270 nan 0.000 0.561 444 N N 0.139 118.727 118.700 -0.187 0.000 2.728 444 N HA -0.035 4.671 4.740 -0.056 0.000 0.221 444 N C -0.057 175.266 175.510 -0.311 0.000 1.412 444 N CA -0.066 52.815 53.050 -0.282 0.000 1.003 444 N CB -0.181 38.188 38.487 -0.197 0.000 1.525 444 N HN 0.033 nan 8.380 nan 0.000 0.552 445 Y N -0.968 119.112 120.300 -0.367 0.000 2.519 445 Y HA 0.305 4.821 4.550 -0.056 0.000 0.287 445 Y C 1.029 176.514 175.900 -0.692 0.000 1.128 445 Y CA 0.672 58.487 58.100 -0.475 0.000 1.282 445 Y CB 0.011 38.111 38.460 -0.599 0.000 1.027 445 Y HN 0.082 nan 8.280 nan 0.000 0.551 446 D N -1.136 118.644 120.400 -1.034 0.000 2.433 446 D HA 0.219 4.825 4.640 -0.056 0.000 0.211 446 D C 1.779 177.896 176.300 -0.306 0.000 1.114 446 D CA 0.199 53.734 54.000 -0.775 0.000 0.837 446 D CB 0.077 40.306 40.800 -0.951 0.000 0.984 446 D HN 0.431 nan 8.370 nan 0.000 0.505 447 G N 0.893 109.527 108.800 -0.276 0.000 2.179 447 G HA2 -0.363 3.563 3.960 -0.056 0.000 0.260 447 G HA3 -0.363 3.563 3.960 -0.056 0.000 0.260 447 G C 0.670 175.477 174.900 -0.156 0.000 0.977 447 G CA 0.355 45.369 45.100 -0.143 0.000 0.641 447 G HN 0.480 nan 8.290 nan 0.000 0.533 448 N N 0.648 119.206 118.700 -0.236 0.000 2.238 448 N HA 0.337 5.043 4.740 -0.056 0.000 0.222 448 N C 0.913 176.287 175.510 -0.227 0.000 1.133 448 N CA 0.147 53.080 53.050 -0.195 0.000 0.854 448 N CB 0.156 38.538 38.487 -0.174 0.000 1.041 448 N HN 0.463 nan 8.380 nan 0.000 0.510 449 K N -0.779 119.456 120.400 -0.275 0.000 3.281 449 K HA -0.152 4.134 4.320 -0.056 0.000 0.295 449 K C -0.759 175.658 176.600 -0.305 0.000 1.233 449 K CA 0.265 56.398 56.287 -0.257 0.000 0.866 449 K CB -2.138 30.264 32.500 -0.164 0.000 1.265 449 K HN 0.137 nan 8.250 nan 0.000 0.482 450 S N 0.404 115.815 115.700 -0.483 0.000 2.572 450 S HA 0.492 4.928 4.470 -0.056 0.000 0.279 450 S C 0.352 174.696 174.600 -0.426 0.000 1.341 450 S CA -0.088 57.817 58.200 -0.490 0.000 1.043 450 S CB 1.536 64.301 63.200 -0.725 0.000 0.887 450 S HN 0.462 nan 8.310 nan 0.000 0.516 451 A N 1.467 124.258 122.820 -0.048 0.000 2.569 451 A HA 0.754 5.040 4.320 -0.056 0.000 0.290 451 A C -0.790 176.907 177.584 0.188 0.000 1.136 451 A CA -0.798 51.277 52.037 0.064 0.000 0.710 451 A CB 0.569 19.540 19.000 -0.048 0.000 1.303 451 A HN 0.615 nan 8.150 nan 0.000 0.413 452 F N 1.072 121.016 119.950 -0.009 0.000 2.485 452 F HA 0.471 4.964 4.527 -0.056 0.000 0.327 452 F C 1.224 177.028 175.800 0.007 0.000 1.203 452 F CA 0.937 58.919 58.000 -0.030 0.000 1.295 452 F CB 0.549 39.564 39.000 0.025 0.000 1.191 452 F HN 0.758 nan 8.300 nan 0.000 0.588 453 G N 1.600 110.077 108.800 -0.538 0.000 2.651 453 G HA2 0.177 4.103 3.960 -0.056 0.000 0.260 453 G HA3 0.177 4.103 3.960 -0.056 0.000 0.260 453 G C -0.179 174.624 174.900 -0.161 0.000 1.216 453 G CA 0.081 44.976 45.100 -0.343 0.000 0.913 453 G HN 0.789 nan 8.290 nan 0.000 0.535 454 D N -1.933 118.416 120.400 -0.086 0.000 2.500 454 D HA 0.033 4.639 4.640 -0.056 0.000 0.217 454 D C 0.182 176.466 176.300 -0.027 0.000 1.159 454 D CA 0.094 54.097 54.000 0.004 0.000 0.828 454 D CB 0.379 41.193 40.800 0.022 0.000 1.039 454 D HN 0.175 nan 8.370 nan 0.000 0.512 455 T N 1.006 115.510 114.554 -0.084 0.000 2.874 455 T HA 0.270 4.586 4.350 -0.056 0.000 0.321 455 T C -0.174 174.423 174.700 -0.172 0.000 1.075 455 T CA -0.446 61.589 62.100 -0.109 0.000 0.966 455 T CB 1.522 70.343 68.868 -0.078 0.000 1.001 455 T HN -0.002 nan 8.240 nan 0.000 0.476 456 S N 2.923 118.469 115.700 -0.255 0.000 2.563 456 S HA 0.398 4.834 4.470 -0.056 0.000 0.284 456 S C 0.242 174.710 174.600 -0.220 0.000 1.331 456 S CA -0.410 57.630 58.200 -0.267 0.000 1.047 456 S CB -0.024 62.866 63.200 -0.516 0.000 0.859 456 S HN 0.763 nan 8.310 nan 0.000 0.514 457 V N 1.836 121.680 119.914 -0.116 0.000 3.147 457 V HA 0.653 4.739 4.120 -0.056 0.000 0.306 457 V C -0.165 175.905 176.094 -0.039 0.000 1.209 457 V CA -1.025 61.230 62.300 -0.075 0.000 1.023 457 V CB 1.234 33.010 31.823 -0.078 0.000 1.059 457 V HN 0.755 nan 8.190 nan 0.000 0.435 458 T N 2.650 117.187 114.554 -0.028 0.000 2.888 458 T HA 0.608 4.924 4.350 -0.056 0.000 0.301 458 T C 0.137 174.804 174.700 -0.055 0.000 1.001 458 T CA 0.749 62.830 62.100 -0.032 0.000 1.147 458 T CB 0.716 69.571 68.868 -0.021 0.000 0.931 458 T HN 1.582 nan 8.240 nan 0.000 0.541 459 A N 2.851 125.622 122.820 -0.081 0.000 2.375 459 A HA 0.682 4.968 4.320 -0.056 0.000 0.295 459 A C 0.143 177.627 177.584 -0.167 0.000 1.066 459 A CA -0.844 51.121 52.037 -0.120 0.000 0.722 459 A CB 1.471 20.389 19.000 -0.137 0.000 1.206 459 A HN 0.788 nan 8.150 nan 0.000 0.435 460 T N 0.517 114.987 114.554 -0.139 0.000 2.812 460 T HA 0.760 5.076 4.350 -0.056 0.000 0.282 460 T C -0.382 174.234 174.700 -0.140 0.000 0.990 460 T CA 0.133 62.147 62.100 -0.144 0.000 0.960 460 T CB 1.206 70.019 68.868 -0.091 0.000 0.948 460 T HN 1.798 nan 8.240 nan 0.000 0.438 461 A N 5.460 128.178 122.820 -0.170 0.000 2.350 461 A HA 0.810 5.097 4.320 -0.056 0.000 0.324 461 A C -1.306 176.223 177.584 -0.091 0.000 1.118 461 A CA -1.754 50.200 52.037 -0.137 0.000 0.783 461 A CB 1.109 19.996 19.000 -0.187 0.000 1.236 461 A HN 0.726 nan 8.150 nan 0.000 0.457 462 P HA -0.057 nan 4.420 nan 0.000 0.216 462 P C -0.030 177.258 177.300 -0.020 0.000 1.153 462 P CA 1.198 64.282 63.100 -0.027 0.000 0.848 462 P CB 0.196 31.888 31.700 -0.013 0.000 0.787 463 N N -1.009 117.668 118.700 -0.038 0.000 2.581 463 N HA 0.218 4.925 4.740 -0.056 0.000 0.279 463 N C -2.480 172.984 175.510 -0.077 0.000 1.124 463 N CA -2.145 50.881 53.050 -0.041 0.000 0.833 463 N CB 1.314 39.776 38.487 -0.043 0.000 1.338 463 N HN -0.254 nan 8.380 nan 0.000 0.533 464 P HA 0.031 nan 4.420 nan 0.000 0.226 464 P C 0.233 177.487 177.300 -0.076 0.000 1.153 464 P CA 0.726 63.783 63.100 -0.071 0.000 0.777 464 P CB 0.479 32.180 31.700 0.002 0.000 0.794 465 D N -1.020 119.329 120.400 -0.085 0.000 2.219 465 D HA -0.095 4.512 4.640 -0.056 0.000 0.205 465 D C 1.351 177.528 176.300 -0.205 0.000 0.970 465 D CA 1.124 55.056 54.000 -0.114 0.000 0.851 465 D CB -0.519 40.223 40.800 -0.097 0.000 0.943 465 D HN 0.356 nan 8.370 nan 0.000 0.488 466 N N -0.857 117.668 118.700 -0.291 0.000 2.499 466 N HA 0.068 4.774 4.740 -0.056 0.000 0.182 466 N C 0.066 175.323 175.510 -0.421 0.000 1.034 466 N CA 0.032 52.716 53.050 -0.609 0.000 0.882 466 N CB 1.720 39.665 38.487 -0.903 0.000 1.125 466 N HN -0.080 nan 8.380 nan 0.000 0.436 467 V N 0.911 120.691 119.914 -0.224 0.000 2.711 467 V HA 0.584 4.671 4.120 -0.056 0.000 0.304 467 V C -1.445 174.563 176.094 -0.143 0.000 1.097 467 V CA -0.571 61.656 62.300 -0.121 0.000 0.906 467 V CB 1.651 33.457 31.823 -0.027 0.000 1.015 467 V HN 0.224 nan 8.190 nan 0.000 0.427 468 S N 5.169 120.773 115.700 -0.161 0.000 2.600 468 S HA 1.026 5.463 4.470 -0.056 0.000 0.300 468 S C -0.313 174.045 174.600 -0.404 0.000 1.087 468 S CA -0.242 57.774 58.200 -0.308 0.000 0.965 468 S CB 2.043 65.103 63.200 -0.233 0.000 1.089 468 S HN 2.286 nan 8.310 nan 0.000 0.496 469 A N 0.951 123.314 122.820 -0.762 0.000 2.572 469 A HA 0.854 5.140 4.320 -0.056 0.000 0.295 469 A C -1.724 175.251 177.584 -1.015 0.000 1.072 469 A CA -0.806 50.880 52.037 -0.584 0.000 0.691 469 A CB 0.920 19.735 19.000 -0.309 0.000 1.291 469 A HN 0.764 nan 8.150 nan 0.000 0.404 470 F N 0.065 119.993 119.950 -0.037 0.000 2.581 470 F HA 0.734 5.227 4.527 -0.056 0.000 0.311 470 F C 0.372 176.302 175.800 0.218 0.000 1.113 470 F CA -0.195 57.830 58.000 0.043 0.000 0.935 470 F CB 2.516 41.520 39.000 0.006 0.000 1.232 470 F HN 0.899 nan 8.300 nan 0.000 0.445 471 A N 1.672 124.693 122.820 0.334 0.000 2.479 471 A HA 1.036 5.322 4.320 -0.056 0.000 0.296 471 A C -1.419 176.149 177.584 -0.027 0.000 1.121 471 A CA -0.464 51.664 52.037 0.151 0.000 0.743 471 A CB 1.811 20.788 19.000 -0.038 0.000 1.323 471 A HN 1.428 nan 8.150 nan 0.000 0.415 472 A N -0.195 122.389 122.820 -0.394 0.000 2.608 472 A HA 0.656 4.942 4.320 -0.056 0.000 0.292 472 A C -1.489 175.836 177.584 -0.432 0.000 1.066 472 A CA -0.374 51.391 52.037 -0.453 0.000 0.676 472 A CB 0.891 19.500 19.000 -0.651 0.000 1.277 472 A HN 1.452 nan 8.150 nan 0.000 0.413 473 V N 1.267 121.015 119.914 -0.278 0.000 2.483 473 V HA 0.566 4.652 4.120 -0.056 0.000 0.295 473 V C 0.442 176.446 176.094 -0.150 0.000 1.035 473 V CA -0.581 61.606 62.300 -0.189 0.000 0.896 473 V CB 1.571 33.355 31.823 -0.065 0.000 0.986 473 V HN 0.890 nan 8.190 nan 0.000 0.447 474 R N 2.424 122.856 120.500 -0.114 0.000 2.254 474 R HA 0.347 4.653 4.340 -0.056 0.000 0.318 474 R C 1.048 177.332 176.300 -0.026 0.000 1.031 474 R CA -0.094 55.959 56.100 -0.079 0.000 0.905 474 R CB 1.212 31.469 30.300 -0.072 0.000 1.050 474 R HN 0.829 nan 8.270 nan 0.000 0.456 475 S N 1.032 116.720 115.700 -0.021 0.000 2.355 475 S HA -0.159 4.277 4.470 -0.056 0.000 0.222 475 S C 1.798 176.398 174.600 -0.000 0.000 1.031 475 S CA 1.681 59.878 58.200 -0.006 0.000 0.993 475 S CB -0.062 63.136 63.200 -0.004 0.000 0.859 475 S HN 0.854 nan 8.310 nan 0.000 0.453 476 S N 0.723 116.421 115.700 -0.004 0.000 2.420 476 S HA -0.167 4.269 4.470 -0.056 0.000 0.237 476 S C 1.208 175.812 174.600 0.005 0.000 1.023 476 S CA 1.916 60.115 58.200 -0.002 0.000 0.991 476 S CB -0.262 62.933 63.200 -0.008 0.000 0.792 476 S HN 0.518 nan 8.310 nan 0.000 0.488 477 D N -0.556 119.851 120.400 0.012 0.000 2.434 477 D HA 0.343 4.949 4.640 -0.056 0.000 0.288 477 D C 1.368 177.694 176.300 0.043 0.000 1.083 477 D CA 0.792 54.807 54.000 0.026 0.000 0.903 477 D CB 0.434 41.251 40.800 0.028 0.000 1.476 477 D HN 0.447 nan 8.370 nan 0.000 0.502 478 G N 0.665 109.496 108.800 0.050 0.000 2.184 478 G HA2 -0.237 3.689 3.960 -0.056 0.000 0.264 478 G HA3 -0.237 3.689 3.960 -0.056 0.000 0.264 478 G C 0.528 175.545 174.900 0.195 0.000 0.975 478 G CA 0.414 45.575 45.100 0.101 0.000 0.642 478 G HN 0.642 nan 8.290 nan 0.000 0.536 479 A N -0.283 122.606 122.820 0.116 0.000 2.462 479 A HA 0.604 4.890 4.320 -0.056 0.000 0.243 479 A C 0.390 177.941 177.584 -0.054 0.000 1.076 479 A CA 0.361 52.460 52.037 0.103 0.000 0.773 479 A CB 0.622 19.649 19.000 0.045 0.000 1.010 479 A HN 1.508 nan 8.150 nan 0.000 0.493 480 L N 3.380 124.447 121.223 -0.260 0.000 2.260 480 L HA 0.476 4.782 4.340 -0.056 0.000 0.289 480 L C 0.633 177.293 176.870 -0.351 0.000 1.057 480 L CA 0.415 54.924 54.840 -0.551 0.000 0.811 480 L CB 0.802 42.166 42.059 -1.158 0.000 1.184 480 L HN 0.731 nan 8.230 nan 0.000 0.429 481 T N 2.591 116.918 114.554 -0.378 0.000 2.795 481 T HA 0.712 5.028 4.350 -0.056 0.000 0.282 481 T C -0.401 174.177 174.700 -0.204 0.000 0.980 481 T CA -0.735 61.178 62.100 -0.312 0.000 1.012 481 T CB 1.290 69.901 68.868 -0.429 0.000 0.936 481 T HN 0.331 nan 8.240 nan 0.000 0.457 482 V N 4.302 124.196 119.914 -0.033 0.000 2.483 482 V HA 0.526 4.612 4.120 -0.056 0.000 0.297 482 V C -0.415 175.737 176.094 0.097 0.000 1.027 482 V CA -0.844 61.495 62.300 0.067 0.000 0.855 482 V CB 1.578 33.377 31.823 -0.039 0.000 0.995 482 V HN 1.007 nan 8.190 nan 0.000 0.424 483 M N 6.262 125.957 119.600 0.158 0.000 2.180 483 M HA 0.656 5.102 4.480 -0.056 0.000 0.350 483 M C -1.064 175.239 176.300 0.005 0.000 1.125 483 M CA -0.101 55.181 55.300 -0.029 0.000 1.031 483 M CB 1.447 33.877 32.600 -0.284 0.000 1.623 483 M HN 0.414 nan 8.290 nan 0.000 0.451 484 V N 6.895 126.794 119.914 -0.025 0.000 2.487 484 V HA 0.551 4.637 4.120 -0.056 0.000 0.298 484 V C -0.613 175.477 176.094 -0.007 0.000 1.028 484 V CA -0.620 61.664 62.300 -0.027 0.000 0.860 484 V CB 1.652 33.456 31.823 -0.032 0.000 0.991 484 V HN 0.750 nan 8.190 nan 0.000 0.427 485 I N 4.034 124.604 120.570 -0.000 0.000 2.382 485 I HA 0.394 4.530 4.170 -0.056 0.000 0.286 485 I C -0.186 175.938 176.117 0.011 0.000 1.002 485 I CA -0.352 60.960 61.300 0.019 0.000 1.135 485 I CB 1.617 39.646 38.000 0.049 0.000 1.288 485 I HN 0.503 nan 8.210 nan 0.000 0.448 486 N N 5.888 124.611 118.700 0.039 0.000 2.462 486 N HA 0.220 4.926 4.740 -0.056 0.000 0.242 486 N C 0.354 175.910 175.510 0.077 0.000 1.010 486 N CA -0.092 53.007 53.050 0.082 0.000 0.939 486 N CB 0.890 39.448 38.487 0.119 0.000 1.127 486 N HN 0.442 nan 8.380 nan 0.000 0.509 487 K N 2.301 122.705 120.400 0.007 0.000 2.356 487 K HA 0.079 4.365 4.320 -0.056 0.000 0.195 487 K C -0.162 176.464 176.600 0.044 0.000 1.037 487 K CA 0.048 56.334 56.287 -0.001 0.000 1.014 487 K CB 0.144 32.606 32.500 -0.064 0.000 0.815 487 K HN 0.511 nan 8.250 nan 0.000 0.507 488 Y N 1.485 121.800 120.300 0.026 0.000 2.810 488 Y HA -0.164 4.353 4.550 -0.056 0.000 0.332 488 Y C 1.454 177.375 175.900 0.035 0.000 1.243 488 Y CA -0.015 58.101 58.100 0.028 0.000 1.537 488 Y CB 0.311 38.782 38.460 0.018 0.000 1.265 488 Y HN -0.014 nan 8.280 nan 0.000 0.572 489 L N 2.206 123.563 121.223 0.223 0.000 2.465 489 L HA -0.013 4.293 4.340 -0.056 0.000 0.224 489 L C 0.512 177.449 176.870 0.111 0.000 1.145 489 L CA 0.537 55.465 54.840 0.147 0.000 0.834 489 L CB -0.640 41.494 42.059 0.124 0.000 0.944 489 L HN 0.627 nan 8.230 nan 0.000 0.451 490 S N -1.673 114.086 115.700 0.098 0.000 2.588 490 S HA 0.718 5.155 4.470 -0.056 0.000 0.269 490 S C -0.221 174.359 174.600 -0.033 0.000 1.157 490 S CA -0.287 57.932 58.200 0.032 0.000 0.824 490 S CB 1.932 65.146 63.200 0.023 0.000 1.126 490 S HN 0.316 nan 8.310 nan 0.000 0.464 491 G N 1.500 110.273 108.800 -0.044 0.000 2.728 491 G HA2 -0.090 3.837 3.960 -0.056 0.000 0.686 491 G HA3 -0.090 3.837 3.960 -0.056 0.000 0.686 491 G C -0.961 173.880 174.900 -0.098 0.000 1.337 491 G CA -0.805 44.242 45.100 -0.088 0.000 0.861 491 G HN 0.879 nan 8.290 nan 0.000 0.597 492 N N -0.022 118.628 118.700 -0.084 0.000 2.503 492 N HA 0.555 5.261 4.740 -0.056 0.000 0.267 492 N C 0.179 175.623 175.510 -0.109 0.000 1.214 492 N CA 0.415 53.423 53.050 -0.070 0.000 0.959 492 N CB 1.058 39.516 38.487 -0.048 0.000 1.142 492 N HN 0.611 nan 8.380 nan 0.000 0.455 493 T N 2.762 117.274 114.554 -0.070 0.000 2.833 493 T HA 0.360 4.676 4.350 -0.056 0.000 0.297 493 T C -2.589 172.096 174.700 -0.024 0.000 1.015 493 T CA -1.266 60.794 62.100 -0.066 0.000 0.963 493 T CB 1.800 70.664 68.868 -0.007 0.000 0.955 493 T HN 0.256 nan 8.240 nan 0.000 0.449 494 P HA 0.458 nan 4.420 nan 0.000 0.271 494 P C -1.216 176.082 177.300 -0.004 0.000 1.216 494 P CA -0.364 62.726 63.100 -0.017 0.000 0.771 494 P CB 0.498 32.185 31.700 -0.021 0.000 0.864 495 A N 2.492 125.310 122.820 -0.004 0.000 2.408 495 A HA 0.631 4.917 4.320 -0.056 0.000 0.295 495 A C -0.597 176.982 177.584 -0.008 0.000 1.040 495 A CA -0.382 51.654 52.037 -0.002 0.000 0.707 495 A CB 1.011 20.012 19.000 0.001 0.000 1.235 495 A HN 0.377 nan 8.150 nan 0.000 0.418 496 T N 3.243 117.791 114.554 -0.010 0.000 2.797 496 T HA 0.582 4.898 4.350 -0.056 0.000 0.279 496 T C -0.263 174.426 174.700 -0.018 0.000 0.991 496 T CA -0.120 61.973 62.100 -0.012 0.000 0.979 496 T CB 0.546 69.408 68.868 -0.010 0.000 0.943 496 T HN 0.454 nan 8.240 nan 0.000 0.444 497 I N 3.864 124.423 120.570 -0.019 0.000 2.355 497 I HA 0.360 4.496 4.170 -0.056 0.000 0.288 497 I C -0.410 175.695 176.117 -0.019 0.000 0.999 497 I CA -0.991 60.293 61.300 -0.026 0.000 1.163 497 I CB 1.284 39.265 38.000 -0.032 0.000 1.316 497 I HN 0.442 nan 8.210 nan 0.000 0.454 498 N N 7.893 126.581 118.700 -0.021 0.000 2.457 498 N HA 0.425 5.132 4.740 -0.056 0.000 0.250 498 N C -0.589 174.914 175.510 -0.011 0.000 0.982 498 N CA -0.421 52.623 53.050 -0.011 0.000 0.941 498 N CB 1.950 40.432 38.487 -0.009 0.000 1.120 498 N HN 0.472 nan 8.380 nan 0.000 0.505 499 L N 1.330 122.556 121.223 0.005 0.000 2.319 499 L HA 0.342 4.648 4.340 -0.056 0.000 0.280 499 L C 0.497 177.392 176.870 0.042 0.000 1.099 499 L CA -0.230 54.624 54.840 0.023 0.000 0.828 499 L CB 0.516 42.612 42.059 0.063 0.000 1.150 499 L HN 0.270 nan 8.230 nan 0.000 0.442 500 S N 1.579 117.303 115.700 0.040 0.000 2.593 500 S HA 0.310 4.746 4.470 -0.056 0.000 0.297 500 S C 0.294 174.944 174.600 0.083 0.000 1.112 500 S CA -0.712 57.516 58.200 0.046 0.000 1.043 500 S CB 1.353 64.568 63.200 0.026 0.000 1.054 500 S HN 0.810 nan 8.310 nan 0.000 0.516 501 N N -0.057 118.687 118.700 0.073 0.000 2.708 501 N HA -0.214 4.492 4.740 -0.056 0.000 0.249 501 N C -1.237 174.367 175.510 0.156 0.000 1.097 501 N CA 0.734 53.832 53.050 0.080 0.000 0.710 501 N CB -1.115 37.410 38.487 0.063 0.000 1.032 501 N HN 0.486 nan 8.380 nan 0.000 0.551 502 F N 0.178 120.117 119.950 -0.019 0.000 2.573 502 F HA 0.354 4.847 4.527 -0.056 0.000 0.316 502 F C -0.524 175.265 175.800 -0.017 0.000 1.148 502 F CA -0.550 57.438 58.000 -0.021 0.000 0.940 502 F CB 1.522 40.507 39.000 -0.026 0.000 1.214 502 F HN -0.170 nan 8.300 nan 0.000 0.448 503 T N 5.613 119.820 114.554 -0.579 0.000 2.738 503 T HA 0.726 5.043 4.350 -0.056 0.000 0.298 503 T C -0.120 174.323 174.700 -0.428 0.000 0.962 503 T CA -0.342 61.544 62.100 -0.357 0.000 0.972 503 T CB 0.698 69.416 68.868 -0.250 0.000 0.928 503 T HN 0.706 nan 8.240 nan 0.000 0.474 504 A N 3.699 126.457 122.820 -0.104 0.000 2.337 504 A HA 0.644 4.930 4.320 -0.056 0.000 0.331 504 A C 0.298 177.897 177.584 0.026 0.000 1.137 504 A CA -0.858 51.214 52.037 0.058 0.000 0.807 504 A CB 0.933 20.093 19.000 0.265 0.000 1.250 504 A HN 0.752 nan 8.150 nan 0.000 0.468 505 Q N -0.089 119.739 119.800 0.045 0.000 2.967 505 Q HA 0.258 4.564 4.340 -0.056 0.000 0.201 505 Q C 1.548 177.569 176.000 0.035 0.000 1.148 505 Q CA 0.682 56.504 55.803 0.032 0.000 1.177 505 Q CB 0.256 29.020 28.738 0.043 0.000 1.323 505 Q HN 0.921 nan 8.270 nan 0.000 0.676 506 A N 0.368 123.203 122.820 0.024 0.000 1.968 506 A HA -0.088 4.198 4.320 -0.056 0.000 0.217 506 A C 0.348 177.946 177.584 0.022 0.000 1.169 506 A CA 1.233 53.281 52.037 0.018 0.000 0.638 506 A CB 0.139 19.145 19.000 0.009 0.000 0.812 506 A HN 0.639 nan 8.150 nan 0.000 0.446 507 Q N -1.761 118.056 119.800 0.029 0.000 2.394 507 Q HA 0.661 4.968 4.340 -0.056 0.000 0.273 507 Q C -1.053 174.972 176.000 0.041 0.000 1.089 507 Q CA -0.563 55.255 55.803 0.026 0.000 0.812 507 Q CB 2.236 30.984 28.738 0.017 0.000 1.353 507 Q HN 0.365 nan 8.270 nan 0.000 0.438 508 A N 1.969 124.809 122.820 0.034 0.000 2.330 508 A HA 0.430 4.717 4.320 -0.056 0.000 0.327 508 A C -0.816 176.796 177.584 0.046 0.000 1.155 508 A CA -0.639 51.424 52.037 0.044 0.000 0.803 508 A CB 0.925 19.941 19.000 0.027 0.000 1.208 508 A HN 0.706 nan 8.150 nan 0.000 0.477 509 Q N 0.531 120.384 119.800 0.088 0.000 2.352 509 Q HA 0.439 4.746 4.340 -0.056 0.000 0.260 509 Q C -0.771 175.273 176.000 0.073 0.000 0.976 509 Q CA -0.139 55.726 55.803 0.104 0.000 0.881 509 Q CB 1.346 30.234 28.738 0.250 0.000 1.235 509 Q HN 0.477 nan 8.270 nan 0.000 0.419 510 V N 2.321 122.210 119.914 -0.041 0.000 2.444 510 V HA 0.412 4.498 4.120 -0.056 0.000 0.294 510 V C -1.109 174.897 176.094 -0.146 0.000 1.022 510 V CA -0.844 61.437 62.300 -0.032 0.000 0.850 510 V CB 0.553 32.349 31.823 -0.044 0.000 0.992 510 V HN 0.669 nan 8.190 nan 0.000 0.426 511 W N 2.643 123.931 121.300 -0.020 0.000 2.761 511 W HA 0.809 5.436 4.660 -0.056 0.000 0.340 511 W C -0.171 176.327 176.519 -0.034 0.000 1.072 511 W CA -0.520 56.819 57.345 -0.010 0.000 1.215 511 W CB 1.595 31.011 29.460 -0.073 0.000 1.420 511 W HN 0.473 nan 8.180 nan 0.000 0.519 512 Q N 2.251 122.183 119.800 0.219 0.000 2.340 512 Q HA 0.561 4.868 4.340 -0.056 0.000 0.276 512 Q C -2.001 174.062 176.000 0.106 0.000 1.048 512 Q CA -0.809 55.062 55.803 0.115 0.000 0.832 512 Q CB 2.706 31.485 28.738 0.067 0.000 1.373 512 Q HN 0.663 nan 8.270 nan 0.000 0.409 513 L N 3.300 124.568 121.223 0.074 0.000 2.356 513 L HA 0.692 4.998 4.340 -0.056 0.000 0.277 513 L C -0.511 176.388 176.870 0.048 0.000 0.996 513 L CA -0.113 54.767 54.840 0.067 0.000 0.822 513 L CB 1.930 44.028 42.059 0.064 0.000 1.256 513 L HN 0.971 nan 8.230 nan 0.000 0.413 514 T N 0.157 114.735 114.554 0.040 0.000 2.724 514 T HA 0.471 4.787 4.350 -0.056 0.000 0.274 514 T C 1.035 175.742 174.700 0.012 0.000 0.984 514 T CA 0.071 62.186 62.100 0.026 0.000 1.024 514 T CB 1.413 70.293 68.868 0.020 0.000 1.320 514 T HN 0.512 nan 8.240 nan 0.000 0.555 515 A N -0.042 122.772 122.820 -0.009 0.000 2.131 515 A HA 0.238 4.524 4.320 -0.056 0.000 0.220 515 A C 2.416 179.988 177.584 -0.020 0.000 1.158 515 A CA 1.814 53.828 52.037 -0.039 0.000 0.665 515 A CB -1.580 17.379 19.000 -0.068 0.000 0.795 515 A HN 1.285 nan 8.150 nan 0.000 0.460 516 A N -0.583 122.237 122.820 -0.001 0.000 2.070 516 A HA -0.038 4.248 4.320 -0.056 0.000 0.220 516 A C 1.204 178.797 177.584 0.015 0.000 1.159 516 A CA 1.355 53.396 52.037 0.007 0.000 0.656 516 A CB -0.470 18.538 19.000 0.014 0.000 0.800 516 A HN 0.915 nan 8.150 nan 0.000 0.453 517 N N -1.335 117.379 118.700 0.023 0.000 2.815 517 N HA -0.136 4.570 4.740 -0.056 0.000 0.248 517 N C -0.255 175.284 175.510 0.049 0.000 1.110 517 N CA 1.388 54.458 53.050 0.034 0.000 0.699 517 N CB -1.864 36.635 38.487 0.020 0.000 1.040 517 N HN 0.901 nan 8.380 nan 0.000 0.555 518 T N -1.916 112.674 114.554 0.059 0.000 2.952 518 T HA 0.567 4.883 4.350 -0.056 0.000 0.305 518 T C 0.291 175.053 174.700 0.103 0.000 1.064 518 T CA -0.916 61.231 62.100 0.078 0.000 1.008 518 T CB 1.202 70.110 68.868 0.067 0.000 1.078 518 T HN 0.181 nan 8.240 nan 0.000 0.459 519 I N 3.501 124.151 120.570 0.134 0.000 2.494 519 I HA 0.134 4.270 4.170 -0.056 0.000 0.289 519 I C 0.357 176.608 176.117 0.223 0.000 1.106 519 I CA -0.128 61.285 61.300 0.189 0.000 1.369 519 I CB -0.222 37.902 38.000 0.207 0.000 1.410 519 I HN 0.664 nan 8.210 nan 0.000 0.523 520 N N 5.094 123.912 118.700 0.197 0.000 2.421 520 N HA 0.192 4.898 4.740 -0.056 0.000 0.285 520 N C -0.341 175.255 175.510 0.144 0.000 1.027 520 N CA -0.613 52.524 53.050 0.146 0.000 0.918 520 N CB 1.102 39.630 38.487 0.068 0.000 1.152 520 N HN 0.570 nan 8.380 nan 0.000 0.485 521 H N 4.233 123.219 119.070 -0.141 0.000 2.911 521 H HA 0.179 4.701 4.556 -0.056 0.000 0.273 521 H C -0.060 175.042 175.328 -0.378 0.000 1.157 521 H CA -0.620 55.063 56.048 -0.607 0.000 1.402 521 H CB 0.443 29.703 29.762 -0.837 0.000 1.463 521 H HN 0.352 nan 8.280 nan 0.000 0.475 522 L N 2.333 123.418 121.223 -0.231 0.000 2.600 522 L HA 0.169 4.475 4.340 -0.056 0.000 0.221 522 L C 0.833 177.520 176.870 -0.305 0.000 1.197 522 L CA -0.738 53.978 54.840 -0.206 0.000 0.838 522 L CB 0.559 42.550 42.059 -0.114 0.000 1.474 522 L HN 0.518 nan 8.230 nan 0.000 0.514 523 S N 0.139 115.714 115.700 -0.210 0.000 2.580 523 S HA 0.127 4.564 4.470 -0.056 0.000 0.274 523 S C -0.133 174.373 174.600 -0.157 0.000 1.329 523 S CA -0.739 57.341 58.200 -0.200 0.000 1.036 523 S CB 0.382 63.504 63.200 -0.130 0.000 0.919 523 S HN 0.404 nan 8.310 nan 0.000 0.515 524 N N 1.208 119.823 118.700 -0.141 0.000 2.345 524 N HA 0.087 4.793 4.740 -0.056 0.000 0.243 524 N C -0.454 175.025 175.510 -0.053 0.000 1.246 524 N CA -0.025 52.981 53.050 -0.073 0.000 0.863 524 N CB 0.357 38.817 38.487 -0.044 0.000 1.096 524 N HN 0.378 nan 8.380 nan 0.000 0.446 525 V N 0.625 120.521 119.914 -0.030 0.000 2.448 525 V HA 0.333 4.419 4.120 -0.056 0.000 0.295 525 V C -0.102 175.986 176.094 -0.011 0.000 1.025 525 V CA -0.674 61.612 62.300 -0.024 0.000 0.859 525 V CB 1.448 33.258 31.823 -0.022 0.000 0.988 525 V HN 0.658 nan 8.190 nan 0.000 0.431 526 S N 6.783 122.476 115.700 -0.012 0.000 2.525 526 S HA 0.342 4.778 4.470 -0.056 0.000 0.285 526 S C -0.163 174.437 174.600 0.001 0.000 1.283 526 S CA -0.118 58.079 58.200 -0.005 0.000 1.072 526 S CB 0.301 63.496 63.200 -0.008 0.000 0.867 526 S HN 0.606 nan 8.310 nan 0.000 0.492 527 L N 3.575 124.803 121.223 0.008 0.000 2.410 527 L HA 0.160 4.466 4.340 -0.056 0.000 0.273 527 L C 0.797 177.672 176.870 0.008 0.000 1.152 527 L CA 0.532 55.380 54.840 0.012 0.000 0.855 527 L CB 1.091 43.165 42.059 0.025 0.000 1.129 527 L HN 0.547 nan 8.230 nan 0.000 0.463 528 S N 2.840 118.544 115.700 0.006 0.000 2.695 528 S HA 0.601 5.037 4.470 -0.056 0.000 0.275 528 S C 0.591 175.195 174.600 0.006 0.000 1.203 528 S CA 0.286 58.488 58.200 0.003 0.000 1.061 528 S CB -0.607 62.593 63.200 -0.000 0.000 1.152 528 S HN 1.040 nan 8.310 nan 0.000 0.495 529 G N 3.264 112.069 108.800 0.007 0.000 2.552 529 G HA2 -0.262 3.664 3.960 -0.056 0.000 0.267 529 G HA3 -0.262 3.664 3.960 -0.056 0.000 0.267 529 G C 0.319 175.229 174.900 0.017 0.000 1.174 529 G CA 0.112 45.217 45.100 0.009 0.000 0.955 529 G HN 1.423 nan 8.290 nan 0.000 0.546 530 S N 0.065 115.777 115.700 0.020 0.000 2.526 530 S HA 0.714 5.150 4.470 -0.056 0.000 0.245 530 S C 0.075 174.690 174.600 0.026 0.000 1.103 530 S CA 0.722 58.943 58.200 0.033 0.000 1.095 530 S CB 0.938 64.165 63.200 0.045 0.000 0.826 530 S HN 0.895 nan 8.310 nan 0.000 0.468 531 S N 1.839 117.548 115.700 0.016 0.000 2.568 531 S HA 0.873 5.309 4.470 -0.056 0.000 0.302 531 S C -0.728 173.875 174.600 0.006 0.000 1.082 531 S CA -0.835 57.369 58.200 0.007 0.000 1.009 531 S CB 1.309 64.510 63.200 0.002 0.000 1.069 531 S HN 0.594 nan 8.310 nan 0.000 0.500 532 L N -0.393 120.830 121.223 -0.001 0.000 2.409 532 L HA 0.928 5.234 4.340 -0.056 0.000 0.262 532 L C -0.569 176.296 176.870 -0.008 0.000 0.992 532 L CA -0.432 54.406 54.840 -0.003 0.000 0.817 532 L CB 1.919 43.977 42.059 -0.002 0.000 1.350 532 L HN 0.424 nan 8.230 nan 0.000 0.411 533 S N 2.483 118.177 115.700 -0.009 0.000 2.542 533 S HA 0.979 5.415 4.470 -0.056 0.000 0.293 533 S C -0.860 173.732 174.600 -0.013 0.000 1.089 533 S CA -0.642 57.552 58.200 -0.011 0.000 0.961 533 S CB 1.665 64.859 63.200 -0.010 0.000 1.062 533 S HN 0.941 nan 8.310 nan 0.000 0.483 534 L N -0.811 120.404 121.223 -0.013 0.000 2.999 534 L HA 0.730 5.036 4.340 -0.056 0.000 0.274 534 L C -1.435 175.428 176.870 -0.013 0.000 1.044 534 L CA -0.968 53.863 54.840 -0.014 0.000 0.943 534 L CB 1.703 43.753 42.059 -0.014 0.000 1.522 534 L HN 0.464 nan 8.230 nan 0.000 0.400 535 T N 2.345 116.890 114.554 -0.014 0.000 2.770 535 T HA 0.661 4.977 4.350 -0.056 0.000 0.283 535 T C -0.388 174.307 174.700 -0.008 0.000 0.988 535 T CA -0.320 61.772 62.100 -0.014 0.000 0.957 535 T CB 1.084 69.941 68.868 -0.018 0.000 0.930 535 T HN 0.395 nan 8.240 nan 0.000 0.443 536 L N 5.904 127.126 121.223 -0.001 0.000 2.272 536 L HA 0.448 4.754 4.340 -0.056 0.000 0.289 536 L C -2.317 174.560 176.870 0.013 0.000 1.032 536 L CA -2.376 52.471 54.840 0.012 0.000 0.810 536 L CB 1.103 43.179 42.059 0.028 0.000 1.205 536 L HN 0.290 nan 8.230 nan 0.000 0.422 537 P HA 0.121 nan 4.420 nan 0.000 0.274 537 P C -0.440 176.881 177.300 0.035 0.000 1.237 537 P CA -0.427 62.682 63.100 0.014 0.000 0.793 537 P CB 0.706 32.414 31.700 0.014 0.000 0.977 538 A N 2.080 124.921 122.820 0.035 0.000 2.531 538 A HA 0.002 4.288 4.320 -0.056 0.000 0.236 538 A C 0.280 177.907 177.584 0.072 0.000 1.062 538 A CA 0.219 52.298 52.037 0.069 0.000 0.760 538 A CB -0.929 18.105 19.000 0.056 0.000 0.995 538 A HN 0.680 nan 8.150 nan 0.000 0.501 539 Q N -0.335 119.523 119.800 0.098 0.000 2.454 539 Q HA -0.164 4.143 4.340 -0.056 0.000 0.341 539 Q C -0.109 175.925 176.000 0.057 0.000 1.437 539 Q CA 0.884 56.735 55.803 0.079 0.000 0.935 539 Q CB -1.793 26.990 28.738 0.076 0.000 1.164 539 Q HN 1.190 nan 8.270 nan 0.000 0.373 540 S N -1.932 113.802 115.700 0.056 0.000 2.548 540 S HA 0.811 5.248 4.470 -0.056 0.000 0.286 540 S C -0.330 174.292 174.600 0.037 0.000 1.098 540 S CA -0.912 57.314 58.200 0.043 0.000 0.930 540 S CB 2.674 65.896 63.200 0.038 0.000 1.070 540 S HN 0.114 nan 8.310 nan 0.000 0.480 541 V N 2.204 122.137 119.914 0.031 0.000 2.384 541 V HA 0.645 4.731 4.120 -0.056 0.000 0.287 541 V C -0.344 175.753 176.094 0.005 0.000 1.020 541 V CA -0.315 61.993 62.300 0.014 0.000 0.850 541 V CB 1.389 33.218 31.823 0.011 0.000 0.987 541 V HN 1.066 nan 8.190 nan 0.000 0.436 542 T N 5.985 120.532 114.554 -0.012 0.000 2.848 542 T HA 0.582 4.899 4.350 -0.056 0.000 0.285 542 T C -0.852 173.825 174.700 -0.039 0.000 0.995 542 T CA -0.357 61.741 62.100 -0.004 0.000 0.970 542 T CB 1.663 70.535 68.868 0.007 0.000 0.976 542 T HN 0.433 nan 8.240 nan 0.000 0.441 543 L N 4.606 125.811 121.223 -0.030 0.000 2.287 543 L HA 0.628 4.934 4.340 -0.056 0.000 0.287 543 L C -1.340 175.523 176.870 -0.011 0.000 1.022 543 L CA -0.540 54.247 54.840 -0.089 0.000 0.814 543 L CB 0.499 42.407 42.059 -0.253 0.000 1.217 543 L HN 0.589 nan 8.230 nan 0.000 0.420 544 L N 6.130 127.334 121.223 -0.031 0.000 2.282 544 L HA 0.556 4.862 4.340 -0.056 0.000 0.288 544 L C -0.660 176.185 176.870 -0.042 0.000 1.033 544 L CA -0.834 54.000 54.840 -0.009 0.000 0.807 544 L CB 1.685 43.732 42.059 -0.021 0.000 1.209 544 L HN 0.301 nan 8.230 nan 0.000 0.423 545 V N 5.518 125.438 119.914 0.009 0.000 2.313 545 V HA 0.390 4.477 4.120 -0.056 0.000 0.278 545 V C 0.075 176.191 176.094 0.037 0.000 1.017 545 V CA -0.163 62.136 62.300 -0.001 0.000 0.823 545 V CB 1.450 33.307 31.823 0.058 0.000 1.010 545 V HN 0.531 nan 8.190 nan 0.000 0.443 546 I N 7.870 128.437 120.570 -0.004 0.000 2.428 546 I HA 0.358 4.494 4.170 -0.056 0.000 0.279 546 I C -2.431 173.771 176.117 0.141 0.000 1.040 546 I CA -1.942 59.386 61.300 0.046 0.000 1.171 546 I CB 1.893 39.882 38.000 -0.018 0.000 1.312 546 I HN 0.422 nan 8.210 nan 0.000 0.470 547 P HA 0.187 nan 4.420 nan 0.000 0.271 547 P C -0.167 177.265 177.300 0.220 0.000 1.218 547 P CA -0.254 62.947 63.100 0.170 0.000 0.780 547 P CB 0.792 32.557 31.700 0.109 0.000 0.901 548 A N 2.361 125.287 122.820 0.177 0.000 2.327 548 A HA 0.312 4.598 4.320 -0.056 0.000 0.255 548 A C 0.410 177.951 177.584 -0.073 0.000 1.099 548 A CA -0.059 51.947 52.037 -0.051 0.000 0.801 548 A CB -0.443 18.476 19.000 -0.134 0.000 1.062 548 A HN 0.500 nan 8.150 nan 0.000 0.496 549 S N 0.053 115.660 115.700 -0.156 0.000 2.562 549 S HA 0.376 4.812 4.470 -0.056 0.000 0.281 549 S C 0.540 175.099 174.600 -0.068 0.000 1.333 549 S CA -0.014 58.129 58.200 -0.095 0.000 1.052 549 S CB 0.296 63.431 63.200 -0.110 0.000 0.884 549 S HN 0.783 nan 8.310 nan 0.000 0.506 550 T N 0.000 114.530 114.554 -0.039 0.000 3.816 550 T HA 0.000 4.316 4.350 -0.056 0.000 0.228 550 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 550 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 550 T HN 0.000 nan 8.240 nan 0.000 0.658