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 2vl1_1_D DATA FIRST_RESID 27 DATA SEQUENCE PLSIASGRLN QTILETGSQF GGVARWGQES HEFGMRRLAG TALDGAMRDW DATA SEQUENCE FTNECESLGC KVKVDKIGNM FAVYPGKNGG KPTATGSHLD TQPEAGKYDG DATA SEQUENCE ILGVLAGLEV LRTFKDNNYV PNYDVCVVVW FNEEGARFAR SCTGSSVWSH DATA SEQUENCE DLSLEEAYGL MSVGEDKPES VYDSLKNIGY IGDTPASYKE NEIDAHFELH DATA SEQUENCE IEQGPILEDE NKAIGIVTGV QAYNWQKVTV HGVGAHAGTT PWRLRKDALL DATA SEQUENCE MSSKMIVAAS EIAQRHNGLF TCGIIDAKPY SVNIIPGEVS FTLDFRHPSD DATA SEQUENCE DVLATMLKEA AAEFDRLIKI NDGGALSYES ETLQVSPAVN FHEVCIECVS DATA SEQUENCE RSAFAQFKKD QVRQIWSGAG HDSCQTAPHV PTSMIFIPSK DGLSHNYYEY DATA SEQUENCE SSPEEIENGF KVLLQAIINY DNYRVIRGHQ FP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.284 177.300 -0.027 0.000 1.155 27 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 27 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 28 L N 0.635 121.826 121.223 -0.054 0.000 2.467 28 L HA 0.427 4.446 4.340 -0.535 0.000 0.270 28 L C 0.729 177.596 176.870 -0.004 0.000 1.205 28 L CA -0.211 54.611 54.840 -0.030 0.000 0.828 28 L CB 0.261 42.277 42.059 -0.070 0.000 1.101 28 L HN 0.462 nan 8.230 nan 0.000 0.479 29 S N 1.896 117.611 115.700 0.025 0.000 2.537 29 S HA 0.627 4.776 4.470 -0.535 0.000 0.275 29 S C -0.533 174.102 174.600 0.058 0.000 1.272 29 S CA -0.822 57.399 58.200 0.035 0.000 1.050 29 S CB 1.175 64.397 63.200 0.036 0.000 0.961 29 S HN 0.323 nan 8.310 nan 0.000 0.496 30 I N 2.241 122.854 120.570 0.070 0.000 2.392 30 I HA 0.481 4.330 4.170 -0.535 0.000 0.295 30 I C 0.498 176.657 176.117 0.070 0.000 0.985 30 I CA -0.551 60.820 61.300 0.118 0.000 1.221 30 I CB 1.527 39.642 38.000 0.192 0.000 1.366 30 I HN 0.894 nan 8.210 nan 0.000 0.467 31 A N 4.679 127.527 122.820 0.046 0.000 2.410 31 A HA 0.347 4.346 4.320 -0.535 0.000 0.292 31 A C 0.391 177.977 177.584 0.004 0.000 1.232 31 A CA -0.092 51.955 52.037 0.016 0.000 0.893 31 A CB -0.139 18.861 19.000 -0.001 0.000 1.131 31 A HN 0.644 nan 8.150 nan 0.000 0.530 32 S N 2.128 117.837 115.700 0.015 0.000 2.533 32 S HA 0.428 4.577 4.470 -0.535 0.000 0.282 32 S C 1.560 176.159 174.600 -0.001 0.000 1.304 32 S CA 1.025 59.234 58.200 0.015 0.000 1.063 32 S CB 0.071 63.283 63.200 0.020 0.000 0.881 32 S HN 2.245 nan 8.310 nan 0.000 0.493 33 G N 4.389 113.183 108.800 -0.010 0.000 2.184 33 G HA2 -0.335 3.304 3.960 -0.535 0.000 0.264 33 G HA3 -0.335 3.304 3.960 -0.535 0.000 0.264 33 G C 0.956 175.835 174.900 -0.034 0.000 0.975 33 G CA 0.779 45.870 45.100 -0.016 0.000 0.642 33 G HN 0.717 nan 8.290 nan 0.000 0.536 34 R N -0.208 120.258 120.500 -0.057 0.000 2.075 34 R HA 0.102 4.122 4.340 -0.535 0.000 0.232 34 R C 2.588 178.836 176.300 -0.087 0.000 1.126 34 R CA 1.907 57.970 56.100 -0.062 0.000 0.963 34 R CB -0.314 29.945 30.300 -0.068 0.000 0.858 34 R HN 0.568 nan 8.270 nan 0.000 0.435 35 L N 1.463 122.582 121.223 -0.174 0.000 2.012 35 L HA -0.186 3.834 4.340 -0.535 0.000 0.210 35 L C 1.787 178.610 176.870 -0.078 0.000 1.073 35 L CA 2.198 56.928 54.840 -0.184 0.000 0.748 35 L CB -0.974 40.888 42.059 -0.328 0.000 0.891 35 L HN 0.240 nan 8.230 nan 0.000 0.431 36 N N -0.964 117.705 118.700 -0.053 0.000 2.084 36 N HA -0.235 4.185 4.740 -0.535 0.000 0.190 36 N C 1.964 177.482 175.510 0.014 0.000 1.030 36 N CA 1.673 54.722 53.050 -0.002 0.000 0.849 36 N CB -0.217 38.270 38.487 0.000 0.000 1.012 36 N HN 0.521 nan 8.380 nan 0.000 0.423 37 Q N -0.926 118.878 119.800 0.006 0.000 2.096 37 Q HA -0.136 3.883 4.340 -0.535 0.000 0.204 37 Q C 1.550 177.559 176.000 0.014 0.000 0.982 37 Q CA 2.010 57.824 55.803 0.017 0.000 0.850 37 Q CB -0.150 28.597 28.738 0.015 0.000 0.901 37 Q HN 0.508 nan 8.270 nan 0.000 0.422 38 T N 0.935 115.496 114.554 0.012 0.000 2.777 38 T HA -0.085 3.945 4.350 -0.535 0.000 0.266 38 T C 1.837 176.519 174.700 -0.031 0.000 1.040 38 T CA 0.864 62.979 62.100 0.026 0.000 1.141 38 T CB -0.156 68.767 68.868 0.091 0.000 0.868 38 T HN 0.213 nan 8.240 nan 0.000 0.444 39 I N 0.818 121.370 120.570 -0.030 0.000 2.163 39 I HA -0.174 3.675 4.170 -0.535 0.000 0.243 39 I C 2.232 178.307 176.117 -0.069 0.000 1.085 39 I CA 1.376 62.636 61.300 -0.068 0.000 1.347 39 I CB -0.327 37.641 38.000 -0.054 0.000 1.044 39 I HN 0.210 nan 8.210 nan 0.000 0.408 40 L N -0.252 120.966 121.223 -0.007 0.000 2.131 40 L HA -0.136 3.883 4.340 -0.535 0.000 0.206 40 L C 2.428 179.348 176.870 0.084 0.000 1.087 40 L CA 1.216 56.109 54.840 0.089 0.000 0.767 40 L CB -0.516 41.620 42.059 0.130 0.000 0.917 40 L HN 0.235 nan 8.230 nan 0.000 0.441 41 E N -0.140 120.050 120.200 -0.016 0.000 2.072 41 E HA -0.176 3.854 4.350 -0.535 0.000 0.190 41 E C 2.165 178.657 176.600 -0.180 0.000 0.982 41 E CA 1.827 58.172 56.400 -0.091 0.000 0.803 41 E CB -0.054 29.606 29.700 -0.067 0.000 0.755 41 E HN 0.550 nan 8.360 nan 0.000 0.453 42 T N -1.431 112.992 114.554 -0.219 0.000 2.821 42 T HA -0.087 3.942 4.350 -0.535 0.000 0.267 42 T C 2.106 176.766 174.700 -0.066 0.000 1.046 42 T CA 1.086 63.029 62.100 -0.262 0.000 1.139 42 T CB -0.744 67.859 68.868 -0.441 0.000 0.871 42 T HN 0.195 nan 8.240 nan 0.000 0.454 43 G N 0.719 109.514 108.800 -0.008 0.000 2.421 43 G HA2 -0.209 3.431 3.960 -0.535 0.000 0.216 43 G HA3 -0.209 3.431 3.960 -0.535 0.000 0.216 43 G C 1.910 176.913 174.900 0.171 0.000 1.171 43 G CA 1.065 46.240 45.100 0.125 0.000 0.775 43 G HN 0.556 nan 8.290 nan 0.000 0.543 44 S N -0.346 115.343 115.700 -0.018 0.000 2.368 44 S HA -0.155 3.995 4.470 -0.535 0.000 0.225 44 S C 2.347 176.727 174.600 -0.366 0.000 1.030 44 S CA 1.950 59.872 58.200 -0.463 0.000 0.999 44 S CB -0.262 62.566 63.200 -0.620 0.000 0.844 44 S HN 0.588 nan 8.310 nan 0.000 0.459 45 Q N -1.049 118.512 119.800 -0.398 0.000 2.096 45 Q HA 0.048 4.067 4.340 -0.535 0.000 0.197 45 Q C -0.409 175.185 176.000 -0.676 0.000 0.964 45 Q CA 0.949 56.375 55.803 -0.629 0.000 0.838 45 Q CB 0.073 28.249 28.738 -0.938 0.000 0.906 45 Q HN 0.590 nan 8.270 nan 0.000 0.444 46 F N -0.184 119.691 119.950 -0.125 0.000 2.334 46 F HA 0.453 4.660 4.527 -0.533 0.000 0.343 46 F C 0.595 176.371 175.800 -0.040 0.000 1.136 46 F CA 0.051 58.004 58.000 -0.079 0.000 1.237 46 F CB 1.456 40.400 39.000 -0.095 0.000 1.525 46 F HN 0.216 nan 8.300 nan 0.000 0.528 47 G N 0.443 109.291 108.800 0.079 0.000 2.168 47 G HA2 -0.164 3.475 3.960 -0.535 0.000 0.197 47 G HA3 -0.164 3.475 3.960 -0.535 0.000 0.197 47 G C 0.500 175.447 174.900 0.078 0.000 0.997 47 G CA -0.536 44.612 45.100 0.080 0.000 0.658 47 G HN 0.945 nan 8.290 nan 0.000 0.513 48 G N 0.018 108.848 108.800 0.051 0.000 2.313 48 G HA2 0.637 4.276 3.960 -0.535 0.000 0.250 48 G HA3 0.637 4.276 3.960 -0.535 0.000 0.250 48 G C 0.330 175.244 174.900 0.023 0.000 1.281 48 G CA 0.793 45.960 45.100 0.111 0.000 0.917 48 G HN 1.638 nan 8.290 nan 0.000 0.501 49 V N -0.784 119.174 119.914 0.072 0.000 3.181 49 V HA 0.847 4.646 4.120 -0.535 0.000 0.308 49 V C 0.798 176.794 176.094 -0.164 0.000 1.214 49 V CA -0.520 61.749 62.300 -0.052 0.000 1.053 49 V CB 1.038 32.844 31.823 -0.028 0.000 1.069 49 V HN 2.515 nan 8.190 nan 0.000 0.441 50 A N 0.157 122.859 122.820 -0.197 0.000 2.791 50 A HA -0.239 3.760 4.320 -0.535 0.000 0.292 50 A C 0.763 178.296 177.584 -0.086 0.000 1.487 50 A CA 1.346 53.233 52.037 -0.251 0.000 0.760 50 A CB -1.806 16.735 19.000 -0.765 0.000 1.031 50 A HN 1.597 nan 8.150 nan 0.000 0.503 51 R N -0.694 119.772 120.500 -0.057 0.000 2.504 51 R HA 0.150 4.169 4.340 -0.535 0.000 0.291 51 R C 0.892 177.210 176.300 0.030 0.000 0.974 51 R CA 1.064 57.119 56.100 -0.074 0.000 1.077 51 R CB -0.061 30.157 30.300 -0.137 0.000 0.926 51 R HN 1.100 nan 8.270 nan 0.000 0.407 52 W N 3.747 125.045 121.300 -0.003 0.000 3.008 52 W HA 0.489 4.827 4.660 -0.536 0.000 0.355 52 W C -0.133 176.392 176.519 0.010 0.000 1.095 52 W CA 0.136 57.498 57.345 0.028 0.000 1.738 52 W CB 0.375 29.912 29.460 0.128 0.000 1.091 52 W HN 0.608 nan 8.180 nan 0.000 0.574 53 G N 0.315 108.941 108.800 -0.290 0.000 2.649 53 G HA2 0.238 3.877 3.960 -0.535 0.000 0.290 53 G HA3 0.238 3.877 3.960 -0.535 0.000 0.290 53 G C -0.160 174.602 174.900 -0.231 0.000 1.426 53 G CA -0.466 44.508 45.100 -0.210 0.000 0.794 53 G HN -0.126 nan 8.290 nan 0.000 0.483 54 Q N -0.290 119.420 119.800 -0.151 0.000 2.302 54 Q HA 0.115 4.134 4.340 -0.535 0.000 0.202 54 Q C 0.719 176.639 176.000 -0.133 0.000 0.936 54 Q CA 0.413 56.142 55.803 -0.123 0.000 0.886 54 Q CB 0.249 28.946 28.738 -0.069 0.000 0.986 54 Q HN 0.684 nan 8.270 nan 0.000 0.487 55 E N 0.921 121.027 120.200 -0.158 0.000 2.414 55 E HA -0.039 3.990 4.350 -0.535 0.000 0.263 55 E C 1.098 177.588 176.600 -0.182 0.000 1.000 55 E CA 0.192 56.517 56.400 -0.126 0.000 0.914 55 E CB 0.772 30.416 29.700 -0.093 0.000 0.948 55 E HN 0.190 nan 8.360 nan 0.000 0.444 56 S N 3.466 119.155 115.700 -0.020 0.000 2.387 56 S HA -0.272 3.877 4.470 -0.535 0.000 0.230 56 S C 1.693 176.368 174.600 0.125 0.000 1.035 56 S CA 1.690 59.905 58.200 0.024 0.000 1.014 56 S CB -0.435 62.808 63.200 0.072 0.000 0.836 56 S HN 0.775 nan 8.310 nan 0.000 0.466 57 H N 0.940 120.057 119.070 0.079 0.000 2.556 57 H HA 0.275 4.510 4.556 -0.534 0.000 0.268 57 H C 0.122 175.331 175.328 -0.198 0.000 0.996 57 H CA 0.524 56.600 56.048 0.047 0.000 1.157 57 H CB -0.550 29.303 29.762 0.150 0.000 1.355 57 H HN 0.544 nan 8.280 nan 0.000 0.597 58 E N 1.206 120.982 120.200 -0.707 0.000 2.392 58 E HA 0.210 4.239 4.350 -0.535 0.000 0.307 58 E C -0.899 174.861 176.600 -1.400 0.000 1.505 58 E CA -0.366 55.199 56.400 -1.392 0.000 1.716 58 E CB -0.306 28.605 29.700 -1.315 0.000 1.450 58 E HN 0.491 nan 8.360 nan 0.000 0.484 59 F N -2.709 116.607 119.950 -1.056 0.000 2.662 59 F HA 0.770 4.977 4.527 -0.534 0.000 0.312 59 F C 0.143 175.857 175.800 -0.143 0.000 1.113 59 F CA -1.270 56.394 58.000 -0.559 0.000 0.951 59 F CB 0.761 39.543 39.000 -0.362 0.000 1.344 59 F HN -0.103 nan 8.300 nan 0.000 0.462 60 G N 1.102 109.872 108.800 -0.049 0.000 2.753 60 G HA2 0.708 4.347 3.960 -0.535 0.000 0.285 60 G HA3 0.708 4.347 3.960 -0.535 0.000 0.285 60 G C -1.349 173.596 174.900 0.075 0.000 1.344 60 G CA -1.094 44.013 45.100 0.013 0.000 1.050 60 G HN 0.549 nan 8.290 nan 0.000 0.532 61 M N -0.044 119.674 119.600 0.197 0.000 2.457 61 M HA 0.507 4.667 4.480 -0.535 0.000 0.300 61 M C -0.732 175.677 176.300 0.181 0.000 1.141 61 M CA -0.688 54.703 55.300 0.152 0.000 0.901 61 M CB 2.255 34.895 32.600 0.066 0.000 1.687 61 M HN 0.627 nan 8.290 nan 0.000 0.449 62 R N 1.840 122.417 120.500 0.128 0.000 2.625 62 R HA 0.468 4.488 4.340 -0.535 0.000 0.286 62 R C -1.198 175.143 176.300 0.068 0.000 1.406 62 R CA -0.255 55.900 56.100 0.092 0.000 1.052 62 R CB 1.156 31.513 30.300 0.095 0.000 1.203 62 R HN 0.831 nan 8.270 nan 0.000 0.502 63 R N 5.926 126.460 120.500 0.056 0.000 2.629 63 R HA 0.292 4.311 4.340 -0.535 0.000 0.275 63 R C -1.038 175.285 176.300 0.040 0.000 1.719 63 R CA -0.411 55.723 56.100 0.056 0.000 1.472 63 R CB 0.561 30.900 30.300 0.065 0.000 1.237 63 R HN 0.458 nan 8.270 nan 0.000 0.589 64 L N 2.358 123.598 121.223 0.028 0.000 2.417 64 L HA 0.424 4.443 4.340 -0.535 0.000 0.268 64 L C 0.794 177.691 176.870 0.045 0.000 1.158 64 L CA -0.495 54.350 54.840 0.008 0.000 0.819 64 L CB 1.183 43.225 42.059 -0.029 0.000 1.112 64 L HN 0.550 nan 8.230 nan 0.000 0.458 65 A N 1.826 124.671 122.820 0.042 0.000 2.511 65 A HA 0.408 4.408 4.320 -0.535 0.000 0.242 65 A C 1.226 179.009 177.584 0.330 0.000 1.069 65 A CA 0.506 52.612 52.037 0.116 0.000 0.763 65 A CB -0.222 18.726 19.000 -0.086 0.000 1.001 65 A HN 1.133 nan 8.150 nan 0.000 0.498 66 G N 1.604 110.682 108.800 0.464 0.000 2.184 66 G HA2 -0.221 3.419 3.960 -0.535 0.000 0.264 66 G HA3 -0.221 3.419 3.960 -0.535 0.000 0.264 66 G C 0.604 175.663 174.900 0.266 0.000 0.975 66 G CA 1.389 46.767 45.100 0.464 0.000 0.642 66 G HN 2.030 nan 8.290 nan 0.000 0.536 67 T N -2.705 111.960 114.554 0.185 0.000 2.824 67 T HA 0.751 4.780 4.350 -0.535 0.000 0.277 67 T C 1.788 176.558 174.700 0.117 0.000 0.975 67 T CA 0.466 62.642 62.100 0.127 0.000 0.966 67 T CB 1.530 70.450 68.868 0.086 0.000 1.054 67 T HN 1.311 nan 8.240 nan 0.000 0.533 68 A N 0.110 122.991 122.820 0.103 0.000 1.933 68 A HA 0.054 4.053 4.320 -0.535 0.000 0.218 68 A C 2.332 179.985 177.584 0.115 0.000 1.175 68 A CA 1.255 53.355 52.037 0.106 0.000 0.628 68 A CB -1.146 17.910 19.000 0.093 0.000 0.814 68 A HN 0.803 nan 8.150 nan 0.000 0.444 69 L N -0.818 120.471 121.223 0.110 0.000 2.156 69 L HA -0.139 3.880 4.340 -0.535 0.000 0.208 69 L C 2.351 179.268 176.870 0.078 0.000 1.095 69 L CA 1.347 56.267 54.840 0.133 0.000 0.770 69 L CB -0.419 41.718 42.059 0.130 0.000 0.914 69 L HN 0.383 nan 8.230 nan 0.000 0.439 70 D N 0.193 120.629 120.400 0.060 0.000 2.097 70 D HA -0.160 4.159 4.640 -0.535 0.000 0.195 70 D C 2.123 178.399 176.300 -0.040 0.000 0.989 70 D CA 1.562 55.572 54.000 0.016 0.000 0.827 70 D CB -0.154 40.692 40.800 0.076 0.000 0.966 70 D HN 0.193 nan 8.370 nan 0.000 0.456 71 G N 0.274 109.094 108.800 0.033 0.000 2.459 71 G HA2 -0.225 3.414 3.960 -0.535 0.000 0.217 71 G HA3 -0.225 3.414 3.960 -0.535 0.000 0.217 71 G C 1.765 176.707 174.900 0.071 0.000 1.183 71 G CA 1.665 46.818 45.100 0.088 0.000 0.776 71 G HN 0.462 nan 8.290 nan 0.000 0.552 72 A N 0.131 122.983 122.820 0.054 0.000 1.908 72 A HA -0.037 3.962 4.320 -0.535 0.000 0.218 72 A C 2.342 179.654 177.584 -0.453 0.000 1.181 72 A CA 2.425 54.482 52.037 0.034 0.000 0.627 72 A CB -0.398 18.777 19.000 0.291 0.000 0.818 72 A HN 0.411 nan 8.150 nan 0.000 0.445 73 M N -0.053 119.101 119.600 -0.744 0.000 2.117 73 M HA -0.086 4.073 4.480 -0.535 0.000 0.262 73 M C 1.987 178.113 176.300 -0.290 0.000 1.065 73 M CA 1.602 56.307 55.300 -0.992 0.000 1.114 73 M CB -0.569 31.679 32.600 -0.586 0.000 1.361 73 M HN 0.388 nan 8.290 nan 0.000 0.408 74 R N -0.010 120.387 120.500 -0.171 0.000 2.096 74 R HA -0.140 3.879 4.340 -0.535 0.000 0.235 74 R C 1.737 178.152 176.300 0.192 0.000 1.127 74 R CA 1.543 57.610 56.100 -0.055 0.000 0.968 74 R CB -0.567 29.469 30.300 -0.440 0.000 0.861 74 R HN 0.454 nan 8.270 nan 0.000 0.440 75 D N -0.431 120.080 120.400 0.184 0.000 2.117 75 D HA -0.196 4.123 4.640 -0.535 0.000 0.198 75 D C 1.455 177.869 176.300 0.190 0.000 0.982 75 D CA 0.861 54.994 54.000 0.222 0.000 0.828 75 D CB -0.354 40.563 40.800 0.196 0.000 0.967 75 D HN 0.286 nan 8.370 nan 0.000 0.464 76 W N 0.944 122.230 121.300 -0.023 0.000 2.335 76 W HA -0.268 4.070 4.660 -0.538 0.000 0.311 76 W C 2.150 178.708 176.519 0.065 0.000 1.213 76 W CA 1.369 58.732 57.345 0.030 0.000 1.274 76 W CB -0.638 28.811 29.460 -0.018 0.000 1.148 76 W HN -0.054 nan 8.180 nan 0.000 0.498 77 F N 1.198 121.246 119.950 0.163 0.000 2.134 77 F HA -0.193 4.013 4.527 -0.535 0.000 0.299 77 F C 2.346 178.079 175.800 -0.112 0.000 1.097 77 F CA 2.577 60.581 58.000 0.006 0.000 1.264 77 F CB -0.919 38.154 39.000 0.121 0.000 1.001 77 F HN -0.259 nan 8.300 nan 0.000 0.479 78 T N 0.800 115.339 114.554 -0.025 0.000 2.708 78 T HA -0.192 3.837 4.350 -0.535 0.000 0.266 78 T C 1.666 176.242 174.700 -0.207 0.000 1.037 78 T CA 1.652 63.692 62.100 -0.101 0.000 1.146 78 T CB -0.391 68.537 68.868 0.099 0.000 0.865 78 T HN 0.239 nan 8.240 nan 0.000 0.435 79 N N 0.997 119.582 118.700 -0.193 0.000 2.120 79 N HA -0.068 4.352 4.740 -0.535 0.000 0.188 79 N C 1.953 177.265 175.510 -0.330 0.000 1.024 79 N CA 0.836 53.755 53.050 -0.217 0.000 0.852 79 N CB -0.285 38.096 38.487 -0.177 0.000 1.003 79 N HN 0.394 nan 8.380 nan 0.000 0.424 80 E N 0.294 120.170 120.200 -0.541 0.000 2.077 80 E HA -0.094 3.935 4.350 -0.535 0.000 0.193 80 E C 2.137 178.494 176.600 -0.406 0.000 0.989 80 E CA 0.576 56.636 56.400 -0.566 0.000 0.800 80 E CB -0.444 28.744 29.700 -0.854 0.000 0.746 80 E HN 0.351 nan 8.360 nan 0.000 0.452 81 C N 0.878 119.891 119.300 -0.477 0.000 2.453 81 C HA -0.059 4.080 4.460 -0.535 0.000 0.277 81 C C 2.531 177.415 174.990 -0.177 0.000 1.262 81 C CA 0.439 59.239 59.018 -0.364 0.000 1.718 81 C CB -0.723 26.702 27.740 -0.524 0.000 2.031 81 C HN 0.489 nan 8.230 nan 0.000 0.480 82 E N 1.227 121.326 120.200 -0.168 0.000 2.204 82 E HA -0.162 3.867 4.350 -0.535 0.000 0.195 82 E C 2.181 178.738 176.600 -0.072 0.000 0.990 82 E CA 1.508 57.853 56.400 -0.092 0.000 0.821 82 E CB -0.162 29.490 29.700 -0.081 0.000 0.750 82 E HN 0.792 nan 8.360 nan 0.000 0.477 83 S N 0.515 116.155 115.700 -0.100 0.000 2.447 83 S HA -0.067 4.083 4.470 -0.535 0.000 0.233 83 S C 1.810 176.393 174.600 -0.029 0.000 1.006 83 S CA 0.610 58.767 58.200 -0.071 0.000 0.957 83 S CB -0.163 62.977 63.200 -0.101 0.000 0.773 83 S HN 0.187 nan 8.310 nan 0.000 0.507 84 L N 0.627 121.845 121.223 -0.008 0.000 2.592 84 L HA 0.382 4.401 4.340 -0.535 0.000 0.227 84 L C 1.746 178.695 176.870 0.131 0.000 1.127 84 L CA 0.373 55.270 54.840 0.094 0.000 0.884 84 L CB -0.194 41.941 42.059 0.127 0.000 1.065 84 L HN 0.582 nan 8.230 nan 0.000 0.457 85 G N -0.884 107.938 108.800 0.038 0.000 2.144 85 G HA2 -0.222 3.418 3.960 -0.535 0.000 0.218 85 G HA3 -0.222 3.418 3.960 -0.535 0.000 0.218 85 G C 0.183 175.068 174.900 -0.025 0.000 0.988 85 G CA -0.268 44.821 45.100 -0.020 0.000 0.659 85 G HN 0.254 nan 8.290 nan 0.000 0.522 86 C N 0.461 119.782 119.300 0.035 0.000 2.605 86 C HA 0.612 4.751 4.460 -0.535 0.000 0.404 86 C C 0.908 175.908 174.990 0.017 0.000 1.284 86 C CA -0.261 58.788 59.018 0.052 0.000 2.199 86 C CB 1.119 28.895 27.740 0.060 0.000 2.647 86 C HN 0.607 nan 8.230 nan 0.000 0.604 87 K N 1.791 122.212 120.400 0.036 0.000 2.248 87 K HA 0.485 4.484 4.320 -0.535 0.000 0.281 87 K C -1.096 175.544 176.600 0.067 0.000 1.054 87 K CA -0.071 56.239 56.287 0.038 0.000 0.903 87 K CB 0.534 33.058 32.500 0.039 0.000 1.077 87 K HN 0.476 nan 8.250 nan 0.000 0.474 88 V N 6.152 126.101 119.914 0.060 0.000 2.311 88 V HA 0.284 4.083 4.120 -0.535 0.000 0.275 88 V C -0.200 175.971 176.094 0.128 0.000 1.022 88 V CA -0.742 61.616 62.300 0.097 0.000 0.830 88 V CB 0.768 32.630 31.823 0.066 0.000 1.012 88 V HN 0.702 nan 8.190 nan 0.000 0.452 89 K N 3.541 124.050 120.400 0.182 0.000 2.143 89 K HA 0.698 4.697 4.320 -0.535 0.000 0.272 89 K C -0.919 175.841 176.600 0.268 0.000 1.001 89 K CA -0.571 55.830 56.287 0.190 0.000 0.915 89 K CB 2.204 34.804 32.500 0.165 0.000 1.047 89 K HN 0.426 nan 8.250 nan 0.000 0.458 90 V N 3.039 123.083 119.914 0.218 0.000 2.540 90 V HA 0.107 3.906 4.120 -0.535 0.000 0.302 90 V C -0.235 175.989 176.094 0.217 0.000 1.035 90 V CA -0.989 61.459 62.300 0.247 0.000 0.873 90 V CB 1.587 33.544 31.823 0.223 0.000 0.992 90 V HN 0.877 nan 8.190 nan 0.000 0.428 91 D N 3.391 123.950 120.400 0.265 0.000 2.478 91 D HA 0.286 4.605 4.640 -0.535 0.000 0.263 91 D C 0.730 177.138 176.300 0.180 0.000 1.153 91 D CA -0.781 53.353 54.000 0.224 0.000 1.038 91 D CB 0.980 41.953 40.800 0.289 0.000 1.120 91 D HN 0.308 nan 8.370 nan 0.000 0.564 92 K N -1.008 119.493 120.400 0.169 0.000 2.360 92 K HA -0.007 3.992 4.320 -0.535 0.000 0.201 92 K C 1.020 177.739 176.600 0.198 0.000 1.046 92 K CA 0.608 57.005 56.287 0.183 0.000 0.945 92 K CB -0.161 32.449 32.500 0.183 0.000 0.750 92 K HN 0.289 nan 8.250 nan 0.000 0.464 93 I N -0.276 120.376 120.570 0.138 0.000 3.941 93 I HA 0.167 4.016 4.170 -0.535 0.000 0.335 93 I C 0.584 176.664 176.117 -0.062 0.000 1.402 93 I CA 0.236 61.577 61.300 0.069 0.000 1.112 93 I CB 0.384 38.444 38.000 0.101 0.000 1.043 93 I HN 0.294 nan 8.210 nan 0.000 0.395 94 G N 0.887 109.693 108.800 0.010 0.000 2.143 94 G HA2 -0.290 3.349 3.960 -0.535 0.000 0.249 94 G HA3 -0.290 3.349 3.960 -0.535 0.000 0.249 94 G C 0.143 175.105 174.900 0.103 0.000 0.981 94 G CA 0.095 45.191 45.100 -0.005 0.000 0.665 94 G HN 0.412 nan 8.290 nan 0.000 0.528 95 N N 0.501 119.308 118.700 0.179 0.000 2.454 95 N HA 0.398 4.818 4.740 -0.535 0.000 0.260 95 N C 0.626 176.115 175.510 -0.035 0.000 1.218 95 N CA 0.661 53.733 53.050 0.037 0.000 0.904 95 N CB 0.416 38.967 38.487 0.106 0.000 1.065 95 N HN 0.424 nan 8.380 nan 0.000 0.462 96 M N 2.078 121.500 119.600 -0.296 0.000 2.336 96 M HA 0.404 4.564 4.480 -0.535 0.000 0.342 96 M C -0.941 175.081 176.300 -0.465 0.000 1.128 96 M CA -0.478 54.739 55.300 -0.138 0.000 1.016 96 M CB 1.034 33.630 32.600 -0.007 0.000 1.665 96 M HN 0.262 nan 8.290 nan 0.000 0.445 97 F N 1.755 121.704 119.950 -0.002 0.000 2.430 97 F HA 0.536 4.737 4.527 -0.544 0.000 0.362 97 F C 0.118 175.958 175.800 0.067 0.000 1.103 97 F CA -0.915 57.077 58.000 -0.013 0.000 1.045 97 F CB 1.273 40.254 39.000 -0.032 0.000 1.276 97 F HN 0.597 nan 8.300 nan 0.000 0.444 98 A N 3.675 126.617 122.820 0.203 0.000 2.391 98 A HA 0.633 4.632 4.320 -0.535 0.000 0.316 98 A C -0.552 177.138 177.584 0.177 0.000 1.381 98 A CA -0.471 51.655 52.037 0.149 0.000 0.998 98 A CB -0.095 18.936 19.000 0.052 0.000 1.147 98 A HN 0.482 nan 8.150 nan 0.000 0.545 99 V N 3.790 123.810 119.914 0.176 0.000 2.364 99 V HA 0.167 3.966 4.120 -0.535 0.000 0.272 99 V C -0.545 175.673 176.094 0.206 0.000 1.036 99 V CA -0.333 62.085 62.300 0.197 0.000 0.880 99 V CB 0.494 32.414 31.823 0.162 0.000 0.991 99 V HN 0.743 nan 8.190 nan 0.000 0.460 100 Y N 8.597 128.968 120.300 0.118 0.000 2.335 100 Y HA 0.504 4.733 4.550 -0.535 0.000 0.339 100 Y C -2.097 173.874 175.900 0.117 0.000 0.987 100 Y CA -2.782 55.389 58.100 0.118 0.000 1.140 100 Y CB 1.841 40.402 38.460 0.168 0.000 1.173 100 Y HN 0.466 nan 8.280 nan 0.000 0.486 101 P HA 0.142 nan 4.420 nan 0.000 0.271 101 P C -0.139 177.095 177.300 -0.111 0.000 1.226 101 P CA 0.250 63.257 63.100 -0.154 0.000 0.765 101 P CB 1.088 32.657 31.700 -0.219 0.000 0.835 102 G N 2.890 111.681 108.800 -0.014 0.000 2.552 102 G HA2 0.320 3.959 3.960 -0.535 0.000 0.318 102 G HA3 0.320 3.959 3.960 -0.535 0.000 0.318 102 G C 0.881 175.707 174.900 -0.123 0.000 1.240 102 G CA -0.737 44.338 45.100 -0.042 0.000 1.002 102 G HN 0.461 nan 8.290 nan 0.000 0.493 103 K N -0.999 119.285 120.400 -0.194 0.000 2.155 103 K HA 0.004 4.004 4.320 -0.535 0.000 0.203 103 K C 0.748 177.220 176.600 -0.214 0.000 1.052 103 K CA 1.071 57.236 56.287 -0.203 0.000 0.948 103 K CB 0.077 32.449 32.500 -0.213 0.000 0.728 103 K HN 0.320 nan 8.250 nan 0.000 0.448 104 N N 0.674 119.181 118.700 -0.322 0.000 2.205 104 N HA 0.084 4.503 4.740 -0.535 0.000 0.201 104 N C 0.832 176.294 175.510 -0.080 0.000 1.128 104 N CA 0.715 53.597 53.050 -0.280 0.000 0.867 104 N CB 1.305 39.462 38.487 -0.550 0.000 0.996 104 N HN 0.456 nan 8.380 nan 0.000 0.503 105 G N 1.387 110.173 108.800 -0.024 0.000 2.565 105 G HA2 -0.211 3.428 3.960 -0.535 0.000 0.295 105 G HA3 -0.211 3.428 3.960 -0.535 0.000 0.295 105 G C 0.381 175.409 174.900 0.214 0.000 1.165 105 G CA 0.407 45.556 45.100 0.081 0.000 0.977 105 G HN 0.853 nan 8.290 nan 0.000 0.546 106 G N -1.000 107.913 108.800 0.189 0.000 2.855 106 G HA2 0.086 3.725 3.960 -0.535 0.000 0.352 106 G HA3 0.086 3.725 3.960 -0.535 0.000 0.352 106 G C -0.031 174.971 174.900 0.169 0.000 1.415 106 G CA 0.702 45.922 45.100 0.199 0.000 0.871 106 G HN 1.383 nan 8.290 nan 0.000 0.543 107 K N 1.903 122.386 120.400 0.139 0.000 2.511 107 K HA 0.219 4.218 4.320 -0.535 0.000 0.280 107 K C -1.737 174.979 176.600 0.194 0.000 1.008 107 K CA -0.193 56.184 56.287 0.150 0.000 1.050 107 K CB 0.483 33.067 32.500 0.139 0.000 0.889 107 K HN 0.387 nan 8.250 nan 0.000 0.484 108 P HA 0.005 nan 4.420 nan 0.000 0.275 108 P C -0.738 176.730 177.300 0.281 0.000 1.228 108 P CA -0.340 62.912 63.100 0.253 0.000 0.786 108 P CB 0.661 32.509 31.700 0.247 0.000 0.927 109 T N 1.742 116.491 114.554 0.325 0.000 2.799 109 T HA 0.395 4.424 4.350 -0.535 0.000 0.296 109 T C 0.451 175.330 174.700 0.299 0.000 0.947 109 T CA 0.098 62.406 62.100 0.348 0.000 1.141 109 T CB 0.067 69.211 68.868 0.460 0.000 0.891 109 T HN 0.459 nan 8.240 nan 0.000 0.533 110 A N 3.289 126.269 122.820 0.267 0.000 2.312 110 A HA 0.705 4.704 4.320 -0.535 0.000 0.326 110 A C 0.368 178.034 177.584 0.137 0.000 1.172 110 A CA -0.650 51.537 52.037 0.249 0.000 0.821 110 A CB 1.106 20.325 19.000 0.365 0.000 1.166 110 A HN 0.689 nan 8.150 nan 0.000 0.493 111 T N 0.697 115.294 114.554 0.072 0.000 2.848 111 T HA 0.726 4.755 4.350 -0.535 0.000 0.285 111 T C -0.106 174.568 174.700 -0.045 0.000 0.995 111 T CA 0.314 62.379 62.100 -0.058 0.000 0.970 111 T CB 1.127 70.002 68.868 0.011 0.000 0.976 111 T HN 1.737 nan 8.240 nan 0.000 0.441 112 G N 1.672 110.424 108.800 -0.080 0.000 2.559 112 G HA2 0.663 4.302 3.960 -0.535 0.000 0.291 112 G HA3 0.663 4.302 3.960 -0.535 0.000 0.291 112 G C -1.122 173.928 174.900 0.250 0.000 1.424 112 G CA -0.047 45.122 45.100 0.116 0.000 0.786 112 G HN 0.906 nan 8.290 nan 0.000 0.485 113 S N -1.983 113.871 115.700 0.256 0.000 3.319 113 S HA 0.612 4.761 4.470 -0.535 0.000 0.310 113 S C -1.687 173.085 174.600 0.285 0.000 1.223 113 S CA -0.017 58.373 58.200 0.318 0.000 1.189 113 S CB 0.273 63.545 63.200 0.119 0.000 1.514 113 S HN 1.495 nan 8.310 nan 0.000 0.554 114 H N -0.130 119.035 119.070 0.158 0.000 2.747 114 H HA 0.724 4.956 4.556 -0.541 0.000 0.371 114 H C -0.015 175.307 175.328 -0.010 0.000 1.161 114 H CA -0.910 55.184 56.048 0.077 0.000 1.167 114 H CB 0.723 30.558 29.762 0.122 0.000 1.732 114 H HN 0.364 nan 8.280 nan 0.000 0.544 115 L N 0.302 121.534 121.223 0.014 0.000 2.590 115 L HA 0.084 4.103 4.340 -0.535 0.000 0.227 115 L C 0.420 177.323 176.870 0.054 0.000 1.099 115 L CA -0.040 54.768 54.840 -0.054 0.000 0.872 115 L CB 0.005 41.974 42.059 -0.150 0.000 1.088 115 L HN 0.779 nan 8.230 nan 0.000 0.479 116 D N 0.501 120.995 120.400 0.157 0.000 2.339 116 D HA 0.152 4.471 4.640 -0.535 0.000 0.245 116 D C 0.030 176.437 176.300 0.177 0.000 1.115 116 D CA 0.061 54.130 54.000 0.116 0.000 0.917 116 D CB 1.865 42.684 40.800 0.031 0.000 1.192 116 D HN -0.039 nan 8.370 nan 0.000 0.428 117 T N -1.764 112.835 114.554 0.076 0.000 2.831 117 T HA 0.276 4.305 4.350 -0.535 0.000 0.287 117 T C 0.057 174.737 174.700 -0.034 0.000 1.070 117 T CA -0.931 61.203 62.100 0.056 0.000 1.010 117 T CB 1.875 70.773 68.868 0.050 0.000 1.264 117 T HN 0.354 nan 8.240 nan 0.000 0.532 118 Q N 0.560 120.299 119.800 -0.102 0.000 2.396 118 Q HA 0.281 4.300 4.340 -0.535 0.000 0.221 118 Q C -1.658 174.271 176.000 -0.117 0.000 1.025 118 Q CA -2.009 53.682 55.803 -0.188 0.000 0.946 118 Q CB 0.575 29.084 28.738 -0.381 0.000 1.224 118 Q HN 0.469 nan 8.270 nan 0.000 0.539 119 P HA -0.084 nan 4.420 nan 0.000 0.218 119 P C -0.519 176.738 177.300 -0.071 0.000 1.149 119 P CA 1.326 64.375 63.100 -0.084 0.000 0.817 119 P CB 0.419 32.061 31.700 -0.097 0.000 0.785 120 E N -0.444 119.656 120.200 -0.165 0.000 2.235 120 E HA 0.606 4.635 4.350 -0.535 0.000 0.252 120 E C -0.912 175.513 176.600 -0.291 0.000 0.886 120 E CA -0.610 55.599 56.400 -0.320 0.000 0.767 120 E CB 1.711 31.059 29.700 -0.586 0.000 1.205 120 E HN -0.026 nan 8.360 nan 0.000 0.421 121 A N 2.140 124.917 122.820 -0.071 0.000 2.479 121 A HA 0.859 4.859 4.320 -0.535 0.000 0.296 121 A C 0.046 177.700 177.584 0.116 0.000 1.121 121 A CA -0.508 51.531 52.037 0.003 0.000 0.743 121 A CB 1.568 20.575 19.000 0.012 0.000 1.323 121 A HN 0.546 nan 8.150 nan 0.000 0.415 122 G N -0.636 108.227 108.800 0.105 0.000 2.562 122 G HA2 0.459 4.099 3.960 -0.535 0.000 0.275 122 G HA3 0.459 4.099 3.960 -0.535 0.000 0.275 122 G C 0.201 175.081 174.900 -0.034 0.000 1.196 122 G CA -0.503 44.662 45.100 0.108 0.000 0.908 122 G HN 0.732 nan 8.290 nan 0.000 0.524 123 K N -0.535 119.706 120.400 -0.265 0.000 2.418 123 K HA 0.078 4.077 4.320 -0.535 0.000 0.195 123 K C 0.976 177.227 176.600 -0.581 0.000 1.035 123 K CA 0.828 56.784 56.287 -0.552 0.000 1.003 123 K CB 0.168 32.097 32.500 -0.951 0.000 0.793 123 K HN 0.633 nan 8.250 nan 0.000 0.494 124 Y N 0.185 120.443 120.300 -0.070 0.000 2.558 124 Y HA 0.074 4.302 4.550 -0.537 0.000 0.273 124 Y C 0.647 176.437 175.900 -0.183 0.000 1.100 124 Y CA -0.844 57.181 58.100 -0.125 0.000 1.276 124 Y CB 0.156 38.535 38.460 -0.135 0.000 1.196 124 Y HN -0.068 nan 8.280 nan 0.000 0.527 125 D N 0.782 121.201 120.400 0.032 0.000 2.451 125 D HA 0.193 4.512 4.640 -0.535 0.000 0.254 125 D C 1.296 177.516 176.300 -0.135 0.000 1.204 125 D CA 1.809 55.811 54.000 0.005 0.000 0.896 125 D CB 0.571 41.527 40.800 0.260 0.000 1.136 125 D HN 0.554 nan 8.370 nan 0.000 0.499 126 G N 4.060 112.607 108.800 -0.421 0.000 2.708 126 G HA2 -0.399 3.241 3.960 -0.535 0.000 0.229 126 G HA3 -0.399 3.241 3.960 -0.535 0.000 0.229 126 G C 1.490 176.100 174.900 -0.483 0.000 1.236 126 G CA 0.420 45.002 45.100 -0.864 0.000 0.749 126 G HN 0.567 nan 8.290 nan 0.000 0.515 127 I N 0.893 121.269 120.570 -0.324 0.000 2.286 127 I HA -0.125 3.724 4.170 -0.535 0.000 0.248 127 I C 2.655 178.687 176.117 -0.141 0.000 1.115 127 I CA 1.579 62.761 61.300 -0.198 0.000 1.392 127 I CB -0.333 37.572 38.000 -0.158 0.000 1.065 127 I HN 0.375 nan 8.210 nan 0.000 0.418 128 L N 1.251 122.393 121.223 -0.136 0.000 1.990 128 L HA -0.174 3.845 4.340 -0.535 0.000 0.213 128 L C 2.341 179.174 176.870 -0.063 0.000 1.072 128 L CA 2.470 57.263 54.840 -0.078 0.000 0.755 128 L CB -1.370 40.636 42.059 -0.088 0.000 0.889 128 L HN 0.224 nan 8.230 nan 0.000 0.432 129 G N -1.489 107.260 108.800 -0.085 0.000 2.408 129 G HA2 -0.150 3.489 3.960 -0.535 0.000 0.217 129 G HA3 -0.150 3.489 3.960 -0.535 0.000 0.217 129 G C 1.498 176.389 174.900 -0.015 0.000 1.150 129 G CA 0.967 46.054 45.100 -0.021 0.000 0.776 129 G HN 0.362 nan 8.290 nan 0.000 0.542 130 V N 0.882 120.761 119.914 -0.058 0.000 2.307 130 V HA -0.069 3.731 4.120 -0.535 0.000 0.245 130 V C 2.846 178.961 176.094 0.034 0.000 1.045 130 V CA 1.309 63.569 62.300 -0.066 0.000 1.024 130 V CB -0.397 31.302 31.823 -0.207 0.000 0.651 130 V HN 0.316 nan 8.190 nan 0.000 0.449 131 L N -0.076 121.163 121.223 0.027 0.000 2.217 131 L HA -0.032 3.987 4.340 -0.535 0.000 0.211 131 L C 2.704 179.583 176.870 0.015 0.000 1.107 131 L CA 1.088 55.973 54.840 0.076 0.000 0.783 131 L CB -0.742 41.350 42.059 0.056 0.000 0.919 131 L HN 0.348 nan 8.230 nan 0.000 0.442 132 A N 0.673 123.495 122.820 0.005 0.000 1.877 132 A HA -0.144 3.855 4.320 -0.535 0.000 0.216 132 A C 2.419 180.059 177.584 0.093 0.000 1.186 132 A CA 1.780 53.845 52.037 0.046 0.000 0.620 132 A CB -1.270 17.803 19.000 0.121 0.000 0.822 132 A HN 0.418 nan 8.150 nan 0.000 0.443 133 G N -0.300 108.538 108.800 0.064 0.000 2.476 133 G HA2 -0.257 3.382 3.960 -0.535 0.000 0.218 133 G HA3 -0.257 3.382 3.960 -0.535 0.000 0.218 133 G C 1.593 176.507 174.900 0.024 0.000 1.164 133 G CA 1.044 46.171 45.100 0.046 0.000 0.768 133 G HN 0.445 nan 8.290 nan 0.000 0.560 134 L N -0.129 121.136 121.223 0.071 0.000 2.046 134 L HA -0.055 3.964 4.340 -0.535 0.000 0.208 134 L C 2.890 179.717 176.870 -0.071 0.000 1.077 134 L CA 1.400 56.256 54.840 0.027 0.000 0.747 134 L CB -0.210 41.922 42.059 0.122 0.000 0.896 134 L HN 0.167 nan 8.230 nan 0.000 0.432 135 E N -0.417 119.728 120.200 -0.092 0.000 2.153 135 E HA -0.165 3.864 4.350 -0.535 0.000 0.194 135 E C 2.197 178.768 176.600 -0.049 0.000 0.988 135 E CA 0.999 57.274 56.400 -0.209 0.000 0.811 135 E CB -0.210 29.095 29.700 -0.659 0.000 0.746 135 E HN 0.360 nan 8.360 nan 0.000 0.466 136 V N 1.264 121.191 119.914 0.021 0.000 2.295 136 V HA -0.249 3.550 4.120 -0.535 0.000 0.246 136 V C 2.511 178.159 176.094 -0.743 0.000 1.049 136 V CA 1.366 63.487 62.300 -0.299 0.000 1.024 136 V CB -0.487 31.120 31.823 -0.360 0.000 0.648 136 V HN 0.233 nan 8.190 nan 0.000 0.447 137 L N -0.721 120.187 121.223 -0.525 0.000 2.046 137 L HA -0.177 3.843 4.340 -0.535 0.000 0.208 137 L C 2.769 179.425 176.870 -0.356 0.000 1.077 137 L CA 1.661 56.146 54.840 -0.591 0.000 0.747 137 L CB -0.664 41.144 42.059 -0.418 0.000 0.896 137 L HN 0.231 nan 8.230 nan 0.000 0.432 138 R N -0.491 119.890 120.500 -0.198 0.000 2.081 138 R HA -0.133 3.886 4.340 -0.535 0.000 0.235 138 R C 2.332 178.618 176.300 -0.023 0.000 1.131 138 R CA 1.948 57.999 56.100 -0.081 0.000 0.960 138 R CB -0.587 29.668 30.300 -0.075 0.000 0.856 138 R HN 0.300 nan 8.270 nan 0.000 0.436 139 T N 0.676 115.204 114.554 -0.043 0.000 2.788 139 T HA -0.111 3.918 4.350 -0.535 0.000 0.268 139 T C 1.517 176.321 174.700 0.172 0.000 1.044 139 T CA 1.224 63.353 62.100 0.048 0.000 1.139 139 T CB -0.251 68.667 68.868 0.082 0.000 0.867 139 T HN 0.201 nan 8.240 nan 0.000 0.454 140 F N 1.047 120.998 119.950 0.001 0.000 2.102 140 F HA -0.122 4.082 4.527 -0.538 0.000 0.298 140 F C 2.640 178.532 175.800 0.153 0.000 1.105 140 F CA 0.861 58.912 58.000 0.084 0.000 1.239 140 F CB -0.128 38.863 39.000 -0.015 0.000 0.991 140 F HN 0.072 nan 8.300 nan 0.000 0.474 141 K N 0.833 121.422 120.400 0.315 0.000 2.002 141 K HA -0.182 3.817 4.320 -0.535 0.000 0.209 141 K C 1.458 178.163 176.600 0.176 0.000 1.048 141 K CA 1.868 58.311 56.287 0.261 0.000 0.930 141 K CB -0.341 32.284 32.500 0.207 0.000 0.714 141 K HN -0.011 nan 8.250 nan 0.000 0.438 142 D N 0.174 120.655 120.400 0.135 0.000 2.221 142 D HA -0.129 4.191 4.640 -0.535 0.000 0.204 142 D C 1.046 177.413 176.300 0.112 0.000 0.982 142 D CA 0.903 54.964 54.000 0.101 0.000 0.857 142 D CB -0.103 40.742 40.800 0.076 0.000 0.934 142 D HN 0.298 nan 8.370 nan 0.000 0.475 143 N N 0.570 119.362 118.700 0.153 0.000 2.236 143 N HA -0.018 4.401 4.740 -0.535 0.000 0.196 143 N C -0.308 175.303 175.510 0.168 0.000 1.114 143 N CA -0.002 53.139 53.050 0.152 0.000 0.859 143 N CB 0.412 38.997 38.487 0.164 0.000 0.982 143 N HN 0.079 nan 8.380 nan 0.000 0.493 144 N N 0.443 119.246 118.700 0.172 0.000 2.735 144 N HA -0.266 4.153 4.740 -0.535 0.000 0.248 144 N C -0.796 174.803 175.510 0.149 0.000 1.083 144 N CA 0.636 53.770 53.050 0.140 0.000 0.703 144 N CB -1.953 36.585 38.487 0.085 0.000 1.005 144 N HN 0.462 nan 8.380 nan 0.000 0.550 145 Y N 0.565 120.900 120.300 0.060 0.000 2.367 145 Y HA 0.401 4.629 4.550 -0.537 0.000 0.342 145 Y C 0.010 175.843 175.900 -0.112 0.000 0.979 145 Y CA -0.628 57.447 58.100 -0.040 0.000 1.161 145 Y CB 0.960 39.386 38.460 -0.057 0.000 1.155 145 Y HN -0.052 nan 8.280 nan 0.000 0.503 146 V N 9.597 129.224 119.914 -0.477 0.000 2.350 146 V HA 0.311 4.111 4.120 -0.535 0.000 0.276 146 V C -1.973 173.754 176.094 -0.611 0.000 1.028 146 V CA -1.916 60.163 62.300 -0.369 0.000 0.860 146 V CB 0.830 32.503 31.823 -0.249 0.000 0.990 146 V HN 0.710 nan 8.190 nan 0.000 0.453 147 P HA 0.162 nan 4.420 nan 0.000 0.272 147 P C 0.398 177.582 177.300 -0.193 0.000 1.230 147 P CA -0.240 62.693 63.100 -0.278 0.000 0.788 147 P CB 0.951 32.614 31.700 -0.062 0.000 0.949 148 N N 0.036 118.656 118.700 -0.134 0.000 2.244 148 N HA -0.094 4.325 4.740 -0.535 0.000 0.183 148 N C 0.166 175.390 175.510 -0.477 0.000 1.016 148 N CA 1.439 54.335 53.050 -0.257 0.000 0.866 148 N CB -0.184 38.221 38.487 -0.138 0.000 0.980 148 N HN 0.520 nan 8.380 nan 0.000 0.430 149 Y N 0.257 120.565 120.300 0.013 0.000 2.605 149 Y HA 0.259 4.491 4.550 -0.530 0.000 0.343 149 Y C -0.193 175.773 175.900 0.110 0.000 1.036 149 Y CA -1.361 56.771 58.100 0.053 0.000 1.065 149 Y CB 0.806 39.307 38.460 0.068 0.000 1.288 149 Y HN -0.227 nan 8.280 nan 0.000 0.481 150 D N 0.884 121.448 120.400 0.274 0.000 2.506 150 D HA 0.250 4.569 4.640 -0.535 0.000 0.234 150 D C -0.818 175.671 176.300 0.316 0.000 1.143 150 D CA 0.572 54.724 54.000 0.252 0.000 0.871 150 D CB 0.752 41.675 40.800 0.204 0.000 1.190 150 D HN 0.133 nan 8.370 nan 0.000 0.459 151 V N 1.977 122.107 119.914 0.360 0.000 2.604 151 V HA 0.479 4.278 4.120 -0.535 0.000 0.305 151 V C 0.064 176.349 176.094 0.318 0.000 1.043 151 V CA -0.771 61.749 62.300 0.366 0.000 0.888 151 V CB 1.670 33.767 31.823 0.457 0.000 0.995 151 V HN 0.911 nan 8.190 nan 0.000 0.429 152 C N 3.662 123.121 119.300 0.265 0.000 2.712 152 C HA 0.905 5.044 4.460 -0.535 0.000 0.308 152 C C -0.622 174.471 174.990 0.171 0.000 1.201 152 C CA -0.699 58.458 59.018 0.231 0.000 1.554 152 C CB 0.991 28.890 27.740 0.264 0.000 2.117 152 C HN 0.590 nan 8.230 nan 0.000 0.480 153 V N 3.448 123.448 119.914 0.144 0.000 2.394 153 V HA 0.585 4.384 4.120 -0.535 0.000 0.282 153 V C 0.017 176.107 176.094 -0.007 0.000 1.031 153 V CA -0.248 62.116 62.300 0.107 0.000 0.881 153 V CB 1.354 33.301 31.823 0.208 0.000 0.982 153 V HN 0.848 nan 8.190 nan 0.000 0.451 154 V N 5.412 125.207 119.914 -0.198 0.000 2.459 154 V HA 0.452 4.251 4.120 -0.535 0.000 0.295 154 V C -0.151 175.572 176.094 -0.617 0.000 1.029 154 V CA -0.663 61.234 62.300 -0.671 0.000 0.874 154 V CB 1.915 33.071 31.823 -1.112 0.000 0.985 154 V HN 0.598 nan 8.190 nan 0.000 0.438 155 V N 3.913 123.411 119.914 -0.692 0.000 2.328 155 V HA 0.350 4.149 4.120 -0.535 0.000 0.278 155 V C -0.646 175.172 176.094 -0.461 0.000 1.021 155 V CA -0.649 61.350 62.300 -0.502 0.000 0.838 155 V CB 0.806 32.323 31.823 -0.509 0.000 0.999 155 V HN 0.885 nan 8.190 nan 0.000 0.447 156 W N 4.015 125.249 121.300 -0.111 0.000 2.315 156 W HA 0.494 4.831 4.660 -0.539 0.000 0.316 156 W C 0.134 176.695 176.519 0.069 0.000 1.211 156 W CA -0.599 56.726 57.345 -0.034 0.000 1.201 156 W CB 0.699 30.150 29.460 -0.015 0.000 1.184 156 W HN 0.539 nan 8.180 nan 0.000 0.544 157 F N 4.056 124.134 119.950 0.213 0.000 2.459 157 F HA 0.103 4.309 4.527 -0.536 0.000 0.346 157 F C 1.075 176.967 175.800 0.154 0.000 1.128 157 F CA -0.639 57.445 58.000 0.140 0.000 1.268 157 F CB 0.415 39.486 39.000 0.119 0.000 1.161 157 F HN 0.534 nan 8.300 nan 0.000 0.583 158 N N 3.222 121.350 118.700 -0.953 0.000 2.696 158 N HA -0.266 4.154 4.740 -0.535 0.000 0.271 158 N C 1.025 176.370 175.510 -0.276 0.000 0.997 158 N CA 1.059 53.684 53.050 -0.709 0.000 0.801 158 N CB -0.515 37.385 38.487 -0.979 0.000 0.913 158 N HN 0.801 nan 8.380 nan 0.000 0.557 159 E N 0.424 120.502 120.200 -0.204 0.000 2.107 159 E HA -0.157 3.872 4.350 -0.535 0.000 0.191 159 E C 0.780 177.253 176.600 -0.211 0.000 0.982 159 E CA 0.909 57.189 56.400 -0.201 0.000 0.809 159 E CB 0.166 29.691 29.700 -0.292 0.000 0.756 159 E HN 0.601 nan 8.360 nan 0.000 0.459 160 E N -0.297 119.764 120.200 -0.233 0.000 2.208 160 E HA -0.069 3.960 4.350 -0.535 0.000 0.193 160 E C 1.145 177.788 176.600 0.072 0.000 0.988 160 E CA 0.889 57.221 56.400 -0.113 0.000 0.828 160 E CB -0.157 29.466 29.700 -0.127 0.000 0.763 160 E HN 0.441 nan 8.360 nan 0.000 0.478 161 G N 0.658 109.515 108.800 0.095 0.000 2.221 161 G HA2 -0.314 3.325 3.960 -0.535 0.000 0.265 161 G HA3 -0.314 3.325 3.960 -0.535 0.000 0.265 161 G C 0.872 175.902 174.900 0.217 0.000 1.041 161 G CA 0.827 46.098 45.100 0.286 0.000 0.807 161 G HN 0.486 nan 8.290 nan 0.000 0.502 162 A N -0.331 122.524 122.820 0.057 0.000 1.919 162 A HA 0.465 4.464 4.320 -0.535 0.000 0.211 162 A C 2.077 179.613 177.584 -0.080 0.000 1.310 162 A CA 1.637 53.651 52.037 -0.039 0.000 0.651 162 A CB -0.173 18.772 19.000 -0.093 0.000 0.996 162 A HN 0.476 nan 8.150 nan 0.000 0.479 163 R N -1.717 118.704 120.500 -0.132 0.000 2.115 163 R HA 0.057 4.076 4.340 -0.535 0.000 0.226 163 R C -0.847 175.141 176.300 -0.520 0.000 1.100 163 R CA 0.705 56.602 56.100 -0.338 0.000 0.980 163 R CB -0.071 29.969 30.300 -0.433 0.000 0.875 163 R HN 0.390 nan 8.270 nan 0.000 0.445 164 F N -0.317 119.661 119.950 0.048 0.000 2.477 164 F HA 0.441 4.646 4.527 -0.536 0.000 0.335 164 F C 0.208 176.080 175.800 0.120 0.000 1.130 164 F CA -1.193 56.859 58.000 0.087 0.000 0.948 164 F CB 1.891 40.958 39.000 0.112 0.000 1.154 164 F HN -0.099 nan 8.300 nan 0.000 0.439 165 A N 3.542 126.534 122.820 0.287 0.000 3.004 165 A HA 0.349 4.348 4.320 -0.535 0.000 0.254 165 A C 0.297 178.166 177.584 0.474 0.000 1.857 165 A CA 0.260 52.488 52.037 0.318 0.000 1.460 165 A CB -0.880 18.238 19.000 0.196 0.000 0.963 165 A HN 0.596 nan 8.150 nan 0.000 0.624 166 R N 0.377 121.134 120.500 0.428 0.000 2.659 166 R HA 0.284 4.304 4.340 -0.535 0.000 0.290 166 R C -0.356 175.990 176.300 0.077 0.000 1.253 166 R CA 0.305 56.537 56.100 0.220 0.000 1.010 166 R CB 0.326 30.716 30.300 0.149 0.000 1.236 166 R HN 0.388 nan 8.270 nan 0.000 0.413 167 S N 1.934 117.531 115.700 -0.172 0.000 2.585 167 S HA 0.241 4.390 4.470 -0.535 0.000 0.273 167 S C 0.365 174.891 174.600 -0.124 0.000 1.339 167 S CA 0.306 58.419 58.200 -0.144 0.000 1.028 167 S CB 0.666 63.713 63.200 -0.255 0.000 0.906 167 S HN 0.982 nan 8.310 nan 0.000 0.528 168 C N 1.946 121.191 119.300 -0.091 0.000 4.235 168 C HA -0.139 4.001 4.460 -0.535 0.000 0.301 168 C C 1.772 176.745 174.990 -0.027 0.000 1.409 168 C CA 0.580 59.553 59.018 -0.075 0.000 2.024 168 C CB -3.458 24.223 27.740 -0.099 0.000 1.286 168 C HN 1.055 nan 8.230 nan 0.000 0.746 169 T N 0.806 115.360 114.554 -0.000 0.000 2.622 169 T HA -0.089 3.941 4.350 -0.535 0.000 0.266 169 T C 2.039 176.848 174.700 0.183 0.000 1.047 169 T CA 2.178 64.324 62.100 0.077 0.000 1.159 169 T CB -0.255 68.658 68.868 0.075 0.000 0.863 169 T HN 0.876 nan 8.240 nan 0.000 0.422 170 G N 1.385 110.355 108.800 0.282 0.000 2.421 170 G HA2 -0.221 3.418 3.960 -0.535 0.000 0.216 170 G HA3 -0.221 3.418 3.960 -0.535 0.000 0.216 170 G C 1.950 177.101 174.900 0.419 0.000 1.171 170 G CA 1.445 46.807 45.100 0.437 0.000 0.775 170 G HN 0.628 nan 8.290 nan 0.000 0.543 171 S N 0.328 116.145 115.700 0.194 0.000 2.402 171 S HA -0.048 4.102 4.470 -0.535 0.000 0.229 171 S C 2.395 177.030 174.600 0.058 0.000 1.021 171 S CA 1.669 59.753 58.200 -0.193 0.000 0.974 171 S CB -0.331 62.333 63.200 -0.894 0.000 0.800 171 S HN 0.196 nan 8.310 nan 0.000 0.484 172 S N 1.256 116.998 115.700 0.070 0.000 2.383 172 S HA 0.001 4.150 4.470 -0.535 0.000 0.227 172 S C 1.915 176.617 174.600 0.170 0.000 1.026 172 S CA 1.174 59.427 58.200 0.089 0.000 0.981 172 S CB -0.496 62.724 63.200 0.034 0.000 0.818 172 S HN 0.459 nan 8.310 nan 0.000 0.472 173 V N -0.023 120.017 119.914 0.211 0.000 2.358 173 V HA -0.163 3.636 4.120 -0.535 0.000 0.246 173 V C 1.823 178.126 176.094 0.349 0.000 1.047 173 V CA 1.621 64.052 62.300 0.218 0.000 1.035 173 V CB -0.697 31.230 31.823 0.174 0.000 0.658 173 V HN 0.704 nan 8.190 nan 0.000 0.452 174 W N 0.744 122.196 121.300 0.252 0.000 2.342 174 W HA -0.223 4.107 4.660 -0.549 0.000 0.297 174 W C 2.738 179.419 176.519 0.269 0.000 1.213 174 W CA 1.822 59.356 57.345 0.315 0.000 1.251 174 W CB -0.125 29.619 29.460 0.475 0.000 1.136 174 W HN 0.181 nan 8.180 nan 0.000 0.526 175 S N -1.435 114.456 115.700 0.319 0.000 2.562 175 S HA -0.046 4.103 4.470 -0.535 0.000 0.221 175 S C 0.435 175.122 174.600 0.145 0.000 0.975 175 S CA 0.983 59.221 58.200 0.063 0.000 0.918 175 S CB -0.657 62.688 63.200 0.242 0.000 0.772 175 S HN 0.555 nan 8.310 nan 0.000 0.531 176 H N -0.749 118.380 119.070 0.099 0.000 3.109 176 H HA -0.173 4.065 4.556 -0.530 0.000 0.245 176 H C 0.413 175.779 175.328 0.064 0.000 1.187 176 H CA 0.707 56.803 56.048 0.081 0.000 1.136 176 H CB -1.573 28.260 29.762 0.118 0.000 1.243 176 H HN 0.468 nan 8.280 nan 0.000 0.328 177 D N 0.514 121.014 120.400 0.167 0.000 2.317 177 D HA 0.092 4.412 4.640 -0.535 0.000 0.211 177 D C 0.374 176.700 176.300 0.044 0.000 0.966 177 D CA 0.499 54.545 54.000 0.076 0.000 0.876 177 D CB 0.455 41.276 40.800 0.035 0.000 0.927 177 D HN 0.215 nan 8.370 nan 0.000 0.519 178 L N -0.197 121.062 121.223 0.058 0.000 2.455 178 L HA 0.434 4.453 4.340 -0.535 0.000 0.264 178 L C -0.871 176.006 176.870 0.013 0.000 0.968 178 L CA -0.699 54.160 54.840 0.031 0.000 0.827 178 L CB 1.881 43.962 42.059 0.037 0.000 1.317 178 L HN -0.252 nan 8.230 nan 0.000 0.407 179 S N 2.489 118.180 115.700 -0.016 0.000 2.565 179 S HA 0.212 4.361 4.470 -0.535 0.000 0.276 179 S C 1.084 175.637 174.600 -0.079 0.000 1.326 179 S CA -0.246 57.921 58.200 -0.055 0.000 1.045 179 S CB 0.585 63.756 63.200 -0.049 0.000 0.918 179 S HN 0.745 nan 8.310 nan 0.000 0.505 180 L N 4.696 125.835 121.223 -0.139 0.000 2.042 180 L HA -0.062 3.957 4.340 -0.535 0.000 0.210 180 L C 2.000 178.666 176.870 -0.339 0.000 1.076 180 L CA 2.089 56.752 54.840 -0.295 0.000 0.749 180 L CB -0.655 41.200 42.059 -0.341 0.000 0.893 180 L HN 0.769 nan 8.230 nan 0.000 0.432 181 E N -0.572 119.546 120.200 -0.137 0.000 2.150 181 E HA -0.223 3.806 4.350 -0.535 0.000 0.193 181 E C 2.101 178.733 176.600 0.052 0.000 0.985 181 E CA 1.221 57.627 56.400 0.011 0.000 0.814 181 E CB -0.118 29.598 29.700 0.026 0.000 0.752 181 E HN 0.645 nan 8.360 nan 0.000 0.466 182 E N 0.174 120.384 120.200 0.016 0.000 2.072 182 E HA -0.134 3.895 4.350 -0.535 0.000 0.190 182 E C 1.960 178.596 176.600 0.060 0.000 0.982 182 E CA 0.858 57.283 56.400 0.042 0.000 0.803 182 E CB -0.050 29.668 29.700 0.028 0.000 0.755 182 E HN 0.244 nan 8.360 nan 0.000 0.453 183 A N 0.551 123.388 122.820 0.029 0.000 1.877 183 A HA -0.190 3.809 4.320 -0.535 0.000 0.216 183 A C 1.946 179.604 177.584 0.122 0.000 1.186 183 A CA 1.328 53.396 52.037 0.052 0.000 0.620 183 A CB -0.967 18.044 19.000 0.017 0.000 0.822 183 A HN 0.403 nan 8.150 nan 0.000 0.443 184 Y N 0.134 120.464 120.300 0.049 0.000 2.241 184 Y HA -0.131 4.099 4.550 -0.533 0.000 0.286 184 Y C 2.593 178.521 175.900 0.047 0.000 1.166 184 Y CA 0.656 58.796 58.100 0.066 0.000 1.203 184 Y CB -1.095 37.435 38.460 0.118 0.000 0.977 184 Y HN 0.326 nan 8.280 nan 0.000 0.529 185 G N -1.053 107.867 108.800 0.200 0.000 3.042 185 G HA2 0.135 3.774 3.960 -0.535 0.000 0.212 185 G HA3 0.135 3.774 3.960 -0.535 0.000 0.212 185 G C 0.432 175.411 174.900 0.132 0.000 1.166 185 G CA -0.325 44.859 45.100 0.139 0.000 0.767 185 G HN 0.127 nan 8.290 nan 0.000 0.546 186 L N 1.855 123.147 121.223 0.114 0.000 2.540 186 L HA 0.166 4.185 4.340 -0.535 0.000 0.276 186 L C 0.305 177.365 176.870 0.316 0.000 1.212 186 L CA 0.056 54.999 54.840 0.171 0.000 0.893 186 L CB 0.718 42.838 42.059 0.102 0.000 1.138 186 L HN 0.063 nan 8.230 nan 0.000 0.491 187 M N 2.268 122.098 119.600 0.384 0.000 2.363 187 M HA 0.264 4.423 4.480 -0.535 0.000 0.343 187 M C 0.205 176.741 176.300 0.393 0.000 1.165 187 M CA -0.607 54.930 55.300 0.396 0.000 1.046 187 M CB 1.637 34.364 32.600 0.212 0.000 1.648 187 M HN 0.587 nan 8.290 nan 0.000 0.452 188 S N 1.467 117.290 115.700 0.205 0.000 2.562 188 S HA 0.462 4.611 4.470 -0.535 0.000 0.281 188 S C -0.072 174.451 174.600 -0.129 0.000 1.333 188 S CA -0.890 57.147 58.200 -0.272 0.000 1.052 188 S CB 0.239 63.249 63.200 -0.317 0.000 0.884 188 S HN 0.468 nan 8.310 nan 0.000 0.506 189 V N 2.580 122.382 119.914 -0.187 0.000 2.427 189 V HA 0.689 4.488 4.120 -0.535 0.000 0.286 189 V C 1.199 177.229 176.094 -0.107 0.000 1.034 189 V CA 0.153 62.392 62.300 -0.102 0.000 0.893 189 V CB 0.144 31.914 31.823 -0.089 0.000 0.982 189 V HN 1.487 nan 8.190 nan 0.000 0.452 190 G N 3.714 112.469 108.800 -0.074 0.000 2.142 190 G HA2 -0.175 3.465 3.960 -0.535 0.000 0.225 190 G HA3 -0.175 3.465 3.960 -0.535 0.000 0.225 190 G C -0.229 174.636 174.900 -0.059 0.000 1.015 190 G CA 0.046 45.105 45.100 -0.068 0.000 0.716 190 G HN 0.698 nan 8.290 nan 0.000 0.508 191 E N -1.098 119.072 120.200 -0.049 0.000 2.256 191 E HA 0.448 4.477 4.350 -0.535 0.000 0.267 191 E C 0.424 177.012 176.600 -0.020 0.000 0.892 191 E CA -0.807 55.574 56.400 -0.032 0.000 0.775 191 E CB 1.583 31.266 29.700 -0.028 0.000 1.207 191 E HN 0.029 nan 8.360 nan 0.000 0.420 192 D N 1.130 121.521 120.400 -0.014 0.000 2.219 192 D HA -0.084 4.236 4.640 -0.535 0.000 0.205 192 D C -0.137 176.163 176.300 -0.000 0.000 0.970 192 D CA 1.281 55.274 54.000 -0.012 0.000 0.851 192 D CB 0.423 41.217 40.800 -0.010 0.000 0.943 192 D HN -0.034 nan 8.370 nan 0.000 0.488 193 K N 0.652 121.057 120.400 0.008 0.000 2.604 193 K HA 0.267 4.267 4.320 -0.535 0.000 0.247 193 K C -2.731 173.888 176.600 0.032 0.000 0.956 193 K CA -1.844 54.456 56.287 0.021 0.000 0.896 193 K CB 1.849 34.364 32.500 0.024 0.000 1.131 193 K HN 0.006 nan 8.250 nan 0.000 0.440 194 P HA 0.144 nan 4.420 nan 0.000 0.274 194 P C -1.010 176.348 177.300 0.096 0.000 1.231 194 P CA -0.144 62.992 63.100 0.060 0.000 0.790 194 P CB 0.815 32.554 31.700 0.066 0.000 0.951 195 E N -0.213 120.072 120.200 0.142 0.000 2.317 195 E HA 0.479 4.508 4.350 -0.535 0.000 0.270 195 E C -0.566 176.228 176.600 0.323 0.000 0.885 195 E CA -0.993 55.520 56.400 0.188 0.000 0.760 195 E CB 1.454 31.252 29.700 0.163 0.000 1.227 195 E HN 0.367 nan 8.360 nan 0.000 0.434 196 S N 1.347 117.206 115.700 0.265 0.000 2.596 196 S HA 0.039 4.189 4.470 -0.535 0.000 0.260 196 S C 1.261 175.990 174.600 0.216 0.000 1.336 196 S CA -0.386 57.970 58.200 0.260 0.000 0.993 196 S CB 1.150 64.448 63.200 0.163 0.000 0.923 196 S HN 0.465 nan 8.310 nan 0.000 0.567 197 V N 1.223 121.072 119.914 -0.108 0.000 2.287 197 V HA -0.174 3.625 4.120 -0.535 0.000 0.248 197 V C 2.019 178.089 176.094 -0.040 0.000 1.053 197 V CA 2.398 64.515 62.300 -0.305 0.000 1.027 197 V CB -1.416 30.201 31.823 -0.344 0.000 0.646 197 V HN 0.924 nan 8.190 nan 0.000 0.447 198 Y N 0.940 121.174 120.300 -0.110 0.000 2.081 198 Y HA -0.325 3.904 4.550 -0.535 0.000 0.280 198 Y C 2.560 178.368 175.900 -0.153 0.000 1.163 198 Y CA 2.348 60.269 58.100 -0.298 0.000 1.135 198 Y CB -0.291 37.838 38.460 -0.551 0.000 0.970 198 Y HN 0.302 nan 8.280 nan 0.000 0.498 199 D N -0.814 119.674 120.400 0.148 0.000 2.123 199 D HA -0.169 4.150 4.640 -0.535 0.000 0.196 199 D C 2.271 178.609 176.300 0.063 0.000 0.992 199 D CA 1.659 55.731 54.000 0.121 0.000 0.833 199 D CB -0.176 40.711 40.800 0.145 0.000 0.954 199 D HN 0.366 nan 8.370 nan 0.000 0.455 200 S N -0.241 115.531 115.700 0.120 0.000 2.356 200 S HA -0.096 4.054 4.470 -0.535 0.000 0.223 200 S C 2.180 176.815 174.600 0.058 0.000 1.032 200 S CA 0.618 58.914 58.200 0.160 0.000 1.005 200 S CB -0.234 63.182 63.200 0.359 0.000 0.867 200 S HN 0.306 nan 8.310 nan 0.000 0.449 201 L N 0.894 122.074 121.223 -0.071 0.000 2.093 201 L HA -0.066 3.954 4.340 -0.535 0.000 0.208 201 L C 2.638 179.405 176.870 -0.172 0.000 1.085 201 L CA 0.939 55.684 54.840 -0.159 0.000 0.755 201 L CB -0.345 41.510 42.059 -0.341 0.000 0.904 201 L HN 0.149 nan 8.230 nan 0.000 0.435 202 K N 0.208 120.440 120.400 -0.280 0.000 2.097 202 K HA -0.110 3.890 4.320 -0.535 0.000 0.205 202 K C 1.847 178.401 176.600 -0.077 0.000 1.050 202 K CA 1.021 57.166 56.287 -0.237 0.000 0.938 202 K CB -0.308 32.045 32.500 -0.245 0.000 0.718 202 K HN 0.268 nan 8.250 nan 0.000 0.442 203 N N 1.228 119.916 118.700 -0.020 0.000 2.104 203 N HA -0.154 4.265 4.740 -0.535 0.000 0.190 203 N C 1.796 177.333 175.510 0.045 0.000 1.024 203 N CA 1.505 54.572 53.050 0.027 0.000 0.853 203 N CB -0.158 38.364 38.487 0.058 0.000 1.008 203 N HN 0.439 nan 8.380 nan 0.000 0.424 204 I N -4.124 116.491 120.570 0.075 0.000 3.728 204 I HA 0.337 4.186 4.170 -0.535 0.000 0.307 204 I C 0.924 177.107 176.117 0.109 0.000 1.276 204 I CA 0.375 61.761 61.300 0.143 0.000 1.285 204 I CB -0.129 38.014 38.000 0.238 0.000 1.038 204 I HN 0.017 nan 8.210 nan 0.000 0.445 205 G N 1.377 110.170 108.800 -0.013 0.000 2.171 205 G HA2 -0.305 3.334 3.960 -0.535 0.000 0.238 205 G HA3 -0.305 3.334 3.960 -0.535 0.000 0.238 205 G C -0.133 174.550 174.900 -0.362 0.000 1.039 205 G CA 0.144 45.138 45.100 -0.176 0.000 0.759 205 G HN 0.577 nan 8.290 nan 0.000 0.501 206 Y N -0.226 120.024 120.300 -0.083 0.000 2.734 206 Y HA 0.416 4.646 4.550 -0.533 0.000 0.278 206 Y C 1.010 176.831 175.900 -0.131 0.000 1.108 206 Y CA -0.869 57.182 58.100 -0.082 0.000 1.211 206 Y CB 0.614 39.037 38.460 -0.062 0.000 1.182 206 Y HN 0.231 nan 8.280 nan 0.000 0.547 207 I N 1.491 122.004 120.570 -0.095 0.000 2.294 207 I HA 0.208 4.057 4.170 -0.535 0.000 0.295 207 I C 1.011 177.116 176.117 -0.020 0.000 1.098 207 I CA 0.058 61.300 61.300 -0.096 0.000 1.277 207 I CB 0.002 37.848 38.000 -0.256 0.000 1.434 207 I HN 0.265 nan 8.210 nan 0.000 0.498 208 G N 4.621 113.450 108.800 0.049 0.000 2.535 208 G HA2 0.255 3.894 3.960 -0.535 0.000 0.303 208 G HA3 0.255 3.894 3.960 -0.535 0.000 0.303 208 G C 0.352 175.294 174.900 0.071 0.000 1.237 208 G CA -0.295 44.840 45.100 0.059 0.000 0.986 208 G HN 0.519 nan 8.290 nan 0.000 0.494 209 D N -0.763 119.673 120.400 0.060 0.000 2.271 209 D HA 0.034 4.354 4.640 -0.535 0.000 0.206 209 D C 1.853 178.191 176.300 0.062 0.000 0.967 209 D CA 0.819 54.853 54.000 0.057 0.000 0.867 209 D CB -0.029 40.794 40.800 0.038 0.000 0.960 209 D HN 0.486 nan 8.370 nan 0.000 0.509 210 T N 0.301 114.897 114.554 0.070 0.000 2.916 210 T HA 0.277 4.306 4.350 -0.535 0.000 0.303 210 T C -2.688 172.058 174.700 0.077 0.000 1.025 210 T CA -1.559 60.577 62.100 0.059 0.000 1.142 210 T CB 1.332 70.227 68.868 0.045 0.000 0.947 210 T HN -0.238 nan 8.240 nan 0.000 0.544 211 P HA 0.292 nan 4.420 nan 0.000 0.268 211 P C -0.415 176.953 177.300 0.112 0.000 1.205 211 P CA -0.406 62.730 63.100 0.060 0.000 0.771 211 P CB 0.296 32.006 31.700 0.017 0.000 0.858 212 A N 2.071 124.973 122.820 0.138 0.000 3.118 212 A HA 0.414 4.413 4.320 -0.535 0.000 0.256 212 A C 0.347 178.067 177.584 0.227 0.000 1.667 212 A CA 0.318 52.502 52.037 0.245 0.000 1.338 212 A CB -1.044 18.073 19.000 0.195 0.000 1.127 212 A HN 0.405 nan 8.150 nan 0.000 0.634 213 S N -0.200 115.579 115.700 0.131 0.000 2.566 213 S HA 0.402 4.551 4.470 -0.535 0.000 0.273 213 S C 0.439 174.698 174.600 -0.567 0.000 1.157 213 S CA -0.478 57.649 58.200 -0.121 0.000 0.938 213 S CB 0.518 63.711 63.200 -0.011 0.000 1.087 213 S HN 0.890 nan 8.310 nan 0.000 0.474 214 Y N 3.905 123.427 120.300 -1.297 0.000 2.403 214 Y HA 0.221 4.459 4.550 -0.521 0.000 0.291 214 Y C 1.526 177.035 175.900 -0.651 0.000 1.143 214 Y CA 1.270 58.465 58.100 -1.507 0.000 1.257 214 Y CB -0.300 36.852 38.460 -2.180 0.000 0.984 214 Y HN 0.604 nan 8.280 nan 0.000 0.550 215 K N 0.184 119.875 120.400 -1.182 0.000 2.296 215 K HA -0.053 3.946 4.320 -0.535 0.000 0.200 215 K C 1.539 177.943 176.600 -0.327 0.000 1.048 215 K CA 1.241 57.096 56.287 -0.719 0.000 0.966 215 K CB 0.082 32.153 32.500 -0.715 0.000 0.754 215 K HN 0.453 nan 8.250 nan 0.000 0.466 216 E N -0.035 120.011 120.200 -0.257 0.000 2.290 216 E HA -0.009 4.020 4.350 -0.535 0.000 0.199 216 E C 0.122 176.681 176.600 -0.067 0.000 0.912 216 E CA 0.337 56.663 56.400 -0.124 0.000 0.924 216 E CB 0.129 29.775 29.700 -0.089 0.000 0.901 216 E HN 0.034 nan 8.360 nan 0.000 0.487 217 N N 2.095 120.770 118.700 -0.042 0.000 2.800 217 N HA 0.083 4.502 4.740 -0.535 0.000 0.240 217 N C -1.240 174.363 175.510 0.155 0.000 1.096 217 N CA 0.017 53.066 53.050 -0.001 0.000 0.877 217 N CB 0.466 38.914 38.487 -0.066 0.000 1.138 217 N HN -0.078 nan 8.380 nan 0.000 0.509 218 E N 2.115 122.382 120.200 0.113 0.000 2.277 218 E HA 0.429 4.458 4.350 -0.535 0.000 0.274 218 E C 0.086 176.844 176.600 0.263 0.000 1.022 218 E CA -0.663 55.864 56.400 0.211 0.000 0.853 218 E CB 1.733 31.501 29.700 0.113 0.000 1.086 218 E HN 0.573 nan 8.360 nan 0.000 0.397 219 I N -1.701 119.099 120.570 0.384 0.000 2.892 219 I HA 0.425 4.275 4.170 -0.535 0.000 0.306 219 I C -0.054 176.227 176.117 0.274 0.000 1.078 219 I CA -0.724 60.772 61.300 0.327 0.000 1.032 219 I CB 2.116 40.339 38.000 0.371 0.000 1.229 219 I HN 0.355 nan 8.210 nan 0.000 0.435 220 D N 2.106 122.647 120.400 0.235 0.000 2.216 220 D HA 0.417 4.737 4.640 -0.535 0.000 0.208 220 D C 0.338 176.721 176.300 0.137 0.000 0.960 220 D CA 1.016 55.141 54.000 0.208 0.000 0.861 220 D CB 0.596 41.552 40.800 0.261 0.000 0.985 220 D HN 0.832 nan 8.370 nan 0.000 0.493 221 A N -1.286 121.571 122.820 0.061 0.000 2.586 221 A HA 0.481 4.481 4.320 -0.535 0.000 0.290 221 A C -1.708 175.827 177.584 -0.082 0.000 1.086 221 A CA -0.654 51.267 52.037 -0.193 0.000 0.665 221 A CB 1.124 19.688 19.000 -0.726 0.000 1.279 221 A HN 0.226 nan 8.150 nan 0.000 0.423 222 H N 0.377 119.216 119.070 -0.385 0.000 3.018 222 H HA 0.572 4.756 4.556 -0.620 0.000 0.334 222 H C -2.049 173.023 175.328 -0.426 0.000 0.983 222 H CA -0.220 55.694 56.048 -0.223 0.000 1.363 222 H CB 0.767 30.489 29.762 -0.066 0.000 1.668 222 H HN 0.458 nan 8.280 nan 0.000 0.513 223 F N 2.626 122.322 119.950 -0.423 0.000 2.443 223 F HA 0.296 4.599 4.527 -0.374 0.000 0.335 223 F C 0.359 175.900 175.800 -0.432 0.000 1.104 223 F CA -0.612 57.172 58.000 -0.360 0.000 1.013 223 F CB 1.932 40.793 39.000 -0.231 0.000 1.136 223 F HN 0.481 nan 8.300 nan 0.000 0.470 224 E N 3.363 123.485 120.200 -0.131 0.000 2.244 224 E HA 0.408 4.437 4.350 -0.535 0.000 0.260 224 E C -1.795 174.806 176.600 0.002 0.000 0.884 224 E CA -1.008 55.349 56.400 -0.072 0.000 0.777 224 E CB 1.658 31.349 29.700 -0.016 0.000 1.197 224 E HN 0.586 nan 8.360 nan 0.000 0.416 225 L N 5.130 126.376 121.223 0.038 0.000 2.349 225 L HA 0.414 4.434 4.340 -0.535 0.000 0.275 225 L C -1.105 175.846 176.870 0.135 0.000 1.115 225 L CA 0.154 55.037 54.840 0.071 0.000 0.820 225 L CB 0.869 42.956 42.059 0.047 0.000 1.135 225 L HN 0.634 nan 8.230 nan 0.000 0.445 226 H N 4.137 123.262 119.070 0.091 0.000 3.037 226 H HA 0.395 4.631 4.556 -0.534 0.000 0.355 226 H C -0.902 174.444 175.328 0.030 0.000 1.263 226 H CA -0.579 55.523 56.048 0.090 0.000 1.129 226 H CB 1.902 31.734 29.762 0.116 0.000 1.861 226 H HN 0.743 nan 8.280 nan 0.000 0.546 227 I N -0.290 120.199 120.570 -0.135 0.000 2.696 227 I HA 0.134 3.983 4.170 -0.535 0.000 0.284 227 I C 1.473 177.343 176.117 -0.411 0.000 1.129 227 I CA -0.115 61.077 61.300 -0.181 0.000 1.410 227 I CB 0.890 38.779 38.000 -0.186 0.000 1.399 227 I HN 0.641 nan 8.210 nan 0.000 0.579 228 E N 2.948 122.750 120.200 -0.664 0.000 2.077 228 E HA -0.260 3.769 4.350 -0.535 0.000 0.193 228 E C 0.798 177.010 176.600 -0.647 0.000 0.989 228 E CA 1.969 57.699 56.400 -1.117 0.000 0.800 228 E CB 0.034 29.413 29.700 -0.536 0.000 0.746 228 E HN 0.917 nan 8.360 nan 0.000 0.452 229 Q N -2.273 117.336 119.800 -0.319 0.000 2.282 229 Q HA -0.190 3.829 4.340 -0.535 0.000 0.182 229 Q C 0.155 176.053 176.000 -0.169 0.000 0.609 229 Q CA 0.776 56.472 55.803 -0.178 0.000 1.397 229 Q CB -1.514 27.149 28.738 -0.126 0.000 1.458 229 Q HN 0.381 nan 8.270 nan 0.000 0.852 230 G N -0.613 108.069 108.800 -0.197 0.000 2.788 230 G HA2 0.577 4.216 3.960 -0.535 0.000 0.293 230 G HA3 0.577 4.216 3.960 -0.535 0.000 0.293 230 G C -2.558 172.263 174.900 -0.131 0.000 1.305 230 G CA -0.701 44.308 45.100 -0.152 0.000 1.005 230 G HN -0.096 nan 8.290 nan 0.000 0.496 231 P HA 0.141 nan 4.420 nan 0.000 0.251 231 P C 1.678 178.929 177.300 -0.081 0.000 1.223 231 P CA 0.005 63.055 63.100 -0.083 0.000 0.796 231 P CB 0.491 32.152 31.700 -0.066 0.000 1.068 232 I N 0.032 120.543 120.570 -0.098 0.000 2.127 232 I HA -0.258 3.591 4.170 -0.535 0.000 0.241 232 I C 2.489 178.566 176.117 -0.066 0.000 1.075 232 I CA 1.554 62.801 61.300 -0.088 0.000 1.334 232 I CB -0.739 37.190 38.000 -0.119 0.000 1.040 232 I HN -0.128 nan 8.210 nan 0.000 0.405 233 L N 0.152 121.334 121.223 -0.067 0.000 2.093 233 L HA -0.194 3.825 4.340 -0.535 0.000 0.208 233 L C 2.613 179.450 176.870 -0.055 0.000 1.085 233 L CA 1.294 56.100 54.840 -0.056 0.000 0.755 233 L CB -0.599 41.425 42.059 -0.058 0.000 0.904 233 L HN 0.332 nan 8.230 nan 0.000 0.435 234 E N 0.446 120.611 120.200 -0.059 0.000 2.047 234 E HA -0.240 3.789 4.350 -0.535 0.000 0.191 234 E C 1.605 178.184 176.600 -0.034 0.000 0.987 234 E CA 1.407 57.779 56.400 -0.046 0.000 0.799 234 E CB 0.128 29.801 29.700 -0.044 0.000 0.752 234 E HN 0.383 nan 8.360 nan 0.000 0.449 235 D N 0.678 121.055 120.400 -0.037 0.000 2.182 235 D HA -0.151 4.168 4.640 -0.535 0.000 0.201 235 D C 1.078 177.364 176.300 -0.022 0.000 0.986 235 D CA 1.126 55.108 54.000 -0.029 0.000 0.847 235 D CB -0.048 40.732 40.800 -0.033 0.000 0.942 235 D HN 0.403 nan 8.370 nan 0.000 0.467 236 E N -0.134 120.052 120.200 -0.024 0.000 2.476 236 E HA 0.082 4.111 4.350 -0.535 0.000 0.196 236 E C -0.513 176.080 176.600 -0.012 0.000 1.029 236 E CA -0.234 56.157 56.400 -0.015 0.000 0.896 236 E CB -0.128 29.563 29.700 -0.015 0.000 1.012 236 E HN 0.236 nan 8.360 nan 0.000 0.475 237 N N 2.361 121.051 118.700 -0.016 0.000 2.714 237 N HA -0.159 4.260 4.740 -0.535 0.000 0.253 237 N C -1.042 174.458 175.510 -0.016 0.000 1.024 237 N CA 0.674 53.716 53.050 -0.013 0.000 0.726 237 N CB -0.467 38.019 38.487 -0.002 0.000 0.908 237 N HN 0.062 nan 8.380 nan 0.000 0.542 238 K N -0.039 120.340 120.400 -0.034 0.000 2.164 238 K HA 0.611 4.610 4.320 -0.535 0.000 0.258 238 K C 0.886 177.429 176.600 -0.095 0.000 0.951 238 K CA -0.194 56.062 56.287 -0.052 0.000 0.844 238 K CB 1.756 34.226 32.500 -0.050 0.000 1.099 238 K HN 0.142 nan 8.250 nan 0.000 0.435 239 A N 2.841 125.569 122.820 -0.152 0.000 1.984 239 A HA 0.141 4.140 4.320 -0.535 0.000 0.214 239 A C 0.643 178.030 177.584 -0.327 0.000 1.173 239 A CA 0.918 52.803 52.037 -0.253 0.000 0.673 239 A CB 0.246 19.022 19.000 -0.374 0.000 0.830 239 A HN 0.519 nan 8.150 nan 0.000 0.453 240 I N -1.030 119.343 120.570 -0.328 0.000 2.619 240 I HA 0.462 4.311 4.170 -0.535 0.000 0.292 240 I C -0.104 175.914 176.117 -0.165 0.000 1.100 240 I CA -0.346 60.776 61.300 -0.296 0.000 1.043 240 I CB 1.347 39.066 38.000 -0.469 0.000 1.239 240 I HN 0.097 nan 8.210 nan 0.000 0.420 241 G N 6.039 114.799 108.800 -0.068 0.000 2.422 241 G HA2 0.672 4.311 3.960 -0.535 0.000 0.317 241 G HA3 0.672 4.311 3.960 -0.535 0.000 0.317 241 G C -0.593 174.257 174.900 -0.082 0.000 1.210 241 G CA -0.388 44.698 45.100 -0.024 0.000 0.930 241 G HN 0.457 nan 8.290 nan 0.000 0.468 242 I N 2.846 123.359 120.570 -0.094 0.000 2.308 242 I HA 0.081 3.930 4.170 -0.535 0.000 0.293 242 I C 0.100 176.174 176.117 -0.071 0.000 1.078 242 I CA -0.463 60.786 61.300 -0.085 0.000 1.292 242 I CB 1.255 39.222 38.000 -0.055 0.000 1.423 242 I HN 0.039 nan 8.210 nan 0.000 0.493 243 V N 5.657 125.492 119.914 -0.131 0.000 2.455 243 V HA 0.069 3.869 4.120 -0.535 0.000 0.273 243 V C 1.302 177.498 176.094 0.171 0.000 1.045 243 V CA -0.007 62.229 62.300 -0.107 0.000 0.976 243 V CB 0.795 32.405 31.823 -0.356 0.000 0.993 243 V HN 0.898 nan 8.190 nan 0.000 0.475 244 T N 0.685 115.333 114.554 0.156 0.000 3.014 244 T HA 0.496 4.525 4.350 -0.535 0.000 0.250 244 T C 0.720 175.422 174.700 0.004 0.000 1.060 244 T CA 0.464 62.659 62.100 0.158 0.000 1.040 244 T CB 0.595 69.520 68.868 0.096 0.000 0.971 244 T HN 1.078 nan 8.240 nan 0.000 0.497 245 G N 0.005 108.718 108.800 -0.146 0.000 2.441 245 G HA2 0.513 4.153 3.960 -0.535 0.000 0.294 245 G HA3 0.513 4.153 3.960 -0.535 0.000 0.294 245 G C -2.246 172.470 174.900 -0.307 0.000 1.393 245 G CA -0.521 44.278 45.100 -0.502 0.000 0.796 245 G HN 0.275 nan 8.290 nan 0.000 0.494 246 V N 0.862 120.591 119.914 -0.309 0.000 2.709 246 V HA 0.489 4.289 4.120 -0.535 0.000 0.308 246 V C 0.312 176.381 176.094 -0.041 0.000 1.062 246 V CA -0.829 61.446 62.300 -0.041 0.000 0.901 246 V CB 1.517 33.327 31.823 -0.021 0.000 1.003 246 V HN 1.136 nan 8.190 nan 0.000 0.425 247 Q N 3.733 123.573 119.800 0.067 0.000 2.474 247 Q HA 0.579 4.598 4.340 -0.535 0.000 0.256 247 Q C 0.100 176.140 176.000 0.067 0.000 1.048 247 Q CA -0.030 55.751 55.803 -0.038 0.000 0.922 247 Q CB 0.923 29.659 28.738 -0.003 0.000 1.288 247 Q HN 0.922 nan 8.270 nan 0.000 0.484 248 A N 2.251 125.090 122.820 0.032 0.000 2.388 248 A HA 0.511 4.510 4.320 -0.535 0.000 0.257 248 A C -0.981 176.729 177.584 0.210 0.000 1.095 248 A CA -0.376 51.694 52.037 0.055 0.000 0.791 248 A CB -0.072 18.923 19.000 -0.008 0.000 1.029 248 A HN 0.759 nan 8.150 nan 0.000 0.489 249 Y N -0.451 119.856 120.300 0.012 0.000 2.625 249 Y HA 0.749 4.973 4.550 -0.543 0.000 0.338 249 Y C -0.901 175.039 175.900 0.066 0.000 1.123 249 Y CA -1.337 56.808 58.100 0.076 0.000 1.046 249 Y CB 1.430 39.944 38.460 0.089 0.000 1.299 249 Y HN 0.654 nan 8.280 nan 0.000 0.464 250 N N 0.784 119.679 118.700 0.326 0.000 2.369 250 N HA 0.441 4.860 4.740 -0.535 0.000 0.287 250 N C -2.437 173.415 175.510 0.571 0.000 1.067 250 N CA -0.421 52.785 53.050 0.260 0.000 0.888 250 N CB 1.347 39.956 38.487 0.204 0.000 1.616 250 N HN 0.622 nan 8.380 nan 0.000 0.482 251 W N 2.110 123.516 121.300 0.177 0.000 2.529 251 W HA 0.547 4.891 4.660 -0.526 0.000 0.321 251 W C -0.271 176.334 176.519 0.142 0.000 1.047 251 W CA -0.500 56.949 57.345 0.174 0.000 1.216 251 W CB 1.313 30.862 29.460 0.148 0.000 1.357 251 W HN 0.413 nan 8.180 nan 0.000 0.489 252 Q N 1.623 121.624 119.800 0.336 0.000 2.421 252 Q HA 0.419 4.439 4.340 -0.535 0.000 0.280 252 Q C -0.961 175.106 176.000 0.111 0.000 1.085 252 Q CA -1.138 54.797 55.803 0.220 0.000 0.807 252 Q CB 3.728 32.612 28.738 0.243 0.000 1.405 252 Q HN 0.330 nan 8.270 nan 0.000 0.419 253 K N 1.674 122.111 120.400 0.061 0.000 2.358 253 K HA 0.489 4.488 4.320 -0.535 0.000 0.260 253 K C -1.517 175.034 176.600 -0.082 0.000 0.956 253 K CA -0.422 55.845 56.287 -0.034 0.000 0.834 253 K CB 1.406 33.907 32.500 0.003 0.000 1.102 253 K HN 0.361 nan 8.250 nan 0.000 0.431 254 V N 3.502 123.233 119.914 -0.305 0.000 2.427 254 V HA 0.314 4.113 4.120 -0.535 0.000 0.286 254 V C -0.388 175.547 176.094 -0.265 0.000 1.034 254 V CA -0.440 61.673 62.300 -0.312 0.000 0.893 254 V CB 1.830 33.262 31.823 -0.651 0.000 0.982 254 V HN 0.840 nan 8.190 nan 0.000 0.452 255 T N 4.601 119.124 114.554 -0.053 0.000 2.786 255 T HA 0.496 4.525 4.350 -0.535 0.000 0.283 255 T C -0.386 174.278 174.700 -0.060 0.000 0.992 255 T CA -0.336 61.718 62.100 -0.076 0.000 0.954 255 T CB 1.407 70.224 68.868 -0.085 0.000 0.934 255 T HN 0.316 nan 8.240 nan 0.000 0.440 256 V N 5.090 124.960 119.914 -0.073 0.000 2.394 256 V HA 0.316 4.116 4.120 -0.535 0.000 0.282 256 V C -0.066 175.933 176.094 -0.158 0.000 1.031 256 V CA -0.822 61.478 62.300 0.000 0.000 0.881 256 V CB 0.775 32.644 31.823 0.077 0.000 0.982 256 V HN 0.829 nan 8.190 nan 0.000 0.451 257 H N 3.620 122.754 119.070 0.106 0.000 2.504 257 H HA 0.613 4.848 4.556 -0.535 0.000 0.322 257 H C 0.364 175.732 175.328 0.067 0.000 1.055 257 H CA 0.125 56.219 56.048 0.076 0.000 1.231 257 H CB 2.086 31.886 29.762 0.063 0.000 1.417 257 H HN 0.826 nan 8.280 nan 0.000 0.472 258 G N 1.538 110.425 108.800 0.146 0.000 3.252 258 G HA2 0.468 4.108 3.960 -0.535 0.000 0.181 258 G HA3 0.468 4.108 3.960 -0.535 0.000 0.181 258 G C -0.993 173.962 174.900 0.091 0.000 1.187 258 G CA -0.431 44.732 45.100 0.104 0.000 0.886 258 G HN 0.385 nan 8.290 nan 0.000 0.615 259 V N 0.621 120.574 119.914 0.064 0.000 2.483 259 V HA 0.624 4.423 4.120 -0.535 0.000 0.297 259 V C 0.711 176.828 176.094 0.038 0.000 1.027 259 V CA -0.473 61.858 62.300 0.052 0.000 0.855 259 V CB 1.119 32.968 31.823 0.043 0.000 0.995 259 V HN 0.982 nan 8.190 nan 0.000 0.424 260 G N 3.250 112.071 108.800 0.035 0.000 2.365 260 G HA2 0.589 4.228 3.960 -0.535 0.000 0.249 260 G HA3 0.589 4.228 3.960 -0.535 0.000 0.249 260 G C -0.084 174.825 174.900 0.016 0.000 1.288 260 G CA 0.714 45.827 45.100 0.021 0.000 0.887 260 G HN 1.299 nan 8.290 nan 0.000 0.524 261 A N 2.247 125.069 122.820 0.004 0.000 2.599 261 A HA 0.608 4.607 4.320 -0.535 0.000 0.290 261 A C -0.694 176.896 177.584 0.010 0.000 1.101 261 A CA -0.786 51.261 52.037 0.016 0.000 0.674 261 A CB 0.924 19.935 19.000 0.018 0.000 1.277 261 A HN 0.823 nan 8.150 nan 0.000 0.419 262 H N 1.112 120.156 119.070 -0.044 0.000 2.929 262 H HA 0.350 4.586 4.556 -0.534 0.000 0.317 262 H C 1.341 176.619 175.328 -0.084 0.000 1.031 262 H CA 0.838 56.853 56.048 -0.056 0.000 1.466 262 H CB 1.515 31.247 29.762 -0.051 0.000 1.482 262 H HN 0.743 nan 8.280 nan 0.000 0.561 263 A N 3.888 126.689 122.820 -0.032 0.000 2.067 263 A HA -0.061 3.938 4.320 -0.535 0.000 0.219 263 A C 2.236 179.851 177.584 0.051 0.000 1.158 263 A CA 1.274 53.294 52.037 -0.028 0.000 0.661 263 A CB -0.256 18.683 19.000 -0.103 0.000 0.801 263 A HN 0.778 nan 8.150 nan 0.000 0.452 264 G N -1.427 107.579 108.800 0.343 0.000 2.719 264 G HA2 0.125 3.764 3.960 -0.535 0.000 0.211 264 G HA3 0.125 3.764 3.960 -0.535 0.000 0.211 264 G C 1.332 176.194 174.900 -0.063 0.000 1.140 264 G CA 1.415 46.586 45.100 0.118 0.000 0.790 264 G HN 0.656 nan 8.290 nan 0.000 0.529 265 T N -2.619 111.864 114.554 -0.117 0.000 3.003 265 T HA 0.186 4.215 4.350 -0.535 0.000 0.261 265 T C 0.648 175.274 174.700 -0.124 0.000 1.003 265 T CA 0.018 62.003 62.100 -0.193 0.000 0.917 265 T CB 0.463 69.133 68.868 -0.330 0.000 1.084 265 T HN -0.053 nan 8.240 nan 0.000 0.522 266 T N 5.762 120.258 114.554 -0.096 0.000 2.723 266 T HA 0.432 4.462 4.350 -0.535 0.000 0.297 266 T C -2.490 172.101 174.700 -0.182 0.000 0.925 266 T CA -1.098 60.942 62.100 -0.100 0.000 1.030 266 T CB 1.176 70.006 68.868 -0.064 0.000 0.905 266 T HN 0.261 nan 8.240 nan 0.000 0.502 267 P HA 0.139 nan 4.420 nan 0.000 0.274 267 P C 0.262 177.496 177.300 -0.111 0.000 1.246 267 P CA -0.681 62.324 63.100 -0.158 0.000 0.795 267 P CB 1.085 32.763 31.700 -0.037 0.000 1.006 268 W N 1.377 122.682 121.300 0.008 0.000 2.305 268 W HA -0.212 4.127 4.660 -0.535 0.000 0.308 268 W C 2.639 179.164 176.519 0.009 0.000 1.226 268 W CA 1.481 58.831 57.345 0.008 0.000 1.253 268 W CB -0.860 28.603 29.460 0.005 0.000 1.146 268 W HN 0.438 nan 8.180 nan 0.000 0.507 269 R N 0.443 121.080 120.500 0.229 0.000 2.285 269 R HA -0.027 3.992 4.340 -0.535 0.000 0.213 269 R C 1.294 177.648 176.300 0.091 0.000 1.068 269 R CA 1.313 57.496 56.100 0.139 0.000 1.004 269 R CB -0.777 29.585 30.300 0.104 0.000 0.873 269 R HN 0.286 nan 8.270 nan 0.000 0.467 270 L N 0.116 121.382 121.223 0.071 0.000 2.731 270 L HA 0.287 4.306 4.340 -0.535 0.000 0.240 270 L C 0.451 177.347 176.870 0.043 0.000 1.120 270 L CA -0.433 54.434 54.840 0.044 0.000 0.913 270 L CB 0.162 42.233 42.059 0.020 0.000 1.213 270 L HN 0.039 nan 8.230 nan 0.000 0.515 271 R N 1.731 122.265 120.500 0.057 0.000 2.543 271 R HA 0.193 4.212 4.340 -0.535 0.000 0.277 271 R C -0.206 176.136 176.300 0.069 0.000 1.074 271 R CA 0.169 56.300 56.100 0.051 0.000 1.076 271 R CB 0.541 30.876 30.300 0.058 0.000 0.993 271 R HN 0.008 nan 8.270 nan 0.000 0.459 272 K N 2.344 122.778 120.400 0.056 0.000 2.679 272 K HA 0.088 4.087 4.320 -0.535 0.000 0.188 272 K C -1.067 175.567 176.600 0.056 0.000 1.055 272 K CA -0.471 55.853 56.287 0.063 0.000 1.006 272 K CB 0.935 33.472 32.500 0.063 0.000 1.317 272 K HN 0.427 nan 8.250 nan 0.000 0.584 273 D N 1.484 121.919 120.400 0.060 0.000 2.339 273 D HA 0.168 4.487 4.640 -0.535 0.000 0.241 273 D C 0.845 177.167 176.300 0.036 0.000 1.183 273 D CA -0.133 53.894 54.000 0.045 0.000 0.859 273 D CB 1.504 42.338 40.800 0.057 0.000 1.067 273 D HN 0.511 nan 8.370 nan 0.000 0.484 274 A N 4.059 126.896 122.820 0.029 0.000 2.014 274 A HA -0.120 3.880 4.320 -0.535 0.000 0.218 274 A C 1.803 179.385 177.584 -0.003 0.000 1.163 274 A CA 0.589 52.638 52.037 0.021 0.000 0.652 274 A CB -0.164 18.849 19.000 0.022 0.000 0.808 274 A HN 0.562 nan 8.150 nan 0.000 0.449 275 L N -1.046 120.170 121.223 -0.011 0.000 2.162 275 L HA 0.098 4.118 4.340 -0.535 0.000 0.205 275 L C 2.083 178.919 176.870 -0.056 0.000 1.086 275 L CA 1.292 56.108 54.840 -0.040 0.000 0.778 275 L CB -0.517 41.523 42.059 -0.031 0.000 0.928 275 L HN 0.324 nan 8.230 nan 0.000 0.446 276 L N -0.752 120.459 121.223 -0.020 0.000 2.012 276 L HA -0.206 3.813 4.340 -0.535 0.000 0.210 276 L C 2.441 179.285 176.870 -0.044 0.000 1.073 276 L CA 2.155 56.987 54.840 -0.013 0.000 0.748 276 L CB -0.712 41.373 42.059 0.042 0.000 0.891 276 L HN 0.393 nan 8.230 nan 0.000 0.431 277 M N -0.671 118.906 119.600 -0.037 0.000 2.065 277 M HA -0.210 3.950 4.480 -0.535 0.000 0.259 277 M C 2.363 178.575 176.300 -0.147 0.000 1.069 277 M CA 2.259 57.521 55.300 -0.063 0.000 1.110 277 M CB -0.756 31.828 32.600 -0.027 0.000 1.328 277 M HN 0.317 nan 8.290 nan 0.000 0.405 278 S N -0.221 115.373 115.700 -0.177 0.000 2.382 278 S HA -0.126 4.023 4.470 -0.535 0.000 0.228 278 S C 1.948 176.261 174.600 -0.478 0.000 1.027 278 S CA 1.477 59.446 58.200 -0.385 0.000 0.991 278 S CB -0.524 62.455 63.200 -0.368 0.000 0.823 278 S HN 0.597 nan 8.310 nan 0.000 0.469 279 S N 1.618 117.150 115.700 -0.281 0.000 2.368 279 S HA -0.097 4.052 4.470 -0.535 0.000 0.225 279 S C 1.831 176.333 174.600 -0.163 0.000 1.030 279 S CA 1.124 59.199 58.200 -0.208 0.000 0.999 279 S CB -0.206 62.921 63.200 -0.122 0.000 0.844 279 S HN 0.504 nan 8.310 nan 0.000 0.459 280 K N 0.711 121.031 120.400 -0.135 0.000 2.097 280 K HA 0.051 4.050 4.320 -0.535 0.000 0.205 280 K C 2.165 178.712 176.600 -0.088 0.000 1.050 280 K CA 1.156 57.391 56.287 -0.087 0.000 0.938 280 K CB -0.238 32.227 32.500 -0.060 0.000 0.718 280 K HN 0.328 nan 8.250 nan 0.000 0.442 281 M N 0.398 119.883 119.600 -0.191 0.000 2.132 281 M HA -0.135 4.024 4.480 -0.535 0.000 0.263 281 M C 2.106 178.373 176.300 -0.055 0.000 1.065 281 M CA 1.501 56.666 55.300 -0.226 0.000 1.122 281 M CB -0.221 31.962 32.600 -0.695 0.000 1.365 281 M HN 0.098 nan 8.290 nan 0.000 0.411 282 I N -0.662 119.799 120.570 -0.181 0.000 2.179 282 I HA -0.251 3.598 4.170 -0.535 0.000 0.242 282 I C 2.236 178.374 176.117 0.034 0.000 1.088 282 I CA 1.023 62.302 61.300 -0.035 0.000 1.357 282 I CB -0.297 37.622 38.000 -0.135 0.000 1.051 282 I HN 0.054 nan 8.210 nan 0.000 0.409 283 V N 0.931 120.841 119.914 -0.005 0.000 2.343 283 V HA -0.286 3.513 4.120 -0.535 0.000 0.247 283 V C 2.662 178.769 176.094 0.022 0.000 1.051 283 V CA 1.971 64.281 62.300 0.018 0.000 1.036 283 V CB -1.037 30.785 31.823 -0.001 0.000 0.654 283 V HN 0.494 nan 8.190 nan 0.000 0.451 284 A N -0.004 122.836 122.820 0.033 0.000 1.898 284 A HA -0.058 3.941 4.320 -0.535 0.000 0.216 284 A C 2.413 180.008 177.584 0.017 0.000 1.181 284 A CA 1.928 53.999 52.037 0.057 0.000 0.620 284 A CB -0.729 18.345 19.000 0.123 0.000 0.819 284 A HN 0.556 nan 8.150 nan 0.000 0.442 285 A N -0.980 121.808 122.820 -0.052 0.000 1.930 285 A HA -0.071 3.928 4.320 -0.535 0.000 0.217 285 A C 2.443 179.813 177.584 -0.357 0.000 1.175 285 A CA 2.017 53.866 52.037 -0.314 0.000 0.627 285 A CB -0.883 17.636 19.000 -0.803 0.000 0.815 285 A HN 0.497 nan 8.150 nan 0.000 0.443 286 S N -0.500 115.083 115.700 -0.196 0.000 2.356 286 S HA -0.191 3.958 4.470 -0.535 0.000 0.223 286 S C 1.924 176.591 174.600 0.112 0.000 1.032 286 S CA 1.689 59.970 58.200 0.135 0.000 1.005 286 S CB -0.341 62.980 63.200 0.202 0.000 0.867 286 S HN 0.675 nan 8.310 nan 0.000 0.449 287 E N 0.236 120.475 120.200 0.065 0.000 2.106 287 E HA -0.072 3.957 4.350 -0.535 0.000 0.192 287 E C 2.064 178.713 176.600 0.082 0.000 0.984 287 E CA 1.110 57.548 56.400 0.064 0.000 0.806 287 E CB -0.214 29.510 29.700 0.040 0.000 0.750 287 E HN 0.549 nan 8.360 nan 0.000 0.458 288 I N 1.341 121.966 120.570 0.091 0.000 2.179 288 I HA -0.285 3.565 4.170 -0.535 0.000 0.242 288 I C 2.618 178.891 176.117 0.259 0.000 1.088 288 I CA 1.043 62.432 61.300 0.148 0.000 1.357 288 I CB -0.330 37.723 38.000 0.089 0.000 1.051 288 I HN 0.065 nan 8.210 nan 0.000 0.409 289 A N 0.035 123.025 122.820 0.283 0.000 1.865 289 A HA -0.276 3.723 4.320 -0.535 0.000 0.217 289 A C 2.270 180.014 177.584 0.266 0.000 1.191 289 A CA 1.636 53.880 52.037 0.345 0.000 0.623 289 A CB -0.739 18.497 19.000 0.393 0.000 0.826 289 A HN 0.458 nan 8.150 nan 0.000 0.444 290 Q N -1.146 118.767 119.800 0.189 0.000 2.135 290 Q HA -0.221 3.799 4.340 -0.535 0.000 0.204 290 Q C 2.379 178.436 176.000 0.096 0.000 0.981 290 Q CA 1.705 57.587 55.803 0.132 0.000 0.856 290 Q CB -0.200 28.594 28.738 0.092 0.000 0.902 290 Q HN 0.663 nan 8.270 nan 0.000 0.425 291 R N -0.342 120.195 120.500 0.061 0.000 2.096 291 R HA -0.131 3.888 4.340 -0.535 0.000 0.235 291 R C 0.960 177.168 176.300 -0.152 0.000 1.127 291 R CA 1.229 57.288 56.100 -0.068 0.000 0.968 291 R CB 0.051 30.266 30.300 -0.142 0.000 0.861 291 R HN 0.353 nan 8.270 nan 0.000 0.440 292 H N 0.164 119.287 119.070 0.088 0.000 2.524 292 H HA 0.204 4.439 4.556 -0.535 0.000 0.280 292 H C -0.183 175.272 175.328 0.213 0.000 1.018 292 H CA 0.036 56.140 56.048 0.095 0.000 1.165 292 H CB 0.334 30.112 29.762 0.028 0.000 1.411 292 H HN 0.217 nan 8.280 nan 0.000 0.569 293 N N -0.065 118.787 118.700 0.254 0.000 2.725 293 N HA -0.142 4.277 4.740 -0.535 0.000 0.249 293 N C 0.499 176.167 175.510 0.263 0.000 1.103 293 N CA 1.016 54.202 53.050 0.227 0.000 0.707 293 N CB -1.254 37.351 38.487 0.195 0.000 1.043 293 N HN 0.583 nan 8.380 nan 0.000 0.553 294 G N -0.682 108.344 108.800 0.376 0.000 2.795 294 G HA2 0.808 4.447 3.960 -0.535 0.000 0.267 294 G HA3 0.808 4.447 3.960 -0.535 0.000 0.267 294 G C -0.255 174.804 174.900 0.265 0.000 1.362 294 G CA -0.686 44.636 45.100 0.371 0.000 1.048 294 G HN 0.097 nan 8.290 nan 0.000 0.547 295 L N -0.576 120.808 121.223 0.268 0.000 2.370 295 L HA 0.628 4.647 4.340 -0.535 0.000 0.266 295 L C -1.307 175.703 176.870 0.234 0.000 1.002 295 L CA -0.741 54.221 54.840 0.204 0.000 0.818 295 L CB 2.406 44.538 42.059 0.121 0.000 1.325 295 L HN 0.500 nan 8.230 nan 0.000 0.418 296 F N 0.839 120.773 119.950 -0.027 0.000 2.565 296 F HA 0.760 4.966 4.527 -0.535 0.000 0.313 296 F C -0.927 174.770 175.800 -0.172 0.000 1.091 296 F CA -0.131 57.721 58.000 -0.247 0.000 0.915 296 F CB 2.314 41.088 39.000 -0.377 0.000 1.208 296 F HN 0.347 nan 8.300 nan 0.000 0.453 297 T N 4.488 118.218 114.554 -1.374 0.000 3.032 297 T HA 0.286 4.315 4.350 -0.535 0.000 0.312 297 T C -1.718 172.285 174.700 -1.161 0.000 1.078 297 T CA -0.556 60.911 62.100 -1.055 0.000 1.028 297 T CB 1.034 69.616 68.868 -0.477 0.000 1.091 297 T HN 0.803 nan 8.240 nan 0.000 0.457 298 C N 2.828 121.656 119.300 -0.788 0.000 2.251 298 C HA 0.761 4.900 4.460 -0.535 0.000 0.323 298 C C 1.537 176.396 174.990 -0.219 0.000 1.241 298 C CA 0.014 58.833 59.018 -0.331 0.000 1.601 298 C CB -1.044 26.681 27.740 -0.024 0.000 2.251 298 C HN 1.144 nan 8.230 nan 0.000 0.488 299 G N 4.910 113.586 108.800 -0.206 0.000 2.939 299 G HA2 0.293 3.932 3.960 -0.535 0.000 0.216 299 G HA3 0.293 3.932 3.960 -0.535 0.000 0.216 299 G C 0.207 175.034 174.900 -0.123 0.000 1.125 299 G CA 0.146 45.142 45.100 -0.172 0.000 0.766 299 G HN 0.673 nan 8.290 nan 0.000 0.541 300 I N 0.722 121.238 120.570 -0.090 0.000 2.498 300 I HA 0.576 4.425 4.170 -0.535 0.000 0.290 300 I C -1.409 174.727 176.117 0.031 0.000 1.032 300 I CA -0.871 60.401 61.300 -0.047 0.000 1.073 300 I CB 2.620 40.578 38.000 -0.070 0.000 1.251 300 I HN -0.081 nan 8.210 nan 0.000 0.426 301 I N 5.368 125.957 120.570 0.031 0.000 2.692 301 I HA 0.407 4.256 4.170 -0.535 0.000 0.293 301 I C -1.953 174.196 176.117 0.053 0.000 1.200 301 I CA -0.243 61.101 61.300 0.073 0.000 1.036 301 I CB 2.211 40.232 38.000 0.036 0.000 1.258 301 I HN 0.492 nan 8.210 nan 0.000 0.421 302 D N 7.231 127.673 120.400 0.070 0.000 2.855 302 D HA 0.507 4.826 4.640 -0.535 0.000 0.241 302 D C -1.037 175.309 176.300 0.077 0.000 1.277 302 D CA -0.267 53.768 54.000 0.058 0.000 0.918 302 D CB 2.371 43.184 40.800 0.022 0.000 1.462 302 D HN 0.556 nan 8.370 nan 0.000 0.559 303 A N 2.503 125.395 122.820 0.120 0.000 2.304 303 A HA 0.615 4.614 4.320 -0.535 0.000 0.323 303 A C -0.167 177.508 177.584 0.152 0.000 1.195 303 A CA -0.565 51.542 52.037 0.117 0.000 0.826 303 A CB 1.096 20.154 19.000 0.097 0.000 1.184 303 A HN 0.378 nan 8.150 nan 0.000 0.496 304 K N 2.745 123.201 120.400 0.093 0.000 2.259 304 K HA 0.498 4.497 4.320 -0.535 0.000 0.249 304 K C -2.109 174.531 176.600 0.067 0.000 0.942 304 K CA -1.870 54.470 56.287 0.089 0.000 0.816 304 K CB 2.225 34.759 32.500 0.056 0.000 1.155 304 K HN 0.401 nan 8.250 nan 0.000 0.428 305 P HA -0.081 nan 4.420 nan 0.000 0.245 305 P C -0.886 176.513 177.300 0.166 0.000 1.212 305 P CA 0.249 63.400 63.100 0.085 0.000 0.774 305 P CB 0.009 31.739 31.700 0.050 0.000 0.999 306 Y N -0.307 119.983 120.300 -0.017 0.000 2.924 306 Y HA -0.137 4.092 4.550 -0.535 0.000 0.085 306 Y C -0.816 175.068 175.900 -0.026 0.000 2.077 306 Y CA 0.616 58.704 58.100 -0.020 0.000 1.050 306 Y CB -1.712 36.740 38.460 -0.014 0.000 1.711 306 Y HN 0.152 nan 8.280 nan 0.000 0.318 307 S N 2.803 118.397 115.700 -0.177 0.000 2.542 307 S HA 0.522 4.671 4.470 -0.535 0.000 0.276 307 S C 0.206 174.687 174.600 -0.199 0.000 1.148 307 S CA -0.358 57.743 58.200 -0.165 0.000 0.886 307 S CB 1.255 64.406 63.200 -0.082 0.000 1.109 307 S HN 0.569 nan 8.310 nan 0.000 0.458 308 V N 3.383 123.186 119.914 -0.185 0.000 2.324 308 V HA -0.159 3.640 4.120 -0.535 0.000 0.250 308 V C 1.720 177.730 176.094 -0.140 0.000 1.060 308 V CA 2.390 64.595 62.300 -0.158 0.000 1.042 308 V CB -0.813 30.937 31.823 -0.120 0.000 0.650 308 V HN 0.914 nan 8.190 nan 0.000 0.450 309 N N -0.414 118.194 118.700 -0.153 0.000 2.273 309 N HA 0.212 4.631 4.740 -0.535 0.000 0.231 309 N C -0.244 175.119 175.510 -0.245 0.000 1.134 309 N CA 0.019 52.950 53.050 -0.199 0.000 0.856 309 N CB -0.059 38.286 38.487 -0.237 0.000 1.068 309 N HN 0.462 nan 8.380 nan 0.000 0.510 310 I N 0.968 121.438 120.570 -0.167 0.000 2.389 310 I HA 0.345 4.194 4.170 -0.535 0.000 0.288 310 I C 0.032 176.095 176.117 -0.089 0.000 0.999 310 I CA -1.059 60.163 61.300 -0.129 0.000 1.129 310 I CB 1.881 39.828 38.000 -0.089 0.000 1.288 310 I HN -0.166 nan 8.210 nan 0.000 0.444 311 I N 8.289 128.816 120.570 -0.071 0.000 2.752 311 I HA 0.010 3.859 4.170 -0.535 0.000 0.286 311 I C -1.995 174.110 176.117 -0.021 0.000 1.180 311 I CA -1.130 60.144 61.300 -0.043 0.000 1.404 311 I CB -0.087 37.892 38.000 -0.034 0.000 1.389 311 I HN 0.222 nan 8.210 nan 0.000 0.549 312 P HA -0.007 nan 4.420 nan 0.000 0.263 312 P C 0.770 178.081 177.300 0.019 0.000 1.195 312 P CA 0.231 63.334 63.100 0.005 0.000 0.762 312 P CB 0.761 32.464 31.700 0.005 0.000 0.799 313 G N 2.408 111.226 108.800 0.030 0.000 2.838 313 G HA2 -0.004 3.636 3.960 -0.535 0.000 0.210 313 G HA3 -0.004 3.636 3.960 -0.535 0.000 0.210 313 G C 0.144 175.073 174.900 0.048 0.000 1.153 313 G CA 0.231 45.359 45.100 0.047 0.000 0.778 313 G HN 0.539 nan 8.290 nan 0.000 0.539 314 E N -0.129 120.084 120.200 0.022 0.000 2.311 314 E HA 0.453 4.483 4.350 -0.535 0.000 0.281 314 E C -1.951 174.638 176.600 -0.018 0.000 0.905 314 E CA -0.407 55.973 56.400 -0.033 0.000 0.778 314 E CB 2.642 32.330 29.700 -0.021 0.000 1.240 314 E HN -0.101 nan 8.360 nan 0.000 0.410 315 V N 2.948 122.844 119.914 -0.029 0.000 2.577 315 V HA 0.437 4.236 4.120 -0.535 0.000 0.303 315 V C -0.481 175.657 176.094 0.073 0.000 1.042 315 V CA -0.706 61.618 62.300 0.040 0.000 0.872 315 V CB 1.899 33.759 31.823 0.062 0.000 0.998 315 V HN 0.715 nan 8.190 nan 0.000 0.423 316 S N 4.574 120.328 115.700 0.089 0.000 2.501 316 S HA 0.954 5.103 4.470 -0.535 0.000 0.301 316 S C -0.842 173.879 174.600 0.201 0.000 1.096 316 S CA -0.655 57.593 58.200 0.079 0.000 1.063 316 S CB 1.808 65.014 63.200 0.011 0.000 1.042 316 S HN 0.906 nan 8.310 nan 0.000 0.494 317 F N -1.370 118.573 119.950 -0.010 0.000 2.654 317 F HA 0.786 4.992 4.527 -0.535 0.000 0.308 317 F C -0.520 175.290 175.800 0.017 0.000 1.108 317 F CA -0.997 56.997 58.000 -0.009 0.000 0.957 317 F CB 1.088 40.080 39.000 -0.012 0.000 1.309 317 F HN 0.662 nan 8.300 nan 0.000 0.446 318 T N 1.386 115.990 114.554 0.084 0.000 2.907 318 T HA 0.768 4.797 4.350 -0.535 0.000 0.284 318 T C -0.762 173.975 174.700 0.061 0.000 1.004 318 T CA -0.809 61.275 62.100 -0.026 0.000 1.063 318 T CB 1.487 70.278 68.868 -0.129 0.000 0.992 318 T HN 0.774 nan 8.240 nan 0.000 0.483 319 L N 2.271 123.543 121.223 0.081 0.000 2.349 319 L HA 0.527 4.546 4.340 -0.535 0.000 0.278 319 L C -0.712 176.213 176.870 0.092 0.000 0.996 319 L CA -0.795 54.179 54.840 0.222 0.000 0.825 319 L CB 1.773 44.167 42.059 0.559 0.000 1.243 319 L HN 0.747 nan 8.230 nan 0.000 0.412 320 D N 3.649 123.947 120.400 -0.170 0.000 2.460 320 D HA 0.385 4.704 4.640 -0.535 0.000 0.232 320 D C -1.310 175.005 176.300 0.026 0.000 1.079 320 D CA -0.238 53.755 54.000 -0.012 0.000 0.864 320 D CB 0.844 41.520 40.800 -0.207 0.000 1.048 320 D HN 0.213 nan 8.370 nan 0.000 0.523 321 F N 2.975 123.138 119.950 0.355 0.000 2.436 321 F HA 0.492 4.697 4.527 -0.537 0.000 0.340 321 F C 0.919 176.896 175.800 0.294 0.000 1.113 321 F CA -0.632 57.565 58.000 0.328 0.000 1.022 321 F CB 1.401 40.565 39.000 0.274 0.000 1.128 321 F HN -0.016 nan 8.300 nan 0.000 0.466 322 R N 2.468 123.232 120.500 0.440 0.000 2.725 322 R HA 0.498 4.517 4.340 -0.535 0.000 0.277 322 R C -1.590 174.906 176.300 0.327 0.000 0.987 322 R CA -1.032 55.274 56.100 0.344 0.000 0.901 322 R CB 2.767 33.217 30.300 0.250 0.000 1.207 322 R HN 0.656 nan 8.270 nan 0.000 0.463 323 H N 2.480 121.632 119.070 0.136 0.000 3.112 323 H HA 0.141 4.376 4.556 -0.535 0.000 0.347 323 H C -2.258 173.023 175.328 -0.078 0.000 1.188 323 H CA -1.499 54.580 56.048 0.052 0.000 1.240 323 H CB 2.861 32.647 29.762 0.041 0.000 1.920 323 H HN 0.271 nan 8.280 nan 0.000 0.535 324 P HA -0.128 nan 4.420 nan 0.000 0.218 324 P C 0.602 177.801 177.300 -0.169 0.000 1.148 324 P CA 0.823 63.623 63.100 -0.499 0.000 0.822 324 P CB 0.380 31.508 31.700 -0.953 0.000 0.784 325 S N -0.003 115.810 115.700 0.187 0.000 2.438 325 S HA 0.151 4.300 4.470 -0.535 0.000 0.293 325 S C 1.031 175.628 174.600 -0.005 0.000 1.141 325 S CA -0.670 57.566 58.200 0.060 0.000 1.080 325 S CB 0.176 63.404 63.200 0.047 0.000 0.978 325 S HN -0.148 nan 8.310 nan 0.000 0.479 326 D N 3.828 124.192 120.400 -0.060 0.000 2.133 326 D HA -0.130 4.189 4.640 -0.535 0.000 0.195 326 D C 1.016 177.255 176.300 -0.100 0.000 0.997 326 D CA 1.563 55.517 54.000 -0.076 0.000 0.840 326 D CB 0.004 40.752 40.800 -0.085 0.000 0.947 326 D HN 0.667 nan 8.370 nan 0.000 0.452 327 D N -0.142 120.192 120.400 -0.111 0.000 2.117 327 D HA -0.087 4.232 4.640 -0.535 0.000 0.198 327 D C 2.314 178.501 176.300 -0.189 0.000 0.982 327 D CA 0.384 54.306 54.000 -0.130 0.000 0.828 327 D CB -0.282 40.453 40.800 -0.107 0.000 0.967 327 D HN 0.094 nan 8.370 nan 0.000 0.464 328 V N 1.057 120.815 119.914 -0.261 0.000 2.427 328 V HA -0.169 3.630 4.120 -0.535 0.000 0.248 328 V C 2.405 178.258 176.094 -0.400 0.000 1.051 328 V CA 0.802 62.846 62.300 -0.427 0.000 1.048 328 V CB -0.429 30.922 31.823 -0.788 0.000 0.666 328 V HN 0.127 nan 8.190 nan 0.000 0.456 329 L N 1.349 122.421 121.223 -0.252 0.000 2.012 329 L HA -0.146 3.873 4.340 -0.535 0.000 0.210 329 L C 2.480 179.235 176.870 -0.191 0.000 1.073 329 L CA 2.465 57.231 54.840 -0.123 0.000 0.748 329 L CB -1.028 41.029 42.059 -0.004 0.000 0.891 329 L HN 0.228 nan 8.230 nan 0.000 0.431 330 A N -1.750 120.962 122.820 -0.181 0.000 1.940 330 A HA -0.216 3.784 4.320 -0.535 0.000 0.219 330 A C 2.258 179.702 177.584 -0.233 0.000 1.176 330 A CA 2.332 54.260 52.037 -0.183 0.000 0.631 330 A CB -1.216 17.698 19.000 -0.142 0.000 0.814 330 A HN 0.539 nan 8.150 nan 0.000 0.446 331 T N -0.030 114.358 114.554 -0.276 0.000 2.708 331 T HA -0.171 3.858 4.350 -0.535 0.000 0.266 331 T C 1.960 176.405 174.700 -0.425 0.000 1.037 331 T CA 1.796 63.696 62.100 -0.332 0.000 1.146 331 T CB -0.327 68.310 68.868 -0.385 0.000 0.865 331 T HN 0.447 nan 8.240 nan 0.000 0.435 332 M N 0.419 119.719 119.600 -0.500 0.000 2.082 332 M HA -0.098 4.061 4.480 -0.535 0.000 0.258 332 M C 2.246 178.199 176.300 -0.578 0.000 1.069 332 M CA 1.743 56.757 55.300 -0.477 0.000 1.102 332 M CB -0.597 31.812 32.600 -0.317 0.000 1.336 332 M HN 0.193 nan 8.290 nan 0.000 0.404 333 L N -0.507 120.361 121.223 -0.593 0.000 2.056 333 L HA -0.226 3.793 4.340 -0.535 0.000 0.207 333 L C 2.580 179.210 176.870 -0.399 0.000 1.078 333 L CA 1.257 55.731 54.840 -0.610 0.000 0.749 333 L CB -0.583 41.234 42.059 -0.404 0.000 0.901 333 L HN 0.312 nan 8.230 nan 0.000 0.433 334 K N 0.286 120.507 120.400 -0.297 0.000 2.026 334 K HA -0.206 3.793 4.320 -0.535 0.000 0.208 334 K C 1.933 178.408 176.600 -0.208 0.000 1.048 334 K CA 1.558 57.719 56.287 -0.209 0.000 0.929 334 K CB 0.050 32.449 32.500 -0.168 0.000 0.713 334 K HN 0.349 nan 8.250 nan 0.000 0.439 335 E N -0.146 119.913 120.200 -0.236 0.000 2.106 335 E HA -0.162 3.867 4.350 -0.535 0.000 0.192 335 E C 1.965 178.409 176.600 -0.259 0.000 0.984 335 E CA 0.834 57.121 56.400 -0.188 0.000 0.806 335 E CB -0.062 29.558 29.700 -0.134 0.000 0.750 335 E HN 0.383 nan 8.360 nan 0.000 0.458 336 A N 1.835 124.412 122.820 -0.405 0.000 1.865 336 A HA -0.177 3.822 4.320 -0.535 0.000 0.217 336 A C 2.459 179.542 177.584 -0.835 0.000 1.191 336 A CA 1.891 53.523 52.037 -0.674 0.000 0.623 336 A CB -0.810 17.755 19.000 -0.725 0.000 0.826 336 A HN 0.298 nan 8.150 nan 0.000 0.444 337 A N -0.208 122.325 122.820 -0.479 0.000 1.917 337 A HA 0.064 4.064 4.320 -0.535 0.000 0.219 337 A C 2.519 180.076 177.584 -0.046 0.000 1.182 337 A CA 2.503 54.434 52.037 -0.177 0.000 0.633 337 A CB -1.095 17.872 19.000 -0.056 0.000 0.819 337 A HN 1.176 nan 8.150 nan 0.000 0.448 338 A N -0.620 122.147 122.820 -0.088 0.000 1.930 338 A HA -0.109 3.890 4.320 -0.535 0.000 0.217 338 A C 1.974 179.568 177.584 0.017 0.000 1.175 338 A CA 2.084 54.111 52.037 -0.017 0.000 0.627 338 A CB -0.407 18.570 19.000 -0.040 0.000 0.815 338 A HN 0.574 nan 8.150 nan 0.000 0.443 339 E N -0.372 119.804 120.200 -0.040 0.000 2.107 339 E HA -0.062 3.968 4.350 -0.535 0.000 0.191 339 E C 1.623 178.358 176.600 0.225 0.000 0.982 339 E CA 1.110 57.538 56.400 0.046 0.000 0.809 339 E CB -0.477 29.221 29.700 -0.002 0.000 0.756 339 E HN 0.691 nan 8.360 nan 0.000 0.459 340 F N 0.554 120.493 119.950 -0.018 0.000 2.146 340 F HA -0.156 4.050 4.527 -0.535 0.000 0.298 340 F C 1.874 177.719 175.800 0.076 0.000 1.096 340 F CA 0.471 58.420 58.000 -0.085 0.000 1.275 340 F CB -0.051 38.740 39.000 -0.350 0.000 1.008 340 F HN 0.077 nan 8.300 nan 0.000 0.480 341 D N 0.248 120.868 120.400 0.367 0.000 2.144 341 D HA -0.126 4.193 4.640 -0.535 0.000 0.199 341 D C 2.213 178.625 176.300 0.186 0.000 0.984 341 D CA 0.984 55.162 54.000 0.297 0.000 0.834 341 D CB -0.296 40.627 40.800 0.205 0.000 0.955 341 D HN 0.285 nan 8.370 nan 0.000 0.465 342 R N 0.084 120.671 120.500 0.145 0.000 2.062 342 R HA 0.023 4.042 4.340 -0.535 0.000 0.231 342 R C 2.640 179.000 176.300 0.100 0.000 1.136 342 R CA 0.518 56.679 56.100 0.101 0.000 0.948 342 R CB -0.452 29.894 30.300 0.076 0.000 0.845 342 R HN 0.181 nan 8.270 nan 0.000 0.430 343 L N 0.415 121.706 121.223 0.114 0.000 2.079 343 L HA -0.203 3.816 4.340 -0.535 0.000 0.210 343 L C 2.403 179.317 176.870 0.074 0.000 1.081 343 L CA 0.856 55.744 54.840 0.080 0.000 0.752 343 L CB -0.319 41.780 42.059 0.067 0.000 0.896 343 L HN 0.164 nan 8.230 nan 0.000 0.433 344 I N -0.149 120.488 120.570 0.111 0.000 2.454 344 I HA -0.264 3.585 4.170 -0.535 0.000 0.254 344 I C 2.189 178.370 176.117 0.107 0.000 1.156 344 I CA 1.609 62.986 61.300 0.128 0.000 1.433 344 I CB -0.146 37.999 38.000 0.242 0.000 1.082 344 I HN 0.091 nan 8.210 nan 0.000 0.432 345 K N -0.094 120.363 120.400 0.096 0.000 2.361 345 K HA 0.164 4.163 4.320 -0.535 0.000 0.196 345 K C 0.120 176.755 176.600 0.058 0.000 1.039 345 K CA 0.279 56.611 56.287 0.074 0.000 1.001 345 K CB 0.289 32.831 32.500 0.069 0.000 0.795 345 K HN 0.121 nan 8.250 nan 0.000 0.495 346 I N 2.531 123.133 120.570 0.054 0.000 2.243 346 I HA 0.124 3.973 4.170 -0.535 0.000 0.297 346 I C -0.722 175.419 176.117 0.040 0.000 1.161 346 I CA -0.051 61.273 61.300 0.040 0.000 1.298 346 I CB -1.073 36.945 38.000 0.030 0.000 1.475 346 I HN 0.074 nan 8.210 nan 0.000 0.561 347 N N 3.490 122.216 118.700 0.044 0.000 2.648 347 N HA 0.179 4.598 4.740 -0.535 0.000 0.272 347 N C 0.364 175.907 175.510 0.054 0.000 1.118 347 N CA -0.253 52.829 53.050 0.053 0.000 0.973 347 N CB 1.491 40.016 38.487 0.063 0.000 1.565 347 N HN 0.139 nan 8.380 nan 0.000 0.542 348 D N 1.953 122.388 120.400 0.058 0.000 2.133 348 D HA -0.078 4.241 4.640 -0.535 0.000 0.195 348 D C 1.629 177.965 176.300 0.061 0.000 0.997 348 D CA 1.732 55.767 54.000 0.059 0.000 0.840 348 D CB -0.166 40.676 40.800 0.071 0.000 0.947 348 D HN 0.748 nan 8.370 nan 0.000 0.452 349 G N -0.822 108.022 108.800 0.072 0.000 2.776 349 G HA2 0.320 3.960 3.960 -0.535 0.000 0.209 349 G HA3 0.320 3.960 3.960 -0.535 0.000 0.209 349 G C 0.695 175.626 174.900 0.052 0.000 1.145 349 G CA 0.636 45.773 45.100 0.063 0.000 0.791 349 G HN 0.599 nan 8.290 nan 0.000 0.530 350 G N -1.780 107.051 108.800 0.052 0.000 2.539 350 G HA2 0.457 4.096 3.960 -0.535 0.000 0.686 350 G HA3 0.457 4.096 3.960 -0.535 0.000 0.686 350 G C -0.130 174.803 174.900 0.054 0.000 1.258 350 G CA -0.416 44.712 45.100 0.047 0.000 0.846 350 G HN 1.202 nan 8.290 nan 0.000 0.647 351 A N 0.529 123.381 122.820 0.054 0.000 2.511 351 A HA 0.618 4.617 4.320 -0.535 0.000 0.242 351 A C 0.726 178.355 177.584 0.074 0.000 1.069 351 A CA 0.469 52.545 52.037 0.064 0.000 0.763 351 A CB 0.261 19.298 19.000 0.061 0.000 1.001 351 A HN 1.391 nan 8.150 nan 0.000 0.498 352 L N 1.527 122.805 121.223 0.092 0.000 2.567 352 L HA 0.587 4.606 4.340 -0.535 0.000 0.238 352 L C 1.073 178.025 176.870 0.138 0.000 1.168 352 L CA 0.635 55.542 54.840 0.113 0.000 0.817 352 L CB 1.137 43.265 42.059 0.115 0.000 1.409 352 L HN 0.899 nan 8.230 nan 0.000 0.502 353 S N -1.114 114.693 115.700 0.178 0.000 2.595 353 S HA 0.804 4.953 4.470 -0.535 0.000 0.281 353 S C -1.223 173.569 174.600 0.321 0.000 1.117 353 S CA -0.680 57.635 58.200 0.192 0.000 0.873 353 S CB 1.795 65.054 63.200 0.097 0.000 1.108 353 S HN 0.545 nan 8.310 nan 0.000 0.477 354 Y N -0.775 119.616 120.300 0.152 0.000 2.562 354 Y HA 0.808 5.037 4.550 -0.535 0.000 0.345 354 Y C -1.024 174.962 175.900 0.143 0.000 1.045 354 Y CA -0.962 57.230 58.100 0.153 0.000 1.028 354 Y CB 1.219 39.726 38.460 0.078 0.000 1.297 354 Y HN 0.945 nan 8.280 nan 0.000 0.463 355 E N 1.590 121.887 120.200 0.162 0.000 2.277 355 E HA 0.677 4.706 4.350 -0.535 0.000 0.266 355 E C -1.464 175.234 176.600 0.163 0.000 0.901 355 E CA -1.245 55.180 56.400 0.042 0.000 0.782 355 E CB 2.339 32.097 29.700 0.097 0.000 1.228 355 E HN 0.560 nan 8.360 nan 0.000 0.424 356 S N 0.482 116.249 115.700 0.111 0.000 2.526 356 S HA 0.285 4.434 4.470 -0.535 0.000 0.293 356 S C -1.350 173.306 174.600 0.093 0.000 1.092 356 S CA -0.719 57.571 58.200 0.150 0.000 0.980 356 S CB 1.310 64.645 63.200 0.225 0.000 1.048 356 S HN 0.609 nan 8.310 nan 0.000 0.483 357 E N 2.711 122.964 120.200 0.088 0.000 2.224 357 E HA 0.448 4.478 4.350 -0.535 0.000 0.265 357 E C -1.149 175.512 176.600 0.101 0.000 0.878 357 E CA -0.592 55.857 56.400 0.081 0.000 0.759 357 E CB 1.369 31.113 29.700 0.074 0.000 1.164 357 E HN 0.468 nan 8.360 nan 0.000 0.414 358 T N 5.341 119.954 114.554 0.098 0.000 2.794 358 T HA 0.187 4.216 4.350 -0.535 0.000 0.296 358 T C 1.075 175.853 174.700 0.130 0.000 0.949 358 T CA -0.211 61.959 62.100 0.118 0.000 1.101 358 T CB 0.649 69.568 68.868 0.084 0.000 0.905 358 T HN 0.536 nan 8.240 nan 0.000 0.516 359 L N 1.805 123.144 121.223 0.193 0.000 2.408 359 L HA 0.325 4.344 4.340 -0.535 0.000 0.215 359 L C 1.003 177.978 176.870 0.176 0.000 1.081 359 L CA 0.395 55.372 54.840 0.228 0.000 0.840 359 L CB 0.217 42.489 42.059 0.355 0.000 1.002 359 L HN 0.587 nan 8.230 nan 0.000 0.468 360 Q N -0.173 119.702 119.800 0.125 0.000 2.503 360 Q HA 0.377 4.397 4.340 -0.535 0.000 0.268 360 Q C -1.980 173.942 176.000 -0.129 0.000 0.982 360 Q CA -0.318 55.440 55.803 -0.075 0.000 0.907 360 Q CB 2.853 31.408 28.738 -0.305 0.000 1.467 360 Q HN -0.170 nan 8.270 nan 0.000 0.394 361 V N 2.416 122.219 119.914 -0.185 0.000 2.378 361 V HA 0.554 4.353 4.120 -0.535 0.000 0.288 361 V C -0.668 175.221 176.094 -0.341 0.000 1.016 361 V CA -0.412 61.761 62.300 -0.211 0.000 0.840 361 V CB 1.596 33.346 31.823 -0.121 0.000 0.994 361 V HN 0.663 nan 8.190 nan 0.000 0.431 362 S N 7.232 122.625 115.700 -0.511 0.000 2.542 362 S HA 0.544 4.693 4.470 -0.535 0.000 0.245 362 S C -2.541 171.836 174.600 -0.371 0.000 1.325 362 S CA -1.324 56.530 58.200 -0.577 0.000 1.176 362 S CB 1.037 63.535 63.200 -1.170 0.000 1.045 362 S HN 0.518 nan 8.310 nan 0.000 0.481 363 P HA 0.188 nan 4.420 nan 0.000 0.269 363 P C -0.518 176.699 177.300 -0.139 0.000 1.217 363 P CA -0.176 62.829 63.100 -0.158 0.000 0.783 363 P CB 0.376 31.994 31.700 -0.137 0.000 0.898 364 A N 1.655 124.404 122.820 -0.118 0.000 2.498 364 A HA 0.332 4.332 4.320 -0.535 0.000 0.239 364 A C -0.228 177.260 177.584 -0.161 0.000 1.068 364 A CA 0.109 52.068 52.037 -0.130 0.000 0.766 364 A CB -0.255 18.657 19.000 -0.145 0.000 1.003 364 A HN 0.355 nan 8.150 nan 0.000 0.497 365 V N 3.160 122.950 119.914 -0.207 0.000 2.540 365 V HA 0.258 4.058 4.120 -0.535 0.000 0.302 365 V C -0.153 175.722 176.094 -0.364 0.000 1.035 365 V CA -0.721 61.422 62.300 -0.262 0.000 0.873 365 V CB 1.733 33.392 31.823 -0.273 0.000 0.992 365 V HN 0.975 nan 8.190 nan 0.000 0.428 366 N N 3.407 121.946 118.700 -0.269 0.000 2.426 366 N HA 0.582 5.001 4.740 -0.535 0.000 0.275 366 N C -0.838 174.582 175.510 -0.151 0.000 1.019 366 N CA -0.508 52.396 53.050 -0.244 0.000 0.941 366 N CB 1.034 39.434 38.487 -0.144 0.000 1.123 366 N HN 0.434 nan 8.380 nan 0.000 0.486 367 F N 0.944 120.870 119.950 -0.039 0.000 2.399 367 F HA 0.136 4.610 4.527 -0.088 0.000 0.313 367 F C 1.341 177.124 175.800 -0.028 0.000 1.202 367 F CA -0.317 57.667 58.000 -0.027 0.000 1.192 367 F CB 0.325 39.306 39.000 -0.031 0.000 1.256 367 F HN 0.370 nan 8.300 nan 0.000 0.558 368 H N 2.139 121.301 119.070 0.153 0.000 2.646 368 H HA 0.065 4.279 4.556 -0.571 0.000 0.325 368 H C 0.842 176.185 175.328 0.025 0.000 1.075 368 H CA -0.062 56.010 56.048 0.040 0.000 1.421 368 H CB 1.177 30.927 29.762 -0.021 0.000 1.461 368 H HN 0.561 nan 8.280 nan 0.000 0.525 369 E N 3.720 123.905 120.200 -0.026 0.000 2.160 369 E HA -0.124 3.906 4.350 -0.535 0.000 0.195 369 E C 2.259 178.945 176.600 0.144 0.000 0.991 369 E CA 0.541 56.972 56.400 0.053 0.000 0.810 369 E CB 0.017 29.707 29.700 -0.017 0.000 0.742 369 E HN 0.459 nan 8.360 nan 0.000 0.466 370 V N 0.792 120.891 119.914 0.309 0.000 2.252 370 V HA -0.331 3.468 4.120 -0.535 0.000 0.249 370 V C 2.536 178.697 176.094 0.112 0.000 1.056 370 V CA 1.939 64.334 62.300 0.159 0.000 1.022 370 V CB -0.560 31.331 31.823 0.114 0.000 0.641 370 V HN 0.334 nan 8.190 nan 0.000 0.445 371 C N -0.657 118.675 119.300 0.054 0.000 2.457 371 C HA 0.004 4.143 4.460 -0.535 0.000 0.278 371 C C 2.545 177.611 174.990 0.126 0.000 1.309 371 C CA 0.474 59.493 59.018 0.001 0.000 1.735 371 C CB -0.873 26.642 27.740 -0.376 0.000 1.992 371 C HN 0.535 nan 8.230 nan 0.000 0.493 372 I N 1.059 121.683 120.570 0.089 0.000 2.208 372 I HA -0.210 3.640 4.170 -0.535 0.000 0.245 372 I C 2.627 178.808 176.117 0.107 0.000 1.097 372 I CA 1.694 63.050 61.300 0.093 0.000 1.363 372 I CB -0.476 37.580 38.000 0.094 0.000 1.051 372 I HN 0.279 nan 8.210 nan 0.000 0.413 373 E N 0.670 120.935 120.200 0.108 0.000 2.058 373 E HA -0.222 3.808 4.350 -0.535 0.000 0.194 373 E C 2.253 178.923 176.600 0.118 0.000 0.997 373 E CA 1.769 58.231 56.400 0.105 0.000 0.801 373 E CB -0.366 29.378 29.700 0.072 0.000 0.746 373 E HN 0.483 nan 8.360 nan 0.000 0.450 374 C N -0.737 118.653 119.300 0.150 0.000 2.429 374 C HA -0.070 4.069 4.460 -0.535 0.000 0.277 374 C C 2.698 177.743 174.990 0.092 0.000 1.262 374 C CA 0.805 59.919 59.018 0.159 0.000 1.733 374 C CB -0.855 27.064 27.740 0.297 0.000 2.010 374 C HN 0.295 nan 8.230 nan 0.000 0.483 375 V N 0.923 120.904 119.914 0.112 0.000 2.307 375 V HA -0.192 3.607 4.120 -0.535 0.000 0.245 375 V C 2.466 178.554 176.094 -0.009 0.000 1.045 375 V CA 2.409 64.726 62.300 0.029 0.000 1.024 375 V CB -0.834 31.015 31.823 0.044 0.000 0.651 375 V HN 0.569 nan 8.190 nan 0.000 0.449 376 S N -0.133 115.590 115.700 0.039 0.000 2.359 376 S HA -0.246 3.903 4.470 -0.535 0.000 0.224 376 S C 2.066 176.755 174.600 0.148 0.000 1.035 376 S CA 1.700 59.940 58.200 0.067 0.000 1.018 376 S CB -0.381 62.954 63.200 0.225 0.000 0.876 376 S HN 0.534 nan 8.310 nan 0.000 0.448 377 R N 0.805 121.402 120.500 0.161 0.000 2.096 377 R HA -0.037 3.983 4.340 -0.535 0.000 0.235 377 R C 2.762 179.124 176.300 0.103 0.000 1.127 377 R CA 1.352 57.549 56.100 0.162 0.000 0.968 377 R CB -0.569 29.801 30.300 0.118 0.000 0.861 377 R HN 0.378 nan 8.270 nan 0.000 0.440 378 S N 0.496 116.219 115.700 0.039 0.000 2.356 378 S HA -0.146 4.003 4.470 -0.535 0.000 0.223 378 S C 2.066 176.678 174.600 0.019 0.000 1.032 378 S CA 1.304 59.506 58.200 0.002 0.000 1.005 378 S CB -0.109 63.060 63.200 -0.053 0.000 0.867 378 S HN 0.436 nan 8.310 nan 0.000 0.449 379 A N 0.288 123.080 122.820 -0.047 0.000 1.873 379 A HA 0.102 4.101 4.320 -0.535 0.000 0.215 379 A C 1.914 179.487 177.584 -0.019 0.000 1.186 379 A CA 1.360 53.346 52.037 -0.084 0.000 0.616 379 A CB -1.040 17.740 19.000 -0.367 0.000 0.823 379 A HN 0.650 nan 8.150 nan 0.000 0.442 380 F N -0.131 119.886 119.950 0.112 0.000 2.407 380 F HA 0.042 4.250 4.527 -0.533 0.000 0.299 380 F C 2.564 178.404 175.800 0.066 0.000 1.097 380 F CA 0.502 58.559 58.000 0.094 0.000 1.422 380 F CB 0.046 39.083 39.000 0.062 0.000 1.067 380 F HN 0.268 nan 8.300 nan 0.000 0.539 381 A N -0.513 122.423 122.820 0.194 0.000 2.119 381 A HA -0.088 3.911 4.320 -0.535 0.000 0.216 381 A C 1.849 179.444 177.584 0.018 0.000 1.152 381 A CA 1.025 53.119 52.037 0.095 0.000 0.708 381 A CB -0.261 18.776 19.000 0.061 0.000 0.805 381 A HN 0.467 nan 8.150 nan 0.000 0.460 382 Q N -2.482 117.321 119.800 0.005 0.000 2.211 382 Q HA 0.348 4.367 4.340 -0.535 0.000 0.242 382 Q C -1.046 174.615 176.000 -0.563 0.000 0.825 382 Q CA -0.015 55.645 55.803 -0.239 0.000 0.951 382 Q CB 0.956 29.558 28.738 -0.226 0.000 1.130 382 Q HN 0.562 nan 8.270 nan 0.000 0.496 383 F N 0.480 120.437 119.950 0.013 0.000 2.613 383 F HA 0.400 4.607 4.527 -0.534 0.000 0.314 383 F C -0.267 175.585 175.800 0.086 0.000 1.075 383 F CA -1.272 56.740 58.000 0.020 0.000 0.945 383 F CB 1.425 40.408 39.000 -0.028 0.000 1.310 383 F HN -0.386 nan 8.300 nan 0.000 0.467 384 K N 1.286 121.842 120.400 0.259 0.000 2.295 384 K HA 0.101 4.100 4.320 -0.535 0.000 0.270 384 K C 1.160 177.924 176.600 0.273 0.000 1.011 384 K CA -0.370 56.043 56.287 0.210 0.000 0.953 384 K CB 0.664 33.248 32.500 0.139 0.000 0.956 384 K HN 0.574 nan 8.250 nan 0.000 0.477 385 K N 2.289 122.850 120.400 0.270 0.000 2.077 385 K HA -0.303 3.696 4.320 -0.535 0.000 0.213 385 K C 1.056 177.807 176.600 0.252 0.000 1.051 385 K CA 2.427 58.902 56.287 0.314 0.000 0.929 385 K CB -0.094 32.477 32.500 0.117 0.000 0.715 385 K HN 0.860 nan 8.250 nan 0.000 0.451 386 D N -0.221 120.272 120.400 0.154 0.000 2.363 386 D HA -0.122 4.197 4.640 -0.535 0.000 0.226 386 D C 1.080 177.431 176.300 0.086 0.000 1.020 386 D CA 0.660 54.724 54.000 0.105 0.000 0.892 386 D CB 0.079 40.923 40.800 0.074 0.000 0.900 386 D HN 0.440 nan 8.370 nan 0.000 0.531 387 Q N -0.142 119.720 119.800 0.103 0.000 2.360 387 Q HA 0.182 4.201 4.340 -0.535 0.000 0.202 387 Q C -0.263 175.714 176.000 -0.039 0.000 0.915 387 Q CA 0.038 55.869 55.803 0.047 0.000 0.943 387 Q CB 1.528 30.333 28.738 0.113 0.000 1.064 387 Q HN 0.116 nan 8.270 nan 0.000 0.511 388 V N 0.711 120.625 119.914 0.001 0.000 2.656 388 V HA 0.495 4.294 4.120 -0.535 0.000 0.307 388 V C -0.454 175.637 176.094 -0.005 0.000 1.051 388 V CA -0.846 61.396 62.300 -0.098 0.000 0.893 388 V CB 2.243 33.898 31.823 -0.281 0.000 0.999 388 V HN 0.051 nan 8.190 nan 0.000 0.426 389 R N 2.616 123.092 120.500 -0.041 0.000 2.604 389 R HA 0.430 4.449 4.340 -0.535 0.000 0.281 389 R C -1.061 175.240 176.300 0.002 0.000 1.020 389 R CA -0.648 55.458 56.100 0.010 0.000 0.899 389 R CB 2.296 32.595 30.300 -0.001 0.000 1.205 389 R HN 0.816 nan 8.270 nan 0.000 0.450 390 Q N 2.901 122.725 119.800 0.041 0.000 2.327 390 Q HA 0.373 4.392 4.340 -0.535 0.000 0.254 390 Q C -0.398 175.619 176.000 0.027 0.000 0.952 390 Q CA 0.194 56.021 55.803 0.041 0.000 0.884 390 Q CB 1.473 30.257 28.738 0.076 0.000 1.224 390 Q HN 0.486 nan 8.270 nan 0.000 0.422 391 I N 1.804 122.382 120.570 0.013 0.000 2.918 391 I HA 0.412 4.262 4.170 -0.535 0.000 0.301 391 I C -1.579 174.551 176.117 0.023 0.000 1.312 391 I CA -0.809 60.473 61.300 -0.030 0.000 1.007 391 I CB 1.598 39.581 38.000 -0.029 0.000 1.281 391 I HN 0.732 nan 8.210 nan 0.000 0.440 392 W N 3.953 125.255 121.300 0.004 0.000 2.578 392 W HA 0.648 4.978 4.660 -0.549 0.000 0.353 392 W C -0.856 175.704 176.519 0.069 0.000 1.088 392 W CA -1.085 56.246 57.345 -0.023 0.000 1.235 392 W CB 0.946 30.381 29.460 -0.041 0.000 1.362 392 W HN 0.484 nan 8.180 nan 0.000 0.592 393 S N 0.503 116.431 115.700 0.381 0.000 2.489 393 S HA 0.391 4.540 4.470 -0.535 0.000 0.277 393 S C 1.036 175.917 174.600 0.469 0.000 1.230 393 S CA 0.213 58.677 58.200 0.439 0.000 1.053 393 S CB 0.895 64.389 63.200 0.489 0.000 0.955 393 S HN 0.685 nan 8.310 nan 0.000 0.488 394 G N 3.230 112.201 108.800 0.285 0.000 2.511 394 G HA2 0.360 3.999 3.960 -0.535 0.000 0.217 394 G HA3 0.360 3.999 3.960 -0.535 0.000 0.217 394 G C 0.430 175.370 174.900 0.067 0.000 1.133 394 G CA 0.431 45.672 45.100 0.235 0.000 0.792 394 G HN 0.967 nan 8.290 nan 0.000 0.539 395 A N -0.070 122.753 122.820 0.005 0.000 2.312 395 A HA 0.730 4.729 4.320 -0.535 0.000 0.328 395 A C 0.660 177.991 177.584 -0.422 0.000 1.158 395 A CA 0.077 51.960 52.037 -0.256 0.000 0.821 395 A CB 0.924 19.751 19.000 -0.288 0.000 1.170 395 A HN 0.472 nan 8.150 nan 0.000 0.490 396 G N 0.645 109.143 108.800 -0.503 0.000 2.467 396 G HA2 0.528 4.167 3.960 -0.535 0.000 0.257 396 G HA3 0.528 4.167 3.960 -0.535 0.000 0.257 396 G C -0.365 174.213 174.900 -0.536 0.000 1.227 396 G CA -0.115 44.828 45.100 -0.261 0.000 0.835 396 G HN 0.760 nan 8.290 nan 0.000 0.556 397 H N -0.022 119.093 119.070 0.076 0.000 2.985 397 H HA 0.211 4.447 4.556 -0.533 0.000 0.360 397 H C 0.173 175.504 175.328 0.005 0.000 1.221 397 H CA -0.741 55.343 56.048 0.060 0.000 1.121 397 H CB 2.241 32.062 29.762 0.099 0.000 1.854 397 H HN 0.471 nan 8.280 nan 0.000 0.551 398 D N 0.449 120.905 120.400 0.093 0.000 2.182 398 D HA -0.104 4.215 4.640 -0.535 0.000 0.201 398 D C 1.434 177.578 176.300 -0.260 0.000 0.986 398 D CA 1.137 54.982 54.000 -0.258 0.000 0.847 398 D CB 0.157 40.635 40.800 -0.537 0.000 0.942 398 D HN 0.302 nan 8.370 nan 0.000 0.467 399 S N 0.161 115.883 115.700 0.037 0.000 2.419 399 S HA -0.144 4.005 4.470 -0.535 0.000 0.235 399 S C 2.212 176.940 174.600 0.213 0.000 1.019 399 S CA 0.443 58.713 58.200 0.117 0.000 0.982 399 S CB -0.227 63.056 63.200 0.138 0.000 0.789 399 S HN 0.407 nan 8.310 nan 0.000 0.490 400 C N 1.461 120.874 119.300 0.188 0.000 2.422 400 C HA -0.035 4.105 4.460 -0.535 0.000 0.279 400 C C 2.687 177.676 174.990 -0.000 0.000 1.305 400 C CA 0.368 59.448 59.018 0.103 0.000 1.757 400 C CB -1.006 26.764 27.740 0.050 0.000 1.962 400 C HN 0.564 nan 8.230 nan 0.000 0.499 401 Q N 0.302 120.062 119.800 -0.066 0.000 2.302 401 Q HA -0.047 3.973 4.340 -0.535 0.000 0.202 401 Q C 2.299 178.309 176.000 0.016 0.000 0.936 401 Q CA 1.807 57.567 55.803 -0.071 0.000 0.886 401 Q CB -0.781 27.872 28.738 -0.141 0.000 0.986 401 Q HN 0.871 nan 8.270 nan 0.000 0.487 402 T N -1.947 112.573 114.554 -0.056 0.000 3.014 402 T HA 0.186 4.216 4.350 -0.535 0.000 0.263 402 T C 1.983 176.744 174.700 0.101 0.000 1.078 402 T CA 0.751 62.912 62.100 0.102 0.000 1.135 402 T CB -0.036 68.710 68.868 -0.204 0.000 0.895 402 T HN 0.150 nan 8.240 nan 0.000 0.480 403 A N 3.019 125.870 122.820 0.053 0.000 1.940 403 A HA 0.076 4.076 4.320 -0.535 0.000 0.219 403 A C 0.310 177.868 177.584 -0.044 0.000 1.176 403 A CA 1.144 53.224 52.037 0.072 0.000 0.631 403 A CB -1.623 17.502 19.000 0.210 0.000 0.814 403 A HN 0.510 nan 8.150 nan 0.000 0.446 404 P HA -0.069 nan 4.420 nan 0.000 0.230 404 P C 0.711 177.682 177.300 -0.549 0.000 1.158 404 P CA 1.125 63.968 63.100 -0.428 0.000 0.769 404 P CB -0.022 31.277 31.700 -0.668 0.000 0.807 405 H N -2.140 116.844 119.070 -0.142 0.000 2.657 405 H HA 0.233 4.466 4.556 -0.538 0.000 0.262 405 H C 0.899 176.197 175.328 -0.051 0.000 0.965 405 H CA 0.474 56.392 56.048 -0.216 0.000 1.184 405 H CB 0.500 29.944 29.762 -0.531 0.000 1.443 405 H HN -0.026 nan 8.280 nan 0.000 0.462 406 V N -0.823 119.164 119.914 0.122 0.000 2.962 406 V HA 0.553 4.353 4.120 -0.535 0.000 0.313 406 V C -2.933 173.133 176.094 -0.046 0.000 1.099 406 V CA -2.900 59.443 62.300 0.071 0.000 0.971 406 V CB 2.658 34.579 31.823 0.164 0.000 1.028 406 V HN -0.181 nan 8.190 nan 0.000 0.430 407 P HA 0.316 nan 4.420 nan 0.000 0.267 407 P C -0.329 176.784 177.300 -0.311 0.000 1.209 407 P CA 0.677 63.545 63.100 -0.387 0.000 0.763 407 P CB 0.408 31.726 31.700 -0.637 0.000 0.816 408 T N 0.665 115.102 114.554 -0.195 0.000 2.903 408 T HA 0.755 4.784 4.350 -0.535 0.000 0.299 408 T C -0.828 173.572 174.700 -0.502 0.000 1.093 408 T CA -0.433 61.451 62.100 -0.360 0.000 1.002 408 T CB 1.278 70.040 68.868 -0.177 0.000 1.127 408 T HN 0.383 nan 8.240 nan 0.000 0.488 409 S N 2.583 117.820 115.700 -0.772 0.000 2.636 409 S HA 0.776 4.926 4.470 -0.535 0.000 0.268 409 S C -1.416 172.741 174.600 -0.738 0.000 1.159 409 S CA -1.023 56.584 58.200 -0.989 0.000 0.815 409 S CB 1.320 64.299 63.200 -0.369 0.000 1.130 409 S HN 0.894 nan 8.310 nan 0.000 0.471 410 M N 0.912 120.159 119.600 -0.588 0.000 2.690 410 M HA 0.590 4.749 4.480 -0.535 0.000 0.302 410 M C -1.418 174.768 176.300 -0.190 0.000 1.234 410 M CA -0.642 54.462 55.300 -0.326 0.000 0.853 410 M CB 2.138 34.528 32.600 -0.350 0.000 1.748 410 M HN 0.639 nan 8.290 nan 0.000 0.469 411 I N 1.088 121.601 120.570 -0.095 0.000 2.406 411 I HA 0.450 4.299 4.170 -0.535 0.000 0.290 411 I C -1.215 174.981 176.117 0.132 0.000 0.999 411 I CA -0.244 61.033 61.300 -0.038 0.000 1.124 411 I CB 1.445 39.430 38.000 -0.025 0.000 1.289 411 I HN 0.516 nan 8.210 nan 0.000 0.441 412 F N 6.175 126.093 119.950 -0.052 0.000 2.425 412 F HA 0.624 4.846 4.527 -0.509 0.000 0.331 412 F C 0.298 176.042 175.800 -0.093 0.000 1.085 412 F CA -1.088 56.885 58.000 -0.046 0.000 1.028 412 F CB 1.936 40.913 39.000 -0.040 0.000 1.177 412 F HN 0.335 nan 8.300 nan 0.000 0.487 413 I N 0.763 121.366 120.570 0.055 0.000 2.846 413 I HA 0.628 4.478 4.170 -0.535 0.000 0.307 413 I C -2.938 173.098 176.117 -0.136 0.000 1.053 413 I CA -3.018 58.238 61.300 -0.074 0.000 1.050 413 I CB 1.785 39.720 38.000 -0.107 0.000 1.239 413 I HN 0.189 nan 8.210 nan 0.000 0.439 414 P HA 0.186 nan 4.420 nan 0.000 0.272 414 P C -0.994 176.196 177.300 -0.184 0.000 1.230 414 P CA -0.185 62.827 63.100 -0.148 0.000 0.788 414 P CB 0.733 32.363 31.700 -0.117 0.000 0.949 415 S N 0.907 116.510 115.700 -0.161 0.000 2.478 415 S HA 0.257 4.406 4.470 -0.535 0.000 0.312 415 S C -0.340 174.217 174.600 -0.072 0.000 1.094 415 S CA -0.823 57.291 58.200 -0.142 0.000 1.081 415 S CB 0.714 63.832 63.200 -0.138 0.000 1.007 415 S HN 0.308 nan 8.310 nan 0.000 0.475 416 K N 2.130 122.521 120.400 -0.014 0.000 2.436 416 K HA -0.027 3.973 4.320 -0.535 0.000 0.282 416 K C -0.482 176.134 176.600 0.027 0.000 1.044 416 K CA 0.507 56.828 56.287 0.056 0.000 1.028 416 K CB 0.036 32.661 32.500 0.208 0.000 0.919 416 K HN 0.602 nan 8.250 nan 0.000 0.474 417 D N 2.931 123.332 120.400 0.000 0.000 3.059 417 D HA -0.193 4.127 4.640 -0.535 0.000 0.213 417 D C 0.590 176.873 176.300 -0.028 0.000 1.144 417 D CA 1.689 55.680 54.000 -0.016 0.000 0.975 417 D CB -1.345 39.446 40.800 -0.015 0.000 1.125 417 D HN 1.014 nan 8.370 nan 0.000 0.412 418 G N -0.614 108.162 108.800 -0.040 0.000 2.225 418 G HA2 -0.278 3.362 3.960 -0.535 0.000 0.267 418 G HA3 -0.278 3.362 3.960 -0.535 0.000 0.267 418 G C 0.047 174.917 174.900 -0.049 0.000 1.024 418 G CA 0.464 45.527 45.100 -0.062 0.000 0.784 418 G HN 0.580 nan 8.290 nan 0.000 0.507 419 L N 1.046 122.259 121.223 -0.016 0.000 2.265 419 L HA 0.829 4.849 4.340 -0.535 0.000 0.288 419 L C 0.199 177.083 176.870 0.024 0.000 1.058 419 L CA 0.140 54.985 54.840 0.008 0.000 0.809 419 L CB 1.605 43.690 42.059 0.045 0.000 1.179 419 L HN 0.257 nan 8.230 nan 0.000 0.429 420 S N 3.100 118.804 115.700 0.007 0.000 2.685 420 S HA 0.490 4.639 4.470 -0.535 0.000 0.282 420 S C -0.479 174.184 174.600 0.105 0.000 1.159 420 S CA -0.416 57.810 58.200 0.044 0.000 0.833 420 S CB 0.584 63.767 63.200 -0.029 0.000 1.151 420 S HN 0.851 nan 8.310 nan 0.000 0.485 421 H N 0.425 119.499 119.070 0.006 0.000 2.770 421 H HA -0.143 4.092 4.556 -0.535 0.000 0.309 421 H C -0.377 174.895 175.328 -0.093 0.000 1.206 421 H CA 0.850 56.877 56.048 -0.036 0.000 1.147 421 H CB -1.092 28.642 29.762 -0.047 0.000 1.422 421 H HN 0.454 nan 8.280 nan 0.000 0.420 422 N N -0.698 118.011 118.700 0.014 0.000 2.636 422 N HA 0.013 4.432 4.740 -0.535 0.000 0.261 422 N C 0.502 175.972 175.510 -0.067 0.000 1.195 422 N CA -0.538 52.444 53.050 -0.112 0.000 0.902 422 N CB 0.891 39.359 38.487 -0.032 0.000 1.627 422 N HN 0.088 nan 8.380 nan 0.000 0.491 423 Y N 1.047 121.221 120.300 -0.210 0.000 2.151 423 Y HA -0.237 3.992 4.550 -0.535 0.000 0.284 423 Y C 1.064 176.892 175.900 -0.119 0.000 1.166 423 Y CA 1.378 59.341 58.100 -0.229 0.000 1.163 423 Y CB -0.017 38.156 38.460 -0.478 0.000 0.974 423 Y HN 0.575 nan 8.280 nan 0.000 0.511 424 Y N 0.615 120.954 120.300 0.065 0.000 2.553 424 Y HA -0.030 4.199 4.550 -0.535 0.000 0.303 424 Y C 0.980 176.987 175.900 0.178 0.000 1.194 424 Y CA -0.382 57.694 58.100 -0.039 0.000 1.305 424 Y CB -0.328 37.970 38.460 -0.270 0.000 1.045 424 Y HN 0.084 nan 8.280 nan 0.000 0.514 425 E N 1.110 121.505 120.200 0.325 0.000 2.529 425 E HA -0.129 3.901 4.350 -0.535 0.000 0.259 425 E C -1.388 175.500 176.600 0.480 0.000 0.966 425 E CA 0.223 56.813 56.400 0.317 0.000 0.937 425 E CB 0.333 30.193 29.700 0.266 0.000 0.923 425 E HN 0.334 nan 8.360 nan 0.000 0.468 426 Y N 2.343 122.703 120.300 0.099 0.000 2.479 426 Y HA 0.331 4.562 4.550 -0.532 0.000 0.338 426 Y C -1.458 174.207 175.900 -0.392 0.000 1.055 426 Y CA -0.579 57.466 58.100 -0.092 0.000 1.023 426 Y CB 2.030 40.532 38.460 0.071 0.000 1.287 426 Y HN 0.423 nan 8.280 nan 0.000 0.447 427 S N 3.157 117.966 115.700 -1.484 0.000 2.571 427 S HA 0.498 4.648 4.470 -0.535 0.000 0.284 427 S C -0.980 172.785 174.600 -1.391 0.000 1.128 427 S CA -0.873 56.624 58.200 -1.171 0.000 0.970 427 S CB 1.396 64.083 63.200 -0.855 0.000 1.039 427 S HN 0.775 nan 8.310 nan 0.000 0.485 428 S N 2.691 117.839 115.700 -0.920 0.000 2.603 428 S HA 0.346 4.495 4.470 -0.535 0.000 0.268 428 S C -2.053 172.356 174.600 -0.319 0.000 1.317 428 S CA -0.913 56.946 58.200 -0.568 0.000 1.012 428 S CB 0.209 63.322 63.200 -0.146 0.000 0.926 428 S HN 0.339 nan 8.310 nan 0.000 0.539 429 P HA -0.158 nan 4.420 nan 0.000 0.217 429 P C 1.407 178.673 177.300 -0.056 0.000 1.151 429 P CA 1.412 64.462 63.100 -0.084 0.000 0.849 429 P CB 0.054 31.735 31.700 -0.032 0.000 0.787 430 E N -0.191 119.983 120.200 -0.044 0.000 2.072 430 E HA -0.203 3.826 4.350 -0.535 0.000 0.191 430 E C 1.827 178.418 176.600 -0.014 0.000 0.985 430 E CA 0.996 57.393 56.400 -0.006 0.000 0.801 430 E CB -0.159 29.548 29.700 0.010 0.000 0.750 430 E HN 0.292 nan 8.360 nan 0.000 0.452 431 E N 0.337 120.492 120.200 -0.076 0.000 2.077 431 E HA -0.190 3.840 4.350 -0.535 0.000 0.193 431 E C 2.165 178.711 176.600 -0.091 0.000 0.989 431 E CA 1.172 57.510 56.400 -0.104 0.000 0.800 431 E CB -0.071 29.522 29.700 -0.179 0.000 0.746 431 E HN 0.340 nan 8.360 nan 0.000 0.452 432 I N 0.876 121.382 120.570 -0.107 0.000 2.226 432 I HA -0.261 3.589 4.170 -0.535 0.000 0.245 432 I C 2.570 178.705 176.117 0.029 0.000 1.100 432 I CA 1.207 62.469 61.300 -0.064 0.000 1.374 432 I CB -0.088 37.861 38.000 -0.085 0.000 1.057 432 I HN 0.100 nan 8.210 nan 0.000 0.413 433 E N 0.888 121.117 120.200 0.049 0.000 2.106 433 E HA -0.210 3.819 4.350 -0.535 0.000 0.192 433 E C 1.922 178.633 176.600 0.184 0.000 0.984 433 E CA 1.077 57.559 56.400 0.136 0.000 0.806 433 E CB 0.126 29.886 29.700 0.100 0.000 0.750 433 E HN 0.383 nan 8.360 nan 0.000 0.458 434 N N 0.133 118.923 118.700 0.149 0.000 2.104 434 N HA -0.135 4.285 4.740 -0.535 0.000 0.190 434 N C 1.749 177.324 175.510 0.107 0.000 1.024 434 N CA 1.387 54.574 53.050 0.227 0.000 0.853 434 N CB -0.814 37.762 38.487 0.148 0.000 1.008 434 N HN 0.294 nan 8.380 nan 0.000 0.424 435 G N -0.010 108.810 108.800 0.033 0.000 2.402 435 G HA2 -0.231 3.408 3.960 -0.535 0.000 0.216 435 G HA3 -0.231 3.408 3.960 -0.535 0.000 0.216 435 G C 1.406 176.341 174.900 0.057 0.000 1.162 435 G CA 0.318 45.423 45.100 0.009 0.000 0.777 435 G HN 0.306 nan 8.290 nan 0.000 0.539 436 F N 1.705 121.637 119.950 -0.030 0.000 2.102 436 F HA 0.031 4.236 4.527 -0.536 0.000 0.298 436 F C 2.598 178.376 175.800 -0.037 0.000 1.105 436 F CA 1.716 59.691 58.000 -0.042 0.000 1.239 436 F CB -0.249 38.725 39.000 -0.042 0.000 0.991 436 F HN 0.050 nan 8.300 nan 0.000 0.474 437 K N -0.032 120.240 120.400 -0.213 0.000 2.063 437 K HA -0.158 3.841 4.320 -0.535 0.000 0.208 437 K C 2.022 178.502 176.600 -0.200 0.000 1.048 437 K CA 1.824 57.953 56.287 -0.263 0.000 0.928 437 K CB -0.586 31.898 32.500 -0.027 0.000 0.713 437 K HN 0.215 nan 8.250 nan 0.000 0.442 438 V N 1.365 121.237 119.914 -0.069 0.000 2.358 438 V HA -0.226 3.574 4.120 -0.535 0.000 0.246 438 V C 2.145 178.139 176.094 -0.168 0.000 1.047 438 V CA 1.468 63.724 62.300 -0.074 0.000 1.035 438 V CB -0.388 31.404 31.823 -0.051 0.000 0.658 438 V HN 0.269 nan 8.190 nan 0.000 0.452 439 L N -0.117 120.991 121.223 -0.193 0.000 2.017 439 L HA -0.151 3.868 4.340 -0.535 0.000 0.208 439 L C 2.240 178.914 176.870 -0.326 0.000 1.073 439 L CA 1.989 56.692 54.840 -0.228 0.000 0.745 439 L CB -0.611 41.371 42.059 -0.129 0.000 0.894 439 L HN 0.311 nan 8.230 nan 0.000 0.432 440 L N -0.476 120.476 121.223 -0.450 0.000 2.012 440 L HA -0.236 3.783 4.340 -0.535 0.000 0.210 440 L C 2.508 179.211 176.870 -0.278 0.000 1.073 440 L CA 2.182 56.745 54.840 -0.463 0.000 0.748 440 L CB -0.967 40.637 42.059 -0.759 0.000 0.891 440 L HN 0.476 nan 8.230 nan 0.000 0.431 441 Q N -0.344 119.307 119.800 -0.248 0.000 2.172 441 Q HA -0.025 3.994 4.340 -0.535 0.000 0.200 441 Q C 2.098 178.009 176.000 -0.149 0.000 0.964 441 Q CA 1.707 57.416 55.803 -0.156 0.000 0.855 441 Q CB -0.401 28.267 28.738 -0.118 0.000 0.918 441 Q HN 0.628 nan 8.270 nan 0.000 0.444 442 A N 0.083 122.762 122.820 -0.235 0.000 1.898 442 A HA -0.122 3.878 4.320 -0.535 0.000 0.216 442 A C 2.097 179.371 177.584 -0.517 0.000 1.181 442 A CA 1.359 53.189 52.037 -0.344 0.000 0.620 442 A CB -0.648 18.087 19.000 -0.442 0.000 0.819 442 A HN 0.451 nan 8.150 nan 0.000 0.442 443 I N -0.439 119.822 120.570 -0.514 0.000 2.226 443 I HA -0.249 3.600 4.170 -0.535 0.000 0.245 443 I C 2.287 178.424 176.117 0.034 0.000 1.100 443 I CA 1.279 62.397 61.300 -0.304 0.000 1.374 443 I CB -0.275 37.639 38.000 -0.144 0.000 1.057 443 I HN 0.305 nan 8.210 nan 0.000 0.413 444 I N 0.725 121.319 120.570 0.040 0.000 2.252 444 I HA -0.287 3.562 4.170 -0.535 0.000 0.245 444 I C 2.181 178.368 176.117 0.117 0.000 1.102 444 I CA 1.182 62.550 61.300 0.113 0.000 1.385 444 I CB -0.516 37.508 38.000 0.040 0.000 1.064 444 I HN 0.288 nan 8.210 nan 0.000 0.414 445 N N 0.374 119.118 118.700 0.072 0.000 2.104 445 N HA -0.261 4.158 4.740 -0.535 0.000 0.190 445 N C 1.794 177.429 175.510 0.209 0.000 1.024 445 N CA 1.520 54.639 53.050 0.115 0.000 0.853 445 N CB -0.581 37.954 38.487 0.080 0.000 1.008 445 N HN 0.397 nan 8.380 nan 0.000 0.424 446 Y N 1.255 121.629 120.300 0.122 0.000 2.263 446 Y HA -0.129 4.133 4.550 -0.479 0.000 0.292 446 Y C 2.120 178.187 175.900 0.277 0.000 1.130 446 Y CA 1.445 59.702 58.100 0.261 0.000 1.179 446 Y CB -0.364 38.324 38.460 0.381 0.000 0.998 446 Y HN 0.027 nan 8.280 nan 0.000 0.532 447 D N -0.480 120.074 120.400 0.255 0.000 2.117 447 D HA -0.197 4.122 4.640 -0.535 0.000 0.197 447 D C 1.717 178.097 176.300 0.133 0.000 0.987 447 D CA 1.641 55.765 54.000 0.207 0.000 0.829 447 D CB -0.196 40.765 40.800 0.268 0.000 0.961 447 D HN 0.248 nan 8.370 nan 0.000 0.460 448 N N -0.687 118.094 118.700 0.135 0.000 2.120 448 N HA -0.201 4.218 4.740 -0.535 0.000 0.188 448 N C 1.613 177.168 175.510 0.074 0.000 1.024 448 N CA 0.878 53.993 53.050 0.107 0.000 0.852 448 N CB -0.665 37.895 38.487 0.121 0.000 1.003 448 N HN 0.434 nan 8.380 nan 0.000 0.424 449 Y N 2.101 122.371 120.300 -0.050 0.000 2.181 449 Y HA -0.145 4.086 4.550 -0.531 0.000 0.288 449 Y C 2.275 178.070 175.900 -0.175 0.000 1.146 449 Y CA 1.525 59.566 58.100 -0.098 0.000 1.164 449 Y CB -0.062 38.331 38.460 -0.112 0.000 0.982 449 Y HN -0.063 nan 8.280 nan 0.000 0.515 450 R N -0.312 119.901 120.500 -0.480 0.000 2.117 450 R HA -0.188 3.832 4.340 -0.535 0.000 0.243 450 R C 2.118 178.202 176.300 -0.360 0.000 1.143 450 R CA 1.697 57.444 56.100 -0.589 0.000 0.968 450 R CB -0.749 29.179 30.300 -0.621 0.000 0.863 450 R HN 0.306 nan 8.270 nan 0.000 0.444 451 V N 1.405 121.258 119.914 -0.102 0.000 2.255 451 V HA -0.261 3.539 4.120 -0.535 0.000 0.247 451 V C 2.262 178.142 176.094 -0.356 0.000 1.051 451 V CA 1.936 64.172 62.300 -0.107 0.000 1.018 451 V CB -0.394 31.398 31.823 -0.051 0.000 0.641 451 V HN 0.275 nan 8.190 nan 0.000 0.445 452 I N -0.464 119.970 120.570 -0.226 0.000 2.252 452 I HA -0.210 3.639 4.170 -0.535 0.000 0.245 452 I C 2.734 178.747 176.117 -0.174 0.000 1.102 452 I CA 1.552 62.778 61.300 -0.124 0.000 1.385 452 I CB -0.494 37.492 38.000 -0.024 0.000 1.064 452 I HN 0.220 nan 8.210 nan 0.000 0.414 453 R N 1.402 121.695 120.500 -0.345 0.000 2.091 453 R HA -0.165 3.855 4.340 -0.535 0.000 0.238 453 R C 2.283 178.536 176.300 -0.077 0.000 1.136 453 R CA 1.823 57.775 56.100 -0.248 0.000 0.959 453 R CB -0.537 29.411 30.300 -0.587 0.000 0.856 453 R HN 0.416 nan 8.270 nan 0.000 0.437 454 G N -1.145 107.548 108.800 -0.178 0.000 2.471 454 G HA2 -0.218 3.421 3.960 -0.535 0.000 0.219 454 G HA3 -0.218 3.421 3.960 -0.535 0.000 0.219 454 G C 0.875 175.763 174.900 -0.020 0.000 1.125 454 G CA 0.801 45.852 45.100 -0.083 0.000 0.775 454 G HN 0.505 nan 8.290 nan 0.000 0.548 455 H N -1.107 117.950 119.070 -0.022 0.000 2.403 455 H HA 0.066 4.303 4.556 -0.532 0.000 0.298 455 H C 2.554 177.813 175.328 -0.116 0.000 1.059 455 H CA 1.084 57.103 56.048 -0.049 0.000 1.363 455 H CB 0.281 30.014 29.762 -0.049 0.000 1.410 455 H HN 0.394 nan 8.280 nan 0.000 0.528 456 Q N 0.332 120.083 119.800 -0.081 0.000 2.096 456 Q HA -0.039 3.981 4.340 -0.535 0.000 0.197 456 Q C -0.386 175.259 176.000 -0.591 0.000 0.964 456 Q CA 0.889 56.445 55.803 -0.410 0.000 0.838 456 Q CB 0.439 28.783 28.738 -0.656 0.000 0.906 456 Q HN 0.322 nan 8.270 nan 0.000 0.444 457 F N 1.369 121.324 119.950 0.007 0.000 2.449 457 F HA 0.411 4.619 4.527 -0.532 0.000 0.344 457 F C -1.903 173.900 175.800 0.006 0.000 1.180 457 F CA -2.294 55.709 58.000 0.005 0.000 1.209 457 F CB 0.808 39.804 39.000 -0.006 0.000 1.440 457 F HN 0.055 nan 8.300 nan 0.000 0.526 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.158 63.100 0.096 0.000 0.800 458 P CB 0.000 31.740 31.700 0.067 0.000 0.726