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 1h3i_1_B DATA FIRST_RESID 52 DATA SEQUENCE FFFDGSTLEG YYVDDALQGQ GVYTYEDGGV LQGTYVDGEL NGPAQEYDTD DATA SEQUENCE GRLIFKGQYK DNIRHGVCWI YYPDGGSLVG EVNEDGEMTG EKIAYVYPDE DATA SEQUENCE RTALYGKFID GEMIEGKLAT LMSTEEGRPH FELMPGNSVY HFDKSTSSCI DATA SEQUENCE STNALLPDPY ESERVYVAES LISSAGEGLF SKVAVGPNTV MSFYNGVRIT DATA SEQUENCE HQEVDSRDWA LNGNTLSLDE ETVIDVPEPY NHVSKYCASL GHKANHSFTP DATA SEQUENCE NCIYDMFVHP RFGPIKCIRT LRAVEADEEL TVAYGYDHSP PGK 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 52 F HA 0.000 nan 4.527 nan 0.000 0.279 52 F C 0.000 175.755 175.800 -0.076 0.000 0.967 52 F CA 0.000 57.945 58.000 -0.091 0.000 1.383 52 F CB 0.000 38.743 39.000 -0.429 0.000 1.145 53 F N 1.885 121.487 119.950 -0.579 0.000 2.039 53 F HA 0.052 4.577 4.527 -0.003 0.000 0.294 53 F C 1.493 176.931 175.800 -0.603 0.000 1.130 53 F CA 1.424 58.919 58.000 -0.841 0.000 1.189 53 F CB -0.742 37.486 39.000 -1.287 0.000 0.983 53 F HN 0.094 nan 8.300 nan 0.000 0.471 54 F N -1.044 118.993 119.950 0.144 0.000 2.928 54 F HA 0.426 4.950 4.527 -0.004 0.000 0.337 54 F C -0.545 175.295 175.800 0.067 0.000 1.259 54 F CA -1.834 56.205 58.000 0.064 0.000 1.267 54 F CB -1.196 37.828 39.000 0.040 0.000 0.986 54 F HN -0.224 nan 8.300 nan 0.000 0.507 55 D N 0.519 121.084 120.400 0.274 0.000 2.277 55 D HA 0.506 5.144 4.640 -0.003 0.000 0.250 55 D C 1.347 177.746 176.300 0.165 0.000 1.032 55 D CA 0.484 54.625 54.000 0.235 0.000 0.947 55 D CB 1.937 42.896 40.800 0.265 0.000 1.159 55 D HN 0.320 nan 8.370 nan 0.000 0.460 56 G N 1.638 110.520 108.800 0.136 0.000 3.475 56 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.670 56 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.670 56 G C 0.307 175.262 174.900 0.091 0.000 0.911 56 G CA 1.267 46.428 45.100 0.101 0.000 0.746 56 G HN 0.564 nan 8.290 nan 0.000 1.236 57 S N -2.422 113.331 115.700 0.088 0.000 2.719 57 S HA 0.756 5.224 4.470 -0.003 0.000 0.285 57 S C 0.024 174.675 174.600 0.085 0.000 1.137 57 S CA -0.046 58.200 58.200 0.076 0.000 1.012 57 S CB 1.859 65.098 63.200 0.065 0.000 1.134 57 S HN 0.861 nan 8.310 nan 0.000 0.544 58 T N -0.090 114.507 114.554 0.073 0.000 2.647 58 T HA 0.765 5.113 4.350 -0.003 0.000 0.295 58 T C -1.670 173.071 174.700 0.068 0.000 1.126 58 T CA -0.523 61.621 62.100 0.074 0.000 1.040 58 T CB 1.202 70.106 68.868 0.061 0.000 1.472 58 T HN 0.549 nan 8.240 nan 0.000 0.500 59 L N 0.245 121.508 121.223 0.066 0.000 2.947 59 L HA 0.451 4.789 4.340 -0.003 0.000 0.267 59 L C -1.532 175.375 176.870 0.061 0.000 1.004 59 L CA -0.545 54.334 54.840 0.066 0.000 0.937 59 L CB 1.949 44.051 42.059 0.072 0.000 1.496 59 L HN 0.736 nan 8.230 nan 0.000 0.409 60 E N 1.134 121.375 120.200 0.068 0.000 3.306 60 E HA 0.352 4.700 4.350 -0.003 0.000 0.197 60 E C 0.266 176.915 176.600 0.082 0.000 0.980 60 E CA -0.040 56.400 56.400 0.066 0.000 1.259 60 E CB 1.093 30.833 29.700 0.066 0.000 1.112 60 E HN 0.714 nan 8.360 nan 0.000 0.458 61 G N 1.290 110.123 108.800 0.055 0.000 3.568 61 G HA2 -0.134 3.823 3.960 -0.003 0.000 0.233 61 G HA3 -0.134 3.823 3.960 -0.003 0.000 0.233 61 G C -0.105 174.827 174.900 0.054 0.000 1.064 61 G CA 0.487 45.591 45.100 0.006 0.000 0.931 61 G HN 0.403 nan 8.290 nan 0.000 0.493 62 Y N -1.341 118.926 120.300 -0.055 0.000 2.675 62 Y HA 0.777 5.324 4.550 -0.003 0.000 0.328 62 Y C -0.798 175.046 175.900 -0.094 0.000 1.092 62 Y CA -1.985 56.122 58.100 0.011 0.000 1.190 62 Y CB 1.262 39.746 38.460 0.040 0.000 1.350 62 Y HN 0.437 nan 8.280 nan 0.000 0.525 63 Y N 0.119 120.499 120.300 0.133 0.000 2.350 63 Y HA 0.574 5.121 4.550 -0.004 0.000 0.338 63 Y C -0.973 174.992 175.900 0.108 0.000 0.961 63 Y CA -1.215 56.901 58.100 0.026 0.000 1.100 63 Y CB 2.306 40.774 38.460 0.014 0.000 1.179 63 Y HN 0.457 nan 8.280 nan 0.000 0.454 64 V N 4.053 124.064 119.914 0.161 0.000 2.250 64 V HA 0.224 4.342 4.120 -0.003 0.000 0.268 64 V C -0.791 175.369 176.094 0.110 0.000 1.043 64 V CA -0.972 61.420 62.300 0.154 0.000 0.814 64 V CB 0.503 32.411 31.823 0.141 0.000 1.072 64 V HN 0.903 nan 8.190 nan 0.000 0.451 65 D N 3.175 123.649 120.400 0.123 0.000 2.716 65 D HA -0.180 4.458 4.640 -0.003 0.000 0.239 65 D C 0.652 177.010 176.300 0.098 0.000 1.125 65 D CA 1.263 55.316 54.000 0.088 0.000 0.681 65 D CB -0.835 40.000 40.800 0.058 0.000 1.070 65 D HN 0.873 nan 8.370 nan 0.000 0.432 66 D N -3.362 117.147 120.400 0.182 0.000 2.946 66 D HA -0.205 4.433 4.640 -0.003 0.000 0.202 66 D C 0.429 176.788 176.300 0.099 0.000 1.068 66 D CA 1.499 55.624 54.000 0.208 0.000 1.011 66 D CB -1.264 39.598 40.800 0.104 0.000 1.105 66 D HN 0.645 nan 8.370 nan 0.000 0.425 67 A N 0.815 123.658 122.820 0.038 0.000 2.404 67 A HA 0.438 4.756 4.320 -0.003 0.000 0.273 67 A C 0.316 177.777 177.584 -0.206 0.000 1.144 67 A CA -0.324 51.680 52.037 -0.055 0.000 0.806 67 A CB 0.465 19.442 19.000 -0.038 0.000 1.080 67 A HN 0.246 nan 8.150 nan 0.000 0.509 68 L N 2.162 123.176 121.223 -0.350 0.000 2.426 68 L HA 0.464 4.802 4.340 -0.003 0.000 0.271 68 L C -0.029 176.548 176.870 -0.489 0.000 1.169 68 L CA 0.620 55.047 54.840 -0.688 0.000 0.836 68 L CB 0.794 42.398 42.059 -0.757 0.000 1.112 68 L HN 0.691 nan 8.230 nan 0.000 0.465 69 Q N 3.258 122.664 119.800 -0.656 0.000 2.327 69 Q HA 0.705 5.043 4.340 -0.003 0.000 0.270 69 Q C 0.012 175.665 176.000 -0.579 0.000 1.022 69 Q CA 0.386 55.784 55.803 -0.675 0.000 0.773 69 Q CB 1.582 29.584 28.738 -1.225 0.000 1.251 69 Q HN 1.157 nan 8.270 nan 0.000 0.457 70 G N 2.096 110.759 108.800 -0.228 0.000 2.475 70 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.223 70 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.223 70 G C -1.141 173.785 174.900 0.043 0.000 1.201 70 G CA -0.847 44.212 45.100 -0.068 0.000 0.962 70 G HN 0.480 nan 8.290 nan 0.000 0.586 71 Q N 1.470 121.299 119.800 0.049 0.000 2.296 71 Q HA 0.551 4.889 4.340 -0.003 0.000 0.262 71 Q C 0.469 176.509 176.000 0.067 0.000 0.981 71 Q CA 0.744 56.604 55.803 0.096 0.000 0.905 71 Q CB 0.890 29.676 28.738 0.080 0.000 1.186 71 Q HN 1.461 nan 8.270 nan 0.000 0.399 72 G N 0.297 109.192 108.800 0.158 0.000 2.696 72 G HA2 0.575 4.533 3.960 -0.003 0.000 0.295 72 G HA3 0.575 4.533 3.960 -0.003 0.000 0.295 72 G C -1.317 173.670 174.900 0.146 0.000 1.398 72 G CA -0.458 44.660 45.100 0.030 0.000 0.920 72 G HN 0.336 nan 8.290 nan 0.000 0.492 73 V N 0.774 120.727 119.914 0.066 0.000 2.513 73 V HA 0.648 4.766 4.120 -0.003 0.000 0.299 73 V C -1.123 175.029 176.094 0.097 0.000 1.035 73 V CA -0.740 61.611 62.300 0.087 0.000 0.889 73 V CB 1.434 33.292 31.823 0.059 0.000 0.988 73 V HN 0.751 nan 8.190 nan 0.000 0.440 74 Y N 1.895 122.146 120.300 -0.081 0.000 2.457 74 Y HA 0.562 5.110 4.550 -0.003 0.000 0.343 74 Y C -0.040 175.710 175.900 -0.250 0.000 0.994 74 Y CA -0.382 57.625 58.100 -0.156 0.000 1.031 74 Y CB 2.258 40.610 38.460 -0.179 0.000 1.246 74 Y HN 0.625 nan 8.280 nan 0.000 0.449 75 T N 6.231 120.375 114.554 -0.682 0.000 2.744 75 T HA 0.315 4.663 4.350 -0.003 0.000 0.291 75 T C -0.656 173.753 174.700 -0.485 0.000 0.957 75 T CA -0.146 61.689 62.100 -0.442 0.000 1.002 75 T CB -0.107 68.597 68.868 -0.273 0.000 0.919 75 T HN 0.488 nan 8.240 nan 0.000 0.468 76 Y N 1.423 121.712 120.300 -0.018 0.000 2.296 76 Y HA 0.043 4.591 4.550 -0.004 0.000 0.343 76 Y C 2.086 177.997 175.900 0.019 0.000 1.292 76 Y CA -0.362 57.789 58.100 0.084 0.000 1.490 76 Y CB 0.566 39.095 38.460 0.115 0.000 1.359 76 Y HN 0.739 nan 8.280 nan 0.000 0.599 77 E N 1.023 121.381 120.200 0.263 0.000 2.049 77 E HA -0.289 4.058 4.350 -0.003 0.000 0.198 77 E C 1.133 177.799 176.600 0.109 0.000 1.007 77 E CA 1.684 58.165 56.400 0.134 0.000 0.809 77 E CB -0.197 29.572 29.700 0.115 0.000 0.749 77 E HN 0.839 nan 8.360 nan 0.000 0.450 78 D N -1.222 119.253 120.400 0.126 0.000 2.332 78 D HA -0.012 4.625 4.640 -0.003 0.000 0.244 78 D C 1.142 177.510 176.300 0.114 0.000 1.136 78 D CA 0.848 54.906 54.000 0.096 0.000 0.884 78 D CB 0.215 41.056 40.800 0.068 0.000 0.906 78 D HN 0.465 nan 8.370 nan 0.000 0.520 79 G N -0.227 108.647 108.800 0.122 0.000 2.234 79 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.260 79 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.260 79 G C 0.749 175.745 174.900 0.160 0.000 0.987 79 G CA 0.151 45.317 45.100 0.110 0.000 0.625 79 G HN 0.799 nan 8.290 nan 0.000 0.532 80 G N -0.679 108.266 108.800 0.240 0.000 2.559 80 G HA2 0.499 4.457 3.960 -0.003 0.000 0.235 80 G HA3 0.499 4.457 3.960 -0.003 0.000 0.235 80 G C -0.016 175.065 174.900 0.302 0.000 1.266 80 G CA 0.560 45.860 45.100 0.334 0.000 0.847 80 G HN 1.113 nan 8.290 nan 0.000 0.583 81 V N 2.639 122.712 119.914 0.265 0.000 2.448 81 V HA 0.374 4.492 4.120 -0.003 0.000 0.295 81 V C -0.110 176.063 176.094 0.132 0.000 1.025 81 V CA -0.748 61.627 62.300 0.125 0.000 0.859 81 V CB 1.272 33.153 31.823 0.096 0.000 0.988 81 V HN 0.709 nan 8.190 nan 0.000 0.431 82 L N 4.648 125.845 121.223 -0.043 0.000 2.282 82 L HA 0.611 4.949 4.340 -0.003 0.000 0.288 82 L C -0.272 176.636 176.870 0.064 0.000 1.033 82 L CA 0.180 55.025 54.840 0.008 0.000 0.807 82 L CB 1.495 43.428 42.059 -0.210 0.000 1.209 82 L HN 0.800 nan 8.230 nan 0.000 0.423 83 Q N 3.731 123.601 119.800 0.118 0.000 2.456 83 Q HA 0.669 5.007 4.340 -0.003 0.000 0.252 83 Q C -0.662 175.409 176.000 0.119 0.000 1.042 83 Q CA -0.424 55.455 55.803 0.126 0.000 0.766 83 Q CB 1.131 29.960 28.738 0.152 0.000 1.196 83 Q HN 0.974 nan 8.270 nan 0.000 0.504 84 G N 1.190 110.051 108.800 0.101 0.000 2.568 84 G HA2 0.535 4.493 3.960 -0.003 0.000 0.313 84 G HA3 0.535 4.493 3.960 -0.003 0.000 0.313 84 G C -0.907 173.988 174.900 -0.007 0.000 1.227 84 G CA -0.497 44.590 45.100 -0.023 0.000 0.979 84 G HN 0.417 nan 8.290 nan 0.000 0.486 85 T N 0.785 115.279 114.554 -0.099 0.000 2.767 85 T HA 0.464 4.812 4.350 -0.003 0.000 0.288 85 T C -1.204 173.371 174.700 -0.209 0.000 0.963 85 T CA 0.241 62.315 62.100 -0.042 0.000 1.019 85 T CB 0.507 69.373 68.868 -0.004 0.000 0.923 85 T HN 0.282 nan 8.240 nan 0.000 0.468 86 Y N 1.319 121.559 120.300 -0.100 0.000 2.409 86 Y HA 0.606 5.154 4.550 -0.004 0.000 0.339 86 Y C -0.078 175.740 175.900 -0.137 0.000 1.033 86 Y CA -1.045 56.975 58.100 -0.133 0.000 1.094 86 Y CB 1.652 40.002 38.460 -0.183 0.000 1.210 86 Y HN 0.286 nan 8.280 nan 0.000 0.456 87 V N 2.826 122.752 119.914 0.020 0.000 2.447 87 V HA 0.213 4.331 4.120 -0.003 0.000 0.292 87 V C -0.754 175.334 176.094 -0.009 0.000 1.021 87 V CA -1.045 61.245 62.300 -0.016 0.000 0.850 87 V CB 1.338 33.148 31.823 -0.022 0.000 1.005 87 V HN 0.882 nan 8.190 nan 0.000 0.426 88 D N 4.459 124.841 120.400 -0.029 0.000 2.699 88 D HA -0.164 4.474 4.640 -0.003 0.000 0.239 88 D C 1.322 177.617 176.300 -0.008 0.000 1.136 88 D CA 2.061 56.048 54.000 -0.022 0.000 0.668 88 D CB -0.958 39.837 40.800 -0.009 0.000 1.060 88 D HN 1.460 nan 8.370 nan 0.000 0.429 89 G N -0.286 108.508 108.800 -0.010 0.000 2.175 89 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.265 89 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.265 89 G C 0.205 175.201 174.900 0.160 0.000 0.979 89 G CA 0.849 45.962 45.100 0.020 0.000 0.663 89 G HN 0.556 nan 8.290 nan 0.000 0.533 90 E N -0.878 119.395 120.200 0.121 0.000 2.288 90 E HA 0.529 4.877 4.350 -0.003 0.000 0.268 90 E C 0.335 176.846 176.600 -0.148 0.000 0.885 90 E CA -1.099 55.310 56.400 0.016 0.000 0.767 90 E CB 1.430 31.113 29.700 -0.028 0.000 1.220 90 E HN 0.172 nan 8.360 nan 0.000 0.427 91 L N 3.290 124.303 121.223 -0.351 0.000 2.615 91 L HA 0.067 4.405 4.340 -0.003 0.000 0.271 91 L C -0.213 176.539 176.870 -0.197 0.000 1.183 91 L CA 0.510 55.050 54.840 -0.499 0.000 0.933 91 L CB -0.264 41.395 42.059 -0.666 0.000 1.199 91 L HN 0.335 nan 8.230 nan 0.000 0.487 92 N N 3.586 122.189 118.700 -0.162 0.000 2.599 92 N HA 0.519 5.257 4.740 -0.003 0.000 0.283 92 N C -0.196 175.296 175.510 -0.031 0.000 1.160 92 N CA 0.062 53.076 53.050 -0.059 0.000 0.869 92 N CB 2.219 40.671 38.487 -0.058 0.000 1.448 92 N HN 0.799 nan 8.380 nan 0.000 0.535 93 G N 2.462 111.273 108.800 0.019 0.000 2.373 93 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.634 93 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.634 93 G C -3.313 171.633 174.900 0.078 0.000 1.267 93 G CA -1.072 44.048 45.100 0.035 0.000 1.008 93 G HN 0.274 nan 8.290 nan 0.000 0.497 94 P HA 0.473 nan 4.420 nan 0.000 0.268 94 P C -0.006 177.374 177.300 0.133 0.000 1.208 94 P CA 1.077 64.229 63.100 0.087 0.000 0.777 94 P CB 1.100 32.833 31.700 0.056 0.000 0.875 95 A N 1.660 124.591 122.820 0.185 0.000 2.605 95 A HA 0.564 4.882 4.320 -0.003 0.000 0.294 95 A C -1.623 176.113 177.584 0.254 0.000 1.062 95 A CA -0.505 51.687 52.037 0.259 0.000 0.682 95 A CB 1.297 20.567 19.000 0.450 0.000 1.278 95 A HN 0.499 nan 8.150 nan 0.000 0.410 96 Q N 0.495 120.413 119.800 0.197 0.000 2.372 96 Q HA 0.549 4.887 4.340 -0.003 0.000 0.273 96 Q C -1.323 174.679 176.000 0.003 0.000 1.078 96 Q CA -0.547 55.289 55.803 0.055 0.000 0.806 96 Q CB 2.890 31.557 28.738 -0.119 0.000 1.332 96 Q HN 0.771 nan 8.270 nan 0.000 0.435 97 E N 1.199 121.378 120.200 -0.035 0.000 2.227 97 E HA 0.531 4.879 4.350 -0.003 0.000 0.268 97 E C -1.401 174.978 176.600 -0.368 0.000 0.907 97 E CA -0.635 55.756 56.400 -0.014 0.000 0.786 97 E CB 1.770 31.615 29.700 0.242 0.000 1.191 97 E HN 0.371 nan 8.360 nan 0.000 0.411 98 Y N 0.041 120.394 120.300 0.088 0.000 2.536 98 Y HA 0.271 4.819 4.550 -0.004 0.000 0.347 98 Y C 0.121 176.107 175.900 0.143 0.000 1.000 98 Y CA -1.083 57.059 58.100 0.071 0.000 1.051 98 Y CB 1.455 39.867 38.460 -0.080 0.000 1.259 98 Y HN 0.447 nan 8.280 nan 0.000 0.468 99 D N -0.262 120.326 120.400 0.313 0.000 2.398 99 D HA 0.121 4.759 4.640 -0.003 0.000 0.247 99 D C 0.958 177.419 176.300 0.270 0.000 1.227 99 D CA 0.158 54.308 54.000 0.249 0.000 0.980 99 D CB 1.303 42.233 40.800 0.216 0.000 1.106 99 D HN 0.661 nan 8.370 nan 0.000 0.493 100 T N -0.129 114.552 114.554 0.212 0.000 2.849 100 T HA -0.176 4.172 4.350 -0.003 0.000 0.270 100 T C 0.525 175.365 174.700 0.232 0.000 1.066 100 T CA 1.499 63.716 62.100 0.194 0.000 1.130 100 T CB -0.249 68.705 68.868 0.143 0.000 0.864 100 T HN 0.461 nan 8.240 nan 0.000 0.481 101 D N 0.068 120.617 120.400 0.249 0.000 2.325 101 D HA 0.359 4.997 4.640 -0.003 0.000 0.225 101 D C 1.368 177.916 176.300 0.414 0.000 1.096 101 D CA 0.372 54.542 54.000 0.283 0.000 0.844 101 D CB -0.586 40.324 40.800 0.183 0.000 0.925 101 D HN 0.358 nan 8.370 nan 0.000 0.513 102 G N 1.223 110.326 108.800 0.505 0.000 2.159 102 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.256 102 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.256 102 G C 0.287 175.526 174.900 0.564 0.000 0.977 102 G CA 0.062 45.581 45.100 0.698 0.000 0.652 102 G HN 0.682 nan 8.290 nan 0.000 0.531 103 R N 0.303 121.049 120.500 0.410 0.000 2.410 103 R HA 0.644 4.982 4.340 -0.003 0.000 0.288 103 R C 0.409 176.897 176.300 0.313 0.000 1.051 103 R CA -0.985 55.304 56.100 0.314 0.000 1.021 103 R CB 1.030 31.443 30.300 0.189 0.000 1.032 103 R HN 0.315 nan 8.270 nan 0.000 0.481 104 L N 6.037 127.366 121.223 0.177 0.000 2.477 104 L HA 0.064 4.402 4.340 -0.003 0.000 0.272 104 L C 0.811 177.677 176.870 -0.008 0.000 1.157 104 L CA 0.087 54.861 54.840 -0.109 0.000 0.889 104 L CB 0.391 42.308 42.059 -0.237 0.000 1.158 104 L HN 0.919 nan 8.230 nan 0.000 0.473 105 I N 2.328 122.929 120.570 0.052 0.000 4.227 105 I HA 0.353 4.521 4.170 -0.003 0.000 0.334 105 I C -0.290 175.992 176.117 0.274 0.000 1.341 105 I CA -0.294 61.126 61.300 0.200 0.000 1.123 105 I CB 0.610 38.698 38.000 0.147 0.000 1.097 105 I HN 0.430 nan 8.210 nan 0.000 0.399 106 F N 2.199 122.187 119.950 0.063 0.000 2.635 106 F HA 0.608 5.133 4.527 -0.004 0.000 0.314 106 F C -1.492 174.333 175.800 0.042 0.000 1.119 106 F CA -0.726 57.284 58.000 0.017 0.000 1.000 106 F CB 1.582 40.570 39.000 -0.019 0.000 1.278 106 F HN -0.112 nan 8.300 nan 0.000 0.446 107 K N 4.687 124.558 120.400 -0.882 0.000 2.565 107 K HA 0.758 5.076 4.320 -0.003 0.000 0.249 107 K C -0.827 175.211 176.600 -0.936 0.000 0.958 107 K CA -0.288 55.612 56.287 -0.645 0.000 0.806 107 K CB 1.820 34.215 32.500 -0.176 0.000 1.194 107 K HN 1.058 nan 8.250 nan 0.000 0.434 108 G N 1.984 110.372 108.800 -0.687 0.000 2.539 108 G HA2 0.217 4.175 3.960 -0.003 0.000 0.138 108 G HA3 0.217 4.175 3.960 -0.003 0.000 0.138 108 G C -1.907 172.967 174.900 -0.043 0.000 1.148 108 G CA -0.420 44.467 45.100 -0.356 0.000 1.057 108 G HN 0.547 nan 8.290 nan 0.000 0.511 109 Q N -0.658 119.164 119.800 0.037 0.000 2.534 109 Q HA 0.635 4.973 4.340 -0.003 0.000 0.290 109 Q C -2.144 173.836 176.000 -0.033 0.000 0.991 109 Q CA -0.852 55.003 55.803 0.087 0.000 0.783 109 Q CB 1.914 30.700 28.738 0.081 0.000 1.470 109 Q HN 0.614 nan 8.270 nan 0.000 0.406 110 Y N -0.068 120.276 120.300 0.073 0.000 2.562 110 Y HA 0.660 5.207 4.550 -0.004 0.000 0.343 110 Y C -0.245 175.622 175.900 -0.054 0.000 1.025 110 Y CA -0.706 57.401 58.100 0.011 0.000 1.082 110 Y CB 2.731 41.149 38.460 -0.070 0.000 1.264 110 Y HN 0.627 nan 8.280 nan 0.000 0.478 111 K N 1.901 122.347 120.400 0.076 0.000 2.615 111 K HA 0.225 4.543 4.320 -0.003 0.000 0.249 111 K C -1.526 175.057 176.600 -0.029 0.000 0.977 111 K CA -0.458 55.786 56.287 -0.073 0.000 0.833 111 K CB 0.928 33.234 32.500 -0.323 0.000 1.208 111 K HN 0.784 nan 8.250 nan 0.000 0.443 112 D N 3.788 124.165 120.400 -0.038 0.000 2.723 112 D HA -0.207 4.431 4.640 -0.003 0.000 0.236 112 D C -0.532 175.759 176.300 -0.014 0.000 1.138 112 D CA 1.188 55.168 54.000 -0.033 0.000 0.676 112 D CB -0.823 39.958 40.800 -0.033 0.000 1.069 112 D HN 0.924 nan 8.370 nan 0.000 0.430 113 N N -1.630 117.059 118.700 -0.018 0.000 2.800 113 N HA -0.218 4.520 4.740 -0.003 0.000 0.250 113 N C -0.069 175.524 175.510 0.138 0.000 1.078 113 N CA 1.199 54.225 53.050 -0.040 0.000 0.804 113 N CB -1.055 37.378 38.487 -0.091 0.000 1.135 113 N HN 0.572 nan 8.380 nan 0.000 0.565 114 I N 1.168 121.877 120.570 0.231 0.000 2.509 114 I HA 0.280 4.448 4.170 -0.003 0.000 0.293 114 I C 0.621 176.817 176.117 0.132 0.000 1.020 114 I CA -0.811 60.607 61.300 0.196 0.000 1.088 114 I CB 1.852 39.901 38.000 0.081 0.000 1.267 114 I HN -0.227 nan 8.210 nan 0.000 0.430 115 R N 3.451 123.860 120.500 -0.152 0.000 2.570 115 R HA 0.122 4.460 4.340 -0.003 0.000 0.277 115 R C -0.464 175.780 176.300 -0.093 0.000 1.039 115 R CA -0.065 55.749 56.100 -0.476 0.000 1.065 115 R CB 0.506 30.529 30.300 -0.463 0.000 0.964 115 R HN 0.568 nan 8.270 nan 0.000 0.428 116 H N 0.994 119.955 119.070 -0.181 0.000 3.701 116 H HA 0.313 4.867 4.556 -0.003 0.000 0.241 116 H C 1.420 176.699 175.328 -0.081 0.000 1.585 116 H CA 0.640 56.633 56.048 -0.092 0.000 1.538 116 H CB -0.219 29.511 29.762 -0.054 0.000 0.731 116 H HN 0.633 nan 8.280 nan 0.000 0.768 117 G N 0.339 108.914 108.800 -0.374 0.000 2.793 117 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.927 117 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.927 117 G C -0.395 174.384 174.900 -0.201 0.000 0.975 117 G CA 0.721 45.633 45.100 -0.314 0.000 1.071 117 G HN 0.456 nan 8.290 nan 0.000 0.985 118 V N 0.135 119.953 119.914 -0.160 0.000 2.439 118 V HA 0.322 4.440 4.120 -0.003 0.000 0.271 118 V C 0.400 176.375 176.094 -0.199 0.000 1.040 118 V CA -0.268 61.913 62.300 -0.197 0.000 1.002 118 V CB -0.087 31.627 31.823 -0.182 0.000 1.000 118 V HN 0.690 nan 8.190 nan 0.000 0.477 119 C N 4.382 123.521 119.300 -0.268 0.000 2.614 119 C HA 0.681 5.139 4.460 -0.003 0.000 0.320 119 C C -0.663 174.075 174.990 -0.420 0.000 1.200 119 C CA -1.171 57.677 59.018 -0.284 0.000 1.700 119 C CB 1.617 29.287 27.740 -0.116 0.000 2.275 119 C HN 0.898 nan 8.230 nan 0.000 0.492 120 W N 1.568 122.531 121.300 -0.562 0.000 2.632 120 W HA 0.767 5.424 4.660 -0.004 0.000 0.328 120 W C -0.434 175.634 176.519 -0.750 0.000 1.044 120 W CA -0.462 56.483 57.345 -0.667 0.000 1.225 120 W CB 0.725 29.710 29.460 -0.793 0.000 1.396 120 W HN 0.323 nan 8.180 nan 0.000 0.499 121 I N 3.233 123.504 120.570 -0.499 0.000 2.433 121 I HA 0.358 4.526 4.170 -0.003 0.000 0.292 121 I C -1.062 174.606 176.117 -0.749 0.000 1.001 121 I CA -1.230 59.810 61.300 -0.433 0.000 1.119 121 I CB 1.300 39.128 38.000 -0.287 0.000 1.289 121 I HN 0.274 nan 8.210 nan 0.000 0.438 122 Y N 4.768 124.882 120.300 -0.309 0.000 2.393 122 Y HA 0.494 5.042 4.550 -0.004 0.000 0.341 122 Y C -0.650 175.034 175.900 -0.360 0.000 0.988 122 Y CA -0.753 57.144 58.100 -0.339 0.000 1.078 122 Y CB 1.276 39.652 38.460 -0.140 0.000 1.203 122 Y HN 0.334 nan 8.280 nan 0.000 0.453 123 Y N 2.581 122.964 120.300 0.139 0.000 2.376 123 Y HA 0.273 4.821 4.550 -0.003 0.000 0.325 123 Y C -1.495 174.439 175.900 0.057 0.000 1.199 123 Y CA -2.427 55.703 58.100 0.051 0.000 1.206 123 Y CB 0.856 39.285 38.460 -0.051 0.000 1.229 123 Y HN 0.469 nan 8.280 nan 0.000 0.480 124 P HA -0.153 nan 4.420 nan 0.000 0.222 124 P C 0.239 177.620 177.300 0.136 0.000 1.147 124 P CA 1.500 64.689 63.100 0.150 0.000 0.790 124 P CB 0.031 31.811 31.700 0.134 0.000 0.780 125 D N -2.472 117.992 120.400 0.106 0.000 2.349 125 D HA 0.133 4.771 4.640 -0.003 0.000 0.224 125 D C 1.479 177.898 176.300 0.199 0.000 1.029 125 D CA 0.723 54.799 54.000 0.127 0.000 0.879 125 D CB -0.665 40.099 40.800 -0.061 0.000 0.906 125 D HN 0.204 nan 8.370 nan 0.000 0.528 126 G N -0.965 107.938 108.800 0.173 0.000 2.238 126 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.217 126 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.217 126 G C 0.695 175.707 174.900 0.187 0.000 0.996 126 G CA -0.186 45.027 45.100 0.187 0.000 0.632 126 G HN 0.763 nan 8.290 nan 0.000 0.503 127 G N 0.045 108.958 108.800 0.187 0.000 2.599 127 G HA2 0.701 4.659 3.960 -0.003 0.000 0.264 127 G HA3 0.701 4.659 3.960 -0.003 0.000 0.264 127 G C 0.250 175.194 174.900 0.073 0.000 1.200 127 G CA 1.135 46.317 45.100 0.136 0.000 0.896 127 G HN 1.764 nan 8.290 nan 0.000 0.536 128 S N -1.383 114.202 115.700 -0.192 0.000 2.625 128 S HA 0.645 5.113 4.470 -0.003 0.000 0.271 128 S C -1.575 172.817 174.600 -0.346 0.000 1.161 128 S CA -0.839 57.174 58.200 -0.313 0.000 0.820 128 S CB 1.923 65.072 63.200 -0.085 0.000 1.137 128 S HN 0.922 nan 8.310 nan 0.000 0.470 129 L N 1.672 122.661 121.223 -0.390 0.000 2.406 129 L HA 0.816 5.154 4.340 -0.003 0.000 0.272 129 L C -1.398 175.172 176.870 -0.500 0.000 0.980 129 L CA -0.358 54.276 54.840 -0.345 0.000 0.831 129 L CB 1.630 43.576 42.059 -0.189 0.000 1.253 129 L HN 0.815 nan 8.230 nan 0.000 0.406 130 V N 2.363 121.905 119.914 -0.621 0.000 2.914 130 V HA 1.092 5.210 4.120 -0.003 0.000 0.314 130 V C 0.222 175.960 176.094 -0.594 0.000 1.084 130 V CA -0.221 61.575 62.300 -0.840 0.000 0.963 130 V CB 1.295 32.348 31.823 -1.285 0.000 1.025 130 V HN 1.036 nan 8.190 nan 0.000 0.432 131 G N 0.668 109.154 108.800 -0.522 0.000 2.347 131 G HA2 0.290 4.247 3.960 -0.003 0.000 0.303 131 G HA3 0.290 4.247 3.960 -0.003 0.000 0.303 131 G C -1.479 173.255 174.900 -0.278 0.000 1.481 131 G CA -0.874 44.019 45.100 -0.345 0.000 0.914 131 G HN 0.605 nan 8.290 nan 0.000 0.638 132 E N 0.190 120.266 120.200 -0.206 0.000 2.265 132 E HA 0.302 4.650 4.350 -0.003 0.000 0.272 132 E C 0.660 177.153 176.600 -0.178 0.000 1.067 132 E CA -0.046 56.243 56.400 -0.186 0.000 0.900 132 E CB 1.621 31.233 29.700 -0.147 0.000 1.017 132 E HN 0.298 nan 8.360 nan 0.000 0.431 133 V N 4.134 123.939 119.914 -0.182 0.000 3.185 133 V HA -0.040 4.078 4.120 -0.003 0.000 0.305 133 V C 0.878 176.895 176.094 -0.129 0.000 1.090 133 V CA -0.145 62.068 62.300 -0.144 0.000 1.107 133 V CB 1.229 32.978 31.823 -0.122 0.000 1.061 133 V HN 0.637 nan 8.190 nan 0.000 0.480 134 N N 0.928 119.574 118.700 -0.091 0.000 2.366 134 N HA 0.092 4.830 4.740 -0.003 0.000 0.277 134 N C 1.358 176.840 175.510 -0.045 0.000 1.275 134 N CA 0.228 53.238 53.050 -0.067 0.000 0.964 134 N CB 0.310 38.769 38.487 -0.048 0.000 1.167 134 N HN 0.764 nan 8.380 nan 0.000 0.568 135 E N -0.676 119.511 120.200 -0.023 0.000 2.160 135 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 135 E C -0.248 176.360 176.600 0.013 0.000 0.991 135 E CA 1.359 57.764 56.400 0.008 0.000 0.810 135 E CB -0.106 29.599 29.700 0.008 0.000 0.742 135 E HN 0.460 nan 8.360 nan 0.000 0.466 136 D N 0.140 120.537 120.400 -0.006 0.000 2.340 136 D HA 0.086 4.724 4.640 -0.003 0.000 0.220 136 D C 0.992 177.283 176.300 -0.014 0.000 1.039 136 D CA 0.874 54.870 54.000 -0.006 0.000 0.866 136 D CB 0.824 41.616 40.800 -0.013 0.000 0.913 136 D HN 0.462 nan 8.370 nan 0.000 0.523 137 G N 1.431 110.217 108.800 -0.025 0.000 2.132 137 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.234 137 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.234 137 G C -0.010 174.850 174.900 -0.067 0.000 0.989 137 G CA -0.247 44.824 45.100 -0.050 0.000 0.676 137 G HN 0.342 nan 8.290 nan 0.000 0.522 138 E N -0.381 119.784 120.200 -0.058 0.000 2.212 138 E HA 0.575 4.923 4.350 -0.003 0.000 0.270 138 E C 0.627 177.186 176.600 -0.069 0.000 0.956 138 E CA -1.102 55.262 56.400 -0.059 0.000 0.825 138 E CB 0.706 30.379 29.700 -0.046 0.000 1.167 138 E HN 0.046 nan 8.360 nan 0.000 0.400 139 M N 2.373 121.931 119.600 -0.070 0.000 3.442 139 M HA 0.114 4.592 4.480 -0.003 0.000 0.232 139 M C -0.702 175.570 176.300 -0.047 0.000 1.508 139 M CA 0.574 55.819 55.300 -0.092 0.000 1.647 139 M CB -1.113 31.419 32.600 -0.114 0.000 1.126 139 M HN 0.344 nan 8.290 nan 0.000 0.557 140 T N 0.831 115.355 114.554 -0.050 0.000 2.847 140 T HA 0.783 5.131 4.350 -0.003 0.000 0.291 140 T C 0.278 174.955 174.700 -0.039 0.000 0.998 140 T CA -0.555 61.532 62.100 -0.022 0.000 0.967 140 T CB 1.991 70.844 68.868 -0.026 0.000 0.954 140 T HN 0.792 nan 8.240 nan 0.000 0.441 141 G N 1.912 110.698 108.800 -0.022 0.000 2.341 141 G HA2 0.412 4.370 3.960 -0.003 0.000 0.299 141 G HA3 0.412 4.370 3.960 -0.003 0.000 0.299 141 G C -0.523 174.350 174.900 -0.045 0.000 1.274 141 G CA -0.524 44.548 45.100 -0.048 0.000 0.853 141 G HN 0.432 nan 8.290 nan 0.000 0.493 142 E N -0.884 119.267 120.200 -0.081 0.000 2.489 142 E HA 0.300 4.648 4.350 -0.003 0.000 0.204 142 E C 0.947 177.404 176.600 -0.238 0.000 1.006 142 E CA 0.428 56.761 56.400 -0.112 0.000 0.936 142 E CB 0.320 29.970 29.700 -0.083 0.000 1.002 142 E HN 0.330 nan 8.360 nan 0.000 0.488 143 K N 0.406 120.660 120.400 -0.244 0.000 3.084 143 K HA 0.335 4.653 4.320 -0.003 0.000 0.210 143 K C -0.589 175.818 176.600 -0.321 0.000 1.137 143 K CA -0.111 55.942 56.287 -0.389 0.000 1.010 143 K CB 1.002 33.458 32.500 -0.073 0.000 0.806 143 K HN 0.023 nan 8.250 nan 0.000 0.460 144 I N 1.273 121.626 120.570 -0.362 0.000 2.498 144 I HA 0.524 4.692 4.170 -0.003 0.000 0.301 144 I C -0.106 175.612 176.117 -0.667 0.000 0.984 144 I CA -0.922 60.087 61.300 -0.486 0.000 1.204 144 I CB 1.746 39.424 38.000 -0.537 0.000 1.362 144 I HN 0.102 nan 8.210 nan 0.000 0.471 145 A N 4.965 127.344 122.820 -0.735 0.000 2.449 145 A HA 0.564 4.882 4.320 -0.003 0.000 0.302 145 A C -1.596 175.674 177.584 -0.524 0.000 1.048 145 A CA -0.452 51.217 52.037 -0.612 0.000 0.708 145 A CB 1.476 19.944 19.000 -0.887 0.000 1.274 145 A HN 0.628 nan 8.150 nan 0.000 0.410 146 Y N 1.934 122.050 120.300 -0.306 0.000 2.323 146 Y HA 0.612 5.160 4.550 -0.004 0.000 0.331 146 Y C -0.844 175.001 175.900 -0.092 0.000 1.092 146 Y CA -0.501 57.502 58.100 -0.162 0.000 1.150 146 Y CB 1.463 39.895 38.460 -0.046 0.000 1.200 146 Y HN 0.481 nan 8.280 nan 0.000 0.472 147 V N 7.157 126.472 119.914 -0.999 0.000 2.588 147 V HA 0.270 4.388 4.120 -0.003 0.000 0.304 147 V C -0.773 174.857 176.094 -0.774 0.000 1.042 147 V CA -1.123 60.894 62.300 -0.472 0.000 0.877 147 V CB 0.991 32.790 31.823 -0.039 0.000 0.996 147 V HN 0.756 nan 8.190 nan 0.000 0.425 148 Y N 4.794 124.958 120.300 -0.227 0.000 2.296 148 Y HA 0.193 4.741 4.550 -0.004 0.000 0.343 148 Y C -1.171 174.755 175.900 0.044 0.000 1.292 148 Y CA -1.054 57.036 58.100 -0.017 0.000 1.490 148 Y CB 0.349 38.837 38.460 0.046 0.000 1.359 148 Y HN 0.451 nan 8.280 nan 0.000 0.599 149 P HA -0.151 nan 4.420 nan 0.000 0.226 149 P C 0.363 177.844 177.300 0.303 0.000 1.146 149 P CA 1.648 64.917 63.100 0.281 0.000 0.773 149 P CB 0.020 31.921 31.700 0.336 0.000 0.772 150 D N -0.621 120.024 120.400 0.408 0.000 2.363 150 D HA -0.113 4.525 4.640 -0.003 0.000 0.226 150 D C 0.389 176.827 176.300 0.230 0.000 1.020 150 D CA 0.137 54.337 54.000 0.334 0.000 0.892 150 D CB -1.005 40.018 40.800 0.372 0.000 0.900 150 D HN 0.164 nan 8.370 nan 0.000 0.531 151 E N -1.133 119.201 120.200 0.224 0.000 2.883 151 E HA -0.285 4.063 4.350 -0.003 0.000 0.271 151 E C 1.001 177.712 176.600 0.184 0.000 1.049 151 E CA 0.499 57.008 56.400 0.183 0.000 0.817 151 E CB -0.706 29.068 29.700 0.123 0.000 1.407 151 E HN 0.283 nan 8.360 nan 0.000 0.434 152 R N -0.757 119.876 120.500 0.222 0.000 2.622 152 R HA 0.084 4.422 4.340 -0.003 0.000 0.180 152 R C 0.245 176.695 176.300 0.250 0.000 0.813 152 R CA 0.782 57.000 56.100 0.197 0.000 1.049 152 R CB 0.543 30.935 30.300 0.153 0.000 1.438 152 R HN 0.002 nan 8.270 nan 0.000 0.636 153 T N 1.782 116.517 114.554 0.301 0.000 2.851 153 T HA 0.574 4.922 4.350 -0.003 0.000 0.298 153 T C -0.199 174.776 174.700 0.458 0.000 0.977 153 T CA -0.023 62.277 62.100 0.334 0.000 1.126 153 T CB 1.484 70.530 68.868 0.297 0.000 0.916 153 T HN 0.297 nan 8.240 nan 0.000 0.529 154 A N 3.016 126.076 122.820 0.400 0.000 2.566 154 A HA 0.798 5.116 4.320 -0.003 0.000 0.292 154 A C -1.401 176.355 177.584 0.287 0.000 1.112 154 A CA -0.893 51.343 52.037 0.332 0.000 0.707 154 A CB 1.289 20.432 19.000 0.239 0.000 1.302 154 A HN 0.768 nan 8.150 nan 0.000 0.409 155 L N 1.562 122.929 121.223 0.241 0.000 2.318 155 L HA 0.414 4.752 4.340 -0.003 0.000 0.277 155 L C -1.239 175.768 176.870 0.229 0.000 1.008 155 L CA -0.416 54.577 54.840 0.255 0.000 0.846 155 L CB 1.108 43.318 42.059 0.251 0.000 1.220 155 L HN 0.755 nan 8.230 nan 0.000 0.423 156 Y N 2.939 123.242 120.300 0.006 0.000 2.341 156 Y HA 0.810 5.358 4.550 -0.004 0.000 0.337 156 Y C 0.428 176.366 175.900 0.063 0.000 1.014 156 Y CA 0.143 58.177 58.100 -0.110 0.000 1.111 156 Y CB 1.767 40.073 38.460 -0.257 0.000 1.194 156 Y HN 0.654 nan 8.280 nan 0.000 0.462 157 G N 4.711 113.323 108.800 -0.314 0.000 2.439 157 G HA2 0.006 3.964 3.960 -0.003 0.000 0.186 157 G HA3 0.006 3.964 3.960 -0.003 0.000 0.186 157 G C -1.554 173.321 174.900 -0.042 0.000 1.260 157 G CA -1.143 43.815 45.100 -0.236 0.000 1.020 157 G HN 0.576 nan 8.290 nan 0.000 0.470 158 K N 0.306 120.674 120.400 -0.053 0.000 2.297 158 K HA 0.593 4.911 4.320 -0.003 0.000 0.286 158 K C -1.342 175.211 176.600 -0.078 0.000 1.053 158 K CA -0.116 56.153 56.287 -0.029 0.000 0.940 158 K CB 0.170 32.624 32.500 -0.077 0.000 1.019 158 K HN 0.221 nan 8.250 nan 0.000 0.475 159 F N 3.998 123.878 119.950 -0.117 0.000 2.576 159 F HA 0.495 5.020 4.527 -0.004 0.000 0.313 159 F C -0.040 175.704 175.800 -0.093 0.000 1.078 159 F CA -0.796 57.144 58.000 -0.100 0.000 0.921 159 F CB 1.530 40.462 39.000 -0.114 0.000 1.232 159 F HN 0.242 nan 8.300 nan 0.000 0.459 160 I N 2.242 122.848 120.570 0.059 0.000 2.447 160 I HA 0.222 4.390 4.170 -0.003 0.000 0.287 160 I C -0.504 175.612 176.117 -0.001 0.000 1.023 160 I CA -0.587 60.719 61.300 0.010 0.000 1.083 160 I CB 1.628 39.612 38.000 -0.026 0.000 1.245 160 I HN 0.588 nan 8.210 nan 0.000 0.434 161 D N 5.216 125.612 120.400 -0.007 0.000 2.708 161 D HA -0.198 4.440 4.640 -0.003 0.000 0.236 161 D C 1.133 177.423 176.300 -0.017 0.000 1.146 161 D CA 1.651 55.636 54.000 -0.025 0.000 0.662 161 D CB -0.532 40.242 40.800 -0.043 0.000 1.059 161 D HN 1.152 nan 8.370 nan 0.000 0.428 162 G N 0.002 108.824 108.800 0.036 0.000 2.184 162 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.264 162 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.264 162 G C 0.099 175.086 174.900 0.146 0.000 0.975 162 G CA 0.680 45.831 45.100 0.085 0.000 0.642 162 G HN 0.646 nan 8.290 nan 0.000 0.536 163 E N 0.241 120.458 120.200 0.030 0.000 2.197 163 E HA 0.551 4.899 4.350 -0.003 0.000 0.281 163 E C 0.656 177.125 176.600 -0.219 0.000 0.995 163 E CA -0.912 55.387 56.400 -0.169 0.000 0.808 163 E CB 0.391 29.905 29.700 -0.309 0.000 1.093 163 E HN 0.277 nan 8.360 nan 0.000 0.394 164 M N 6.509 125.875 119.600 -0.391 0.000 2.227 164 M HA 0.065 4.543 4.480 -0.003 0.000 0.349 164 M C -0.054 175.994 176.300 -0.420 0.000 1.443 164 M CA -0.114 54.646 55.300 -0.899 0.000 1.110 164 M CB 0.498 32.677 32.600 -0.701 0.000 1.773 164 M HN 0.722 nan 8.290 nan 0.000 0.463 165 I N 2.626 122.924 120.570 -0.452 0.000 3.039 165 I HA 0.153 4.321 4.170 -0.003 0.000 0.270 165 I C 0.504 176.532 176.117 -0.148 0.000 1.150 165 I CA 1.002 62.186 61.300 -0.193 0.000 1.448 165 I CB -0.065 37.843 38.000 -0.154 0.000 1.197 165 I HN 0.690 nan 8.210 nan 0.000 0.450 166 E N 1.132 121.203 120.200 -0.215 0.000 2.874 166 E HA 0.373 4.721 4.350 -0.003 0.000 0.320 166 E C -0.496 176.045 176.600 -0.099 0.000 1.141 166 E CA -0.192 56.142 56.400 -0.109 0.000 0.774 166 E CB 0.906 30.556 29.700 -0.084 0.000 1.542 166 E HN 0.217 nan 8.360 nan 0.000 0.380 167 G N 3.286 112.054 108.800 -0.052 0.000 2.319 167 G HA2 0.323 4.281 3.960 -0.003 0.000 0.308 167 G HA3 0.323 4.281 3.960 -0.003 0.000 0.308 167 G C -0.402 174.621 174.900 0.205 0.000 1.117 167 G CA -0.476 44.669 45.100 0.076 0.000 0.903 167 G HN 0.202 nan 8.290 nan 0.000 0.436 168 K N 2.140 122.661 120.400 0.201 0.000 2.159 168 K HA 0.295 4.613 4.320 -0.003 0.000 0.266 168 K C -0.409 176.366 176.600 0.292 0.000 0.975 168 K CA -0.948 55.476 56.287 0.229 0.000 0.865 168 K CB 2.486 35.089 32.500 0.172 0.000 1.087 168 K HN 0.349 nan 8.250 nan 0.000 0.446 169 L N 2.429 123.857 121.223 0.341 0.000 2.525 169 L HA 0.099 4.437 4.340 -0.003 0.000 0.278 169 L C -0.444 176.566 176.870 0.233 0.000 1.218 169 L CA 1.104 56.130 54.840 0.311 0.000 0.878 169 L CB 0.105 42.361 42.059 0.328 0.000 1.127 169 L HN 0.894 nan 8.230 nan 0.000 0.492 170 A N 2.975 125.929 122.820 0.223 0.000 2.588 170 A HA 0.818 5.136 4.320 -0.003 0.000 0.290 170 A C -0.824 176.897 177.584 0.228 0.000 1.136 170 A CA -0.505 51.650 52.037 0.196 0.000 0.681 170 A CB 1.313 20.408 19.000 0.158 0.000 1.282 170 A HN 0.567 nan 8.150 nan 0.000 0.421 171 T N 1.276 115.963 114.554 0.222 0.000 2.812 171 T HA 0.469 4.817 4.350 -0.003 0.000 0.282 171 T C -0.769 174.066 174.700 0.226 0.000 0.990 171 T CA -0.271 61.955 62.100 0.210 0.000 0.960 171 T CB 1.084 70.028 68.868 0.126 0.000 0.948 171 T HN 0.788 nan 8.240 nan 0.000 0.438 172 L N 5.150 126.501 121.223 0.213 0.000 2.433 172 L HA 0.265 4.603 4.340 -0.003 0.000 0.284 172 L C 1.091 177.915 176.870 -0.076 0.000 1.120 172 L CA 0.138 54.923 54.840 -0.093 0.000 0.879 172 L CB -0.118 41.912 42.059 -0.050 0.000 1.232 172 L HN 0.636 nan 8.230 nan 0.000 0.454 173 M N 2.065 121.597 119.600 -0.113 0.000 2.236 173 M HA 0.124 4.602 4.480 -0.003 0.000 0.266 173 M C 0.685 176.961 176.300 -0.041 0.000 1.070 173 M CA 0.779 56.052 55.300 -0.044 0.000 1.137 173 M CB -1.090 31.493 32.600 -0.028 0.000 1.378 173 M HN 0.807 nan 8.290 nan 0.000 0.426 174 S N -1.665 113.994 115.700 -0.068 0.000 2.595 174 S HA 0.457 4.925 4.470 -0.003 0.000 0.270 174 S C -0.760 173.817 174.600 -0.038 0.000 1.145 174 S CA -0.894 57.291 58.200 -0.025 0.000 0.825 174 S CB 2.170 65.381 63.200 0.019 0.000 1.107 174 S HN 0.062 nan 8.310 nan 0.000 0.461 175 T N 2.125 116.675 114.554 -0.008 0.000 2.934 175 T HA 0.383 4.730 4.350 -0.003 0.000 0.328 175 T C 0.572 175.284 174.700 0.019 0.000 1.068 175 T CA -0.608 61.492 62.100 -0.000 0.000 1.018 175 T CB 1.346 70.219 68.868 0.008 0.000 1.009 175 T HN 0.592 nan 8.240 nan 0.000 0.471 176 E N 2.805 123.036 120.200 0.053 0.000 2.001 176 E HA -0.030 4.318 4.350 -0.003 0.000 0.193 176 E C 0.250 176.867 176.600 0.029 0.000 0.994 176 E CA 1.089 57.527 56.400 0.064 0.000 0.815 176 E CB 0.291 30.067 29.700 0.125 0.000 0.770 176 E HN 0.673 nan 8.360 nan 0.000 0.453 177 E N -1.230 118.986 120.200 0.028 0.000 3.284 177 E HA 0.340 4.688 4.350 -0.003 0.000 0.277 177 E C -0.152 176.463 176.600 0.024 0.000 1.218 177 E CA 0.224 56.634 56.400 0.016 0.000 0.925 177 E CB 1.136 30.848 29.700 0.020 0.000 1.409 177 E HN 0.397 nan 8.360 nan 0.000 0.388 178 G N 2.219 111.042 108.800 0.039 0.000 2.225 178 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.254 178 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.254 178 G C 0.288 175.325 174.900 0.230 0.000 0.988 178 G CA -0.210 44.965 45.100 0.125 0.000 0.625 178 G HN 0.321 nan 8.290 nan 0.000 0.527 179 R N 1.298 121.833 120.500 0.058 0.000 2.310 179 R HA 0.481 4.819 4.340 -0.003 0.000 0.324 179 R C -2.722 173.404 176.300 -0.290 0.000 0.955 179 R CA -1.846 54.192 56.100 -0.103 0.000 0.830 179 R CB 2.084 32.284 30.300 -0.168 0.000 1.154 179 R HN 0.130 nan 8.270 nan 0.000 0.458 180 P HA 0.114 nan 4.420 nan 0.000 0.274 180 P C -1.061 175.801 177.300 -0.731 0.000 1.231 180 P CA -0.360 62.459 63.100 -0.468 0.000 0.790 180 P CB 0.678 32.018 31.700 -0.599 0.000 0.951 181 H N 0.453 119.249 119.070 -0.457 0.000 2.800 181 H HA 0.414 4.968 4.556 -0.003 0.000 0.322 181 H C -0.650 174.393 175.328 -0.474 0.000 0.979 181 H CA -0.350 55.501 56.048 -0.328 0.000 1.277 181 H CB 0.347 30.011 29.762 -0.164 0.000 1.484 181 H HN 0.250 nan 8.280 nan 0.000 0.512 182 F N 1.168 121.026 119.950 -0.154 0.000 2.399 182 F HA 0.313 4.838 4.527 -0.004 0.000 0.328 182 F C 0.538 176.194 175.800 -0.240 0.000 1.084 182 F CA -0.586 57.249 58.000 -0.275 0.000 1.053 182 F CB 1.432 40.057 39.000 -0.624 0.000 1.209 182 F HN 0.437 nan 8.300 nan 0.000 0.502 183 E N 2.324 122.558 120.200 0.058 0.000 2.216 183 E HA 0.399 4.747 4.350 -0.003 0.000 0.260 183 E C -1.273 175.367 176.600 0.066 0.000 0.880 183 E CA -0.596 55.825 56.400 0.035 0.000 0.765 183 E CB 1.137 30.859 29.700 0.036 0.000 1.174 183 E HN 0.524 nan 8.360 nan 0.000 0.417 184 L N 4.212 125.474 121.223 0.065 0.000 2.455 184 L HA 0.148 4.486 4.340 -0.003 0.000 0.272 184 L C 0.507 177.437 176.870 0.099 0.000 1.174 184 L CA -0.062 54.842 54.840 0.107 0.000 0.869 184 L CB 0.290 42.428 42.059 0.131 0.000 1.130 184 L HN 0.559 nan 8.230 nan 0.000 0.474 185 M N 6.608 126.277 119.600 0.116 0.000 2.243 185 M HA 0.242 4.720 4.480 -0.003 0.000 0.341 185 M C -1.920 174.432 176.300 0.088 0.000 1.130 185 M CA -1.369 53.991 55.300 0.101 0.000 1.162 185 M CB 0.290 32.962 32.600 0.119 0.000 1.497 185 M HN 0.254 nan 8.290 nan 0.000 0.456 186 P HA 0.377 nan 4.420 nan 0.000 0.266 186 P C -0.126 177.210 177.300 0.059 0.000 1.195 186 P CA 0.251 63.385 63.100 0.056 0.000 0.768 186 P CB 0.184 31.911 31.700 0.045 0.000 0.838 187 G N 1.907 110.737 108.800 0.049 0.000 2.373 187 G HA2 -0.140 3.817 3.960 -0.003 0.000 0.634 187 G HA3 -0.140 3.817 3.960 -0.003 0.000 0.634 187 G C -0.367 174.555 174.900 0.037 0.000 1.267 187 G CA -0.167 44.958 45.100 0.042 0.000 1.008 187 G HN 0.619 nan 8.290 nan 0.000 0.497 188 N N -0.333 118.379 118.700 0.020 0.000 2.291 188 N HA 0.283 5.021 4.740 -0.003 0.000 0.244 188 N C 0.854 176.343 175.510 -0.035 0.000 1.216 188 N CA 0.858 53.908 53.050 0.000 0.000 0.879 188 N CB 0.345 38.828 38.487 -0.008 0.000 1.167 188 N HN 1.121 nan 8.380 nan 0.000 0.515 189 S N -0.246 115.438 115.700 -0.026 0.000 2.510 189 S HA 0.404 4.872 4.470 -0.003 0.000 0.279 189 S C 0.009 174.477 174.600 -0.220 0.000 1.284 189 S CA -0.356 57.761 58.200 -0.139 0.000 1.059 189 S CB 0.916 64.122 63.200 0.010 0.000 0.901 189 S HN -0.051 nan 8.310 nan 0.000 0.491 190 V N 4.560 124.199 119.914 -0.458 0.000 2.709 190 V HA 0.557 4.675 4.120 -0.003 0.000 0.308 190 V C -1.447 174.324 176.094 -0.539 0.000 1.062 190 V CA -0.769 61.346 62.300 -0.310 0.000 0.901 190 V CB 1.720 33.472 31.823 -0.118 0.000 1.003 190 V HN 0.941 nan 8.190 nan 0.000 0.425 191 Y N 3.522 123.833 120.300 0.019 0.000 2.536 191 Y HA 0.763 5.311 4.550 -0.003 0.000 0.347 191 Y C 0.159 176.033 175.900 -0.044 0.000 1.000 191 Y CA -0.890 57.182 58.100 -0.047 0.000 1.051 191 Y CB 1.891 40.304 38.460 -0.078 0.000 1.259 191 Y HN 0.772 nan 8.280 nan 0.000 0.468 192 H N -0.120 118.956 119.070 0.011 0.000 2.980 192 H HA 0.383 4.937 4.556 -0.003 0.000 0.367 192 H C -1.593 173.712 175.328 -0.040 0.000 1.206 192 H CA -1.252 54.762 56.048 -0.057 0.000 1.126 192 H CB 1.543 31.265 29.762 -0.066 0.000 1.838 192 H HN 0.658 nan 8.280 nan 0.000 0.552 193 F N 2.093 121.987 119.950 -0.093 0.000 2.578 193 F HA 0.185 4.710 4.527 -0.004 0.000 0.381 193 F C -0.200 175.576 175.800 -0.041 0.000 1.069 193 F CA 0.384 58.313 58.000 -0.119 0.000 1.231 193 F CB 0.342 39.288 39.000 -0.089 0.000 1.086 193 F HN 0.725 nan 8.300 nan 0.000 0.564 194 D N 5.416 125.387 120.400 -0.715 0.000 3.118 194 D HA 0.077 4.715 4.640 -0.003 0.000 0.259 194 D C -0.936 175.063 176.300 -0.501 0.000 1.292 194 D CA -0.486 53.209 54.000 -0.508 0.000 0.784 194 D CB 0.056 40.611 40.800 -0.408 0.000 1.413 194 D HN 0.563 nan 8.370 nan 0.000 0.583 195 K N 1.133 121.079 120.400 -0.756 0.000 2.401 195 K HA 0.310 4.628 4.320 -0.003 0.000 0.278 195 K C 0.435 176.918 176.600 -0.195 0.000 1.018 195 K CA -0.310 55.728 56.287 -0.415 0.000 0.981 195 K CB 0.613 32.873 32.500 -0.401 0.000 0.933 195 K HN 0.407 nan 8.250 nan 0.000 0.477 196 S N 2.150 117.790 115.700 -0.100 0.000 2.600 196 S HA 0.183 4.651 4.470 -0.003 0.000 0.265 196 S C 0.354 174.913 174.600 -0.068 0.000 1.325 196 S CA -0.295 57.855 58.200 -0.083 0.000 1.002 196 S CB 1.095 64.242 63.200 -0.087 0.000 0.921 196 S HN 0.749 nan 8.310 nan 0.000 0.554 197 T N -2.100 112.418 114.554 -0.060 0.000 2.678 197 T HA 0.494 4.842 4.350 -0.003 0.000 0.260 197 T C 1.315 175.991 174.700 -0.040 0.000 0.932 197 T CA -0.097 61.979 62.100 -0.040 0.000 1.043 197 T CB 0.454 69.304 68.868 -0.029 0.000 1.413 197 T HN 0.936 nan 8.240 nan 0.000 0.568 198 S N -0.089 115.595 115.700 -0.027 0.000 2.481 198 S HA -0.023 4.445 4.470 -0.003 0.000 0.231 198 S C 1.788 176.376 174.600 -0.019 0.000 0.996 198 S CA 1.075 59.260 58.200 -0.025 0.000 0.942 198 S CB -0.842 62.349 63.200 -0.016 0.000 0.768 198 S HN 0.895 nan 8.310 nan 0.000 0.520 199 S N -0.919 114.773 115.700 -0.014 0.000 2.613 199 S HA 0.294 4.762 4.470 -0.003 0.000 0.235 199 S C 0.545 175.152 174.600 0.013 0.000 1.073 199 S CA 0.096 58.299 58.200 0.005 0.000 0.899 199 S CB -0.370 62.835 63.200 0.008 0.000 0.818 199 S HN 0.571 nan 8.310 nan 0.000 0.484 200 C N 1.738 121.025 119.300 -0.021 0.000 2.303 200 C HA 0.673 5.131 4.460 -0.003 0.000 0.326 200 C C 1.497 176.414 174.990 -0.123 0.000 1.285 200 C CA -1.007 57.984 59.018 -0.046 0.000 1.675 200 C CB -0.364 27.359 27.740 -0.029 0.000 2.289 200 C HN 0.697 nan 8.230 nan 0.000 0.512 201 I N 3.988 124.404 120.570 -0.256 0.000 2.852 201 I HA 0.168 4.336 4.170 -0.003 0.000 0.264 201 I C 0.767 176.775 176.117 -0.183 0.000 1.179 201 I CA 0.949 62.039 61.300 -0.350 0.000 1.480 201 I CB 0.166 37.691 38.000 -0.792 0.000 1.111 201 I HN 0.751 nan 8.210 nan 0.000 0.441 202 S N -2.051 113.572 115.700 -0.129 0.000 2.597 202 S HA 0.195 4.663 4.470 -0.003 0.000 0.274 202 S C 0.324 174.921 174.600 -0.005 0.000 1.132 202 S CA -0.295 57.904 58.200 -0.003 0.000 0.835 202 S CB 1.260 64.543 63.200 0.138 0.000 1.092 202 S HN 0.099 nan 8.310 nan 0.000 0.457 203 T N 2.407 116.970 114.554 0.015 0.000 3.067 203 T HA 0.236 4.584 4.350 -0.003 0.000 0.257 203 T C 0.219 174.953 174.700 0.056 0.000 1.105 203 T CA 0.362 62.492 62.100 0.049 0.000 1.104 203 T CB -0.277 68.665 68.868 0.124 0.000 0.925 203 T HN 0.563 nan 8.240 nan 0.000 0.498 204 N N 0.857 119.582 118.700 0.042 0.000 2.752 204 N HA 0.385 5.123 4.740 -0.003 0.000 0.260 204 N C 0.654 176.191 175.510 0.046 0.000 1.562 204 N CA -0.069 53.005 53.050 0.040 0.000 0.788 204 N CB 1.389 39.886 38.487 0.017 0.000 1.192 204 N HN 0.142 nan 8.380 nan 0.000 0.503 205 A N 0.502 123.367 122.820 0.074 0.000 2.024 205 A HA -0.046 4.272 4.320 -0.003 0.000 0.220 205 A C 1.649 179.228 177.584 -0.008 0.000 1.164 205 A CA 1.022 53.122 52.037 0.105 0.000 0.643 205 A CB -0.108 19.019 19.000 0.211 0.000 0.806 205 A HN 0.496 nan 8.150 nan 0.000 0.451 206 L N -0.540 120.696 121.223 0.022 0.000 2.667 206 L HA 0.276 4.614 4.340 -0.003 0.000 0.232 206 L C 0.305 177.175 176.870 0.001 0.000 1.138 206 L CA -0.219 54.625 54.840 0.006 0.000 0.921 206 L CB 0.167 42.249 42.059 0.038 0.000 1.180 206 L HN 0.308 nan 8.230 nan 0.000 0.487 207 L N 3.289 124.514 121.223 0.004 0.000 2.268 207 L HA 0.393 4.731 4.340 -0.003 0.000 0.289 207 L C -2.301 174.620 176.870 0.085 0.000 1.064 207 L CA -1.420 53.443 54.840 0.038 0.000 0.824 207 L CB 1.295 43.368 42.059 0.023 0.000 1.202 207 L HN -0.121 nan 8.230 nan 0.000 0.433 208 P HA 0.099 nan 4.420 nan 0.000 0.274 208 P C -0.806 176.628 177.300 0.223 0.000 1.231 208 P CA -0.377 62.795 63.100 0.122 0.000 0.790 208 P CB 0.714 32.471 31.700 0.095 0.000 0.951 209 D N 2.765 123.312 120.400 0.245 0.000 2.389 209 D HA 0.033 4.671 4.640 -0.003 0.000 0.247 209 D C -1.472 174.946 176.300 0.197 0.000 1.128 209 D CA -1.646 52.522 54.000 0.280 0.000 0.884 209 D CB 1.003 42.116 40.800 0.523 0.000 1.194 209 D HN 0.137 nan 8.370 nan 0.000 0.441 210 P HA -0.122 nan 4.420 nan 0.000 0.218 210 P C 1.364 178.656 177.300 -0.015 0.000 1.152 210 P CA 0.790 63.927 63.100 0.062 0.000 0.826 210 P CB -0.046 31.683 31.700 0.049 0.000 0.790 211 Y N 1.795 121.913 120.300 -0.305 0.000 2.145 211 Y HA -0.180 4.367 4.550 -0.004 0.000 0.286 211 Y C 2.626 178.442 175.900 -0.141 0.000 1.145 211 Y CA 2.072 59.941 58.100 -0.385 0.000 1.148 211 Y CB -0.549 37.384 38.460 -0.877 0.000 0.981 211 Y HN -0.066 nan 8.280 nan 0.000 0.507 212 E N -0.550 119.730 120.200 0.132 0.000 2.110 212 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 212 E C 2.091 178.663 176.600 -0.047 0.000 0.988 212 E CA 1.410 57.810 56.400 -0.001 0.000 0.804 212 E CB -0.222 29.541 29.700 0.105 0.000 0.745 212 E HN 0.477 nan 8.360 nan 0.000 0.458 213 S N 0.570 116.273 115.700 0.006 0.000 2.419 213 S HA -0.122 4.346 4.470 -0.003 0.000 0.233 213 S C 1.412 175.998 174.600 -0.023 0.000 1.016 213 S CA 1.093 59.300 58.200 0.012 0.000 0.974 213 S CB -0.121 63.105 63.200 0.044 0.000 0.786 213 S HN 0.354 nan 8.310 nan 0.000 0.492 214 E N 0.161 120.308 120.200 -0.087 0.000 2.442 214 E HA 0.095 4.443 4.350 -0.003 0.000 0.195 214 E C 1.832 178.359 176.600 -0.122 0.000 1.030 214 E CA 0.221 56.560 56.400 -0.101 0.000 0.869 214 E CB 0.202 29.822 29.700 -0.133 0.000 0.857 214 E HN 0.389 nan 8.360 nan 0.000 0.505 215 R N -0.258 120.146 120.500 -0.160 0.000 2.316 215 R HA 0.241 4.579 4.340 -0.003 0.000 0.201 215 R C 0.242 176.503 176.300 -0.066 0.000 0.888 215 R CA 0.065 56.075 56.100 -0.150 0.000 1.041 215 R CB 1.472 31.606 30.300 -0.277 0.000 1.115 215 R HN -0.106 nan 8.270 nan 0.000 0.559 216 V N 0.641 120.536 119.914 -0.032 0.000 3.147 216 V HA 0.496 4.614 4.120 -0.003 0.000 0.306 216 V C -1.902 174.249 176.094 0.094 0.000 1.209 216 V CA -0.969 61.315 62.300 -0.025 0.000 1.023 216 V CB 2.320 34.074 31.823 -0.115 0.000 1.059 216 V HN 0.242 nan 8.190 nan 0.000 0.435 217 Y N 1.844 122.157 120.300 0.021 0.000 2.655 217 Y HA 0.866 5.415 4.550 -0.002 0.000 0.336 217 Y C -1.354 174.598 175.900 0.088 0.000 1.154 217 Y CA -1.317 56.799 58.100 0.028 0.000 1.055 217 Y CB 1.617 40.083 38.460 0.010 0.000 1.295 217 Y HN 0.323 nan 8.280 nan 0.000 0.465 218 V N 2.113 122.167 119.914 0.233 0.000 2.427 218 V HA 0.918 5.036 4.120 -0.003 0.000 0.286 218 V C 0.001 176.260 176.094 0.275 0.000 1.034 218 V CA 0.210 62.611 62.300 0.167 0.000 0.893 218 V CB 0.424 32.294 31.823 0.078 0.000 0.982 218 V HN 1.188 nan 8.190 nan 0.000 0.452 219 A N 3.736 126.730 122.820 0.290 0.000 2.529 219 A HA 0.799 5.117 4.320 -0.003 0.000 0.296 219 A C -0.961 176.780 177.584 0.262 0.000 1.205 219 A CA -0.717 51.432 52.037 0.187 0.000 0.671 219 A CB 1.152 20.137 19.000 -0.026 0.000 1.301 219 A HN 0.666 nan 8.150 nan 0.000 0.450 220 E N 0.595 120.887 120.200 0.154 0.000 2.338 220 E HA 0.473 4.821 4.350 -0.003 0.000 0.272 220 E C -0.401 176.380 176.600 0.301 0.000 1.029 220 E CA 0.217 56.718 56.400 0.168 0.000 0.872 220 E CB 0.662 30.414 29.700 0.086 0.000 1.015 220 E HN 0.506 nan 8.360 nan 0.000 0.417 221 S N 4.446 120.290 115.700 0.239 0.000 2.531 221 S HA 0.103 4.571 4.470 -0.003 0.000 0.279 221 S C 0.925 175.632 174.600 0.178 0.000 1.305 221 S CA -0.317 58.014 58.200 0.217 0.000 1.058 221 S CB 0.373 63.599 63.200 0.043 0.000 0.899 221 S HN 0.513 nan 8.310 nan 0.000 0.493 222 L N 2.116 123.465 121.223 0.210 0.000 2.556 222 L HA 0.232 4.570 4.340 -0.003 0.000 0.226 222 L C 0.408 177.329 176.870 0.085 0.000 1.089 222 L CA 0.331 55.248 54.840 0.127 0.000 0.864 222 L CB -0.074 42.059 42.059 0.124 0.000 1.067 222 L HN 0.595 nan 8.230 nan 0.000 0.477 223 I N 0.610 121.224 120.570 0.073 0.000 3.626 223 I HA 0.239 4.407 4.170 -0.003 0.000 0.345 223 I C 0.363 176.495 176.117 0.025 0.000 1.502 223 I CA 0.177 61.500 61.300 0.039 0.000 1.135 223 I CB -1.163 36.850 38.000 0.021 0.000 1.456 223 I HN 0.213 nan 8.210 nan 0.000 0.460 224 S N 0.132 115.854 115.700 0.038 0.000 2.718 224 S HA 0.114 4.582 4.470 -0.003 0.000 0.271 224 S C -0.065 174.564 174.600 0.048 0.000 0.999 224 S CA -0.184 58.040 58.200 0.041 0.000 0.899 224 S CB 0.673 63.888 63.200 0.026 0.000 1.148 224 S HN 0.195 nan 8.310 nan 0.000 0.463 225 S N -0.019 115.714 115.700 0.054 0.000 2.506 225 S HA 0.605 5.073 4.470 -0.003 0.000 0.245 225 S C 0.972 175.607 174.600 0.058 0.000 1.088 225 S CA 0.040 58.273 58.200 0.055 0.000 1.099 225 S CB 0.207 63.439 63.200 0.053 0.000 0.805 225 S HN 1.620 nan 8.310 nan 0.000 0.461 226 A N 0.774 123.628 122.820 0.055 0.000 2.278 226 A HA 0.646 4.964 4.320 -0.003 0.000 0.212 226 A C 1.609 179.223 177.584 0.051 0.000 1.213 226 A CA 0.307 52.380 52.037 0.060 0.000 0.840 226 A CB -1.003 18.030 19.000 0.055 0.000 0.866 226 A HN 1.432 nan 8.150 nan 0.000 0.489 227 G N -0.091 108.739 108.800 0.050 0.000 2.650 227 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.264 227 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.264 227 G C -0.039 174.894 174.900 0.054 0.000 1.263 227 G CA 0.123 45.252 45.100 0.049 0.000 0.960 227 G HN 0.569 nan 8.290 nan 0.000 0.548 228 E N 1.075 121.300 120.200 0.043 0.000 2.392 228 E HA 0.487 4.835 4.350 -0.003 0.000 0.259 228 E C 0.506 177.116 176.600 0.016 0.000 1.108 228 E CA 0.348 56.779 56.400 0.051 0.000 0.916 228 E CB 0.990 30.706 29.700 0.026 0.000 0.989 228 E HN 0.960 nan 8.360 nan 0.000 0.432 229 G N 0.585 109.408 108.800 0.038 0.000 2.690 229 G HA2 0.481 4.439 3.960 -0.003 0.000 0.291 229 G HA3 0.481 4.439 3.960 -0.003 0.000 0.291 229 G C -1.869 172.904 174.900 -0.211 0.000 1.403 229 G CA -0.733 44.270 45.100 -0.162 0.000 0.864 229 G HN 0.298 nan 8.290 nan 0.000 0.480 230 L N 0.288 121.252 121.223 -0.431 0.000 2.282 230 L HA 0.816 5.154 4.340 -0.003 0.000 0.288 230 L C -1.381 175.102 176.870 -0.645 0.000 1.033 230 L CA -0.752 53.857 54.840 -0.384 0.000 0.807 230 L CB 0.679 42.544 42.059 -0.323 0.000 1.209 230 L HN 0.347 nan 8.230 nan 0.000 0.423 231 F N 2.381 122.014 119.950 -0.528 0.000 2.532 231 F HA 0.485 5.011 4.527 -0.002 0.000 0.321 231 F C 0.513 175.987 175.800 -0.543 0.000 1.089 231 F CA -0.508 57.117 58.000 -0.625 0.000 0.926 231 F CB 2.150 40.512 39.000 -1.062 0.000 1.168 231 F HN 0.436 nan 8.300 nan 0.000 0.459 232 S N 1.509 117.139 115.700 -0.118 0.000 2.565 232 S HA 0.242 4.710 4.470 -0.003 0.000 0.274 232 S C 0.742 175.393 174.600 0.084 0.000 1.309 232 S CA -0.439 57.733 58.200 -0.047 0.000 1.043 232 S CB 0.759 63.937 63.200 -0.038 0.000 0.939 232 S HN 0.747 nan 8.310 nan 0.000 0.504 233 K N 2.266 122.735 120.400 0.114 0.000 2.379 233 K HA 0.248 4.566 4.320 -0.003 0.000 0.194 233 K C -0.335 176.309 176.600 0.073 0.000 1.031 233 K CA 0.228 56.621 56.287 0.176 0.000 1.037 233 K CB 0.517 33.102 32.500 0.141 0.000 0.824 233 K HN 0.392 nan 8.250 nan 0.000 0.516 234 V N 0.606 120.537 119.914 0.029 0.000 3.040 234 V HA 0.450 4.567 4.120 -0.003 0.000 0.312 234 V C -1.048 175.047 176.094 0.002 0.000 1.115 234 V CA -1.362 60.941 62.300 0.005 0.000 0.998 234 V CB 1.853 33.662 31.823 -0.023 0.000 1.042 234 V HN 0.088 nan 8.190 nan 0.000 0.433 235 A N 2.340 125.161 122.820 0.002 0.000 2.309 235 A HA 0.725 5.043 4.320 -0.003 0.000 0.290 235 A C -0.645 176.937 177.584 -0.003 0.000 1.206 235 A CA -0.203 51.835 52.037 0.001 0.000 0.850 235 A CB 0.748 19.750 19.000 0.004 0.000 1.118 235 A HN 0.821 nan 8.150 nan 0.000 0.523 236 V N 2.378 122.288 119.914 -0.006 0.000 2.971 236 V HA 0.728 4.846 4.120 -0.003 0.000 0.309 236 V C 0.813 176.908 176.094 0.002 0.000 1.130 236 V CA 0.134 62.433 62.300 -0.002 0.000 0.964 236 V CB 2.318 34.136 31.823 -0.009 0.000 1.029 236 V HN 1.262 nan 8.190 nan 0.000 0.427 237 G N 4.270 113.077 108.800 0.010 0.000 2.651 237 G HA2 0.513 4.471 3.960 -0.003 0.000 0.260 237 G HA3 0.513 4.471 3.960 -0.003 0.000 0.260 237 G C -2.756 172.152 174.900 0.014 0.000 1.216 237 G CA -1.072 44.035 45.100 0.011 0.000 0.913 237 G HN 0.575 nan 8.290 nan 0.000 0.535 238 P HA 0.115 nan 4.420 nan 0.000 0.272 238 P C 0.227 177.547 177.300 0.033 0.000 1.230 238 P CA 0.023 63.132 63.100 0.016 0.000 0.788 238 P CB 0.448 32.156 31.700 0.012 0.000 0.949 239 N N -1.827 116.897 118.700 0.041 0.000 2.818 239 N HA -0.134 4.604 4.740 -0.003 0.000 0.250 239 N C -1.147 174.417 175.510 0.091 0.000 1.108 239 N CA 1.046 54.136 53.050 0.065 0.000 0.745 239 N CB -1.798 36.727 38.487 0.062 0.000 1.104 239 N HN 0.333 nan 8.380 nan 0.000 0.557 240 T N 0.122 114.725 114.554 0.081 0.000 2.795 240 T HA 0.486 4.834 4.350 -0.003 0.000 0.282 240 T C 0.309 175.084 174.700 0.126 0.000 0.980 240 T CA -0.515 61.651 62.100 0.111 0.000 1.012 240 T CB 1.752 70.664 68.868 0.072 0.000 0.936 240 T HN 0.064 nan 8.240 nan 0.000 0.457 241 V N 5.341 125.380 119.914 0.209 0.000 2.521 241 V HA 0.118 4.236 4.120 -0.003 0.000 0.286 241 V C 0.768 176.959 176.094 0.162 0.000 1.034 241 V CA 0.112 62.525 62.300 0.188 0.000 1.045 241 V CB 0.770 32.741 31.823 0.245 0.000 0.974 241 V HN 0.889 nan 8.190 nan 0.000 0.480 242 M N 2.438 122.024 119.600 -0.022 0.000 2.564 242 M HA 0.260 4.738 4.480 -0.003 0.000 0.254 242 M C 0.577 176.730 176.300 -0.245 0.000 1.299 242 M CA 0.573 55.806 55.300 -0.112 0.000 1.143 242 M CB 0.759 33.293 32.600 -0.111 0.000 1.427 242 M HN 0.662 nan 8.290 nan 0.000 0.538 243 S N -0.676 114.799 115.700 -0.375 0.000 2.588 243 S HA 0.733 5.201 4.470 -0.003 0.000 0.269 243 S C -1.940 172.308 174.600 -0.587 0.000 1.157 243 S CA -0.592 57.340 58.200 -0.447 0.000 0.824 243 S CB 1.224 64.298 63.200 -0.211 0.000 1.126 243 S HN 0.100 nan 8.310 nan 0.000 0.464 244 F N 1.822 121.786 119.950 0.023 0.000 2.522 244 F HA 0.477 5.002 4.527 -0.004 0.000 0.324 244 F C -0.632 175.159 175.800 -0.015 0.000 1.077 244 F CA -0.739 57.256 58.000 -0.009 0.000 0.944 244 F CB 1.507 40.490 39.000 -0.027 0.000 1.175 244 F HN 0.617 nan 8.300 nan 0.000 0.468 245 Y N 3.052 123.414 120.300 0.104 0.000 2.842 245 Y HA 0.299 4.847 4.550 -0.003 0.000 0.334 245 Y C -0.423 175.413 175.900 -0.107 0.000 1.019 245 Y CA -0.814 57.295 58.100 0.015 0.000 1.258 245 Y CB 0.192 38.645 38.460 -0.011 0.000 1.106 245 Y HN 0.661 nan 8.280 nan 0.000 0.545 246 N N 2.477 121.119 118.700 -0.096 0.000 2.489 246 N HA 0.798 5.536 4.740 -0.003 0.000 0.284 246 N C -0.467 174.946 175.510 -0.161 0.000 1.158 246 N CA 0.147 53.031 53.050 -0.276 0.000 0.965 246 N CB 1.756 39.690 38.487 -0.922 0.000 1.195 246 N HN 0.707 nan 8.380 nan 0.000 0.506 247 G N -0.375 108.322 108.800 -0.171 0.000 2.441 247 G HA2 0.275 4.233 3.960 -0.003 0.000 0.294 247 G HA3 0.275 4.233 3.960 -0.003 0.000 0.294 247 G C -1.421 173.376 174.900 -0.171 0.000 1.393 247 G CA -0.663 44.306 45.100 -0.219 0.000 0.796 247 G HN 0.515 nan 8.290 nan 0.000 0.494 248 V N 0.118 119.929 119.914 -0.172 0.000 3.139 248 V HA 0.264 4.382 4.120 -0.003 0.000 0.307 248 V C 0.597 176.642 176.094 -0.081 0.000 1.095 248 V CA 0.286 62.518 62.300 -0.114 0.000 1.160 248 V CB 0.948 32.721 31.823 -0.085 0.000 1.003 248 V HN 0.629 nan 8.190 nan 0.000 0.489 249 R N 4.517 124.979 120.500 -0.064 0.000 2.275 249 R HA 0.576 4.914 4.340 -0.003 0.000 0.326 249 R C -0.307 175.961 176.300 -0.053 0.000 0.973 249 R CA -0.220 55.845 56.100 -0.057 0.000 0.854 249 R CB 0.879 31.154 30.300 -0.042 0.000 1.156 249 R HN 0.720 nan 8.270 nan 0.000 0.487 250 I N -2.268 118.261 120.570 -0.069 0.000 3.264 250 I HA 0.622 4.790 4.170 -0.003 0.000 0.309 250 I C -0.267 175.796 176.117 -0.089 0.000 1.099 250 I CA -0.945 60.318 61.300 -0.063 0.000 0.989 250 I CB 2.292 40.259 38.000 -0.055 0.000 1.250 250 I HN 0.141 nan 8.210 nan 0.000 0.478 251 T N 0.460 114.977 114.554 -0.062 0.000 2.902 251 T HA 0.306 4.654 4.350 -0.003 0.000 0.280 251 T C 1.053 175.709 174.700 -0.073 0.000 0.992 251 T CA -0.177 61.894 62.100 -0.049 0.000 1.015 251 T CB 0.696 69.573 68.868 0.016 0.000 1.044 251 T HN 0.510 nan 8.240 nan 0.000 0.520 252 H N 0.659 119.747 119.070 0.030 0.000 2.423 252 H HA -0.097 4.457 4.556 -0.003 0.000 0.297 252 H C 2.212 177.563 175.328 0.040 0.000 1.075 252 H CA 1.593 57.667 56.048 0.044 0.000 1.342 252 H CB 0.195 29.994 29.762 0.061 0.000 1.395 252 H HN 0.540 nan 8.280 nan 0.000 0.530 253 Q N 1.520 121.408 119.800 0.146 0.000 2.061 253 Q HA -0.164 4.174 4.340 -0.003 0.000 0.204 253 Q C 1.954 177.989 176.000 0.058 0.000 0.984 253 Q CA 1.844 57.701 55.803 0.090 0.000 0.846 253 Q CB 0.071 28.848 28.738 0.066 0.000 0.902 253 Q HN 0.411 nan 8.270 nan 0.000 0.421 254 E N -0.527 119.695 120.200 0.037 0.000 2.038 254 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 254 E C 2.025 178.636 176.600 0.017 0.000 1.000 254 E CA 1.934 58.344 56.400 0.016 0.000 0.803 254 E CB -0.395 29.304 29.700 -0.002 0.000 0.750 254 E HN 0.464 nan 8.360 nan 0.000 0.448 255 V N -0.225 119.699 119.914 0.017 0.000 2.515 255 V HA -0.187 3.931 4.120 -0.003 0.000 0.250 255 V C 1.314 177.434 176.094 0.044 0.000 1.058 255 V CA 1.996 64.308 62.300 0.020 0.000 1.064 255 V CB -0.336 31.489 31.823 0.005 0.000 0.675 255 V HN 0.050 nan 8.190 nan 0.000 0.461 256 D N 1.449 121.888 120.400 0.065 0.000 2.224 256 D HA -0.063 4.575 4.640 -0.003 0.000 0.205 256 D C 2.396 178.729 176.300 0.055 0.000 0.965 256 D CA 1.789 55.829 54.000 0.067 0.000 0.852 256 D CB 0.026 40.879 40.800 0.088 0.000 0.947 256 D HN 0.763 nan 8.370 nan 0.000 0.494 257 S N 0.008 115.735 115.700 0.045 0.000 2.503 257 S HA 0.031 4.499 4.470 -0.003 0.000 0.215 257 S C 0.983 175.598 174.600 0.024 0.000 1.003 257 S CA -0.538 57.683 58.200 0.035 0.000 0.910 257 S CB 0.217 63.434 63.200 0.029 0.000 0.790 257 S HN 0.189 nan 8.310 nan 0.000 0.514 258 R N 1.283 121.793 120.500 0.017 0.000 2.543 258 R HA 0.513 4.851 4.340 -0.003 0.000 0.268 258 R C -0.633 175.659 176.300 -0.013 0.000 1.067 258 R CA -0.687 55.409 56.100 -0.006 0.000 1.142 258 R CB -0.114 30.176 30.300 -0.016 0.000 1.110 258 R HN -0.011 nan 8.270 nan 0.000 0.549 259 D N 1.671 122.026 120.400 -0.075 0.000 2.533 259 D HA -0.128 4.510 4.640 -0.003 0.000 0.236 259 D C 0.890 177.082 176.300 -0.179 0.000 1.137 259 D CA -0.298 53.591 54.000 -0.185 0.000 0.867 259 D CB 0.444 41.078 40.800 -0.278 0.000 1.170 259 D HN 0.729 nan 8.370 nan 0.000 0.474 260 W N 3.416 124.694 121.300 -0.036 0.000 2.392 260 W HA -0.137 4.526 4.660 0.004 0.000 0.279 260 W C 1.140 177.630 176.519 -0.049 0.000 1.225 260 W CA 0.529 57.842 57.345 -0.053 0.000 1.233 260 W CB -1.126 28.292 29.460 -0.069 0.000 1.122 260 W HN 0.472 nan 8.180 nan 0.000 0.561 261 A N 1.470 123.845 122.820 -0.741 0.000 2.225 261 A HA -0.002 4.316 4.320 -0.003 0.000 0.215 261 A C 2.043 179.508 177.584 -0.198 0.000 1.164 261 A CA 1.004 52.690 52.037 -0.584 0.000 0.710 261 A CB -0.782 17.704 19.000 -0.857 0.000 0.780 261 A HN 0.415 nan 8.150 nan 0.000 0.473 262 L N -0.847 120.294 121.223 -0.138 0.000 2.607 262 L HA 0.124 4.462 4.340 -0.003 0.000 0.228 262 L C 0.648 177.519 176.870 0.001 0.000 1.123 262 L CA -0.085 54.717 54.840 -0.063 0.000 0.890 262 L CB -0.009 42.007 42.059 -0.071 0.000 1.103 262 L HN 0.197 nan 8.230 nan 0.000 0.468 263 N N 0.115 118.840 118.700 0.042 0.000 2.273 263 N HA 0.094 4.832 4.740 -0.003 0.000 0.231 263 N C 1.648 177.218 175.510 0.100 0.000 1.134 263 N CA 0.312 53.401 53.050 0.065 0.000 0.856 263 N CB 0.784 39.308 38.487 0.063 0.000 1.068 263 N HN 0.153 nan 8.380 nan 0.000 0.510 264 G N 0.868 109.743 108.800 0.126 0.000 2.442 264 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.219 264 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.219 264 G C 1.007 176.088 174.900 0.302 0.000 1.141 264 G CA 0.618 45.844 45.100 0.209 0.000 0.763 264 G HN 0.234 nan 8.290 nan 0.000 0.554 265 N N 0.391 119.225 118.700 0.223 0.000 2.535 265 N HA 0.171 4.909 4.740 -0.003 0.000 0.294 265 N C -0.694 174.966 175.510 0.251 0.000 1.408 265 N CA 0.028 53.241 53.050 0.271 0.000 0.927 265 N CB 0.964 39.551 38.487 0.167 0.000 1.276 265 N HN -0.033 nan 8.380 nan 0.000 0.505 266 T N 1.023 115.697 114.554 0.199 0.000 2.829 266 T HA 0.538 4.886 4.350 -0.003 0.000 0.282 266 T C -0.403 174.309 174.700 0.020 0.000 0.990 266 T CA -0.250 61.901 62.100 0.085 0.000 1.028 266 T CB 1.316 70.213 68.868 0.049 0.000 0.951 266 T HN 0.107 nan 8.240 nan 0.000 0.460 267 L N 3.350 124.488 121.223 -0.142 0.000 2.505 267 L HA 0.522 4.860 4.340 -0.003 0.000 0.266 267 L C -0.137 176.594 176.870 -0.232 0.000 0.954 267 L CA -0.716 53.935 54.840 -0.316 0.000 0.852 267 L CB 1.878 43.379 42.059 -0.929 0.000 1.282 267 L HN 0.728 nan 8.230 nan 0.000 0.403 268 S N 3.669 119.314 115.700 -0.091 0.000 2.528 268 S HA 0.191 4.659 4.470 -0.003 0.000 0.277 268 S C 0.472 175.051 174.600 -0.035 0.000 1.297 268 S CA -0.687 57.510 58.200 -0.004 0.000 1.052 268 S CB 1.789 65.157 63.200 0.281 0.000 0.917 268 S HN 0.686 nan 8.310 nan 0.000 0.492 269 L N 2.011 123.215 121.223 -0.031 0.000 2.145 269 L HA 0.296 4.634 4.340 -0.003 0.000 0.201 269 L C 0.201 177.100 176.870 0.048 0.000 1.075 269 L CA 1.841 56.673 54.840 -0.013 0.000 0.773 269 L CB -0.477 41.570 42.059 -0.020 0.000 0.936 269 L HN 1.020 nan 8.230 nan 0.000 0.451 270 D N -3.450 117.006 120.400 0.094 0.000 3.057 270 D HA 0.091 4.729 4.640 -0.003 0.000 0.328 270 D C 0.492 176.909 176.300 0.194 0.000 1.317 270 D CA -0.356 53.709 54.000 0.108 0.000 0.973 270 D CB 0.122 40.968 40.800 0.076 0.000 1.424 270 D HN -0.056 nan 8.370 nan 0.000 0.569 271 E N -0.841 119.428 120.200 0.116 0.000 2.358 271 E HA -0.051 4.297 4.350 -0.003 0.000 0.195 271 E C 0.961 177.663 176.600 0.169 0.000 1.010 271 E CA 0.886 57.325 56.400 0.065 0.000 0.856 271 E CB 0.189 29.887 29.700 -0.003 0.000 0.795 271 E HN 0.445 nan 8.360 nan 0.000 0.504 272 E N -0.616 119.694 120.200 0.182 0.000 2.389 272 E HA 0.027 4.375 4.350 -0.003 0.000 0.199 272 E C 0.367 177.047 176.600 0.133 0.000 0.978 272 E CA 0.577 57.077 56.400 0.166 0.000 0.912 272 E CB 0.983 30.734 29.700 0.085 0.000 0.907 272 E HN 0.063 nan 8.360 nan 0.000 0.494 273 T N -1.246 113.348 114.554 0.067 0.000 2.903 273 T HA 0.516 4.864 4.350 -0.003 0.000 0.299 273 T C -0.884 173.677 174.700 -0.231 0.000 1.093 273 T CA -0.791 61.258 62.100 -0.084 0.000 1.002 273 T CB 2.027 70.873 68.868 -0.036 0.000 1.127 273 T HN -0.190 nan 8.240 nan 0.000 0.488 274 V N 3.856 123.595 119.914 -0.291 0.000 2.555 274 V HA 0.521 4.639 4.120 -0.003 0.000 0.302 274 V C -0.329 175.673 176.094 -0.154 0.000 1.038 274 V CA -1.079 61.056 62.300 -0.274 0.000 0.887 274 V CB 1.650 33.281 31.823 -0.319 0.000 0.991 274 V HN 0.813 nan 8.190 nan 0.000 0.434 275 I N 3.647 124.133 120.570 -0.140 0.000 2.365 275 I HA 0.479 4.647 4.170 -0.003 0.000 0.291 275 I C -0.228 175.864 176.117 -0.040 0.000 1.004 275 I CA 0.025 61.271 61.300 -0.091 0.000 1.311 275 I CB 1.221 39.158 38.000 -0.106 0.000 1.401 275 I HN 0.678 nan 8.210 nan 0.000 0.491 276 D N 4.774 125.160 120.400 -0.025 0.000 2.732 276 D HA 0.453 5.091 4.640 -0.003 0.000 0.229 276 D C -1.120 175.138 176.300 -0.070 0.000 1.152 276 D CA -0.333 53.664 54.000 -0.006 0.000 0.854 276 D CB 2.429 43.214 40.800 -0.025 0.000 1.590 276 D HN 0.114 nan 8.370 nan 0.000 0.468 277 V N 4.594 124.454 119.914 -0.090 0.000 2.225 277 V HA 0.352 4.470 4.120 -0.003 0.000 0.264 277 V C -1.992 174.041 176.094 -0.101 0.000 1.067 277 V CA -1.271 60.885 62.300 -0.240 0.000 0.903 277 V CB 0.395 31.875 31.823 -0.572 0.000 1.136 277 V HN 0.472 nan 8.190 nan 0.000 0.456 278 P HA 0.085 nan 4.420 nan 0.000 0.272 278 P C 1.171 178.456 177.300 -0.024 0.000 1.254 278 P CA -0.094 62.999 63.100 -0.011 0.000 0.795 278 P CB 1.064 32.765 31.700 0.002 0.000 1.022 279 E N 0.691 120.866 120.200 -0.040 0.000 2.114 279 E HA -0.191 4.157 4.350 -0.003 0.000 0.199 279 E C -0.761 175.806 176.600 -0.054 0.000 1.008 279 E CA 2.320 58.705 56.400 -0.026 0.000 0.810 279 E CB -1.906 27.785 29.700 -0.016 0.000 0.739 279 E HN 0.390 nan 8.360 nan 0.000 0.456 280 P HA -0.131 nan 4.420 nan 0.000 0.215 280 P C 1.219 178.386 177.300 -0.223 0.000 1.157 280 P CA 1.370 64.245 63.100 -0.374 0.000 0.859 280 P CB -0.487 30.756 31.700 -0.762 0.000 0.786 281 Y N 0.716 121.030 120.300 0.024 0.000 2.571 281 Y HA -0.070 4.478 4.550 -0.004 0.000 0.294 281 Y C 2.065 177.984 175.900 0.032 0.000 1.141 281 Y CA 0.697 58.797 58.100 -0.000 0.000 1.308 281 Y CB -1.408 36.886 38.460 -0.278 0.000 1.002 281 Y HN 0.162 nan 8.280 nan 0.000 0.551 282 N N -0.999 117.782 118.700 0.135 0.000 2.550 282 N HA -0.117 4.621 4.740 -0.003 0.000 0.186 282 N C -0.045 175.519 175.510 0.090 0.000 1.110 282 N CA 0.324 53.430 53.050 0.092 0.000 0.912 282 N CB -0.249 38.249 38.487 0.018 0.000 0.968 282 N HN 0.303 nan 8.380 nan 0.000 0.448 283 H N 0.603 119.755 119.070 0.136 0.000 2.517 283 H HA 0.109 4.664 4.556 -0.003 0.000 0.317 283 H C 1.256 176.692 175.328 0.179 0.000 1.080 283 H CA -0.541 55.584 56.048 0.127 0.000 1.301 283 H CB 2.158 31.964 29.762 0.073 0.000 1.425 283 H HN 0.038 nan 8.280 nan 0.000 0.471 284 V N 1.355 121.413 119.914 0.239 0.000 2.720 284 V HA -0.218 3.899 4.120 -0.003 0.000 0.256 284 V C 2.051 178.249 176.094 0.173 0.000 1.082 284 V CA 1.680 64.101 62.300 0.201 0.000 1.101 284 V CB -0.745 31.152 31.823 0.124 0.000 0.693 284 V HN 0.682 nan 8.190 nan 0.000 0.479 285 S N 0.090 115.894 115.700 0.175 0.000 2.447 285 S HA -0.056 4.412 4.470 -0.003 0.000 0.233 285 S C 1.742 176.426 174.600 0.139 0.000 1.006 285 S CA 0.834 59.111 58.200 0.128 0.000 0.957 285 S CB -0.331 62.931 63.200 0.102 0.000 0.773 285 S HN 0.635 nan 8.310 nan 0.000 0.507 286 K N -0.396 120.126 120.400 0.202 0.000 2.360 286 K HA 0.292 4.610 4.320 -0.003 0.000 0.196 286 K C -0.743 176.096 176.600 0.398 0.000 1.049 286 K CA 0.142 56.573 56.287 0.239 0.000 1.049 286 K CB 0.359 32.969 32.500 0.184 0.000 0.881 286 K HN 0.591 nan 8.250 nan 0.000 0.542 287 Y N 0.452 120.881 120.300 0.216 0.000 2.287 287 Y HA 0.132 4.680 4.550 -0.003 0.000 0.321 287 Y C -0.226 175.766 175.900 0.154 0.000 1.173 287 Y CA -1.377 56.832 58.100 0.181 0.000 1.124 287 Y CB 0.727 39.307 38.460 0.201 0.000 1.201 287 Y HN 0.115 nan 8.280 nan 0.000 0.421 288 C N 2.625 121.677 119.300 -0.413 0.000 3.512 288 C HA 0.702 5.160 4.460 -0.003 0.000 0.276 288 C C 1.864 176.616 174.990 -0.397 0.000 1.592 288 C CA 0.382 59.224 59.018 -0.295 0.000 1.803 288 C CB -0.505 27.193 27.740 -0.070 0.000 2.996 288 C HN 0.941 nan 8.230 nan 0.000 0.590 289 A N 2.194 124.548 122.820 -0.777 0.000 1.940 289 A HA 0.211 4.529 4.320 -0.003 0.000 0.219 289 A C 1.280 178.847 177.584 -0.029 0.000 1.176 289 A CA 2.071 53.936 52.037 -0.287 0.000 0.631 289 A CB -0.566 18.343 19.000 -0.152 0.000 0.814 289 A HN 1.267 nan 8.150 nan 0.000 0.446 290 S N -2.975 112.592 115.700 -0.222 0.000 2.588 290 S HA 0.699 5.167 4.470 -0.003 0.000 0.275 290 S C -0.391 174.245 174.600 0.060 0.000 1.130 290 S CA -0.636 57.563 58.200 -0.002 0.000 0.855 290 S CB 1.414 64.511 63.200 -0.172 0.000 1.116 290 S HN 0.227 nan 8.310 nan 0.000 0.472 291 L N 1.031 122.241 121.223 -0.022 0.000 3.259 291 L HA 0.397 4.735 4.340 -0.003 0.000 0.292 291 L C 2.086 178.728 176.870 -0.380 0.000 1.219 291 L CA -0.104 54.604 54.840 -0.221 0.000 1.035 291 L CB 0.044 42.001 42.059 -0.170 0.000 1.424 291 L HN 0.949 nan 8.230 nan 0.000 0.603 292 G N 0.682 109.339 108.800 -0.238 0.000 2.475 292 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.220 292 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.220 292 G C 1.362 176.022 174.900 -0.400 0.000 1.125 292 G CA 1.147 46.117 45.100 -0.217 0.000 0.755 292 G HN 0.642 nan 8.290 nan 0.000 0.565 293 H N -0.277 118.349 119.070 -0.739 0.000 2.555 293 H HA 0.201 4.755 4.556 -0.004 0.000 0.269 293 H C 1.420 176.626 175.328 -0.204 0.000 0.988 293 H CA 0.865 56.524 56.048 -0.648 0.000 1.178 293 H CB 0.071 29.438 29.762 -0.658 0.000 1.373 293 H HN 0.186 nan 8.280 nan 0.000 0.588 294 K N 1.130 121.189 120.400 -0.568 0.000 2.400 294 K HA 0.241 4.559 4.320 -0.003 0.000 0.194 294 K C 0.815 177.265 176.600 -0.249 0.000 1.033 294 K CA 0.401 56.477 56.287 -0.351 0.000 1.021 294 K CB 0.318 32.597 32.500 -0.368 0.000 0.808 294 K HN 0.301 nan 8.250 nan 0.000 0.505 295 A N 2.754 125.426 122.820 -0.247 0.000 2.492 295 A HA 0.108 4.426 4.320 -0.003 0.000 0.254 295 A C 0.207 177.599 177.584 -0.321 0.000 1.091 295 A CA -0.293 51.575 52.037 -0.282 0.000 0.768 295 A CB -0.044 18.801 19.000 -0.258 0.000 1.028 295 A HN 0.156 nan 8.150 nan 0.000 0.498 296 N N 1.030 119.534 118.700 -0.326 0.000 2.399 296 N HA 0.218 4.956 4.740 -0.003 0.000 0.250 296 N C -0.426 174.794 175.510 -0.484 0.000 1.272 296 N CA 0.266 53.137 53.050 -0.298 0.000 0.928 296 N CB 0.261 38.628 38.487 -0.200 0.000 1.158 296 N HN 0.724 nan 8.380 nan 0.000 0.463 297 H N -1.044 117.776 119.070 -0.416 0.000 2.479 297 H HA 0.523 5.077 4.556 -0.003 0.000 0.335 297 H C -0.132 174.626 175.328 -0.950 0.000 1.142 297 H CA -0.210 55.407 56.048 -0.718 0.000 1.234 297 H CB 1.299 30.558 29.762 -0.839 0.000 1.503 297 H HN 0.381 nan 8.280 nan 0.000 0.510 298 S N 1.112 116.227 115.700 -0.976 0.000 2.565 298 S HA 0.234 4.702 4.470 -0.003 0.000 0.269 298 S C -0.374 173.967 174.600 -0.433 0.000 1.153 298 S CA -0.638 57.184 58.200 -0.631 0.000 0.835 298 S CB 0.499 63.548 63.200 -0.251 0.000 1.122 298 S HN 0.432 nan 8.310 nan 0.000 0.462 299 F N 1.887 121.892 119.950 0.092 0.000 2.615 299 F HA 0.162 4.687 4.527 -0.002 0.000 0.297 299 F C 1.810 177.635 175.800 0.041 0.000 1.124 299 F CA 1.059 59.152 58.000 0.155 0.000 1.451 299 F CB 0.249 39.370 39.000 0.202 0.000 1.103 299 F HN 0.653 nan 8.300 nan 0.000 0.569 300 T N -0.496 114.149 114.554 0.153 0.000 3.427 300 T HA 0.350 4.698 4.350 -0.003 0.000 0.306 300 T C -2.530 172.158 174.700 -0.021 0.000 1.733 300 T CA -1.781 60.359 62.100 0.068 0.000 1.599 300 T CB 0.283 69.189 68.868 0.063 0.000 0.964 300 T HN -0.173 nan 8.240 nan 0.000 0.701 301 P HA 0.331 nan 4.420 nan 0.000 0.276 301 P C -0.185 177.053 177.300 -0.103 0.000 1.244 301 P CA -0.495 62.525 63.100 -0.133 0.000 0.801 301 P CB 0.970 32.563 31.700 -0.177 0.000 1.006 302 N N -0.868 117.755 118.700 -0.128 0.000 2.184 302 N HA 0.141 4.879 4.740 -0.003 0.000 0.206 302 N C -0.356 175.090 175.510 -0.106 0.000 1.151 302 N CA -0.156 52.835 53.050 -0.098 0.000 0.878 302 N CB -0.384 38.048 38.487 -0.092 0.000 1.014 302 N HN 0.201 nan 8.380 nan 0.000 0.512 303 C N -0.258 118.954 119.300 -0.147 0.000 3.213 303 C HA 0.685 5.143 4.460 -0.003 0.000 0.319 303 C C -0.596 174.284 174.990 -0.184 0.000 1.386 303 C CA -1.134 57.795 59.018 -0.148 0.000 1.494 303 C CB 1.316 28.946 27.740 -0.183 0.000 1.905 303 C HN 0.398 nan 8.230 nan 0.000 0.456 304 I N -0.202 120.278 120.570 -0.150 0.000 2.894 304 I HA 0.486 4.654 4.170 -0.003 0.000 0.302 304 I C -1.406 174.658 176.117 -0.088 0.000 1.188 304 I CA -0.625 60.581 61.300 -0.156 0.000 1.014 304 I CB 1.679 39.657 38.000 -0.037 0.000 1.242 304 I HN 0.738 nan 8.210 nan 0.000 0.430 305 Y N 3.967 124.283 120.300 0.025 0.000 2.309 305 Y HA 0.353 4.900 4.550 -0.005 0.000 0.327 305 Y C -0.091 175.855 175.900 0.076 0.000 1.172 305 Y CA -0.119 58.010 58.100 0.048 0.000 1.280 305 Y CB 0.826 39.299 38.460 0.022 0.000 1.234 305 Y HN 0.450 nan 8.280 nan 0.000 0.512 306 D N 1.673 122.246 120.400 0.288 0.000 2.661 306 D HA 0.301 4.939 4.640 -0.003 0.000 0.228 306 D C -0.780 175.677 176.300 0.262 0.000 1.183 306 D CA -0.677 53.466 54.000 0.237 0.000 0.844 306 D CB 1.542 42.478 40.800 0.226 0.000 1.555 306 D HN 0.279 nan 8.370 nan 0.000 0.453 307 M N 1.576 121.310 119.600 0.223 0.000 2.248 307 M HA 0.244 4.722 4.480 -0.003 0.000 0.337 307 M C -0.399 176.099 176.300 0.329 0.000 1.121 307 M CA 0.205 55.638 55.300 0.221 0.000 1.155 307 M CB -0.047 32.640 32.600 0.146 0.000 1.514 307 M HN 0.396 nan 8.290 nan 0.000 0.452 308 F N 0.874 120.917 119.950 0.155 0.000 2.596 308 F HA 0.432 4.956 4.527 -0.004 0.000 0.311 308 F C -0.986 174.864 175.800 0.083 0.000 1.116 308 F CA -0.834 57.272 58.000 0.175 0.000 0.957 308 F CB 1.354 40.543 39.000 0.315 0.000 1.250 308 F HN 0.168 nan 8.300 nan 0.000 0.444 309 V N 5.855 125.494 119.914 -0.458 0.000 2.304 309 V HA 0.200 4.318 4.120 -0.003 0.000 0.262 309 V C -0.134 175.728 176.094 -0.387 0.000 1.061 309 V CA -0.435 61.626 62.300 -0.399 0.000 0.872 309 V CB 0.130 31.526 31.823 -0.712 0.000 1.077 309 V HN 0.606 nan 8.190 nan 0.000 0.480 310 H N 8.196 127.214 119.070 -0.086 0.000 2.527 310 H HA 0.309 4.863 4.556 -0.004 0.000 0.321 310 H C -1.629 173.507 175.328 -0.319 0.000 1.087 310 H CA -1.926 54.031 56.048 -0.152 0.000 1.337 310 H CB 2.644 32.414 29.762 0.013 0.000 1.440 310 H HN 0.303 nan 8.280 nan 0.000 0.490 311 P HA -0.099 nan 4.420 nan 0.000 0.223 311 P C 1.291 178.538 177.300 -0.088 0.000 1.151 311 P CA 0.977 63.824 63.100 -0.421 0.000 0.787 311 P CB 0.704 31.937 31.700 -0.779 0.000 0.788 312 R N -0.735 119.731 120.500 -0.057 0.000 2.072 312 R HA 0.128 4.466 4.340 -0.003 0.000 0.214 312 R C 2.144 178.239 176.300 -0.342 0.000 1.168 312 R CA 0.539 56.463 56.100 -0.294 0.000 1.020 312 R CB -0.539 29.360 30.300 -0.668 0.000 0.914 312 R HN 0.020 nan 8.270 nan 0.000 0.449 313 F N 1.033 120.927 119.950 -0.094 0.000 2.615 313 F HA 0.271 4.796 4.527 -0.003 0.000 0.297 313 F C 1.550 177.304 175.800 -0.077 0.000 1.124 313 F CA 0.397 58.279 58.000 -0.196 0.000 1.451 313 F CB 0.325 39.138 39.000 -0.313 0.000 1.103 313 F HN 0.475 nan 8.300 nan 0.000 0.569 314 G N 0.549 109.494 108.800 0.241 0.000 2.512 314 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.240 314 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.240 314 G C -2.830 172.178 174.900 0.180 0.000 1.246 314 G CA -0.936 44.331 45.100 0.277 0.000 0.919 314 G HN 0.009 nan 8.290 nan 0.000 0.577 315 P HA 0.505 nan 4.420 nan 0.000 0.279 315 P C 0.231 177.599 177.300 0.113 0.000 1.318 315 P CA 0.123 63.282 63.100 0.100 0.000 0.819 315 P CB 0.017 31.758 31.700 0.068 0.000 0.927 316 I N -0.525 120.144 120.570 0.165 0.000 3.660 316 I HA 0.655 4.823 4.170 -0.003 0.000 0.287 316 I C -0.588 175.642 176.117 0.189 0.000 1.142 316 I CA -1.426 59.960 61.300 0.142 0.000 1.121 316 I CB 1.577 39.657 38.000 0.133 0.000 1.373 316 I HN -0.115 nan 8.210 nan 0.000 0.473 317 K N 0.464 120.969 120.400 0.175 0.000 2.295 317 K HA 0.645 4.963 4.320 -0.003 0.000 0.239 317 K C -1.197 175.599 176.600 0.327 0.000 0.991 317 K CA -0.614 55.795 56.287 0.204 0.000 0.845 317 K CB 2.411 34.913 32.500 0.004 0.000 1.197 317 K HN 0.939 nan 8.250 nan 0.000 0.441 318 C N -0.764 118.749 119.300 0.354 0.000 2.913 318 C HA 0.664 5.122 4.460 -0.003 0.000 0.322 318 C C -0.440 174.707 174.990 0.261 0.000 1.292 318 C CA -1.111 58.084 59.018 0.296 0.000 1.649 318 C CB 0.374 28.261 27.740 0.244 0.000 2.139 318 C HN 0.570 nan 8.230 nan 0.000 0.475 319 I N 2.326 122.972 120.570 0.127 0.000 2.321 319 I HA 0.526 4.694 4.170 -0.003 0.000 0.291 319 I C 0.312 176.446 176.117 0.029 0.000 0.998 319 I CA 0.204 61.555 61.300 0.084 0.000 1.227 319 I CB 0.698 38.696 38.000 -0.003 0.000 1.368 319 I HN 0.858 nan 8.210 nan 0.000 0.466 320 R N 4.414 124.941 120.500 0.045 0.000 2.534 320 R HA 0.479 4.817 4.340 -0.003 0.000 0.301 320 R C -0.283 176.021 176.300 0.007 0.000 0.961 320 R CA -0.439 55.694 56.100 0.054 0.000 0.871 320 R CB 1.585 31.951 30.300 0.110 0.000 1.170 320 R HN 0.781 nan 8.270 nan 0.000 0.446 321 T N 1.644 116.200 114.554 0.004 0.000 2.930 321 T HA 0.108 4.456 4.350 -0.003 0.000 0.306 321 T C 1.250 175.946 174.700 -0.007 0.000 1.045 321 T CA -0.512 61.577 62.100 -0.019 0.000 1.134 321 T CB 0.798 69.656 68.868 -0.017 0.000 0.961 321 T HN 0.583 nan 8.240 nan 0.000 0.545 322 L N 1.054 122.262 121.223 -0.026 0.000 2.354 322 L HA 0.285 4.623 4.340 -0.003 0.000 0.212 322 L C 1.563 178.427 176.870 -0.010 0.000 1.091 322 L CA 0.585 55.416 54.840 -0.015 0.000 0.828 322 L CB 0.086 42.127 42.059 -0.029 0.000 0.973 322 L HN 0.678 nan 8.230 nan 0.000 0.461 323 R N -1.683 118.806 120.500 -0.018 0.000 2.846 323 R HA 0.576 4.914 4.340 -0.003 0.000 0.263 323 R C -0.693 175.599 176.300 -0.014 0.000 1.080 323 R CA -0.696 55.397 56.100 -0.013 0.000 0.961 323 R CB 1.289 31.579 30.300 -0.016 0.000 1.231 323 R HN -0.073 nan 8.270 nan 0.000 0.465 324 A N 1.043 123.858 122.820 -0.009 0.000 2.477 324 A HA 0.427 4.744 4.320 -0.003 0.000 0.246 324 A C -0.276 177.299 177.584 -0.015 0.000 1.078 324 A CA -0.039 51.993 52.037 -0.008 0.000 0.770 324 A CB 0.314 19.312 19.000 -0.003 0.000 1.011 324 A HN 0.288 nan 8.150 nan 0.000 0.494 325 V N 2.825 122.729 119.914 -0.017 0.000 2.769 325 V HA 0.345 4.463 4.120 -0.003 0.000 0.312 325 V C 0.091 176.179 176.094 -0.010 0.000 1.061 325 V CA -0.705 61.582 62.300 -0.022 0.000 0.931 325 V CB 1.831 33.630 31.823 -0.039 0.000 1.010 325 V HN 1.054 nan 8.190 nan 0.000 0.433 326 E N 1.530 121.729 120.200 -0.002 0.000 2.280 326 E HA 0.678 5.026 4.350 -0.003 0.000 0.261 326 E C -0.147 176.467 176.600 0.023 0.000 1.088 326 E CA -0.696 55.711 56.400 0.011 0.000 0.915 326 E CB 1.315 31.025 29.700 0.016 0.000 1.141 326 E HN 0.836 nan 8.360 nan 0.000 0.433 327 A N 1.606 124.445 122.820 0.032 0.000 2.477 327 A HA 0.093 4.411 4.320 -0.003 0.000 0.246 327 A C 0.061 177.695 177.584 0.085 0.000 1.078 327 A CA -0.009 52.060 52.037 0.054 0.000 0.770 327 A CB -0.026 19.000 19.000 0.044 0.000 1.011 327 A HN 0.782 nan 8.150 nan 0.000 0.494 328 D N -0.634 119.851 120.400 0.141 0.000 3.077 328 D HA -0.145 4.492 4.640 -0.003 0.000 0.212 328 D C 0.245 176.690 176.300 0.240 0.000 1.125 328 D CA 1.747 55.869 54.000 0.203 0.000 0.970 328 D CB -1.067 39.815 40.800 0.137 0.000 1.110 328 D HN 0.938 nan 8.370 nan 0.000 0.419 329 E N 1.016 121.306 120.200 0.150 0.000 2.301 329 E HA 0.248 4.596 4.350 -0.003 0.000 0.275 329 E C -0.017 176.583 176.600 -0.000 0.000 1.030 329 E CA -0.483 55.976 56.400 0.097 0.000 0.852 329 E CB 1.019 30.729 29.700 0.016 0.000 1.060 329 E HN 0.145 nan 8.360 nan 0.000 0.401 330 E N 4.098 124.193 120.200 -0.174 0.000 2.344 330 E HA 0.110 4.458 4.350 -0.003 0.000 0.270 330 E C -0.780 175.571 176.600 -0.416 0.000 1.021 330 E CA -0.352 55.658 56.400 -0.650 0.000 0.887 330 E CB 0.615 29.862 29.700 -0.755 0.000 0.997 330 E HN 0.454 nan 8.360 nan 0.000 0.429 331 L N 4.633 125.583 121.223 -0.454 0.000 2.276 331 L HA 0.360 4.697 4.340 -0.003 0.000 0.286 331 L C 0.179 176.840 176.870 -0.348 0.000 1.061 331 L CA -0.511 54.135 54.840 -0.324 0.000 0.807 331 L CB 1.152 43.042 42.059 -0.282 0.000 1.177 331 L HN 0.645 nan 8.230 nan 0.000 0.429 332 T N 0.073 114.441 114.554 -0.309 0.000 2.906 332 T HA 0.735 5.083 4.350 -0.003 0.000 0.295 332 T C -0.502 173.968 174.700 -0.383 0.000 1.061 332 T CA -0.729 61.157 62.100 -0.356 0.000 1.000 332 T CB 2.324 71.007 68.868 -0.309 0.000 1.103 332 T HN 0.170 nan 8.240 nan 0.000 0.486 333 V N 0.911 120.513 119.914 -0.520 0.000 3.019 333 V HA 0.824 4.942 4.120 -0.003 0.000 0.317 333 V C 0.609 176.424 176.094 -0.466 0.000 1.094 333 V CA -1.062 60.894 62.300 -0.573 0.000 1.000 333 V CB 1.876 33.120 31.823 -0.964 0.000 1.060 333 V HN 1.349 nan 8.190 nan 0.000 0.443 334 A N 1.939 124.576 122.820 -0.304 0.000 2.371 334 A HA 0.555 4.873 4.320 -0.003 0.000 0.257 334 A C -0.487 177.055 177.584 -0.070 0.000 1.089 334 A CA -0.029 51.898 52.037 -0.183 0.000 0.794 334 A CB -0.072 18.905 19.000 -0.039 0.000 1.029 334 A HN 0.686 nan 8.150 nan 0.000 0.488 335 Y N 0.485 120.740 120.300 -0.075 0.000 2.321 335 Y HA 0.392 4.942 4.550 -0.000 0.000 0.353 335 Y C 1.467 177.379 175.900 0.020 0.000 1.276 335 Y CA 1.385 59.430 58.100 -0.091 0.000 1.545 335 Y CB 0.553 38.769 38.460 -0.408 0.000 1.377 335 Y HN 1.016 nan 8.280 nan 0.000 0.650 336 G N -1.350 107.588 108.800 0.231 0.000 2.325 336 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.295 336 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.295 336 G C -0.735 174.279 174.900 0.191 0.000 1.274 336 G CA -0.490 44.738 45.100 0.213 0.000 0.857 336 G HN 0.538 nan 8.290 nan 0.000 0.499 337 Y N 0.640 120.998 120.300 0.097 0.000 2.139 337 Y HA -0.158 4.387 4.550 -0.009 0.000 0.282 337 Y C 2.148 178.089 175.900 0.067 0.000 1.179 337 Y CA 2.937 61.078 58.100 0.068 0.000 1.161 337 Y CB 0.190 38.688 38.460 0.062 0.000 0.970 337 Y HN 0.359 nan 8.280 nan 0.000 0.511 338 D N -1.673 118.795 120.400 0.114 0.000 2.355 338 D HA -0.035 4.603 4.640 -0.003 0.000 0.218 338 D C 0.101 176.414 176.300 0.022 0.000 1.004 338 D CA 0.985 54.999 54.000 0.024 0.000 0.880 338 D CB -0.112 40.785 40.800 0.161 0.000 0.911 338 D HN 0.406 nan 8.370 nan 0.000 0.528 339 H N 0.404 119.420 119.070 -0.090 0.000 3.093 339 H HA 0.164 4.717 4.556 -0.004 0.000 0.311 339 H C -0.759 174.489 175.328 -0.133 0.000 1.294 339 H CA -0.253 55.679 56.048 -0.194 0.000 1.628 339 H CB 0.536 29.987 29.762 -0.519 0.000 1.874 339 H HN -0.217 nan 8.280 nan 0.000 0.574 340 S N 4.290 119.884 115.700 -0.176 0.000 2.576 340 S HA 0.155 4.623 4.470 -0.003 0.000 0.272 340 S C -2.124 172.326 174.600 -0.250 0.000 1.352 340 S CA -0.798 57.302 58.200 -0.167 0.000 1.021 340 S CB 0.671 63.735 63.200 -0.228 0.000 0.887 340 S HN 0.498 nan 8.310 nan 0.000 0.542 341 P HA 0.310 nan 4.420 nan 0.000 0.274 341 P C -2.411 174.589 177.300 -0.500 0.000 1.246 341 P CA -1.262 61.161 63.100 -1.128 0.000 0.795 341 P CB -0.629 30.598 31.700 -0.788 0.000 1.006 342 P HA 0.288 nan 4.420 nan 0.000 0.269 342 P C 0.377 177.595 177.300 -0.137 0.000 1.211 342 P CA 0.944 63.945 63.100 -0.164 0.000 0.781 342 P CB -0.057 31.601 31.700 -0.070 0.000 0.877 343 G N -0.252 108.480 108.800 -0.112 0.000 2.549 343 G HA2 0.110 4.068 3.960 -0.003 0.000 0.404 343 G HA3 0.110 4.068 3.960 -0.003 0.000 0.404 343 G C -1.087 173.738 174.900 -0.126 0.000 1.292 343 G CA -0.167 44.875 45.100 -0.096 0.000 0.935 343 G HN 0.745 nan 8.290 nan 0.000 0.512 344 K N 0.000 120.340 120.400 -0.100 0.000 2.780 344 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 344 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 344 K CB 0.000 32.410 32.500 -0.149 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543