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_A 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 0.000 175.399 175.800 -0.668 0.000 0.967 52 F CA 0.000 57.572 58.000 -0.713 0.000 1.383 52 F CB 0.000 38.404 39.000 -0.993 0.000 1.145 53 F N -0.064 119.586 119.950 -0.499 0.000 2.505 53 F HA 0.308 4.832 4.527 -0.004 0.000 0.289 53 F C 1.147 176.436 175.800 -0.851 0.000 1.101 53 F CA 0.687 58.150 58.000 -0.897 0.000 1.446 53 F CB 0.237 38.384 39.000 -1.421 0.000 1.123 53 F HN 0.204 nan 8.300 nan 0.000 0.564 54 F N -2.047 117.977 119.950 0.124 0.000 2.831 54 F HA 0.199 4.723 4.527 -0.006 0.000 0.334 54 F C 1.025 176.852 175.800 0.044 0.000 1.071 54 F CA -0.379 57.663 58.000 0.069 0.000 1.172 54 F CB 0.073 39.115 39.000 0.069 0.000 1.054 54 F HN -0.225 nan 8.300 nan 0.000 0.572 55 D N 0.568 121.078 120.400 0.183 0.000 2.999 55 D HA 0.132 4.768 4.640 -0.007 0.000 0.273 55 D C 1.385 177.742 176.300 0.095 0.000 1.485 55 D CA 0.813 54.894 54.000 0.134 0.000 1.101 55 D CB -1.050 39.828 40.800 0.131 0.000 1.109 55 D HN -0.000 nan 8.370 nan 0.000 0.368 56 G N 1.862 110.727 108.800 0.108 0.000 2.420 56 G HA2 0.012 3.968 3.960 -0.007 0.000 0.273 56 G HA3 0.012 3.968 3.960 -0.007 0.000 0.273 56 G C 0.171 175.131 174.900 0.101 0.000 0.671 56 G CA 0.464 45.648 45.100 0.140 0.000 1.054 56 G HN 0.170 nan 8.290 nan 0.000 0.295 57 S N 2.066 117.824 115.700 0.097 0.000 2.673 57 S HA 0.214 4.679 4.470 -0.007 0.000 0.308 57 S C 0.908 175.555 174.600 0.079 0.000 1.246 57 S CA 0.225 58.469 58.200 0.074 0.000 1.077 57 S CB 0.866 64.109 63.200 0.071 0.000 0.814 57 S HN 1.146 nan 8.310 nan 0.000 0.503 58 T N 3.865 118.441 114.554 0.036 0.000 2.817 58 T HA 0.556 4.902 4.350 -0.007 0.000 0.293 58 T C -0.272 174.451 174.700 0.039 0.000 0.964 58 T CA -0.741 61.368 62.100 0.015 0.000 1.085 58 T CB -0.120 68.728 68.868 -0.034 0.000 0.921 58 T HN 0.558 nan 8.240 nan 0.000 0.502 59 L N 2.790 124.046 121.223 0.056 0.000 2.279 59 L HA 0.619 4.955 4.340 -0.007 0.000 0.262 59 L C 0.293 177.199 176.870 0.059 0.000 1.019 59 L CA -1.244 53.633 54.840 0.063 0.000 0.823 59 L CB 2.164 44.272 42.059 0.082 0.000 1.358 59 L HN 0.718 nan 8.230 nan 0.000 0.432 60 E N 0.186 120.427 120.200 0.068 0.000 2.248 60 E HA 0.610 4.955 4.350 -0.007 0.000 0.272 60 E C -0.579 176.077 176.600 0.094 0.000 1.008 60 E CA -0.609 55.838 56.400 0.078 0.000 0.856 60 E CB 2.236 31.987 29.700 0.083 0.000 1.120 60 E HN 0.700 nan 8.360 nan 0.000 0.397 61 G N 0.999 109.853 108.800 0.091 0.000 2.690 61 G HA2 0.588 4.544 3.960 -0.007 0.000 0.291 61 G HA3 0.588 4.544 3.960 -0.007 0.000 0.291 61 G C -1.720 173.252 174.900 0.120 0.000 1.403 61 G CA -0.741 44.380 45.100 0.036 0.000 0.864 61 G HN 0.516 nan 8.290 nan 0.000 0.480 62 Y N -1.759 118.486 120.300 -0.092 0.000 2.615 62 Y HA 0.794 5.343 4.550 -0.001 0.000 0.341 62 Y C -1.736 174.091 175.900 -0.122 0.000 1.089 62 Y CA -1.912 56.175 58.100 -0.022 0.000 1.049 62 Y CB 1.505 39.976 38.460 0.019 0.000 1.296 62 Y HN 0.488 nan 8.280 nan 0.000 0.470 63 Y N 0.819 121.154 120.300 0.059 0.000 2.387 63 Y HA 0.646 5.192 4.550 -0.005 0.000 0.336 63 Y C -0.679 175.250 175.900 0.049 0.000 1.067 63 Y CA -1.090 56.994 58.100 -0.026 0.000 1.114 63 Y CB 2.273 40.726 38.460 -0.012 0.000 1.208 63 Y HN 0.512 nan 8.280 nan 0.000 0.458 64 V N 3.581 123.574 119.914 0.131 0.000 2.409 64 V HA 0.217 4.333 4.120 -0.007 0.000 0.290 64 V C -0.881 175.276 176.094 0.104 0.000 1.017 64 V CA -1.158 61.217 62.300 0.124 0.000 0.841 64 V CB 1.137 33.013 31.823 0.088 0.000 1.003 64 V HN 0.904 nan 8.190 nan 0.000 0.426 65 D N 3.631 124.091 120.400 0.100 0.000 2.723 65 D HA -0.182 4.453 4.640 -0.007 0.000 0.236 65 D C 0.612 176.960 176.300 0.081 0.000 1.138 65 D CA 1.337 55.379 54.000 0.069 0.000 0.676 65 D CB -0.742 40.088 40.800 0.050 0.000 1.069 65 D HN 0.939 nan 8.370 nan 0.000 0.430 66 D N -3.411 117.060 120.400 0.120 0.000 3.028 66 D HA -0.201 4.435 4.640 -0.007 0.000 0.207 66 D C 0.293 176.759 176.300 0.278 0.000 1.100 66 D CA 1.579 55.656 54.000 0.127 0.000 0.995 66 D CB -1.248 39.569 40.800 0.029 0.000 1.108 66 D HN 0.626 nan 8.370 nan 0.000 0.421 67 A N 0.333 123.289 122.820 0.227 0.000 2.317 67 A HA 0.609 4.925 4.320 -0.007 0.000 0.327 67 A C -0.083 177.408 177.584 -0.156 0.000 1.178 67 A CA -0.566 51.514 52.037 0.073 0.000 0.817 67 A CB 1.423 20.430 19.000 0.011 0.000 1.189 67 A HN 0.121 nan 8.150 nan 0.000 0.489 68 L N 2.006 122.998 121.223 -0.384 0.000 2.426 68 L HA 0.311 4.647 4.340 -0.007 0.000 0.271 68 L C -0.228 176.351 176.870 -0.485 0.000 1.169 68 L CA 0.943 55.325 54.840 -0.763 0.000 0.836 68 L CB 0.557 42.151 42.059 -0.775 0.000 1.112 68 L HN 0.694 nan 8.230 nan 0.000 0.465 69 Q N 3.964 123.383 119.800 -0.635 0.000 2.372 69 Q HA 0.692 5.028 4.340 -0.007 0.000 0.273 69 Q C 0.190 175.914 176.000 -0.460 0.000 1.078 69 Q CA -0.110 55.347 55.803 -0.576 0.000 0.806 69 Q CB 1.823 29.933 28.738 -1.047 0.000 1.332 69 Q HN 1.015 nan 8.270 nan 0.000 0.435 70 G N 1.906 110.607 108.800 -0.165 0.000 2.527 70 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.227 70 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.227 70 G C -0.853 174.088 174.900 0.069 0.000 1.291 70 G CA -0.709 44.384 45.100 -0.012 0.000 0.904 70 G HN 0.454 nan 8.290 nan 0.000 0.577 71 Q N 1.160 121.007 119.800 0.078 0.000 2.304 71 Q HA 0.561 4.897 4.340 -0.007 0.000 0.260 71 Q C 0.533 176.596 176.000 0.105 0.000 0.965 71 Q CA 0.716 56.593 55.803 0.123 0.000 0.898 71 Q CB 0.988 29.789 28.738 0.106 0.000 1.196 71 Q HN 1.416 nan 8.270 nan 0.000 0.402 72 G N 0.153 109.079 108.800 0.210 0.000 2.672 72 G HA2 0.616 4.572 3.960 -0.007 0.000 0.292 72 G HA3 0.616 4.572 3.960 -0.007 0.000 0.292 72 G C -1.368 173.658 174.900 0.210 0.000 1.375 72 G CA -0.447 44.712 45.100 0.099 0.000 0.890 72 G HN 0.342 nan 8.290 nan 0.000 0.476 73 V N 0.445 120.435 119.914 0.126 0.000 2.604 73 V HA 0.645 4.761 4.120 -0.007 0.000 0.305 73 V C -1.316 174.866 176.094 0.147 0.000 1.043 73 V CA -0.742 61.647 62.300 0.149 0.000 0.888 73 V CB 1.545 33.443 31.823 0.125 0.000 0.995 73 V HN 0.762 nan 8.190 nan 0.000 0.429 74 Y N 1.805 122.070 120.300 -0.058 0.000 2.457 74 Y HA 0.606 5.169 4.550 0.021 0.000 0.343 74 Y C -0.013 175.731 175.900 -0.260 0.000 0.994 74 Y CA -0.351 57.660 58.100 -0.148 0.000 1.031 74 Y CB 2.364 40.718 38.460 -0.176 0.000 1.246 74 Y HN 0.635 nan 8.280 nan 0.000 0.449 75 T N 5.796 119.984 114.554 -0.610 0.000 2.767 75 T HA 0.357 4.703 4.350 -0.007 0.000 0.284 75 T C -0.759 173.677 174.700 -0.440 0.000 0.973 75 T CA -0.191 61.661 62.100 -0.413 0.000 0.996 75 T CB 0.161 68.879 68.868 -0.250 0.000 0.927 75 T HN 0.490 nan 8.240 nan 0.000 0.456 76 Y N 1.105 121.375 120.300 -0.049 0.000 2.295 76 Y HA 0.149 4.687 4.550 -0.020 0.000 0.331 76 Y C 2.040 177.932 175.900 -0.014 0.000 1.311 76 Y CA -0.621 57.490 58.100 0.019 0.000 1.430 76 Y CB 0.674 39.169 38.460 0.058 0.000 1.339 76 Y HN 0.738 nan 8.280 nan 0.000 0.552 77 E N 0.763 121.097 120.200 0.223 0.000 2.058 77 E HA -0.269 4.077 4.350 -0.007 0.000 0.194 77 E C 1.157 177.809 176.600 0.086 0.000 0.997 77 E CA 1.913 58.377 56.400 0.106 0.000 0.801 77 E CB -0.122 29.628 29.700 0.083 0.000 0.746 77 E HN 0.876 nan 8.360 nan 0.000 0.450 78 D N -1.567 118.891 120.400 0.096 0.000 2.371 78 D HA -0.008 4.628 4.640 -0.007 0.000 0.221 78 D C 1.292 177.645 176.300 0.088 0.000 0.986 78 D CA 1.047 55.092 54.000 0.073 0.000 0.899 78 D CB 0.187 41.019 40.800 0.052 0.000 0.902 78 D HN 0.391 nan 8.370 nan 0.000 0.530 79 G N -1.135 107.733 108.800 0.113 0.000 2.201 79 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.212 79 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.212 79 G C 0.664 175.639 174.900 0.126 0.000 0.994 79 G CA -0.141 45.016 45.100 0.095 0.000 0.644 79 G HN 0.749 nan 8.290 nan 0.000 0.508 80 G N -0.362 108.558 108.800 0.199 0.000 2.414 80 G HA2 0.505 4.460 3.960 -0.007 0.000 0.236 80 G HA3 0.505 4.460 3.960 -0.007 0.000 0.236 80 G C -0.043 174.959 174.900 0.169 0.000 1.293 80 G CA 0.602 45.853 45.100 0.252 0.000 0.869 80 G HN 1.054 nan 8.290 nan 0.000 0.556 81 V N 3.546 123.529 119.914 0.115 0.000 2.378 81 V HA 0.291 4.406 4.120 -0.007 0.000 0.288 81 V C -0.096 176.006 176.094 0.013 0.000 1.016 81 V CA -0.707 61.613 62.300 0.033 0.000 0.840 81 V CB 1.221 33.101 31.823 0.096 0.000 0.994 81 V HN 0.693 nan 8.190 nan 0.000 0.431 82 L N 5.017 126.186 121.223 -0.090 0.000 2.275 82 L HA 0.528 4.863 4.340 -0.007 0.000 0.288 82 L C -0.049 176.846 176.870 0.040 0.000 1.046 82 L CA 0.354 55.167 54.840 -0.045 0.000 0.805 82 L CB 1.375 43.323 42.059 -0.184 0.000 1.193 82 L HN 0.786 nan 8.230 nan 0.000 0.426 83 Q N 4.353 124.202 119.800 0.082 0.000 2.431 83 Q HA 0.618 4.953 4.340 -0.007 0.000 0.249 83 Q C -0.661 175.406 176.000 0.112 0.000 1.025 83 Q CA -0.466 55.428 55.803 0.151 0.000 0.835 83 Q CB 1.059 29.929 28.738 0.219 0.000 1.207 83 Q HN 0.936 nan 8.270 nan 0.000 0.490 84 G N 1.658 110.509 108.800 0.084 0.000 2.685 84 G HA2 0.526 4.482 3.960 -0.007 0.000 0.298 84 G HA3 0.526 4.482 3.960 -0.007 0.000 0.298 84 G C -0.999 173.875 174.900 -0.042 0.000 1.277 84 G CA -0.462 44.601 45.100 -0.062 0.000 0.986 84 G HN 0.460 nan 8.290 nan 0.000 0.487 85 T N 0.575 115.044 114.554 -0.143 0.000 2.795 85 T HA 0.484 4.830 4.350 -0.007 0.000 0.282 85 T C -1.312 173.237 174.700 -0.252 0.000 0.980 85 T CA 0.208 62.267 62.100 -0.068 0.000 1.012 85 T CB 0.609 69.470 68.868 -0.011 0.000 0.936 85 T HN 0.275 nan 8.240 nan 0.000 0.457 86 Y N 1.413 121.657 120.300 -0.094 0.000 2.377 86 Y HA 0.590 5.138 4.550 -0.002 0.000 0.339 86 Y C -0.107 175.712 175.900 -0.136 0.000 1.011 86 Y CA -0.972 57.050 58.100 -0.130 0.000 1.093 86 Y CB 1.569 39.920 38.460 -0.182 0.000 1.201 86 Y HN 0.286 nan 8.280 nan 0.000 0.455 87 V N 2.599 122.520 119.914 0.011 0.000 2.483 87 V HA 0.205 4.321 4.120 -0.007 0.000 0.297 87 V C -0.626 175.460 176.094 -0.014 0.000 1.027 87 V CA -1.248 61.039 62.300 -0.022 0.000 0.855 87 V CB 1.433 33.245 31.823 -0.018 0.000 0.995 87 V HN 0.856 nan 8.190 nan 0.000 0.424 88 D N 4.292 124.667 120.400 -0.042 0.000 2.697 88 D HA -0.158 4.478 4.640 -0.007 0.000 0.235 88 D C 1.329 177.624 176.300 -0.009 0.000 1.167 88 D CA 1.958 55.938 54.000 -0.032 0.000 0.656 88 D CB -0.852 39.940 40.800 -0.013 0.000 1.025 88 D HN 1.453 nan 8.370 nan 0.000 0.419 89 G N -0.176 108.617 108.800 -0.012 0.000 2.166 89 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.260 89 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.260 89 G C 0.172 175.162 174.900 0.151 0.000 0.986 89 G CA 0.800 45.914 45.100 0.023 0.000 0.683 89 G HN 0.562 nan 8.290 nan 0.000 0.527 90 E N -0.943 119.339 120.200 0.137 0.000 2.277 90 E HA 0.568 4.914 4.350 -0.007 0.000 0.266 90 E C 0.120 176.646 176.600 -0.124 0.000 0.901 90 E CA -1.135 55.289 56.400 0.040 0.000 0.782 90 E CB 1.577 31.268 29.700 -0.014 0.000 1.228 90 E HN 0.159 nan 8.360 nan 0.000 0.424 91 L N 2.877 123.907 121.223 -0.322 0.000 2.500 91 L HA 0.139 4.474 4.340 -0.007 0.000 0.272 91 L C -0.246 176.510 176.870 -0.190 0.000 1.149 91 L CA 0.298 54.829 54.840 -0.514 0.000 0.897 91 L CB -0.134 41.521 42.059 -0.675 0.000 1.178 91 L HN 0.325 nan 8.230 nan 0.000 0.473 92 N N 3.640 122.242 118.700 -0.164 0.000 2.629 92 N HA 0.526 5.262 4.740 -0.007 0.000 0.277 92 N C -0.248 175.249 175.510 -0.021 0.000 1.188 92 N CA 0.007 53.029 53.050 -0.046 0.000 0.835 92 N CB 2.141 40.601 38.487 -0.045 0.000 1.420 92 N HN 0.806 nan 8.380 nan 0.000 0.542 93 G N 2.315 111.138 108.800 0.039 0.000 2.343 93 G HA2 -0.087 3.869 3.960 -0.007 0.000 0.562 93 G HA3 -0.087 3.869 3.960 -0.007 0.000 0.562 93 G C -3.364 171.592 174.900 0.093 0.000 1.269 93 G CA -1.048 44.083 45.100 0.052 0.000 1.011 93 G HN 0.240 nan 8.290 nan 0.000 0.498 94 P HA 0.476 nan 4.420 nan 0.000 0.267 94 P C -0.116 177.261 177.300 0.129 0.000 1.200 94 P CA 1.021 64.180 63.100 0.097 0.000 0.772 94 P CB 1.216 32.953 31.700 0.062 0.000 0.855 95 A N 2.560 125.498 122.820 0.197 0.000 2.549 95 A HA 0.591 4.906 4.320 -0.007 0.000 0.297 95 A C -1.413 176.320 177.584 0.248 0.000 1.061 95 A CA -0.496 51.692 52.037 0.252 0.000 0.690 95 A CB 1.448 20.704 19.000 0.428 0.000 1.287 95 A HN 0.497 nan 8.150 nan 0.000 0.402 96 Q N 0.631 120.530 119.800 0.166 0.000 2.347 96 Q HA 0.503 4.839 4.340 -0.007 0.000 0.271 96 Q C -1.334 174.608 176.000 -0.095 0.000 1.064 96 Q CA -0.488 55.316 55.803 0.003 0.000 0.800 96 Q CB 2.902 31.542 28.738 -0.164 0.000 1.304 96 Q HN 0.777 nan 8.270 nan 0.000 0.438 97 E N 1.480 121.610 120.200 -0.117 0.000 2.212 97 E HA 0.467 4.813 4.350 -0.007 0.000 0.268 97 E C -1.438 174.869 176.600 -0.488 0.000 0.902 97 E CA -0.567 55.752 56.400 -0.135 0.000 0.779 97 E CB 1.642 31.422 29.700 0.133 0.000 1.172 97 E HN 0.386 nan 8.360 nan 0.000 0.409 98 Y N 0.407 120.636 120.300 -0.117 0.000 2.485 98 Y HA 0.248 4.793 4.550 -0.007 0.000 0.345 98 Y C 0.238 176.126 175.900 -0.020 0.000 0.998 98 Y CA -1.046 56.974 58.100 -0.134 0.000 1.059 98 Y CB 1.404 39.643 38.460 -0.368 0.000 1.234 98 Y HN 0.471 nan 8.280 nan 0.000 0.461 99 D N -0.274 120.226 120.400 0.167 0.000 2.414 99 D HA 0.095 4.731 4.640 -0.007 0.000 0.259 99 D C 0.979 177.365 176.300 0.142 0.000 1.269 99 D CA 0.058 54.143 54.000 0.142 0.000 1.028 99 D CB 0.988 41.865 40.800 0.128 0.000 1.093 99 D HN 0.644 nan 8.370 nan 0.000 0.545 100 T N 0.244 114.873 114.554 0.125 0.000 3.070 100 T HA -0.097 4.249 4.350 -0.007 0.000 0.270 100 T C 0.060 174.842 174.700 0.137 0.000 1.175 100 T CA 1.020 63.191 62.100 0.119 0.000 1.073 100 T CB -0.375 68.555 68.868 0.102 0.000 0.840 100 T HN 0.402 nan 8.240 nan 0.000 0.576 101 D N -0.686 119.805 120.400 0.153 0.000 2.898 101 D HA 0.373 5.009 4.640 -0.007 0.000 0.266 101 D C 1.114 177.504 176.300 0.149 0.000 1.173 101 D CA -0.599 53.517 54.000 0.192 0.000 1.078 101 D CB 0.104 41.027 40.800 0.204 0.000 1.326 101 D HN 0.014 nan 8.370 nan 0.000 0.622 102 G N -0.520 108.382 108.800 0.171 0.000 3.262 102 G HA2 0.070 4.026 3.960 -0.007 0.000 0.228 102 G HA3 0.070 4.026 3.960 -0.007 0.000 0.228 102 G C 0.367 175.379 174.900 0.186 0.000 1.197 102 G CA -0.359 44.777 45.100 0.060 0.000 0.819 102 G HN 0.360 nan 8.290 nan 0.000 0.531 103 R N -0.053 120.575 120.500 0.213 0.000 2.349 103 R HA 0.462 4.798 4.340 -0.007 0.000 0.299 103 R C -0.414 176.004 176.300 0.197 0.000 1.027 103 R CA -0.950 55.268 56.100 0.197 0.000 0.958 103 R CB 1.313 31.692 30.300 0.132 0.000 1.047 103 R HN 0.046 nan 8.270 nan 0.000 0.468 104 L N 5.337 126.607 121.223 0.078 0.000 2.477 104 L HA 0.060 4.396 4.340 -0.007 0.000 0.272 104 L C 0.887 177.711 176.870 -0.076 0.000 1.157 104 L CA 0.116 54.839 54.840 -0.196 0.000 0.889 104 L CB 0.449 42.311 42.059 -0.328 0.000 1.158 104 L HN 0.893 nan 8.230 nan 0.000 0.473 105 I N 2.069 122.630 120.570 -0.015 0.000 4.240 105 I HA 0.359 4.525 4.170 -0.007 0.000 0.331 105 I C -0.301 175.975 176.117 0.265 0.000 1.381 105 I CA -0.329 61.066 61.300 0.159 0.000 1.136 105 I CB 0.631 38.697 38.000 0.109 0.000 1.137 105 I HN 0.399 nan 8.210 nan 0.000 0.411 106 F N 2.044 122.020 119.950 0.043 0.000 2.650 106 F HA 0.601 5.124 4.527 -0.005 0.000 0.310 106 F C -1.628 174.193 175.800 0.035 0.000 1.112 106 F CA -0.695 57.313 58.000 0.014 0.000 0.986 106 F CB 1.543 40.528 39.000 -0.026 0.000 1.285 106 F HN -0.107 nan 8.300 nan 0.000 0.440 107 K N 4.560 124.470 120.400 -0.816 0.000 2.565 107 K HA 0.750 5.066 4.320 -0.007 0.000 0.249 107 K C -0.937 175.119 176.600 -0.907 0.000 0.958 107 K CA -0.336 55.588 56.287 -0.605 0.000 0.806 107 K CB 1.809 34.218 32.500 -0.153 0.000 1.194 107 K HN 1.064 nan 8.250 nan 0.000 0.434 108 G N 1.901 110.292 108.800 -0.682 0.000 2.512 108 G HA2 0.293 4.248 3.960 -0.007 0.000 0.186 108 G HA3 0.293 4.248 3.960 -0.007 0.000 0.186 108 G C -1.966 172.929 174.900 -0.008 0.000 1.189 108 G CA -0.465 44.410 45.100 -0.375 0.000 0.994 108 G HN 0.532 nan 8.290 nan 0.000 0.506 109 Q N -0.780 119.068 119.800 0.080 0.000 2.522 109 Q HA 0.580 4.915 4.340 -0.007 0.000 0.285 109 Q C -2.216 173.832 176.000 0.080 0.000 0.982 109 Q CA -0.834 55.060 55.803 0.152 0.000 0.805 109 Q CB 1.843 30.640 28.738 0.098 0.000 1.457 109 Q HN 0.581 nan 8.270 nan 0.000 0.394 110 Y N 0.131 120.471 120.300 0.068 0.000 2.549 110 Y HA 0.640 5.158 4.550 -0.054 0.000 0.339 110 Y C -0.156 175.734 175.900 -0.018 0.000 1.053 110 Y CA -0.736 57.378 58.100 0.022 0.000 1.105 110 Y CB 2.491 40.913 38.460 -0.062 0.000 1.258 110 Y HN 0.616 nan 8.280 nan 0.000 0.478 111 K N 1.983 122.435 120.400 0.086 0.000 2.578 111 K HA 0.240 4.555 4.320 -0.007 0.000 0.250 111 K C -1.465 175.116 176.600 -0.032 0.000 0.955 111 K CA -0.450 55.807 56.287 -0.050 0.000 0.825 111 K CB 0.802 33.130 32.500 -0.288 0.000 1.151 111 K HN 0.782 nan 8.250 nan 0.000 0.432 112 D N 3.921 124.302 120.400 -0.031 0.000 2.689 112 D HA -0.206 4.430 4.640 -0.007 0.000 0.237 112 D C -0.402 175.898 176.300 0.000 0.000 1.148 112 D CA 1.056 55.039 54.000 -0.027 0.000 0.656 112 D CB -0.815 39.961 40.800 -0.040 0.000 1.050 112 D HN 0.915 nan 8.370 nan 0.000 0.426 113 N N -1.710 116.999 118.700 0.015 0.000 2.863 113 N HA -0.222 4.514 4.740 -0.007 0.000 0.245 113 N C -0.053 175.577 175.510 0.200 0.000 1.001 113 N CA 1.324 54.391 53.050 0.028 0.000 0.901 113 N CB -0.958 37.507 38.487 -0.037 0.000 1.124 113 N HN 0.596 nan 8.380 nan 0.000 0.582 114 I N 1.288 121.979 120.570 0.203 0.000 2.509 114 I HA 0.289 4.454 4.170 -0.007 0.000 0.293 114 I C 0.661 176.762 176.117 -0.028 0.000 1.020 114 I CA -0.816 60.556 61.300 0.120 0.000 1.088 114 I CB 1.819 39.835 38.000 0.026 0.000 1.267 114 I HN -0.207 nan 8.210 nan 0.000 0.430 115 R N 3.139 123.429 120.500 -0.351 0.000 2.698 115 R HA 0.052 4.388 4.340 -0.007 0.000 0.266 115 R C -0.162 176.061 176.300 -0.129 0.000 1.026 115 R CA 0.040 55.802 56.100 -0.563 0.000 1.102 115 R CB 0.638 30.623 30.300 -0.524 0.000 0.978 115 R HN 0.655 nan 8.270 nan 0.000 0.436 116 H N 1.205 120.159 119.070 -0.194 0.000 3.699 116 H HA 0.249 4.810 4.556 0.009 0.000 0.154 116 H C 1.189 176.463 175.328 -0.090 0.000 1.184 116 H CA 0.955 56.939 56.048 -0.106 0.000 1.208 116 H CB -0.384 29.338 29.762 -0.066 0.000 1.363 116 H HN 0.578 nan 8.280 nan 0.000 0.384 117 G N 1.217 109.762 108.800 -0.425 0.000 3.048 117 G HA2 0.211 4.167 3.960 -0.007 0.000 0.151 117 G HA3 0.211 4.167 3.960 -0.007 0.000 0.151 117 G C -0.546 174.198 174.900 -0.260 0.000 1.803 117 G CA 0.286 45.114 45.100 -0.454 0.000 1.047 117 G HN 0.297 nan 8.290 nan 0.000 0.513 118 V N 0.452 120.237 119.914 -0.214 0.000 2.439 118 V HA 0.299 4.415 4.120 -0.007 0.000 0.271 118 V C -0.054 175.903 176.094 -0.228 0.000 1.040 118 V CA -0.415 61.749 62.300 -0.227 0.000 1.002 118 V CB -0.200 31.500 31.823 -0.206 0.000 1.000 118 V HN 0.537 nan 8.190 nan 0.000 0.477 119 C N 4.354 123.477 119.300 -0.294 0.000 2.529 119 C HA 0.656 5.112 4.460 -0.007 0.000 0.329 119 C C -0.520 174.191 174.990 -0.465 0.000 1.194 119 C CA -1.203 57.623 59.018 -0.320 0.000 1.779 119 C CB 1.472 29.115 27.740 -0.162 0.000 2.322 119 C HN 0.893 nan 8.230 nan 0.000 0.500 120 W N 1.607 122.551 121.300 -0.593 0.000 2.573 120 W HA 0.751 5.405 4.660 -0.010 0.000 0.326 120 W C -0.379 175.667 176.519 -0.789 0.000 1.049 120 W CA -0.427 56.497 57.345 -0.702 0.000 1.220 120 W CB 0.771 29.736 29.460 -0.824 0.000 1.373 120 W HN 0.329 nan 8.180 nan 0.000 0.507 121 I N 3.553 123.806 120.570 -0.528 0.000 2.406 121 I HA 0.304 4.470 4.170 -0.007 0.000 0.290 121 I C -1.106 174.563 176.117 -0.746 0.000 0.999 121 I CA -1.210 59.809 61.300 -0.469 0.000 1.124 121 I CB 1.212 39.018 38.000 -0.322 0.000 1.289 121 I HN 0.274 nan 8.210 nan 0.000 0.441 122 Y N 5.253 125.379 120.300 -0.290 0.000 2.352 122 Y HA 0.464 5.010 4.550 -0.007 0.000 0.339 122 Y C -0.492 175.217 175.900 -0.318 0.000 0.992 122 Y CA -0.684 57.237 58.100 -0.299 0.000 1.100 122 Y CB 1.092 39.469 38.460 -0.138 0.000 1.192 122 Y HN 0.348 nan 8.280 nan 0.000 0.458 123 Y N 3.126 123.499 120.300 0.123 0.000 2.376 123 Y HA 0.239 4.785 4.550 -0.007 0.000 0.325 123 Y C -1.388 174.540 175.900 0.047 0.000 1.199 123 Y CA -2.320 55.803 58.100 0.038 0.000 1.206 123 Y CB 0.792 39.216 38.460 -0.060 0.000 1.229 123 Y HN 0.476 nan 8.280 nan 0.000 0.480 124 P HA -0.179 nan 4.420 nan 0.000 0.218 124 P C 0.437 177.816 177.300 0.132 0.000 1.148 124 P CA 1.760 64.946 63.100 0.143 0.000 0.822 124 P CB 0.035 31.811 31.700 0.127 0.000 0.784 125 D N -2.317 118.142 120.400 0.099 0.000 2.371 125 D HA 0.072 4.708 4.640 -0.007 0.000 0.221 125 D C 1.470 177.882 176.300 0.188 0.000 0.986 125 D CA 1.001 55.078 54.000 0.129 0.000 0.899 125 D CB -0.741 40.053 40.800 -0.010 0.000 0.902 125 D HN 0.251 nan 8.370 nan 0.000 0.530 126 G N -1.088 107.808 108.800 0.159 0.000 2.253 126 G HA2 -0.142 3.813 3.960 -0.007 0.000 0.209 126 G HA3 -0.142 3.813 3.960 -0.007 0.000 0.209 126 G C 0.691 175.692 174.900 0.169 0.000 0.997 126 G CA -0.162 45.042 45.100 0.172 0.000 0.640 126 G HN 0.756 nan 8.290 nan 0.000 0.496 127 G N 0.042 108.937 108.800 0.159 0.000 2.651 127 G HA2 0.696 4.651 3.960 -0.007 0.000 0.260 127 G HA3 0.696 4.651 3.960 -0.007 0.000 0.260 127 G C 0.293 175.241 174.900 0.080 0.000 1.216 127 G CA 1.193 46.353 45.100 0.100 0.000 0.913 127 G HN 1.826 nan 8.290 nan 0.000 0.535 128 S N -1.610 113.993 115.700 -0.161 0.000 2.611 128 S HA 0.607 5.072 4.470 -0.007 0.000 0.268 128 S C -1.604 172.802 174.600 -0.322 0.000 1.156 128 S CA -0.829 57.202 58.200 -0.282 0.000 0.817 128 S CB 1.801 64.963 63.200 -0.064 0.000 1.122 128 S HN 1.008 nan 8.310 nan 0.000 0.466 129 L N 1.491 122.479 121.223 -0.392 0.000 2.385 129 L HA 0.867 5.203 4.340 -0.007 0.000 0.273 129 L C -1.573 174.979 176.870 -0.531 0.000 0.990 129 L CA -0.383 54.242 54.840 -0.359 0.000 0.821 129 L CB 1.796 43.730 42.059 -0.208 0.000 1.279 129 L HN 0.824 nan 8.230 nan 0.000 0.412 130 V N 2.717 122.250 119.914 -0.634 0.000 2.760 130 V HA 1.065 5.181 4.120 -0.007 0.000 0.309 130 V C 0.075 175.817 176.094 -0.586 0.000 1.077 130 V CA -0.121 61.674 62.300 -0.841 0.000 0.910 130 V CB 1.157 32.236 31.823 -1.240 0.000 1.008 130 V HN 1.048 nan 8.190 nan 0.000 0.424 131 G N 1.344 109.836 108.800 -0.513 0.000 2.338 131 G HA2 0.400 4.356 3.960 -0.007 0.000 0.295 131 G HA3 0.400 4.356 3.960 -0.007 0.000 0.295 131 G C -1.551 173.180 174.900 -0.281 0.000 1.461 131 G CA -0.793 44.103 45.100 -0.339 0.000 0.817 131 G HN 0.528 nan 8.290 nan 0.000 0.556 132 E N 0.141 120.215 120.200 -0.210 0.000 2.351 132 E HA 0.261 4.606 4.350 -0.007 0.000 0.266 132 E C 0.462 176.958 176.600 -0.173 0.000 1.031 132 E CA 0.019 56.305 56.400 -0.191 0.000 0.911 132 E CB 1.757 31.365 29.700 -0.154 0.000 0.986 132 E HN 0.274 nan 8.360 nan 0.000 0.446 133 V N 4.214 124.026 119.914 -0.170 0.000 3.083 133 V HA 0.005 4.120 4.120 -0.007 0.000 0.306 133 V C 0.984 177.022 176.094 -0.094 0.000 1.077 133 V CA -0.420 61.803 62.300 -0.129 0.000 1.073 133 V CB 1.479 33.232 31.823 -0.116 0.000 1.081 133 V HN 0.661 nan 8.190 nan 0.000 0.474 134 N N 1.526 120.185 118.700 -0.068 0.000 2.297 134 N HA -0.015 4.720 4.740 -0.007 0.000 0.232 134 N C 1.311 176.813 175.510 -0.014 0.000 1.311 134 N CA 0.592 53.617 53.050 -0.041 0.000 0.897 134 N CB 0.521 38.984 38.487 -0.039 0.000 1.137 134 N HN 0.811 nan 8.380 nan 0.000 0.449 135 E N -0.446 119.754 120.200 0.001 0.000 2.338 135 E HA -0.151 4.195 4.350 -0.007 0.000 0.197 135 E C -0.237 176.368 176.600 0.007 0.000 1.007 135 E CA 1.134 57.548 56.400 0.023 0.000 0.849 135 E CB 0.047 29.756 29.700 0.015 0.000 0.774 135 E HN 0.416 nan 8.360 nan 0.000 0.506 136 D N 0.124 120.517 120.400 -0.010 0.000 2.339 136 D HA 0.090 4.726 4.640 -0.007 0.000 0.217 136 D C 1.059 177.339 176.300 -0.034 0.000 1.050 136 D CA 0.852 54.840 54.000 -0.019 0.000 0.856 136 D CB 0.874 41.660 40.800 -0.023 0.000 0.922 136 D HN 0.425 nan 8.370 nan 0.000 0.518 137 G N 1.415 110.190 108.800 -0.042 0.000 2.141 137 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.242 137 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.242 137 G C -0.006 174.843 174.900 -0.085 0.000 0.982 137 G CA -0.217 44.836 45.100 -0.078 0.000 0.662 137 G HN 0.351 nan 8.290 nan 0.000 0.527 138 E N 0.002 120.162 120.200 -0.067 0.000 2.214 138 E HA 0.524 4.870 4.350 -0.007 0.000 0.274 138 E C 0.604 177.161 176.600 -0.072 0.000 0.977 138 E CA -1.041 55.319 56.400 -0.066 0.000 0.827 138 E CB 0.723 30.391 29.700 -0.053 0.000 1.130 138 E HN 0.041 nan 8.360 nan 0.000 0.394 139 M N 2.534 122.089 119.600 -0.076 0.000 3.070 139 M HA 0.082 4.558 4.480 -0.007 0.000 0.275 139 M C -0.631 175.640 176.300 -0.048 0.000 1.510 139 M CA 0.728 55.971 55.300 -0.096 0.000 1.608 139 M CB -1.164 31.366 32.600 -0.117 0.000 1.266 139 M HN 0.353 nan 8.290 nan 0.000 0.514 140 T N 1.268 115.792 114.554 -0.051 0.000 3.066 140 T HA 0.716 5.062 4.350 -0.007 0.000 0.318 140 T C 0.124 174.802 174.700 -0.037 0.000 0.979 140 T CA -0.608 61.480 62.100 -0.021 0.000 1.025 140 T CB 1.735 70.587 68.868 -0.026 0.000 1.002 140 T HN 0.816 nan 8.240 nan 0.000 0.453 141 G N 1.694 110.478 108.800 -0.026 0.000 2.428 141 G HA2 0.453 4.409 3.960 -0.007 0.000 0.304 141 G HA3 0.453 4.409 3.960 -0.007 0.000 0.304 141 G C -0.488 174.380 174.900 -0.053 0.000 1.303 141 G CA -0.548 44.522 45.100 -0.050 0.000 0.825 141 G HN 0.363 nan 8.290 nan 0.000 0.484 142 E N -0.844 119.306 120.200 -0.083 0.000 2.452 142 E HA 0.253 4.599 4.350 -0.007 0.000 0.197 142 E C 1.081 177.535 176.600 -0.243 0.000 1.022 142 E CA 0.505 56.835 56.400 -0.116 0.000 0.890 142 E CB 0.282 29.934 29.700 -0.081 0.000 0.918 142 E HN 0.350 nan 8.360 nan 0.000 0.496 143 K N 0.057 120.315 120.400 -0.236 0.000 3.010 143 K HA 0.344 4.660 4.320 -0.007 0.000 0.211 143 K C -0.609 175.799 176.600 -0.319 0.000 1.146 143 K CA -0.131 55.948 56.287 -0.347 0.000 1.070 143 K CB 0.827 33.313 32.500 -0.023 0.000 0.908 143 K HN 0.012 nan 8.250 nan 0.000 0.463 144 I N 0.959 121.295 120.570 -0.391 0.000 2.577 144 I HA 0.476 4.642 4.170 -0.007 0.000 0.305 144 I C -0.242 175.508 176.117 -0.612 0.000 0.986 144 I CA -0.873 60.140 61.300 -0.478 0.000 1.189 144 I CB 1.807 39.472 38.000 -0.558 0.000 1.355 144 I HN 0.074 nan 8.210 nan 0.000 0.476 145 A N 4.264 126.683 122.820 -0.668 0.000 2.449 145 A HA 0.541 4.857 4.320 -0.007 0.000 0.302 145 A C -1.593 175.690 177.584 -0.503 0.000 1.048 145 A CA -0.430 51.273 52.037 -0.556 0.000 0.708 145 A CB 1.047 19.575 19.000 -0.786 0.000 1.274 145 A HN 0.607 nan 8.150 nan 0.000 0.410 146 Y N 2.368 122.484 120.300 -0.308 0.000 2.313 146 Y HA 0.569 5.114 4.550 -0.008 0.000 0.332 146 Y C -0.772 175.062 175.900 -0.109 0.000 1.071 146 Y CA -0.354 57.642 58.100 -0.173 0.000 1.169 146 Y CB 1.258 39.687 38.460 -0.051 0.000 1.192 146 Y HN 0.454 nan 8.280 nan 0.000 0.487 147 V N 7.740 127.133 119.914 -0.868 0.000 2.448 147 V HA 0.236 4.352 4.120 -0.007 0.000 0.295 147 V C -0.596 175.032 176.094 -0.777 0.000 1.025 147 V CA -1.048 60.974 62.300 -0.464 0.000 0.859 147 V CB 0.661 32.451 31.823 -0.054 0.000 0.988 147 V HN 0.743 nan 8.190 nan 0.000 0.431 148 Y N 5.420 125.538 120.300 -0.303 0.000 2.335 148 Y HA 0.151 4.697 4.550 -0.006 0.000 0.348 148 Y C -1.090 174.802 175.900 -0.014 0.000 1.280 148 Y CA -0.937 57.106 58.100 -0.095 0.000 1.504 148 Y CB 0.224 38.658 38.460 -0.044 0.000 1.366 148 Y HN 0.460 nan 8.280 nan 0.000 0.621 149 P HA -0.150 nan 4.420 nan 0.000 0.223 149 P C 0.389 177.849 177.300 0.266 0.000 1.144 149 P CA 1.677 64.925 63.100 0.247 0.000 0.783 149 P CB 0.023 31.913 31.700 0.318 0.000 0.771 150 D N -0.637 119.975 120.400 0.353 0.000 2.349 150 D HA -0.109 4.527 4.640 -0.007 0.000 0.224 150 D C 0.366 176.802 176.300 0.228 0.000 1.029 150 D CA 0.094 54.285 54.000 0.319 0.000 0.879 150 D CB -1.005 40.029 40.800 0.390 0.000 0.906 150 D HN 0.158 nan 8.370 nan 0.000 0.528 151 E N -0.883 119.448 120.200 0.218 0.000 2.660 151 E HA -0.284 4.061 4.350 -0.007 0.000 0.260 151 E C 0.900 177.616 176.600 0.195 0.000 1.122 151 E CA 0.398 56.910 56.400 0.188 0.000 0.755 151 E CB -0.662 29.119 29.700 0.134 0.000 1.345 151 E HN 0.339 nan 8.360 nan 0.000 0.421 152 R N -0.698 119.939 120.500 0.228 0.000 2.977 152 R HA 0.075 4.411 4.340 -0.007 0.000 0.161 152 R C 0.308 176.763 176.300 0.258 0.000 0.805 152 R CA 0.758 56.984 56.100 0.210 0.000 1.044 152 R CB 0.262 30.665 30.300 0.170 0.000 1.433 152 R HN 0.008 nan 8.270 nan 0.000 0.570 153 T N 2.049 116.781 114.554 0.296 0.000 2.888 153 T HA 0.480 4.825 4.350 -0.007 0.000 0.301 153 T C -0.079 174.879 174.700 0.431 0.000 1.001 153 T CA 0.064 62.359 62.100 0.325 0.000 1.147 153 T CB 1.259 70.300 68.868 0.289 0.000 0.931 153 T HN 0.325 nan 8.240 nan 0.000 0.541 154 A N 3.194 126.234 122.820 0.367 0.000 2.566 154 A HA 0.809 5.125 4.320 -0.007 0.000 0.292 154 A C -1.302 176.446 177.584 0.275 0.000 1.112 154 A CA -0.934 51.273 52.037 0.283 0.000 0.707 154 A CB 1.351 20.438 19.000 0.145 0.000 1.302 154 A HN 0.772 nan 8.150 nan 0.000 0.409 155 L N 1.510 122.875 121.223 0.236 0.000 2.345 155 L HA 0.394 4.729 4.340 -0.007 0.000 0.274 155 L C -1.334 175.676 176.870 0.233 0.000 0.999 155 L CA -0.384 54.626 54.840 0.283 0.000 0.849 155 L CB 1.245 43.491 42.059 0.311 0.000 1.220 155 L HN 0.766 nan 8.230 nan 0.000 0.422 156 Y N 2.936 123.239 120.300 0.004 0.000 2.331 156 Y HA 0.803 5.348 4.550 -0.008 0.000 0.338 156 Y C 0.368 176.301 175.900 0.056 0.000 0.992 156 Y CA 0.097 58.126 58.100 -0.118 0.000 1.121 156 Y CB 1.700 39.987 38.460 -0.289 0.000 1.184 156 Y HN 0.638 nan 8.280 nan 0.000 0.469 157 G N 4.866 113.492 108.800 -0.290 0.000 2.512 157 G HA2 0.051 4.007 3.960 -0.007 0.000 0.181 157 G HA3 0.051 4.007 3.960 -0.007 0.000 0.181 157 G C -1.639 173.232 174.900 -0.048 0.000 1.173 157 G CA -1.132 43.834 45.100 -0.224 0.000 0.988 157 G HN 0.565 nan 8.290 nan 0.000 0.485 158 K N 0.330 120.706 120.400 -0.040 0.000 2.276 158 K HA 0.614 4.930 4.320 -0.007 0.000 0.285 158 K C -1.396 175.181 176.600 -0.040 0.000 1.062 158 K CA -0.254 56.020 56.287 -0.021 0.000 0.918 158 K CB 0.211 32.664 32.500 -0.078 0.000 1.055 158 K HN 0.193 nan 8.250 nan 0.000 0.477 159 F N 4.140 124.015 119.950 -0.124 0.000 2.563 159 F HA 0.500 5.023 4.527 -0.007 0.000 0.316 159 F C -0.077 175.666 175.800 -0.095 0.000 1.076 159 F CA -0.843 57.094 58.000 -0.104 0.000 0.921 159 F CB 1.575 40.505 39.000 -0.117 0.000 1.209 159 F HN 0.260 nan 8.300 nan 0.000 0.462 160 I N 1.861 122.464 120.570 0.055 0.000 2.439 160 I HA 0.208 4.374 4.170 -0.007 0.000 0.283 160 I C -0.756 175.358 176.117 -0.005 0.000 1.023 160 I CA -0.608 60.696 61.300 0.006 0.000 1.100 160 I CB 1.525 39.507 38.000 -0.030 0.000 1.238 160 I HN 0.651 nan 8.210 nan 0.000 0.445 161 D N 5.409 125.806 120.400 -0.006 0.000 2.689 161 D HA -0.195 4.441 4.640 -0.007 0.000 0.237 161 D C 1.146 177.435 176.300 -0.018 0.000 1.148 161 D CA 1.641 55.625 54.000 -0.027 0.000 0.656 161 D CB -0.563 40.209 40.800 -0.046 0.000 1.050 161 D HN 1.103 nan 8.370 nan 0.000 0.426 162 G N -0.028 108.795 108.800 0.038 0.000 2.184 162 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.264 162 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.264 162 G C 0.175 175.165 174.900 0.149 0.000 0.975 162 G CA 0.510 45.662 45.100 0.088 0.000 0.642 162 G HN 0.688 nan 8.290 nan 0.000 0.536 163 E N 0.110 120.322 120.200 0.020 0.000 2.227 163 E HA 0.563 4.909 4.350 -0.007 0.000 0.282 163 E C 0.611 177.049 176.600 -0.268 0.000 1.015 163 E CA -0.858 55.435 56.400 -0.178 0.000 0.823 163 E CB 0.405 29.926 29.700 -0.299 0.000 1.081 163 E HN 0.335 nan 8.360 nan 0.000 0.396 164 M N 6.845 126.148 119.600 -0.495 0.000 2.194 164 M HA 0.108 4.584 4.480 -0.007 0.000 0.347 164 M C -0.121 175.891 176.300 -0.480 0.000 1.439 164 M CA -0.230 54.425 55.300 -1.075 0.000 1.131 164 M CB 0.440 32.553 32.600 -0.811 0.000 1.733 164 M HN 0.670 nan 8.290 nan 0.000 0.467 165 I N 2.560 122.849 120.570 -0.468 0.000 2.810 165 I HA 0.161 4.327 4.170 -0.007 0.000 0.262 165 I C 0.485 176.515 176.117 -0.144 0.000 1.131 165 I CA 0.925 62.111 61.300 -0.189 0.000 1.453 165 I CB -0.305 37.607 38.000 -0.146 0.000 1.161 165 I HN 0.696 nan 8.210 nan 0.000 0.444 166 E N 1.240 121.316 120.200 -0.208 0.000 2.649 166 E HA 0.430 4.775 4.350 -0.007 0.000 0.310 166 E C -0.739 175.807 176.600 -0.090 0.000 1.036 166 E CA -0.180 56.153 56.400 -0.112 0.000 0.772 166 E CB 1.324 30.969 29.700 -0.091 0.000 1.513 166 E HN 0.223 nan 8.360 nan 0.000 0.384 167 G N 3.623 112.410 108.800 -0.021 0.000 2.437 167 G HA2 0.367 4.323 3.960 -0.007 0.000 0.315 167 G HA3 0.367 4.323 3.960 -0.007 0.000 0.315 167 G C -0.555 174.469 174.900 0.207 0.000 1.210 167 G CA -0.536 44.628 45.100 0.107 0.000 0.943 167 G HN 0.226 nan 8.290 nan 0.000 0.471 168 K N 1.770 122.283 120.400 0.190 0.000 2.130 168 K HA 0.321 4.636 4.320 -0.007 0.000 0.268 168 K C -0.276 176.491 176.600 0.279 0.000 0.983 168 K CA -0.881 55.525 56.287 0.198 0.000 0.893 168 K CB 2.330 34.920 32.500 0.150 0.000 1.066 168 K HN 0.358 nan 8.250 nan 0.000 0.450 169 L N 2.487 123.898 121.223 0.313 0.000 2.540 169 L HA 0.166 4.502 4.340 -0.007 0.000 0.276 169 L C -0.498 176.510 176.870 0.229 0.000 1.212 169 L CA 1.067 56.100 54.840 0.323 0.000 0.893 169 L CB 0.059 42.319 42.059 0.336 0.000 1.138 169 L HN 0.860 nan 8.230 nan 0.000 0.491 170 A N 3.047 125.999 122.820 0.219 0.000 2.581 170 A HA 0.814 5.130 4.320 -0.007 0.000 0.290 170 A C -0.809 176.903 177.584 0.213 0.000 1.119 170 A CA -0.526 51.621 52.037 0.183 0.000 0.670 170 A CB 1.279 20.360 19.000 0.136 0.000 1.280 170 A HN 0.566 nan 8.150 nan 0.000 0.425 171 T N 1.089 115.771 114.554 0.213 0.000 2.824 171 T HA 0.487 4.832 4.350 -0.007 0.000 0.282 171 T C -0.846 174.013 174.700 0.264 0.000 0.993 171 T CA -0.329 61.901 62.100 0.217 0.000 0.967 171 T CB 1.184 70.135 68.868 0.138 0.000 0.960 171 T HN 0.765 nan 8.240 nan 0.000 0.441 172 L N 4.847 126.233 121.223 0.270 0.000 2.385 172 L HA 0.271 4.607 4.340 -0.007 0.000 0.281 172 L C 0.974 177.844 176.870 -0.000 0.000 1.106 172 L CA 0.202 55.091 54.840 0.081 0.000 0.856 172 L CB -0.055 42.086 42.059 0.136 0.000 1.186 172 L HN 0.659 nan 8.230 nan 0.000 0.453 173 M N 2.276 121.834 119.600 -0.069 0.000 2.486 173 M HA 0.199 4.674 4.480 -0.007 0.000 0.264 173 M C 0.552 176.835 176.300 -0.030 0.000 1.125 173 M CA 0.506 55.790 55.300 -0.026 0.000 1.144 173 M CB -0.923 31.665 32.600 -0.021 0.000 1.353 173 M HN 0.780 nan 8.290 nan 0.000 0.466 174 S N -1.873 113.799 115.700 -0.046 0.000 2.611 174 S HA 0.420 4.885 4.470 -0.007 0.000 0.270 174 S C -0.127 174.490 174.600 0.027 0.000 1.131 174 S CA -0.517 57.684 58.200 0.003 0.000 0.826 174 S CB 1.536 64.741 63.200 0.009 0.000 1.095 174 S HN 0.051 nan 8.310 nan 0.000 0.461 175 T N 0.434 115.021 114.554 0.055 0.000 2.989 175 T HA 0.345 4.691 4.350 -0.007 0.000 0.250 175 T C -0.120 174.632 174.700 0.086 0.000 0.981 175 T CA 0.340 62.478 62.100 0.063 0.000 0.980 175 T CB -0.237 68.672 68.868 0.067 0.000 1.133 175 T HN 0.790 nan 8.240 nan 0.000 0.489 176 E N 1.407 121.648 120.200 0.068 0.000 3.146 176 E HA -0.232 4.114 4.350 -0.007 0.000 0.277 176 E C -0.294 176.326 176.600 0.034 0.000 1.003 176 E CA 1.053 57.484 56.400 0.051 0.000 0.861 176 E CB -1.207 28.541 29.700 0.081 0.000 1.436 176 E HN 0.627 nan 8.360 nan 0.000 0.455 177 E N -2.014 118.201 120.200 0.024 0.000 2.442 177 E HA -0.238 4.108 4.350 -0.007 0.000 0.256 177 E C 0.659 177.270 176.600 0.017 0.000 1.095 177 E CA 1.103 57.503 56.400 0.001 0.000 0.747 177 E CB -1.609 28.081 29.700 -0.017 0.000 1.310 177 E HN 0.670 nan 8.360 nan 0.000 0.396 178 G N -0.265 108.570 108.800 0.057 0.000 4.120 178 G HA2 0.120 4.076 3.960 -0.007 0.000 0.195 178 G HA3 0.120 4.076 3.960 -0.007 0.000 0.195 178 G C -0.099 174.870 174.900 0.115 0.000 1.420 178 G CA -0.375 44.766 45.100 0.070 0.000 0.981 178 G HN 0.031 nan 8.290 nan 0.000 0.496 179 R N 1.547 122.057 120.500 0.018 0.000 2.437 179 R HA 0.504 4.840 4.340 -0.007 0.000 0.310 179 R C -2.893 173.258 176.300 -0.248 0.000 0.955 179 R CA -1.750 54.280 56.100 -0.115 0.000 0.851 179 R CB 2.531 32.709 30.300 -0.202 0.000 1.161 179 R HN 0.166 nan 8.270 nan 0.000 0.446 180 P HA 0.050 nan 4.420 nan 0.000 0.272 180 P C -0.946 175.862 177.300 -0.822 0.000 1.230 180 P CA -0.032 62.778 63.100 -0.483 0.000 0.788 180 P CB 0.717 32.036 31.700 -0.634 0.000 0.949 181 H N 1.237 119.950 119.070 -0.594 0.000 2.658 181 H HA 0.364 4.917 4.556 -0.006 0.000 0.337 181 H C -0.614 174.349 175.328 -0.609 0.000 1.009 181 H CA -0.156 55.621 56.048 -0.451 0.000 1.231 181 H CB 0.644 30.273 29.762 -0.223 0.000 1.508 181 H HN 0.314 nan 8.280 nan 0.000 0.517 182 F N 0.973 120.828 119.950 -0.157 0.000 2.492 182 F HA 0.296 4.818 4.527 -0.009 0.000 0.327 182 F C 0.639 176.312 175.800 -0.212 0.000 1.079 182 F CA -0.703 57.146 58.000 -0.251 0.000 0.967 182 F CB 2.146 40.799 39.000 -0.579 0.000 1.169 182 F HN 0.405 nan 8.300 nan 0.000 0.472 183 E N 3.217 123.462 120.200 0.075 0.000 2.218 183 E HA 0.379 4.724 4.350 -0.007 0.000 0.263 183 E C -1.306 175.336 176.600 0.069 0.000 0.879 183 E CA -0.632 55.794 56.400 0.044 0.000 0.762 183 E CB 1.306 31.031 29.700 0.042 0.000 1.166 183 E HN 0.612 nan 8.360 nan 0.000 0.415 184 L N 3.979 125.241 121.223 0.065 0.000 2.490 184 L HA 0.089 4.425 4.340 -0.007 0.000 0.274 184 L C 0.698 177.623 176.870 0.092 0.000 1.201 184 L CA -0.028 54.871 54.840 0.098 0.000 0.869 184 L CB 0.221 42.345 42.059 0.108 0.000 1.123 184 L HN 0.607 nan 8.230 nan 0.000 0.484 185 M N 5.930 125.595 119.600 0.109 0.000 2.240 185 M HA 0.252 4.728 4.480 -0.007 0.000 0.333 185 M C -1.985 174.362 176.300 0.079 0.000 1.110 185 M CA -1.868 53.490 55.300 0.096 0.000 1.173 185 M CB 0.142 32.813 32.600 0.118 0.000 1.458 185 M HN 0.237 nan 8.290 nan 0.000 0.458 186 P HA 0.377 nan 4.420 nan 0.000 0.267 186 P C -0.159 177.171 177.300 0.050 0.000 1.209 186 P CA 0.269 63.399 63.100 0.050 0.000 0.763 186 P CB 0.062 31.787 31.700 0.041 0.000 0.816 187 G N 2.866 111.690 108.800 0.041 0.000 2.315 187 G HA2 -0.138 3.817 3.960 -0.007 0.000 0.296 187 G HA3 -0.138 3.817 3.960 -0.007 0.000 0.296 187 G C -0.367 174.547 174.900 0.023 0.000 1.289 187 G CA -0.231 44.888 45.100 0.032 0.000 0.996 187 G HN 0.538 nan 8.290 nan 0.000 0.487 188 N N -0.558 118.145 118.700 0.005 0.000 2.197 188 N HA 0.273 5.008 4.740 -0.007 0.000 0.228 188 N C 0.493 175.967 175.510 -0.061 0.000 1.212 188 N CA 0.728 53.767 53.050 -0.019 0.000 0.883 188 N CB 0.521 38.994 38.487 -0.023 0.000 1.107 188 N HN 0.687 nan 8.380 nan 0.000 0.519 189 S N 0.493 116.161 115.700 -0.055 0.000 2.457 189 S HA 0.250 4.715 4.470 -0.007 0.000 0.294 189 S C 0.004 174.422 174.600 -0.303 0.000 1.201 189 S CA -0.499 57.596 58.200 -0.176 0.000 1.112 189 S CB 0.746 63.943 63.200 -0.006 0.000 1.018 189 S HN 0.011 nan 8.310 nan 0.000 0.511 190 V N 3.618 123.231 119.914 -0.501 0.000 2.864 190 V HA 0.641 4.757 4.120 -0.007 0.000 0.314 190 V C -0.970 174.697 176.094 -0.712 0.000 1.073 190 V CA -0.918 61.138 62.300 -0.407 0.000 0.956 190 V CB 1.309 33.030 31.823 -0.171 0.000 1.023 190 V HN 0.832 nan 8.190 nan 0.000 0.435 191 Y N 1.872 122.209 120.300 0.062 0.000 2.581 191 Y HA 0.779 5.325 4.550 -0.008 0.000 0.345 191 Y C -0.106 175.838 175.900 0.073 0.000 1.036 191 Y CA -0.908 57.229 58.100 0.062 0.000 1.042 191 Y CB 2.077 40.537 38.460 0.000 0.000 1.289 191 Y HN 0.833 nan 8.280 nan 0.000 0.471 192 H N -0.409 118.679 119.070 0.031 0.000 3.016 192 H HA 0.336 4.887 4.556 -0.008 0.000 0.362 192 H C -1.604 173.703 175.328 -0.035 0.000 1.233 192 H CA -1.497 54.522 56.048 -0.047 0.000 1.124 192 H CB 1.175 30.902 29.762 -0.058 0.000 1.850 192 H HN 0.639 nan 8.280 nan 0.000 0.549 193 F N 2.191 122.010 119.950 -0.218 0.000 2.571 193 F HA 0.160 4.685 4.527 -0.004 0.000 0.390 193 F C -0.093 175.537 175.800 -0.283 0.000 1.043 193 F CA 0.393 58.246 58.000 -0.244 0.000 1.164 193 F CB 0.185 39.091 39.000 -0.158 0.000 1.049 193 F HN 0.667 nan 8.300 nan 0.000 0.552 194 D N 5.677 125.540 120.400 -0.894 0.000 2.849 194 D HA 0.087 4.722 4.640 -0.007 0.000 0.314 194 D C -0.561 175.376 176.300 -0.604 0.000 1.210 194 D CA -0.457 53.123 54.000 -0.700 0.000 0.756 194 D CB 0.046 40.445 40.800 -0.669 0.000 1.222 194 D HN 0.552 nan 8.370 nan 0.000 0.521 195 K N 0.739 120.609 120.400 -0.884 0.000 2.382 195 K HA 0.238 4.553 4.320 -0.007 0.000 0.275 195 K C 0.407 176.859 176.600 -0.246 0.000 1.009 195 K CA -0.279 55.710 56.287 -0.498 0.000 0.970 195 K CB 0.563 32.785 32.500 -0.462 0.000 0.934 195 K HN 0.340 nan 8.250 nan 0.000 0.479 196 S N 2.022 117.633 115.700 -0.149 0.000 2.593 196 S HA 0.178 4.643 4.470 -0.007 0.000 0.269 196 S C 0.334 174.878 174.600 -0.093 0.000 1.334 196 S CA -0.353 57.773 58.200 -0.124 0.000 1.015 196 S CB 1.119 64.236 63.200 -0.138 0.000 0.912 196 S HN 0.741 nan 8.310 nan 0.000 0.541 197 T N -1.650 112.857 114.554 -0.078 0.000 2.797 197 T HA 0.474 4.820 4.350 -0.007 0.000 0.267 197 T C 1.407 176.078 174.700 -0.048 0.000 0.986 197 T CA -0.123 61.947 62.100 -0.050 0.000 0.999 197 T CB 0.302 69.149 68.868 -0.035 0.000 1.508 197 T HN 0.886 nan 8.240 nan 0.000 0.595 198 S N 0.005 115.687 115.700 -0.031 0.000 2.453 198 S HA -0.037 4.429 4.470 -0.007 0.000 0.231 198 S C 1.837 176.428 174.600 -0.015 0.000 1.005 198 S CA 1.030 59.215 58.200 -0.026 0.000 0.949 198 S CB -0.800 62.390 63.200 -0.017 0.000 0.774 198 S HN 0.911 nan 8.310 nan 0.000 0.510 199 S N -0.957 114.739 115.700 -0.007 0.000 2.619 199 S HA 0.264 4.730 4.470 -0.007 0.000 0.238 199 S C 0.552 175.179 174.600 0.045 0.000 1.068 199 S CA 0.090 58.304 58.200 0.025 0.000 0.926 199 S CB -0.410 62.803 63.200 0.022 0.000 0.864 199 S HN 0.538 nan 8.310 nan 0.000 0.493 200 C N 2.418 121.713 119.300 -0.009 0.000 2.246 200 C HA 0.612 5.068 4.460 -0.007 0.000 0.329 200 C C 1.627 176.525 174.990 -0.154 0.000 1.221 200 C CA -1.000 57.992 59.018 -0.043 0.000 1.697 200 C CB -1.258 26.463 27.740 -0.031 0.000 2.312 200 C HN 0.710 nan 8.230 nan 0.000 0.509 201 I N 4.276 124.640 120.570 -0.343 0.000 2.617 201 I HA 0.095 4.261 4.170 -0.007 0.000 0.256 201 I C 0.816 176.765 176.117 -0.280 0.000 1.167 201 I CA 1.115 62.121 61.300 -0.490 0.000 1.469 201 I CB 0.129 37.483 38.000 -1.076 0.000 1.098 201 I HN 0.758 nan 8.210 nan 0.000 0.436 202 S N -2.139 113.453 115.700 -0.179 0.000 2.678 202 S HA 0.119 4.585 4.470 -0.007 0.000 0.290 202 S C 0.341 174.942 174.600 0.002 0.000 1.047 202 S CA -0.362 57.821 58.200 -0.027 0.000 0.851 202 S CB 1.099 64.375 63.200 0.127 0.000 1.058 202 S HN 0.059 nan 8.310 nan 0.000 0.451 203 T N 2.801 117.373 114.554 0.030 0.000 3.088 203 T HA 0.211 4.557 4.350 -0.007 0.000 0.259 203 T C 0.390 175.143 174.700 0.089 0.000 1.122 203 T CA 0.548 62.688 62.100 0.066 0.000 1.095 203 T CB -0.330 68.610 68.868 0.120 0.000 0.930 203 T HN 0.542 nan 8.240 nan 0.000 0.508 204 N N 0.536 119.296 118.700 0.099 0.000 2.687 204 N HA 0.333 5.069 4.740 -0.007 0.000 0.275 204 N C 0.766 176.342 175.510 0.110 0.000 1.789 204 N CA -0.027 53.085 53.050 0.103 0.000 0.806 204 N CB 1.244 39.800 38.487 0.116 0.000 1.256 204 N HN 0.148 nan 8.380 nan 0.000 0.500 205 A N 0.251 123.144 122.820 0.121 0.000 1.986 205 A HA -0.063 4.253 4.320 -0.007 0.000 0.220 205 A C 1.649 179.255 177.584 0.036 0.000 1.171 205 A CA 1.043 53.177 52.037 0.161 0.000 0.640 205 A CB -0.110 19.035 19.000 0.242 0.000 0.811 205 A HN 0.454 nan 8.150 nan 0.000 0.451 206 L N -0.623 120.630 121.223 0.051 0.000 2.653 206 L HA 0.289 4.625 4.340 -0.007 0.000 0.231 206 L C 0.273 177.160 176.870 0.029 0.000 1.153 206 L CA -0.167 54.686 54.840 0.022 0.000 0.933 206 L CB 0.064 42.150 42.059 0.045 0.000 1.175 206 L HN 0.319 nan 8.230 nan 0.000 0.473 207 L N 3.052 124.307 121.223 0.053 0.000 2.259 207 L HA 0.407 4.742 4.340 -0.007 0.000 0.288 207 L C -2.335 174.619 176.870 0.141 0.000 1.051 207 L CA -1.453 53.446 54.840 0.099 0.000 0.824 207 L CB 1.543 43.671 42.059 0.116 0.000 1.206 207 L HN -0.126 nan 8.230 nan 0.000 0.429 208 P HA 0.093 nan 4.420 nan 0.000 0.278 208 P C -0.882 176.561 177.300 0.238 0.000 1.238 208 P CA -0.410 62.776 63.100 0.144 0.000 0.794 208 P CB 0.658 32.418 31.700 0.100 0.000 0.955 209 D N 3.556 124.108 120.400 0.253 0.000 2.417 209 D HA 0.005 4.641 4.640 -0.007 0.000 0.250 209 D C -1.403 175.005 176.300 0.181 0.000 1.166 209 D CA -1.432 52.727 54.000 0.266 0.000 0.881 209 D CB 0.877 41.995 40.800 0.531 0.000 1.164 209 D HN 0.155 nan 8.370 nan 0.000 0.467 210 P HA -0.128 nan 4.420 nan 0.000 0.220 210 P C 1.312 178.602 177.300 -0.017 0.000 1.152 210 P CA 0.751 63.894 63.100 0.071 0.000 0.812 210 P CB -0.051 31.709 31.700 0.100 0.000 0.792 211 Y N 1.647 121.773 120.300 -0.291 0.000 2.163 211 Y HA -0.163 4.383 4.550 -0.006 0.000 0.288 211 Y C 2.609 178.419 175.900 -0.149 0.000 1.136 211 Y CA 1.942 59.810 58.100 -0.386 0.000 1.147 211 Y CB -0.556 37.319 38.460 -0.974 0.000 0.987 211 Y HN -0.086 nan 8.280 nan 0.000 0.509 212 E N -0.749 119.479 120.200 0.048 0.000 2.077 212 E HA -0.245 4.101 4.350 -0.007 0.000 0.193 212 E C 2.379 178.928 176.600 -0.086 0.000 0.989 212 E CA 1.349 57.707 56.400 -0.070 0.000 0.800 212 E CB -0.378 29.363 29.700 0.068 0.000 0.746 212 E HN 0.438 nan 8.360 nan 0.000 0.452 213 S N 0.018 115.706 115.700 -0.019 0.000 2.419 213 S HA -0.157 4.308 4.470 -0.007 0.000 0.233 213 S C 1.502 176.082 174.600 -0.034 0.000 1.016 213 S CA 1.296 59.495 58.200 -0.002 0.000 0.974 213 S CB -0.202 63.020 63.200 0.037 0.000 0.786 213 S HN 0.315 nan 8.310 nan 0.000 0.492 214 E N -0.303 119.841 120.200 -0.094 0.000 2.482 214 E HA 0.068 4.414 4.350 -0.007 0.000 0.196 214 E C 2.132 178.657 176.600 -0.124 0.000 1.047 214 E CA 0.343 56.681 56.400 -0.102 0.000 0.869 214 E CB 0.150 29.772 29.700 -0.130 0.000 0.836 214 E HN 0.446 nan 8.360 nan 0.000 0.520 215 R N -0.168 120.233 120.500 -0.165 0.000 2.257 215 R HA 0.116 4.452 4.340 -0.007 0.000 0.195 215 R C 0.325 176.588 176.300 -0.062 0.000 0.921 215 R CA 0.271 56.277 56.100 -0.156 0.000 1.069 215 R CB 1.193 31.317 30.300 -0.295 0.000 1.115 215 R HN -0.002 nan 8.270 nan 0.000 0.571 216 V N -2.062 117.831 119.914 -0.034 0.000 3.159 216 V HA 0.665 4.780 4.120 -0.007 0.000 0.308 216 V C -1.420 174.735 176.094 0.103 0.000 1.190 216 V CA -1.319 60.974 62.300 -0.011 0.000 1.037 216 V CB 1.743 33.499 31.823 -0.111 0.000 1.060 216 V HN 0.219 nan 8.190 nan 0.000 0.437 217 Y N -0.119 120.190 120.300 0.014 0.000 2.597 217 Y HA 0.906 5.451 4.550 -0.007 0.000 0.340 217 Y C -1.225 174.718 175.900 0.072 0.000 1.097 217 Y CA -1.510 56.601 58.100 0.018 0.000 1.037 217 Y CB 1.630 40.090 38.460 0.001 0.000 1.305 217 Y HN 0.533 nan 8.280 nan 0.000 0.463 218 V N 2.431 122.437 119.914 0.153 0.000 2.427 218 V HA 0.911 5.027 4.120 -0.007 0.000 0.286 218 V C 0.008 176.218 176.094 0.193 0.000 1.034 218 V CA 0.214 62.572 62.300 0.097 0.000 0.893 218 V CB 0.555 32.399 31.823 0.034 0.000 0.982 218 V HN 1.172 nan 8.190 nan 0.000 0.452 219 A N 3.766 126.699 122.820 0.189 0.000 2.557 219 A HA 0.800 5.115 4.320 -0.007 0.000 0.292 219 A C -1.031 176.647 177.584 0.156 0.000 1.139 219 A CA -0.750 51.356 52.037 0.114 0.000 0.665 219 A CB 1.087 20.072 19.000 -0.025 0.000 1.285 219 A HN 0.612 nan 8.150 nan 0.000 0.433 220 E N 1.199 121.446 120.200 0.079 0.000 2.376 220 E HA 0.412 4.758 4.350 -0.007 0.000 0.266 220 E C -0.173 176.548 176.600 0.201 0.000 1.009 220 E CA 0.528 56.992 56.400 0.108 0.000 0.902 220 E CB 0.557 30.291 29.700 0.056 0.000 0.972 220 E HN 0.517 nan 8.360 nan 0.000 0.439 221 S N 3.731 119.562 115.700 0.218 0.000 2.548 221 S HA 0.166 4.631 4.470 -0.007 0.000 0.277 221 S C 1.146 175.850 174.600 0.173 0.000 1.315 221 S CA -0.523 57.829 58.200 0.252 0.000 1.050 221 S CB 0.655 63.909 63.200 0.090 0.000 0.918 221 S HN 0.451 nan 8.310 nan 0.000 0.497 222 L N 1.399 122.739 121.223 0.196 0.000 2.269 222 L HA 0.216 4.551 4.340 -0.007 0.000 0.200 222 L C 0.756 177.674 176.870 0.080 0.000 1.069 222 L CA 0.470 55.380 54.840 0.117 0.000 0.804 222 L CB -0.120 42.010 42.059 0.118 0.000 0.987 222 L HN 0.575 nan 8.230 nan 0.000 0.468 223 I N 0.997 121.608 120.570 0.069 0.000 2.967 223 I HA 0.127 4.292 4.170 -0.007 0.000 0.284 223 I C 0.430 176.566 176.117 0.030 0.000 1.145 223 I CA 0.521 61.846 61.300 0.040 0.000 1.704 223 I CB -1.384 36.630 38.000 0.022 0.000 1.385 223 I HN 0.185 nan 8.210 nan 0.000 0.673 224 S N 0.783 116.508 115.700 0.042 0.000 2.718 224 S HA 0.223 4.689 4.470 -0.007 0.000 0.271 224 S C -0.462 174.169 174.600 0.051 0.000 0.999 224 S CA -0.490 57.736 58.200 0.044 0.000 0.899 224 S CB 0.670 63.886 63.200 0.027 0.000 1.148 224 S HN 0.083 nan 8.310 nan 0.000 0.463 225 S N 1.244 116.978 115.700 0.056 0.000 2.592 225 S HA 0.518 4.984 4.470 -0.007 0.000 0.243 225 S C 0.551 175.187 174.600 0.061 0.000 1.160 225 S CA 0.202 58.436 58.200 0.056 0.000 1.145 225 S CB 0.582 63.815 63.200 0.054 0.000 0.909 225 S HN 1.105 nan 8.310 nan 0.000 0.487 226 A N 0.765 123.620 122.820 0.059 0.000 2.387 226 A HA 0.678 4.993 4.320 -0.007 0.000 0.234 226 A C 1.465 179.081 177.584 0.053 0.000 1.253 226 A CA 0.420 52.495 52.037 0.064 0.000 0.894 226 A CB -0.401 18.638 19.000 0.064 0.000 0.963 226 A HN 0.849 nan 8.150 nan 0.000 0.508 227 G N 0.020 108.851 108.800 0.052 0.000 2.833 227 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.260 227 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.260 227 G C -0.042 174.892 174.900 0.057 0.000 1.412 227 G CA 0.069 45.200 45.100 0.052 0.000 0.986 227 G HN 0.533 nan 8.290 nan 0.000 0.556 228 E N 1.073 121.300 120.200 0.046 0.000 2.374 228 E HA 0.500 4.845 4.350 -0.007 0.000 0.260 228 E C 0.488 177.107 176.600 0.031 0.000 1.101 228 E CA 0.294 56.727 56.400 0.054 0.000 0.907 228 E CB 1.112 30.828 29.700 0.026 0.000 1.014 228 E HN 0.904 nan 8.360 nan 0.000 0.427 229 G N 0.605 109.449 108.800 0.073 0.000 2.672 229 G HA2 0.496 4.452 3.960 -0.007 0.000 0.292 229 G HA3 0.496 4.452 3.960 -0.007 0.000 0.292 229 G C -1.832 172.988 174.900 -0.133 0.000 1.375 229 G CA -0.711 44.338 45.100 -0.084 0.000 0.890 229 G HN 0.303 nan 8.290 nan 0.000 0.476 230 L N 0.309 121.301 121.223 -0.385 0.000 2.282 230 L HA 0.801 5.137 4.340 -0.007 0.000 0.288 230 L C -1.413 175.084 176.870 -0.622 0.000 1.033 230 L CA -0.722 53.901 54.840 -0.361 0.000 0.807 230 L CB 0.644 42.515 42.059 -0.314 0.000 1.209 230 L HN 0.329 nan 8.230 nan 0.000 0.423 231 F N 1.980 121.594 119.950 -0.560 0.000 2.532 231 F HA 0.533 5.055 4.527 -0.007 0.000 0.321 231 F C 0.442 175.936 175.800 -0.510 0.000 1.089 231 F CA -0.669 56.957 58.000 -0.624 0.000 0.926 231 F CB 2.011 40.397 39.000 -1.023 0.000 1.168 231 F HN 0.514 nan 8.300 nan 0.000 0.459 232 S N 1.392 117.038 115.700 -0.091 0.000 2.548 232 S HA 0.260 4.726 4.470 -0.007 0.000 0.277 232 S C 0.594 175.281 174.600 0.144 0.000 1.315 232 S CA -0.725 57.467 58.200 -0.014 0.000 1.050 232 S CB 1.326 64.515 63.200 -0.019 0.000 0.918 232 S HN 0.764 nan 8.310 nan 0.000 0.497 233 K N 0.976 121.468 120.400 0.155 0.000 2.262 233 K HA 0.182 4.498 4.320 -0.007 0.000 0.200 233 K C -0.049 176.604 176.600 0.088 0.000 1.049 233 K CA 0.529 56.936 56.287 0.200 0.000 0.979 233 K CB 0.143 32.724 32.500 0.135 0.000 0.773 233 K HN 0.574 nan 8.250 nan 0.000 0.474 234 V N 0.090 120.029 119.914 0.041 0.000 3.141 234 V HA 0.470 4.586 4.120 -0.007 0.000 0.312 234 V C -0.751 175.351 176.094 0.012 0.000 1.157 234 V CA -1.485 60.824 62.300 0.016 0.000 1.041 234 V CB 1.709 33.525 31.823 -0.011 0.000 1.071 234 V HN 0.046 nan 8.190 nan 0.000 0.441 235 A N 1.077 123.903 122.820 0.010 0.000 2.363 235 A HA 0.749 5.064 4.320 -0.007 0.000 0.270 235 A C -0.560 177.027 177.584 0.005 0.000 1.121 235 A CA -0.277 51.766 52.037 0.009 0.000 0.800 235 A CB 0.938 19.945 19.000 0.011 0.000 1.052 235 A HN 1.046 nan 8.150 nan 0.000 0.493 236 V N 1.897 121.813 119.914 0.003 0.000 3.087 236 V HA 0.740 4.856 4.120 -0.007 0.000 0.306 236 V C 0.660 176.761 176.094 0.012 0.000 1.187 236 V CA 0.197 62.501 62.300 0.008 0.000 0.999 236 V CB 2.305 34.130 31.823 0.002 0.000 1.049 236 V HN 1.362 nan 8.190 nan 0.000 0.431 237 G N 3.922 112.734 108.800 0.021 0.000 2.563 237 G HA2 0.597 4.553 3.960 -0.007 0.000 0.283 237 G HA3 0.597 4.553 3.960 -0.007 0.000 0.283 237 G C -2.806 172.109 174.900 0.025 0.000 1.309 237 G CA -1.291 43.822 45.100 0.022 0.000 1.022 237 G HN 0.597 nan 8.290 nan 0.000 0.501 238 P HA 0.088 nan 4.420 nan 0.000 0.271 238 P C 0.323 177.650 177.300 0.044 0.000 1.233 238 P CA -0.103 63.014 63.100 0.027 0.000 0.789 238 P CB 0.388 32.103 31.700 0.025 0.000 0.951 239 N N -1.789 116.942 118.700 0.051 0.000 2.782 239 N HA -0.130 4.606 4.740 -0.007 0.000 0.251 239 N C -1.034 174.536 175.510 0.100 0.000 1.101 239 N CA 0.973 54.068 53.050 0.076 0.000 0.764 239 N CB -1.641 36.892 38.487 0.076 0.000 1.122 239 N HN 0.349 nan 8.380 nan 0.000 0.561 240 T N 0.136 114.742 114.554 0.087 0.000 2.767 240 T HA 0.441 4.787 4.350 -0.007 0.000 0.284 240 T C 0.519 175.293 174.700 0.124 0.000 0.973 240 T CA -0.524 61.644 62.100 0.114 0.000 0.996 240 T CB 2.018 70.934 68.868 0.080 0.000 0.927 240 T HN -0.016 nan 8.240 nan 0.000 0.456 241 V N 5.529 125.566 119.914 0.205 0.000 2.521 241 V HA 0.090 4.206 4.120 -0.007 0.000 0.286 241 V C 0.800 176.981 176.094 0.145 0.000 1.034 241 V CA 0.133 62.545 62.300 0.187 0.000 1.045 241 V CB 0.668 32.656 31.823 0.274 0.000 0.974 241 V HN 0.883 nan 8.190 nan 0.000 0.480 242 M N 2.583 122.163 119.600 -0.033 0.000 2.638 242 M HA 0.256 4.732 4.480 -0.007 0.000 0.256 242 M C 0.638 176.782 176.300 -0.259 0.000 1.282 242 M CA 0.617 55.841 55.300 -0.127 0.000 1.155 242 M CB 0.631 33.159 32.600 -0.121 0.000 1.345 242 M HN 0.657 nan 8.290 nan 0.000 0.523 243 S N -0.764 114.718 115.700 -0.364 0.000 2.588 243 S HA 0.713 5.178 4.470 -0.007 0.000 0.269 243 S C -1.905 172.371 174.600 -0.540 0.000 1.157 243 S CA -0.620 57.320 58.200 -0.434 0.000 0.824 243 S CB 1.164 64.242 63.200 -0.202 0.000 1.126 243 S HN 0.098 nan 8.310 nan 0.000 0.464 244 F N 1.891 121.857 119.950 0.028 0.000 2.480 244 F HA 0.464 4.987 4.527 -0.007 0.000 0.329 244 F C -0.565 175.237 175.800 0.004 0.000 1.091 244 F CA -0.734 57.262 58.000 -0.007 0.000 0.972 244 F CB 1.413 40.386 39.000 -0.044 0.000 1.150 244 F HN 0.618 nan 8.300 nan 0.000 0.467 245 Y N 3.205 123.586 120.300 0.135 0.000 2.944 245 Y HA 0.278 4.823 4.550 -0.007 0.000 0.335 245 Y C -0.266 175.578 175.900 -0.093 0.000 1.075 245 Y CA -0.786 57.339 58.100 0.042 0.000 1.240 245 Y CB 0.049 38.530 38.460 0.034 0.000 1.167 245 Y HN 0.637 nan 8.280 nan 0.000 0.555 246 N N 2.336 120.964 118.700 -0.120 0.000 2.482 246 N HA 0.783 5.519 4.740 -0.007 0.000 0.279 246 N C -0.320 175.047 175.510 -0.240 0.000 1.182 246 N CA 0.317 53.183 53.050 -0.307 0.000 0.969 246 N CB 1.620 39.562 38.487 -0.909 0.000 1.201 246 N HN 0.709 nan 8.380 nan 0.000 0.523 247 G N -0.504 108.145 108.800 -0.251 0.000 2.342 247 G HA2 0.236 4.192 3.960 -0.007 0.000 0.297 247 G HA3 0.236 4.192 3.960 -0.007 0.000 0.297 247 G C -1.567 173.198 174.900 -0.225 0.000 1.313 247 G CA -0.641 44.279 45.100 -0.300 0.000 0.830 247 G HN 0.532 nan 8.290 nan 0.000 0.506 248 V N 0.203 119.995 119.914 -0.202 0.000 2.963 248 V HA 0.379 4.495 4.120 -0.007 0.000 0.306 248 V C 0.523 176.562 176.094 -0.091 0.000 1.077 248 V CA 0.133 62.354 62.300 -0.132 0.000 1.124 248 V CB 1.057 32.828 31.823 -0.086 0.000 0.987 248 V HN 0.618 nan 8.190 nan 0.000 0.487 249 R N 5.307 125.763 120.500 -0.073 0.000 2.246 249 R HA 0.603 4.939 4.340 -0.007 0.000 0.332 249 R C -0.268 175.999 176.300 -0.054 0.000 0.974 249 R CA -0.192 55.871 56.100 -0.062 0.000 0.837 249 R CB 0.892 31.162 30.300 -0.049 0.000 1.145 249 R HN 0.719 nan 8.270 nan 0.000 0.467 250 I N -2.590 117.939 120.570 -0.068 0.000 3.445 250 I HA 0.621 4.787 4.170 -0.007 0.000 0.303 250 I C -0.325 175.743 176.117 -0.083 0.000 1.129 250 I CA -0.993 60.271 61.300 -0.060 0.000 0.989 250 I CB 2.287 40.255 38.000 -0.052 0.000 1.314 250 I HN 0.137 nan 8.210 nan 0.000 0.488 251 T N 0.096 114.615 114.554 -0.058 0.000 2.929 251 T HA 0.363 4.708 4.350 -0.007 0.000 0.284 251 T C 0.913 175.586 174.700 -0.045 0.000 1.014 251 T CA -0.199 61.877 62.100 -0.039 0.000 1.051 251 T CB 0.755 69.631 68.868 0.013 0.000 1.028 251 T HN 0.523 nan 8.240 nan 0.000 0.485 252 H N 1.277 120.364 119.070 0.028 0.000 2.387 252 H HA -0.089 4.462 4.556 -0.007 0.000 0.299 252 H C 2.101 177.453 175.328 0.041 0.000 1.090 252 H CA 1.540 57.614 56.048 0.044 0.000 1.332 252 H CB 0.313 30.109 29.762 0.057 0.000 1.386 252 H HN 0.635 nan 8.280 nan 0.000 0.516 253 Q N 0.929 120.822 119.800 0.155 0.000 2.124 253 Q HA -0.147 4.189 4.340 -0.007 0.000 0.202 253 Q C 1.860 177.897 176.000 0.062 0.000 0.977 253 Q CA 1.209 57.069 55.803 0.094 0.000 0.850 253 Q CB 0.212 28.991 28.738 0.068 0.000 0.901 253 Q HN 0.552 nan 8.270 nan 0.000 0.429 254 E N -0.404 119.821 120.200 0.042 0.000 2.051 254 E HA -0.195 4.151 4.350 -0.007 0.000 0.192 254 E C 2.107 178.719 176.600 0.021 0.000 0.991 254 E CA 1.753 58.164 56.400 0.020 0.000 0.799 254 E CB -0.113 29.587 29.700 0.001 0.000 0.748 254 E HN 0.439 nan 8.360 nan 0.000 0.449 255 V N -0.075 119.853 119.914 0.024 0.000 2.427 255 V HA -0.179 3.937 4.120 -0.007 0.000 0.248 255 V C 1.372 177.496 176.094 0.049 0.000 1.051 255 V CA 1.975 64.291 62.300 0.026 0.000 1.048 255 V CB -0.346 31.486 31.823 0.014 0.000 0.666 255 V HN 0.003 nan 8.190 nan 0.000 0.456 256 D N 1.490 121.933 120.400 0.073 0.000 2.224 256 D HA -0.057 4.579 4.640 -0.007 0.000 0.205 256 D C 2.383 178.718 176.300 0.057 0.000 0.965 256 D CA 1.800 55.844 54.000 0.073 0.000 0.852 256 D CB -0.084 40.774 40.800 0.097 0.000 0.947 256 D HN 0.751 nan 8.370 nan 0.000 0.494 257 S N -0.237 115.492 115.700 0.048 0.000 2.524 257 S HA 0.026 4.492 4.470 -0.007 0.000 0.216 257 S C 0.950 175.566 174.600 0.026 0.000 0.987 257 S CA -0.559 57.663 58.200 0.037 0.000 0.909 257 S CB 0.237 63.455 63.200 0.031 0.000 0.781 257 S HN 0.225 nan 8.310 nan 0.000 0.521 258 R N 0.987 121.499 120.500 0.020 0.000 2.596 258 R HA 0.449 4.785 4.340 -0.007 0.000 0.267 258 R C -0.919 175.376 176.300 -0.008 0.000 1.026 258 R CA -0.629 55.469 56.100 -0.003 0.000 1.087 258 R CB 0.026 30.316 30.300 -0.017 0.000 1.132 258 R HN 0.022 nan 8.270 nan 0.000 0.531 259 D N 1.982 122.341 120.400 -0.068 0.000 2.586 259 D HA -0.154 4.482 4.640 -0.007 0.000 0.234 259 D C 1.060 177.251 176.300 -0.181 0.000 1.132 259 D CA -0.068 53.826 54.000 -0.177 0.000 0.860 259 D CB 0.444 41.079 40.800 -0.275 0.000 1.159 259 D HN 0.677 nan 8.370 nan 0.000 0.490 260 W N 3.385 124.663 121.300 -0.037 0.000 2.421 260 W HA -0.104 4.551 4.660 -0.007 0.000 0.270 260 W C 1.184 177.674 176.519 -0.047 0.000 1.233 260 W CA 0.488 57.802 57.345 -0.052 0.000 1.226 260 W CB -1.177 28.241 29.460 -0.070 0.000 1.121 260 W HN 0.471 nan 8.180 nan 0.000 0.579 261 A N 1.505 123.873 122.820 -0.754 0.000 2.172 261 A HA -0.003 4.312 4.320 -0.007 0.000 0.216 261 A C 2.073 179.527 177.584 -0.217 0.000 1.154 261 A CA 0.988 52.661 52.037 -0.606 0.000 0.701 261 A CB -0.793 17.673 19.000 -0.890 0.000 0.789 261 A HN 0.388 nan 8.150 nan 0.000 0.465 262 L N -0.635 120.492 121.223 -0.160 0.000 2.592 262 L HA 0.093 4.429 4.340 -0.007 0.000 0.227 262 L C 0.592 177.457 176.870 -0.008 0.000 1.127 262 L CA -0.033 54.761 54.840 -0.076 0.000 0.884 262 L CB -0.061 41.950 42.059 -0.080 0.000 1.065 262 L HN 0.215 nan 8.230 nan 0.000 0.457 263 N N 0.073 118.794 118.700 0.034 0.000 2.273 263 N HA 0.100 4.836 4.740 -0.007 0.000 0.231 263 N C 1.612 177.186 175.510 0.107 0.000 1.134 263 N CA 0.302 53.391 53.050 0.066 0.000 0.856 263 N CB 0.787 39.314 38.487 0.068 0.000 1.068 263 N HN 0.141 nan 8.380 nan 0.000 0.510 264 G N 0.882 109.756 108.800 0.123 0.000 2.432 264 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.219 264 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.219 264 G C 0.992 176.054 174.900 0.269 0.000 1.135 264 G CA 0.583 45.804 45.100 0.202 0.000 0.767 264 G HN 0.231 nan 8.290 nan 0.000 0.550 265 N N 0.468 119.286 118.700 0.197 0.000 2.535 265 N HA 0.177 4.912 4.740 -0.007 0.000 0.294 265 N C -0.579 175.077 175.510 0.243 0.000 1.408 265 N CA 0.012 53.208 53.050 0.245 0.000 0.927 265 N CB 0.945 39.528 38.487 0.160 0.000 1.276 265 N HN -0.014 nan 8.380 nan 0.000 0.505 266 T N 0.779 115.444 114.554 0.186 0.000 2.907 266 T HA 0.502 4.848 4.350 -0.007 0.000 0.284 266 T C -0.303 174.400 174.700 0.005 0.000 1.004 266 T CA -0.241 61.908 62.100 0.083 0.000 1.063 266 T CB 1.560 70.455 68.868 0.046 0.000 0.992 266 T HN 0.027 nan 8.240 nan 0.000 0.483 267 L N 3.015 124.148 121.223 -0.150 0.000 2.516 267 L HA 0.407 4.743 4.340 -0.007 0.000 0.267 267 L C -0.044 176.678 176.870 -0.248 0.000 0.957 267 L CA -0.740 53.893 54.840 -0.345 0.000 0.860 267 L CB 1.953 43.434 42.059 -0.962 0.000 1.265 267 L HN 0.817 nan 8.230 nan 0.000 0.403 268 S N 3.341 118.972 115.700 -0.116 0.000 2.533 268 S HA 0.141 4.607 4.470 -0.007 0.000 0.282 268 S C 0.482 175.041 174.600 -0.069 0.000 1.304 268 S CA -0.544 57.630 58.200 -0.043 0.000 1.063 268 S CB 1.687 65.023 63.200 0.227 0.000 0.881 268 S HN 0.661 nan 8.310 nan 0.000 0.493 269 L N 1.872 123.060 121.223 -0.059 0.000 2.286 269 L HA 0.340 4.676 4.340 -0.007 0.000 0.203 269 L C 0.070 176.959 176.870 0.032 0.000 1.068 269 L CA 1.513 56.333 54.840 -0.033 0.000 0.811 269 L CB -0.295 41.742 42.059 -0.037 0.000 0.989 269 L HN 1.001 nan 8.230 nan 0.000 0.467 270 D N -3.120 117.325 120.400 0.076 0.000 3.057 270 D HA 0.061 4.697 4.640 -0.007 0.000 0.328 270 D C 0.538 176.954 176.300 0.193 0.000 1.317 270 D CA -0.246 53.814 54.000 0.101 0.000 0.973 270 D CB 0.048 40.889 40.800 0.069 0.000 1.424 270 D HN -0.029 nan 8.370 nan 0.000 0.569 271 E N -0.707 119.564 120.200 0.118 0.000 2.268 271 E HA -0.125 4.220 4.350 -0.007 0.000 0.195 271 E C 0.834 177.539 176.600 0.174 0.000 0.995 271 E CA 1.098 57.542 56.400 0.074 0.000 0.836 271 E CB 0.168 29.873 29.700 0.010 0.000 0.763 271 E HN 0.467 nan 8.360 nan 0.000 0.491 272 E N -0.553 119.751 120.200 0.175 0.000 2.460 272 E HA 0.040 4.386 4.350 -0.007 0.000 0.200 272 E C 0.366 177.039 176.600 0.122 0.000 1.011 272 E CA 0.328 56.822 56.400 0.156 0.000 0.912 272 E CB 1.105 30.852 29.700 0.079 0.000 0.953 272 E HN 0.003 nan 8.360 nan 0.000 0.494 273 T N -0.641 113.948 114.554 0.058 0.000 2.894 273 T HA 0.452 4.797 4.350 -0.007 0.000 0.309 273 T C -1.409 173.138 174.700 -0.255 0.000 1.208 273 T CA -0.724 61.316 62.100 -0.101 0.000 1.016 273 T CB 1.945 70.786 68.868 -0.044 0.000 1.192 273 T HN -0.166 nan 8.240 nan 0.000 0.491 274 V N 4.225 123.963 119.914 -0.294 0.000 2.555 274 V HA 0.566 4.681 4.120 -0.007 0.000 0.302 274 V C -0.403 175.599 176.094 -0.153 0.000 1.038 274 V CA -1.033 61.102 62.300 -0.274 0.000 0.887 274 V CB 1.724 33.361 31.823 -0.311 0.000 0.991 274 V HN 0.798 nan 8.190 nan 0.000 0.434 275 I N 3.716 124.204 120.570 -0.136 0.000 2.365 275 I HA 0.493 4.659 4.170 -0.007 0.000 0.291 275 I C -0.243 175.861 176.117 -0.023 0.000 1.004 275 I CA 0.047 61.299 61.300 -0.079 0.000 1.311 275 I CB 1.335 39.291 38.000 -0.074 0.000 1.401 275 I HN 0.685 nan 8.210 nan 0.000 0.491 276 D N 4.908 125.297 120.400 -0.018 0.000 2.601 276 D HA 0.471 5.106 4.640 -0.007 0.000 0.230 276 D C -1.185 175.079 176.300 -0.061 0.000 1.106 276 D CA -0.342 53.661 54.000 0.005 0.000 0.873 276 D CB 2.519 43.309 40.800 -0.017 0.000 1.515 276 D HN 0.103 nan 8.370 nan 0.000 0.468 277 V N 4.329 124.200 119.914 -0.073 0.000 2.260 277 V HA 0.349 4.464 4.120 -0.007 0.000 0.263 277 V C -2.103 173.948 176.094 -0.071 0.000 1.036 277 V CA -1.244 60.935 62.300 -0.202 0.000 0.874 277 V CB 0.710 32.241 31.823 -0.486 0.000 1.116 277 V HN 0.453 nan 8.190 nan 0.000 0.454 278 P HA 0.128 nan 4.420 nan 0.000 0.272 278 P C 0.953 178.227 177.300 -0.043 0.000 1.240 278 P CA -0.156 62.936 63.100 -0.014 0.000 0.791 278 P CB 1.026 32.719 31.700 -0.011 0.000 0.978 279 E N 0.790 120.956 120.200 -0.058 0.000 2.449 279 E HA -0.187 4.159 4.350 -0.007 0.000 0.206 279 E C -1.019 175.548 176.600 -0.055 0.000 1.064 279 E CA 1.573 57.949 56.400 -0.040 0.000 0.875 279 E CB -1.411 28.273 29.700 -0.026 0.000 0.796 279 E HN 0.398 nan 8.360 nan 0.000 0.550 280 P HA -0.025 nan 4.420 nan 0.000 0.218 280 P C 1.066 178.344 177.300 -0.037 0.000 1.151 280 P CA 0.741 63.709 63.100 -0.220 0.000 0.850 280 P CB -0.301 31.080 31.700 -0.532 0.000 0.801 281 Y N 1.488 121.814 120.300 0.044 0.000 2.497 281 Y HA -0.121 4.425 4.550 -0.007 0.000 0.292 281 Y C 2.116 178.033 175.900 0.028 0.000 1.137 281 Y CA 0.488 58.595 58.100 0.012 0.000 1.285 281 Y CB -1.084 37.237 38.460 -0.231 0.000 0.991 281 Y HN 0.088 nan 8.280 nan 0.000 0.556 282 N N -0.459 118.304 118.700 0.105 0.000 2.520 282 N HA -0.151 4.585 4.740 -0.007 0.000 0.185 282 N C -0.226 175.283 175.510 -0.002 0.000 1.068 282 N CA 0.803 53.875 53.050 0.036 0.000 0.911 282 N CB -0.692 37.757 38.487 -0.064 0.000 0.961 282 N HN 0.355 nan 8.380 nan 0.000 0.446 283 H N 0.466 119.623 119.070 0.145 0.000 2.562 283 H HA 0.175 4.726 4.556 -0.007 0.000 0.314 283 H C 0.873 176.306 175.328 0.174 0.000 1.079 283 H CA -0.490 55.636 56.048 0.129 0.000 1.349 283 H CB 2.614 32.422 29.762 0.077 0.000 1.432 283 H HN -0.171 nan 8.280 nan 0.000 0.479 284 V N 3.462 123.519 119.914 0.238 0.000 2.469 284 V HA -0.270 3.845 4.120 -0.007 0.000 0.251 284 V C 2.236 178.426 176.094 0.159 0.000 1.064 284 V CA 2.428 64.838 62.300 0.184 0.000 1.066 284 V CB -0.380 31.512 31.823 0.116 0.000 0.667 284 V HN 0.800 nan 8.190 nan 0.000 0.461 285 S N -0.982 114.816 115.700 0.163 0.000 2.481 285 S HA -0.083 4.383 4.470 -0.007 0.000 0.231 285 S C 1.687 176.370 174.600 0.138 0.000 0.996 285 S CA 0.617 58.889 58.200 0.119 0.000 0.942 285 S CB -0.125 63.127 63.200 0.088 0.000 0.768 285 S HN 0.537 nan 8.310 nan 0.000 0.520 286 K N -0.428 120.096 120.400 0.208 0.000 2.370 286 K HA 0.298 4.614 4.320 -0.007 0.000 0.194 286 K C -0.679 176.151 176.600 0.383 0.000 1.070 286 K CA 0.219 56.659 56.287 0.255 0.000 0.998 286 K CB 0.296 32.940 32.500 0.240 0.000 0.911 286 K HN 0.568 nan 8.250 nan 0.000 0.533 287 Y N 0.359 120.774 120.300 0.191 0.000 2.358 287 Y HA 0.174 4.720 4.550 -0.008 0.000 0.324 287 Y C -0.458 175.515 175.900 0.122 0.000 1.123 287 Y CA -1.510 56.670 58.100 0.133 0.000 1.067 287 Y CB 1.051 39.572 38.460 0.102 0.000 1.230 287 Y HN 0.134 nan 8.280 nan 0.000 0.429 288 C N 2.631 121.598 119.300 -0.555 0.000 3.692 288 C HA 0.679 5.135 4.460 -0.007 0.000 0.277 288 C C 1.644 176.359 174.990 -0.459 0.000 2.095 288 C CA 0.282 59.056 59.018 -0.406 0.000 1.666 288 C CB -0.506 27.169 27.740 -0.109 0.000 3.354 288 C HN 0.952 nan 8.230 nan 0.000 0.474 289 A N 2.026 124.362 122.820 -0.806 0.000 1.972 289 A HA 0.304 4.619 4.320 -0.007 0.000 0.219 289 A C 1.249 178.789 177.584 -0.074 0.000 1.169 289 A CA 1.931 53.817 52.037 -0.251 0.000 0.635 289 A CB -0.443 18.548 19.000 -0.014 0.000 0.810 289 A HN 1.354 nan 8.150 nan 0.000 0.446 290 S N -2.990 112.528 115.700 -0.303 0.000 2.618 290 S HA 0.709 5.175 4.470 -0.007 0.000 0.277 290 S C -0.339 174.280 174.600 0.032 0.000 1.138 290 S CA -0.617 57.558 58.200 -0.042 0.000 0.844 290 S CB 1.333 64.433 63.200 -0.167 0.000 1.127 290 S HN 0.206 nan 8.310 nan 0.000 0.474 291 L N 0.652 121.877 121.223 0.003 0.000 3.259 291 L HA 0.379 4.715 4.340 -0.007 0.000 0.292 291 L C 2.111 178.802 176.870 -0.297 0.000 1.219 291 L CA -0.005 54.741 54.840 -0.157 0.000 1.035 291 L CB 0.005 41.977 42.059 -0.146 0.000 1.424 291 L HN 0.944 nan 8.230 nan 0.000 0.603 292 G N 0.861 109.576 108.800 -0.142 0.000 2.475 292 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.220 292 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.220 292 G C 1.370 176.109 174.900 -0.268 0.000 1.125 292 G CA 1.226 46.253 45.100 -0.121 0.000 0.755 292 G HN 0.619 nan 8.290 nan 0.000 0.565 293 H N 0.090 118.765 119.070 -0.657 0.000 2.545 293 H HA 0.141 4.692 4.556 -0.007 0.000 0.282 293 H C 1.503 176.735 175.328 -0.160 0.000 1.020 293 H CA 1.092 56.803 56.048 -0.562 0.000 1.243 293 H CB -0.034 29.384 29.762 -0.573 0.000 1.377 293 H HN 0.201 nan 8.280 nan 0.000 0.581 294 K N 1.172 121.239 120.400 -0.554 0.000 2.365 294 K HA 0.240 4.556 4.320 -0.007 0.000 0.197 294 K C 0.902 177.360 176.600 -0.237 0.000 1.042 294 K CA 0.497 56.567 56.287 -0.361 0.000 0.987 294 K CB 0.142 32.409 32.500 -0.389 0.000 0.779 294 K HN 0.318 nan 8.250 nan 0.000 0.484 295 A N 2.897 125.578 122.820 -0.231 0.000 2.491 295 A HA 0.090 4.406 4.320 -0.007 0.000 0.261 295 A C 0.192 177.605 177.584 -0.285 0.000 1.101 295 A CA -0.268 51.608 52.037 -0.267 0.000 0.772 295 A CB -0.120 18.726 19.000 -0.258 0.000 1.043 295 A HN 0.156 nan 8.150 nan 0.000 0.501 296 N N 1.043 119.566 118.700 -0.295 0.000 2.381 296 N HA 0.237 4.973 4.740 -0.007 0.000 0.254 296 N C -0.407 174.837 175.510 -0.443 0.000 1.264 296 N CA 0.206 53.103 53.050 -0.255 0.000 0.942 296 N CB 0.277 38.658 38.487 -0.177 0.000 1.190 296 N HN 0.721 nan 8.380 nan 0.000 0.495 297 H N -1.062 117.754 119.070 -0.423 0.000 2.483 297 H HA 0.544 5.096 4.556 -0.007 0.000 0.338 297 H C -0.006 174.740 175.328 -0.970 0.000 1.152 297 H CA -0.265 55.351 56.048 -0.720 0.000 1.264 297 H CB 1.263 30.538 29.762 -0.811 0.000 1.510 297 H HN 0.463 nan 8.280 nan 0.000 0.530 298 S N 1.176 116.264 115.700 -1.021 0.000 2.587 298 S HA 0.212 4.678 4.470 -0.007 0.000 0.269 298 S C -0.625 173.776 174.600 -0.332 0.000 1.154 298 S CA -0.671 57.175 58.200 -0.590 0.000 0.824 298 S CB 0.379 63.433 63.200 -0.244 0.000 1.118 298 S HN 0.373 nan 8.310 nan 0.000 0.462 299 F N 1.992 122.035 119.950 0.155 0.000 2.710 299 F HA 0.208 4.731 4.527 -0.007 0.000 0.298 299 F C 1.775 177.614 175.800 0.065 0.000 1.137 299 F CA 1.115 59.227 58.000 0.186 0.000 1.444 299 F CB 0.398 39.521 39.000 0.206 0.000 1.111 299 F HN 0.716 nan 8.300 nan 0.000 0.580 300 T N -0.591 114.066 114.554 0.172 0.000 3.466 300 T HA 0.369 4.714 4.350 -0.007 0.000 0.297 300 T C -2.609 172.085 174.700 -0.009 0.000 1.640 300 T CA -1.870 60.279 62.100 0.080 0.000 1.631 300 T CB 0.512 69.425 68.868 0.075 0.000 0.928 300 T HN -0.205 nan 8.240 nan 0.000 0.688 301 P HA 0.327 nan 4.420 nan 0.000 0.276 301 P C -0.123 177.117 177.300 -0.100 0.000 1.244 301 P CA -0.480 62.544 63.100 -0.126 0.000 0.801 301 P CB 0.892 32.492 31.700 -0.167 0.000 1.006 302 N N -0.886 117.737 118.700 -0.129 0.000 2.187 302 N HA 0.142 4.878 4.740 -0.007 0.000 0.212 302 N C -0.476 174.968 175.510 -0.110 0.000 1.152 302 N CA -0.218 52.773 53.050 -0.099 0.000 0.872 302 N CB -0.491 37.941 38.487 -0.092 0.000 1.025 302 N HN 0.181 nan 8.380 nan 0.000 0.514 303 C N -0.111 119.097 119.300 -0.153 0.000 3.236 303 C HA 0.676 5.132 4.460 -0.007 0.000 0.312 303 C C -0.776 174.098 174.990 -0.194 0.000 1.374 303 C CA -1.113 57.807 59.018 -0.162 0.000 1.455 303 C CB 1.475 29.089 27.740 -0.209 0.000 1.834 303 C HN 0.421 nan 8.230 nan 0.000 0.460 304 I N 0.446 120.921 120.570 -0.158 0.000 2.722 304 I HA 0.461 4.627 4.170 -0.007 0.000 0.295 304 I C -1.224 174.837 176.117 -0.093 0.000 1.161 304 I CA -0.506 60.704 61.300 -0.150 0.000 1.032 304 I CB 1.477 39.460 38.000 -0.029 0.000 1.244 304 I HN 0.737 nan 8.210 nan 0.000 0.421 305 Y N 4.647 124.957 120.300 0.016 0.000 2.397 305 Y HA 0.298 4.844 4.550 -0.007 0.000 0.335 305 Y C 0.002 175.946 175.900 0.073 0.000 1.213 305 Y CA 0.204 58.327 58.100 0.039 0.000 1.391 305 Y CB 0.646 39.113 38.460 0.010 0.000 1.293 305 Y HN 0.494 nan 8.280 nan 0.000 0.557 306 D N 1.214 121.792 120.400 0.297 0.000 2.655 306 D HA 0.264 4.900 4.640 -0.007 0.000 0.229 306 D C -1.065 175.393 176.300 0.264 0.000 1.229 306 D CA -0.716 53.428 54.000 0.242 0.000 0.807 306 D CB 1.216 42.155 40.800 0.231 0.000 1.514 306 D HN 0.204 nan 8.370 nan 0.000 0.444 307 M N 1.866 121.597 119.600 0.219 0.000 2.249 307 M HA 0.236 4.712 4.480 -0.007 0.000 0.340 307 M C -0.414 176.079 176.300 0.323 0.000 1.166 307 M CA 0.289 55.718 55.300 0.215 0.000 1.115 307 M CB -0.468 32.218 32.600 0.143 0.000 1.606 307 M HN 0.414 nan 8.290 nan 0.000 0.448 308 F N 1.471 121.514 119.950 0.154 0.000 2.581 308 F HA 0.501 5.025 4.527 -0.005 0.000 0.311 308 F C -0.966 174.876 175.800 0.070 0.000 1.113 308 F CA -0.878 57.225 58.000 0.171 0.000 0.935 308 F CB 1.413 40.600 39.000 0.313 0.000 1.232 308 F HN 0.202 nan 8.300 nan 0.000 0.445 309 V N 5.829 125.474 119.914 -0.448 0.000 2.334 309 V HA 0.239 4.354 4.120 -0.007 0.000 0.267 309 V C -0.254 175.587 176.094 -0.422 0.000 1.040 309 V CA -0.458 61.594 62.300 -0.412 0.000 0.866 309 V CB 0.454 31.830 31.823 -0.745 0.000 1.019 309 V HN 0.642 nan 8.190 nan 0.000 0.468 310 H N 8.227 127.197 119.070 -0.167 0.000 2.459 310 H HA 0.358 4.910 4.556 -0.007 0.000 0.332 310 H C -1.753 173.339 175.328 -0.394 0.000 1.094 310 H CA -1.970 53.930 56.048 -0.246 0.000 1.224 310 H CB 2.940 32.649 29.762 -0.088 0.000 1.449 310 H HN 0.325 nan 8.280 nan 0.000 0.484 311 P HA -0.092 nan 4.420 nan 0.000 0.223 311 P C 1.244 178.455 177.300 -0.149 0.000 1.151 311 P CA 0.934 63.744 63.100 -0.483 0.000 0.787 311 P CB 0.742 31.987 31.700 -0.759 0.000 0.788 312 R N -0.880 119.531 120.500 -0.149 0.000 2.121 312 R HA 0.141 4.476 4.340 -0.007 0.000 0.206 312 R C 2.131 178.222 176.300 -0.348 0.000 1.094 312 R CA 0.372 56.300 56.100 -0.287 0.000 1.055 312 R CB -0.429 29.544 30.300 -0.545 0.000 0.964 312 R HN 0.037 nan 8.270 nan 0.000 0.473 313 F N 1.008 120.937 119.950 -0.035 0.000 2.512 313 F HA 0.264 4.787 4.527 -0.007 0.000 0.296 313 F C 1.513 177.249 175.800 -0.106 0.000 1.110 313 F CA 0.427 58.299 58.000 -0.214 0.000 1.446 313 F CB 0.345 39.117 39.000 -0.380 0.000 1.092 313 F HN 0.435 nan 8.300 nan 0.000 0.554 314 G N 0.402 109.327 108.800 0.209 0.000 2.568 314 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.222 314 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.222 314 G C -2.886 172.111 174.900 0.161 0.000 1.321 314 G CA -1.121 44.133 45.100 0.256 0.000 0.893 314 G HN -0.038 nan 8.290 nan 0.000 0.569 315 P HA 0.503 nan 4.420 nan 0.000 0.276 315 P C 0.249 177.611 177.300 0.104 0.000 1.264 315 P CA 0.408 63.560 63.100 0.088 0.000 0.769 315 P CB 0.077 31.812 31.700 0.060 0.000 0.840 316 I N -0.590 120.072 120.570 0.154 0.000 3.600 316 I HA 0.647 4.813 4.170 -0.007 0.000 0.302 316 I C -0.682 175.550 176.117 0.191 0.000 1.175 316 I CA -1.502 59.882 61.300 0.139 0.000 1.059 316 I CB 1.706 39.787 38.000 0.135 0.000 1.359 316 I HN -0.068 nan 8.210 nan 0.000 0.468 317 K N 0.084 120.593 120.400 0.182 0.000 2.306 317 K HA 0.764 5.079 4.320 -0.007 0.000 0.236 317 K C -1.235 175.573 176.600 0.347 0.000 1.013 317 K CA -0.644 55.776 56.287 0.223 0.000 0.857 317 K CB 2.199 34.722 32.500 0.037 0.000 1.214 317 K HN 0.888 nan 8.250 nan 0.000 0.449 318 C N -1.014 118.506 119.300 0.368 0.000 3.108 318 C HA 0.674 5.130 4.460 -0.007 0.000 0.321 318 C C -0.636 174.511 174.990 0.261 0.000 1.357 318 C CA -1.125 58.074 59.018 0.302 0.000 1.562 318 C CB 0.388 28.266 27.740 0.230 0.000 2.003 318 C HN 0.603 nan 8.230 nan 0.000 0.460 319 I N 2.039 122.680 120.570 0.117 0.000 2.354 319 I HA 0.544 4.710 4.170 -0.007 0.000 0.292 319 I C 0.132 176.259 176.117 0.016 0.000 0.989 319 I CA 0.071 61.404 61.300 0.055 0.000 1.188 319 I CB 1.246 39.228 38.000 -0.029 0.000 1.342 319 I HN 0.851 nan 8.210 nan 0.000 0.457 320 R N 4.081 124.597 120.500 0.027 0.000 2.621 320 R HA 0.465 4.801 4.340 -0.007 0.000 0.292 320 R C -0.339 175.961 176.300 -0.001 0.000 0.969 320 R CA -0.429 55.699 56.100 0.046 0.000 0.887 320 R CB 1.868 32.232 30.300 0.106 0.000 1.180 320 R HN 0.803 nan 8.270 nan 0.000 0.450 321 T N 1.337 115.892 114.554 0.001 0.000 2.926 321 T HA 0.145 4.490 4.350 -0.007 0.000 0.307 321 T C 1.307 176.004 174.700 -0.006 0.000 1.059 321 T CA -0.516 61.572 62.100 -0.020 0.000 1.122 321 T CB 0.777 69.637 68.868 -0.013 0.000 0.972 321 T HN 0.575 nan 8.240 nan 0.000 0.545 322 L N 0.467 121.677 121.223 -0.022 0.000 2.357 322 L HA 0.287 4.623 4.340 -0.007 0.000 0.211 322 L C 1.282 178.152 176.870 -0.001 0.000 1.075 322 L CA 0.462 55.297 54.840 -0.008 0.000 0.830 322 L CB 0.026 42.073 42.059 -0.020 0.000 0.996 322 L HN 0.612 nan 8.230 nan 0.000 0.467 323 R N -1.338 119.157 120.500 -0.008 0.000 2.947 323 R HA 0.625 4.961 4.340 -0.007 0.000 0.253 323 R C -0.627 175.671 176.300 -0.003 0.000 1.208 323 R CA -0.513 55.586 56.100 -0.002 0.000 1.012 323 R CB 0.611 30.908 30.300 -0.006 0.000 1.267 323 R HN -0.093 nan 8.270 nan 0.000 0.473 324 A N 0.706 123.527 122.820 0.001 0.000 2.511 324 A HA 0.427 4.743 4.320 -0.007 0.000 0.242 324 A C -0.403 177.177 177.584 -0.007 0.000 1.069 324 A CA 0.000 52.038 52.037 0.002 0.000 0.763 324 A CB 0.180 19.183 19.000 0.005 0.000 1.001 324 A HN 0.281 nan 8.150 nan 0.000 0.498 325 V N 2.811 122.720 119.914 -0.009 0.000 2.604 325 V HA 0.335 4.451 4.120 -0.007 0.000 0.305 325 V C 0.330 176.422 176.094 -0.003 0.000 1.043 325 V CA -0.705 61.585 62.300 -0.016 0.000 0.888 325 V CB 1.697 33.499 31.823 -0.035 0.000 0.995 325 V HN 1.071 nan 8.190 nan 0.000 0.429 326 E N 2.433 122.636 120.200 0.004 0.000 2.314 326 E HA 0.621 4.966 4.350 -0.007 0.000 0.262 326 E C 0.062 176.683 176.600 0.034 0.000 1.093 326 E CA -0.453 55.958 56.400 0.018 0.000 0.908 326 E CB 1.650 31.363 29.700 0.022 0.000 1.091 326 E HN 0.860 nan 8.360 nan 0.000 0.425 327 A N 2.519 125.365 122.820 0.043 0.000 2.498 327 A HA 0.038 4.354 4.320 -0.007 0.000 0.239 327 A C 0.157 177.806 177.584 0.108 0.000 1.068 327 A CA 0.508 52.587 52.037 0.070 0.000 0.766 327 A CB 0.037 19.069 19.000 0.053 0.000 1.003 327 A HN 0.887 nan 8.150 nan 0.000 0.497 328 D N -0.654 119.856 120.400 0.184 0.000 3.059 328 D HA -0.155 4.480 4.640 -0.007 0.000 0.220 328 D C 0.231 176.707 176.300 0.294 0.000 1.169 328 D CA 1.798 55.957 54.000 0.265 0.000 0.902 328 D CB -1.013 39.893 40.800 0.176 0.000 1.116 328 D HN 0.915 nan 8.370 nan 0.000 0.417 329 E N 0.869 121.172 120.200 0.171 0.000 2.283 329 E HA 0.233 4.578 4.350 -0.007 0.000 0.278 329 E C -0.013 176.558 176.600 -0.048 0.000 1.027 329 E CA -0.465 55.988 56.400 0.089 0.000 0.843 329 E CB 0.986 30.694 29.700 0.014 0.000 1.062 329 E HN 0.136 nan 8.360 nan 0.000 0.401 330 E N 4.165 124.222 120.200 -0.239 0.000 2.360 330 E HA 0.117 4.463 4.350 -0.007 0.000 0.269 330 E C -0.835 175.490 176.600 -0.459 0.000 1.022 330 E CA -0.338 55.612 56.400 -0.750 0.000 0.887 330 E CB 0.639 29.815 29.700 -0.874 0.000 0.990 330 E HN 0.466 nan 8.360 nan 0.000 0.426 331 L N 4.355 125.283 121.223 -0.491 0.000 2.275 331 L HA 0.373 4.709 4.340 -0.007 0.000 0.288 331 L C 0.139 176.794 176.870 -0.360 0.000 1.046 331 L CA -0.522 54.111 54.840 -0.344 0.000 0.805 331 L CB 1.367 43.249 42.059 -0.296 0.000 1.193 331 L HN 0.630 nan 8.230 nan 0.000 0.426 332 T N 0.162 114.523 114.554 -0.321 0.000 2.906 332 T HA 0.772 5.117 4.350 -0.007 0.000 0.295 332 T C -0.524 173.936 174.700 -0.401 0.000 1.061 332 T CA -0.734 61.147 62.100 -0.366 0.000 1.000 332 T CB 2.219 70.901 68.868 -0.309 0.000 1.103 332 T HN 0.160 nan 8.240 nan 0.000 0.486 333 V N 1.072 120.654 119.914 -0.552 0.000 2.960 333 V HA 0.821 4.937 4.120 -0.007 0.000 0.315 333 V C 0.703 176.503 176.094 -0.491 0.000 1.087 333 V CA -1.191 60.749 62.300 -0.600 0.000 0.982 333 V CB 1.831 33.054 31.823 -1.000 0.000 1.039 333 V HN 1.353 nan 8.190 nan 0.000 0.437 334 A N 1.878 124.524 122.820 -0.289 0.000 2.407 334 A HA 0.508 4.824 4.320 -0.007 0.000 0.248 334 A C -0.430 177.148 177.584 -0.010 0.000 1.082 334 A CA 0.039 51.991 52.037 -0.141 0.000 0.785 334 A CB -0.181 18.824 19.000 0.008 0.000 1.020 334 A HN 0.686 nan 8.150 nan 0.000 0.489 335 Y N 0.608 120.900 120.300 -0.012 0.000 2.394 335 Y HA 0.362 4.908 4.550 -0.007 0.000 0.351 335 Y C 1.473 177.428 175.900 0.092 0.000 1.272 335 Y CA 1.536 59.637 58.100 0.002 0.000 1.508 335 Y CB 0.570 38.820 38.460 -0.351 0.000 1.369 335 Y HN 1.024 nan 8.280 nan 0.000 0.639 336 G N -1.005 107.972 108.800 0.296 0.000 2.348 336 G HA2 -0.037 3.918 3.960 -0.007 0.000 0.296 336 G HA3 -0.037 3.918 3.960 -0.007 0.000 0.296 336 G C -0.700 174.331 174.900 0.217 0.000 1.258 336 G CA -0.580 44.672 45.100 0.253 0.000 0.868 336 G HN 0.498 nan 8.290 nan 0.000 0.488 337 Y N 1.139 121.508 120.300 0.114 0.000 2.102 337 Y HA -0.200 4.345 4.550 -0.007 0.000 0.280 337 Y C 2.339 178.285 175.900 0.076 0.000 1.178 337 Y CA 3.192 61.340 58.100 0.080 0.000 1.146 337 Y CB 0.117 38.620 38.460 0.073 0.000 0.968 337 Y HN 0.502 nan 8.280 nan 0.000 0.504 338 D N -2.446 118.056 120.400 0.170 0.000 2.358 338 D HA 0.071 4.707 4.640 -0.007 0.000 0.224 338 D C -0.176 176.176 176.300 0.086 0.000 1.123 338 D CA 0.280 54.323 54.000 0.070 0.000 0.833 338 D CB -0.334 40.544 40.800 0.130 0.000 0.946 338 D HN 0.314 nan 8.370 nan 0.000 0.505 339 H N 0.164 119.201 119.070 -0.055 0.000 3.124 339 H HA 0.173 4.725 4.556 -0.007 0.000 0.328 339 H C -0.985 174.306 175.328 -0.061 0.000 1.478 339 H CA -0.379 55.578 56.048 -0.151 0.000 1.627 339 H CB 0.540 30.000 29.762 -0.504 0.000 2.050 339 H HN -0.082 nan 8.280 nan 0.000 0.641 340 S N 3.758 119.352 115.700 -0.178 0.000 2.573 340 S HA 0.131 4.596 4.470 -0.007 0.000 0.277 340 S C -2.014 172.439 174.600 -0.245 0.000 1.346 340 S CA -0.687 57.416 58.200 -0.162 0.000 1.034 340 S CB 0.692 63.756 63.200 -0.227 0.000 0.879 340 S HN 0.475 nan 8.310 nan 0.000 0.528 341 P HA 0.255 nan 4.420 nan 0.000 0.271 341 P C -2.310 174.717 177.300 -0.455 0.000 1.233 341 P CA -1.036 61.442 63.100 -1.037 0.000 0.789 341 P CB -0.515 30.752 31.700 -0.722 0.000 0.951 342 P HA 0.359 nan 4.420 nan 0.000 0.272 342 P C 0.130 177.350 177.300 -0.133 0.000 1.254 342 P CA 0.500 63.507 63.100 -0.155 0.000 0.795 342 P CB 0.005 31.667 31.700 -0.063 0.000 1.022 343 G N -0.889 107.848 108.800 -0.105 0.000 2.661 343 G HA2 0.100 4.055 3.960 -0.007 0.000 0.685 343 G HA3 0.100 4.055 3.960 -0.007 0.000 0.685 343 G C -1.139 173.692 174.900 -0.116 0.000 1.298 343 G CA -0.214 44.833 45.100 -0.089 0.000 0.855 343 G HN 0.740 nan 8.290 nan 0.000 0.560 344 K N 0.000 120.345 120.400 -0.092 0.000 2.780 344 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 344 K CA 0.000 56.227 56.287 -0.099 0.000 0.838 344 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543