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 3kgm_1_B DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXAY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNAAQNLILK QIGGPESLKK ELRKIGDEVT NPERFCPELN EVNPGETQDT DATA SEQUENCE STARALVTSL RAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPDGWE DATA SEQUENCE VADKTGAAXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVMKAL N 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.266 176.300 -0.057 0.000 2.045 31 D CA 0.000 54.003 54.000 0.004 0.000 0.868 31 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 32 D N -0.059 120.241 120.400 -0.165 0.000 2.092 32 D HA -0.096 4.545 4.640 0.001 0.000 0.193 32 D C 2.044 178.124 176.300 -0.366 0.000 0.994 32 D CA 1.133 54.947 54.000 -0.310 0.000 0.828 32 D CB -0.289 40.214 40.800 -0.495 0.000 0.963 32 D HN 0.245 nan 8.370 nan 0.000 0.450 33 F N 1.269 121.051 119.950 -0.280 0.000 2.186 33 F HA -0.012 4.516 4.527 0.001 0.000 0.299 33 F C 2.510 178.026 175.800 -0.472 0.000 1.090 33 F CA 0.727 58.370 58.000 -0.595 0.000 1.307 33 F CB -0.805 37.374 39.000 -1.367 0.000 1.019 33 F HN -0.096 nan 8.300 nan 0.000 0.489 34 A N 0.332 123.103 122.820 -0.081 0.000 1.902 34 A HA -0.206 4.115 4.320 0.001 0.000 0.217 34 A C 2.263 179.889 177.584 0.070 0.000 1.181 34 A CA 1.589 53.695 52.037 0.115 0.000 0.623 34 A CB -0.648 18.472 19.000 0.199 0.000 0.818 34 A HN 0.312 nan 8.150 nan 0.000 0.443 35 K N -0.488 119.923 120.400 0.020 0.000 2.074 35 K HA -0.146 4.175 4.320 0.001 0.000 0.209 35 K C 1.850 178.483 176.600 0.056 0.000 1.048 35 K CA 1.620 57.919 56.287 0.019 0.000 0.926 35 K CB -0.446 32.044 32.500 -0.017 0.000 0.713 35 K HN 0.503 nan 8.250 nan 0.000 0.444 36 L N 0.887 122.153 121.223 0.072 0.000 2.056 36 L HA -0.163 4.178 4.340 0.001 0.000 0.207 36 L C 2.265 179.281 176.870 0.243 0.000 1.078 36 L CA 1.203 56.160 54.840 0.194 0.000 0.749 36 L CB -0.386 41.759 42.059 0.143 0.000 0.901 36 L HN 0.204 nan 8.230 nan 0.000 0.433 37 E N 0.248 120.547 120.200 0.166 0.000 2.070 37 E HA -0.277 4.074 4.350 0.001 0.000 0.197 37 E C 2.043 178.741 176.600 0.163 0.000 1.004 37 E CA 1.658 58.169 56.400 0.184 0.000 0.805 37 E CB -0.127 29.693 29.700 0.200 0.000 0.744 37 E HN 0.531 nan 8.360 nan 0.000 0.451 38 E N 0.948 121.220 120.200 0.120 0.000 2.023 38 E HA -0.240 4.111 4.350 0.001 0.000 0.196 38 E C 2.220 178.849 176.600 0.049 0.000 1.003 38 E CA 1.321 57.766 56.400 0.075 0.000 0.809 38 E CB -0.115 29.612 29.700 0.046 0.000 0.755 38 E HN 0.252 nan 8.360 nan 0.000 0.449 39 Q N -0.773 119.045 119.800 0.030 0.000 2.197 39 Q HA -0.159 4.181 4.340 0.001 0.000 0.207 39 Q C 1.120 176.972 176.000 -0.247 0.000 0.984 39 Q CA 1.200 56.929 55.803 -0.122 0.000 0.869 39 Q CB 0.007 28.653 28.738 -0.153 0.000 0.906 39 Q HN 0.268 nan 8.270 nan 0.000 0.426 40 F N -0.690 119.281 119.950 0.036 0.000 2.688 40 F HA 0.134 4.661 4.527 0.001 0.000 0.310 40 F C -0.148 175.686 175.800 0.057 0.000 1.098 40 F CA -0.411 57.615 58.000 0.044 0.000 1.228 40 F CB 0.768 39.797 39.000 0.048 0.000 1.042 40 F HN -0.101 nan 8.300 nan 0.000 0.557 41 D N 1.469 121.975 120.400 0.177 0.000 2.697 41 D HA -0.151 4.490 4.640 0.001 0.000 0.235 41 D C -0.327 176.073 176.300 0.166 0.000 1.167 41 D CA 0.888 54.971 54.000 0.137 0.000 0.656 41 D CB -0.595 40.261 40.800 0.094 0.000 1.025 41 D HN 0.377 nan 8.370 nan 0.000 0.419 42 A N 0.673 123.607 122.820 0.189 0.000 2.569 42 A HA 0.711 5.032 4.320 0.001 0.000 0.290 42 A C -0.611 177.091 177.584 0.198 0.000 1.136 42 A CA -0.796 51.353 52.037 0.188 0.000 0.710 42 A CB 1.413 20.524 19.000 0.186 0.000 1.303 42 A HN 0.196 nan 8.150 nan 0.000 0.413 43 K N 0.109 120.644 120.400 0.226 0.000 2.130 43 K HA 0.640 4.960 4.320 0.001 0.000 0.268 43 K C -1.685 175.114 176.600 0.332 0.000 0.983 43 K CA -0.516 55.944 56.287 0.288 0.000 0.893 43 K CB 0.937 33.599 32.500 0.270 0.000 1.066 43 K HN 0.459 nan 8.250 nan 0.000 0.450 44 L N 2.154 123.583 121.223 0.344 0.000 2.346 44 L HA 0.543 4.884 4.340 0.001 0.000 0.276 44 L C -0.424 176.586 176.870 0.234 0.000 1.006 44 L CA -0.048 54.901 54.840 0.181 0.000 0.817 44 L CB 1.858 44.011 42.059 0.157 0.000 1.272 44 L HN 0.759 nan 8.230 nan 0.000 0.421 45 G N 5.077 113.767 108.800 -0.183 0.000 2.502 45 G HA2 0.680 4.641 3.960 0.001 0.000 0.311 45 G HA3 0.680 4.641 3.960 0.001 0.000 0.311 45 G C -1.136 173.690 174.900 -0.124 0.000 1.270 45 G CA -0.189 44.875 45.100 -0.059 0.000 0.948 45 G HN 0.456 nan 8.290 nan 0.000 0.487 46 I N 1.796 122.337 120.570 -0.050 0.000 2.533 46 I HA 0.555 4.726 4.170 0.001 0.000 0.290 46 I C -1.355 174.793 176.117 0.053 0.000 1.056 46 I CA -0.806 60.427 61.300 -0.112 0.000 1.057 46 I CB 2.405 40.164 38.000 -0.401 0.000 1.240 46 I HN 0.416 nan 8.210 nan 0.000 0.423 47 F N 5.706 125.592 119.950 -0.107 0.000 2.588 47 F HA 0.815 5.343 4.527 0.002 0.000 0.314 47 F C -1.134 174.634 175.800 -0.053 0.000 1.134 47 F CA -0.417 57.543 58.000 -0.066 0.000 0.961 47 F CB 1.574 40.548 39.000 -0.044 0.000 1.239 47 F HN 0.466 nan 8.300 nan 0.000 0.448 48 A N 5.252 127.631 122.820 -0.734 0.000 2.435 48 A HA 0.847 5.168 4.320 0.001 0.000 0.304 48 A C -2.460 174.692 177.584 -0.721 0.000 1.064 48 A CA -0.674 51.051 52.037 -0.519 0.000 0.727 48 A CB 1.803 20.647 19.000 -0.259 0.000 1.284 48 A HN 0.981 nan 8.150 nan 0.000 0.415 49 L N 1.393 122.369 121.223 -0.412 0.000 2.409 49 L HA 0.548 4.889 4.340 0.001 0.000 0.272 49 L C -1.076 175.700 176.870 -0.156 0.000 0.980 49 L CA -0.272 54.397 54.840 -0.285 0.000 0.826 49 L CB 1.965 43.934 42.059 -0.151 0.000 1.268 49 L HN 0.688 nan 8.230 nan 0.000 0.407 50 D N 2.668 122.998 120.400 -0.116 0.000 2.336 50 D HA 0.074 4.715 4.640 0.001 0.000 0.249 50 D C 0.938 177.200 176.300 -0.064 0.000 1.213 50 D CA 0.398 54.350 54.000 -0.079 0.000 0.870 50 D CB 1.585 42.354 40.800 -0.052 0.000 1.076 50 D HN 0.783 nan 8.370 nan 0.000 0.483 51 T N 0.354 114.866 114.554 -0.070 0.000 3.163 51 T HA 0.056 4.407 4.350 0.001 0.000 0.260 51 T C 1.533 176.213 174.700 -0.034 0.000 1.156 51 T CA 0.596 62.667 62.100 -0.049 0.000 1.072 51 T CB 0.138 68.973 68.868 -0.055 0.000 0.937 51 T HN 0.335 nan 8.240 nan 0.000 0.528 52 G N 1.361 110.141 108.800 -0.034 0.000 2.545 52 G HA2 0.061 4.022 3.960 0.001 0.000 0.212 52 G HA3 0.061 4.022 3.960 0.001 0.000 0.212 52 G C 1.629 176.519 174.900 -0.016 0.000 1.144 52 G CA 0.836 45.923 45.100 -0.021 0.000 0.813 52 G HN 0.640 nan 8.290 nan 0.000 0.531 53 T N -3.023 111.520 114.554 -0.018 0.000 2.990 53 T HA 0.134 4.485 4.350 0.001 0.000 0.249 53 T C 1.166 175.860 174.700 -0.010 0.000 1.039 53 T CA 0.867 62.961 62.100 -0.011 0.000 1.036 53 T CB -0.134 68.728 68.868 -0.009 0.000 0.994 53 T HN 0.359 nan 8.240 nan 0.000 0.489 54 N N 0.395 119.086 118.700 -0.015 0.000 2.948 54 N HA -0.148 4.593 4.740 0.001 0.000 0.239 54 N C -0.298 175.204 175.510 -0.012 0.000 0.954 54 N CA 0.315 53.360 53.050 -0.009 0.000 0.941 54 N CB -1.055 37.435 38.487 0.005 0.000 1.101 54 N HN 0.455 nan 8.380 nan 0.000 0.579 55 R N 1.089 121.576 120.500 -0.023 0.000 2.679 55 R HA 0.355 4.696 4.340 0.001 0.000 0.269 55 R C 0.716 176.971 176.300 -0.075 0.000 1.076 55 R CA 0.847 56.930 56.100 -0.028 0.000 1.160 55 R CB 0.737 31.026 30.300 -0.019 0.000 1.054 55 R HN 0.253 nan 8.270 nan 0.000 0.507 56 T N -2.184 112.320 114.554 -0.084 0.000 2.903 56 T HA 0.573 4.924 4.350 0.001 0.000 0.299 56 T C -0.371 174.246 174.700 -0.138 0.000 1.093 56 T CA -0.774 61.211 62.100 -0.192 0.000 1.002 56 T CB 1.705 70.452 68.868 -0.202 0.000 1.127 56 T HN 0.210 nan 8.240 nan 0.000 0.488 60 Y N 1.969 122.177 120.300 -0.153 0.000 2.323 60 Y HA 0.522 5.073 4.550 0.002 0.000 0.322 60 Y C 0.611 176.458 175.900 -0.088 0.000 1.133 60 Y CA -0.283 57.708 58.100 -0.182 0.000 1.093 60 Y CB 1.371 39.533 38.460 -0.496 0.000 1.203 60 Y HN 0.943 nan 8.280 nan 0.000 0.427 61 R N 4.715 125.001 120.500 -0.358 0.000 3.184 61 R HA -0.180 4.161 4.340 0.001 0.000 0.242 61 R C -2.172 174.128 176.300 0.000 0.000 0.907 61 R CA 0.684 56.689 56.100 -0.158 0.000 0.618 61 R CB -0.921 29.322 30.300 -0.096 0.000 1.016 61 R HN 0.558 nan 8.270 nan 0.000 0.469 62 P HA -0.145 nan 4.420 nan 0.000 0.225 62 P C 0.154 177.436 177.300 -0.031 0.000 1.148 62 P CA 1.148 64.265 63.100 0.028 0.000 0.779 62 P CB 0.262 31.996 31.700 0.057 0.000 0.780 63 D N -0.557 119.820 120.400 -0.037 0.000 2.440 63 D HA 0.078 4.719 4.640 0.001 0.000 0.216 63 D C 0.369 176.653 176.300 -0.026 0.000 1.150 63 D CA 0.020 53.990 54.000 -0.050 0.000 0.832 63 D CB 0.481 41.237 40.800 -0.073 0.000 0.992 63 D HN 0.267 nan 8.370 nan 0.000 0.502 64 E N 1.170 121.377 120.200 0.011 0.000 2.313 64 E HA 0.166 4.517 4.350 0.001 0.000 0.276 64 E C -0.093 176.506 176.600 -0.002 0.000 1.031 64 E CA -0.408 55.972 56.400 -0.034 0.000 0.857 64 E CB 0.863 30.543 29.700 -0.034 0.000 1.040 64 E HN -0.131 nan 8.360 nan 0.000 0.408 65 R N 3.213 123.620 120.500 -0.154 0.000 2.441 65 R HA 0.361 4.702 4.340 0.001 0.000 0.284 65 R C -0.814 175.289 176.300 -0.328 0.000 1.070 65 R CA -0.064 55.965 56.100 -0.119 0.000 1.047 65 R CB 0.530 30.753 30.300 -0.127 0.000 1.016 65 R HN 0.444 nan 8.270 nan 0.000 0.477 66 F N 0.076 120.002 119.950 -0.041 0.000 2.591 66 F HA 0.334 4.862 4.527 0.002 0.000 0.309 66 F C 0.069 175.826 175.800 -0.071 0.000 1.098 66 F CA -0.971 57.001 58.000 -0.047 0.000 0.937 66 F CB 1.586 40.578 39.000 -0.014 0.000 1.250 66 F HN 0.541 nan 8.300 nan 0.000 0.447 67 A N 2.179 125.030 122.820 0.052 0.000 2.584 67 A HA 0.114 4.435 4.320 0.001 0.000 0.239 67 A C 0.680 178.267 177.584 0.006 0.000 1.043 67 A CA 0.218 52.200 52.037 -0.092 0.000 0.756 67 A CB -0.465 18.499 19.000 -0.061 0.000 0.963 67 A HN 0.764 nan 8.150 nan 0.000 0.511 68 F N 1.846 121.834 119.950 0.064 0.000 2.512 68 F HA 0.431 4.959 4.527 0.001 0.000 0.296 68 F C 1.272 177.085 175.800 0.022 0.000 1.110 68 F CA -0.059 57.965 58.000 0.041 0.000 1.446 68 F CB -1.589 37.429 39.000 0.029 0.000 1.092 68 F HN 1.221 nan 8.300 nan 0.000 0.554 69 A N 0.755 123.759 122.820 0.305 0.000 5.813 69 A HA -0.321 3.999 4.320 0.001 0.000 0.291 69 A C 1.691 179.433 177.584 0.264 0.000 1.970 69 A CA 1.727 53.898 52.037 0.223 0.000 0.717 69 A CB -2.108 16.953 19.000 0.103 0.000 1.222 69 A HN 0.467 nan 8.150 nan 0.000 0.377 70 S N 0.425 116.208 115.700 0.137 0.000 2.603 70 S HA 0.040 4.511 4.470 0.001 0.000 0.229 70 S C 1.867 176.495 174.600 0.047 0.000 0.972 70 S CA 1.684 59.939 58.200 0.092 0.000 0.935 70 S CB -0.796 62.448 63.200 0.073 0.000 0.769 70 S HN 1.553 nan 8.310 nan 0.000 0.536 71 T N 0.223 114.809 114.554 0.054 0.000 2.881 71 T HA -0.060 4.290 4.350 0.001 0.000 0.270 71 T C 1.600 176.256 174.700 -0.074 0.000 1.068 71 T CA 0.654 62.756 62.100 0.002 0.000 1.131 71 T CB -0.493 68.385 68.868 0.017 0.000 0.871 71 T HN 0.307 nan 8.240 nan 0.000 0.479 72 I N 1.258 121.738 120.570 -0.151 0.000 2.567 72 I HA -0.030 4.141 4.170 0.001 0.000 0.257 72 I C 2.275 178.276 176.117 -0.194 0.000 1.184 72 I CA 0.995 62.086 61.300 -0.349 0.000 1.451 72 I CB -0.389 37.220 38.000 -0.651 0.000 1.089 72 I HN 0.175 nan 8.210 nan 0.000 0.441 73 K N 0.198 120.536 120.400 -0.104 0.000 2.113 73 K HA -0.200 4.121 4.320 0.001 0.000 0.208 73 K C 2.152 178.689 176.600 -0.105 0.000 1.047 73 K CA 1.592 57.826 56.287 -0.087 0.000 0.928 73 K CB -0.364 32.107 32.500 -0.048 0.000 0.716 73 K HN 0.482 nan 8.250 nan 0.000 0.446 74 A N 0.977 123.746 122.820 -0.084 0.000 1.898 74 A HA -0.108 4.213 4.320 0.001 0.000 0.216 74 A C 2.037 179.544 177.584 -0.128 0.000 1.181 74 A CA 1.164 53.161 52.037 -0.067 0.000 0.620 74 A CB -0.564 18.428 19.000 -0.012 0.000 0.819 74 A HN 0.175 nan 8.150 nan 0.000 0.442 75 L N -0.586 120.553 121.223 -0.140 0.000 2.201 75 L HA -0.132 4.208 4.340 0.001 0.000 0.212 75 L C 2.611 179.301 176.870 -0.300 0.000 1.105 75 L CA 1.572 56.299 54.840 -0.190 0.000 0.775 75 L CB -0.969 41.038 42.059 -0.086 0.000 0.913 75 L HN 0.339 nan 8.230 nan 0.000 0.440 76 T N -0.528 113.892 114.554 -0.224 0.000 2.770 76 T HA -0.104 4.246 4.350 0.001 0.000 0.263 76 T C 2.076 176.646 174.700 -0.217 0.000 1.039 76 T CA 0.983 62.963 62.100 -0.200 0.000 1.142 76 T CB -0.145 68.631 68.868 -0.154 0.000 0.868 76 T HN 0.032 nan 8.240 nan 0.000 0.435 77 V N 1.659 121.453 119.914 -0.201 0.000 2.392 77 V HA -0.146 3.974 4.120 0.001 0.000 0.249 77 V C 2.832 178.783 176.094 -0.238 0.000 1.059 77 V CA 1.968 64.167 62.300 -0.169 0.000 1.051 77 V CB -1.391 30.362 31.823 -0.116 0.000 0.658 77 V HN 0.613 nan 8.190 nan 0.000 0.455 78 G N -0.113 108.401 108.800 -0.477 0.000 2.491 78 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 78 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 78 G C 1.667 176.096 174.900 -0.784 0.000 1.180 78 G CA 1.419 45.935 45.100 -0.974 0.000 0.774 78 G HN 0.392 nan 8.290 nan 0.000 0.562 79 V N 0.867 120.420 119.914 -0.602 0.000 2.261 79 V HA -0.171 3.950 4.120 0.001 0.000 0.246 79 V C 2.694 178.729 176.094 -0.099 0.000 1.047 79 V CA 1.754 63.938 62.300 -0.193 0.000 1.015 79 V CB -0.722 31.038 31.823 -0.104 0.000 0.642 79 V HN 0.361 nan 8.190 nan 0.000 0.446 80 L N -0.068 121.089 121.223 -0.110 0.000 2.010 80 L HA -0.256 4.085 4.340 0.001 0.000 0.219 80 L C 2.242 179.102 176.870 -0.018 0.000 1.077 80 L CA 2.160 56.967 54.840 -0.055 0.000 0.773 80 L CB -0.591 41.431 42.059 -0.062 0.000 0.892 80 L HN 0.253 nan 8.230 nan 0.000 0.436 81 L N -1.234 119.978 121.223 -0.018 0.000 2.191 81 L HA -0.230 4.111 4.340 0.001 0.000 0.212 81 L C 2.563 179.457 176.870 0.040 0.000 1.103 81 L CA 1.132 55.990 54.840 0.030 0.000 0.769 81 L CB -0.633 41.460 42.059 0.056 0.000 0.908 81 L HN 0.439 nan 8.230 nan 0.000 0.438 82 Q N -0.369 119.456 119.800 0.042 0.000 2.291 82 Q HA -0.107 4.234 4.340 0.001 0.000 0.206 82 Q C 0.554 176.583 176.000 0.048 0.000 0.976 82 Q CA 0.882 56.728 55.803 0.072 0.000 0.875 82 Q CB 0.120 28.929 28.738 0.119 0.000 0.927 82 Q HN 0.612 nan 8.270 nan 0.000 0.450 87 S N 0.810 116.527 115.700 0.028 0.000 2.614 87 S HA 0.300 4.771 4.470 0.001 0.000 0.265 87 S C 1.589 176.207 174.600 0.030 0.000 1.303 87 S CA -0.554 57.661 58.200 0.026 0.000 1.000 87 S CB 0.643 63.855 63.200 0.020 0.000 0.935 87 S HN 0.500 nan 8.310 nan 0.000 0.551 88 I N 1.121 121.706 120.570 0.026 0.000 2.248 88 I HA -0.193 3.978 4.170 0.001 0.000 0.248 88 I C 2.743 178.877 176.117 0.027 0.000 1.107 88 I CA 1.672 62.988 61.300 0.027 0.000 1.373 88 I CB -0.448 37.560 38.000 0.013 0.000 1.055 88 I HN 0.889 nan 8.210 nan 0.000 0.418 89 E N 0.310 120.522 120.200 0.021 0.000 2.077 89 E HA -0.254 4.097 4.350 0.001 0.000 0.193 89 E C 1.546 178.160 176.600 0.023 0.000 0.989 89 E CA 1.470 57.882 56.400 0.020 0.000 0.800 89 E CB 0.034 29.743 29.700 0.015 0.000 0.746 89 E HN 0.475 nan 8.360 nan 0.000 0.452 90 D N 0.286 120.701 120.400 0.025 0.000 2.183 90 D HA -0.096 4.545 4.640 0.001 0.000 0.203 90 D C 2.045 178.363 176.300 0.030 0.000 0.969 90 D CA 0.553 54.568 54.000 0.025 0.000 0.842 90 D CB -0.119 40.695 40.800 0.024 0.000 0.957 90 D HN 0.236 nan 8.370 nan 0.000 0.484 91 L N 0.847 122.095 121.223 0.040 0.000 2.265 91 L HA -0.103 4.238 4.340 0.001 0.000 0.215 91 L C 1.597 178.496 176.870 0.047 0.000 1.117 91 L CA 0.633 55.504 54.840 0.053 0.000 0.782 91 L CB -0.316 41.797 42.059 0.090 0.000 0.914 91 L HN -0.044 nan 8.230 nan 0.000 0.441 92 N N 0.474 119.198 118.700 0.039 0.000 2.515 92 N HA -0.085 4.656 4.740 0.001 0.000 0.185 92 N C 0.615 176.139 175.510 0.023 0.000 1.109 92 N CA 0.213 53.282 53.050 0.031 0.000 0.903 92 N CB -0.160 38.343 38.487 0.026 0.000 0.969 92 N HN 0.565 nan 8.380 nan 0.000 0.450 93 Q N 0.813 120.627 119.800 0.023 0.000 2.313 93 Q HA 0.116 4.456 4.340 0.001 0.000 0.266 93 Q C -0.026 175.987 176.000 0.021 0.000 0.989 93 Q CA -0.531 55.284 55.803 0.020 0.000 0.890 93 Q CB 0.861 29.611 28.738 0.020 0.000 1.200 93 Q HN -0.016 nan 8.270 nan 0.000 0.396 94 R N 3.895 124.409 120.500 0.022 0.000 2.404 94 R HA 0.097 4.438 4.340 0.001 0.000 0.315 94 R C -0.597 175.728 176.300 0.042 0.000 1.032 94 R CA -0.232 55.885 56.100 0.029 0.000 0.992 94 R CB 0.349 30.662 30.300 0.022 0.000 0.959 94 R HN 0.646 nan 8.270 nan 0.000 0.428 95 I N 5.163 125.772 120.570 0.064 0.000 2.325 95 I HA 0.122 4.293 4.170 0.001 0.000 0.291 95 I C 0.512 176.732 176.117 0.171 0.000 1.019 95 I CA -0.199 61.159 61.300 0.096 0.000 1.302 95 I CB 1.079 39.126 38.000 0.078 0.000 1.401 95 I HN 0.696 nan 8.210 nan 0.000 0.485 96 T N 5.128 119.760 114.554 0.129 0.000 2.875 96 T HA 0.733 5.084 4.350 0.001 0.000 0.284 96 T C -0.555 174.251 174.700 0.176 0.000 0.995 96 T CA -0.551 61.599 62.100 0.084 0.000 1.060 96 T CB 1.472 70.340 68.868 0.001 0.000 0.967 96 T HN 0.525 nan 8.240 nan 0.000 0.476 97 Y N -1.233 119.064 120.300 -0.005 0.000 2.670 97 Y HA 0.773 5.323 4.550 0.001 0.000 0.334 97 Y C -0.184 175.712 175.900 -0.008 0.000 1.185 97 Y CA -1.331 56.764 58.100 -0.008 0.000 1.053 97 Y CB 0.929 39.383 38.460 -0.010 0.000 1.298 97 Y HN 0.907 nan 8.280 nan 0.000 0.459 98 T N -2.364 112.205 114.554 0.025 0.000 2.807 98 T HA 0.451 4.802 4.350 0.001 0.000 0.277 98 T C 0.446 175.166 174.700 0.033 0.000 1.006 98 T CA -1.085 60.985 62.100 -0.050 0.000 1.006 98 T CB 1.776 70.635 68.868 -0.015 0.000 1.274 98 T HN 0.778 nan 8.240 nan 0.000 0.569 99 R N 0.084 120.585 120.500 0.002 0.000 2.241 99 R HA -0.031 4.310 4.340 0.001 0.000 0.224 99 R C 1.029 177.354 176.300 0.043 0.000 1.101 99 R CA 1.242 57.360 56.100 0.030 0.000 0.995 99 R CB -0.273 30.029 30.300 0.003 0.000 0.870 99 R HN 0.586 nan 8.270 nan 0.000 0.463 100 D N 0.147 120.569 120.400 0.036 0.000 2.347 100 D HA -0.076 4.565 4.640 0.001 0.000 0.215 100 D C 0.790 177.108 176.300 0.031 0.000 0.976 100 D CA 0.887 54.901 54.000 0.025 0.000 0.884 100 D CB 0.029 40.836 40.800 0.012 0.000 0.915 100 D HN 0.214 nan 8.370 nan 0.000 0.526 101 D N -0.066 120.377 120.400 0.071 0.000 2.348 101 D HA -0.027 4.614 4.640 0.001 0.000 0.211 101 D C 0.391 176.717 176.300 0.042 0.000 0.998 101 D CA -0.001 54.036 54.000 0.062 0.000 0.873 101 D CB 0.765 41.644 40.800 0.132 0.000 0.925 101 D HN 0.093 nan 8.370 nan 0.000 0.524 102 L N 1.459 122.720 121.223 0.063 0.000 2.371 102 L HA 0.102 4.443 4.340 0.001 0.000 0.272 102 L C 0.908 177.795 176.870 0.028 0.000 1.124 102 L CA -0.137 54.730 54.840 0.045 0.000 0.816 102 L CB 1.268 43.363 42.059 0.060 0.000 1.129 102 L HN -0.167 nan 8.230 nan 0.000 0.448 103 V N 1.410 121.340 119.914 0.027 0.000 6.168 103 V HA 0.527 4.648 4.120 0.001 0.000 0.275 103 V C 1.173 177.305 176.094 0.063 0.000 1.598 103 V CA 0.107 62.431 62.300 0.040 0.000 0.646 103 V CB 0.310 32.159 31.823 0.043 0.000 1.463 103 V HN 0.755 nan 8.190 nan 0.000 0.394 104 N N -0.471 118.283 118.700 0.090 0.000 2.300 104 N HA -0.056 4.684 4.740 0.001 0.000 0.179 104 N C 0.070 175.701 175.510 0.201 0.000 1.016 104 N CA 1.430 54.551 53.050 0.119 0.000 0.876 104 N CB -0.072 38.480 38.487 0.109 0.000 0.979 104 N HN 0.806 nan 8.380 nan 0.000 0.432 105 Y N 0.789 121.109 120.300 0.033 0.000 2.317 105 Y HA 0.403 4.954 4.550 0.001 0.000 0.325 105 Y C -1.383 174.536 175.900 0.032 0.000 1.066 105 Y CA -1.580 56.542 58.100 0.037 0.000 1.203 105 Y CB 0.716 39.205 38.460 0.048 0.000 1.127 105 Y HN -0.017 nan 8.280 nan 0.000 0.451 106 N N 8.040 126.534 118.700 -0.343 0.000 2.646 106 N HA 0.145 4.886 4.740 0.001 0.000 0.303 106 N C -2.515 172.804 175.510 -0.318 0.000 1.921 106 N CA -1.042 51.852 53.050 -0.259 0.000 0.872 106 N CB 1.139 39.572 38.487 -0.090 0.000 1.327 106 N HN 0.450 nan 8.380 nan 0.000 0.492 107 P HA -0.065 nan 4.420 nan 0.000 0.215 107 P C 1.261 178.396 177.300 -0.275 0.000 1.153 107 P CA 0.922 63.788 63.100 -0.391 0.000 0.853 107 P CB 0.700 32.146 31.700 -0.424 0.000 0.788 108 I N -1.314 119.102 120.570 -0.257 0.000 2.729 108 I HA -0.015 4.156 4.170 0.001 0.000 0.256 108 I C 2.457 178.596 176.117 0.037 0.000 1.115 108 I CA 1.044 62.249 61.300 -0.159 0.000 1.446 108 I CB -2.028 35.855 38.000 -0.195 0.000 1.176 108 I HN -0.028 nan 8.210 nan 0.000 0.446 109 T N 1.785 116.344 114.554 0.009 0.000 2.699 109 T HA -0.229 4.122 4.350 0.001 0.000 0.268 109 T C 1.766 176.577 174.700 0.185 0.000 1.036 109 T CA 2.147 64.305 62.100 0.097 0.000 1.147 109 T CB -0.166 68.638 68.868 -0.108 0.000 0.862 109 T HN 0.563 nan 8.240 nan 0.000 0.446 110 E N 0.815 121.039 120.200 0.040 0.000 2.160 110 E HA -0.212 4.138 4.350 0.001 0.000 0.195 110 E C 1.897 178.462 176.600 -0.059 0.000 0.991 110 E CA 1.223 57.631 56.400 0.013 0.000 0.810 110 E CB -0.263 29.422 29.700 -0.027 0.000 0.742 110 E HN 0.429 nan 8.360 nan 0.000 0.466 111 K N -0.240 120.062 120.400 -0.163 0.000 2.362 111 K HA -0.080 4.241 4.320 0.001 0.000 0.200 111 K C 0.571 176.877 176.600 -0.488 0.000 1.046 111 K CA 1.258 57.325 56.287 -0.366 0.000 0.952 111 K CB -0.040 32.116 32.500 -0.572 0.000 0.753 111 K HN 0.432 nan 8.250 nan 0.000 0.466 112 H N -1.211 117.872 119.070 0.022 0.000 2.767 112 H HA 0.111 4.668 4.556 0.001 0.000 0.260 112 H C 1.275 176.526 175.328 -0.128 0.000 1.172 112 H CA -0.346 55.703 56.048 0.001 0.000 1.048 112 H CB 0.507 30.315 29.762 0.076 0.000 1.697 112 H HN -0.153 nan 8.280 nan 0.000 0.606 113 V N 1.391 121.229 119.914 -0.127 0.000 2.317 113 V HA -0.351 3.770 4.120 0.001 0.000 0.251 113 V C 2.111 177.969 176.094 -0.393 0.000 1.065 113 V CA 2.356 64.391 62.300 -0.442 0.000 1.049 113 V CB -0.283 31.410 31.823 -0.217 0.000 0.651 113 V HN 0.696 nan 8.190 nan 0.000 0.450 114 D N 0.586 120.869 120.400 -0.195 0.000 2.137 114 D HA -0.129 4.512 4.640 0.001 0.000 0.202 114 D C 2.003 178.242 176.300 -0.101 0.000 0.970 114 D CA 1.785 55.705 54.000 -0.133 0.000 0.837 114 D CB -0.604 40.145 40.800 -0.085 0.000 0.981 114 D HN 0.616 nan 8.370 nan 0.000 0.475 115 T N -3.050 111.472 114.554 -0.054 0.000 3.057 115 T HA 0.416 4.767 4.350 0.001 0.000 0.254 115 T C 1.255 175.949 174.700 -0.011 0.000 1.094 115 T CA 0.356 62.450 62.100 -0.009 0.000 1.088 115 T CB 0.180 69.078 68.868 0.050 0.000 0.934 115 T HN 0.536 nan 8.240 nan 0.000 0.497 116 G N 0.971 109.746 108.800 -0.041 0.000 2.756 116 G HA2 0.023 3.984 3.960 0.001 0.000 0.678 116 G HA3 0.023 3.984 3.960 0.001 0.000 0.678 116 G C -0.916 174.061 174.900 0.128 0.000 1.349 116 G CA -0.523 44.591 45.100 0.024 0.000 0.847 116 G HN 0.566 nan 8.290 nan 0.000 0.548 117 M N 0.904 120.617 119.600 0.188 0.000 2.378 117 M HA 0.467 4.948 4.480 0.001 0.000 0.289 117 M C 0.726 177.042 176.300 0.026 0.000 1.136 117 M CA -0.356 54.974 55.300 0.051 0.000 0.917 117 M CB 2.608 35.224 32.600 0.026 0.000 1.669 117 M HN 1.166 nan 8.290 nan 0.000 0.461 118 T N -0.793 113.752 114.554 -0.014 0.000 2.766 118 T HA 0.290 4.641 4.350 0.001 0.000 0.295 118 T C 0.987 175.676 174.700 -0.018 0.000 1.024 118 T CA -0.680 61.419 62.100 -0.002 0.000 1.018 118 T CB 0.838 69.709 68.868 0.005 0.000 1.002 118 T HN 0.727 nan 8.240 nan 0.000 0.532 119 L N 0.232 121.452 121.223 -0.006 0.000 2.109 119 L HA -0.004 4.336 4.340 0.001 0.000 0.207 119 L C 3.007 179.855 176.870 -0.036 0.000 1.086 119 L CA 1.353 56.178 54.840 -0.025 0.000 0.760 119 L CB -0.457 41.601 42.059 -0.002 0.000 0.910 119 L HN 0.869 nan 8.230 nan 0.000 0.437 120 K N 0.317 120.734 120.400 0.029 0.000 2.020 120 K HA -0.258 4.062 4.320 0.001 0.000 0.212 120 K C 1.816 178.422 176.600 0.009 0.000 1.050 120 K CA 2.033 58.388 56.287 0.114 0.000 0.929 120 K CB -0.016 32.587 32.500 0.173 0.000 0.714 120 K HN 0.375 nan 8.250 nan 0.000 0.443 121 E N 0.506 120.693 120.200 -0.020 0.000 2.110 121 E HA -0.177 4.174 4.350 0.001 0.000 0.193 121 E C 2.111 178.615 176.600 -0.159 0.000 0.988 121 E CA 1.051 57.406 56.400 -0.075 0.000 0.804 121 E CB -0.053 29.585 29.700 -0.103 0.000 0.745 121 E HN 0.269 nan 8.360 nan 0.000 0.458 122 L N 0.553 121.676 121.223 -0.166 0.000 2.046 122 L HA -0.201 4.140 4.340 0.001 0.000 0.208 122 L C 2.557 179.257 176.870 -0.284 0.000 1.077 122 L CA 1.092 55.810 54.840 -0.203 0.000 0.747 122 L CB -0.439 41.515 42.059 -0.176 0.000 0.896 122 L HN 0.160 nan 8.230 nan 0.000 0.432 123 A N -0.503 122.082 122.820 -0.392 0.000 1.902 123 A HA -0.265 4.056 4.320 0.001 0.000 0.217 123 A C 2.098 179.086 177.584 -0.995 0.000 1.181 123 A CA 1.907 53.537 52.037 -0.677 0.000 0.623 123 A CB -0.590 17.890 19.000 -0.865 0.000 0.818 123 A HN 0.442 nan 8.150 nan 0.000 0.443 124 D N 0.233 120.049 120.400 -0.974 0.000 2.087 124 D HA -0.138 4.503 4.640 0.001 0.000 0.192 124 D C 2.198 178.330 176.300 -0.281 0.000 0.993 124 D CA 1.820 55.367 54.000 -0.754 0.000 0.828 124 D CB -0.303 40.361 40.800 -0.226 0.000 0.968 124 D HN 0.302 nan 8.370 nan 0.000 0.448 125 A N 0.360 123.079 122.820 -0.168 0.000 1.865 125 A HA -0.203 4.118 4.320 0.001 0.000 0.217 125 A C 2.466 180.028 177.584 -0.036 0.000 1.191 125 A CA 2.771 54.783 52.037 -0.043 0.000 0.623 125 A CB -1.197 17.736 19.000 -0.112 0.000 0.826 125 A HN 0.347 nan 8.150 nan 0.000 0.444 126 S N -0.607 115.010 115.700 -0.138 0.000 2.365 126 S HA -0.161 4.310 4.470 0.001 0.000 0.225 126 S C 1.956 176.505 174.600 -0.086 0.000 1.039 126 S CA 1.762 59.896 58.200 -0.110 0.000 1.033 126 S CB -0.483 62.622 63.200 -0.158 0.000 0.887 126 S HN 0.470 nan 8.310 nan 0.000 0.447 127 L N 0.361 121.486 121.223 -0.164 0.000 2.044 127 L HA 0.021 4.362 4.340 0.001 0.000 0.205 127 L C 2.816 179.669 176.870 -0.029 0.000 1.075 127 L CA 1.262 56.042 54.840 -0.099 0.000 0.747 127 L CB -0.413 41.570 42.059 -0.127 0.000 0.903 127 L HN 0.298 nan 8.230 nan 0.000 0.435 128 R N -1.649 118.838 120.500 -0.022 0.000 2.223 128 R HA -0.004 4.337 4.340 0.001 0.000 0.198 128 R C 1.210 177.384 176.300 -0.209 0.000 0.984 128 R CA 0.648 56.715 56.100 -0.055 0.000 1.018 128 R CB 0.149 30.454 30.300 0.009 0.000 0.945 128 R HN 0.316 nan 8.270 nan 0.000 0.479 129 Y N -0.243 120.061 120.300 0.005 0.000 2.500 129 Y HA 0.217 4.768 4.550 0.001 0.000 0.246 129 Y C 0.684 176.645 175.900 0.100 0.000 1.146 129 Y CA -0.389 57.737 58.100 0.043 0.000 1.230 129 Y CB 0.983 39.439 38.460 -0.007 0.000 1.214 129 Y HN -0.139 nan 8.280 nan 0.000 0.526 130 S N 1.705 117.501 115.700 0.161 0.000 3.631 130 S HA -0.216 4.255 4.470 0.001 0.000 0.366 130 S C -0.255 174.455 174.600 0.183 0.000 0.993 130 S CA 0.491 58.788 58.200 0.162 0.000 1.167 130 S CB -1.264 62.047 63.200 0.184 0.000 0.909 130 S HN 0.530 nan 8.310 nan 0.000 0.478 131 D N 1.005 121.445 120.400 0.067 0.000 2.346 131 D HA 0.137 4.778 4.640 0.001 0.000 0.260 131 D C 1.289 177.582 176.300 -0.011 0.000 1.252 131 D CA -0.226 53.745 54.000 -0.049 0.000 0.895 131 D CB 0.344 41.082 40.800 -0.104 0.000 1.097 131 D HN 0.398 nan 8.370 nan 0.000 0.489 132 N N 3.179 121.901 118.700 0.037 0.000 2.188 132 N HA -0.128 4.613 4.740 0.001 0.000 0.184 132 N C 1.580 177.094 175.510 0.007 0.000 1.018 132 N CA 1.013 54.098 53.050 0.058 0.000 0.858 132 N CB -0.220 38.337 38.487 0.117 0.000 0.989 132 N HN 0.522 nan 8.380 nan 0.000 0.426 133 A N 1.158 123.952 122.820 -0.042 0.000 1.902 133 A HA 0.028 4.349 4.320 0.001 0.000 0.217 133 A C 2.385 179.880 177.584 -0.149 0.000 1.181 133 A CA 1.869 53.851 52.037 -0.091 0.000 0.623 133 A CB -0.905 18.020 19.000 -0.125 0.000 0.818 133 A HN 0.295 nan 8.150 nan 0.000 0.443 134 A N -0.475 122.245 122.820 -0.168 0.000 1.892 134 A HA -0.285 4.036 4.320 0.001 0.000 0.218 134 A C 2.190 179.702 177.584 -0.121 0.000 1.188 134 A CA 2.380 54.307 52.037 -0.182 0.000 0.631 134 A CB -0.649 18.252 19.000 -0.165 0.000 0.822 134 A HN 0.631 nan 8.150 nan 0.000 0.447 135 Q N 0.120 119.879 119.800 -0.068 0.000 2.084 135 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 135 Q C 1.723 177.738 176.000 0.025 0.000 0.978 135 Q CA 2.131 57.916 55.803 -0.031 0.000 0.844 135 Q CB -0.346 28.391 28.738 -0.001 0.000 0.898 135 Q HN 0.636 nan 8.270 nan 0.000 0.426 136 N N -0.148 118.592 118.700 0.068 0.000 2.104 136 N HA -0.131 4.610 4.740 0.001 0.000 0.190 136 N C 1.281 176.853 175.510 0.104 0.000 1.024 136 N CA 1.007 54.161 53.050 0.173 0.000 0.853 136 N CB -0.308 38.242 38.487 0.105 0.000 1.008 136 N HN 0.234 nan 8.380 nan 0.000 0.424 137 L N 0.827 122.041 121.223 -0.015 0.000 2.201 137 L HA 0.040 4.381 4.340 0.001 0.000 0.212 137 L C 2.003 178.862 176.870 -0.018 0.000 1.105 137 L CA 0.854 55.669 54.840 -0.042 0.000 0.775 137 L CB -0.787 41.186 42.059 -0.143 0.000 0.913 137 L HN 0.170 nan 8.230 nan 0.000 0.440 138 I N -1.712 118.841 120.570 -0.029 0.000 2.277 138 I HA -0.254 3.917 4.170 0.001 0.000 0.243 138 I C 2.333 178.445 176.117 -0.008 0.000 1.094 138 I CA 0.533 61.808 61.300 -0.042 0.000 1.393 138 I CB -0.073 37.878 38.000 -0.083 0.000 1.078 138 I HN 0.122 nan 8.210 nan 0.000 0.417 139 L N 0.771 122.007 121.223 0.021 0.000 1.990 139 L HA -0.309 4.032 4.340 0.001 0.000 0.213 139 L C 2.622 179.552 176.870 0.100 0.000 1.072 139 L CA 1.769 56.625 54.840 0.028 0.000 0.755 139 L CB -0.598 41.478 42.059 0.028 0.000 0.889 139 L HN 0.204 nan 8.230 nan 0.000 0.432 140 K N -0.739 119.785 120.400 0.207 0.000 2.089 140 K HA -0.270 4.051 4.320 0.001 0.000 0.210 140 K C 2.106 178.756 176.600 0.083 0.000 1.048 140 K CA 1.416 57.804 56.287 0.169 0.000 0.926 140 K CB -0.287 32.281 32.500 0.114 0.000 0.714 140 K HN 0.333 nan 8.250 nan 0.000 0.448 141 Q N 0.521 120.349 119.800 0.047 0.000 2.152 141 Q HA -0.170 4.171 4.340 0.001 0.000 0.206 141 Q C 2.154 178.166 176.000 0.019 0.000 0.985 141 Q CA 1.569 57.387 55.803 0.024 0.000 0.863 141 Q CB -0.224 28.517 28.738 0.005 0.000 0.904 141 Q HN 0.618 nan 8.270 nan 0.000 0.422 142 I N -5.427 115.151 120.570 0.013 0.000 3.783 142 I HA 0.366 4.537 4.170 0.001 0.000 0.310 142 I C 1.100 177.221 176.117 0.007 0.000 1.274 142 I CA 0.783 62.083 61.300 0.001 0.000 1.294 142 I CB 0.489 38.476 38.000 -0.023 0.000 1.051 142 I HN 0.100 nan 8.210 nan 0.000 0.435 143 G N 0.507 109.323 108.800 0.026 0.000 2.159 143 G HA2 0.196 4.157 3.960 0.001 0.000 0.170 143 G HA3 0.196 4.157 3.960 0.001 0.000 0.170 143 G C 0.618 175.534 174.900 0.026 0.000 1.007 143 G CA -0.331 44.790 45.100 0.036 0.000 0.672 143 G HN 1.428 nan 8.290 nan 0.000 0.507 144 G N -0.842 107.949 108.800 -0.014 0.000 2.728 144 G HA2 0.179 4.139 3.960 0.001 0.000 0.294 144 G HA3 0.179 4.139 3.960 0.001 0.000 0.294 144 G C -0.981 173.759 174.900 -0.265 0.000 1.342 144 G CA 0.248 45.233 45.100 -0.191 0.000 0.866 144 G HN 0.561 nan 8.290 nan 0.000 0.534 145 P HA 0.006 nan 4.420 nan 0.000 0.216 145 P C 1.591 178.824 177.300 -0.112 0.000 1.150 145 P CA 1.892 64.841 63.100 -0.250 0.000 0.837 145 P CB -0.019 31.523 31.700 -0.264 0.000 0.786 146 E N -0.243 119.910 120.200 -0.077 0.000 2.118 146 E HA -0.170 4.180 4.350 0.001 0.000 0.195 146 E C 2.117 178.703 176.600 -0.024 0.000 0.992 146 E CA 1.740 58.123 56.400 -0.029 0.000 0.804 146 E CB -0.518 29.178 29.700 -0.006 0.000 0.741 146 E HN 0.313 nan 8.360 nan 0.000 0.458 147 S N 0.816 116.496 115.700 -0.033 0.000 2.406 147 S HA -0.086 4.385 4.470 0.001 0.000 0.224 147 S C 2.081 176.666 174.600 -0.026 0.000 1.030 147 S CA 0.249 58.437 58.200 -0.020 0.000 0.958 147 S CB -0.103 63.091 63.200 -0.010 0.000 0.811 147 S HN 0.167 nan 8.310 nan 0.000 0.489 148 L N 2.344 123.535 121.223 -0.054 0.000 1.990 148 L HA -0.060 4.280 4.340 0.001 0.000 0.213 148 L C 2.494 179.350 176.870 -0.024 0.000 1.072 148 L CA 2.554 57.362 54.840 -0.053 0.000 0.755 148 L CB -1.029 40.973 42.059 -0.096 0.000 0.889 148 L HN 0.472 nan 8.230 nan 0.000 0.432 149 K N -0.165 120.221 120.400 -0.023 0.000 2.044 149 K HA -0.295 4.026 4.320 0.001 0.000 0.210 149 K C 2.326 178.930 176.600 0.007 0.000 1.049 149 K CA 2.241 58.527 56.287 -0.002 0.000 0.927 149 K CB -0.379 32.123 32.500 0.005 0.000 0.713 149 K HN 0.427 nan 8.250 nan 0.000 0.443 150 K N 0.177 120.579 120.400 0.005 0.000 2.063 150 K HA -0.187 4.133 4.320 0.001 0.000 0.208 150 K C 1.544 178.155 176.600 0.018 0.000 1.048 150 K CA 1.721 58.013 56.287 0.009 0.000 0.928 150 K CB -0.021 32.483 32.500 0.008 0.000 0.713 150 K HN 0.154 nan 8.250 nan 0.000 0.442 151 E N 0.924 121.140 120.200 0.026 0.000 2.268 151 E HA -0.103 4.248 4.350 0.001 0.000 0.195 151 E C 2.063 178.707 176.600 0.074 0.000 0.995 151 E CA 0.682 57.113 56.400 0.053 0.000 0.836 151 E CB -0.052 29.686 29.700 0.064 0.000 0.763 151 E HN 0.429 nan 8.360 nan 0.000 0.491 152 L N 0.344 121.601 121.223 0.057 0.000 2.095 152 L HA -0.056 4.285 4.340 0.001 0.000 0.204 152 L C 2.409 179.288 176.870 0.015 0.000 1.080 152 L CA 0.526 55.398 54.840 0.054 0.000 0.759 152 L CB -0.268 41.816 42.059 0.042 0.000 0.914 152 L HN -0.018 nan 8.230 nan 0.000 0.439 153 R N 1.017 121.523 120.500 0.010 0.000 2.103 153 R HA -0.194 4.147 4.340 0.001 0.000 0.242 153 R C 2.115 178.410 176.300 -0.008 0.000 1.142 153 R CA 1.409 57.508 56.100 -0.001 0.000 0.960 153 R CB -0.675 29.627 30.300 0.002 0.000 0.858 153 R HN 0.404 nan 8.270 nan 0.000 0.439 154 K N 0.720 121.120 120.400 -0.001 0.000 2.103 154 K HA -0.110 4.211 4.320 0.001 0.000 0.207 154 K C 1.983 178.564 176.600 -0.032 0.000 1.048 154 K CA 1.516 57.798 56.287 -0.008 0.000 0.930 154 K CB -0.342 32.162 32.500 0.007 0.000 0.716 154 K HN 0.362 nan 8.250 nan 0.000 0.444 155 I N -2.843 117.695 120.570 -0.054 0.000 3.550 155 I HA 0.187 4.358 4.170 0.001 0.000 0.295 155 I C 0.785 176.844 176.117 -0.097 0.000 1.291 155 I CA 0.559 61.789 61.300 -0.117 0.000 1.298 155 I CB -0.081 37.769 38.000 -0.250 0.000 1.026 155 I HN 0.203 nan 8.210 nan 0.000 0.491 156 G N 1.158 109.922 108.800 -0.060 0.000 2.141 156 G HA2 -0.265 3.696 3.960 0.001 0.000 0.231 156 G HA3 -0.265 3.696 3.960 0.001 0.000 0.231 156 G C -0.206 174.667 174.900 -0.046 0.000 0.984 156 G CA 0.183 45.253 45.100 -0.051 0.000 0.660 156 G HN 0.553 nan 8.290 nan 0.000 0.525 157 D N 0.451 120.827 120.400 -0.040 0.000 2.428 157 D HA 0.498 5.139 4.640 0.001 0.000 0.221 157 D C 0.843 177.134 176.300 -0.014 0.000 1.123 157 D CA -0.351 53.632 54.000 -0.028 0.000 0.869 157 D CB 0.891 41.681 40.800 -0.018 0.000 1.032 157 D HN 0.295 nan 8.370 nan 0.000 0.506 158 E N 2.041 122.231 120.200 -0.017 0.000 2.501 158 E HA 0.047 4.398 4.350 0.001 0.000 0.200 158 E C 1.291 177.889 176.600 -0.003 0.000 1.016 158 E CA -0.122 56.272 56.400 -0.010 0.000 0.921 158 E CB 0.723 30.414 29.700 -0.015 0.000 1.034 158 E HN 0.361 nan 8.360 nan 0.000 0.468 159 V N -1.710 118.204 119.914 0.001 0.000 2.908 159 V HA 0.155 4.276 4.120 0.001 0.000 0.240 159 V C 0.732 176.856 176.094 0.050 0.000 1.117 159 V CA 0.517 62.824 62.300 0.013 0.000 1.133 159 V CB 0.546 32.367 31.823 -0.003 0.000 0.857 159 V HN 0.007 nan 8.190 nan 0.000 0.478 160 T N 3.413 118.005 114.554 0.063 0.000 2.853 160 T HA 0.182 4.532 4.350 0.001 0.000 0.298 160 T C -0.046 174.744 174.700 0.150 0.000 0.978 160 T CA 0.590 62.767 62.100 0.127 0.000 1.152 160 T CB -0.447 68.452 68.868 0.052 0.000 0.914 160 T HN 0.662 nan 8.240 nan 0.000 0.539 161 N N 4.529 123.388 118.700 0.266 0.000 2.918 161 N HA 0.233 4.974 4.740 0.001 0.000 0.270 161 N C -2.856 172.804 175.510 0.251 0.000 1.536 161 N CA -1.459 51.700 53.050 0.181 0.000 0.877 161 N CB 1.204 39.742 38.487 0.084 0.000 1.190 161 N HN 0.345 nan 8.380 nan 0.000 0.492 162 P HA 0.163 nan 4.420 nan 0.000 0.276 162 P C 0.137 177.495 177.300 0.098 0.000 1.230 162 P CA 0.183 63.433 63.100 0.249 0.000 0.776 162 P CB 1.880 33.639 31.700 0.097 0.000 0.888 163 E N 1.452 121.697 120.200 0.074 0.000 2.879 163 E HA 0.147 4.498 4.350 0.001 0.000 0.206 163 E C -0.125 176.482 176.600 0.012 0.000 0.969 163 E CA 0.399 56.814 56.400 0.026 0.000 1.496 163 E CB 0.511 30.223 29.700 0.020 0.000 1.454 163 E HN 0.228 nan 8.360 nan 0.000 0.750 164 R N -0.891 119.627 120.500 0.030 0.000 2.787 164 R HA 0.423 4.764 4.340 0.001 0.000 0.271 164 R C 0.215 176.544 176.300 0.049 0.000 0.993 164 R CA -0.443 55.701 56.100 0.074 0.000 0.993 164 R CB 0.207 30.564 30.300 0.095 0.000 1.155 164 R HN -0.041 nan 8.270 nan 0.000 0.486 165 F N -0.606 119.373 119.950 0.049 0.000 2.134 165 F HA -0.085 4.442 4.527 0.001 0.000 0.299 165 F C 1.067 176.901 175.800 0.057 0.000 1.097 165 F CA 1.039 59.066 58.000 0.046 0.000 1.264 165 F CB 0.287 39.304 39.000 0.029 0.000 1.001 165 F HN 0.292 nan 8.300 nan 0.000 0.479 166 C N 2.597 122.033 119.300 0.226 0.000 2.386 166 C HA 0.502 4.962 4.460 0.001 0.000 0.318 166 C C -2.408 172.650 174.990 0.115 0.000 1.128 166 C CA -2.384 56.727 59.018 0.154 0.000 1.438 166 C CB -0.318 27.502 27.740 0.134 0.000 1.987 166 C HN -0.046 nan 8.230 nan 0.000 0.426 167 P HA 0.606 nan 4.420 nan 0.000 0.282 167 P C -0.206 177.130 177.300 0.059 0.000 1.259 167 P CA 0.107 63.232 63.100 0.042 0.000 0.826 167 P CB 1.146 32.831 31.700 -0.025 0.000 1.064 168 E N -0.269 119.958 120.200 0.044 0.000 1.744 168 E HA 0.030 4.381 4.350 0.001 0.000 0.249 168 E C 0.159 176.795 176.600 0.061 0.000 1.063 168 E CA -0.346 56.091 56.400 0.062 0.000 1.656 168 E CB -0.756 28.990 29.700 0.077 0.000 3.914 168 E HN 0.265 nan 8.360 nan 0.000 0.920 169 L N 0.018 121.274 121.223 0.055 0.000 2.745 169 L HA 0.491 4.832 4.340 0.001 0.000 0.150 169 L C -1.018 175.876 176.870 0.040 0.000 1.396 169 L CA 1.311 56.181 54.840 0.050 0.000 0.966 169 L CB 0.313 42.405 42.059 0.055 0.000 1.900 169 L HN 0.322 nan 8.230 nan 0.000 0.512 170 N N 1.538 120.262 118.700 0.040 0.000 2.924 170 N HA -0.126 4.615 4.740 0.001 0.000 0.246 170 N C -0.443 175.098 175.510 0.052 0.000 1.120 170 N CA 0.954 54.030 53.050 0.043 0.000 0.691 170 N CB -0.877 37.634 38.487 0.040 0.000 1.036 170 N HN 0.776 nan 8.380 nan 0.000 0.557 171 E N -0.403 119.844 120.200 0.079 0.000 2.415 171 E HA 0.346 4.697 4.350 0.001 0.000 0.262 171 E C -0.363 176.308 176.600 0.117 0.000 1.038 171 E CA -0.017 56.473 56.400 0.151 0.000 0.921 171 E CB 1.498 31.341 29.700 0.238 0.000 0.950 171 E HN 0.041 nan 8.360 nan 0.000 0.438 172 V N 2.736 122.703 119.914 0.089 0.000 2.950 172 V HA 0.228 4.349 4.120 0.001 0.000 0.295 172 V C -0.805 175.197 176.094 -0.153 0.000 1.297 172 V CA -0.444 61.843 62.300 -0.022 0.000 0.962 172 V CB 1.986 33.779 31.823 -0.049 0.000 1.081 172 V HN 0.998 nan 8.190 nan 0.000 0.432 173 N N 2.716 121.230 118.700 -0.309 0.000 2.216 173 N HA 0.219 4.959 4.740 0.001 0.000 0.282 173 N C -1.896 173.343 175.510 -0.451 0.000 0.914 173 N CA 0.418 53.276 53.050 -0.320 0.000 0.805 173 N CB 0.477 38.891 38.487 -0.123 0.000 1.883 173 N HN 0.622 nan 8.380 nan 0.000 0.871 174 P HA 0.382 nan 4.420 nan 0.000 0.342 174 P C 0.755 177.954 177.300 -0.167 0.000 1.384 174 P CA 1.047 63.992 63.100 -0.259 0.000 0.837 174 P CB -0.147 31.393 31.700 -0.266 0.000 2.025 175 G N -1.825 106.887 108.800 -0.146 0.000 2.328 175 G HA2 -0.212 3.749 3.960 0.001 0.000 0.256 175 G HA3 -0.212 3.749 3.960 0.001 0.000 0.256 175 G C 0.308 175.154 174.900 -0.091 0.000 1.014 175 G CA 0.796 45.833 45.100 -0.105 0.000 0.620 175 G HN 0.742 nan 8.290 nan 0.000 0.530 176 E N -0.541 119.599 120.200 -0.099 0.000 2.359 176 E HA 0.730 5.081 4.350 0.001 0.000 0.266 176 E C 1.051 177.596 176.600 -0.091 0.000 0.920 176 E CA 0.121 56.473 56.400 -0.080 0.000 0.788 176 E CB 1.439 31.103 29.700 -0.061 0.000 1.279 176 E HN 0.397 nan 8.360 nan 0.000 0.438 177 T N -1.187 113.324 114.554 -0.072 0.000 3.040 177 T HA 0.077 4.428 4.350 0.001 0.000 0.266 177 T C 0.184 174.841 174.700 -0.071 0.000 1.005 177 T CA -0.500 61.557 62.100 -0.071 0.000 0.906 177 T CB 0.004 68.844 68.868 -0.047 0.000 1.082 177 T HN 0.373 nan 8.240 nan 0.000 0.531 178 Q N 1.952 121.709 119.800 -0.072 0.000 2.337 178 Q HA 0.101 4.442 4.340 0.001 0.000 0.270 178 Q C -0.669 175.233 176.000 -0.162 0.000 1.002 178 Q CA 0.374 56.133 55.803 -0.073 0.000 0.888 178 Q CB 0.183 28.894 28.738 -0.046 0.000 1.222 178 Q HN 0.390 nan 8.270 nan 0.000 0.400 179 D N 0.923 121.200 120.400 -0.205 0.000 2.837 179 D HA -0.144 4.497 4.640 0.001 0.000 0.230 179 D C -0.427 175.277 176.300 -0.994 0.000 1.152 179 D CA 1.618 55.228 54.000 -0.651 0.000 0.736 179 D CB -1.488 39.005 40.800 -0.512 0.000 1.084 179 D HN 0.858 nan 8.370 nan 0.000 0.429 180 T N -4.066 110.245 114.554 -0.404 0.000 2.942 180 T HA 0.743 5.094 4.350 0.001 0.000 0.289 180 T C 0.022 174.808 174.700 0.143 0.000 1.044 180 T CA -0.269 61.714 62.100 -0.194 0.000 1.023 180 T CB 3.332 72.137 68.868 -0.105 0.000 1.123 180 T HN 0.049 nan 8.240 nan 0.000 0.512 181 S N -0.428 115.398 115.700 0.211 0.000 2.800 181 S HA 0.830 5.301 4.470 0.001 0.000 0.293 181 S C -1.131 173.569 174.600 0.167 0.000 1.209 181 S CA -0.165 58.163 58.200 0.213 0.000 0.884 181 S CB 1.135 64.500 63.200 0.275 0.000 1.244 181 S HN 1.498 nan 8.310 nan 0.000 0.540 182 T N -1.196 113.431 114.554 0.121 0.000 2.901 182 T HA 0.776 5.126 4.350 0.001 0.000 0.293 182 T C 1.116 175.858 174.700 0.071 0.000 1.084 182 T CA -0.043 62.124 62.100 0.113 0.000 1.008 182 T CB 1.075 69.964 68.868 0.034 0.000 1.170 182 T HN 0.996 nan 8.240 nan 0.000 0.509 183 A N 1.272 124.133 122.820 0.067 0.000 1.865 183 A HA -0.066 4.255 4.320 0.001 0.000 0.217 183 A C 2.405 180.009 177.584 0.034 0.000 1.191 183 A CA 1.922 53.992 52.037 0.055 0.000 0.623 183 A CB -1.011 18.032 19.000 0.072 0.000 0.826 183 A HN 0.953 nan 8.150 nan 0.000 0.444 184 R N -0.595 119.805 120.500 -0.166 0.000 2.112 184 R HA -0.241 4.100 4.340 0.001 0.000 0.242 184 R C 2.353 178.513 176.300 -0.234 0.000 1.137 184 R CA 1.925 57.699 56.100 -0.543 0.000 0.944 184 R CB -0.474 29.401 30.300 -0.709 0.000 0.857 184 R HN 0.500 nan 8.270 nan 0.000 0.435 185 A N 0.611 123.355 122.820 -0.127 0.000 1.898 185 A HA -0.098 4.223 4.320 0.001 0.000 0.216 185 A C 2.235 179.811 177.584 -0.014 0.000 1.181 185 A CA 1.115 53.114 52.037 -0.063 0.000 0.620 185 A CB -0.446 18.535 19.000 -0.032 0.000 0.819 185 A HN 0.329 nan 8.150 nan 0.000 0.442 186 L N -0.098 121.133 121.223 0.014 0.000 2.083 186 L HA -0.159 4.182 4.340 0.001 0.000 0.209 186 L C 2.687 179.583 176.870 0.044 0.000 1.083 186 L CA 1.444 56.301 54.840 0.029 0.000 0.752 186 L CB -0.703 41.378 42.059 0.037 0.000 0.899 186 L HN 0.439 nan 8.230 nan 0.000 0.433 187 V N -2.473 117.486 119.914 0.075 0.000 2.427 187 V HA -0.201 3.920 4.120 0.001 0.000 0.248 187 V C 2.254 178.394 176.094 0.077 0.000 1.051 187 V CA 2.329 64.694 62.300 0.108 0.000 1.048 187 V CB -0.568 31.395 31.823 0.232 0.000 0.666 187 V HN 0.404 nan 8.190 nan 0.000 0.456 188 T N 0.772 115.354 114.554 0.046 0.000 2.737 188 T HA -0.095 4.256 4.350 0.001 0.000 0.265 188 T C 2.113 176.799 174.700 -0.023 0.000 1.038 188 T CA 1.971 64.077 62.100 0.009 0.000 1.144 188 T CB -0.396 68.451 68.868 -0.035 0.000 0.866 188 T HN 0.620 nan 8.240 nan 0.000 0.434 189 S N 1.319 117.008 115.700 -0.019 0.000 2.383 189 S HA 0.081 4.551 4.470 0.001 0.000 0.227 189 S C 1.951 176.587 174.600 0.060 0.000 1.026 189 S CA 0.523 58.709 58.200 -0.023 0.000 0.981 189 S CB -0.463 62.753 63.200 0.028 0.000 0.818 189 S HN 0.322 nan 8.310 nan 0.000 0.472 190 L N 1.495 122.771 121.223 0.088 0.000 2.017 190 L HA -0.135 4.206 4.340 0.001 0.000 0.208 190 L C 2.749 179.675 176.870 0.093 0.000 1.073 190 L CA 1.527 56.440 54.840 0.123 0.000 0.745 190 L CB -0.310 41.793 42.059 0.073 0.000 0.894 190 L HN 0.289 nan 8.230 nan 0.000 0.432 191 R N -0.242 120.278 120.500 0.034 0.000 2.096 191 R HA -0.178 4.163 4.340 0.001 0.000 0.235 191 R C 2.180 178.475 176.300 -0.008 0.000 1.127 191 R CA 1.389 57.495 56.100 0.010 0.000 0.968 191 R CB -0.231 30.069 30.300 -0.001 0.000 0.861 191 R HN 0.461 nan 8.270 nan 0.000 0.440 192 A N 0.391 123.165 122.820 -0.076 0.000 1.902 192 A HA -0.146 4.175 4.320 0.001 0.000 0.217 192 A C 1.876 179.336 177.584 -0.207 0.000 1.181 192 A CA 1.259 53.182 52.037 -0.190 0.000 0.623 192 A CB -0.619 18.186 19.000 -0.324 0.000 0.818 192 A HN 0.356 nan 8.150 nan 0.000 0.443 193 F N -0.200 119.758 119.950 0.015 0.000 2.128 193 F HA 0.068 4.596 4.527 0.001 0.000 0.295 193 F C 2.764 178.587 175.800 0.038 0.000 1.100 193 F CA 0.983 58.997 58.000 0.024 0.000 1.260 193 F CB -0.635 38.380 39.000 0.025 0.000 1.009 193 F HN 0.241 nan 8.300 nan 0.000 0.476 194 A N -1.256 121.697 122.820 0.223 0.000 2.021 194 A HA 0.100 4.421 4.320 0.001 0.000 0.216 194 A C 1.736 179.404 177.584 0.140 0.000 1.163 194 A CA 1.226 53.369 52.037 0.176 0.000 0.676 194 A CB -0.181 18.913 19.000 0.158 0.000 0.818 194 A HN 0.284 nan 8.150 nan 0.000 0.453 195 L N -1.675 119.606 121.223 0.095 0.000 2.806 195 L HA 0.323 4.664 4.340 0.001 0.000 0.242 195 L C 1.242 178.139 176.870 0.045 0.000 1.068 195 L CA 0.650 55.535 54.840 0.074 0.000 0.923 195 L CB -0.621 41.461 42.059 0.037 0.000 1.364 195 L HN 0.346 nan 8.230 nan 0.000 0.511 196 E N -0.369 119.844 120.200 0.021 0.000 3.400 196 E HA 0.095 4.445 4.350 0.001 0.000 0.416 196 E C -0.150 176.452 176.600 0.004 0.000 0.439 196 E CA -0.222 56.178 56.400 -0.000 0.000 2.569 196 E CB 0.459 30.141 29.700 -0.030 0.000 2.190 196 E HN -0.036 nan 8.360 nan 0.000 0.497 197 D N -0.554 119.836 120.400 -0.017 0.000 2.479 197 D HA 0.078 4.719 4.640 0.001 0.000 0.218 197 D C 0.502 176.798 176.300 -0.006 0.000 1.177 197 D CA 0.088 54.086 54.000 -0.004 0.000 0.830 197 D CB 0.513 41.307 40.800 -0.010 0.000 1.014 197 D HN 0.034 nan 8.370 nan 0.000 0.503 198 K N 0.019 120.398 120.400 -0.034 0.000 2.439 198 K HA 0.117 4.438 4.320 0.001 0.000 0.197 198 K C 0.806 177.470 176.600 0.105 0.000 1.041 198 K CA 0.292 56.557 56.287 -0.036 0.000 0.970 198 K CB 0.890 33.225 32.500 -0.276 0.000 0.773 198 K HN 0.225 nan 8.250 nan 0.000 0.479 199 L N 2.042 123.343 121.223 0.131 0.000 2.333 199 L HA 0.342 4.683 4.340 0.001 0.000 0.269 199 L C -2.365 174.551 176.870 0.076 0.000 1.010 199 L CA -2.306 52.615 54.840 0.135 0.000 0.818 199 L CB 2.004 44.168 42.059 0.176 0.000 1.306 199 L HN -0.151 nan 8.230 nan 0.000 0.430 200 P HA 0.102 nan 4.420 nan 0.000 0.280 200 P C 0.503 177.819 177.300 0.027 0.000 1.244 200 P CA -0.448 62.673 63.100 0.035 0.000 0.784 200 P CB 1.296 33.013 31.700 0.028 0.000 0.913 201 S N 2.277 117.988 115.700 0.018 0.000 2.400 201 S HA -0.299 4.172 4.470 0.001 0.000 0.234 201 S C 1.402 175.998 174.600 -0.006 0.000 1.049 201 S CA 1.744 59.950 58.200 0.010 0.000 1.039 201 S CB -1.104 62.098 63.200 0.004 0.000 0.856 201 S HN 0.547 nan 8.310 nan 0.000 0.465 202 E N 1.331 121.524 120.200 -0.012 0.000 2.106 202 E HA -0.038 4.313 4.350 0.001 0.000 0.192 202 E C 2.261 178.836 176.600 -0.043 0.000 0.984 202 E CA 1.098 57.479 56.400 -0.032 0.000 0.806 202 E CB -0.100 29.583 29.700 -0.028 0.000 0.750 202 E HN 0.638 nan 8.360 nan 0.000 0.458 203 K N 0.544 120.935 120.400 -0.016 0.000 2.155 203 K HA -0.049 4.272 4.320 0.001 0.000 0.203 203 K C 2.196 178.792 176.600 -0.006 0.000 1.052 203 K CA 0.483 56.763 56.287 -0.011 0.000 0.948 203 K CB -0.025 32.491 32.500 0.026 0.000 0.728 203 K HN -0.028 nan 8.250 nan 0.000 0.448 204 R N 1.926 122.437 120.500 0.018 0.000 2.096 204 R HA -0.162 4.179 4.340 0.001 0.000 0.235 204 R C 1.667 177.965 176.300 -0.003 0.000 1.127 204 R CA 1.510 57.635 56.100 0.042 0.000 0.968 204 R CB 0.041 30.378 30.300 0.061 0.000 0.861 204 R HN 0.215 nan 8.270 nan 0.000 0.440 205 E N 0.401 120.572 120.200 -0.049 0.000 2.097 205 E HA -0.232 4.119 4.350 0.001 0.000 0.196 205 E C 2.023 178.495 176.600 -0.215 0.000 1.000 205 E CA 1.709 58.045 56.400 -0.106 0.000 0.804 205 E CB -0.125 29.507 29.700 -0.112 0.000 0.740 205 E HN 0.367 nan 8.360 nan 0.000 0.454 206 L N 0.225 121.265 121.223 -0.304 0.000 2.017 206 L HA -0.204 4.137 4.340 0.001 0.000 0.208 206 L C 2.551 179.039 176.870 -0.638 0.000 1.073 206 L CA 0.563 54.991 54.840 -0.686 0.000 0.745 206 L CB -0.455 41.176 42.059 -0.713 0.000 0.894 206 L HN 0.205 nan 8.230 nan 0.000 0.432 207 L N 0.182 121.321 121.223 -0.140 0.000 1.994 207 L HA -0.202 4.139 4.340 0.001 0.000 0.208 207 L C 2.369 179.320 176.870 0.135 0.000 1.071 207 L CA 1.766 56.700 54.840 0.156 0.000 0.745 207 L CB -0.340 41.812 42.059 0.156 0.000 0.892 207 L HN 0.037 nan 8.230 nan 0.000 0.431 208 I N -0.139 120.473 120.570 0.070 0.000 2.208 208 I HA -0.320 3.850 4.170 0.001 0.000 0.245 208 I C 2.205 178.340 176.117 0.029 0.000 1.097 208 I CA 1.905 63.267 61.300 0.103 0.000 1.363 208 I CB -0.372 37.694 38.000 0.110 0.000 1.051 208 I HN 0.478 nan 8.210 nan 0.000 0.413 209 D N -0.180 120.155 120.400 -0.109 0.000 2.097 209 D HA -0.235 4.406 4.640 0.001 0.000 0.197 209 D C 2.055 178.337 176.300 -0.030 0.000 0.984 209 D CA 1.255 55.167 54.000 -0.147 0.000 0.826 209 D CB -0.114 40.521 40.800 -0.275 0.000 0.973 209 D HN 0.234 nan 8.370 nan 0.000 0.460 210 W N 0.712 122.023 121.300 0.018 0.000 2.317 210 W HA -0.180 4.481 4.660 0.001 0.000 0.318 210 W C 2.395 178.929 176.519 0.026 0.000 1.227 210 W CA 0.815 58.173 57.345 0.021 0.000 1.269 210 W CB -1.178 28.292 29.460 0.018 0.000 1.155 210 W HN 0.222 nan 8.180 nan 0.000 0.484 211 M N -0.108 119.663 119.600 0.285 0.000 2.175 211 M HA -0.175 4.306 4.480 0.001 0.000 0.264 211 M C 2.014 178.410 176.300 0.161 0.000 1.063 211 M CA 1.511 56.927 55.300 0.193 0.000 1.119 211 M CB -0.648 32.064 32.600 0.187 0.000 1.377 211 M HN -0.112 nan 8.290 nan 0.000 0.415 212 K N 0.280 120.769 120.400 0.149 0.000 2.152 212 K HA -0.130 4.191 4.320 0.001 0.000 0.206 212 K C 1.197 177.846 176.600 0.082 0.000 1.048 212 K CA 1.113 57.466 56.287 0.110 0.000 0.933 212 K CB -0.081 32.435 32.500 0.027 0.000 0.721 212 K HN 0.386 nan 8.250 nan 0.000 0.447 213 R N 1.066 121.621 120.500 0.090 0.000 2.609 213 R HA 0.090 4.431 4.340 0.001 0.000 0.326 213 R C -0.199 176.131 176.300 0.049 0.000 1.090 213 R CA -0.409 55.733 56.100 0.070 0.000 1.072 213 R CB -0.093 30.259 30.300 0.086 0.000 1.330 213 R HN 0.072 nan 8.270 nan 0.000 0.572 214 N N 1.722 120.449 118.700 0.046 0.000 2.357 214 N HA -0.098 4.643 4.740 0.001 0.000 0.257 214 N C 1.206 176.671 175.510 -0.075 0.000 1.250 214 N CA 0.651 53.693 53.050 -0.013 0.000 0.862 214 N CB 1.099 39.593 38.487 0.011 0.000 1.066 214 N HN 0.175 nan 8.380 nan 0.000 0.468 215 T N -1.378 113.058 114.554 -0.197 0.000 3.067 215 T HA -0.056 4.295 4.350 0.001 0.000 0.257 215 T C 1.426 176.045 174.700 -0.135 0.000 1.105 215 T CA 1.069 63.029 62.100 -0.232 0.000 1.104 215 T CB -0.460 68.097 68.868 -0.517 0.000 0.925 215 T HN 0.556 nan 8.240 nan 0.000 0.498 216 T N -2.026 112.469 114.554 -0.099 0.000 3.107 216 T HA 0.368 4.719 4.350 0.001 0.000 0.249 216 T C 1.673 176.361 174.700 -0.020 0.000 1.096 216 T CA 0.356 62.433 62.100 -0.039 0.000 1.012 216 T CB -0.053 68.807 68.868 -0.013 0.000 0.977 216 T HN 0.417 nan 8.240 nan 0.000 0.527 217 G N 0.591 109.380 108.800 -0.019 0.000 3.651 217 G HA2 0.217 4.178 3.960 0.001 0.000 0.279 217 G HA3 0.217 4.178 3.960 0.001 0.000 0.279 217 G C 0.551 175.448 174.900 -0.005 0.000 1.024 217 G CA -0.248 44.845 45.100 -0.012 0.000 0.813 217 G HN 0.265 nan 8.290 nan 0.000 0.518 218 D N 1.828 122.227 120.400 -0.001 0.000 2.172 218 D HA -0.161 4.479 4.640 0.001 0.000 0.196 218 D C 2.390 178.691 176.300 0.002 0.000 0.999 218 D CA 1.486 55.489 54.000 0.005 0.000 0.856 218 D CB 0.032 40.837 40.800 0.008 0.000 0.934 218 D HN 0.392 nan 8.370 nan 0.000 0.453 219 A N -0.993 121.828 122.820 0.002 0.000 2.275 219 A HA 0.231 4.552 4.320 0.001 0.000 0.212 219 A C 1.088 178.662 177.584 -0.018 0.000 1.201 219 A CA 0.074 52.112 52.037 0.001 0.000 0.843 219 A CB 0.112 19.123 19.000 0.020 0.000 0.873 219 A HN 0.035 nan 8.150 nan 0.000 0.492 220 L N -1.657 119.550 121.223 -0.027 0.000 2.665 220 L HA 0.442 4.783 4.340 0.001 0.000 0.201 220 L C 1.927 178.770 176.870 -0.044 0.000 1.805 220 L CA -0.088 54.723 54.840 -0.049 0.000 3.015 220 L CB -0.942 41.081 42.059 -0.061 0.000 2.866 220 L HN 0.165 nan 8.230 nan 0.000 0.765 221 I N -0.051 120.494 120.570 -0.042 0.000 2.143 221 I HA -0.396 3.775 4.170 0.001 0.000 0.245 221 I C 2.551 178.657 176.117 -0.018 0.000 1.068 221 I CA 1.688 62.969 61.300 -0.031 0.000 1.326 221 I CB -0.346 37.641 38.000 -0.022 0.000 1.028 221 I HN 0.430 nan 8.210 nan 0.000 0.412 222 R N 0.465 120.964 120.500 -0.003 0.000 2.152 222 R HA -0.089 4.251 4.340 0.001 0.000 0.232 222 R C 2.257 178.551 176.300 -0.010 0.000 1.117 222 R CA 1.214 57.320 56.100 0.011 0.000 0.981 222 R CB -0.367 29.949 30.300 0.026 0.000 0.870 222 R HN 0.406 nan 8.270 nan 0.000 0.451 223 A N 0.275 123.082 122.820 -0.021 0.000 2.168 223 A HA 0.040 4.361 4.320 0.001 0.000 0.215 223 A C 1.771 179.324 177.584 -0.052 0.000 1.152 223 A CA 1.193 53.212 52.037 -0.030 0.000 0.716 223 A CB -0.061 18.925 19.000 -0.023 0.000 0.794 223 A HN 0.405 nan 8.150 nan 0.000 0.465 224 G N -1.322 107.438 108.800 -0.065 0.000 3.575 224 G HA2 0.447 4.408 3.960 0.001 0.000 0.273 224 G HA3 0.447 4.408 3.960 0.001 0.000 0.273 224 G C -0.324 174.492 174.900 -0.140 0.000 1.053 224 G CA 0.158 45.205 45.100 -0.089 0.000 0.803 224 G HN 0.204 nan 8.290 nan 0.000 0.528 225 V N 0.862 120.681 119.914 -0.158 0.000 2.876 225 V HA 0.525 4.646 4.120 0.001 0.000 0.312 225 V C -2.232 173.671 176.094 -0.318 0.000 1.085 225 V CA -1.665 60.467 62.300 -0.281 0.000 0.945 225 V CB 3.212 34.950 31.823 -0.140 0.000 1.017 225 V HN 0.059 nan 8.190 nan 0.000 0.428 226 P HA 0.289 nan 4.420 nan 0.000 0.274 226 P C -1.072 176.163 177.300 -0.108 0.000 1.237 226 P CA -0.509 62.385 63.100 -0.345 0.000 0.793 226 P CB 0.350 31.803 31.700 -0.412 0.000 0.977 227 D N 0.112 120.519 120.400 0.012 0.000 2.506 227 D HA 0.268 4.909 4.640 0.001 0.000 0.234 227 D C 1.606 178.044 176.300 0.231 0.000 1.143 227 D CA 1.867 55.928 54.000 0.101 0.000 0.871 227 D CB -0.071 40.771 40.800 0.070 0.000 1.190 227 D HN 0.700 nan 8.370 nan 0.000 0.459 228 G N 1.032 109.970 108.800 0.231 0.000 2.217 228 G HA2 -0.254 3.707 3.960 0.001 0.000 0.246 228 G HA3 -0.254 3.707 3.960 0.001 0.000 0.246 228 G C -0.305 174.777 174.900 0.303 0.000 0.990 228 G CA -0.329 44.908 45.100 0.229 0.000 0.627 228 G HN 0.378 nan 8.290 nan 0.000 0.522 229 W N 2.766 124.100 121.300 0.057 0.000 2.433 229 W HA 0.672 5.332 4.660 0.001 0.000 0.331 229 W C 0.640 177.233 176.519 0.123 0.000 1.110 229 W CA -1.351 56.049 57.345 0.092 0.000 1.450 229 W CB 0.072 29.576 29.460 0.072 0.000 1.348 229 W HN 0.231 nan 8.180 nan 0.000 0.415 230 E N 1.162 121.551 120.200 0.315 0.000 2.568 230 E HA 0.121 4.472 4.350 0.001 0.000 0.262 230 E C -0.525 176.357 176.600 0.470 0.000 0.961 230 E CA 0.571 57.152 56.400 0.303 0.000 0.945 230 E CB 0.617 30.424 29.700 0.178 0.000 0.924 230 E HN 0.121 nan 8.360 nan 0.000 0.467 231 V N 2.358 122.488 119.914 0.360 0.000 2.638 231 V HA 0.559 4.680 4.120 0.001 0.000 0.306 231 V C -0.509 175.788 176.094 0.339 0.000 1.052 231 V CA -0.844 61.655 62.300 0.332 0.000 0.885 231 V CB 1.875 33.810 31.823 0.186 0.000 0.999 231 V HN 0.729 nan 8.190 nan 0.000 0.424 232 A N 4.133 127.186 122.820 0.389 0.000 2.271 232 A HA 0.823 5.144 4.320 0.001 0.000 0.317 232 A C -0.585 177.087 177.584 0.146 0.000 1.245 232 A CA -0.410 51.799 52.037 0.288 0.000 0.857 232 A CB 0.573 19.821 19.000 0.412 0.000 1.175 232 A HN 0.925 nan 8.150 nan 0.000 0.512 233 D N 1.644 122.109 120.400 0.108 0.000 2.596 233 D HA 0.586 5.227 4.640 0.001 0.000 0.234 233 D C -1.250 175.078 176.300 0.046 0.000 1.181 233 D CA -0.619 53.417 54.000 0.060 0.000 0.856 233 D CB 1.944 42.767 40.800 0.038 0.000 1.498 233 D HN 0.220 nan 8.370 nan 0.000 0.446 234 K N 0.694 121.109 120.400 0.025 0.000 2.507 234 K HA 0.409 4.730 4.320 0.001 0.000 0.251 234 K C -0.797 175.800 176.600 -0.004 0.000 0.943 234 K CA -0.400 55.895 56.287 0.012 0.000 0.794 234 K CB 1.693 34.200 32.500 0.011 0.000 1.188 234 K HN 0.596 nan 8.250 nan 0.000 0.428 235 T N -0.172 114.375 114.554 -0.011 0.000 2.927 235 T HA 0.876 5.227 4.350 0.001 0.000 0.281 235 T C 0.262 174.947 174.700 -0.024 0.000 0.998 235 T CA -0.629 61.451 62.100 -0.033 0.000 1.019 235 T CB 1.600 70.440 68.868 -0.046 0.000 1.061 235 T HN 0.583 nan 8.240 nan 0.000 0.518 236 G N -0.837 107.930 108.800 -0.054 0.000 2.704 236 G HA2 0.737 4.698 3.960 0.001 0.000 0.293 236 G HA3 0.737 4.698 3.960 0.001 0.000 0.293 236 G C -1.637 173.202 174.900 -0.102 0.000 1.421 236 G CA -0.630 44.451 45.100 -0.031 0.000 0.870 236 G HN 1.130 nan 8.290 nan 0.000 0.492 237 A N -0.598 122.186 122.820 -0.060 0.000 2.486 237 A HA 1.077 5.398 4.320 0.001 0.000 0.300 237 A C -0.198 177.407 177.584 0.035 0.000 1.048 237 A CA 0.161 52.149 52.037 -0.081 0.000 0.696 237 A CB 1.662 20.622 19.000 -0.066 0.000 1.278 237 A HN 2.454 nan 8.150 nan 0.000 0.405 241 Y N 0.303 120.639 120.300 0.059 0.000 3.396 241 Y HA -0.143 4.408 4.550 0.001 0.000 0.214 241 Y C 1.566 177.527 175.900 0.102 0.000 1.203 241 Y CA 1.488 59.628 58.100 0.067 0.000 1.401 241 Y CB -1.943 36.547 38.460 0.051 0.000 1.409 241 Y HN 2.116 nan 8.280 nan 0.000 0.594 242 G N 0.501 109.426 108.800 0.208 0.000 2.450 242 G HA2 -0.330 3.631 3.960 0.001 0.000 0.302 242 G HA3 -0.330 3.631 3.960 0.001 0.000 0.302 242 G C 0.292 175.344 174.900 0.252 0.000 0.957 242 G CA 0.656 45.909 45.100 0.256 0.000 1.005 242 G HN 0.573 nan 8.290 nan 0.000 0.514 243 T N -0.051 114.630 114.554 0.212 0.000 2.853 243 T HA 0.422 4.773 4.350 0.001 0.000 0.298 243 T C 0.539 175.223 174.700 -0.026 0.000 0.978 243 T CA 0.339 62.518 62.100 0.132 0.000 1.152 243 T CB 1.215 70.170 68.868 0.145 0.000 0.914 243 T HN 0.567 nan 8.240 nan 0.000 0.539 244 R N 3.238 123.664 120.500 -0.123 0.000 2.518 244 R HA 0.387 4.728 4.340 0.001 0.000 0.296 244 R C -1.517 174.643 176.300 -0.233 0.000 1.080 244 R CA -0.631 55.270 56.100 -0.332 0.000 0.922 244 R CB 0.384 30.387 30.300 -0.496 0.000 1.184 244 R HN 0.522 nan 8.270 nan 0.000 0.445 245 N N 1.937 120.517 118.700 -0.201 0.000 2.262 245 N HA 0.421 5.162 4.740 0.001 0.000 0.295 245 N C -1.702 173.735 175.510 -0.122 0.000 1.161 245 N CA -0.677 52.281 53.050 -0.153 0.000 0.767 245 N CB 2.191 40.622 38.487 -0.093 0.000 1.499 245 N HN 0.509 nan 8.380 nan 0.000 0.476 246 D N 0.583 120.921 120.400 -0.103 0.000 2.990 246 D HA 0.474 5.115 4.640 0.001 0.000 0.227 246 D C -1.028 175.243 176.300 -0.050 0.000 1.249 246 D CA -0.495 53.464 54.000 -0.069 0.000 0.891 246 D CB 1.476 42.235 40.800 -0.070 0.000 1.647 246 D HN 0.506 nan 8.370 nan 0.000 0.530 247 I N -0.030 120.525 120.570 -0.025 0.000 2.509 247 I HA 0.992 5.163 4.170 0.001 0.000 0.293 247 I C -1.108 175.006 176.117 -0.004 0.000 1.020 247 I CA -0.759 60.533 61.300 -0.013 0.000 1.088 247 I CB 1.971 39.971 38.000 0.000 0.000 1.267 247 I HN 0.426 nan 8.210 nan 0.000 0.430 248 A N 5.736 128.548 122.820 -0.013 0.000 2.609 248 A HA 0.848 5.169 4.320 0.001 0.000 0.291 248 A C -1.352 176.190 177.584 -0.070 0.000 1.096 248 A CA -0.667 51.360 52.037 -0.015 0.000 0.684 248 A CB 1.549 20.546 19.000 -0.006 0.000 1.282 248 A HN 0.723 nan 8.150 nan 0.000 0.412 249 I N 0.371 120.868 120.570 -0.123 0.000 2.493 249 I HA 0.613 4.784 4.170 0.001 0.000 0.298 249 I C -0.793 175.076 176.117 -0.413 0.000 0.998 249 I CA -0.385 60.688 61.300 -0.379 0.000 1.137 249 I CB 1.881 39.549 38.000 -0.553 0.000 1.310 249 I HN 0.470 nan 8.210 nan 0.000 0.445 250 I N 4.331 124.618 120.570 -0.472 0.000 2.512 250 I HA 0.273 4.444 4.170 0.001 0.000 0.287 250 I C -1.146 174.830 176.117 -0.236 0.000 1.069 250 I CA -0.351 60.884 61.300 -0.110 0.000 1.056 250 I CB 1.501 39.530 38.000 0.048 0.000 1.229 250 I HN 0.402 nan 8.210 nan 0.000 0.429 251 W N 7.119 128.450 121.300 0.051 0.000 2.390 251 W HA 0.409 5.070 4.660 0.001 0.000 0.312 251 W C -2.580 173.826 176.519 -0.189 0.000 1.123 251 W CA -1.456 55.860 57.345 -0.049 0.000 1.202 251 W CB 1.655 31.080 29.460 -0.057 0.000 1.251 251 W HN 0.127 nan 8.180 nan 0.000 0.511 255 K N 1.243 121.523 120.400 -0.200 0.000 2.281 255 K HA 0.663 4.984 4.320 0.001 0.000 0.272 255 K C 0.033 176.562 176.600 -0.118 0.000 1.048 255 K CA 0.069 56.284 56.287 -0.120 0.000 0.898 255 K CB 1.412 33.863 32.500 -0.083 0.000 1.128 255 K HN 0.645 nan 8.250 nan 0.000 0.460 256 G N 2.097 110.855 108.800 -0.070 0.000 2.359 256 G HA2 -0.072 3.889 3.960 0.001 0.000 0.303 256 G HA3 -0.072 3.889 3.960 0.001 0.000 0.303 256 G C -1.850 173.043 174.900 -0.012 0.000 1.293 256 G CA -0.997 44.074 45.100 -0.048 0.000 0.964 256 G HN 0.513 nan 8.290 nan 0.000 0.531 257 D N 2.023 122.411 120.400 -0.021 0.000 2.345 257 D HA 0.463 5.104 4.640 0.001 0.000 0.247 257 D C -1.581 174.668 176.300 -0.086 0.000 1.108 257 D CA -0.446 53.542 54.000 -0.021 0.000 0.894 257 D CB 1.194 41.979 40.800 -0.024 0.000 1.203 257 D HN 0.223 nan 8.370 nan 0.000 0.430 258 P HA -0.037 nan 4.420 nan 0.000 0.267 258 P C -0.400 176.739 177.300 -0.269 0.000 1.201 258 P CA -0.168 62.684 63.100 -0.412 0.000 0.775 258 P CB 0.573 31.869 31.700 -0.673 0.000 0.854 259 V N 2.942 122.692 119.914 -0.273 0.000 2.427 259 V HA 0.291 4.412 4.120 0.001 0.000 0.286 259 V C 0.466 176.432 176.094 -0.214 0.000 1.034 259 V CA -0.653 61.538 62.300 -0.182 0.000 0.893 259 V CB 1.803 33.572 31.823 -0.090 0.000 0.982 259 V HN 0.445 nan 8.190 nan 0.000 0.452 260 V N 7.270 127.087 119.914 -0.161 0.000 2.459 260 V HA 0.850 4.971 4.120 0.001 0.000 0.295 260 V C -1.113 174.926 176.094 -0.093 0.000 1.029 260 V CA -0.469 61.755 62.300 -0.126 0.000 0.874 260 V CB 1.493 33.258 31.823 -0.098 0.000 0.985 260 V HN 0.779 nan 8.190 nan 0.000 0.438 261 L N 6.171 127.354 121.223 -0.067 0.000 2.422 261 L HA 1.018 5.359 4.340 0.001 0.000 0.264 261 L C -0.480 176.379 176.870 -0.019 0.000 0.984 261 L CA -0.044 54.762 54.840 -0.058 0.000 0.819 261 L CB 1.902 43.922 42.059 -0.065 0.000 1.330 261 L HN 1.054 nan 8.230 nan 0.000 0.410 262 A N 4.028 126.849 122.820 0.002 0.000 2.371 262 A HA 0.850 5.170 4.320 0.001 0.000 0.311 262 A C -1.587 175.962 177.584 -0.059 0.000 1.068 262 A CA -0.546 51.483 52.037 -0.013 0.000 0.744 262 A CB 1.829 20.841 19.000 0.020 0.000 1.239 262 A HN 0.621 nan 8.150 nan 0.000 0.435 263 V N 3.759 123.613 119.914 -0.100 0.000 2.409 263 V HA 0.420 4.541 4.120 0.001 0.000 0.290 263 V C -0.440 175.518 176.094 -0.228 0.000 1.017 263 V CA -0.207 62.002 62.300 -0.152 0.000 0.841 263 V CB 0.990 32.739 31.823 -0.123 0.000 1.003 263 V HN 0.775 nan 8.190 nan 0.000 0.426 264 L N 4.196 125.190 121.223 -0.382 0.000 2.334 264 L HA 0.917 5.258 4.340 0.001 0.000 0.273 264 L C 0.058 176.473 176.870 -0.758 0.000 1.013 264 L CA -0.325 54.133 54.840 -0.636 0.000 0.816 264 L CB 2.236 43.679 42.059 -1.026 0.000 1.278 264 L HN 0.789 nan 8.230 nan 0.000 0.431 265 S N 0.547 115.937 115.700 -0.517 0.000 2.537 265 S HA 0.842 5.313 4.470 0.001 0.000 0.270 265 S C -0.862 173.812 174.600 0.124 0.000 1.142 265 S CA -0.583 57.509 58.200 -0.179 0.000 0.870 265 S CB 2.105 65.248 63.200 -0.095 0.000 1.112 265 S HN 0.749 nan 8.310 nan 0.000 0.466 266 S N 1.421 117.318 115.700 0.328 0.000 2.638 266 S HA 0.819 5.290 4.470 0.001 0.000 0.274 266 S C -0.944 173.803 174.600 0.244 0.000 1.157 266 S CA -1.160 57.220 58.200 0.299 0.000 0.826 266 S CB 1.562 64.962 63.200 0.333 0.000 1.139 266 S HN 0.969 nan 8.310 nan 0.000 0.474 267 R N -0.366 120.278 120.500 0.240 0.000 2.960 267 R HA 0.534 4.874 4.340 0.001 0.000 0.249 267 R C -0.418 176.029 176.300 0.245 0.000 1.192 267 R CA -0.883 55.344 56.100 0.212 0.000 1.035 267 R CB 0.472 30.884 30.300 0.186 0.000 1.234 267 R HN 0.595 nan 8.270 nan 0.000 0.493 268 D N 0.507 121.026 120.400 0.199 0.000 2.333 268 D HA 0.046 4.687 4.640 0.001 0.000 0.208 268 D C -0.398 176.063 176.300 0.268 0.000 0.984 268 D CA 1.119 55.244 54.000 0.210 0.000 0.873 268 D CB 0.445 41.321 40.800 0.126 0.000 0.935 268 D HN 0.123 nan 8.370 nan 0.000 0.521 269 K N 0.573 121.078 120.400 0.175 0.000 2.221 269 K HA 0.200 4.521 4.320 0.001 0.000 0.258 269 K C 0.943 177.409 176.600 -0.223 0.000 0.944 269 K CA -0.509 55.793 56.287 0.024 0.000 0.823 269 K CB 2.551 35.050 32.500 -0.002 0.000 1.113 269 K HN -0.271 nan 8.250 nan 0.000 0.431 270 K N 2.366 122.394 120.400 -0.620 0.000 2.160 270 K HA -0.219 4.102 4.320 0.001 0.000 0.206 270 K C 0.771 177.098 176.600 -0.454 0.000 1.047 270 K CA 2.282 57.923 56.287 -1.076 0.000 0.930 270 K CB 0.169 32.200 32.500 -0.781 0.000 0.720 270 K HN 0.736 nan 8.250 nan 0.000 0.450 271 D N -0.298 119.955 120.400 -0.245 0.000 2.360 271 D HA 0.019 4.660 4.640 0.001 0.000 0.210 271 D C 0.291 176.546 176.300 -0.075 0.000 1.047 271 D CA 0.092 54.014 54.000 -0.131 0.000 0.854 271 D CB -0.106 40.637 40.800 -0.095 0.000 0.936 271 D HN 0.184 nan 8.370 nan 0.000 0.514 272 A N 1.570 124.359 122.820 -0.052 0.000 2.624 272 A HA -0.032 4.289 4.320 0.001 0.000 0.231 272 A C 0.589 178.172 177.584 -0.001 0.000 1.034 272 A CA 0.366 52.405 52.037 0.002 0.000 0.754 272 A CB 0.233 19.269 19.000 0.060 0.000 0.953 272 A HN 0.102 nan 8.150 nan 0.000 0.509 273 K N 0.802 121.184 120.400 -0.030 0.000 2.087 273 K HA 0.490 4.810 4.320 0.001 0.000 0.255 273 K C -0.536 176.040 176.600 -0.041 0.000 0.988 273 K CA -0.174 56.034 56.287 -0.131 0.000 0.915 273 K CB 0.965 33.357 32.500 -0.180 0.000 1.043 273 K HN 0.704 nan 8.250 nan 0.000 0.457 274 Y N -1.852 118.469 120.300 0.036 0.000 2.602 274 Y HA 0.549 5.100 4.550 0.001 0.000 0.330 274 Y C -0.448 175.478 175.900 0.043 0.000 1.114 274 Y CA -1.524 56.601 58.100 0.042 0.000 1.182 274 Y CB 0.943 39.417 38.460 0.024 0.000 1.305 274 Y HN 0.374 nan 8.280 nan 0.000 0.502 275 D N 0.827 121.406 120.400 0.298 0.000 2.471 275 D HA 0.198 4.839 4.640 0.001 0.000 0.245 275 D C -0.193 176.174 176.300 0.111 0.000 1.116 275 D CA -0.327 53.799 54.000 0.209 0.000 0.853 275 D CB 1.155 42.119 40.800 0.274 0.000 1.123 275 D HN 0.666 nan 8.370 nan 0.000 0.540 276 D N 2.394 122.878 120.400 0.140 0.000 2.265 276 D HA -0.174 4.467 4.640 0.001 0.000 0.208 276 D C 1.531 177.781 176.300 -0.085 0.000 0.977 276 D CA 0.803 54.815 54.000 0.020 0.000 0.871 276 D CB 0.417 41.246 40.800 0.049 0.000 0.925 276 D HN 0.310 nan 8.370 nan 0.000 0.485 277 K N 0.770 121.120 120.400 -0.083 0.000 2.147 277 K HA -0.096 4.225 4.320 0.001 0.000 0.205 277 K C 1.889 178.223 176.600 -0.444 0.000 1.049 277 K CA 0.293 56.504 56.287 -0.126 0.000 0.936 277 K CB -0.487 32.083 32.500 0.115 0.000 0.722 277 K HN 0.086 nan 8.250 nan 0.000 0.446 278 L N 0.399 121.100 121.223 -0.871 0.000 2.012 278 L HA -0.160 4.181 4.340 0.001 0.000 0.210 278 L C 1.691 178.320 176.870 -0.401 0.000 1.073 278 L CA 1.680 55.933 54.840 -0.978 0.000 0.748 278 L CB -0.476 41.080 42.059 -0.838 0.000 0.891 278 L HN 0.132 nan 8.230 nan 0.000 0.431 279 I N 0.278 120.687 120.570 -0.268 0.000 2.226 279 I HA -0.215 3.956 4.170 0.001 0.000 0.245 279 I C 2.748 178.792 176.117 -0.122 0.000 1.100 279 I CA 1.441 62.642 61.300 -0.164 0.000 1.374 279 I CB -2.305 35.611 38.000 -0.140 0.000 1.057 279 I HN 0.376 nan 8.210 nan 0.000 0.413 280 A N 0.593 123.341 122.820 -0.119 0.000 1.902 280 A HA -0.166 4.155 4.320 0.001 0.000 0.217 280 A C 2.218 179.757 177.584 -0.076 0.000 1.181 280 A CA 1.355 53.343 52.037 -0.081 0.000 0.623 280 A CB -0.438 18.526 19.000 -0.059 0.000 0.818 280 A HN 0.351 nan 8.150 nan 0.000 0.443 281 E N 0.006 120.150 120.200 -0.094 0.000 2.077 281 E HA -0.133 4.218 4.350 0.001 0.000 0.193 281 E C 2.353 178.922 176.600 -0.052 0.000 0.989 281 E CA 1.249 57.613 56.400 -0.060 0.000 0.800 281 E CB -0.658 29.028 29.700 -0.023 0.000 0.746 281 E HN 0.567 nan 8.360 nan 0.000 0.452 282 A N 0.818 123.617 122.820 -0.037 0.000 1.933 282 A HA -0.167 4.154 4.320 0.001 0.000 0.218 282 A C 2.449 180.099 177.584 0.111 0.000 1.175 282 A CA 2.098 54.190 52.037 0.092 0.000 0.628 282 A CB -0.893 18.165 19.000 0.096 0.000 0.814 282 A HN 0.249 nan 8.150 nan 0.000 0.444 283 T N 0.157 114.720 114.554 0.016 0.000 2.746 283 T HA -0.146 4.205 4.350 0.001 0.000 0.267 283 T C 1.882 176.564 174.700 -0.030 0.000 1.039 283 T CA 1.821 63.919 62.100 -0.003 0.000 1.142 283 T CB -0.224 68.620 68.868 -0.040 0.000 0.866 283 T HN 0.596 nan 8.240 nan 0.000 0.444 284 K N 0.627 120.991 120.400 -0.061 0.000 2.097 284 K HA -0.030 4.290 4.320 0.001 0.000 0.206 284 K C 2.286 178.827 176.600 -0.099 0.000 1.049 284 K CA 0.815 57.045 56.287 -0.094 0.000 0.933 284 K CB -0.429 32.014 32.500 -0.095 0.000 0.717 284 K HN 0.137 nan 8.250 nan 0.000 0.442 285 V N 0.914 120.758 119.914 -0.117 0.000 2.343 285 V HA -0.237 3.884 4.120 0.001 0.000 0.247 285 V C 2.222 178.259 176.094 -0.094 0.000 1.051 285 V CA 1.506 63.672 62.300 -0.224 0.000 1.036 285 V CB -0.337 31.139 31.823 -0.579 0.000 0.654 285 V HN 0.098 nan 8.190 nan 0.000 0.451 286 V N -0.542 119.423 119.914 0.085 0.000 2.255 286 V HA -0.311 3.810 4.120 0.001 0.000 0.247 286 V C 2.512 178.622 176.094 0.027 0.000 1.051 286 V CA 2.103 64.482 62.300 0.131 0.000 1.018 286 V CB -0.605 31.286 31.823 0.112 0.000 0.641 286 V HN 0.411 nan 8.190 nan 0.000 0.445 287 M N -0.423 119.166 119.600 -0.019 0.000 2.175 287 M HA -0.139 4.342 4.480 0.001 0.000 0.264 287 M C 2.143 178.425 176.300 -0.030 0.000 1.063 287 M CA 1.684 56.962 55.300 -0.037 0.000 1.119 287 M CB -1.229 31.297 32.600 -0.124 0.000 1.377 287 M HN 0.292 nan 8.290 nan 0.000 0.415 288 K N 0.562 120.931 120.400 -0.052 0.000 2.057 288 K HA -0.015 4.306 4.320 0.001 0.000 0.206 288 K C 1.947 178.532 176.600 -0.025 0.000 1.050 288 K CA 1.580 57.838 56.287 -0.047 0.000 0.935 288 K CB -0.230 32.225 32.500 -0.075 0.000 0.715 288 K HN 0.218 nan 8.250 nan 0.000 0.439 289 A N 0.413 123.222 122.820 -0.018 0.000 1.972 289 A HA -0.046 4.275 4.320 0.001 0.000 0.219 289 A C 1.733 179.325 177.584 0.014 0.000 1.169 289 A CA 1.249 53.289 52.037 0.005 0.000 0.635 289 A CB -0.439 18.585 19.000 0.040 0.000 0.810 289 A HN 0.256 nan 8.150 nan 0.000 0.446 290 L N -0.221 121.010 121.223 0.014 0.000 2.242 290 L HA 0.097 4.438 4.340 0.001 0.000 0.202 290 L C 1.289 178.178 176.870 0.032 0.000 1.217 290 L CA 0.136 54.987 54.840 0.017 0.000 1.714 290 L CB -0.778 41.290 42.059 0.015 0.000 1.482 290 L HN 0.493 nan 8.230 nan 0.000 0.853 291 N N 0.000 118.736 118.700 0.060 0.000 1.763 291 N HA 0.000 4.741 4.740 0.001 0.000 0.220 291 N CA 0.000 53.105 53.050 0.091 0.000 0.885 291 N CB 0.000 38.576 38.487 0.148 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667