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 3kgo_1_A DATA FIRST_RESID 30 DATA SEQUENCE KDDFAKLEEQ FDAKLGIFAL DTGTNRTVXA YRPDERFAFA STIKALTVGV DATA SEQUENCE LLQQXXKSIE DLNQRITYTR DDLVNYNPIT EKHVDTGMTL KELADASLRY DATA SEQUENCE SDNAAQNLIL KQIGGPESLK KELRKIGDEV TNPERFCPEX XXXNPGETQD DATA SEQUENCE TSTARALVTS LRAFALEDKL PSEKRELLID WMKRNTTGDA LIRAGVPDGW DATA SEQUENCE EVADKTGAAX SYGTRNDIAI IWPXPKGDPV VLAVLSSRDK KDAKYDDKLI DATA SEQUENCE AEATKVVMKA LN 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.651 176.600 0.086 0.000 0.988 30 K CA 0.000 56.362 56.287 0.125 0.000 0.838 30 K CB 0.000 32.340 32.500 -0.267 0.000 1.064 31 D N 0.067 120.486 120.400 0.032 0.000 2.218 31 D HA -0.189 4.455 4.640 0.006 0.000 0.204 31 D C 0.653 176.918 176.300 -0.058 0.000 0.976 31 D CA 1.675 55.686 54.000 0.019 0.000 0.853 31 D CB 0.230 41.039 40.800 0.015 0.000 0.939 31 D HN 0.598 nan 8.370 nan 0.000 0.481 32 D N -0.088 120.213 120.400 -0.165 0.000 2.117 32 D HA -0.110 4.534 4.640 0.006 0.000 0.197 32 D C 1.835 177.974 176.300 -0.268 0.000 0.987 32 D CA 0.688 54.539 54.000 -0.248 0.000 0.829 32 D CB -0.459 40.112 40.800 -0.382 0.000 0.961 32 D HN 0.250 nan 8.370 nan 0.000 0.460 33 F N 1.219 121.005 119.950 -0.272 0.000 2.186 33 F HA 0.013 4.545 4.527 0.007 0.000 0.299 33 F C 2.457 177.975 175.800 -0.470 0.000 1.090 33 F CA 0.599 58.280 58.000 -0.533 0.000 1.307 33 F CB -0.863 37.441 39.000 -1.160 0.000 1.019 33 F HN -0.094 nan 8.300 nan 0.000 0.489 34 A N -0.116 122.635 122.820 -0.115 0.000 1.930 34 A HA -0.164 4.160 4.320 0.006 0.000 0.217 34 A C 2.275 179.899 177.584 0.066 0.000 1.175 34 A CA 1.340 53.422 52.037 0.074 0.000 0.627 34 A CB -0.552 18.550 19.000 0.169 0.000 0.815 34 A HN 0.288 nan 8.150 nan 0.000 0.443 35 K N -0.329 120.086 120.400 0.024 0.000 2.057 35 K HA -0.062 4.261 4.320 0.006 0.000 0.207 35 K C 1.842 178.484 176.600 0.069 0.000 1.049 35 K CA 1.420 57.724 56.287 0.029 0.000 0.931 35 K CB -0.410 32.086 32.500 -0.007 0.000 0.714 35 K HN 0.485 nan 8.250 nan 0.000 0.440 36 L N 1.018 122.298 121.223 0.096 0.000 2.042 36 L HA -0.215 4.128 4.340 0.006 0.000 0.210 36 L C 2.268 179.301 176.870 0.273 0.000 1.076 36 L CA 1.401 56.376 54.840 0.226 0.000 0.749 36 L CB -0.451 41.717 42.059 0.183 0.000 0.893 36 L HN 0.246 nan 8.230 nan 0.000 0.432 37 E N -0.176 120.132 120.200 0.180 0.000 2.077 37 E HA -0.262 4.092 4.350 0.006 0.000 0.193 37 E C 2.066 178.766 176.600 0.167 0.000 0.989 37 E CA 1.136 57.652 56.400 0.193 0.000 0.800 37 E CB -0.033 29.786 29.700 0.198 0.000 0.746 37 E HN 0.474 nan 8.360 nan 0.000 0.452 38 E N 1.094 121.367 120.200 0.122 0.000 2.023 38 E HA -0.255 4.099 4.350 0.006 0.000 0.196 38 E C 2.167 178.790 176.600 0.037 0.000 1.003 38 E CA 1.252 57.696 56.400 0.074 0.000 0.809 38 E CB 0.063 29.794 29.700 0.053 0.000 0.755 38 E HN 0.232 nan 8.360 nan 0.000 0.449 39 Q N -1.030 118.775 119.800 0.009 0.000 2.135 39 Q HA -0.169 4.175 4.340 0.006 0.000 0.204 39 Q C 1.566 177.382 176.000 -0.306 0.000 0.981 39 Q CA 1.518 57.223 55.803 -0.162 0.000 0.856 39 Q CB -0.019 28.592 28.738 -0.212 0.000 0.902 39 Q HN 0.320 nan 8.270 nan 0.000 0.425 40 F N -0.501 119.472 119.950 0.039 0.000 2.678 40 F HA 0.112 4.642 4.527 0.005 0.000 0.305 40 F C 0.038 175.872 175.800 0.057 0.000 1.090 40 F CA -0.107 57.921 58.000 0.047 0.000 1.272 40 F CB 0.608 39.640 39.000 0.054 0.000 1.060 40 F HN -0.059 nan 8.300 nan 0.000 0.576 41 D N 1.109 121.608 120.400 0.165 0.000 2.697 41 D HA -0.152 4.491 4.640 0.006 0.000 0.238 41 D C -0.338 176.063 176.300 0.168 0.000 1.152 41 D CA 0.759 54.839 54.000 0.133 0.000 0.666 41 D CB -0.719 40.137 40.800 0.094 0.000 1.037 41 D HN 0.357 nan 8.370 nan 0.000 0.423 42 A N 0.739 123.675 122.820 0.194 0.000 2.532 42 A HA 0.734 5.058 4.320 0.006 0.000 0.290 42 A C -0.643 177.061 177.584 0.200 0.000 1.143 42 A CA -0.744 51.410 52.037 0.195 0.000 0.728 42 A CB 1.502 20.619 19.000 0.195 0.000 1.317 42 A HN 0.209 nan 8.150 nan 0.000 0.414 43 K N 0.549 121.086 120.400 0.228 0.000 2.206 43 K HA 0.618 4.941 4.320 0.006 0.000 0.264 43 K C -1.714 175.092 176.600 0.344 0.000 0.967 43 K CA -0.519 55.937 56.287 0.281 0.000 0.844 43 K CB 1.034 33.681 32.500 0.246 0.000 1.099 43 K HN 0.490 nan 8.250 nan 0.000 0.441 44 L N 2.674 124.089 121.223 0.319 0.000 2.334 44 L HA 0.640 4.984 4.340 0.006 0.000 0.276 44 L C -0.420 176.580 176.870 0.217 0.000 1.014 44 L CA -0.046 54.889 54.840 0.157 0.000 0.815 44 L CB 1.880 43.991 42.059 0.088 0.000 1.268 44 L HN 0.774 nan 8.230 nan 0.000 0.428 45 G N 5.409 114.140 108.800 -0.115 0.000 2.702 45 G HA2 0.643 4.607 3.960 0.006 0.000 0.295 45 G HA3 0.643 4.607 3.960 0.006 0.000 0.295 45 G C -1.420 173.390 174.900 -0.149 0.000 1.446 45 G CA -0.226 44.847 45.100 -0.044 0.000 0.983 45 G HN 0.319 nan 8.290 nan 0.000 0.520 46 I N 2.283 122.802 120.570 -0.085 0.000 2.499 46 I HA 0.545 4.718 4.170 0.006 0.000 0.288 46 I C -1.463 174.681 176.117 0.045 0.000 1.048 46 I CA -1.099 60.114 61.300 -0.145 0.000 1.062 46 I CB 1.711 39.414 38.000 -0.495 0.000 1.238 46 I HN 0.429 nan 8.210 nan 0.000 0.426 47 F N 5.119 125.007 119.950 -0.104 0.000 2.573 47 F HA 0.767 5.298 4.527 0.006 0.000 0.316 47 F C -0.953 174.822 175.800 -0.041 0.000 1.148 47 F CA -0.457 57.509 58.000 -0.056 0.000 0.940 47 F CB 1.769 40.747 39.000 -0.037 0.000 1.214 47 F HN 0.543 nan 8.300 nan 0.000 0.448 48 A N 5.514 127.890 122.820 -0.739 0.000 2.414 48 A HA 0.820 5.144 4.320 0.006 0.000 0.306 48 A C -2.405 174.739 177.584 -0.733 0.000 1.054 48 A CA -0.653 51.077 52.037 -0.511 0.000 0.724 48 A CB 1.690 20.543 19.000 -0.246 0.000 1.267 48 A HN 0.852 nan 8.150 nan 0.000 0.418 49 L N 1.931 122.900 121.223 -0.424 0.000 2.404 49 L HA 0.469 4.813 4.340 0.006 0.000 0.272 49 L C -0.904 175.875 176.870 -0.151 0.000 0.980 49 L CA -0.261 54.414 54.840 -0.276 0.000 0.836 49 L CB 1.711 43.700 42.059 -0.115 0.000 1.238 49 L HN 0.700 nan 8.230 nan 0.000 0.408 50 D N 2.674 123.003 120.400 -0.117 0.000 2.346 50 D HA 0.033 4.676 4.640 0.006 0.000 0.260 50 D C 1.065 177.330 176.300 -0.059 0.000 1.252 50 D CA 0.504 54.459 54.000 -0.075 0.000 0.895 50 D CB 1.481 42.252 40.800 -0.047 0.000 1.097 50 D HN 0.758 nan 8.370 nan 0.000 0.489 51 T N 0.270 114.785 114.554 -0.065 0.000 3.118 51 T HA 0.059 4.412 4.350 0.006 0.000 0.260 51 T C 1.701 176.384 174.700 -0.029 0.000 1.139 51 T CA 0.593 62.666 62.100 -0.044 0.000 1.085 51 T CB 0.128 68.965 68.868 -0.052 0.000 0.934 51 T HN 0.318 nan 8.240 nan 0.000 0.518 52 G N 1.613 110.395 108.800 -0.031 0.000 2.430 52 G HA2 0.011 3.974 3.960 0.006 0.000 0.216 52 G HA3 0.011 3.974 3.960 0.006 0.000 0.216 52 G C 1.612 176.505 174.900 -0.012 0.000 1.146 52 G CA 1.151 46.240 45.100 -0.019 0.000 0.793 52 G HN 0.671 nan 8.290 nan 0.000 0.537 53 T N -3.473 111.073 114.554 -0.014 0.000 2.958 53 T HA 0.138 4.492 4.350 0.006 0.000 0.256 53 T C 1.002 175.699 174.700 -0.005 0.000 0.983 53 T CA 0.634 62.729 62.100 -0.008 0.000 0.924 53 T CB -0.080 68.784 68.868 -0.006 0.000 1.136 53 T HN 0.315 nan 8.240 nan 0.000 0.506 54 N N 0.820 119.515 118.700 -0.008 0.000 2.778 54 N HA -0.165 4.579 4.740 0.006 0.000 0.249 54 N C -0.292 175.215 175.510 -0.004 0.000 1.069 54 N CA 0.488 53.538 53.050 -0.001 0.000 0.831 54 N CB -1.225 37.271 38.487 0.014 0.000 1.142 54 N HN 0.529 nan 8.380 nan 0.000 0.573 55 R N 0.428 120.918 120.500 -0.018 0.000 2.594 55 R HA 0.358 4.701 4.340 0.006 0.000 0.272 55 R C -0.027 176.232 176.300 -0.069 0.000 1.074 55 R CA 0.458 56.543 56.100 -0.024 0.000 1.105 55 R CB 0.891 31.180 30.300 -0.017 0.000 1.008 55 R HN -0.026 nan 8.270 nan 0.000 0.472 56 T N 1.682 116.192 114.554 -0.074 0.000 2.893 56 T HA 0.474 4.827 4.350 0.006 0.000 0.293 56 T C -0.648 173.976 174.700 -0.126 0.000 1.027 56 T CA -0.521 61.478 62.100 -0.168 0.000 0.988 56 T CB 1.811 70.648 68.868 -0.052 0.000 1.043 56 T HN 0.200 nan 8.240 nan 0.000 0.461 60 Y N 2.583 122.812 120.300 -0.118 0.000 2.330 60 Y HA 0.547 5.100 4.550 0.006 0.000 0.324 60 Y C 0.723 176.579 175.900 -0.074 0.000 1.093 60 Y CA -0.266 57.750 58.100 -0.140 0.000 1.103 60 Y CB 1.342 39.543 38.460 -0.432 0.000 1.183 60 Y HN 0.911 nan 8.280 nan 0.000 0.433 61 R N 4.403 124.716 120.500 -0.313 0.000 3.322 61 R HA -0.174 4.169 4.340 0.006 0.000 0.253 61 R C -2.273 174.036 176.300 0.015 0.000 0.987 61 R CA 0.661 56.679 56.100 -0.137 0.000 0.666 61 R CB -0.964 29.301 30.300 -0.059 0.000 1.072 61 R HN 0.509 nan 8.270 nan 0.000 0.447 62 P HA -0.104 nan 4.420 nan 0.000 0.223 62 P C 0.277 177.565 177.300 -0.020 0.000 1.151 62 P CA 1.048 64.174 63.100 0.044 0.000 0.787 62 P CB 0.275 32.021 31.700 0.076 0.000 0.788 63 D N -0.608 119.775 120.400 -0.028 0.000 2.440 63 D HA 0.069 4.713 4.640 0.006 0.000 0.216 63 D C 0.365 176.651 176.300 -0.023 0.000 1.150 63 D CA 0.043 54.016 54.000 -0.045 0.000 0.832 63 D CB 0.521 41.280 40.800 -0.068 0.000 0.992 63 D HN 0.263 nan 8.370 nan 0.000 0.502 64 E N 1.042 121.251 120.200 0.015 0.000 2.331 64 E HA 0.179 4.533 4.350 0.006 0.000 0.272 64 E C -0.136 176.460 176.600 -0.006 0.000 1.036 64 E CA -0.425 55.955 56.400 -0.033 0.000 0.864 64 E CB 0.867 30.543 29.700 -0.040 0.000 1.035 64 E HN -0.130 nan 8.360 nan 0.000 0.408 65 R N 3.194 123.613 120.500 -0.134 0.000 2.390 65 R HA 0.371 4.715 4.340 0.006 0.000 0.291 65 R C -0.766 175.362 176.300 -0.286 0.000 1.070 65 R CA -0.157 55.886 56.100 -0.095 0.000 1.014 65 R CB 0.588 30.823 30.300 -0.108 0.000 1.007 65 R HN 0.433 nan 8.270 nan 0.000 0.466 66 F N -0.121 119.798 119.950 -0.052 0.000 2.613 66 F HA 0.429 4.962 4.527 0.011 0.000 0.314 66 F C 0.118 175.858 175.800 -0.099 0.000 1.075 66 F CA -1.084 56.879 58.000 -0.062 0.000 0.945 66 F CB 1.466 40.450 39.000 -0.026 0.000 1.310 66 F HN 0.483 nan 8.300 nan 0.000 0.467 67 A N 1.329 124.187 122.820 0.065 0.000 2.492 67 A HA 0.286 4.610 4.320 0.006 0.000 0.254 67 A C 0.582 178.157 177.584 -0.015 0.000 1.091 67 A CA -0.210 51.762 52.037 -0.108 0.000 0.768 67 A CB -0.514 18.428 19.000 -0.097 0.000 1.028 67 A HN 0.731 nan 8.150 nan 0.000 0.498 68 F N 2.238 122.221 119.950 0.054 0.000 2.407 68 F HA 0.352 4.886 4.527 0.013 0.000 0.299 68 F C 1.346 177.152 175.800 0.011 0.000 1.097 68 F CA 0.000 58.017 58.000 0.028 0.000 1.422 68 F CB -1.545 37.467 39.000 0.019 0.000 1.067 68 F HN 1.057 nan 8.300 nan 0.000 0.539 69 A N 0.769 123.754 122.820 0.274 0.000 5.684 69 A HA -0.340 3.984 4.320 0.006 0.000 0.306 69 A C 1.760 179.498 177.584 0.258 0.000 1.885 69 A CA 2.040 54.204 52.037 0.211 0.000 0.721 69 A CB -2.098 16.956 19.000 0.090 0.000 1.295 69 A HN 0.492 nan 8.150 nan 0.000 0.386 70 S N 0.348 116.123 115.700 0.126 0.000 2.555 70 S HA 0.027 4.501 4.470 0.006 0.000 0.230 70 S C 1.895 176.518 174.600 0.039 0.000 0.978 70 S CA 1.745 59.993 58.200 0.081 0.000 0.934 70 S CB -0.746 62.487 63.200 0.056 0.000 0.766 70 S HN 1.615 nan 8.310 nan 0.000 0.533 71 T N 0.514 115.098 114.554 0.050 0.000 2.849 71 T HA -0.100 4.254 4.350 0.006 0.000 0.270 71 T C 1.595 176.245 174.700 -0.084 0.000 1.066 71 T CA 0.834 62.934 62.100 -0.000 0.000 1.130 71 T CB -0.520 68.362 68.868 0.022 0.000 0.864 71 T HN 0.306 nan 8.240 nan 0.000 0.481 72 I N 1.289 121.761 120.570 -0.163 0.000 2.454 72 I HA -0.019 4.155 4.170 0.006 0.000 0.254 72 I C 2.291 178.276 176.117 -0.220 0.000 1.156 72 I CA 1.041 62.113 61.300 -0.380 0.000 1.433 72 I CB -0.317 37.246 38.000 -0.729 0.000 1.082 72 I HN 0.202 nan 8.210 nan 0.000 0.432 73 K N 0.372 120.699 120.400 -0.121 0.000 2.113 73 K HA -0.211 4.113 4.320 0.006 0.000 0.208 73 K C 2.165 178.694 176.600 -0.118 0.000 1.047 73 K CA 1.518 57.742 56.287 -0.105 0.000 0.928 73 K CB -0.447 32.016 32.500 -0.062 0.000 0.716 73 K HN 0.459 nan 8.250 nan 0.000 0.446 74 A N 1.506 124.269 122.820 -0.096 0.000 1.877 74 A HA -0.144 4.180 4.320 0.006 0.000 0.216 74 A C 2.119 179.609 177.584 -0.156 0.000 1.186 74 A CA 1.343 53.333 52.037 -0.079 0.000 0.620 74 A CB -0.658 18.327 19.000 -0.025 0.000 0.822 74 A HN 0.175 nan 8.150 nan 0.000 0.443 75 L N -0.815 120.303 121.223 -0.174 0.000 2.201 75 L HA -0.112 4.231 4.340 0.006 0.000 0.212 75 L C 2.645 179.297 176.870 -0.363 0.000 1.105 75 L CA 1.477 56.166 54.840 -0.253 0.000 0.775 75 L CB -1.020 40.982 42.059 -0.095 0.000 0.913 75 L HN 0.326 nan 8.230 nan 0.000 0.440 76 T N -0.173 114.227 114.554 -0.256 0.000 2.737 76 T HA -0.132 4.221 4.350 0.006 0.000 0.265 76 T C 2.088 176.653 174.700 -0.226 0.000 1.038 76 T CA 1.254 63.221 62.100 -0.221 0.000 1.144 76 T CB -0.216 68.549 68.868 -0.171 0.000 0.866 76 T HN 0.052 nan 8.240 nan 0.000 0.434 77 V N 1.599 121.390 119.914 -0.205 0.000 2.392 77 V HA -0.157 3.966 4.120 0.006 0.000 0.249 77 V C 2.852 178.808 176.094 -0.230 0.000 1.059 77 V CA 1.978 64.181 62.300 -0.160 0.000 1.051 77 V CB -1.439 30.330 31.823 -0.090 0.000 0.658 77 V HN 0.614 nan 8.190 nan 0.000 0.455 78 G N -0.223 108.286 108.800 -0.485 0.000 2.446 78 G HA2 -0.227 3.737 3.960 0.006 0.000 0.217 78 G HA3 -0.227 3.737 3.960 0.006 0.000 0.217 78 G C 1.670 176.131 174.900 -0.732 0.000 1.168 78 G CA 1.308 45.860 45.100 -0.913 0.000 0.771 78 G HN 0.392 nan 8.290 nan 0.000 0.551 79 V N 0.726 120.270 119.914 -0.616 0.000 2.295 79 V HA -0.144 3.980 4.120 0.006 0.000 0.246 79 V C 2.695 178.739 176.094 -0.083 0.000 1.049 79 V CA 1.694 63.882 62.300 -0.187 0.000 1.024 79 V CB -0.554 31.212 31.823 -0.094 0.000 0.648 79 V HN 0.362 nan 8.190 nan 0.000 0.447 80 L N -0.190 120.975 121.223 -0.097 0.000 1.990 80 L HA -0.211 4.133 4.340 0.006 0.000 0.213 80 L C 2.250 179.120 176.870 -0.001 0.000 1.072 80 L CA 1.998 56.815 54.840 -0.039 0.000 0.755 80 L CB -0.585 41.448 42.059 -0.044 0.000 0.889 80 L HN 0.216 nan 8.230 nan 0.000 0.432 81 L N -0.983 120.241 121.223 0.001 0.000 2.042 81 L HA -0.285 4.059 4.340 0.006 0.000 0.210 81 L C 2.704 179.605 176.870 0.051 0.000 1.076 81 L CA 1.867 56.733 54.840 0.044 0.000 0.749 81 L CB -0.623 41.471 42.059 0.057 0.000 0.893 81 L HN 0.497 nan 8.230 nan 0.000 0.432 82 Q N -0.413 119.422 119.800 0.058 0.000 2.119 82 Q HA -0.128 4.216 4.340 0.006 0.000 0.201 82 Q C 1.081 177.118 176.000 0.061 0.000 0.972 82 Q CA 0.996 56.853 55.803 0.090 0.000 0.847 82 Q CB 0.256 29.087 28.738 0.155 0.000 0.903 82 Q HN 0.514 nan 8.270 nan 0.000 0.433 87 S N 0.769 116.487 115.700 0.030 0.000 2.587 87 S HA 0.244 4.718 4.470 0.006 0.000 0.260 87 S C 1.616 176.236 174.600 0.033 0.000 1.353 87 S CA -0.394 57.822 58.200 0.028 0.000 0.995 87 S CB 0.365 63.578 63.200 0.022 0.000 0.912 87 S HN 0.546 nan 8.310 nan 0.000 0.568 88 I N 0.442 121.028 120.570 0.027 0.000 2.252 88 I HA -0.120 4.054 4.170 0.006 0.000 0.245 88 I C 2.828 178.965 176.117 0.033 0.000 1.102 88 I CA 1.649 62.967 61.300 0.031 0.000 1.385 88 I CB -0.486 37.521 38.000 0.012 0.000 1.064 88 I HN 0.775 nan 8.210 nan 0.000 0.414 89 E N 1.377 121.591 120.200 0.024 0.000 2.130 89 E HA -0.269 4.085 4.350 0.006 0.000 0.196 89 E C 1.615 178.232 176.600 0.028 0.000 0.998 89 E CA 1.641 58.055 56.400 0.023 0.000 0.806 89 E CB -0.229 29.481 29.700 0.016 0.000 0.738 89 E HN 0.363 nan 8.360 nan 0.000 0.459 90 D N -0.212 120.205 120.400 0.029 0.000 2.265 90 D HA -0.152 4.491 4.640 0.006 0.000 0.208 90 D C 1.776 178.099 176.300 0.037 0.000 0.977 90 D CA 0.647 54.665 54.000 0.030 0.000 0.871 90 D CB -0.157 40.660 40.800 0.029 0.000 0.925 90 D HN 0.316 nan 8.370 nan 0.000 0.485 91 L N 0.616 121.868 121.223 0.050 0.000 2.362 91 L HA -0.108 4.236 4.340 0.006 0.000 0.219 91 L C 1.530 178.432 176.870 0.054 0.000 1.134 91 L CA 0.536 55.414 54.840 0.064 0.000 0.807 91 L CB -0.341 41.783 42.059 0.108 0.000 0.927 91 L HN -0.039 nan 8.230 nan 0.000 0.447 92 N N -0.030 118.696 118.700 0.044 0.000 2.515 92 N HA -0.107 4.637 4.740 0.006 0.000 0.185 92 N C 0.806 176.331 175.510 0.025 0.000 1.109 92 N CA 0.260 53.330 53.050 0.033 0.000 0.903 92 N CB -0.140 38.364 38.487 0.028 0.000 0.969 92 N HN 0.429 nan 8.380 nan 0.000 0.450 93 Q N 1.663 121.478 119.800 0.026 0.000 2.308 93 Q HA -0.084 4.259 4.340 0.006 0.000 0.313 93 Q C 0.059 176.073 176.000 0.024 0.000 1.075 93 Q CA 0.145 55.962 55.803 0.023 0.000 0.995 93 Q CB 0.514 29.266 28.738 0.024 0.000 1.107 93 Q HN 0.167 nan 8.270 nan 0.000 0.380 94 R N 4.738 125.251 120.500 0.022 0.000 2.298 94 R HA 0.240 4.584 4.340 0.006 0.000 0.310 94 R C -0.679 175.644 176.300 0.039 0.000 1.068 94 R CA -0.507 55.608 56.100 0.025 0.000 0.957 94 R CB 0.551 30.859 30.300 0.014 0.000 1.003 94 R HN 0.535 nan 8.270 nan 0.000 0.454 95 I N 4.643 125.252 120.570 0.066 0.000 2.336 95 I HA 0.178 4.351 4.170 0.006 0.000 0.292 95 I C 0.461 176.662 176.117 0.140 0.000 0.991 95 I CA -0.377 60.983 61.300 0.101 0.000 1.227 95 I CB 1.336 39.403 38.000 0.112 0.000 1.366 95 I HN 0.737 nan 8.210 nan 0.000 0.466 96 T N 4.569 119.178 114.554 0.092 0.000 2.902 96 T HA 0.776 5.129 4.350 0.006 0.000 0.283 96 T C -0.590 174.179 174.700 0.115 0.000 1.009 96 T CA -0.488 61.619 62.100 0.013 0.000 1.051 96 T CB 1.687 70.533 68.868 -0.037 0.000 0.999 96 T HN 0.524 nan 8.240 nan 0.000 0.474 97 Y N -1.427 118.872 120.300 -0.001 0.000 2.705 97 Y HA 0.771 5.325 4.550 0.007 0.000 0.332 97 Y C -0.432 175.464 175.900 -0.006 0.000 1.221 97 Y CA -1.329 56.768 58.100 -0.005 0.000 1.059 97 Y CB 0.787 39.245 38.460 -0.005 0.000 1.298 97 Y HN 0.917 nan 8.280 nan 0.000 0.459 98 T N -2.216 112.434 114.554 0.160 0.000 2.930 98 T HA 0.448 4.801 4.350 0.006 0.000 0.290 98 T C 0.451 175.232 174.700 0.135 0.000 1.052 98 T CA -1.151 60.982 62.100 0.055 0.000 1.017 98 T CB 2.040 70.924 68.868 0.026 0.000 1.137 98 T HN 0.808 nan 8.240 nan 0.000 0.511 99 R N 0.456 120.994 120.500 0.064 0.000 2.226 99 R HA -0.166 4.178 4.340 0.006 0.000 0.246 99 R C 1.003 177.337 176.300 0.057 0.000 1.161 99 R CA 2.131 58.270 56.100 0.064 0.000 0.997 99 R CB -0.550 29.765 30.300 0.024 0.000 0.870 99 R HN 0.733 nan 8.270 nan 0.000 0.465 100 D N -0.003 120.426 120.400 0.047 0.000 2.277 100 D HA -0.074 4.569 4.640 0.006 0.000 0.208 100 D C 1.028 177.342 176.300 0.023 0.000 0.962 100 D CA 0.719 54.734 54.000 0.025 0.000 0.865 100 D CB 0.035 40.841 40.800 0.011 0.000 0.939 100 D HN 0.139 nan 8.370 nan 0.000 0.510 101 D N 0.070 120.504 120.400 0.056 0.000 2.363 101 D HA -0.029 4.614 4.640 0.006 0.000 0.220 101 D C 0.164 176.465 176.300 0.001 0.000 0.994 101 D CA 0.270 54.286 54.000 0.027 0.000 0.890 101 D CB 0.302 41.141 40.800 0.066 0.000 0.906 101 D HN 0.136 nan 8.370 nan 0.000 0.530 102 L N 1.210 122.451 121.223 0.030 0.000 2.380 102 L HA 0.095 4.439 4.340 0.006 0.000 0.273 102 L C 0.995 177.871 176.870 0.011 0.000 1.138 102 L CA -0.115 54.733 54.840 0.012 0.000 0.832 102 L CB 1.055 43.134 42.059 0.034 0.000 1.124 102 L HN -0.169 nan 8.230 nan 0.000 0.454 103 V N 1.341 121.262 119.914 0.012 0.000 6.149 103 V HA 0.534 4.658 4.120 0.006 0.000 0.279 103 V C 1.160 177.286 176.094 0.054 0.000 1.601 103 V CA 0.018 62.337 62.300 0.033 0.000 0.658 103 V CB 0.373 32.223 31.823 0.045 0.000 1.462 103 V HN 0.721 nan 8.190 nan 0.000 0.397 104 N N -0.583 118.168 118.700 0.085 0.000 2.354 104 N HA -0.033 4.711 4.740 0.006 0.000 0.179 104 N C -0.024 175.604 175.510 0.196 0.000 1.021 104 N CA 1.332 54.451 53.050 0.116 0.000 0.887 104 N CB 0.044 38.596 38.487 0.108 0.000 0.974 104 N HN 0.812 nan 8.380 nan 0.000 0.437 105 Y N 0.660 120.974 120.300 0.024 0.000 2.287 105 Y HA 0.370 4.923 4.550 0.006 0.000 0.325 105 Y C -1.463 174.447 175.900 0.016 0.000 1.139 105 Y CA -1.411 56.704 58.100 0.026 0.000 1.167 105 Y CB 0.652 39.135 38.460 0.039 0.000 1.158 105 Y HN -0.026 nan 8.280 nan 0.000 0.434 106 N N 7.897 126.363 118.700 -0.390 0.000 2.646 106 N HA 0.150 4.893 4.740 0.006 0.000 0.303 106 N C -2.501 172.784 175.510 -0.375 0.000 1.921 106 N CA -1.063 51.804 53.050 -0.305 0.000 0.872 106 N CB 1.152 39.556 38.487 -0.137 0.000 1.327 106 N HN 0.448 nan 8.380 nan 0.000 0.492 107 P HA -0.062 nan 4.420 nan 0.000 0.218 107 P C 1.187 178.298 177.300 -0.314 0.000 1.148 107 P CA 0.950 63.776 63.100 -0.457 0.000 0.822 107 P CB 0.664 32.069 31.700 -0.492 0.000 0.784 108 I N -0.695 119.713 120.570 -0.270 0.000 3.194 108 I HA -0.042 4.132 4.170 0.006 0.000 0.271 108 I C 2.402 178.512 176.117 -0.012 0.000 1.150 108 I CA 1.580 62.781 61.300 -0.166 0.000 1.440 108 I CB -2.131 35.772 38.000 -0.162 0.000 1.276 108 I HN 0.027 nan 8.210 nan 0.000 0.457 109 T N 0.933 115.464 114.554 -0.039 0.000 2.737 109 T HA -0.248 4.106 4.350 0.006 0.000 0.269 109 T C 1.562 176.326 174.700 0.106 0.000 1.040 109 T CA 1.733 63.847 62.100 0.023 0.000 1.142 109 T CB -0.817 67.941 68.868 -0.184 0.000 0.861 109 T HN 0.602 nan 8.240 nan 0.000 0.456 110 E N 2.022 122.210 120.200 -0.019 0.000 2.204 110 E HA -0.192 4.162 4.350 0.006 0.000 0.195 110 E C 1.790 178.345 176.600 -0.075 0.000 0.990 110 E CA 0.924 57.310 56.400 -0.023 0.000 0.821 110 E CB -0.363 29.296 29.700 -0.068 0.000 0.750 110 E HN 0.526 nan 8.360 nan 0.000 0.477 111 K N -0.115 120.171 120.400 -0.190 0.000 2.444 111 K HA 0.057 4.381 4.320 0.006 0.000 0.193 111 K C 0.068 176.272 176.600 -0.661 0.000 1.024 111 K CA 0.442 56.474 56.287 -0.425 0.000 1.077 111 K CB 0.157 32.330 32.500 -0.545 0.000 0.833 111 K HN 0.398 nan 8.250 nan 0.000 0.517 112 H N -0.687 118.409 119.070 0.045 0.000 2.865 112 H HA 0.012 4.572 4.556 0.006 0.000 0.247 112 H C 1.389 176.648 175.328 -0.114 0.000 1.181 112 H CA -0.285 55.776 56.048 0.022 0.000 0.975 112 H CB 0.652 30.462 29.762 0.081 0.000 1.899 112 H HN 0.003 nan 8.280 nan 0.000 0.651 113 V N -0.125 119.727 119.914 -0.104 0.000 2.469 113 V HA -0.256 3.867 4.120 0.006 0.000 0.251 113 V C 1.998 177.892 176.094 -0.334 0.000 1.064 113 V CA 2.318 64.366 62.300 -0.420 0.000 1.066 113 V CB -0.056 31.641 31.823 -0.211 0.000 0.667 113 V HN 0.457 nan 8.190 nan 0.000 0.461 114 D N 1.747 122.049 120.400 -0.162 0.000 2.103 114 D HA -0.182 4.462 4.640 0.006 0.000 0.199 114 D C 2.159 178.398 176.300 -0.102 0.000 0.978 114 D CA 2.374 56.306 54.000 -0.114 0.000 0.829 114 D CB -1.212 39.550 40.800 -0.064 0.000 0.981 114 D HN 0.655 nan 8.370 nan 0.000 0.464 115 T N -3.399 111.118 114.554 -0.062 0.000 3.054 115 T HA 0.382 4.735 4.350 0.006 0.000 0.259 115 T C 1.297 175.960 174.700 -0.063 0.000 1.092 115 T CA 0.609 62.688 62.100 -0.036 0.000 1.121 115 T CB -0.435 68.445 68.868 0.021 0.000 0.912 115 T HN 0.611 nan 8.240 nan 0.000 0.489 116 G N 0.948 109.669 108.800 -0.132 0.000 2.760 116 G HA2 -0.022 3.941 3.960 0.006 0.000 0.246 116 G HA3 -0.022 3.941 3.960 0.006 0.000 0.246 116 G C -0.776 174.169 174.900 0.075 0.000 1.359 116 G CA -0.275 44.771 45.100 -0.090 0.000 0.861 116 G HN 0.663 nan 8.290 nan 0.000 0.541 117 M N 0.418 120.119 119.600 0.167 0.000 2.484 117 M HA 0.479 4.963 4.480 0.006 0.000 0.289 117 M C 0.639 176.965 176.300 0.043 0.000 1.206 117 M CA -0.294 55.046 55.300 0.067 0.000 0.892 117 M CB 2.665 35.316 32.600 0.085 0.000 1.712 117 M HN 1.184 nan 8.290 nan 0.000 0.462 118 T N -0.864 113.690 114.554 -0.000 0.000 2.860 118 T HA 0.334 4.687 4.350 0.006 0.000 0.299 118 T C 1.109 175.810 174.700 0.001 0.000 1.045 118 T CA -0.608 61.497 62.100 0.010 0.000 1.071 118 T CB 0.634 69.509 68.868 0.012 0.000 0.985 118 T HN 0.654 nan 8.240 nan 0.000 0.537 119 L N 0.688 121.916 121.223 0.008 0.000 2.081 119 L HA -0.106 4.237 4.340 0.006 0.000 0.212 119 L C 2.989 179.845 176.870 -0.024 0.000 1.080 119 L CA 1.752 56.587 54.840 -0.009 0.000 0.754 119 L CB -0.547 41.519 42.059 0.011 0.000 0.893 119 L HN 0.849 nan 8.230 nan 0.000 0.433 120 K N 0.465 120.884 120.400 0.031 0.000 2.026 120 K HA -0.210 4.114 4.320 0.006 0.000 0.208 120 K C 1.919 178.512 176.600 -0.012 0.000 1.048 120 K CA 1.604 57.949 56.287 0.097 0.000 0.929 120 K CB 0.014 32.626 32.500 0.187 0.000 0.713 120 K HN 0.312 nan 8.250 nan 0.000 0.439 121 E N 0.565 120.754 120.200 -0.019 0.000 2.110 121 E HA -0.186 4.168 4.350 0.006 0.000 0.193 121 E C 2.045 178.562 176.600 -0.139 0.000 0.988 121 E CA 1.205 57.567 56.400 -0.064 0.000 0.804 121 E CB -0.039 29.619 29.700 -0.070 0.000 0.745 121 E HN 0.295 nan 8.360 nan 0.000 0.458 122 L N 0.332 121.471 121.223 -0.140 0.000 2.093 122 L HA -0.125 4.219 4.340 0.006 0.000 0.208 122 L C 2.527 179.238 176.870 -0.266 0.000 1.085 122 L CA 0.868 55.607 54.840 -0.169 0.000 0.755 122 L CB -0.372 41.606 42.059 -0.134 0.000 0.904 122 L HN 0.143 nan 8.230 nan 0.000 0.435 123 A N -0.433 122.155 122.820 -0.387 0.000 1.902 123 A HA -0.279 4.045 4.320 0.006 0.000 0.217 123 A C 2.135 179.147 177.584 -0.953 0.000 1.181 123 A CA 1.939 53.576 52.037 -0.667 0.000 0.623 123 A CB -0.667 17.785 19.000 -0.914 0.000 0.818 123 A HN 0.458 nan 8.150 nan 0.000 0.443 124 D N 0.067 119.852 120.400 -1.025 0.000 2.116 124 D HA -0.161 4.483 4.640 0.006 0.000 0.193 124 D C 2.133 178.279 176.300 -0.256 0.000 0.998 124 D CA 1.648 55.205 54.000 -0.738 0.000 0.836 124 D CB -0.067 40.590 40.800 -0.240 0.000 0.951 124 D HN 0.346 nan 8.370 nan 0.000 0.449 125 A N 0.263 122.995 122.820 -0.146 0.000 1.898 125 A HA -0.135 4.189 4.320 0.006 0.000 0.216 125 A C 2.387 179.970 177.584 -0.001 0.000 1.181 125 A CA 2.091 54.133 52.037 0.008 0.000 0.620 125 A CB -0.730 18.231 19.000 -0.064 0.000 0.819 125 A HN 0.314 nan 8.150 nan 0.000 0.442 126 S N -0.503 115.125 115.700 -0.120 0.000 2.356 126 S HA -0.078 4.396 4.470 0.006 0.000 0.223 126 S C 1.937 176.491 174.600 -0.078 0.000 1.032 126 S CA 1.513 59.657 58.200 -0.094 0.000 1.005 126 S CB -0.427 62.684 63.200 -0.148 0.000 0.867 126 S HN 0.476 nan 8.310 nan 0.000 0.449 127 L N 0.436 121.564 121.223 -0.158 0.000 2.095 127 L HA 0.109 4.453 4.340 0.006 0.000 0.204 127 L C 2.756 179.592 176.870 -0.056 0.000 1.080 127 L CA 0.914 55.697 54.840 -0.095 0.000 0.759 127 L CB -0.361 41.643 42.059 -0.091 0.000 0.914 127 L HN 0.226 nan 8.230 nan 0.000 0.439 128 R N -1.460 118.989 120.500 -0.084 0.000 2.246 128 R HA 0.024 4.367 4.340 0.006 0.000 0.199 128 R C 1.036 177.067 176.300 -0.448 0.000 0.984 128 R CA 0.708 56.685 56.100 -0.205 0.000 1.015 128 R CB 0.252 30.430 30.300 -0.205 0.000 0.930 128 R HN 0.355 nan 8.270 nan 0.000 0.475 129 Y N -1.263 119.052 120.300 0.024 0.000 2.448 129 Y HA 0.201 4.755 4.550 0.006 0.000 0.257 129 Y C 0.771 176.755 175.900 0.139 0.000 1.089 129 Y CA -0.308 57.836 58.100 0.072 0.000 1.245 129 Y CB 1.038 39.513 38.460 0.025 0.000 1.282 129 Y HN -0.175 nan 8.280 nan 0.000 0.529 130 S N 1.739 117.546 115.700 0.178 0.000 3.749 130 S HA -0.208 4.266 4.470 0.006 0.000 0.348 130 S C -0.300 174.433 174.600 0.222 0.000 1.045 130 S CA 0.522 58.822 58.200 0.167 0.000 1.051 130 S CB -1.301 61.998 63.200 0.166 0.000 0.898 130 S HN 0.532 nan 8.310 nan 0.000 0.472 131 D N 0.971 121.442 120.400 0.119 0.000 2.363 131 D HA 0.111 4.755 4.640 0.006 0.000 0.263 131 D C 1.285 177.593 176.300 0.014 0.000 1.258 131 D CA -0.090 53.911 54.000 0.001 0.000 0.907 131 D CB 0.334 41.092 40.800 -0.070 0.000 1.107 131 D HN 0.376 nan 8.370 nan 0.000 0.495 132 N N 3.126 121.858 118.700 0.054 0.000 2.188 132 N HA -0.116 4.627 4.740 0.006 0.000 0.184 132 N C 1.560 177.077 175.510 0.011 0.000 1.018 132 N CA 1.106 54.195 53.050 0.066 0.000 0.858 132 N CB -0.200 38.358 38.487 0.118 0.000 0.989 132 N HN 0.545 nan 8.380 nan 0.000 0.426 133 A N 1.009 123.803 122.820 -0.044 0.000 1.902 133 A HA 0.035 4.359 4.320 0.006 0.000 0.217 133 A C 2.356 179.851 177.584 -0.147 0.000 1.181 133 A CA 1.841 53.818 52.037 -0.100 0.000 0.623 133 A CB -0.859 18.044 19.000 -0.161 0.000 0.818 133 A HN 0.293 nan 8.150 nan 0.000 0.443 134 A N -0.482 122.243 122.820 -0.159 0.000 1.908 134 A HA -0.259 4.065 4.320 0.006 0.000 0.218 134 A C 2.173 179.694 177.584 -0.105 0.000 1.181 134 A CA 2.332 54.272 52.037 -0.161 0.000 0.627 134 A CB -0.585 18.328 19.000 -0.145 0.000 0.818 134 A HN 0.609 nan 8.150 nan 0.000 0.445 135 Q N 0.349 120.111 119.800 -0.063 0.000 2.084 135 Q HA -0.173 4.171 4.340 0.006 0.000 0.202 135 Q C 1.698 177.701 176.000 0.004 0.000 0.978 135 Q CA 2.252 58.031 55.803 -0.040 0.000 0.844 135 Q CB -0.436 28.294 28.738 -0.015 0.000 0.898 135 Q HN 0.619 nan 8.270 nan 0.000 0.426 136 N N -0.274 118.457 118.700 0.052 0.000 2.120 136 N HA -0.111 4.633 4.740 0.006 0.000 0.188 136 N C 1.368 176.964 175.510 0.145 0.000 1.024 136 N CA 1.076 54.233 53.050 0.179 0.000 0.852 136 N CB -0.340 38.249 38.487 0.171 0.000 1.003 136 N HN 0.214 nan 8.380 nan 0.000 0.424 137 L N 1.270 122.502 121.223 0.014 0.000 2.042 137 L HA -0.044 4.300 4.340 0.006 0.000 0.210 137 L C 2.146 179.022 176.870 0.010 0.000 1.076 137 L CA 1.113 55.947 54.840 -0.011 0.000 0.749 137 L CB -1.075 40.915 42.059 -0.116 0.000 0.893 137 L HN 0.184 nan 8.230 nan 0.000 0.432 138 I N -1.393 119.165 120.570 -0.021 0.000 2.252 138 I HA -0.321 3.852 4.170 0.006 0.000 0.245 138 I C 2.518 178.630 176.117 -0.009 0.000 1.102 138 I CA 0.883 62.164 61.300 -0.031 0.000 1.385 138 I CB -0.212 37.745 38.000 -0.073 0.000 1.064 138 I HN 0.208 nan 8.210 nan 0.000 0.414 139 L N 0.957 122.181 121.223 0.001 0.000 2.046 139 L HA -0.274 4.070 4.340 0.006 0.000 0.208 139 L C 2.645 179.543 176.870 0.047 0.000 1.077 139 L CA 1.722 56.541 54.840 -0.034 0.000 0.747 139 L CB -0.365 41.624 42.059 -0.116 0.000 0.896 139 L HN 0.247 nan 8.230 nan 0.000 0.432 140 K N -0.605 119.909 120.400 0.191 0.000 2.044 140 K HA -0.260 4.064 4.320 0.006 0.000 0.210 140 K C 2.053 178.709 176.600 0.094 0.000 1.049 140 K CA 1.673 58.077 56.287 0.195 0.000 0.927 140 K CB 0.027 32.632 32.500 0.175 0.000 0.713 140 K HN 0.325 nan 8.250 nan 0.000 0.443 141 Q N 0.259 120.092 119.800 0.056 0.000 2.291 141 Q HA -0.119 4.224 4.340 0.006 0.000 0.205 141 Q C 1.969 177.983 176.000 0.023 0.000 0.970 141 Q CA 1.335 57.159 55.803 0.034 0.000 0.876 141 Q CB -0.006 28.744 28.738 0.020 0.000 0.935 141 Q HN 0.653 nan 8.270 nan 0.000 0.455 142 I N -4.965 115.612 120.570 0.013 0.000 3.883 142 I HA 0.377 4.550 4.170 0.006 0.000 0.326 142 I C 0.933 177.055 176.117 0.007 0.000 1.283 142 I CA 0.687 61.987 61.300 0.001 0.000 1.161 142 I CB 0.345 38.331 38.000 -0.023 0.000 1.012 142 I HN 0.099 nan 8.210 nan 0.000 0.421 143 G N 0.795 109.610 108.800 0.025 0.000 2.168 143 G HA2 0.123 4.087 3.960 0.006 0.000 0.197 143 G HA3 0.123 4.087 3.960 0.006 0.000 0.197 143 G C 0.594 175.515 174.900 0.034 0.000 0.997 143 G CA -0.281 44.840 45.100 0.036 0.000 0.658 143 G HN 1.475 nan 8.290 nan 0.000 0.513 144 G N -0.890 107.910 108.800 -0.000 0.000 2.712 144 G HA2 0.246 4.210 3.960 0.006 0.000 0.683 144 G HA3 0.246 4.210 3.960 0.006 0.000 0.683 144 G C -0.952 173.824 174.900 -0.206 0.000 1.320 144 G CA 0.196 45.233 45.100 -0.104 0.000 0.847 144 G HN 0.574 nan 8.290 nan 0.000 0.553 145 P HA -0.098 nan 4.420 nan 0.000 0.216 145 P C 1.752 179.000 177.300 -0.087 0.000 1.150 145 P CA 2.150 65.121 63.100 -0.216 0.000 0.843 145 P CB -0.029 31.547 31.700 -0.208 0.000 0.787 146 E N -0.440 119.731 120.200 -0.048 0.000 2.106 146 E HA -0.121 4.233 4.350 0.006 0.000 0.192 146 E C 2.087 178.681 176.600 -0.011 0.000 0.984 146 E CA 1.149 57.542 56.400 -0.012 0.000 0.806 146 E CB -1.359 28.347 29.700 0.010 0.000 0.750 146 E HN 0.177 nan 8.360 nan 0.000 0.458 147 S N 0.475 116.164 115.700 -0.018 0.000 2.371 147 S HA -0.051 4.422 4.470 0.006 0.000 0.224 147 S C 1.846 176.436 174.600 -0.017 0.000 1.029 147 S CA 0.581 58.775 58.200 -0.010 0.000 0.978 147 S CB -0.238 62.959 63.200 -0.005 0.000 0.833 147 S HN 0.223 nan 8.310 nan 0.000 0.466 148 L N 2.472 123.668 121.223 -0.045 0.000 2.012 148 L HA -0.039 4.305 4.340 0.006 0.000 0.210 148 L C 2.249 179.107 176.870 -0.020 0.000 1.073 148 L CA 2.086 56.898 54.840 -0.047 0.000 0.748 148 L CB -0.860 41.141 42.059 -0.097 0.000 0.891 148 L HN 0.201 nan 8.230 nan 0.000 0.431 149 K N -0.064 120.326 120.400 -0.017 0.000 2.044 149 K HA -0.306 4.017 4.320 0.006 0.000 0.210 149 K C 2.317 178.924 176.600 0.012 0.000 1.049 149 K CA 2.240 58.529 56.287 0.004 0.000 0.927 149 K CB -0.242 32.265 32.500 0.012 0.000 0.713 149 K HN 0.469 nan 8.250 nan 0.000 0.443 150 K N 0.415 120.821 120.400 0.010 0.000 2.063 150 K HA -0.178 4.146 4.320 0.006 0.000 0.208 150 K C 1.739 178.352 176.600 0.022 0.000 1.048 150 K CA 1.735 58.030 56.287 0.014 0.000 0.928 150 K CB -0.001 32.506 32.500 0.012 0.000 0.713 150 K HN 0.039 nan 8.250 nan 0.000 0.442 151 E N 0.968 121.188 120.200 0.032 0.000 2.150 151 E HA -0.105 4.249 4.350 0.006 0.000 0.193 151 E C 2.034 178.683 176.600 0.081 0.000 0.985 151 E CA 0.850 57.287 56.400 0.061 0.000 0.814 151 E CB -0.153 29.595 29.700 0.080 0.000 0.752 151 E HN 0.406 nan 8.360 nan 0.000 0.466 152 L N 0.423 121.689 121.223 0.072 0.000 2.056 152 L HA -0.128 4.216 4.340 0.006 0.000 0.207 152 L C 2.430 179.309 176.870 0.015 0.000 1.078 152 L CA 0.926 55.805 54.840 0.066 0.000 0.749 152 L CB -0.363 41.728 42.059 0.052 0.000 0.901 152 L HN 0.020 nan 8.230 nan 0.000 0.433 153 R N 0.761 121.267 120.500 0.011 0.000 2.105 153 R HA -0.161 4.182 4.340 0.006 0.000 0.239 153 R C 2.157 178.450 176.300 -0.013 0.000 1.135 153 R CA 1.208 57.306 56.100 -0.003 0.000 0.967 153 R CB -0.562 29.739 30.300 0.001 0.000 0.861 153 R HN 0.390 nan 8.270 nan 0.000 0.442 154 K N 0.787 121.184 120.400 -0.004 0.000 2.113 154 K HA -0.143 4.181 4.320 0.006 0.000 0.208 154 K C 1.983 178.558 176.600 -0.042 0.000 1.047 154 K CA 1.664 57.944 56.287 -0.012 0.000 0.928 154 K CB -0.289 32.215 32.500 0.006 0.000 0.716 154 K HN 0.321 nan 8.250 nan 0.000 0.446 155 I N -3.609 116.918 120.570 -0.070 0.000 3.684 155 I HA 0.258 4.432 4.170 0.006 0.000 0.304 155 I C 0.768 176.807 176.117 -0.130 0.000 1.278 155 I CA 0.503 61.713 61.300 -0.150 0.000 1.272 155 I CB 0.590 38.388 38.000 -0.336 0.000 1.029 155 I HN 0.167 nan 8.210 nan 0.000 0.458 156 G N 0.983 109.735 108.800 -0.080 0.000 2.148 156 G HA2 -0.245 3.718 3.960 0.006 0.000 0.203 156 G HA3 -0.245 3.718 3.960 0.006 0.000 0.203 156 G C -0.289 174.577 174.900 -0.056 0.000 0.993 156 G CA 0.090 45.152 45.100 -0.065 0.000 0.661 156 G HN 0.522 nan 8.290 nan 0.000 0.518 157 D N 0.819 121.189 120.400 -0.049 0.000 2.428 157 D HA 0.451 5.094 4.640 0.006 0.000 0.221 157 D C 1.072 177.363 176.300 -0.015 0.000 1.123 157 D CA -0.421 53.560 54.000 -0.031 0.000 0.869 157 D CB 0.649 41.438 40.800 -0.019 0.000 1.032 157 D HN 0.207 nan 8.370 nan 0.000 0.506 158 E N 2.516 122.705 120.200 -0.018 0.000 2.474 158 E HA 0.000 4.354 4.350 0.006 0.000 0.195 158 E C 1.336 177.934 176.600 -0.003 0.000 1.039 158 E CA 0.096 56.489 56.400 -0.011 0.000 0.881 158 E CB 1.073 30.762 29.700 -0.019 0.000 0.970 158 E HN 0.443 nan 8.360 nan 0.000 0.486 159 V N -0.486 119.429 119.914 0.002 0.000 2.908 159 V HA 0.102 4.226 4.120 0.006 0.000 0.240 159 V C 0.786 176.914 176.094 0.056 0.000 1.117 159 V CA 0.562 62.871 62.300 0.016 0.000 1.133 159 V CB 0.277 32.100 31.823 0.000 0.000 0.857 159 V HN -0.041 nan 8.190 nan 0.000 0.478 160 T N 3.444 118.042 114.554 0.073 0.000 2.871 160 T HA 0.061 4.414 4.350 0.006 0.000 0.296 160 T C 0.190 174.982 174.700 0.153 0.000 0.998 160 T CA 0.598 62.783 62.100 0.142 0.000 1.162 160 T CB -0.447 68.461 68.868 0.067 0.000 0.947 160 T HN 0.544 nan 8.240 nan 0.000 0.536 161 N N 4.652 123.510 118.700 0.264 0.000 2.918 161 N HA 0.207 4.951 4.740 0.006 0.000 0.270 161 N C -2.826 172.853 175.510 0.282 0.000 1.536 161 N CA -1.552 51.615 53.050 0.194 0.000 0.877 161 N CB 1.165 39.711 38.487 0.098 0.000 1.190 161 N HN 0.322 nan 8.380 nan 0.000 0.492 162 P HA 0.168 nan 4.420 nan 0.000 0.276 162 P C 0.102 177.468 177.300 0.109 0.000 1.230 162 P CA 0.140 63.396 63.100 0.260 0.000 0.776 162 P CB 1.377 33.120 31.700 0.071 0.000 0.888 163 E N 1.804 122.053 120.200 0.083 0.000 2.550 163 E HA 0.142 4.495 4.350 0.006 0.000 0.206 163 E C 0.332 176.948 176.600 0.027 0.000 0.845 163 E CA 0.289 56.710 56.400 0.036 0.000 1.461 163 E CB 0.731 30.448 29.700 0.028 0.000 1.452 163 E HN 0.430 nan 8.360 nan 0.000 0.780 164 R N 0.050 120.572 120.500 0.037 0.000 2.803 164 R HA 0.485 4.828 4.340 0.006 0.000 0.276 164 R C -0.678 175.650 176.300 0.046 0.000 0.978 164 R CA -0.730 55.417 56.100 0.078 0.000 0.939 164 R CB 1.529 31.888 30.300 0.098 0.000 1.179 164 R HN -0.169 nan 8.270 nan 0.000 0.472 165 F N 0.191 120.171 119.950 0.050 0.000 2.506 165 F HA 0.021 4.550 4.527 0.004 0.000 0.351 165 F C 1.124 176.956 175.800 0.053 0.000 1.136 165 F CA 0.703 58.731 58.000 0.047 0.000 1.298 165 F CB 0.601 39.619 39.000 0.030 0.000 1.145 165 F HN 0.659 nan 8.300 nan 0.000 0.593 166 C N -0.166 119.272 119.300 0.229 0.000 6.011 166 C HA -0.173 4.290 4.460 0.006 0.000 0.235 166 C C -0.648 174.421 174.990 0.132 0.000 1.505 166 C CA 0.103 59.222 59.018 0.167 0.000 1.317 166 C CB -2.402 25.428 27.740 0.151 0.000 2.468 166 C HN 0.686 nan 8.230 nan 0.000 0.616 167 P HA -0.032 nan 4.420 nan 0.000 0.215 167 P C 0.462 177.808 177.300 0.078 0.000 1.153 167 P CA 2.111 65.281 63.100 0.117 0.000 0.853 167 P CB 0.273 32.050 31.700 0.129 0.000 0.788 174 P HA 0.313 nan 4.420 nan 0.000 0.281 174 P C -0.520 176.673 177.300 -0.179 0.000 1.252 174 P CA 0.127 63.040 63.100 -0.313 0.000 0.778 174 P CB 0.416 31.929 31.700 -0.312 0.000 0.895 175 G N 2.844 111.552 108.800 -0.153 0.000 4.662 175 G HA2 0.115 4.079 3.960 0.006 0.000 0.328 175 G HA3 0.115 4.079 3.960 0.006 0.000 0.328 175 G C 0.140 174.957 174.900 -0.138 0.000 1.451 175 G CA -0.264 44.731 45.100 -0.175 0.000 1.154 175 G HN 0.328 nan 8.290 nan 0.000 0.547 176 E N 0.169 120.290 120.200 -0.131 0.000 2.442 176 E HA 0.055 4.408 4.350 0.006 0.000 0.260 176 E C 1.477 178.010 176.600 -0.112 0.000 1.148 176 E CA 0.589 56.926 56.400 -0.104 0.000 0.976 176 E CB 1.194 30.839 29.700 -0.091 0.000 0.967 176 E HN 0.437 nan 8.360 nan 0.000 0.454 177 T N -2.271 112.230 114.554 -0.088 0.000 2.975 177 T HA -0.046 4.308 4.350 0.006 0.000 0.257 177 T C 0.370 175.019 174.700 -0.086 0.000 1.003 177 T CA -0.531 61.517 62.100 -0.086 0.000 0.932 177 T CB 0.289 69.121 68.868 -0.059 0.000 1.087 177 T HN 0.309 nan 8.240 nan 0.000 0.512 178 Q N 2.490 122.242 119.800 -0.079 0.000 2.339 178 Q HA 0.070 4.414 4.340 0.006 0.000 0.308 178 Q C -0.631 175.262 176.000 -0.179 0.000 1.097 178 Q CA 0.691 56.446 55.803 -0.081 0.000 1.007 178 Q CB -0.311 28.393 28.738 -0.056 0.000 1.051 178 Q HN 0.511 nan 8.270 nan 0.000 0.381 179 D N 0.594 120.839 120.400 -0.259 0.000 3.069 179 D HA -0.092 4.552 4.640 0.006 0.000 0.206 179 D C -0.804 174.799 176.300 -1.162 0.000 1.046 179 D CA 1.046 54.676 54.000 -0.617 0.000 0.860 179 D CB -1.133 39.394 40.800 -0.454 0.000 1.056 179 D HN 0.813 nan 8.370 nan 0.000 0.450 180 T N -3.042 111.213 114.554 -0.499 0.000 2.932 180 T HA 0.817 5.171 4.350 0.006 0.000 0.289 180 T C 0.117 174.878 174.700 0.101 0.000 1.039 180 T CA -0.389 61.555 62.100 -0.261 0.000 1.024 180 T CB 3.164 71.951 68.868 -0.135 0.000 1.090 180 T HN 0.024 nan 8.240 nan 0.000 0.496 181 S N -0.306 115.514 115.700 0.200 0.000 2.880 181 S HA 0.851 5.324 4.470 0.006 0.000 0.308 181 S C -0.962 173.736 174.600 0.163 0.000 1.195 181 S CA -0.236 58.092 58.200 0.213 0.000 0.866 181 S CB 1.190 64.567 63.200 0.295 0.000 1.254 181 S HN 1.398 nan 8.310 nan 0.000 0.571 182 T N -1.097 113.528 114.554 0.119 0.000 2.916 182 T HA 0.770 5.124 4.350 0.006 0.000 0.292 182 T C 1.105 175.847 174.700 0.069 0.000 1.055 182 T CA -0.073 62.093 62.100 0.109 0.000 1.009 182 T CB 1.141 70.029 68.868 0.033 0.000 1.118 182 T HN 0.885 nan 8.240 nan 0.000 0.497 183 A N 1.129 123.987 122.820 0.064 0.000 1.908 183 A HA -0.064 4.259 4.320 0.006 0.000 0.218 183 A C 2.410 180.017 177.584 0.038 0.000 1.181 183 A CA 1.802 53.871 52.037 0.053 0.000 0.627 183 A CB -0.907 18.135 19.000 0.069 0.000 0.818 183 A HN 0.937 nan 8.150 nan 0.000 0.445 184 R N -0.473 119.936 120.500 -0.152 0.000 2.080 184 R HA -0.157 4.186 4.340 0.006 0.000 0.236 184 R C 2.335 178.492 176.300 -0.239 0.000 1.137 184 R CA 1.636 57.414 56.100 -0.538 0.000 0.943 184 R CB -0.443 29.408 30.300 -0.748 0.000 0.846 184 R HN 0.456 nan 8.270 nan 0.000 0.431 185 A N 0.743 123.486 122.820 -0.129 0.000 1.969 185 A HA -0.096 4.228 4.320 0.006 0.000 0.218 185 A C 2.193 179.771 177.584 -0.010 0.000 1.169 185 A CA 1.049 53.049 52.037 -0.062 0.000 0.635 185 A CB -0.371 18.614 19.000 -0.026 0.000 0.810 185 A HN 0.341 nan 8.150 nan 0.000 0.445 186 L N -0.495 120.739 121.223 0.018 0.000 2.109 186 L HA -0.110 4.234 4.340 0.006 0.000 0.207 186 L C 2.671 179.573 176.870 0.053 0.000 1.086 186 L CA 1.231 56.094 54.840 0.038 0.000 0.760 186 L CB -0.509 41.577 42.059 0.046 0.000 0.910 186 L HN 0.409 nan 8.230 nan 0.000 0.437 187 V N -1.448 118.516 119.914 0.084 0.000 2.343 187 V HA -0.247 3.876 4.120 0.006 0.000 0.247 187 V C 2.306 178.451 176.094 0.086 0.000 1.051 187 V CA 2.529 64.900 62.300 0.119 0.000 1.036 187 V CB -0.560 31.407 31.823 0.240 0.000 0.654 187 V HN 0.456 nan 8.190 nan 0.000 0.451 188 T N 0.648 115.232 114.554 0.050 0.000 2.708 188 T HA -0.157 4.197 4.350 0.006 0.000 0.266 188 T C 2.106 176.798 174.700 -0.013 0.000 1.037 188 T CA 2.124 64.229 62.100 0.009 0.000 1.146 188 T CB -0.513 68.330 68.868 -0.040 0.000 0.865 188 T HN 0.615 nan 8.240 nan 0.000 0.435 189 S N 1.271 116.969 115.700 -0.003 0.000 2.368 189 S HA -0.013 4.460 4.470 0.006 0.000 0.224 189 S C 1.956 176.622 174.600 0.111 0.000 1.029 189 S CA 0.654 58.859 58.200 0.008 0.000 0.988 189 S CB -0.504 62.734 63.200 0.064 0.000 0.838 189 S HN 0.275 nan 8.310 nan 0.000 0.462 190 L N 2.373 123.669 121.223 0.123 0.000 2.012 190 L HA -0.033 4.310 4.340 0.006 0.000 0.210 190 L C 2.340 179.283 176.870 0.121 0.000 1.073 190 L CA 1.807 56.737 54.840 0.150 0.000 0.748 190 L CB -0.628 41.483 42.059 0.087 0.000 0.891 190 L HN 0.141 nan 8.230 nan 0.000 0.431 191 R N -0.580 119.955 120.500 0.058 0.000 2.091 191 R HA -0.195 4.149 4.340 0.006 0.000 0.238 191 R C 2.104 178.413 176.300 0.014 0.000 1.136 191 R CA 1.494 57.611 56.100 0.029 0.000 0.959 191 R CB -0.417 29.891 30.300 0.014 0.000 0.856 191 R HN 0.556 nan 8.270 nan 0.000 0.437 192 A N 0.234 123.027 122.820 -0.045 0.000 1.877 192 A HA -0.154 4.170 4.320 0.006 0.000 0.216 192 A C 1.907 179.405 177.584 -0.144 0.000 1.186 192 A CA 1.303 53.247 52.037 -0.156 0.000 0.620 192 A CB -0.608 18.205 19.000 -0.312 0.000 0.822 192 A HN 0.345 nan 8.150 nan 0.000 0.443 193 F N -0.344 119.615 119.950 0.017 0.000 2.187 193 F HA 0.110 4.640 4.527 0.005 0.000 0.295 193 F C 2.718 178.541 175.800 0.039 0.000 1.091 193 F CA 0.993 59.008 58.000 0.025 0.000 1.308 193 F CB -0.458 38.557 39.000 0.025 0.000 1.030 193 F HN 0.240 nan 8.300 nan 0.000 0.487 194 A N -1.365 121.593 122.820 0.231 0.000 2.030 194 A HA 0.143 4.466 4.320 0.006 0.000 0.215 194 A C 1.635 179.307 177.584 0.147 0.000 1.164 194 A CA 1.115 53.261 52.037 0.181 0.000 0.697 194 A CB -0.120 18.985 19.000 0.175 0.000 0.827 194 A HN 0.281 nan 8.150 nan 0.000 0.457 195 L N -1.705 119.582 121.223 0.105 0.000 3.076 195 L HA 0.337 4.681 4.340 0.006 0.000 0.271 195 L C 1.096 177.997 176.870 0.053 0.000 1.152 195 L CA 0.638 55.530 54.840 0.085 0.000 0.996 195 L CB -0.206 41.885 42.059 0.054 0.000 1.453 195 L HN 0.356 nan 8.230 nan 0.000 0.571 196 E N -0.715 119.505 120.200 0.033 0.000 3.834 196 E HA 0.190 4.544 4.350 0.006 0.000 0.318 196 E C -0.266 176.339 176.600 0.007 0.000 0.680 196 E CA -0.389 56.016 56.400 0.008 0.000 1.860 196 E CB 0.571 30.259 29.700 -0.020 0.000 2.061 196 E HN -0.041 nan 8.360 nan 0.000 0.447 197 D N -0.121 120.268 120.400 -0.017 0.000 2.623 197 D HA 0.102 4.746 4.640 0.006 0.000 0.252 197 D C 0.279 176.567 176.300 -0.019 0.000 1.294 197 D CA 0.079 54.073 54.000 -0.009 0.000 0.824 197 D CB 0.637 41.430 40.800 -0.012 0.000 1.070 197 D HN 0.013 nan 8.370 nan 0.000 0.487 198 K N 0.051 120.426 120.400 -0.043 0.000 2.418 198 K HA 0.184 4.508 4.320 0.006 0.000 0.195 198 K C 0.792 177.448 176.600 0.094 0.000 1.035 198 K CA 0.332 56.588 56.287 -0.051 0.000 1.003 198 K CB 1.111 33.419 32.500 -0.321 0.000 0.793 198 K HN 0.233 nan 8.250 nan 0.000 0.494 199 L N 1.434 122.723 121.223 0.109 0.000 2.393 199 L HA 0.375 4.719 4.340 0.006 0.000 0.260 199 L C -2.489 174.423 176.870 0.069 0.000 1.002 199 L CA -2.196 52.715 54.840 0.119 0.000 0.818 199 L CB 2.695 44.852 42.059 0.163 0.000 1.369 199 L HN -0.160 nan 8.230 nan 0.000 0.412 200 P HA 0.116 nan 4.420 nan 0.000 0.276 200 P C 0.383 177.698 177.300 0.025 0.000 1.252 200 P CA -0.459 62.660 63.100 0.031 0.000 0.802 200 P CB 1.247 32.961 31.700 0.024 0.000 1.035 201 S N 0.224 115.931 115.700 0.013 0.000 2.382 201 S HA -0.183 4.291 4.470 0.006 0.000 0.228 201 S C 1.508 176.101 174.600 -0.013 0.000 1.027 201 S CA 1.142 59.345 58.200 0.005 0.000 0.991 201 S CB -0.995 62.204 63.200 -0.002 0.000 0.823 201 S HN 0.513 nan 8.310 nan 0.000 0.469 202 E N 1.248 121.437 120.200 -0.018 0.000 2.204 202 E HA -0.042 4.311 4.350 0.006 0.000 0.194 202 E C 2.124 178.692 176.600 -0.053 0.000 0.989 202 E CA 0.926 57.302 56.400 -0.040 0.000 0.824 202 E CB -0.048 29.631 29.700 -0.035 0.000 0.756 202 E HN 0.622 nan 8.360 nan 0.000 0.477 203 K N 0.352 120.739 120.400 -0.023 0.000 2.137 203 K HA 0.016 4.340 4.320 0.006 0.000 0.202 203 K C 2.157 178.751 176.600 -0.010 0.000 1.052 203 K CA 0.261 56.539 56.287 -0.015 0.000 0.961 203 K CB 0.034 32.550 32.500 0.028 0.000 0.741 203 K HN -0.062 nan 8.250 nan 0.000 0.452 204 R N 1.568 122.079 120.500 0.018 0.000 2.112 204 R HA -0.211 4.133 4.340 0.006 0.000 0.242 204 R C 2.054 178.347 176.300 -0.011 0.000 1.137 204 R CA 2.091 58.213 56.100 0.036 0.000 0.944 204 R CB -0.179 30.151 30.300 0.050 0.000 0.857 204 R HN 0.302 nan 8.270 nan 0.000 0.435 205 E N 0.352 120.518 120.200 -0.058 0.000 2.118 205 E HA -0.217 4.136 4.350 0.006 0.000 0.195 205 E C 2.104 178.575 176.600 -0.216 0.000 0.992 205 E CA 1.191 57.522 56.400 -0.115 0.000 0.804 205 E CB -0.196 29.430 29.700 -0.124 0.000 0.741 205 E HN 0.331 nan 8.360 nan 0.000 0.458 206 L N 0.378 121.426 121.223 -0.291 0.000 2.017 206 L HA -0.184 4.159 4.340 0.006 0.000 0.208 206 L C 2.521 179.036 176.870 -0.592 0.000 1.073 206 L CA 0.598 55.057 54.840 -0.635 0.000 0.745 206 L CB -0.329 41.326 42.059 -0.672 0.000 0.894 206 L HN 0.197 nan 8.230 nan 0.000 0.432 207 L N 0.039 121.167 121.223 -0.159 0.000 2.017 207 L HA -0.188 4.156 4.340 0.006 0.000 0.208 207 L C 2.302 179.237 176.870 0.109 0.000 1.073 207 L CA 1.745 56.658 54.840 0.121 0.000 0.745 207 L CB -0.348 41.788 42.059 0.128 0.000 0.894 207 L HN 0.072 nan 8.230 nan 0.000 0.432 208 I N -0.217 120.381 120.570 0.047 0.000 2.226 208 I HA -0.295 3.878 4.170 0.006 0.000 0.245 208 I C 2.201 178.333 176.117 0.025 0.000 1.100 208 I CA 1.743 63.099 61.300 0.093 0.000 1.374 208 I CB -0.412 37.642 38.000 0.090 0.000 1.057 208 I HN 0.407 nan 8.210 nan 0.000 0.413 209 D N 0.143 120.478 120.400 -0.108 0.000 2.097 209 D HA -0.234 4.410 4.640 0.006 0.000 0.195 209 D C 2.068 178.350 176.300 -0.030 0.000 0.989 209 D CA 1.400 55.313 54.000 -0.144 0.000 0.827 209 D CB -0.047 40.589 40.800 -0.274 0.000 0.966 209 D HN 0.235 nan 8.370 nan 0.000 0.456 210 W N 0.455 121.757 121.300 0.004 0.000 2.355 210 W HA -0.078 4.586 4.660 0.007 0.000 0.309 210 W C 2.317 178.838 176.519 0.002 0.000 1.206 210 W CA 0.629 57.975 57.345 0.001 0.000 1.284 210 W CB -0.971 28.490 29.460 0.001 0.000 1.145 210 W HN 0.205 nan 8.180 nan 0.000 0.502 211 M N -0.097 119.660 119.600 0.263 0.000 2.229 211 M HA -0.159 4.325 4.480 0.006 0.000 0.264 211 M C 1.913 178.296 176.300 0.138 0.000 1.063 211 M CA 1.436 56.839 55.300 0.172 0.000 1.114 211 M CB -0.551 32.150 32.600 0.169 0.000 1.387 211 M HN -0.119 nan 8.290 nan 0.000 0.420 212 K N 0.242 120.718 120.400 0.126 0.000 2.148 212 K HA -0.076 4.248 4.320 0.006 0.000 0.204 212 K C 1.432 178.071 176.600 0.066 0.000 1.050 212 K CA 0.964 57.308 56.287 0.094 0.000 0.942 212 K CB 0.005 32.520 32.500 0.026 0.000 0.724 212 K HN 0.339 nan 8.250 nan 0.000 0.446 213 R N 1.130 121.671 120.500 0.069 0.000 2.426 213 R HA 0.076 4.419 4.340 0.006 0.000 0.263 213 R C -0.002 176.306 176.300 0.013 0.000 0.961 213 R CA -0.370 55.759 56.100 0.048 0.000 1.086 213 R CB -0.157 30.183 30.300 0.068 0.000 1.186 213 R HN 0.091 nan 8.270 nan 0.000 0.537 214 N N 1.551 120.260 118.700 0.015 0.000 2.356 214 N HA -0.097 4.646 4.740 0.006 0.000 0.252 214 N C 1.066 176.520 175.510 -0.093 0.000 1.241 214 N CA 0.705 53.726 53.050 -0.048 0.000 0.861 214 N CB 1.070 39.553 38.487 -0.008 0.000 1.075 214 N HN 0.119 nan 8.380 nan 0.000 0.461 215 T N -1.719 112.713 114.554 -0.203 0.000 3.060 215 T HA -0.005 4.348 4.350 0.006 0.000 0.249 215 T C 1.283 175.932 174.700 -0.086 0.000 1.079 215 T CA 0.816 62.812 62.100 -0.174 0.000 1.013 215 T CB -0.442 68.227 68.868 -0.331 0.000 0.975 215 T HN 0.562 nan 8.240 nan 0.000 0.518 216 T N -2.295 112.218 114.554 -0.068 0.000 3.069 216 T HA 0.386 4.739 4.350 0.006 0.000 0.252 216 T C 1.554 176.247 174.700 -0.012 0.000 1.053 216 T CA 0.283 62.371 62.100 -0.019 0.000 0.964 216 T CB 0.065 68.932 68.868 -0.002 0.000 1.005 216 T HN 0.372 nan 8.240 nan 0.000 0.532 217 G N 0.506 109.297 108.800 -0.014 0.000 3.899 217 G HA2 0.260 4.223 3.960 0.006 0.000 0.293 217 G HA3 0.260 4.223 3.960 0.006 0.000 0.293 217 G C 0.397 175.295 174.900 -0.004 0.000 1.054 217 G CA -0.316 44.777 45.100 -0.012 0.000 0.846 217 G HN 0.243 nan 8.290 nan 0.000 0.525 218 D N 1.404 121.806 120.400 0.003 0.000 2.218 218 D HA -0.057 4.587 4.640 0.006 0.000 0.204 218 D C 2.377 178.680 176.300 0.005 0.000 0.976 218 D CA 1.219 55.223 54.000 0.008 0.000 0.853 218 D CB 0.225 41.033 40.800 0.013 0.000 0.939 218 D HN 0.375 nan 8.370 nan 0.000 0.481 219 A N -0.858 121.964 122.820 0.005 0.000 2.308 219 A HA 0.251 4.575 4.320 0.006 0.000 0.217 219 A C 1.123 178.699 177.584 -0.013 0.000 1.216 219 A CA 0.024 52.063 52.037 0.004 0.000 0.864 219 A CB 0.147 19.159 19.000 0.020 0.000 0.902 219 A HN 0.038 nan 8.150 nan 0.000 0.499 220 L N -1.448 119.761 121.223 -0.024 0.000 2.638 220 L HA 0.418 4.762 4.340 0.006 0.000 0.205 220 L C 1.941 178.786 176.870 -0.042 0.000 1.696 220 L CA 0.029 54.842 54.840 -0.045 0.000 3.037 220 L CB -0.860 41.162 42.059 -0.061 0.000 2.844 220 L HN 0.159 nan 8.230 nan 0.000 0.836 221 I N -0.155 120.391 120.570 -0.040 0.000 2.248 221 I HA -0.323 3.850 4.170 0.006 0.000 0.248 221 I C 2.594 178.699 176.117 -0.019 0.000 1.107 221 I CA 1.452 62.734 61.300 -0.031 0.000 1.373 221 I CB -0.308 37.678 38.000 -0.024 0.000 1.055 221 I HN 0.390 nan 8.210 nan 0.000 0.418 222 R N 0.539 121.037 120.500 -0.004 0.000 2.152 222 R HA -0.107 4.237 4.340 0.006 0.000 0.232 222 R C 2.171 178.465 176.300 -0.011 0.000 1.117 222 R CA 1.309 57.415 56.100 0.009 0.000 0.981 222 R CB -0.321 29.992 30.300 0.022 0.000 0.870 222 R HN 0.374 nan 8.270 nan 0.000 0.451 223 A N -0.033 122.775 122.820 -0.020 0.000 2.208 223 A HA 0.104 4.427 4.320 0.006 0.000 0.209 223 A C 1.754 179.310 177.584 -0.047 0.000 1.161 223 A CA 0.951 52.972 52.037 -0.027 0.000 0.782 223 A CB 0.128 19.118 19.000 -0.018 0.000 0.816 223 A HN 0.401 nan 8.150 nan 0.000 0.477 224 G N -1.336 107.429 108.800 -0.059 0.000 3.192 224 G HA2 0.421 4.384 3.960 0.006 0.000 0.239 224 G HA3 0.421 4.384 3.960 0.006 0.000 0.239 224 G C -0.004 174.821 174.900 -0.124 0.000 1.084 224 G CA 0.162 45.215 45.100 -0.079 0.000 0.784 224 G HN 0.177 nan 8.290 nan 0.000 0.540 225 V N 1.481 121.314 119.914 -0.134 0.000 2.630 225 V HA 0.420 4.543 4.120 0.006 0.000 0.305 225 V C -1.928 173.964 176.094 -0.337 0.000 1.046 225 V CA -1.660 60.505 62.300 -0.226 0.000 0.934 225 V CB 2.344 34.111 31.823 -0.093 0.000 1.003 225 V HN 0.033 nan 8.190 nan 0.000 0.451 226 P HA 0.072 nan 4.420 nan 0.000 0.270 226 P C -0.420 176.658 177.300 -0.371 0.000 1.223 226 P CA -0.279 62.445 63.100 -0.628 0.000 0.785 226 P CB 0.313 31.376 31.700 -1.062 0.000 0.923 227 D N 0.878 121.191 120.400 -0.144 0.000 2.488 227 D HA 0.058 4.702 4.640 0.006 0.000 0.238 227 D C 1.262 177.677 176.300 0.192 0.000 1.138 227 D CA 1.725 55.736 54.000 0.019 0.000 0.873 227 D CB 0.187 41.000 40.800 0.023 0.000 1.183 227 D HN 0.689 nan 8.370 nan 0.000 0.458 228 G N 3.075 111.995 108.800 0.199 0.000 2.153 228 G HA2 -0.266 3.698 3.960 0.006 0.000 0.252 228 G HA3 -0.266 3.698 3.960 0.006 0.000 0.252 228 G C -0.333 174.796 174.900 0.382 0.000 0.994 228 G CA 0.142 45.388 45.100 0.243 0.000 0.698 228 G HN 0.422 nan 8.290 nan 0.000 0.521 229 W N 1.280 122.610 121.300 0.050 0.000 2.349 229 W HA 0.606 5.270 4.660 0.006 0.000 0.309 229 W C 0.493 177.079 176.519 0.112 0.000 1.083 229 W CA -1.582 55.813 57.345 0.082 0.000 1.224 229 W CB 0.739 30.242 29.460 0.072 0.000 1.256 229 W HN 0.078 nan 8.180 nan 0.000 0.461 230 E N 1.809 122.202 120.200 0.323 0.000 2.384 230 E HA 0.233 4.587 4.350 0.006 0.000 0.266 230 E C -0.706 176.162 176.600 0.446 0.000 1.012 230 E CA 0.130 56.701 56.400 0.286 0.000 0.901 230 E CB 1.358 31.139 29.700 0.135 0.000 0.967 230 E HN 0.105 nan 8.360 nan 0.000 0.435 231 V N 1.935 122.050 119.914 0.334 0.000 2.588 231 V HA 0.495 4.619 4.120 0.006 0.000 0.304 231 V C -0.372 175.903 176.094 0.302 0.000 1.042 231 V CA -0.824 61.660 62.300 0.306 0.000 0.877 231 V CB 1.814 33.741 31.823 0.173 0.000 0.996 231 V HN 0.728 nan 8.190 nan 0.000 0.425 232 A N 4.202 127.232 122.820 0.351 0.000 2.287 232 A HA 0.821 5.144 4.320 0.006 0.000 0.317 232 A C -0.580 177.092 177.584 0.146 0.000 1.220 232 A CA -0.439 51.758 52.037 0.268 0.000 0.835 232 A CB 0.604 19.844 19.000 0.400 0.000 1.180 232 A HN 0.920 nan 8.150 nan 0.000 0.500 233 D N 1.465 121.925 120.400 0.101 0.000 2.579 233 D HA 0.633 5.277 4.640 0.006 0.000 0.257 233 D C -1.188 175.135 176.300 0.040 0.000 1.176 233 D CA -0.643 53.390 54.000 0.055 0.000 0.914 233 D CB 1.881 42.701 40.800 0.034 0.000 1.431 233 D HN 0.222 nan 8.370 nan 0.000 0.454 234 K N 0.478 120.888 120.400 0.018 0.000 2.507 234 K HA 0.388 4.711 4.320 0.006 0.000 0.251 234 K C -0.842 175.751 176.600 -0.012 0.000 0.943 234 K CA -0.386 55.904 56.287 0.005 0.000 0.794 234 K CB 1.626 34.129 32.500 0.005 0.000 1.188 234 K HN 0.593 nan 8.250 nan 0.000 0.428 235 T N -0.108 114.434 114.554 -0.019 0.000 2.902 235 T HA 0.850 5.204 4.350 0.006 0.000 0.280 235 T C 0.383 175.061 174.700 -0.037 0.000 0.992 235 T CA -0.592 61.483 62.100 -0.043 0.000 1.015 235 T CB 1.576 70.413 68.868 -0.051 0.000 1.044 235 T HN 0.575 nan 8.240 nan 0.000 0.520 236 G N -1.001 107.758 108.800 -0.068 0.000 2.690 236 G HA2 0.757 4.721 3.960 0.006 0.000 0.291 236 G HA3 0.757 4.721 3.960 0.006 0.000 0.291 236 G C -1.664 173.160 174.900 -0.125 0.000 1.403 236 G CA -0.701 44.370 45.100 -0.047 0.000 0.864 236 G HN 1.159 nan 8.290 nan 0.000 0.480 237 A N -0.850 121.921 122.820 -0.082 0.000 2.547 237 A HA 1.081 5.405 4.320 0.006 0.000 0.297 237 A C -0.310 177.287 177.584 0.020 0.000 1.056 237 A CA 0.268 52.237 52.037 -0.114 0.000 0.688 237 A CB 1.451 20.380 19.000 -0.119 0.000 1.282 237 A HN 2.562 nan 8.150 nan 0.000 0.400 241 Y N 0.349 120.684 120.300 0.058 0.000 3.721 241 Y HA -0.113 4.433 4.550 -0.007 0.000 0.218 241 Y C 1.593 177.553 175.900 0.101 0.000 1.188 241 Y CA 1.750 59.889 58.100 0.065 0.000 1.607 241 Y CB -1.875 36.613 38.460 0.047 0.000 1.496 241 Y HN 2.263 nan 8.280 nan 0.000 0.626 242 G N -0.265 108.651 108.800 0.193 0.000 2.258 242 G HA2 -0.330 3.634 3.960 0.006 0.000 0.274 242 G HA3 -0.330 3.634 3.960 0.006 0.000 0.274 242 G C 0.247 175.294 174.900 0.245 0.000 1.021 242 G CA 0.516 45.762 45.100 0.244 0.000 0.798 242 G HN 0.569 nan 8.290 nan 0.000 0.507 243 T N -0.068 114.608 114.554 0.204 0.000 2.834 243 T HA 0.477 4.830 4.350 0.006 0.000 0.298 243 T C 0.479 175.149 174.700 -0.050 0.000 0.966 243 T CA 0.434 62.606 62.100 0.121 0.000 1.141 243 T CB 1.067 70.013 68.868 0.131 0.000 0.905 243 T HN 0.602 nan 8.240 nan 0.000 0.535 244 R N 3.385 123.800 120.500 -0.142 0.000 2.531 244 R HA 0.355 4.699 4.340 0.006 0.000 0.293 244 R C -1.479 174.669 176.300 -0.254 0.000 1.124 244 R CA -0.556 55.325 56.100 -0.364 0.000 0.945 244 R CB 0.280 30.256 30.300 -0.540 0.000 1.195 244 R HN 0.470 nan 8.270 nan 0.000 0.433 245 N N 1.824 120.395 118.700 -0.215 0.000 2.335 245 N HA 0.462 5.206 4.740 0.006 0.000 0.304 245 N C -1.546 173.883 175.510 -0.134 0.000 1.135 245 N CA -0.639 52.312 53.050 -0.165 0.000 0.817 245 N CB 1.919 40.346 38.487 -0.101 0.000 1.294 245 N HN 0.519 nan 8.380 nan 0.000 0.497 246 D N 0.309 120.642 120.400 -0.112 0.000 2.947 246 D HA 0.473 5.117 4.640 0.006 0.000 0.224 246 D C -1.012 175.255 176.300 -0.055 0.000 1.230 246 D CA -0.483 53.473 54.000 -0.074 0.000 0.871 246 D CB 1.628 42.384 40.800 -0.073 0.000 1.671 246 D HN 0.502 nan 8.370 nan 0.000 0.507 247 I N -0.366 120.186 120.570 -0.029 0.000 2.646 247 I HA 0.997 5.170 4.170 0.006 0.000 0.299 247 I C -1.000 175.114 176.117 -0.005 0.000 1.036 247 I CA -0.828 60.464 61.300 -0.014 0.000 1.074 247 I CB 2.127 40.127 38.000 0.001 0.000 1.258 247 I HN 0.409 nan 8.210 nan 0.000 0.430 248 A N 5.455 128.268 122.820 -0.012 0.000 2.604 248 A HA 0.819 5.143 4.320 0.006 0.000 0.295 248 A C -1.350 176.194 177.584 -0.068 0.000 1.067 248 A CA -0.602 51.426 52.037 -0.014 0.000 0.683 248 A CB 1.449 20.444 19.000 -0.008 0.000 1.281 248 A HN 0.711 nan 8.150 nan 0.000 0.407 249 I N 1.158 121.659 120.570 -0.114 0.000 2.404 249 I HA 0.534 4.708 4.170 0.006 0.000 0.293 249 I C -0.715 175.150 176.117 -0.420 0.000 0.992 249 I CA -0.282 60.794 61.300 -0.373 0.000 1.149 249 I CB 1.739 39.397 38.000 -0.569 0.000 1.315 249 I HN 0.469 nan 8.210 nan 0.000 0.446 250 I N 4.811 125.124 120.570 -0.428 0.000 2.418 250 I HA 0.300 4.473 4.170 0.006 0.000 0.287 250 I C -1.039 174.961 176.117 -0.194 0.000 1.008 250 I CA -0.461 60.773 61.300 -0.111 0.000 1.104 250 I CB 1.463 39.497 38.000 0.056 0.000 1.264 250 I HN 0.418 nan 8.210 nan 0.000 0.438 251 W N 7.948 129.288 121.300 0.067 0.000 2.314 251 W HA 0.333 4.996 4.660 0.006 0.000 0.310 251 W C -2.230 174.141 176.519 -0.246 0.000 1.075 251 W CA -1.548 55.761 57.345 -0.059 0.000 1.253 251 W CB 1.669 31.089 29.460 -0.068 0.000 1.238 251 W HN 0.170 nan 8.180 nan 0.000 0.440 255 K N 0.510 120.761 120.400 -0.248 0.000 2.468 255 K HA 0.544 4.868 4.320 0.006 0.000 0.252 255 K C -0.585 175.939 176.600 -0.126 0.000 0.932 255 K CA 0.378 56.581 56.287 -0.139 0.000 0.794 255 K CB 1.926 34.369 32.500 -0.095 0.000 1.241 255 K HN 0.488 nan 8.250 nan 0.000 0.428 256 G N 2.356 111.117 108.800 -0.065 0.000 2.408 256 G HA2 -0.120 3.844 3.960 0.006 0.000 0.682 256 G HA3 -0.120 3.844 3.960 0.006 0.000 0.682 256 G C -1.564 173.329 174.900 -0.011 0.000 1.303 256 G CA -0.962 44.111 45.100 -0.045 0.000 0.966 256 G HN 0.572 nan 8.290 nan 0.000 0.560 257 D N 2.014 122.404 120.400 -0.017 0.000 2.382 257 D HA 0.452 5.095 4.640 0.006 0.000 0.245 257 D C -1.461 174.789 176.300 -0.083 0.000 1.120 257 D CA -0.310 53.680 54.000 -0.017 0.000 0.890 257 D CB 1.070 41.856 40.800 -0.023 0.000 1.201 257 D HN 0.302 nan 8.370 nan 0.000 0.433 258 P HA 0.013 nan 4.420 nan 0.000 0.269 258 P C -0.385 176.757 177.300 -0.263 0.000 1.215 258 P CA -0.301 62.556 63.100 -0.405 0.000 0.780 258 P CB 0.705 31.904 31.700 -0.835 0.000 0.898 259 V N 3.128 122.894 119.914 -0.246 0.000 2.481 259 V HA 0.242 4.366 4.120 0.006 0.000 0.286 259 V C 0.557 176.525 176.094 -0.210 0.000 1.042 259 V CA -0.553 61.648 62.300 -0.165 0.000 0.928 259 V CB 1.709 33.488 31.823 -0.072 0.000 0.986 259 V HN 0.422 nan 8.190 nan 0.000 0.462 260 V N 7.283 127.103 119.914 -0.158 0.000 2.459 260 V HA 0.802 4.925 4.120 0.006 0.000 0.295 260 V C -1.156 174.887 176.094 -0.086 0.000 1.029 260 V CA -0.519 61.709 62.300 -0.121 0.000 0.874 260 V CB 1.578 33.344 31.823 -0.094 0.000 0.985 260 V HN 0.737 nan 8.190 nan 0.000 0.438 261 L N 6.427 127.614 121.223 -0.059 0.000 2.436 261 L HA 0.984 5.328 4.340 0.006 0.000 0.268 261 L C -0.420 176.442 176.870 -0.014 0.000 0.974 261 L CA -0.144 54.665 54.840 -0.051 0.000 0.826 261 L CB 1.774 43.798 42.059 -0.058 0.000 1.291 261 L HN 0.980 nan 8.230 nan 0.000 0.406 262 A N 4.433 127.258 122.820 0.009 0.000 2.343 262 A HA 0.837 5.161 4.320 0.006 0.000 0.316 262 A C -1.534 176.014 177.584 -0.059 0.000 1.104 262 A CA -0.535 51.496 52.037 -0.010 0.000 0.768 262 A CB 1.706 20.722 19.000 0.027 0.000 1.213 262 A HN 0.545 nan 8.150 nan 0.000 0.456 263 V N 4.058 123.910 119.914 -0.103 0.000 2.376 263 V HA 0.444 4.568 4.120 0.006 0.000 0.287 263 V C -0.393 175.562 176.094 -0.231 0.000 1.015 263 V CA -0.172 62.033 62.300 -0.158 0.000 0.834 263 V CB 0.932 32.679 31.823 -0.127 0.000 1.001 263 V HN 0.787 nan 8.190 nan 0.000 0.428 264 L N 4.138 125.132 121.223 -0.381 0.000 2.333 264 L HA 0.943 5.287 4.340 0.006 0.000 0.269 264 L C -0.031 176.376 176.870 -0.772 0.000 1.010 264 L CA -0.379 54.091 54.840 -0.618 0.000 0.818 264 L CB 2.386 43.893 42.059 -0.920 0.000 1.306 264 L HN 0.784 nan 8.230 nan 0.000 0.430 265 S N 0.364 115.709 115.700 -0.592 0.000 2.565 265 S HA 0.865 5.339 4.470 0.006 0.000 0.269 265 S C -0.930 173.747 174.600 0.129 0.000 1.153 265 S CA -0.394 57.685 58.200 -0.202 0.000 0.835 265 S CB 2.064 65.200 63.200 -0.106 0.000 1.122 265 S HN 0.848 nan 8.310 nan 0.000 0.462 266 S N 0.931 116.834 115.700 0.338 0.000 2.636 266 S HA 0.827 5.301 4.470 0.006 0.000 0.268 266 S C -1.366 173.384 174.600 0.250 0.000 1.159 266 S CA -1.166 57.218 58.200 0.308 0.000 0.815 266 S CB 1.395 64.807 63.200 0.355 0.000 1.130 266 S HN 1.041 nan 8.310 nan 0.000 0.471 267 R N -0.432 120.207 120.500 0.233 0.000 2.855 267 R HA 0.489 4.833 4.340 0.006 0.000 0.266 267 R C -0.325 176.108 176.300 0.221 0.000 1.034 267 R CA -0.881 55.338 56.100 0.198 0.000 0.944 267 R CB 0.718 31.122 30.300 0.173 0.000 1.219 267 R HN 0.604 nan 8.270 nan 0.000 0.474 268 D N 1.090 121.592 120.400 0.170 0.000 2.097 268 D HA -0.068 4.575 4.640 0.006 0.000 0.197 268 D C -0.048 176.387 176.300 0.225 0.000 0.984 268 D CA 1.661 55.765 54.000 0.173 0.000 0.826 268 D CB 0.324 41.188 40.800 0.107 0.000 0.973 268 D HN 0.088 nan 8.370 nan 0.000 0.460 269 K N 1.193 121.652 120.400 0.099 0.000 2.130 269 K HA 0.137 4.461 4.320 0.006 0.000 0.268 269 K C 0.939 177.312 176.600 -0.378 0.000 0.983 269 K CA -0.375 55.877 56.287 -0.058 0.000 0.893 269 K CB 2.017 34.486 32.500 -0.052 0.000 1.066 269 K HN -0.093 nan 8.250 nan 0.000 0.450 270 K N 1.547 121.450 120.400 -0.828 0.000 2.160 270 K HA -0.203 4.121 4.320 0.006 0.000 0.206 270 K C 0.493 176.778 176.600 -0.524 0.000 1.047 270 K CA 2.218 57.729 56.287 -1.292 0.000 0.930 270 K CB 0.200 32.166 32.500 -0.890 0.000 0.720 270 K HN 0.626 nan 8.250 nan 0.000 0.450 271 D N -0.258 119.969 120.400 -0.289 0.000 2.363 271 D HA 0.085 4.729 4.640 0.006 0.000 0.214 271 D C 0.023 176.266 176.300 -0.095 0.000 1.093 271 D CA -0.150 53.760 54.000 -0.150 0.000 0.837 271 D CB -0.007 40.729 40.800 -0.107 0.000 0.948 271 D HN 0.234 nan 8.370 nan 0.000 0.507 272 A N 0.587 123.356 122.820 -0.086 0.000 2.520 272 A HA 0.212 4.536 4.320 0.006 0.000 0.235 272 A C 0.379 177.963 177.584 0.000 0.000 1.065 272 A CA 0.036 52.063 52.037 -0.017 0.000 0.764 272 A CB 0.188 19.207 19.000 0.032 0.000 1.002 272 A HN 0.149 nan 8.150 nan 0.000 0.502 273 K N 0.240 120.631 120.400 -0.015 0.000 2.118 273 K HA 0.505 4.829 4.320 0.006 0.000 0.264 273 K C -0.495 176.113 176.600 0.012 0.000 1.000 273 K CA -0.084 56.154 56.287 -0.081 0.000 0.929 273 K CB 0.779 33.207 32.500 -0.121 0.000 1.021 273 K HN 0.690 nan 8.250 nan 0.000 0.463 274 Y N -1.525 118.795 120.300 0.034 0.000 2.596 274 Y HA 0.624 5.176 4.550 0.004 0.000 0.326 274 Y C -0.599 175.325 175.900 0.040 0.000 1.167 274 Y CA -1.459 56.663 58.100 0.038 0.000 1.246 274 Y CB 1.015 39.484 38.460 0.015 0.000 1.347 274 Y HN 0.350 nan 8.280 nan 0.000 0.515 275 D N 0.413 120.999 120.400 0.310 0.000 2.686 275 D HA 0.192 4.836 4.640 0.006 0.000 0.249 275 D C -0.400 175.963 176.300 0.107 0.000 1.260 275 D CA -0.358 53.769 54.000 0.213 0.000 0.910 275 D CB 1.484 42.449 40.800 0.275 0.000 1.323 275 D HN 0.676 nan 8.370 nan 0.000 0.561 276 D N 2.227 122.711 120.400 0.140 0.000 2.218 276 D HA -0.165 4.478 4.640 0.006 0.000 0.204 276 D C 1.580 177.839 176.300 -0.068 0.000 0.976 276 D CA 0.851 54.869 54.000 0.031 0.000 0.853 276 D CB 0.364 41.200 40.800 0.060 0.000 0.939 276 D HN 0.330 nan 8.370 nan 0.000 0.481 277 K N 0.873 121.242 120.400 -0.052 0.000 2.209 277 K HA -0.110 4.213 4.320 0.006 0.000 0.204 277 K C 1.877 178.259 176.600 -0.363 0.000 1.048 277 K CA 0.384 56.625 56.287 -0.077 0.000 0.940 277 K CB -0.505 32.075 32.500 0.134 0.000 0.729 277 K HN 0.101 nan 8.250 nan 0.000 0.451 278 L N 0.283 121.035 121.223 -0.786 0.000 2.042 278 L HA -0.146 4.197 4.340 0.006 0.000 0.210 278 L C 1.682 178.307 176.870 -0.408 0.000 1.076 278 L CA 1.658 55.888 54.840 -1.016 0.000 0.749 278 L CB -0.381 41.093 42.059 -0.977 0.000 0.893 278 L HN 0.159 nan 8.230 nan 0.000 0.432 279 I N 0.086 120.495 120.570 -0.268 0.000 2.286 279 I HA -0.121 4.052 4.170 0.006 0.000 0.245 279 I C 2.742 178.792 176.117 -0.112 0.000 1.104 279 I CA 1.281 62.483 61.300 -0.163 0.000 1.397 279 I CB -2.219 35.695 38.000 -0.143 0.000 1.072 279 I HN 0.342 nan 8.210 nan 0.000 0.417 280 A N 0.715 123.473 122.820 -0.103 0.000 1.908 280 A HA -0.182 4.141 4.320 0.006 0.000 0.218 280 A C 2.204 179.755 177.584 -0.055 0.000 1.181 280 A CA 1.520 53.518 52.037 -0.065 0.000 0.627 280 A CB -0.426 18.548 19.000 -0.045 0.000 0.818 280 A HN 0.370 nan 8.150 nan 0.000 0.445 281 E N -0.230 119.932 120.200 -0.062 0.000 2.107 281 E HA -0.035 4.319 4.350 0.006 0.000 0.191 281 E C 2.346 178.937 176.600 -0.015 0.000 0.982 281 E CA 1.111 57.496 56.400 -0.024 0.000 0.809 281 E CB -0.628 29.091 29.700 0.032 0.000 0.756 281 E HN 0.565 nan 8.360 nan 0.000 0.459 282 A N 0.876 123.693 122.820 -0.005 0.000 1.933 282 A HA -0.150 4.173 4.320 0.006 0.000 0.218 282 A C 2.417 180.072 177.584 0.118 0.000 1.175 282 A CA 1.992 54.097 52.037 0.113 0.000 0.628 282 A CB -0.828 18.220 19.000 0.081 0.000 0.814 282 A HN 0.221 nan 8.150 nan 0.000 0.444 283 T N -0.063 114.503 114.554 0.022 0.000 2.821 283 T HA -0.116 4.238 4.350 0.006 0.000 0.267 283 T C 1.902 176.586 174.700 -0.027 0.000 1.046 283 T CA 1.677 63.778 62.100 0.000 0.000 1.139 283 T CB -0.176 68.671 68.868 -0.036 0.000 0.871 283 T HN 0.559 nan 8.240 nan 0.000 0.454 284 K N 0.638 121.008 120.400 -0.050 0.000 2.032 284 K HA -0.083 4.240 4.320 0.006 0.000 0.209 284 K C 2.305 178.849 176.600 -0.093 0.000 1.048 284 K CA 1.127 57.366 56.287 -0.081 0.000 0.927 284 K CB -0.561 31.893 32.500 -0.077 0.000 0.712 284 K HN 0.131 nan 8.250 nan 0.000 0.441 285 V N 0.988 120.836 119.914 -0.110 0.000 2.287 285 V HA -0.255 3.868 4.120 0.006 0.000 0.248 285 V C 2.259 178.258 176.094 -0.157 0.000 1.053 285 V CA 1.673 63.831 62.300 -0.237 0.000 1.027 285 V CB -0.459 31.048 31.823 -0.527 0.000 0.646 285 V HN 0.117 nan 8.190 nan 0.000 0.447 286 V N -0.669 119.263 119.914 0.030 0.000 2.343 286 V HA -0.283 3.841 4.120 0.006 0.000 0.247 286 V C 2.487 178.583 176.094 0.003 0.000 1.051 286 V CA 1.935 64.295 62.300 0.100 0.000 1.036 286 V CB -0.575 31.319 31.823 0.118 0.000 0.654 286 V HN 0.413 nan 8.190 nan 0.000 0.451 287 M N -0.879 118.699 119.600 -0.036 0.000 2.132 287 M HA -0.075 4.408 4.480 0.006 0.000 0.263 287 M C 2.182 178.448 176.300 -0.057 0.000 1.065 287 M CA 1.484 56.749 55.300 -0.059 0.000 1.122 287 M CB -1.227 31.296 32.600 -0.128 0.000 1.365 287 M HN 0.192 nan 8.290 nan 0.000 0.411 288 K N 0.609 120.964 120.400 -0.076 0.000 2.044 288 K HA -0.069 4.254 4.320 0.006 0.000 0.210 288 K C 1.954 178.523 176.600 -0.051 0.000 1.049 288 K CA 1.811 58.055 56.287 -0.071 0.000 0.927 288 K CB -0.759 31.683 32.500 -0.096 0.000 0.713 288 K HN 0.376 nan 8.250 nan 0.000 0.443 289 A N 0.141 122.929 122.820 -0.052 0.000 2.119 289 A HA -0.003 4.321 4.320 0.006 0.000 0.217 289 A C 2.139 179.718 177.584 -0.008 0.000 1.153 289 A CA 0.827 52.846 52.037 -0.030 0.000 0.692 289 A CB -0.191 18.797 19.000 -0.019 0.000 0.799 289 A HN 0.208 nan 8.150 nan 0.000 0.458 290 L N -1.325 119.895 121.223 -0.005 0.000 2.470 290 L HA 0.135 4.478 4.340 0.006 0.000 0.219 290 L C 0.637 177.519 176.870 0.019 0.000 1.071 290 L CA -0.151 54.692 54.840 0.004 0.000 0.850 290 L CB -0.170 41.892 42.059 0.005 0.000 1.040 290 L HN 0.232 nan 8.230 nan 0.000 0.475 291 N N 0.000 118.711 118.700 0.019 0.000 1.763 291 N HA 0.000 4.744 4.740 0.006 0.000 0.220 291 N CA 0.000 53.074 53.050 0.040 0.000 0.885 291 N CB 0.000 38.508 38.487 0.035 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667