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 1mxw_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.613 176.600 0.021 0.000 0.988 4 K CA 0.000 56.293 56.287 0.011 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 5 T N 1.841 116.411 114.554 0.026 0.000 2.888 5 T HA 0.372 4.721 4.350 -0.000 0.000 0.301 5 T C 0.359 175.072 174.700 0.022 0.000 1.001 5 T CA -0.212 61.918 62.100 0.050 0.000 1.147 5 T CB 0.521 69.411 68.868 0.037 0.000 0.931 5 T HN 0.549 nan 8.240 nan 0.000 0.541 6 V N 5.220 125.154 119.914 0.032 0.000 2.470 6 V HA 0.090 4.210 4.120 -0.000 0.000 0.276 6 V C 0.489 176.589 176.094 0.011 0.000 1.040 6 V CA -0.443 61.808 62.300 -0.083 0.000 1.008 6 V CB 0.928 32.524 31.823 -0.379 0.000 0.990 6 V HN 0.657 nan 8.190 nan 0.000 0.477 7 V N 6.913 126.809 119.914 -0.030 0.000 2.408 7 V HA 0.195 4.314 4.120 -0.000 0.000 0.267 7 V C 0.184 176.272 176.094 -0.011 0.000 1.047 7 V CA -0.213 62.086 62.300 -0.002 0.000 0.937 7 V CB 1.288 33.099 31.823 -0.019 0.000 0.999 7 V HN 0.606 nan 8.190 nan 0.000 0.472 8 V N 4.534 124.471 119.914 0.039 0.000 2.394 8 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 8 V C 0.438 176.518 176.094 -0.023 0.000 1.031 8 V CA -0.200 62.110 62.300 0.017 0.000 0.881 8 V CB 1.769 33.647 31.823 0.090 0.000 0.982 8 V HN 0.901 nan 8.190 nan 0.000 0.451 9 T N 3.696 118.218 114.554 -0.054 0.000 2.867 9 T HA 0.641 4.990 4.350 -0.000 0.000 0.282 9 T C -0.275 174.366 174.700 -0.098 0.000 1.000 9 T CA 0.021 62.076 62.100 -0.076 0.000 1.042 9 T CB 1.400 70.225 68.868 -0.072 0.000 0.973 9 T HN 0.930 nan 8.240 nan 0.000 0.465 10 T N 3.320 117.793 114.554 -0.134 0.000 2.671 10 T HA 0.688 5.038 4.350 -0.000 0.000 0.300 10 T C -1.732 172.849 174.700 -0.198 0.000 1.238 10 T CA -0.659 61.345 62.100 -0.160 0.000 1.020 10 T CB 1.176 69.943 68.868 -0.168 0.000 1.503 10 T HN 0.683 nan 8.240 nan 0.000 0.497 11 I N 1.303 121.745 120.570 -0.215 0.000 2.730 11 I HA 0.535 4.705 4.170 -0.000 0.000 0.298 11 I C -1.073 174.945 176.117 -0.165 0.000 1.089 11 I CA -1.302 59.857 61.300 -0.234 0.000 1.041 11 I CB 1.765 39.523 38.000 -0.404 0.000 1.235 11 I HN 0.585 nan 8.210 nan 0.000 0.423 12 L N 5.995 127.143 121.223 -0.125 0.000 2.462 12 L HA 0.256 4.596 4.340 -0.000 0.000 0.283 12 L C -0.611 176.244 176.870 -0.026 0.000 1.166 12 L CA 0.327 55.127 54.840 -0.066 0.000 0.964 12 L CB -0.359 41.678 42.059 -0.037 0.000 1.294 12 L HN 0.474 nan 8.230 nan 0.000 0.449 13 E N 1.919 122.120 120.200 0.002 0.000 2.283 13 E HA 0.278 4.627 4.350 -0.000 0.000 0.258 13 E C -0.909 175.716 176.600 0.042 0.000 0.893 13 E CA -0.370 56.075 56.400 0.075 0.000 0.798 13 E CB 1.363 31.154 29.700 0.151 0.000 1.242 13 E HN 0.319 nan 8.360 nan 0.000 0.414 14 S N 5.727 121.390 115.700 -0.062 0.000 2.564 14 S HA 0.232 4.702 4.470 -0.000 0.000 0.278 14 S C -1.828 172.349 174.600 -0.706 0.000 1.333 14 S CA -0.833 57.187 58.200 -0.302 0.000 1.048 14 S CB 0.937 64.041 63.200 -0.160 0.000 0.900 14 S HN 0.540 nan 8.310 nan 0.000 0.505 15 P HA 0.165 nan 4.420 nan 0.000 0.263 15 P C -0.033 176.749 177.300 -0.864 0.000 1.448 15 P CA 0.018 62.495 63.100 -1.038 0.000 0.983 15 P CB -0.009 30.922 31.700 -1.281 0.000 1.481 16 Y N 0.245 120.300 120.300 -0.408 0.000 2.153 16 Y HA -0.016 4.533 4.550 -0.000 0.000 0.289 16 Y C 1.487 177.222 175.900 -0.275 0.000 1.127 16 Y CA 1.123 59.081 58.100 -0.237 0.000 1.131 16 Y CB -0.382 38.012 38.460 -0.111 0.000 0.995 16 Y HN -0.245 nan 8.280 nan 0.000 0.505 17 V N 1.128 120.995 119.914 -0.079 0.000 2.668 17 V HA 0.413 4.532 4.120 -0.000 0.000 0.304 17 V C -0.671 175.375 176.094 -0.080 0.000 1.071 17 V CA -0.907 61.326 62.300 -0.113 0.000 0.894 17 V CB 1.819 33.567 31.823 -0.125 0.000 1.008 17 V HN 0.096 nan 8.190 nan 0.000 0.425 18 M N 4.555 124.136 119.600 -0.032 0.000 2.520 18 M HA 0.627 5.107 4.480 -0.000 0.000 0.283 18 M C -1.042 175.325 176.300 0.112 0.000 1.237 18 M CA -0.732 54.582 55.300 0.024 0.000 0.885 18 M CB 2.465 35.055 32.600 -0.017 0.000 1.727 18 M HN 0.324 nan 8.290 nan 0.000 0.468 19 M N 1.845 121.486 119.600 0.069 0.000 2.217 19 M HA 0.315 4.795 4.480 -0.000 0.000 0.354 19 M C -0.228 176.104 176.300 0.054 0.000 1.225 19 M CA 0.218 55.502 55.300 -0.026 0.000 1.137 19 M CB -0.046 32.424 32.600 -0.217 0.000 1.576 19 M HN 0.565 nan 8.290 nan 0.000 0.461 20 K N 2.008 122.447 120.400 0.065 0.000 2.295 20 K HA 0.156 4.476 4.320 -0.000 0.000 0.270 20 K C 1.435 178.123 176.600 0.147 0.000 1.011 20 K CA 0.155 56.505 56.287 0.106 0.000 0.953 20 K CB 0.491 33.039 32.500 0.079 0.000 0.956 20 K HN 0.700 nan 8.250 nan 0.000 0.477 21 K N 1.201 121.664 120.400 0.105 0.000 2.089 21 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 21 K C 1.454 178.072 176.600 0.030 0.000 1.048 21 K CA 2.551 58.887 56.287 0.080 0.000 0.926 21 K CB -1.611 nan 32.500 nan 0.000 0.714 21 K HN 0.841 nan 8.250 nan 0.000 0.448 22 N N 1.181 119.883 118.700 0.004 0.000 2.671 22 N HA 0.357 5.097 4.740 -0.000 0.000 0.303 22 N C 0.955 176.407 175.510 -0.097 0.000 1.351 22 N CA 0.476 53.482 53.050 -0.073 0.000 0.991 22 N CB -0.733 nan 38.487 nan 0.000 1.307 22 N HN 0.897 nan 8.380 nan 0.000 0.512 23 H N -3.020 116.018 119.070 -0.054 0.000 2.423 23 H HA 0.060 4.616 4.556 -0.000 0.000 0.297 23 H C 1.956 177.231 175.328 -0.088 0.000 1.075 23 H CA 1.901 57.890 56.048 -0.099 0.000 1.342 23 H CB -0.229 29.445 29.762 -0.146 0.000 1.395 23 H HN 0.473 nan 8.280 nan 0.000 0.530 24 E N 1.972 121.799 120.200 -0.622 0.000 2.265 24 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 24 E C 1.917 178.431 176.600 -0.144 0.000 0.996 24 E CA 1.555 57.761 56.400 -0.324 0.000 0.832 24 E CB -0.549 nan 29.700 nan 0.000 0.756 24 E HN 0.575 nan 8.360 nan 0.000 0.491 25 M N -0.634 118.889 119.600 -0.129 0.000 2.495 25 M HA 0.346 4.826 4.480 -0.000 0.000 0.237 25 M C 0.435 176.707 176.300 -0.048 0.000 1.131 25 M CA 0.359 55.616 55.300 -0.073 0.000 1.032 25 M CB -0.327 32.234 32.600 -0.064 0.000 1.513 25 M HN 0.194 nan 8.290 nan 0.000 0.488 26 L N -0.380 120.817 121.223 -0.044 0.000 2.271 26 L HA 0.487 4.827 4.340 -0.000 0.000 0.265 26 L C -0.035 176.813 176.870 -0.036 0.000 1.013 26 L CA -0.791 54.029 54.840 -0.034 0.000 0.820 26 L CB 1.679 43.718 42.059 -0.033 0.000 1.352 26 L HN 0.025 nan 8.230 nan 0.000 0.443 27 E N -0.661 119.517 120.200 -0.036 0.000 2.343 27 E HA 0.521 4.870 4.350 -0.000 0.000 0.270 27 E C -0.115 176.464 176.600 -0.036 0.000 0.895 27 E CA -0.288 56.092 56.400 -0.033 0.000 0.767 27 E CB 2.204 31.891 29.700 -0.022 0.000 1.248 27 E HN 0.764 nan 8.360 nan 0.000 0.440 28 G N 2.483 111.269 108.800 -0.023 0.000 2.634 28 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.309 28 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.309 28 G C 0.636 175.553 174.900 0.029 0.000 1.265 28 G CA 0.590 45.690 45.100 -0.000 0.000 0.998 28 G HN 0.623 nan 8.290 nan 0.000 0.551 29 N N 1.592 120.309 118.700 0.030 0.000 2.364 29 N HA -0.029 4.711 4.740 -0.000 0.000 0.183 29 N C 1.882 177.451 175.510 0.098 0.000 1.022 29 N CA 1.436 54.552 53.050 0.110 0.000 0.883 29 N CB -0.227 38.247 38.487 -0.022 0.000 0.965 29 N HN 0.605 nan 8.380 nan 0.000 0.438 30 E N 0.717 120.924 120.200 0.012 0.000 2.409 30 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 30 E C 1.557 178.124 176.600 -0.054 0.000 1.024 30 E CA 0.266 56.667 56.400 0.002 0.000 0.861 30 E CB -0.079 29.616 29.700 -0.008 0.000 0.788 30 E HN 0.441 nan 8.360 nan 0.000 0.521 31 R N -0.335 120.046 120.500 -0.198 0.000 2.189 31 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 31 R C 0.263 176.268 176.300 -0.491 0.000 1.074 31 R CA 0.681 56.541 56.100 -0.401 0.000 0.991 31 R CB 0.076 29.946 30.300 -0.716 0.000 0.883 31 R HN 0.131 nan 8.270 nan 0.000 0.457 32 Y N 0.331 120.643 120.300 0.021 0.000 2.567 32 Y HA 0.321 4.871 4.550 -0.000 0.000 0.333 32 Y C 0.076 175.985 175.900 0.015 0.000 1.106 32 Y CA -1.391 56.709 58.100 -0.001 0.000 1.157 32 Y CB 1.265 39.712 38.460 -0.022 0.000 1.277 32 Y HN -0.016 nan 8.280 nan 0.000 0.490 33 E N -0.180 120.110 120.200 0.149 0.000 2.413 33 E HA 0.822 5.171 4.350 -0.000 0.000 0.277 33 E C -0.772 175.683 176.600 -0.241 0.000 0.958 33 E CA -1.257 55.182 56.400 0.066 0.000 0.779 33 E CB 2.608 32.428 29.700 0.199 0.000 1.278 33 E HN 0.922 nan 8.360 nan 0.000 0.456 34 G N 0.107 108.518 108.800 -0.649 0.000 2.369 34 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.307 34 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.307 34 G C -0.658 173.515 174.900 -1.212 0.000 1.327 34 G CA -0.329 43.901 45.100 -1.450 0.000 0.963 34 G HN 0.603 nan 8.290 nan 0.000 0.590 35 Y N -0.070 119.420 120.300 -1.349 0.000 2.128 35 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 35 Y C 2.970 178.769 175.900 -0.168 0.000 1.154 35 Y CA 3.154 60.938 58.100 -0.528 0.000 1.149 35 Y CB -0.400 37.970 38.460 -0.151 0.000 0.976 35 Y HN 0.541 nan 8.280 nan 0.000 0.505 36 C N -1.051 118.310 119.300 0.101 0.000 2.446 36 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 36 C C 2.754 177.685 174.990 -0.098 0.000 1.366 36 C CA 0.758 59.785 59.018 0.016 0.000 1.763 36 C CB -1.093 26.702 27.740 0.091 0.000 1.929 36 C HN 0.503 nan 8.230 nan 0.000 0.509 37 V N 1.118 120.971 119.914 -0.102 0.000 2.358 37 V HA -0.170 3.949 4.120 -0.000 0.000 0.246 37 V C 2.079 178.164 176.094 -0.014 0.000 1.047 37 V CA 2.133 64.416 62.300 -0.029 0.000 1.035 37 V CB -0.594 31.232 31.823 0.004 0.000 0.658 37 V HN 0.434 nan 8.190 nan 0.000 0.452 38 D N -0.134 120.239 120.400 -0.044 0.000 2.117 38 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 38 D C 1.908 178.141 176.300 -0.111 0.000 0.982 38 D CA 0.966 54.962 54.000 -0.008 0.000 0.828 38 D CB -0.291 40.559 40.800 0.082 0.000 0.967 38 D HN 0.311 nan 8.370 nan 0.000 0.464 39 L N 0.840 121.920 121.223 -0.237 0.000 2.046 39 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 39 L C 2.047 178.777 176.870 -0.234 0.000 1.077 39 L CA 1.632 56.298 54.840 -0.289 0.000 0.747 39 L CB -0.856 40.938 42.059 -0.442 0.000 0.896 39 L HN -0.024 nan 8.230 nan 0.000 0.432 40 A N -0.393 122.295 122.820 -0.221 0.000 1.908 40 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 40 A C 2.477 179.798 177.584 -0.439 0.000 1.181 40 A CA 1.957 53.806 52.037 -0.312 0.000 0.627 40 A CB -1.227 17.619 19.000 -0.257 0.000 0.818 40 A HN 0.573 nan 8.150 nan 0.000 0.445 41 A N -0.606 122.090 122.820 -0.207 0.000 1.908 41 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 41 A C 1.997 179.506 177.584 -0.125 0.000 1.181 41 A CA 1.809 53.801 52.037 -0.075 0.000 0.627 41 A CB -0.426 18.620 19.000 0.076 0.000 0.818 41 A HN 0.478 nan 8.150 nan 0.000 0.445 42 E N -0.198 119.940 120.200 -0.103 0.000 2.072 42 E HA -0.101 4.248 4.350 -0.000 0.000 0.191 42 E C 2.019 178.597 176.600 -0.038 0.000 0.985 42 E CA 0.956 57.342 56.400 -0.023 0.000 0.801 42 E CB -0.362 29.325 29.700 -0.021 0.000 0.750 42 E HN 0.726 nan 8.360 nan 0.000 0.452 43 I N 1.094 121.567 120.570 -0.163 0.000 2.226 43 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 43 I C 2.476 178.361 176.117 -0.387 0.000 1.100 43 I CA 1.099 62.295 61.300 -0.173 0.000 1.374 43 I CB -0.304 37.615 38.000 -0.135 0.000 1.057 43 I HN -0.003 nan 8.210 nan 0.000 0.413 44 A N 0.558 122.975 122.820 -0.671 0.000 1.902 44 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 44 A C 2.347 179.532 177.584 -0.664 0.000 1.181 44 A CA 1.556 52.860 52.037 -1.222 0.000 0.623 44 A CB -0.421 18.025 19.000 -0.923 0.000 0.818 44 A HN 0.289 nan 8.150 nan 0.000 0.443 45 K N -1.163 119.037 120.400 -0.333 0.000 2.026 45 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 45 K C 1.942 178.385 176.600 -0.261 0.000 1.048 45 K CA 1.486 57.629 56.287 -0.240 0.000 0.929 45 K CB -0.335 32.048 32.500 -0.195 0.000 0.713 45 K HN 0.628 nan 8.250 nan 0.000 0.439 46 H N -0.938 118.026 119.070 -0.177 0.000 2.495 46 H HA -0.026 4.530 4.556 -0.000 0.000 0.287 46 H C 1.844 177.113 175.328 -0.099 0.000 1.033 46 H CA 0.892 56.873 56.048 -0.113 0.000 1.307 46 H CB 0.226 29.936 29.762 -0.087 0.000 1.401 46 H HN 0.259 nan 8.280 nan 0.000 0.555 47 C N -0.582 118.677 119.300 -0.068 0.000 2.780 47 C HA 0.270 4.730 4.460 -0.000 0.000 0.267 47 C C 1.625 176.618 174.990 0.005 0.000 1.266 47 C CA 0.535 59.559 59.018 0.009 0.000 1.709 47 C CB -0.176 27.642 27.740 0.130 0.000 1.975 47 C HN 0.771 nan 8.230 nan 0.000 0.582 48 G N 1.860 110.578 108.800 -0.137 0.000 2.256 48 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.272 48 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.272 48 G C -0.329 174.600 174.900 0.048 0.000 1.076 48 G CA 0.504 45.567 45.100 -0.063 0.000 0.882 48 G HN 0.724 nan 8.290 nan 0.000 0.497 49 F N -1.628 118.347 119.950 0.041 0.000 2.593 49 F HA 0.904 5.430 4.527 -0.000 0.000 0.320 49 F C -0.119 175.759 175.800 0.130 0.000 1.060 49 F CA -2.135 55.903 58.000 0.062 0.000 0.940 49 F CB 1.070 40.098 39.000 0.046 0.000 1.268 49 F HN 0.066 nan 8.300 nan 0.000 0.475 50 K N 1.285 121.945 120.400 0.432 0.000 2.118 50 K HA 0.621 4.941 4.320 -0.000 0.000 0.267 50 K C -1.278 175.622 176.600 0.501 0.000 0.991 50 K CA -0.504 55.984 56.287 0.336 0.000 0.916 50 K CB 1.322 33.911 32.500 0.150 0.000 1.041 50 K HN 0.821 nan 8.250 nan 0.000 0.455 51 Y N -1.652 118.774 120.300 0.210 0.000 2.615 51 Y HA 0.686 5.236 4.550 -0.000 0.000 0.341 51 Y C -0.780 175.181 175.900 0.101 0.000 1.089 51 Y CA -1.593 56.618 58.100 0.186 0.000 1.049 51 Y CB 1.632 40.276 38.460 0.306 0.000 1.296 51 Y HN 0.522 nan 8.280 nan 0.000 0.470 52 K N 2.879 123.345 120.400 0.110 0.000 2.545 52 K HA 0.533 4.852 4.320 -0.000 0.000 0.252 52 K C -1.888 174.776 176.600 0.108 0.000 0.948 52 K CA -0.569 55.728 56.287 0.017 0.000 0.827 52 K CB 1.209 33.718 32.500 0.015 0.000 1.128 52 K HN 0.907 nan 8.250 nan 0.000 0.429 53 L N 3.827 125.113 121.223 0.106 0.000 2.367 53 L HA 0.307 4.646 4.340 -0.000 0.000 0.275 53 L C 0.256 177.116 176.870 -0.017 0.000 1.129 53 L CA -0.221 54.654 54.840 0.058 0.000 0.839 53 L CB 1.117 43.189 42.059 0.022 0.000 1.133 53 L HN 0.761 nan 8.230 nan 0.000 0.453 54 T N 0.730 115.239 114.554 -0.074 0.000 2.886 54 T HA 0.562 4.911 4.350 -0.000 0.000 0.292 54 T C -0.427 174.191 174.700 -0.137 0.000 1.012 54 T CA -0.854 61.203 62.100 -0.071 0.000 0.982 54 T CB 1.698 70.550 68.868 -0.025 0.000 1.018 54 T HN 0.165 nan 8.240 nan 0.000 0.451 55 I N 3.253 123.742 120.570 -0.135 0.000 2.371 55 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 55 I C 1.120 177.183 176.117 -0.091 0.000 1.028 55 I CA -0.980 60.232 61.300 -0.146 0.000 1.345 55 I CB 1.181 39.109 38.000 -0.119 0.000 1.407 55 I HN 0.666 nan 8.210 nan 0.000 0.501 56 V N 7.765 127.616 119.914 -0.105 0.000 2.625 56 V HA -0.014 4.106 4.120 -0.000 0.000 0.305 56 V C 1.666 177.729 176.094 -0.052 0.000 1.055 56 V CA 0.981 63.235 62.300 -0.077 0.000 1.209 56 V CB 0.850 32.612 31.823 -0.102 0.000 0.877 56 V HN 1.053 nan 8.190 nan 0.000 0.489 57 G N 5.198 113.982 108.800 -0.026 0.000 2.513 57 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.219 57 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.219 57 G C 0.886 175.780 174.900 -0.010 0.000 1.160 57 G CA 1.008 46.100 45.100 -0.013 0.000 0.767 57 G HN 1.031 nan 8.290 nan 0.000 0.571 58 D N -0.654 119.741 120.400 -0.007 0.000 2.328 58 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 58 D C 1.661 177.955 176.300 -0.010 0.000 1.072 58 D CA 0.429 54.429 54.000 0.001 0.000 0.850 58 D CB -0.687 40.124 40.800 0.018 0.000 0.922 58 D HN 0.513 nan 8.370 nan 0.000 0.516 59 G N 0.401 109.176 108.800 -0.040 0.000 2.258 59 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.274 59 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.274 59 G C 0.046 174.896 174.900 -0.084 0.000 1.021 59 G CA 0.620 45.679 45.100 -0.069 0.000 0.798 59 G HN 0.501 nan 8.290 nan 0.000 0.507 60 K N -1.809 118.548 120.400 -0.071 0.000 2.221 60 K HA 0.603 4.923 4.320 -0.000 0.000 0.243 60 K C 0.578 177.122 176.600 -0.093 0.000 0.968 60 K CA -1.075 55.199 56.287 -0.021 0.000 0.846 60 K CB 1.171 33.712 32.500 0.068 0.000 1.141 60 K HN 0.003 nan 8.250 nan 0.000 0.434 61 Y N 0.352 120.685 120.300 0.054 0.000 2.201 61 Y HA 0.109 4.659 4.550 -0.000 0.000 0.292 61 Y C 1.108 177.062 175.900 0.091 0.000 1.119 61 Y CA 0.955 59.086 58.100 0.052 0.000 1.127 61 Y CB 0.571 39.061 38.460 0.049 0.000 1.019 61 Y HN 0.783 nan 8.280 nan 0.000 0.514 62 G N -0.673 108.305 108.800 0.296 0.000 2.026 62 G HA2 0.493 4.453 3.960 -0.000 0.000 0.208 62 G HA3 0.493 4.453 3.960 -0.000 0.000 0.208 62 G C -1.785 173.348 174.900 0.389 0.000 1.640 62 G CA -0.402 44.891 45.100 0.321 0.000 0.946 62 G HN 0.414 nan 8.290 nan 0.000 0.709 63 A N 2.328 125.349 122.820 0.336 0.000 2.549 63 A HA 0.927 5.247 4.320 -0.000 0.000 0.297 63 A C -0.335 177.091 177.584 -0.263 0.000 1.061 63 A CA -0.794 51.302 52.037 0.098 0.000 0.690 63 A CB 1.819 20.840 19.000 0.034 0.000 1.287 63 A HN 1.083 nan 8.150 nan 0.000 0.402 64 R N 1.391 121.386 120.500 -0.840 0.000 2.312 64 R HA 0.290 4.630 4.340 -0.000 0.000 0.311 64 R C -1.069 174.942 176.300 -0.483 0.000 1.004 64 R CA -0.449 54.998 56.100 -1.089 0.000 0.902 64 R CB 0.802 30.095 30.300 -1.678 0.000 1.073 64 R HN 0.792 nan 8.270 nan 0.000 0.457 65 D N 3.645 123.853 120.400 -0.319 0.000 2.336 65 D HA 0.097 4.737 4.640 -0.000 0.000 0.249 65 D C -0.762 175.444 176.300 -0.157 0.000 1.213 65 D CA -0.053 53.841 54.000 -0.175 0.000 0.870 65 D CB 1.060 41.798 40.800 -0.103 0.000 1.076 65 D HN 0.638 nan 8.370 nan 0.000 0.483 66 A N 3.412 126.155 122.820 -0.128 0.000 2.522 66 A HA 0.460 4.780 4.320 -0.000 0.000 0.256 66 A C 1.104 178.650 177.584 -0.063 0.000 1.086 66 A CA 1.058 53.039 52.037 -0.094 0.000 0.763 66 A CB -0.214 18.743 19.000 -0.071 0.000 1.024 66 A HN 0.914 nan 8.150 nan 0.000 0.502 67 D N 0.684 121.052 120.400 -0.053 0.000 2.511 67 D HA -0.236 4.404 4.640 -0.000 0.000 0.250 67 D C 1.482 177.762 176.300 -0.033 0.000 0.782 67 D CA 1.485 55.464 54.000 -0.035 0.000 1.711 67 D CB -1.749 nan 40.800 nan 0.000 1.347 67 D HN 0.993 nan 8.370 nan 0.000 0.692 68 T N -0.472 114.057 114.554 -0.041 0.000 3.014 68 T HA 0.333 4.683 4.350 -0.000 0.000 0.263 68 T C 2.128 176.809 174.700 -0.032 0.000 1.078 68 T CA 4.031 66.111 62.100 -0.033 0.000 1.135 68 T CB -0.546 68.301 68.868 -0.035 0.000 0.895 68 T HN 2.023 nan 8.240 nan 0.000 0.480 69 K N 0.181 120.543 120.400 -0.063 0.000 3.341 69 K HA -0.176 4.144 4.320 -0.000 0.000 0.305 69 K C 0.195 176.763 176.600 -0.053 0.000 1.270 69 K CA 1.520 57.760 56.287 -0.079 0.000 0.897 69 K CB -3.005 29.485 32.500 -0.016 0.000 1.264 69 K HN 0.676 nan 8.250 nan 0.000 0.468 70 I N -0.169 120.381 120.570 -0.035 0.000 2.365 70 I HA 0.473 4.642 4.170 -0.000 0.000 0.291 70 I C 0.750 176.913 176.117 0.077 0.000 1.004 70 I CA -0.970 60.389 61.300 0.098 0.000 1.311 70 I CB 1.056 39.080 38.000 0.040 0.000 1.401 70 I HN 0.348 nan 8.210 nan 0.000 0.491 71 W N 6.256 127.727 121.300 0.285 0.000 2.272 71 W HA 0.205 4.865 4.660 -0.000 0.000 0.318 71 W C 0.436 177.080 176.519 0.209 0.000 1.255 71 W CA -0.090 57.362 57.345 0.179 0.000 1.200 71 W CB 0.610 30.101 29.460 0.051 0.000 1.170 71 W HN 0.525 nan 8.180 nan 0.000 0.549 72 N N 1.551 120.458 118.700 0.344 0.000 2.813 72 N HA 0.792 5.531 4.740 -0.000 0.000 0.320 72 N C 0.546 176.186 175.510 0.216 0.000 1.315 72 N CA -0.002 53.186 53.050 0.230 0.000 0.871 72 N CB 0.024 38.589 38.487 0.130 0.000 1.241 72 N HN 0.687 nan 8.380 nan 0.000 0.602 73 G N -0.719 108.159 108.800 0.131 0.000 2.601 73 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 73 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 73 G C 0.653 175.585 174.900 0.054 0.000 1.289 73 G CA 0.536 45.684 45.100 0.080 0.000 0.920 73 G HN 0.672 nan 8.290 nan 0.000 0.571 74 M N -0.632 118.971 119.600 0.006 0.000 2.159 74 M HA -0.107 4.372 4.480 -0.000 0.000 0.263 74 M C 2.810 179.089 176.300 -0.036 0.000 1.063 74 M CA 2.057 57.339 55.300 -0.029 0.000 1.110 74 M CB -0.587 31.979 32.600 -0.056 0.000 1.374 74 M HN 0.385 nan 8.290 nan 0.000 0.411 75 V N 0.369 120.278 119.914 -0.008 0.000 2.287 75 V HA -0.224 3.895 4.120 -0.000 0.000 0.248 75 V C 2.590 178.594 176.094 -0.151 0.000 1.053 75 V CA 2.245 64.469 62.300 -0.127 0.000 1.027 75 V CB -1.707 30.048 31.823 -0.112 0.000 0.646 75 V HN 0.641 nan 8.190 nan 0.000 0.447 76 G N -0.558 108.271 108.800 0.050 0.000 2.422 76 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 76 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 76 G C 1.439 176.388 174.900 0.081 0.000 1.146 76 G CA 0.785 45.964 45.100 0.131 0.000 0.769 76 G HN 0.588 nan 8.290 nan 0.000 0.547 77 E N 0.103 120.332 120.200 0.048 0.000 2.153 77 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 77 E C 2.541 179.113 176.600 -0.048 0.000 0.988 77 E CA 0.502 56.920 56.400 0.030 0.000 0.811 77 E CB -0.147 29.553 29.700 -0.000 0.000 0.746 77 E HN 0.431 nan 8.360 nan 0.000 0.466 78 L N 0.434 121.579 121.223 -0.131 0.000 2.095 78 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 78 L C 2.526 179.247 176.870 -0.249 0.000 1.080 78 L CA 0.507 55.235 54.840 -0.187 0.000 0.759 78 L CB -0.380 41.535 42.059 -0.240 0.000 0.914 78 L HN -0.006 nan 8.230 nan 0.000 0.439 79 V N -0.869 118.815 119.914 -0.383 0.000 2.332 79 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 79 V C 1.869 177.641 176.094 -0.536 0.000 1.055 79 V CA 1.812 63.772 62.300 -0.567 0.000 1.038 79 V CB -0.645 30.649 31.823 -0.882 0.000 0.651 79 V HN 0.365 nan 8.190 nan 0.000 0.450 80 Y N 0.223 120.500 120.300 -0.039 0.000 2.466 80 Y HA 0.459 5.009 4.550 -0.000 0.000 0.272 80 Y C 1.828 177.711 175.900 -0.028 0.000 1.169 80 Y CA 0.077 58.167 58.100 -0.016 0.000 1.285 80 Y CB -0.278 38.187 38.460 0.010 0.000 1.078 80 Y HN 0.316 nan 8.280 nan 0.000 0.523 81 G N 0.118 108.930 108.800 0.020 0.000 2.137 81 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.237 81 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.237 81 G C 1.242 176.148 174.900 0.010 0.000 1.002 81 G CA 0.347 45.447 45.100 0.000 0.000 0.702 81 G HN 0.233 nan 8.290 nan 0.000 0.515 82 K N -0.381 120.034 120.400 0.024 0.000 2.361 82 K HA 0.516 4.835 4.320 -0.000 0.000 0.196 82 K C 1.174 177.767 176.600 -0.012 0.000 1.039 82 K CA 1.208 57.505 56.287 0.017 0.000 1.001 82 K CB 0.439 32.963 32.500 0.040 0.000 0.795 82 K HN 1.129 nan 8.250 nan 0.000 0.495 83 A N 0.693 123.492 122.820 -0.035 0.000 2.498 83 A HA 0.437 4.757 4.320 -0.000 0.000 0.298 83 A C -0.446 177.088 177.584 -0.083 0.000 1.075 83 A CA -0.656 51.348 52.037 -0.054 0.000 0.714 83 A CB 1.233 20.198 19.000 -0.058 0.000 1.299 83 A HN -0.060 nan 8.150 nan 0.000 0.407 84 D N 0.038 120.379 120.400 -0.098 0.000 2.355 84 D HA 0.206 4.846 4.640 -0.000 0.000 0.206 84 D C 0.091 176.297 176.300 -0.156 0.000 1.010 84 D CA 1.093 55.013 54.000 -0.134 0.000 0.875 84 D CB 0.822 41.524 40.800 -0.163 0.000 0.966 84 D HN 0.482 nan 8.370 nan 0.000 0.512 85 I N -0.312 120.177 120.570 -0.135 0.000 2.908 85 I HA 0.435 4.605 4.170 -0.000 0.000 0.300 85 I C -2.085 173.975 176.117 -0.095 0.000 1.385 85 I CA -0.816 60.408 61.300 -0.127 0.000 1.004 85 I CB 2.168 40.087 38.000 -0.135 0.000 1.309 85 I HN -0.202 nan 8.210 nan 0.000 0.449 86 A N 7.760 130.527 122.820 -0.089 0.000 2.319 86 A HA 0.802 5.122 4.320 -0.000 0.000 0.310 86 A C -1.147 176.424 177.584 -0.022 0.000 1.152 86 A CA -0.420 51.578 52.037 -0.065 0.000 0.783 86 A CB 0.783 19.736 19.000 -0.078 0.000 1.184 86 A HN 0.554 nan 8.150 nan 0.000 0.474 87 I N 2.510 123.061 120.570 -0.031 0.000 2.437 87 I HA 0.618 4.787 4.170 -0.000 0.000 0.279 87 I C 0.203 176.301 176.117 -0.031 0.000 1.028 87 I CA 0.036 61.318 61.300 -0.031 0.000 1.142 87 I CB 1.285 39.234 38.000 -0.086 0.000 1.266 87 I HN 0.825 nan 8.210 nan 0.000 0.461 88 A N 7.660 130.497 122.820 0.029 0.000 2.511 88 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 88 A C -2.813 174.714 177.584 -0.096 0.000 1.098 88 A CA -0.875 51.133 52.037 -0.048 0.000 0.643 88 A CB 1.255 20.201 19.000 -0.090 0.000 1.302 88 A HN 0.353 nan 8.150 nan 0.000 0.446 89 P HA 0.278 nan 4.420 nan 0.000 0.226 89 P C -0.816 175.985 177.300 -0.832 0.000 1.783 89 P CA 0.185 62.489 63.100 -1.327 0.000 0.980 89 P CB -0.401 30.253 31.700 -1.743 0.000 1.967 90 L N 2.203 123.272 121.223 -0.257 0.000 2.260 90 L HA 0.308 4.648 4.340 -0.000 0.000 0.289 90 L C 0.119 177.083 176.870 0.157 0.000 1.057 90 L CA 0.113 55.013 54.840 0.100 0.000 0.811 90 L CB 0.706 42.929 42.059 0.273 0.000 1.184 90 L HN -0.036 nan 8.230 nan 0.000 0.429 91 T N 6.393 121.016 114.554 0.115 0.000 2.888 91 T HA 0.290 4.640 4.350 -0.000 0.000 0.301 91 T C 0.561 175.089 174.700 -0.286 0.000 1.001 91 T CA 0.080 62.180 62.100 -0.001 0.000 1.147 91 T CB -0.027 68.816 68.868 -0.043 0.000 0.931 91 T HN 0.402 nan 8.240 nan 0.000 0.541 92 I N 4.527 124.748 120.570 -0.581 0.000 2.436 92 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 92 I C 1.124 176.947 176.117 -0.490 0.000 1.083 92 I CA -0.043 60.624 61.300 -1.055 0.000 1.372 92 I CB 0.101 37.597 38.000 -0.839 0.000 1.408 92 I HN 0.711 nan 8.210 nan 0.000 0.516 93 T N 2.854 117.217 114.554 -0.319 0.000 2.906 93 T HA 0.328 4.677 4.350 -0.000 0.000 0.295 93 T C 0.490 175.183 174.700 -0.013 0.000 1.075 93 T CA -0.901 61.138 62.100 -0.102 0.000 1.005 93 T CB 1.870 70.732 68.868 -0.010 0.000 1.136 93 T HN 0.368 nan 8.240 nan 0.000 0.498 94 L N 2.728 123.952 121.223 0.001 0.000 2.012 94 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 94 L C 2.656 179.574 176.870 0.080 0.000 1.073 94 L CA 2.615 57.474 54.840 0.031 0.000 0.748 94 L CB -1.023 41.045 42.059 0.015 0.000 0.891 94 L HN 0.790 nan 8.230 nan 0.000 0.431 95 V N -2.347 117.634 119.914 0.111 0.000 2.490 95 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 95 V C 2.569 178.801 176.094 0.231 0.000 1.061 95 V CA 1.956 64.373 62.300 0.194 0.000 1.064 95 V CB -1.081 30.886 31.823 0.240 0.000 0.670 95 V HN 0.485 nan 8.190 nan 0.000 0.461 96 R N 0.241 120.855 120.500 0.190 0.000 2.093 96 R HA -0.028 4.311 4.340 -0.000 0.000 0.224 96 R C 2.389 178.730 176.300 0.069 0.000 1.101 96 R CA 1.307 57.454 56.100 0.080 0.000 0.979 96 R CB -0.322 30.144 30.300 0.276 0.000 0.877 96 R HN 0.571 nan 8.270 nan 0.000 0.441 97 E N 1.283 121.598 120.200 0.193 0.000 2.265 97 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 97 E C 1.164 177.788 176.600 0.040 0.000 0.996 97 E CA 1.229 57.730 56.400 0.169 0.000 0.832 97 E CB 0.117 29.907 29.700 0.150 0.000 0.756 97 E HN 0.311 nan 8.360 nan 0.000 0.491 98 E N -0.984 119.232 120.200 0.027 0.000 2.285 98 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 98 E C 1.644 178.213 176.600 -0.052 0.000 0.997 98 E CA 1.115 57.521 56.400 0.010 0.000 0.845 98 E CB 0.393 30.129 29.700 0.061 0.000 0.782 98 E HN 0.365 nan 8.360 nan 0.000 0.491 99 V N -1.694 118.125 119.914 -0.158 0.000 3.612 99 V HA 0.281 4.401 4.120 -0.000 0.000 0.268 99 V C 0.702 176.593 176.094 -0.338 0.000 1.365 99 V CA -0.324 61.808 62.300 -0.281 0.000 1.044 99 V CB -0.209 31.304 31.823 -0.517 0.000 0.820 99 V HN 0.104 nan 8.190 nan 0.000 0.444 100 I N -2.720 117.651 120.570 -0.332 0.000 3.174 100 I HA 0.748 4.918 4.170 -0.000 0.000 0.313 100 I C -1.614 174.325 176.117 -0.297 0.000 1.155 100 I CA -0.813 60.269 61.300 -0.364 0.000 0.977 100 I CB 2.281 39.969 38.000 -0.520 0.000 1.248 100 I HN -0.188 nan 8.210 nan 0.000 0.453 101 D N 1.841 122.060 120.400 -0.301 0.000 2.163 101 D HA 0.562 5.201 4.640 -0.000 0.000 0.248 101 D C -1.342 174.795 176.300 -0.270 0.000 1.035 101 D CA 0.227 54.118 54.000 -0.182 0.000 0.872 101 D CB 2.046 42.781 40.800 -0.109 0.000 1.183 101 D HN 0.292 nan 8.370 nan 0.000 0.445 102 F N 0.483 120.413 119.950 -0.032 0.000 2.532 102 F HA 0.250 4.777 4.527 -0.000 0.000 0.321 102 F C 1.057 176.863 175.800 0.009 0.000 1.089 102 F CA -0.765 57.231 58.000 -0.008 0.000 0.926 102 F CB 1.583 40.576 39.000 -0.011 0.000 1.168 102 F HN 0.142 nan 8.300 nan 0.000 0.459 103 S N 2.284 118.139 115.700 0.258 0.000 2.634 103 S HA 0.422 4.892 4.470 -0.000 0.000 0.261 103 S C -0.047 174.647 174.600 0.157 0.000 1.271 103 S CA -1.038 57.264 58.200 0.170 0.000 0.985 103 S CB 0.652 63.956 63.200 0.173 0.000 0.968 103 S HN 0.386 nan 8.310 nan 0.000 0.568 104 K N 1.761 122.223 120.400 0.103 0.000 2.336 104 K HA 0.253 4.572 4.320 -0.000 0.000 0.262 104 K C -2.285 174.359 176.600 0.073 0.000 0.992 104 K CA -1.699 54.624 56.287 0.060 0.000 0.927 104 K CB -0.497 32.028 32.500 0.042 0.000 0.956 104 K HN 0.550 nan 8.250 nan 0.000 0.495 105 P HA -0.014 nan 4.420 nan 0.000 0.268 105 P C 0.103 177.426 177.300 0.039 0.000 1.205 105 P CA 0.105 63.167 63.100 -0.063 0.000 0.771 105 P CB 0.159 31.758 31.700 -0.168 0.000 0.858 106 F N 0.865 120.868 119.950 0.089 0.000 2.721 106 F HA 0.514 5.041 4.527 -0.000 0.000 0.301 106 F C 0.532 176.407 175.800 0.125 0.000 1.096 106 F CA -0.493 57.579 58.000 0.120 0.000 1.308 106 F CB 0.178 39.285 39.000 0.178 0.000 1.086 106 F HN 0.124 nan 8.300 nan 0.000 0.587 107 M N 0.660 120.124 119.600 -0.226 0.000 2.365 107 M HA 0.479 4.959 4.480 -0.000 0.000 0.288 107 M C -1.658 174.430 176.300 -0.352 0.000 1.152 107 M CA -0.268 54.919 55.300 -0.189 0.000 0.948 107 M CB 2.021 34.558 32.600 -0.105 0.000 1.729 107 M HN -0.116 nan 8.290 nan 0.000 0.487 108 S N 5.411 120.950 115.700 -0.269 0.000 2.489 108 S HA 0.887 5.357 4.470 -0.000 0.000 0.291 108 S C -0.930 173.474 174.600 -0.327 0.000 1.151 108 S CA -0.779 57.246 58.200 -0.293 0.000 1.082 108 S CB 1.357 64.443 63.200 -0.190 0.000 1.019 108 S HN 0.591 nan 8.310 nan 0.000 0.492 109 L N -0.106 120.890 121.223 -0.378 0.000 2.828 109 L HA 1.042 5.382 4.340 -0.000 0.000 0.264 109 L C -0.381 176.303 176.870 -0.310 0.000 1.106 109 L CA -0.791 53.845 54.840 -0.341 0.000 0.955 109 L CB 0.895 42.685 42.059 -0.447 0.000 1.558 109 L HN 0.773 nan 8.230 nan 0.000 0.386 110 G N -0.360 108.278 108.800 -0.270 0.000 2.660 110 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 110 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 110 G C -1.408 173.324 174.900 -0.280 0.000 1.432 110 G CA -0.830 44.097 45.100 -0.289 0.000 0.807 110 G HN 0.629 nan 8.290 nan 0.000 0.485 111 I N 1.538 121.879 120.570 -0.381 0.000 2.588 111 I HA 0.352 4.522 4.170 -0.000 0.000 0.283 111 I C 0.857 176.845 176.117 -0.216 0.000 1.119 111 I CA 0.188 61.284 61.300 -0.340 0.000 1.419 111 I CB 1.250 38.909 38.000 -0.568 0.000 1.394 111 I HN 0.613 nan 8.210 nan 0.000 0.562 112 S N 6.213 121.837 115.700 -0.127 0.000 2.697 112 S HA 0.711 5.180 4.470 -0.000 0.000 0.289 112 S C -0.760 173.815 174.600 -0.041 0.000 1.149 112 S CA -0.957 57.204 58.200 -0.066 0.000 0.850 112 S CB 1.875 65.055 63.200 -0.034 0.000 1.151 112 S HN 0.403 nan 8.310 nan 0.000 0.491 113 I N 1.506 122.067 120.570 -0.016 0.000 2.378 113 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 113 I C -0.365 175.764 176.117 0.020 0.000 0.992 113 I CA -0.465 60.828 61.300 -0.011 0.000 1.154 113 I CB 1.700 39.689 38.000 -0.018 0.000 1.315 113 I HN 0.611 nan 8.210 nan 0.000 0.448 114 M N 8.596 128.224 119.600 0.047 0.000 2.205 114 M HA 0.614 5.094 4.480 -0.000 0.000 0.344 114 M C -1.118 175.237 176.300 0.092 0.000 1.085 114 M CA -0.526 54.833 55.300 0.099 0.000 1.001 114 M CB 1.252 33.963 32.600 0.185 0.000 1.626 114 M HN 0.618 nan 8.290 nan 0.000 0.442 115 I N 1.156 121.769 120.570 0.073 0.000 2.957 115 I HA 0.657 4.827 4.170 -0.000 0.000 0.310 115 I C -0.985 175.174 176.117 0.071 0.000 1.063 115 I CA -1.210 60.127 61.300 0.061 0.000 1.033 115 I CB 1.773 39.794 38.000 0.034 0.000 1.230 115 I HN 0.588 nan 8.210 nan 0.000 0.447 116 K N 2.962 123.404 120.400 0.070 0.000 2.298 116 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 116 K C -0.485 176.143 176.600 0.047 0.000 1.032 116 K CA -0.088 56.238 56.287 0.064 0.000 0.958 116 K CB 0.726 33.267 32.500 0.068 0.000 0.978 116 K HN 0.564 nan 8.250 nan 0.000 0.472 117 K N 2.433 122.857 120.400 0.041 0.000 2.511 117 K HA 0.026 4.346 4.320 -0.000 0.000 0.280 117 K C 0.764 177.381 176.600 0.028 0.000 1.008 117 K CA 1.301 57.607 56.287 0.033 0.000 1.050 117 K CB 0.109 32.626 32.500 0.029 0.000 0.889 117 K HN 0.938 nan 8.250 nan 0.000 0.484 118 G N 2.159 110.974 108.800 0.024 0.000 2.234 118 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.235 118 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.235 118 G C 0.226 175.138 174.900 0.019 0.000 0.997 118 G CA -0.010 45.102 45.100 0.020 0.000 0.623 118 G HN 0.582 nan 8.290 nan 0.000 0.514 119 T N 4.167 118.735 114.554 0.023 0.000 2.867 119 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 119 T C -1.496 173.210 174.700 0.011 0.000 0.989 119 T CA 0.324 62.436 62.100 0.020 0.000 1.159 119 T CB 1.514 70.397 68.868 0.024 0.000 0.928 119 T HN 0.240 nan 8.240 nan 0.000 0.538 120 P HA 0.263 nan 4.420 nan 0.000 0.226 120 P C -0.883 176.412 177.300 -0.008 0.000 1.783 120 P CA -0.058 63.043 63.100 0.000 0.000 0.980 120 P CB -0.244 31.456 31.700 0.001 0.000 1.967 121 I N 1.055 121.618 120.570 -0.010 0.000 2.534 121 I HA 0.278 4.447 4.170 -0.000 0.000 0.288 121 I C 0.954 177.061 176.117 -0.017 0.000 1.077 121 I CA -0.655 60.631 61.300 -0.024 0.000 1.051 121 I CB 1.823 39.800 38.000 -0.038 0.000 1.234 121 I HN 0.087 nan 8.210 nan 0.000 0.425 122 E N 3.509 123.699 120.200 -0.018 0.000 2.641 122 E HA 0.437 4.787 4.350 -0.000 0.000 0.224 122 E C 0.288 176.884 176.600 -0.007 0.000 0.951 122 E CA 0.543 56.938 56.400 -0.009 0.000 1.102 122 E CB 0.766 30.463 29.700 -0.005 0.000 1.091 122 E HN 0.722 nan 8.360 nan 0.000 0.507 123 S N -3.121 112.570 115.700 -0.015 0.000 2.615 123 S HA 0.664 5.134 4.470 -0.000 0.000 0.268 123 S C 1.260 175.854 174.600 -0.010 0.000 1.146 123 S CA 0.150 58.350 58.200 0.001 0.000 0.818 123 S CB 0.952 64.157 63.200 0.009 0.000 1.111 123 S HN 0.944 nan 8.310 nan 0.000 0.465 124 A N 0.667 123.516 122.820 0.049 0.000 1.930 124 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 124 A C 2.258 179.854 177.584 0.019 0.000 1.175 124 A CA 2.251 54.333 52.037 0.076 0.000 0.627 124 A CB -1.935 17.270 19.000 0.342 0.000 0.815 124 A HN 1.437 nan 8.150 nan 0.000 0.443 125 E N 0.372 120.582 120.200 0.017 0.000 2.085 125 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 125 E C 1.637 178.215 176.600 -0.037 0.000 0.994 125 E CA 1.674 58.065 56.400 -0.015 0.000 0.801 125 E CB -0.914 28.773 29.700 -0.021 0.000 0.743 125 E HN 0.643 nan 8.360 nan 0.000 0.453 126 D N 0.202 120.576 120.400 -0.044 0.000 2.104 126 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 126 D C 2.105 178.348 176.300 -0.095 0.000 0.994 126 D CA 1.057 55.023 54.000 -0.056 0.000 0.830 126 D CB -0.282 40.489 40.800 -0.049 0.000 0.959 126 D HN 0.432 nan 8.370 nan 0.000 0.452 127 L N 0.861 121.982 121.223 -0.171 0.000 2.046 127 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 127 L C 2.575 179.306 176.870 -0.231 0.000 1.077 127 L CA 1.452 56.093 54.840 -0.331 0.000 0.747 127 L CB -0.572 41.044 42.059 -0.739 0.000 0.896 127 L HN 0.096 nan 8.230 nan 0.000 0.432 128 S N -0.387 115.231 115.700 -0.136 0.000 2.399 128 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 128 S C 1.794 176.395 174.600 0.003 0.000 1.022 128 S CA 0.919 59.120 58.200 0.001 0.000 0.983 128 S CB -0.282 62.944 63.200 0.043 0.000 0.803 128 S HN 0.374 nan 8.310 nan 0.000 0.480 129 K N 1.063 121.449 120.400 -0.022 0.000 2.444 129 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 129 K C 0.404 176.991 176.600 -0.023 0.000 1.024 129 K CA 0.111 56.388 56.287 -0.017 0.000 1.077 129 K CB 0.140 32.629 32.500 -0.019 0.000 0.833 129 K HN 0.726 nan 8.250 nan 0.000 0.517 130 Q N -2.697 117.083 119.800 -0.034 0.000 2.605 130 Q HA 0.502 4.842 4.340 -0.000 0.000 0.296 130 Q C 0.262 176.224 176.000 -0.063 0.000 1.056 130 Q CA -0.629 55.152 55.803 -0.037 0.000 0.778 130 Q CB 0.943 29.662 28.738 -0.032 0.000 1.497 130 Q HN -0.043 nan 8.270 nan 0.000 0.443 131 T N -2.100 112.416 114.554 -0.062 0.000 3.080 131 T HA 0.404 4.753 4.350 -0.000 0.000 0.280 131 T C 1.321 175.986 174.700 -0.057 0.000 0.926 131 T CA 0.652 62.691 62.100 -0.103 0.000 0.883 131 T CB -0.314 nan 68.868 nan 0.000 1.194 131 T HN 0.638 nan 8.240 nan 0.000 0.541 132 E N 1.030 121.216 120.200 -0.024 0.000 2.110 132 E HA 0.237 4.587 4.350 -0.000 0.000 0.193 132 E C 0.882 177.492 176.600 0.017 0.000 0.988 132 E CA 0.804 57.203 56.400 -0.000 0.000 0.804 132 E CB -0.520 29.182 29.700 0.004 0.000 0.745 132 E HN 0.789 nan 8.360 nan 0.000 0.458 133 I N 0.814 121.396 120.570 0.019 0.000 2.315 133 I HA 0.533 4.703 4.170 -0.000 0.000 0.291 133 I C 0.454 176.623 176.117 0.087 0.000 1.006 133 I CA -0.883 60.451 61.300 0.057 0.000 1.265 133 I CB 1.637 39.664 38.000 0.046 0.000 1.387 133 I HN 0.331 nan 8.210 nan 0.000 0.475 134 A N 6.942 129.836 122.820 0.123 0.000 2.287 134 A HA 0.743 5.063 4.320 -0.000 0.000 0.273 134 A C -0.926 176.727 177.584 0.115 0.000 1.091 134 A CA -0.054 52.068 52.037 0.142 0.000 0.817 134 A CB 0.506 19.668 19.000 0.271 0.000 1.069 134 A HN 0.718 nan 8.150 nan 0.000 0.492 135 Y N -2.461 117.862 120.300 0.040 0.000 2.558 135 Y HA 0.727 5.277 4.550 -0.000 0.000 0.333 135 Y C -0.076 175.783 175.900 -0.067 0.000 1.125 135 Y CA -0.550 57.400 58.100 -0.251 0.000 1.039 135 Y CB 0.661 39.012 38.460 -0.182 0.000 1.331 135 Y HN 1.158 nan 8.280 nan 0.000 0.456 136 G N 0.078 108.894 108.800 0.027 0.000 2.682 136 G HA2 0.665 4.625 3.960 -0.000 0.000 0.303 136 G HA3 0.665 4.625 3.960 -0.000 0.000 0.303 136 G C -1.257 173.824 174.900 0.301 0.000 1.341 136 G CA -0.383 44.754 45.100 0.062 0.000 0.784 136 G HN 1.240 nan 8.290 nan 0.000 0.497 137 T N -2.684 112.139 114.554 0.448 0.000 2.716 137 T HA 0.668 5.018 4.350 -0.000 0.000 0.286 137 T C -0.670 174.416 174.700 0.643 0.000 1.052 137 T CA -0.632 61.748 62.100 0.467 0.000 1.024 137 T CB 1.414 70.522 68.868 0.400 0.000 1.349 137 T HN 1.065 nan 8.240 nan 0.000 0.525 138 L N 1.623 123.126 121.223 0.467 0.000 2.456 138 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 138 L C -0.168 176.900 176.870 0.330 0.000 1.189 138 L CA 0.174 55.265 54.840 0.418 0.000 0.846 138 L CB 0.186 42.424 42.059 0.299 0.000 1.111 138 L HN 0.761 nan 8.230 nan 0.000 0.475 139 D N 2.128 122.693 120.400 0.275 0.000 2.210 139 D HA 0.349 4.989 4.640 -0.000 0.000 0.249 139 D C 0.038 176.407 176.300 0.114 0.000 1.078 139 D CA 0.528 54.614 54.000 0.143 0.000 0.875 139 D CB 1.103 41.985 40.800 0.138 0.000 1.175 139 D HN 0.680 nan 8.370 nan 0.000 0.440 140 S N 0.592 116.324 115.700 0.054 0.000 3.576 140 S HA -0.035 4.435 4.470 -0.000 0.000 0.294 140 S C 0.315 174.983 174.600 0.113 0.000 1.224 140 S CA 0.512 58.758 58.200 0.075 0.000 0.866 140 S CB -1.610 61.650 63.200 0.100 0.000 1.017 140 S HN 0.789 nan 8.310 nan 0.000 0.597 141 G N 0.870 109.718 108.800 0.080 0.000 3.015 141 G HA2 0.660 4.620 3.960 -0.000 0.000 0.281 141 G HA3 0.660 4.620 3.960 -0.000 0.000 0.281 141 G C 0.625 175.533 174.900 0.014 0.000 1.386 141 G CA 0.157 45.281 45.100 0.040 0.000 0.959 141 G HN 0.717 nan 8.290 nan 0.000 0.522 142 S N -1.289 114.392 115.700 -0.030 0.000 2.447 142 S HA -0.091 4.378 4.470 -0.000 0.000 0.233 142 S C 1.968 176.559 174.600 -0.014 0.000 1.006 142 S CA 2.086 60.271 58.200 -0.025 0.000 0.957 142 S CB -0.390 62.776 63.200 -0.058 0.000 0.773 142 S HN 0.442 nan 8.310 nan 0.000 0.507 143 T N 2.281 116.832 114.554 -0.005 0.000 2.737 143 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 143 T C 1.756 176.602 174.700 0.243 0.000 1.038 143 T CA 1.542 63.676 62.100 0.058 0.000 1.144 143 T CB -0.296 68.613 68.868 0.068 0.000 0.866 143 T HN 0.567 nan 8.240 nan 0.000 0.434 144 K N 0.780 121.310 120.400 0.217 0.000 2.057 144 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 144 K C 2.302 178.910 176.600 0.013 0.000 1.049 144 K CA 1.489 57.917 56.287 0.234 0.000 0.931 144 K CB -0.068 32.492 32.500 0.100 0.000 0.714 144 K HN 0.086 nan 8.250 nan 0.000 0.440 145 E N 0.195 120.369 120.200 -0.042 0.000 2.153 145 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 145 E C 1.584 178.074 176.600 -0.183 0.000 0.988 145 E CA 1.072 57.386 56.400 -0.144 0.000 0.811 145 E CB -0.349 29.309 29.700 -0.070 0.000 0.746 145 E HN 0.398 nan 8.360 nan 0.000 0.466 146 F N -0.341 119.452 119.950 -0.261 0.000 2.095 146 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 146 F C 1.637 177.162 175.800 -0.459 0.000 1.104 146 F CA 1.545 59.310 58.000 -0.390 0.000 1.232 146 F CB -0.424 38.249 39.000 -0.545 0.000 0.987 146 F HN 0.039 nan 8.300 nan 0.000 0.475 147 F N 0.429 120.226 119.950 -0.254 0.000 2.206 147 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 147 F C 2.718 178.072 175.800 -0.744 0.000 1.090 147 F CA 1.536 59.353 58.000 -0.305 0.000 1.323 147 F CB -0.872 38.218 39.000 0.150 0.000 1.028 147 F HN -0.115 nan 8.300 nan 0.000 0.492 148 R N 0.475 120.318 120.500 -1.094 0.000 2.081 148 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 148 R C 1.919 177.781 176.300 -0.730 0.000 1.131 148 R CA 1.209 56.312 56.100 -1.662 0.000 0.960 148 R CB -0.006 29.556 30.300 -1.230 0.000 0.856 148 R HN 0.074 nan 8.270 nan 0.000 0.436 149 R N 0.283 120.483 120.500 -0.499 0.000 2.297 149 R HA 0.114 4.454 4.340 -0.000 0.000 0.197 149 R C 0.756 176.879 176.300 -0.294 0.000 0.943 149 R CA 0.073 55.984 56.100 -0.315 0.000 1.038 149 R CB -0.197 29.955 30.300 -0.247 0.000 0.957 149 R HN 0.035 nan 8.270 nan 0.000 0.484 150 S N 1.113 116.575 115.700 -0.396 0.000 2.560 150 S HA 0.061 4.531 4.470 -0.000 0.000 0.284 150 S C 0.762 175.292 174.600 -0.117 0.000 1.327 150 S CA 0.094 58.097 58.200 -0.328 0.000 1.055 150 S CB 0.684 63.629 63.200 -0.425 0.000 0.868 150 S HN 0.162 nan 8.310 nan 0.000 0.506 151 K N 2.731 123.086 120.400 -0.076 0.000 2.387 151 K HA 0.278 4.598 4.320 -0.000 0.000 0.203 151 K C 0.373 176.968 176.600 -0.008 0.000 1.030 151 K CA 0.092 56.364 56.287 -0.024 0.000 1.099 151 K CB 0.445 32.927 32.500 -0.029 0.000 0.863 151 K HN 0.694 nan 8.250 nan 0.000 0.529 152 I N 1.003 121.573 120.570 -0.001 0.000 2.441 152 I HA 0.443 4.612 4.170 -0.000 0.000 0.287 152 I C 1.661 177.741 176.117 -0.060 0.000 1.049 152 I CA -0.125 61.148 61.300 -0.045 0.000 1.381 152 I CB -0.043 37.914 38.000 -0.072 0.000 1.409 152 I HN 0.264 nan 8.210 nan 0.000 0.523 153 A N 4.606 127.378 122.820 -0.079 0.000 1.882 153 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 153 A C 2.228 179.787 177.584 -0.041 0.000 1.253 153 A CA 2.696 54.705 52.037 -0.047 0.000 0.664 153 A CB -1.203 17.762 19.000 -0.058 0.000 0.838 153 A HN 1.437 nan 8.150 nan 0.000 0.460 154 V N -1.028 118.785 119.914 -0.167 0.000 2.287 154 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 154 V C 2.412 178.563 176.094 0.096 0.000 1.053 154 V CA 2.372 64.595 62.300 -0.129 0.000 1.027 154 V CB -1.065 30.568 31.823 -0.317 0.000 0.646 154 V HN 0.557 nan 8.190 nan 0.000 0.447 155 F N 0.618 120.687 119.950 0.198 0.000 2.206 155 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 155 F C 2.218 178.228 175.800 0.349 0.000 1.090 155 F CA 1.223 59.422 58.000 0.332 0.000 1.323 155 F CB -1.103 37.999 39.000 0.169 0.000 1.028 155 F HN 0.318 nan 8.300 nan 0.000 0.492 156 D N 0.294 120.912 120.400 0.363 0.000 2.144 156 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 156 D C 2.217 178.722 176.300 0.342 0.000 0.978 156 D CA 1.193 55.390 54.000 0.329 0.000 0.833 156 D CB -0.052 40.862 40.800 0.190 0.000 0.961 156 D HN 0.174 nan 8.370 nan 0.000 0.470 157 K N -0.475 120.084 120.400 0.265 0.000 2.057 157 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 157 K C 2.122 178.908 176.600 0.310 0.000 1.049 157 K CA 1.139 57.562 56.287 0.226 0.000 0.931 157 K CB -0.061 32.532 32.500 0.154 0.000 0.714 157 K HN 0.204 nan 8.250 nan 0.000 0.440 158 M N -0.410 119.436 119.600 0.409 0.000 2.117 158 M HA -0.189 4.290 4.480 -0.000 0.000 0.262 158 M C 2.073 178.661 176.300 0.481 0.000 1.065 158 M CA 1.553 57.159 55.300 0.511 0.000 1.114 158 M CB -0.438 32.469 32.600 0.512 0.000 1.361 158 M HN 0.420 nan 8.290 nan 0.000 0.408 159 W N 1.160 122.637 121.300 0.296 0.000 2.358 159 W HA -0.190 4.469 4.660 -0.000 0.000 0.303 159 W C 1.683 178.297 176.519 0.159 0.000 1.208 159 W CA 1.716 59.200 57.345 0.230 0.000 1.274 159 W CB -0.313 29.305 29.460 0.264 0.000 1.138 159 W HN 0.164 nan 8.180 nan 0.000 0.515 160 T N 0.538 115.144 114.554 0.087 0.000 2.699 160 T HA -0.334 4.015 4.350 -0.000 0.000 0.268 160 T C 1.310 175.930 174.700 -0.134 0.000 1.036 160 T CA 2.178 64.233 62.100 -0.074 0.000 1.147 160 T CB -0.934 67.977 68.868 0.070 0.000 0.862 160 T HN 0.405 nan 8.240 nan 0.000 0.446 161 Y N 1.495 121.726 120.300 -0.115 0.000 2.109 161 Y HA -0.034 4.516 4.550 -0.000 0.000 0.285 161 Y C 2.330 178.052 175.900 -0.295 0.000 1.131 161 Y CA 1.196 59.191 58.100 -0.174 0.000 1.121 161 Y CB -0.564 37.812 38.460 -0.140 0.000 0.987 161 Y HN 0.085 nan 8.280 nan 0.000 0.495 162 M N 0.889 120.033 119.600 -0.760 0.000 2.108 162 M HA -0.239 4.240 4.480 -0.000 0.000 0.261 162 M C 2.362 178.266 176.300 -0.661 0.000 1.066 162 M CA 2.432 57.197 55.300 -0.892 0.000 1.107 162 M CB -0.480 31.889 32.600 -0.385 0.000 1.356 162 M HN 0.391 nan 8.290 nan 0.000 0.406 163 R N -0.579 119.485 120.500 -0.726 0.000 2.120 163 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 163 R C 1.390 177.473 176.300 -0.363 0.000 1.123 163 R CA 1.792 57.505 56.100 -0.645 0.000 0.975 163 R CB -0.540 29.052 30.300 -1.181 0.000 0.866 163 R HN 0.158 nan 8.270 nan 0.000 0.446 164 S N 0.236 115.697 115.700 -0.398 0.000 2.540 164 S HA 0.327 4.796 4.470 -0.000 0.000 0.218 164 S C 0.492 174.923 174.600 -0.283 0.000 0.977 164 S CA -0.078 57.961 58.200 -0.267 0.000 0.918 164 S CB 0.837 63.916 63.200 -0.202 0.000 0.806 164 S HN 0.527 nan 8.310 nan 0.000 0.496 165 A N 2.042 124.583 122.820 -0.464 0.000 2.498 165 A HA 0.385 4.705 4.320 -0.000 0.000 0.239 165 A C 0.138 177.570 177.584 -0.253 0.000 1.068 165 A CA 0.226 51.992 52.037 -0.452 0.000 0.766 165 A CB 0.215 18.728 19.000 -0.810 0.000 1.003 165 A HN 0.411 nan 8.150 nan 0.000 0.497 166 E N 1.965 122.071 120.200 -0.158 0.000 2.278 166 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 166 E C -2.278 174.281 176.600 -0.068 0.000 0.890 166 E CA -1.467 54.875 56.400 -0.097 0.000 0.770 166 E CB 1.488 31.146 29.700 -0.069 0.000 1.212 166 E HN 0.776 nan 8.360 nan 0.000 0.415 167 P HA 0.038 nan 4.420 nan 0.000 0.274 167 P C -0.084 177.158 177.300 -0.097 0.000 1.260 167 P CA -0.515 62.546 63.100 -0.065 0.000 0.793 167 P CB 0.671 32.339 31.700 -0.053 0.000 1.048 168 S N -0.648 115.009 115.700 -0.071 0.000 2.558 168 S HA 0.026 4.496 4.470 -0.000 0.000 0.293 168 S C 1.130 175.634 174.600 -0.159 0.000 1.292 168 S CA -0.249 57.902 58.200 -0.081 0.000 1.063 168 S CB -0.171 63.062 63.200 0.056 0.000 0.831 168 S HN 0.347 nan 8.310 nan 0.000 0.499 169 V N 3.242 122.940 119.914 -0.359 0.000 3.647 169 V HA 0.432 4.552 4.120 -0.000 0.000 0.279 169 V C 0.206 176.164 176.094 -0.226 0.000 1.314 169 V CA -0.179 61.957 62.300 -0.273 0.000 1.125 169 V CB -1.090 30.515 31.823 -0.363 0.000 0.907 169 V HN 0.614 nan 8.190 nan 0.000 0.434 170 F N 1.816 121.826 119.950 0.100 0.000 2.382 170 F HA 0.678 5.205 4.527 -0.000 0.000 0.331 170 F C 0.371 176.242 175.800 0.118 0.000 1.121 170 F CA -0.695 57.398 58.000 0.154 0.000 1.183 170 F CB 1.401 40.476 39.000 0.126 0.000 1.207 170 F HN 0.047 nan 8.300 nan 0.000 0.555 171 V N -1.027 119.101 119.914 0.356 0.000 3.001 171 V HA 0.816 4.935 4.120 -0.000 0.000 0.314 171 V C 0.455 176.671 176.094 0.202 0.000 1.099 171 V CA -0.767 61.651 62.300 0.197 0.000 0.989 171 V CB 1.045 32.927 31.823 0.097 0.000 1.040 171 V HN 0.811 nan 8.190 nan 0.000 0.434 172 R N 1.098 121.678 120.500 0.132 0.000 2.093 172 R HA 0.338 4.677 4.340 -0.000 0.000 0.224 172 R C 1.183 177.570 176.300 0.144 0.000 1.101 172 R CA 1.747 57.922 56.100 0.124 0.000 0.979 172 R CB -1.046 29.303 30.300 0.081 0.000 0.877 172 R HN 1.373 nan 8.270 nan 0.000 0.441 173 T N -5.839 108.795 114.554 0.134 0.000 2.864 173 T HA 0.355 4.705 4.350 -0.000 0.000 0.299 173 T C 0.861 175.662 174.700 0.168 0.000 1.166 173 T CA 0.174 62.368 62.100 0.155 0.000 1.007 173 T CB 1.690 70.623 68.868 0.108 0.000 1.219 173 T HN 0.024 nan 8.240 nan 0.000 0.506 174 T N 1.274 115.961 114.554 0.222 0.000 2.720 174 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 174 T C 2.385 177.168 174.700 0.138 0.000 1.037 174 T CA 1.836 64.096 62.100 0.265 0.000 1.144 174 T CB -0.869 68.173 68.868 0.290 0.000 0.864 174 T HN 0.861 nan 8.240 nan 0.000 0.444 175 A N 1.204 124.090 122.820 0.110 0.000 1.940 175 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 175 A C 2.205 179.794 177.584 0.008 0.000 1.176 175 A CA 2.024 54.101 52.037 0.067 0.000 0.631 175 A CB -0.611 18.427 19.000 0.064 0.000 0.814 175 A HN 0.631 nan 8.150 nan 0.000 0.446 176 E N -0.731 119.464 120.200 -0.007 0.000 2.072 176 E HA -0.092 4.257 4.350 -0.000 0.000 0.191 176 E C 2.101 178.602 176.600 -0.165 0.000 0.985 176 E CA 0.914 57.279 56.400 -0.058 0.000 0.801 176 E CB -0.388 29.295 29.700 -0.027 0.000 0.750 176 E HN 0.524 nan 8.360 nan 0.000 0.452 177 G N 0.444 109.070 108.800 -0.290 0.000 2.418 177 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 177 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 177 G C 1.640 176.256 174.900 -0.474 0.000 1.158 177 G CA 0.941 45.576 45.100 -0.775 0.000 0.771 177 G HN 0.222 nan 8.290 nan 0.000 0.545 178 V N 1.546 121.339 119.914 -0.202 0.000 2.343 178 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 178 V C 3.313 179.403 176.094 -0.007 0.000 1.051 178 V CA 1.947 64.243 62.300 -0.007 0.000 1.036 178 V CB -0.832 31.035 31.823 0.073 0.000 0.654 178 V HN 0.467 nan 8.190 nan 0.000 0.451 179 A N 0.013 122.812 122.820 -0.036 0.000 1.933 179 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 179 A C 2.397 179.951 177.584 -0.049 0.000 1.175 179 A CA 2.009 54.028 52.037 -0.030 0.000 0.628 179 A CB -0.544 18.436 19.000 -0.034 0.000 0.814 179 A HN 0.496 nan 8.150 nan 0.000 0.444 180 R N -0.513 119.923 120.500 -0.108 0.000 2.092 180 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 180 R C 1.879 178.174 176.300 -0.007 0.000 1.119 180 R CA 1.588 57.583 56.100 -0.174 0.000 0.970 180 R CB -0.346 29.681 30.300 -0.455 0.000 0.864 180 R HN 0.293 nan 8.270 nan 0.000 0.440 181 V N 0.932 120.928 119.914 0.137 0.000 2.295 181 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 181 V C 2.342 178.509 176.094 0.121 0.000 1.049 181 V CA 1.957 64.397 62.300 0.233 0.000 1.024 181 V CB -0.478 31.473 31.823 0.214 0.000 0.648 181 V HN 0.376 nan 8.190 nan 0.000 0.447 182 R N 0.463 121.006 120.500 0.072 0.000 2.120 182 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 182 R C 2.225 178.546 176.300 0.034 0.000 1.123 182 R CA 1.767 57.895 56.100 0.048 0.000 0.975 182 R CB -0.325 29.994 30.300 0.032 0.000 0.866 182 R HN 0.558 nan 8.270 nan 0.000 0.446 183 K N 0.502 120.914 120.400 0.020 0.000 2.374 183 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 183 K C 1.451 178.060 176.600 0.015 0.000 1.023 183 K CA 0.737 57.029 56.287 0.009 0.000 1.103 183 K CB 0.218 32.711 32.500 -0.012 0.000 0.848 183 K HN 0.318 nan 8.250 nan 0.000 0.528 184 S N 0.320 116.045 115.700 0.041 0.000 2.527 184 S HA 0.024 4.493 4.470 -0.000 0.000 0.222 184 S C 0.893 175.530 174.600 0.062 0.000 0.985 184 S CA 0.683 58.920 58.200 0.063 0.000 0.921 184 S CB -0.305 62.982 63.200 0.146 0.000 0.772 184 S HN 0.547 nan 8.310 nan 0.000 0.529 185 K N 0.257 120.688 120.400 0.052 0.000 3.160 185 K HA -0.170 4.150 4.320 -0.000 0.000 0.280 185 K C 0.812 177.443 176.600 0.051 0.000 1.154 185 K CA 0.319 56.632 56.287 0.043 0.000 0.822 185 K CB -2.124 30.395 32.500 0.032 0.000 1.239 185 K HN 0.987 nan 8.250 nan 0.000 0.489 186 G N -0.010 108.831 108.800 0.069 0.000 2.176 186 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.253 186 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.253 186 G C 0.491 175.438 174.900 0.079 0.000 0.979 186 G CA 0.502 45.643 45.100 0.068 0.000 0.641 186 G HN 0.181 nan 8.290 nan 0.000 0.530 187 K N -0.715 119.746 120.400 0.101 0.000 2.417 187 K HA 0.296 4.616 4.320 -0.000 0.000 0.196 187 K C -0.188 176.528 176.600 0.194 0.000 1.023 187 K CA -0.136 56.218 56.287 0.112 0.000 1.122 187 K CB 0.285 32.838 32.500 0.089 0.000 0.850 187 K HN 0.596 nan 8.250 nan 0.000 0.521 188 Y N 0.113 120.450 120.300 0.061 0.000 2.396 188 Y HA 0.469 5.019 4.550 -0.000 0.000 0.332 188 Y C -1.462 174.509 175.900 0.119 0.000 1.034 188 Y CA -1.259 56.893 58.100 0.087 0.000 1.057 188 Y CB 1.436 39.928 38.460 0.054 0.000 1.220 188 Y HN -0.018 nan 8.280 nan 0.000 0.440 189 A N 4.959 127.547 122.820 -0.388 0.000 2.340 189 A HA 0.670 4.990 4.320 -0.000 0.000 0.331 189 A C -2.378 174.979 177.584 -0.378 0.000 1.140 189 A CA -0.557 51.346 52.037 -0.223 0.000 0.801 189 A CB 0.874 19.815 19.000 -0.099 0.000 1.234 189 A HN 0.691 nan 8.150 nan 0.000 0.469 190 Y N 1.567 121.736 120.300 -0.219 0.000 2.364 190 Y HA 0.600 5.150 4.550 -0.000 0.000 0.340 190 Y C -1.077 174.832 175.900 0.014 0.000 0.975 190 Y CA -1.284 56.763 58.100 -0.089 0.000 1.089 190 Y CB 1.414 39.939 38.460 0.108 0.000 1.192 190 Y HN 0.552 nan 8.280 nan 0.000 0.454 191 L N 8.054 129.109 121.223 -0.279 0.000 2.257 191 L HA 0.582 4.922 4.340 -0.000 0.000 0.290 191 L C -0.623 175.953 176.870 -0.489 0.000 1.044 191 L CA -0.401 54.297 54.840 -0.237 0.000 0.810 191 L CB 0.577 42.630 42.059 -0.009 0.000 1.193 191 L HN 0.667 nan 8.230 nan 0.000 0.425 192 L N -0.150 120.865 121.223 -0.347 0.000 2.600 192 L HA 0.614 4.954 4.340 -0.000 0.000 0.257 192 L C -0.878 175.924 176.870 -0.114 0.000 1.048 192 L CA -1.120 53.551 54.840 -0.282 0.000 0.869 192 L CB 1.825 43.695 42.059 -0.316 0.000 1.482 192 L HN 0.352 nan 8.230 nan 0.000 0.408 193 E N 0.887 121.055 120.200 -0.054 0.000 2.414 193 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 193 E C 0.931 177.549 176.600 0.029 0.000 1.000 193 E CA 0.482 56.861 56.400 -0.036 0.000 0.914 193 E CB 1.254 30.967 29.700 0.020 0.000 0.948 193 E HN 0.770 nan 8.360 nan 0.000 0.444 194 S N 2.369 118.056 115.700 -0.022 0.000 2.372 194 S HA -0.308 4.162 4.470 -0.000 0.000 0.227 194 S C 2.020 176.697 174.600 0.128 0.000 1.044 194 S CA 2.106 60.320 58.200 0.024 0.000 1.050 194 S CB -1.048 62.127 63.200 -0.041 0.000 0.901 194 S HN 0.749 nan 8.310 nan 0.000 0.447 195 T N -0.433 114.210 114.554 0.147 0.000 2.720 195 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 195 T C 1.698 176.746 174.700 0.579 0.000 1.037 195 T CA 1.642 63.936 62.100 0.323 0.000 1.144 195 T CB -0.579 68.502 68.868 0.356 0.000 0.864 195 T HN 0.346 nan 8.240 nan 0.000 0.444 196 M N 2.093 121.955 119.600 0.435 0.000 2.156 196 M HA 0.129 4.609 4.480 -0.000 0.000 0.264 196 M C 2.013 178.524 176.300 0.353 0.000 1.067 196 M CA 1.177 56.716 55.300 0.398 0.000 1.131 196 M CB -1.052 31.744 32.600 0.327 0.000 1.368 196 M HN 0.171 nan 8.290 nan 0.000 0.416 197 N N 0.514 119.375 118.700 0.268 0.000 2.069 197 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 197 N C 1.532 177.182 175.510 0.233 0.000 1.031 197 N CA 1.954 55.131 53.050 0.212 0.000 0.852 197 N CB -0.196 38.376 38.487 0.141 0.000 1.018 197 N HN 0.558 nan 8.380 nan 0.000 0.423 198 E N -1.161 119.217 120.200 0.295 0.000 2.118 198 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 198 E C 1.729 178.554 176.600 0.375 0.000 0.992 198 E CA 1.038 57.648 56.400 0.349 0.000 0.804 198 E CB -0.258 29.685 29.700 0.404 0.000 0.741 198 E HN 0.484 nan 8.360 nan 0.000 0.458 199 Y N 1.471 121.917 120.300 0.243 0.000 2.114 199 Y HA -0.227 4.322 4.550 -0.000 0.000 0.284 199 Y C 1.977 177.850 175.900 -0.046 0.000 1.143 199 Y CA 1.354 59.380 58.100 -0.122 0.000 1.135 199 Y CB -0.181 37.999 38.460 -0.467 0.000 0.980 199 Y HN -0.054 nan 8.280 nan 0.000 0.499 200 I N 1.039 121.551 120.570 -0.098 0.000 2.335 200 I HA -0.281 3.888 4.170 -0.000 0.000 0.251 200 I C 2.386 178.439 176.117 -0.106 0.000 1.129 200 I CA 1.778 62.980 61.300 -0.164 0.000 1.402 200 I CB -1.458 36.584 38.000 0.070 0.000 1.069 200 I HN 0.451 nan 8.210 nan 0.000 0.424 201 E N 0.512 120.713 120.200 0.001 0.000 2.265 201 E HA -0.210 4.139 4.350 -0.000 0.000 0.196 201 E C 1.314 177.917 176.600 0.005 0.000 0.996 201 E CA 0.791 57.211 56.400 0.033 0.000 0.832 201 E CB 0.251 30.007 29.700 0.094 0.000 0.756 201 E HN 0.408 nan 8.360 nan 0.000 0.491 202 Q N 0.405 120.176 119.800 -0.047 0.000 2.222 202 Q HA 0.114 4.454 4.340 -0.000 0.000 0.206 202 Q C -0.459 175.458 176.000 -0.138 0.000 0.877 202 Q CA 0.170 55.949 55.803 -0.040 0.000 0.958 202 Q CB 0.639 29.395 28.738 0.030 0.000 1.075 202 Q HN 0.035 nan 8.270 nan 0.000 0.483 203 R N 0.555 120.940 120.500 -0.192 0.000 2.589 203 R HA 0.418 4.757 4.340 -0.000 0.000 0.293 203 R C 0.132 176.378 176.300 -0.090 0.000 0.963 203 R CA -0.651 55.333 56.100 -0.192 0.000 0.905 203 R CB 1.294 31.408 30.300 -0.311 0.000 1.144 203 R HN -0.053 nan 8.270 nan 0.000 0.459 204 K N 2.719 123.084 120.400 -0.058 0.000 2.380 204 K HA 0.063 4.383 4.320 -0.000 0.000 0.267 204 K C -1.346 175.241 176.600 -0.022 0.000 0.990 204 K CA -0.974 55.297 56.287 -0.027 0.000 0.946 204 K CB 0.455 32.947 32.500 -0.014 0.000 0.937 204 K HN 0.340 nan 8.250 nan 0.000 0.491 205 P HA 0.065 nan 4.420 nan 0.000 0.258 205 P C -0.731 176.570 177.300 0.002 0.000 1.403 205 P CA 0.011 63.111 63.100 -0.001 0.000 0.826 205 P CB -0.469 31.234 31.700 0.005 0.000 1.414 206 c N 1.162 119.759 118.600 -0.004 0.000 4.167 206 c HA -0.115 4.455 4.570 -0.000 0.000 0.302 206 c C 1.059 175.157 174.090 0.014 0.000 1.384 206 c CA 0.942 57.273 56.329 0.003 0.000 2.041 206 c CB -3.139 39.375 42.510 0.006 0.000 1.303 206 c HN 0.527 nan 8.230 nan 0.000 0.718 207 D N -0.572 119.839 120.400 0.018 0.000 2.440 207 D HA 0.184 4.824 4.640 -0.000 0.000 0.216 207 D C 0.516 176.839 176.300 0.038 0.000 1.150 207 D CA 0.731 54.747 54.000 0.026 0.000 0.832 207 D CB 0.102 40.917 40.800 0.025 0.000 0.992 207 D HN 0.706 nan 8.370 nan 0.000 0.502 208 T N -1.904 112.675 114.554 0.042 0.000 2.930 208 T HA 0.737 5.087 4.350 -0.000 0.000 0.290 208 T C -0.078 174.656 174.700 0.056 0.000 1.052 208 T CA -0.976 61.159 62.100 0.058 0.000 1.017 208 T CB 2.353 71.266 68.868 0.075 0.000 1.137 208 T HN 0.248 nan 8.240 nan 0.000 0.511 209 M N 0.027 119.664 119.600 0.063 0.000 2.471 209 M HA 0.572 5.052 4.480 -0.000 0.000 0.284 209 M C -1.512 174.826 176.300 0.063 0.000 1.203 209 M CA -0.984 54.352 55.300 0.060 0.000 0.915 209 M CB 2.341 34.968 32.600 0.046 0.000 1.734 209 M HN 0.723 nan 8.290 nan 0.000 0.485 210 K N 2.839 123.279 120.400 0.066 0.000 2.258 210 K HA 0.627 4.946 4.320 -0.000 0.000 0.284 210 K C -1.139 175.484 176.600 0.039 0.000 1.051 210 K CA -0.586 55.736 56.287 0.058 0.000 0.923 210 K CB 1.030 33.572 32.500 0.070 0.000 1.046 210 K HN 0.699 nan 8.250 nan 0.000 0.474 211 V N 0.611 120.542 119.914 0.027 0.000 2.823 211 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 211 V C 0.097 176.198 176.094 0.011 0.000 1.072 211 V CA 0.005 62.316 62.300 0.017 0.000 0.937 211 V CB 0.807 32.637 31.823 0.012 0.000 1.013 211 V HN 1.093 nan 8.190 nan 0.000 0.430 212 G N 1.847 110.653 108.800 0.010 0.000 2.829 212 G HA2 0.354 4.314 3.960 -0.000 0.000 0.628 212 G HA3 0.354 4.314 3.960 -0.000 0.000 0.628 212 G C 0.182 175.086 174.900 0.007 0.000 1.412 212 G CA -0.080 45.027 45.100 0.010 0.000 0.864 212 G HN 2.101 nan 8.290 nan 0.000 0.544 213 G N -0.329 108.476 108.800 0.009 0.000 2.580 213 G HA2 0.521 4.481 3.960 -0.000 0.000 0.278 213 G HA3 0.521 4.481 3.960 -0.000 0.000 0.278 213 G C 0.172 175.065 174.900 -0.011 0.000 1.212 213 G CA -0.200 44.899 45.100 -0.001 0.000 0.939 213 G HN 0.848 nan 8.290 nan 0.000 0.513 214 N N -0.642 118.035 118.700 -0.038 0.000 2.492 214 N HA 0.073 4.813 4.740 -0.000 0.000 0.260 214 N C 1.194 176.656 175.510 -0.079 0.000 1.215 214 N CA -0.545 52.456 53.050 -0.082 0.000 0.923 214 N CB 1.507 39.923 38.487 -0.119 0.000 1.092 214 N HN 0.159 nan 8.380 nan 0.000 0.448 215 L N 0.640 121.769 121.223 -0.157 0.000 2.217 215 L HA -0.012 4.327 4.340 -0.000 0.000 0.211 215 L C 0.866 177.596 176.870 -0.233 0.000 1.107 215 L CA 1.385 56.124 54.840 -0.169 0.000 0.783 215 L CB -0.537 41.244 42.059 -0.463 0.000 0.919 215 L HN 0.697 nan 8.230 nan 0.000 0.442 216 D N -3.816 116.366 120.400 -0.363 0.000 2.825 216 D HA 0.393 5.033 4.640 -0.000 0.000 0.327 216 D C -0.894 175.254 176.300 -0.253 0.000 1.277 216 D CA -0.662 53.156 54.000 -0.304 0.000 0.950 216 D CB 1.193 41.675 40.800 -0.530 0.000 1.438 216 D HN -0.238 nan 8.370 nan 0.000 0.526 217 S N -1.131 114.443 115.700 -0.210 0.000 2.547 217 S HA 0.747 5.217 4.470 -0.000 0.000 0.281 217 S C -0.704 173.770 174.600 -0.210 0.000 1.118 217 S CA -0.891 57.192 58.200 -0.196 0.000 0.947 217 S CB 1.833 64.951 63.200 -0.137 0.000 1.053 217 S HN 0.736 nan 8.310 nan 0.000 0.482 218 K N 0.454 120.702 120.400 -0.253 0.000 2.597 218 K HA 0.777 5.096 4.320 -0.000 0.000 0.278 218 K C -0.739 175.655 176.600 -0.342 0.000 0.984 218 K CA -1.260 54.865 56.287 -0.270 0.000 0.775 218 K CB 0.639 32.974 32.500 -0.276 0.000 1.465 218 K HN 0.735 nan 8.250 nan 0.000 0.351 219 G N -0.415 108.160 108.800 -0.375 0.000 2.684 219 G HA2 0.579 4.539 3.960 -0.000 0.000 0.290 219 G HA3 0.579 4.539 3.960 -0.000 0.000 0.290 219 G C -2.069 172.559 174.900 -0.452 0.000 1.425 219 G CA -0.650 44.170 45.100 -0.466 0.000 0.822 219 G HN 0.279 nan 8.290 nan 0.000 0.482 220 Y N -0.358 119.625 120.300 -0.528 0.000 2.334 220 Y HA 0.710 5.260 4.550 -0.000 0.000 0.328 220 Y C 0.887 176.402 175.900 -0.642 0.000 1.130 220 Y CA -0.841 56.883 58.100 -0.627 0.000 1.163 220 Y CB 2.069 39.975 38.460 -0.923 0.000 1.207 220 Y HN 0.739 nan 8.280 nan 0.000 0.471 221 G N 2.341 111.137 108.800 -0.006 0.000 2.619 221 G HA2 0.586 4.546 3.960 -0.000 0.000 0.296 221 G HA3 0.586 4.546 3.960 -0.000 0.000 0.296 221 G C -1.511 173.747 174.900 0.596 0.000 1.334 221 G CA -0.838 44.441 45.100 0.300 0.000 0.934 221 G HN 0.362 nan 8.290 nan 0.000 0.476 222 I N 1.315 122.194 120.570 0.514 0.000 2.441 222 I HA 0.459 4.629 4.170 -0.000 0.000 0.287 222 I C 0.783 176.993 176.117 0.154 0.000 1.049 222 I CA -0.584 60.897 61.300 0.301 0.000 1.381 222 I CB 0.827 38.934 38.000 0.179 0.000 1.409 222 I HN 0.529 nan 8.210 nan 0.000 0.523 223 A N 5.677 128.479 122.820 -0.030 0.000 2.340 223 A HA 0.869 5.189 4.320 -0.000 0.000 0.331 223 A C 0.051 177.489 177.584 -0.242 0.000 1.140 223 A CA -0.354 51.486 52.037 -0.328 0.000 0.801 223 A CB 1.196 19.807 19.000 -0.649 0.000 1.234 223 A HN 0.782 nan 8.150 nan 0.000 0.469 224 T N -0.563 113.830 114.554 -0.269 0.000 2.883 224 T HA 0.752 5.102 4.350 -0.000 0.000 0.296 224 T C -3.223 171.338 174.700 -0.232 0.000 1.117 224 T CA -2.038 59.939 62.100 -0.206 0.000 1.006 224 T CB 1.485 70.266 68.868 -0.145 0.000 1.191 224 T HN 0.304 nan 8.240 nan 0.000 0.508 225 P HA 0.239 nan 4.420 nan 0.000 0.272 225 P C -0.347 176.853 177.300 -0.168 0.000 1.223 225 P CA -0.516 62.465 63.100 -0.199 0.000 0.784 225 P CB 0.383 31.986 31.700 -0.161 0.000 0.923 226 K N 1.474 121.774 120.400 -0.168 0.000 2.448 226 K HA 0.211 4.531 4.320 -0.000 0.000 0.278 226 K C 1.301 177.845 176.600 -0.094 0.000 1.009 226 K CA 1.130 57.342 56.287 -0.125 0.000 0.995 226 K CB -0.390 32.039 32.500 -0.118 0.000 0.917 226 K HN 0.848 nan 8.250 nan 0.000 0.481 227 G N 1.483 110.239 108.800 -0.073 0.000 2.184 227 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 227 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 227 G C 0.261 175.126 174.900 -0.059 0.000 0.975 227 G CA 0.550 45.616 45.100 -0.057 0.000 0.642 227 G HN 0.635 nan 8.290 nan 0.000 0.536 228 S N -0.214 115.441 115.700 -0.074 0.000 2.563 228 S HA 0.417 4.886 4.470 -0.000 0.000 0.284 228 S C 1.740 176.304 174.600 -0.059 0.000 1.331 228 S CA 1.062 59.215 58.200 -0.077 0.000 1.047 228 S CB 1.269 64.409 63.200 -0.100 0.000 0.859 228 S HN 1.106 nan 8.310 nan 0.000 0.514 229 S N 2.910 118.575 115.700 -0.058 0.000 2.489 229 S HA 0.120 4.590 4.470 -0.000 0.000 0.228 229 S C 1.487 176.067 174.600 -0.035 0.000 0.995 229 S CA 0.482 58.658 58.200 -0.040 0.000 0.934 229 S CB -0.463 62.714 63.200 -0.037 0.000 0.771 229 S HN 0.715 nan 8.310 nan 0.000 0.522 230 L N 0.554 121.741 121.223 -0.059 0.000 2.375 230 L HA 0.238 4.577 4.340 -0.000 0.000 0.215 230 L C 2.675 179.536 176.870 -0.014 0.000 1.108 230 L CA 0.502 55.315 54.840 -0.045 0.000 0.830 230 L CB -0.891 41.090 42.059 -0.131 0.000 0.959 230 L HN 0.400 nan 8.230 nan 0.000 0.457 231 G N 1.183 109.965 108.800 -0.030 0.000 2.631 231 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.219 231 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.219 231 G C 1.293 176.199 174.900 0.011 0.000 1.214 231 G CA 1.607 46.697 45.100 -0.016 0.000 0.785 231 G HN 0.397 nan 8.290 nan 0.000 0.596 232 N N 1.095 119.802 118.700 0.011 0.000 2.036 232 N HA -0.054 4.686 4.740 -0.000 0.000 0.195 232 N C 2.425 177.955 175.510 0.034 0.000 1.037 232 N CA 2.288 55.350 53.050 0.021 0.000 0.855 232 N CB -0.518 37.978 38.487 0.016 0.000 1.033 232 N HN 0.324 nan 8.380 nan 0.000 0.423 233 A N -0.092 122.755 122.820 0.044 0.000 1.877 233 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 233 A C 2.477 180.104 177.584 0.071 0.000 1.186 233 A CA 1.736 53.810 52.037 0.063 0.000 0.620 233 A CB -1.005 18.048 19.000 0.088 0.000 0.822 233 A HN 0.204 nan 8.150 nan 0.000 0.443 234 V N 0.825 120.787 119.914 0.081 0.000 2.343 234 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 234 V C 2.446 178.577 176.094 0.061 0.000 1.051 234 V CA 2.391 64.741 62.300 0.084 0.000 1.036 234 V CB -1.113 30.759 31.823 0.083 0.000 0.654 234 V HN 0.777 nan 8.190 nan 0.000 0.451 235 N N 0.247 118.980 118.700 0.056 0.000 2.084 235 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 235 N C 1.679 177.213 175.510 0.041 0.000 1.030 235 N CA 1.629 54.712 53.050 0.056 0.000 0.849 235 N CB -0.278 38.238 38.487 0.049 0.000 1.012 235 N HN 0.439 nan 8.380 nan 0.000 0.423 236 L N -0.324 120.918 121.223 0.032 0.000 2.083 236 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 236 L C 2.432 179.301 176.870 -0.001 0.000 1.083 236 L CA 1.108 55.959 54.840 0.019 0.000 0.752 236 L CB -0.692 41.381 42.059 0.023 0.000 0.899 236 L HN 0.255 nan 8.230 nan 0.000 0.433 237 A N -0.065 122.754 122.820 -0.001 0.000 1.877 237 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 237 A C 2.341 179.881 177.584 -0.073 0.000 1.186 237 A CA 1.767 53.770 52.037 -0.056 0.000 0.620 237 A CB -0.809 18.175 19.000 -0.026 0.000 0.822 237 A HN 0.185 nan 8.150 nan 0.000 0.443 238 V N 0.216 120.125 119.914 -0.009 0.000 2.343 238 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 238 V C 2.572 178.678 176.094 0.021 0.000 1.051 238 V CA 1.987 64.302 62.300 0.026 0.000 1.036 238 V CB -0.788 31.097 31.823 0.104 0.000 0.654 238 V HN 0.562 nan 8.190 nan 0.000 0.451 239 L N -0.308 120.924 121.223 0.015 0.000 2.056 239 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 239 L C 2.595 179.456 176.870 -0.016 0.000 1.078 239 L CA 1.974 56.820 54.840 0.010 0.000 0.749 239 L CB -0.631 41.435 42.059 0.011 0.000 0.901 239 L HN 0.316 nan 8.230 nan 0.000 0.433 240 K N 0.761 121.134 120.400 -0.044 0.000 2.026 240 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 240 K C 2.144 178.685 176.600 -0.099 0.000 1.048 240 K CA 1.333 57.576 56.287 -0.073 0.000 0.929 240 K CB -0.098 32.337 32.500 -0.109 0.000 0.713 240 K HN 0.205 nan 8.250 nan 0.000 0.439 241 L N 0.912 122.053 121.223 -0.136 0.000 2.131 241 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 241 L C 2.304 179.151 176.870 -0.038 0.000 1.092 241 L CA 1.167 55.934 54.840 -0.123 0.000 0.759 241 L CB -0.543 41.431 42.059 -0.141 0.000 0.903 241 L HN 0.356 nan 8.230 nan 0.000 0.435 242 N N 0.449 119.146 118.700 -0.006 0.000 2.171 242 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 242 N C 1.709 177.227 175.510 0.012 0.000 1.021 242 N CA 1.216 54.281 53.050 0.026 0.000 0.854 242 N CB 0.081 38.594 38.487 0.044 0.000 0.994 242 N HN 0.236 nan 8.380 nan 0.000 0.426 243 E N -0.764 119.436 120.200 -0.000 0.000 2.338 243 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 243 E C 0.979 177.579 176.600 -0.001 0.000 1.007 243 E CA 0.548 56.948 56.400 -0.000 0.000 0.849 243 E CB 0.121 29.819 29.700 -0.004 0.000 0.774 243 E HN 0.412 nan 8.360 nan 0.000 0.506 244 Q N -0.973 118.823 119.800 -0.008 0.000 2.319 244 Q HA 0.085 4.425 4.340 -0.000 0.000 0.202 244 Q C 1.155 177.160 176.000 0.008 0.000 0.896 244 Q CA 0.636 56.437 55.803 -0.003 0.000 0.942 244 Q CB 1.393 30.123 28.738 -0.014 0.000 1.083 244 Q HN 0.405 nan 8.270 nan 0.000 0.510 245 G N 1.208 110.016 108.800 0.013 0.000 2.179 245 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.260 245 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.260 245 G C 0.807 175.728 174.900 0.035 0.000 0.977 245 G CA 0.622 45.737 45.100 0.026 0.000 0.641 245 G HN 0.409 nan 8.290 nan 0.000 0.533 246 L N 0.771 122.007 121.223 0.021 0.000 2.012 246 L HA 0.088 4.427 4.340 -0.000 0.000 0.210 246 L C 2.811 179.708 176.870 0.045 0.000 1.073 246 L CA 2.708 57.561 54.840 0.021 0.000 0.748 246 L CB -0.440 41.611 42.059 -0.013 0.000 0.891 246 L HN 0.426 nan 8.230 nan 0.000 0.431 247 L N -0.688 120.574 121.223 0.064 0.000 2.079 247 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 247 L C 2.253 179.234 176.870 0.184 0.000 1.081 247 L CA 1.481 56.407 54.840 0.144 0.000 0.752 247 L CB -1.033 41.136 42.059 0.182 0.000 0.896 247 L HN 0.351 nan 8.230 nan 0.000 0.433 248 D N 0.119 120.592 120.400 0.121 0.000 2.117 248 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 248 D C 2.184 178.563 176.300 0.131 0.000 0.982 248 D CA 1.018 55.085 54.000 0.111 0.000 0.828 248 D CB -0.025 40.818 40.800 0.071 0.000 0.967 248 D HN 0.279 nan 8.370 nan 0.000 0.464 249 K N 0.439 120.905 120.400 0.110 0.000 2.026 249 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 249 K C 2.351 179.044 176.600 0.155 0.000 1.048 249 K CA 0.603 56.953 56.287 0.105 0.000 0.929 249 K CB -0.146 32.395 32.500 0.069 0.000 0.713 249 K HN 0.120 nan 8.250 nan 0.000 0.439 250 L N 0.858 122.193 121.223 0.187 0.000 2.046 250 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 250 L C 2.603 179.822 176.870 0.581 0.000 1.077 250 L CA 1.305 56.329 54.840 0.306 0.000 0.747 250 L CB -0.368 41.723 42.059 0.054 0.000 0.896 250 L HN 0.205 nan 8.230 nan 0.000 0.432 251 K N 0.141 120.841 120.400 0.500 0.000 2.057 251 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 251 K C 1.924 178.753 176.600 0.381 0.000 1.050 251 K CA 1.322 57.819 56.287 0.351 0.000 0.935 251 K CB 0.068 32.517 32.500 -0.086 0.000 0.715 251 K HN 0.282 nan 8.250 nan 0.000 0.439 252 N N 1.334 120.215 118.700 0.302 0.000 2.120 252 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 252 N C 1.610 177.263 175.510 0.237 0.000 1.024 252 N CA 1.136 54.377 53.050 0.318 0.000 0.852 252 N CB -0.173 38.453 38.487 0.231 0.000 1.003 252 N HN 0.304 nan 8.380 nan 0.000 0.424 253 K N -0.078 120.414 120.400 0.154 0.000 2.032 253 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 253 K C 1.413 177.887 176.600 -0.209 0.000 1.048 253 K CA 1.318 57.551 56.287 -0.091 0.000 0.927 253 K CB -0.133 32.227 32.500 -0.234 0.000 0.712 253 K HN 0.192 nan 8.250 nan 0.000 0.441 254 W N -1.126 120.333 121.300 0.266 0.000 2.942 254 W HA 0.115 4.775 4.660 -0.000 0.000 0.263 254 W C 1.829 178.369 176.519 0.034 0.000 1.296 254 W CA -0.695 56.737 57.345 0.145 0.000 1.504 254 W CB 0.128 29.656 29.460 0.114 0.000 1.096 254 W HN 0.170 nan 8.180 nan 0.000 0.639 255 W N -1.943 119.362 121.300 0.008 0.000 2.678 255 W HA -0.025 4.634 4.660 -0.000 0.000 0.282 255 W C 1.384 177.627 176.519 -0.460 0.000 1.137 255 W CA 0.870 58.032 57.345 -0.307 0.000 1.515 255 W CB -0.644 28.333 29.460 -0.805 0.000 1.101 255 W HN -0.119 nan 8.180 nan 0.000 0.564 256 Y N 0.025 120.534 120.300 0.349 0.000 2.559 256 Y HA 0.040 4.590 4.550 -0.000 0.000 0.279 256 Y C 1.810 177.773 175.900 0.105 0.000 1.117 256 Y CA 0.202 58.416 58.100 0.190 0.000 1.263 256 Y CB -1.045 37.513 38.460 0.163 0.000 1.230 256 Y HN -0.226 nan 8.280 nan 0.000 0.528 257 D N 0.728 121.244 120.400 0.194 0.000 2.221 257 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 257 D C 0.958 177.281 176.300 0.037 0.000 0.982 257 D CA 1.465 55.516 54.000 0.084 0.000 0.857 257 D CB -0.108 40.699 40.800 0.010 0.000 0.934 257 D HN 0.290 nan 8.370 nan 0.000 0.475 258 K N -0.010 120.410 120.400 0.033 0.000 2.514 258 K HA 0.271 4.590 4.320 -0.000 0.000 0.207 258 K C 0.671 177.289 176.600 0.031 0.000 1.035 258 K CA -0.312 55.983 56.287 0.014 0.000 1.113 258 K CB 1.342 33.837 32.500 -0.007 0.000 0.846 258 K HN -0.031 nan 8.250 nan 0.000 0.491 259 G N 1.195 110.034 108.800 0.064 0.000 2.491 259 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.238 259 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.238 259 G C 0.052 174.968 174.900 0.027 0.000 1.277 259 G CA -0.195 44.938 45.100 0.056 0.000 0.851 259 G HN 0.289 nan 8.290 nan 0.000 0.573 260 E N -0.012 120.187 120.200 -0.001 0.000 2.526 260 E HA 0.135 4.485 4.350 -0.000 0.000 0.208 260 E C 0.233 176.836 176.600 0.005 0.000 0.997 260 E CA -0.315 56.083 56.400 -0.003 0.000 0.961 260 E CB 0.538 30.225 29.700 -0.022 0.000 1.030 260 E HN 0.416 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.610 118.600 0.016 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.341 56.329 0.021 0.000 1.963 261 c CB 0.000 42.522 42.510 0.021 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568