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 3h6v_1_B 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 VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYXKGEcG 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 0.000 176.616 176.600 0.027 0.000 0.988 4 K CA 0.000 56.298 56.287 0.018 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 T N 1.790 116.359 114.554 0.024 0.000 2.814 5 T HA 0.268 4.618 4.350 0.000 0.000 0.297 5 T C -0.233 174.472 174.700 0.008 0.000 0.956 5 T CA -0.349 61.775 62.100 0.039 0.000 1.123 5 T CB 0.765 69.650 68.868 0.029 0.000 0.902 5 T HN 0.211 nan 8.240 nan 0.000 0.528 6 V N 4.977 124.896 119.914 0.008 0.000 2.488 6 V HA 0.121 4.241 4.120 0.000 0.000 0.277 6 V C 0.421 176.514 176.094 -0.002 0.000 1.046 6 V CA -0.507 61.731 62.300 -0.104 0.000 0.986 6 V CB 1.065 32.642 31.823 -0.411 0.000 0.989 6 V HN 0.666 nan 8.190 nan 0.000 0.475 7 V N 6.775 126.668 119.914 -0.034 0.000 2.389 7 V HA 0.216 4.336 4.120 0.000 0.000 0.264 7 V C 0.142 176.228 176.094 -0.012 0.000 1.049 7 V CA -0.306 61.993 62.300 -0.002 0.000 0.932 7 V CB 1.290 33.103 31.823 -0.016 0.000 1.011 7 V HN 0.610 nan 8.190 nan 0.000 0.475 8 V N 4.411 124.346 119.914 0.034 0.000 2.383 8 V HA 0.330 4.450 4.120 0.000 0.000 0.275 8 V C 0.521 176.600 176.094 -0.024 0.000 1.036 8 V CA -0.174 62.130 62.300 0.007 0.000 0.889 8 V CB 1.650 33.509 31.823 0.060 0.000 0.985 8 V HN 0.892 nan 8.190 nan 0.000 0.459 9 T N 3.902 118.423 114.554 -0.054 0.000 2.837 9 T HA 0.587 4.937 4.350 0.000 0.000 0.285 9 T C -0.190 174.450 174.700 -0.100 0.000 0.984 9 T CA 0.080 62.136 62.100 -0.074 0.000 1.049 9 T CB 1.254 70.079 68.868 -0.071 0.000 0.947 9 T HN 0.919 nan 8.240 nan 0.000 0.472 10 T N 3.594 118.065 114.554 -0.138 0.000 2.681 10 T HA 0.719 5.070 4.350 0.000 0.000 0.296 10 T C -1.675 172.897 174.700 -0.214 0.000 1.157 10 T CA -0.673 61.326 62.100 -0.170 0.000 1.025 10 T CB 1.157 69.919 68.868 -0.177 0.000 1.441 10 T HN 0.676 nan 8.240 nan 0.000 0.504 11 I N 1.274 121.702 120.570 -0.237 0.000 2.802 11 I HA 0.506 4.676 4.170 0.000 0.000 0.298 11 I C -1.205 174.797 176.117 -0.191 0.000 1.176 11 I CA -1.229 59.918 61.300 -0.255 0.000 1.025 11 I CB 1.791 39.540 38.000 -0.420 0.000 1.243 11 I HN 0.567 nan 8.210 nan 0.000 0.424 12 L N 5.974 127.107 121.223 -0.150 0.000 2.515 12 L HA 0.261 4.601 4.340 0.000 0.000 0.281 12 L C -0.628 176.218 176.870 -0.041 0.000 1.131 12 L CA 0.428 55.212 54.840 -0.092 0.000 0.905 12 L CB -0.123 41.900 42.059 -0.061 0.000 1.246 12 L HN 0.474 nan 8.230 nan 0.000 0.463 13 E N 2.136 122.329 120.200 -0.012 0.000 2.294 13 E HA 0.270 4.620 4.350 0.000 0.000 0.272 13 E C -1.104 175.516 176.600 0.034 0.000 0.896 13 E CA -0.367 56.075 56.400 0.069 0.000 0.802 13 E CB 1.490 31.281 29.700 0.151 0.000 1.267 13 E HN 0.341 nan 8.360 nan 0.000 0.406 14 S N 5.707 121.365 115.700 -0.069 0.000 2.549 14 S HA 0.262 4.732 4.470 0.000 0.000 0.279 14 S C -1.849 172.305 174.600 -0.743 0.000 1.321 14 S CA -0.791 57.200 58.200 -0.347 0.000 1.054 14 S CB 0.947 64.017 63.200 -0.215 0.000 0.899 14 S HN 0.518 nan 8.310 nan 0.000 0.497 15 P HA 0.192 nan 4.420 nan 0.000 0.259 15 P C -0.056 176.718 177.300 -0.876 0.000 1.530 15 P CA -0.050 62.385 63.100 -1.108 0.000 1.022 15 P CB 0.008 30.885 31.700 -1.371 0.000 1.514 16 Y N 0.186 120.238 120.300 -0.413 0.000 2.133 16 Y HA -0.012 4.538 4.550 0.000 0.000 0.287 16 Y C 1.445 177.172 175.900 -0.289 0.000 1.134 16 Y CA 1.092 59.056 58.100 -0.227 0.000 1.133 16 Y CB -0.304 38.102 38.460 -0.090 0.000 0.987 16 Y HN -0.245 nan 8.280 nan 0.000 0.502 17 V N 1.283 121.132 119.914 -0.109 0.000 2.612 17 V HA 0.361 4.482 4.120 0.000 0.000 0.301 17 V C -0.672 175.350 176.094 -0.121 0.000 1.059 17 V CA -0.861 61.350 62.300 -0.147 0.000 0.886 17 V CB 1.666 33.395 31.823 -0.156 0.000 1.007 17 V HN 0.096 nan 8.190 nan 0.000 0.426 18 M N 4.683 124.229 119.600 -0.090 0.000 2.550 18 M HA 0.645 5.125 4.480 0.000 0.000 0.292 18 M C -0.983 175.343 176.300 0.043 0.000 1.221 18 M CA -0.810 54.469 55.300 -0.035 0.000 0.873 18 M CB 2.460 35.023 32.600 -0.062 0.000 1.727 18 M HN 0.321 nan 8.290 nan 0.000 0.459 19 M N 2.047 121.643 119.600 -0.006 0.000 2.188 19 M HA 0.297 4.777 4.480 0.000 0.000 0.354 19 M C -0.179 176.110 176.300 -0.019 0.000 1.342 19 M CA 0.225 55.456 55.300 -0.116 0.000 1.117 19 M CB -0.177 32.143 32.600 -0.467 0.000 1.670 19 M HN 0.533 nan 8.290 nan 0.000 0.466 20 K N 1.664 122.078 120.400 0.024 0.000 2.276 20 K HA 0.113 4.433 4.320 0.000 0.000 0.259 20 K C 0.038 176.727 176.600 0.149 0.000 1.001 20 K CA -0.296 56.044 56.287 0.089 0.000 0.927 20 K CB 0.542 33.085 32.500 0.072 0.000 0.969 20 K HN 0.331 nan 8.250 nan 0.000 0.490 21 K N 1.617 122.086 120.400 0.116 0.000 2.448 21 K HA -0.076 4.244 4.320 0.000 0.000 0.278 21 K C -0.044 176.598 176.600 0.070 0.000 1.009 21 K CA 0.640 56.989 56.287 0.102 0.000 0.995 21 K CB 0.078 32.619 32.500 0.069 0.000 0.917 21 K HN 0.602 nan 8.250 nan 0.000 0.481 22 N N 0.877 119.590 118.700 0.022 0.000 2.782 22 N HA -0.237 4.503 4.740 0.000 0.000 0.251 22 N C 0.124 175.579 175.510 -0.093 0.000 1.101 22 N CA 1.384 54.400 53.050 -0.058 0.000 0.764 22 N CB -1.590 36.883 38.487 -0.024 0.000 1.122 22 N HN 0.888 nan 8.380 nan 0.000 0.561 23 H N -1.119 117.928 119.070 -0.038 0.000 2.457 23 H HA 0.031 4.588 4.556 0.000 0.000 0.297 23 H C 1.337 176.621 175.328 -0.074 0.000 1.092 23 H CA 1.581 57.583 56.048 -0.076 0.000 1.309 23 H CB -0.079 29.624 29.762 -0.099 0.000 1.382 23 H HN 0.435 nan 8.280 nan 0.000 0.535 24 E N 0.642 120.470 120.200 -0.620 0.000 2.267 24 E HA -0.159 4.191 4.350 0.000 0.000 0.197 24 E C 1.672 178.181 176.600 -0.152 0.000 0.998 24 E CA 1.530 57.720 56.400 -0.349 0.000 0.830 24 E CB -0.131 29.359 29.700 -0.350 0.000 0.751 24 E HN 0.872 nan 8.360 nan 0.000 0.491 25 M N -1.264 118.261 119.600 -0.124 0.000 2.333 25 M HA 0.258 4.738 4.480 0.000 0.000 0.257 25 M C 0.389 176.656 176.300 -0.054 0.000 1.078 25 M CA 0.156 55.412 55.300 -0.073 0.000 1.005 25 M CB 0.467 33.030 32.600 -0.062 0.000 1.444 25 M HN -0.193 nan 8.290 nan 0.000 0.496 26 L N 0.992 122.182 121.223 -0.055 0.000 2.448 26 L HA 0.613 4.953 4.340 0.000 0.000 0.258 26 L C 0.151 176.988 176.870 -0.055 0.000 1.104 26 L CA -0.667 54.144 54.840 -0.049 0.000 0.800 26 L CB 0.993 43.023 42.059 -0.048 0.000 1.241 26 L HN 0.219 nan 8.230 nan 0.000 0.472 27 E N -0.295 119.869 120.200 -0.061 0.000 2.390 27 E HA 0.445 4.796 4.350 0.000 0.000 0.277 27 E C -0.198 176.365 176.600 -0.062 0.000 0.939 27 E CA 0.264 56.630 56.400 -0.056 0.000 0.769 27 E CB 2.111 31.790 29.700 -0.035 0.000 1.251 27 E HN 0.683 nan 8.360 nan 0.000 0.450 28 G N 3.719 112.493 108.800 -0.044 0.000 2.566 28 G HA2 -0.367 3.594 3.960 0.000 0.000 0.280 28 G HA3 -0.367 3.594 3.960 0.000 0.000 0.280 28 G C 0.689 175.584 174.900 -0.008 0.000 1.225 28 G CA 0.446 45.536 45.100 -0.017 0.000 0.966 28 G HN 0.623 nan 8.290 nan 0.000 0.560 29 N N 1.463 120.175 118.700 0.019 0.000 2.364 29 N HA -0.033 4.708 4.740 0.000 0.000 0.183 29 N C 1.900 177.441 175.510 0.052 0.000 1.022 29 N CA 1.486 54.596 53.050 0.100 0.000 0.883 29 N CB -0.217 38.276 38.487 0.009 0.000 0.965 29 N HN 0.594 nan 8.380 nan 0.000 0.438 30 E N 0.704 120.887 120.200 -0.028 0.000 2.409 30 E HA -0.076 4.274 4.350 0.000 0.000 0.198 30 E C 1.578 178.116 176.600 -0.103 0.000 1.024 30 E CA 0.309 56.688 56.400 -0.035 0.000 0.861 30 E CB -0.130 29.551 29.700 -0.033 0.000 0.788 30 E HN 0.446 nan 8.360 nan 0.000 0.521 31 R N -0.278 120.054 120.500 -0.281 0.000 2.189 31 R HA -0.034 4.306 4.340 0.000 0.000 0.218 31 R C 0.215 176.196 176.300 -0.533 0.000 1.074 31 R CA 0.684 56.496 56.100 -0.480 0.000 0.991 31 R CB 0.052 29.853 30.300 -0.832 0.000 0.883 31 R HN 0.144 nan 8.270 nan 0.000 0.457 32 Y N 0.271 120.577 120.300 0.009 0.000 2.528 32 Y HA 0.335 4.885 4.550 0.000 0.000 0.335 32 Y C 0.119 176.014 175.900 -0.008 0.000 1.093 32 Y CA -1.510 56.578 58.100 -0.020 0.000 1.134 32 Y CB 1.231 39.671 38.460 -0.035 0.000 1.253 32 Y HN -0.019 nan 8.280 nan 0.000 0.478 33 E N 0.014 120.281 120.200 0.112 0.000 2.413 33 E HA 0.810 5.160 4.350 0.000 0.000 0.277 33 E C -0.752 175.650 176.600 -0.331 0.000 0.958 33 E CA -1.157 55.253 56.400 0.017 0.000 0.779 33 E CB 2.581 32.380 29.700 0.164 0.000 1.278 33 E HN 0.952 nan 8.360 nan 0.000 0.456 34 G N 0.158 108.448 108.800 -0.849 0.000 2.361 34 G HA2 -0.125 3.835 3.960 0.000 0.000 0.331 34 G HA3 -0.125 3.835 3.960 0.000 0.000 0.331 34 G C -0.612 173.461 174.900 -1.379 0.000 1.324 34 G CA -0.310 43.799 45.100 -1.651 0.000 0.984 34 G HN 0.620 nan 8.290 nan 0.000 0.586 35 Y N -0.062 119.395 120.300 -1.405 0.000 2.128 35 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 35 Y C 2.954 178.768 175.900 -0.143 0.000 1.154 35 Y CA 3.091 60.896 58.100 -0.492 0.000 1.149 35 Y CB -0.398 38.050 38.460 -0.020 0.000 0.976 35 Y HN 0.549 nan 8.280 nan 0.000 0.505 36 C N -0.963 118.423 119.300 0.143 0.000 2.456 36 C HA -0.033 4.427 4.460 0.000 0.000 0.279 36 C C 2.732 177.672 174.990 -0.083 0.000 1.427 36 C CA 0.689 59.743 59.018 0.060 0.000 1.778 36 C CB -1.172 26.639 27.740 0.117 0.000 1.842 36 C HN 0.498 nan 8.230 nan 0.000 0.531 37 V N 1.127 120.977 119.914 -0.107 0.000 2.323 37 V HA -0.156 3.965 4.120 0.000 0.000 0.244 37 V C 2.097 178.182 176.094 -0.016 0.000 1.041 37 V CA 2.102 64.381 62.300 -0.034 0.000 1.025 37 V CB -0.588 31.230 31.823 -0.009 0.000 0.656 37 V HN 0.422 nan 8.190 nan 0.000 0.451 38 D N -0.020 120.359 120.400 -0.036 0.000 2.117 38 D HA -0.131 4.509 4.640 0.000 0.000 0.198 38 D C 1.941 178.179 176.300 -0.103 0.000 0.982 38 D CA 0.977 54.975 54.000 -0.002 0.000 0.828 38 D CB -0.308 40.544 40.800 0.087 0.000 0.967 38 D HN 0.302 nan 8.370 nan 0.000 0.464 39 L N 1.080 122.169 121.223 -0.222 0.000 2.017 39 L HA -0.094 4.246 4.340 0.000 0.000 0.208 39 L C 2.121 178.861 176.870 -0.218 0.000 1.073 39 L CA 1.796 56.474 54.840 -0.269 0.000 0.745 39 L CB -0.923 40.906 42.059 -0.383 0.000 0.894 39 L HN -0.015 nan 8.230 nan 0.000 0.432 40 A N -0.501 122.189 122.820 -0.216 0.000 1.908 40 A HA -0.160 4.160 4.320 0.000 0.000 0.218 40 A C 2.464 179.792 177.584 -0.425 0.000 1.181 40 A CA 2.069 53.910 52.037 -0.327 0.000 0.627 40 A CB -1.234 17.575 19.000 -0.318 0.000 0.818 40 A HN 0.594 nan 8.150 nan 0.000 0.445 41 A N -0.607 122.100 122.820 -0.188 0.000 1.902 41 A HA -0.164 4.156 4.320 0.000 0.000 0.217 41 A C 1.992 179.514 177.584 -0.104 0.000 1.181 41 A CA 1.714 53.722 52.037 -0.048 0.000 0.623 41 A CB -0.436 18.614 19.000 0.084 0.000 0.818 41 A HN 0.489 nan 8.150 nan 0.000 0.443 42 E N -0.132 120.017 120.200 -0.086 0.000 2.051 42 E HA -0.144 4.207 4.350 0.000 0.000 0.192 42 E C 2.094 178.694 176.600 0.001 0.000 0.991 42 E CA 0.966 57.358 56.400 -0.012 0.000 0.799 42 E CB -0.342 29.359 29.700 0.003 0.000 0.748 42 E HN 0.547 nan 8.360 nan 0.000 0.449 43 I N 1.183 121.682 120.570 -0.118 0.000 2.142 43 I HA -0.223 3.947 4.170 0.000 0.000 0.240 43 I C 2.511 178.422 176.117 -0.343 0.000 1.078 43 I CA 1.126 62.344 61.300 -0.137 0.000 1.343 43 I CB -1.546 36.380 38.000 -0.124 0.000 1.046 43 I HN -0.049 nan 8.210 nan 0.000 0.405 44 A N 0.674 123.121 122.820 -0.621 0.000 1.917 44 A HA -0.279 4.041 4.320 0.000 0.000 0.219 44 A C 2.478 179.675 177.584 -0.645 0.000 1.182 44 A CA 2.145 53.495 52.037 -1.145 0.000 0.633 44 A CB -0.646 17.889 19.000 -0.776 0.000 0.819 44 A HN 0.408 nan 8.150 nan 0.000 0.448 45 K N -1.358 118.843 120.400 -0.332 0.000 2.002 45 K HA -0.199 4.121 4.320 0.000 0.000 0.209 45 K C 2.013 178.444 176.600 -0.283 0.000 1.048 45 K CA 1.509 57.641 56.287 -0.258 0.000 0.930 45 K CB -0.352 32.007 32.500 -0.235 0.000 0.714 45 K HN 0.654 nan 8.250 nan 0.000 0.438 46 H N -0.636 118.335 119.070 -0.164 0.000 2.421 46 H HA -0.089 4.467 4.556 0.000 0.000 0.298 46 H C 1.936 177.205 175.328 -0.099 0.000 1.087 46 H CA 1.394 57.378 56.048 -0.107 0.000 1.330 46 H CB 0.052 29.764 29.762 -0.083 0.000 1.388 46 H HN 0.333 nan 8.280 nan 0.000 0.526 47 C N -0.288 118.969 119.300 -0.073 0.000 2.791 47 C HA 0.288 4.748 4.460 0.000 0.000 0.270 47 C C 1.528 176.518 174.990 -0.001 0.000 1.257 47 C CA 0.394 59.412 59.018 -0.001 0.000 1.699 47 C CB -0.477 27.334 27.740 0.117 0.000 1.904 47 C HN 0.753 nan 8.230 nan 0.000 0.603 48 G N 2.096 110.818 108.800 -0.129 0.000 2.333 48 G HA2 -0.228 3.732 3.960 0.000 0.000 0.296 48 G HA3 -0.228 3.732 3.960 0.000 0.000 0.296 48 G C -0.387 174.550 174.900 0.062 0.000 1.059 48 G CA 0.643 45.711 45.100 -0.054 0.000 1.050 48 G HN 0.781 nan 8.290 nan 0.000 0.508 49 F N -2.083 117.897 119.950 0.050 0.000 2.613 49 F HA 0.932 5.460 4.527 0.000 0.000 0.314 49 F C -0.359 175.522 175.800 0.135 0.000 1.075 49 F CA -2.979 55.062 58.000 0.069 0.000 0.945 49 F CB 1.180 40.212 39.000 0.054 0.000 1.310 49 F HN -0.013 nan 8.300 nan 0.000 0.467 50 K N 1.390 122.075 120.400 0.474 0.000 2.118 50 K HA 0.566 4.886 4.320 0.000 0.000 0.267 50 K C -1.378 175.526 176.600 0.507 0.000 0.991 50 K CA -0.360 56.140 56.287 0.355 0.000 0.916 50 K CB 1.004 33.593 32.500 0.149 0.000 1.041 50 K HN 0.739 nan 8.250 nan 0.000 0.455 51 Y N -1.543 118.886 120.300 0.215 0.000 2.625 51 Y HA 0.593 5.143 4.550 0.000 0.000 0.338 51 Y C -1.282 174.677 175.900 0.098 0.000 1.123 51 Y CA -1.378 56.826 58.100 0.174 0.000 1.046 51 Y CB 1.412 40.042 38.460 0.284 0.000 1.299 51 Y HN 0.384 nan 8.280 nan 0.000 0.464 52 K N 2.994 123.484 120.400 0.149 0.000 2.545 52 K HA 0.560 4.880 4.320 0.000 0.000 0.252 52 K C -1.864 174.821 176.600 0.143 0.000 0.948 52 K CA -0.568 55.755 56.287 0.059 0.000 0.827 52 K CB 1.175 33.695 32.500 0.034 0.000 1.128 52 K HN 0.896 nan 8.250 nan 0.000 0.429 53 L N 3.765 125.082 121.223 0.158 0.000 2.367 53 L HA 0.318 4.658 4.340 0.000 0.000 0.275 53 L C 0.154 177.048 176.870 0.041 0.000 1.129 53 L CA -0.148 54.757 54.840 0.109 0.000 0.839 53 L CB 1.174 43.295 42.059 0.103 0.000 1.133 53 L HN 0.773 nan 8.230 nan 0.000 0.453 54 T N 0.689 115.220 114.554 -0.038 0.000 2.921 54 T HA 0.543 4.893 4.350 0.000 0.000 0.297 54 T C -0.428 174.201 174.700 -0.119 0.000 1.013 54 T CA -0.873 61.202 62.100 -0.041 0.000 0.990 54 T CB 1.567 70.430 68.868 -0.009 0.000 1.023 54 T HN 0.140 nan 8.240 nan 0.000 0.447 55 I N 3.173 123.669 120.570 -0.124 0.000 2.441 55 I HA 0.194 4.364 4.170 0.000 0.000 0.287 55 I C 1.171 177.234 176.117 -0.091 0.000 1.049 55 I CA -0.990 60.222 61.300 -0.147 0.000 1.381 55 I CB 1.071 39.000 38.000 -0.119 0.000 1.409 55 I HN 0.672 nan 8.210 nan 0.000 0.523 56 V N 7.681 127.530 119.914 -0.107 0.000 2.584 56 V HA 0.033 4.153 4.120 0.000 0.000 0.303 56 V C 1.667 177.731 176.094 -0.050 0.000 1.035 56 V CA 0.925 63.179 62.300 -0.078 0.000 1.172 56 V CB 0.875 32.635 31.823 -0.105 0.000 0.896 56 V HN 1.047 nan 8.190 nan 0.000 0.486 57 G N 5.272 114.056 108.800 -0.025 0.000 2.574 57 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 57 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 57 G C 0.847 175.742 174.900 -0.009 0.000 1.173 57 G CA 1.131 46.224 45.100 -0.011 0.000 0.772 57 G HN 1.052 nan 8.290 nan 0.000 0.585 58 D N -0.711 119.686 120.400 -0.005 0.000 2.328 58 D HA 0.268 4.908 4.640 0.000 0.000 0.221 58 D C 1.644 177.941 176.300 -0.005 0.000 1.072 58 D CA 0.487 54.489 54.000 0.003 0.000 0.850 58 D CB -0.662 40.149 40.800 0.018 0.000 0.922 58 D HN 0.590 nan 8.370 nan 0.000 0.516 59 G N 0.260 109.040 108.800 -0.033 0.000 2.225 59 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 59 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 59 G C 0.033 174.898 174.900 -0.057 0.000 1.024 59 G CA 0.558 45.624 45.100 -0.055 0.000 0.784 59 G HN 0.495 nan 8.290 nan 0.000 0.507 60 K N -1.910 118.460 120.400 -0.050 0.000 2.281 60 K HA 0.611 4.931 4.320 0.000 0.000 0.242 60 K C 0.631 177.192 176.600 -0.065 0.000 0.971 60 K CA -1.104 55.187 56.287 0.007 0.000 0.834 60 K CB 1.153 33.700 32.500 0.078 0.000 1.181 60 K HN -0.010 nan 8.250 nan 0.000 0.435 61 Y N 0.364 120.696 120.300 0.052 0.000 2.176 61 Y HA 0.102 4.652 4.550 0.000 0.000 0.291 61 Y C 1.096 177.052 175.900 0.093 0.000 1.122 61 Y CA 1.102 59.232 58.100 0.050 0.000 1.128 61 Y CB 0.539 39.026 38.460 0.045 0.000 1.005 61 Y HN 0.761 nan 8.280 nan 0.000 0.509 62 G N -0.761 108.220 108.800 0.301 0.000 2.026 62 G HA2 0.492 4.453 3.960 0.000 0.000 0.208 62 G HA3 0.492 4.453 3.960 0.000 0.000 0.208 62 G C -1.777 173.360 174.900 0.395 0.000 1.640 62 G CA -0.405 44.897 45.100 0.337 0.000 0.946 62 G HN 0.411 nan 8.290 nan 0.000 0.709 63 A N 2.284 125.289 122.820 0.310 0.000 2.539 63 A HA 0.941 5.261 4.320 0.000 0.000 0.296 63 A C -0.334 177.055 177.584 -0.323 0.000 1.073 63 A CA -0.843 51.218 52.037 0.040 0.000 0.700 63 A CB 1.874 20.875 19.000 0.002 0.000 1.296 63 A HN 1.095 nan 8.150 nan 0.000 0.405 64 R N 1.564 121.574 120.500 -0.816 0.000 2.255 64 R HA 0.256 4.596 4.340 0.000 0.000 0.326 64 R C -0.969 175.051 176.300 -0.466 0.000 0.986 64 R CA -0.489 54.999 56.100 -1.019 0.000 0.847 64 R CB 0.759 30.101 30.300 -1.597 0.000 1.111 64 R HN 0.829 nan 8.270 nan 0.000 0.452 65 D N 3.730 123.949 120.400 -0.302 0.000 2.434 65 D HA -0.023 4.618 4.640 0.000 0.000 0.252 65 D C 0.795 177.003 176.300 -0.155 0.000 1.185 65 D CA 0.301 54.200 54.000 -0.167 0.000 0.886 65 D CB 1.423 42.163 40.800 -0.102 0.000 1.148 65 D HN 0.727 nan 8.370 nan 0.000 0.483 66 A N 4.734 127.484 122.820 -0.117 0.000 1.978 66 A HA -0.204 4.116 4.320 0.000 0.000 0.220 66 A C 1.669 179.217 177.584 -0.061 0.000 1.170 66 A CA 1.348 53.333 52.037 -0.087 0.000 0.636 66 A CB 0.030 18.996 19.000 -0.056 0.000 0.810 66 A HN 0.647 nan 8.150 nan 0.000 0.448 67 D N -0.860 119.510 120.400 -0.051 0.000 2.154 67 D HA -0.079 4.562 4.640 0.000 0.000 0.211 67 D C 2.310 178.591 176.300 -0.031 0.000 0.977 67 D CA 2.193 56.173 54.000 -0.033 0.000 0.869 67 D CB -0.733 40.052 40.800 -0.025 0.000 1.022 67 D HN 0.579 nan 8.370 nan 0.000 0.461 68 T N -1.164 113.368 114.554 -0.036 0.000 3.023 68 T HA -0.005 4.345 4.350 0.000 0.000 0.266 68 T C 0.943 175.629 174.700 -0.023 0.000 1.093 68 T CA 0.439 62.524 62.100 -0.024 0.000 1.129 68 T CB 0.054 68.909 68.868 -0.023 0.000 0.899 68 T HN 0.123 nan 8.240 nan 0.000 0.491 69 K N 0.517 120.879 120.400 -0.062 0.000 3.230 69 K HA -0.117 4.203 4.320 0.000 0.000 0.285 69 K C -0.483 176.083 176.600 -0.056 0.000 1.196 69 K CA 0.375 56.608 56.287 -0.090 0.000 0.838 69 K CB -2.157 30.324 32.500 -0.031 0.000 1.262 69 K HN 0.548 nan 8.250 nan 0.000 0.492 70 I N 0.479 121.028 120.570 -0.035 0.000 2.385 70 I HA 0.215 4.386 4.170 0.000 0.000 0.294 70 I C 0.488 176.647 176.117 0.070 0.000 0.988 70 I CA -0.621 60.745 61.300 0.110 0.000 1.265 70 I CB 0.593 38.630 38.000 0.062 0.000 1.388 70 I HN 0.005 nan 8.210 nan 0.000 0.480 71 W N 5.696 127.152 121.300 0.260 0.000 2.365 71 W HA 0.246 4.906 4.660 0.000 0.000 0.316 71 W C 0.303 176.943 176.519 0.202 0.000 1.164 71 W CA -0.110 57.343 57.345 0.181 0.000 1.204 71 W CB 0.793 30.308 29.460 0.092 0.000 1.213 71 W HN 0.503 nan 8.180 nan 0.000 0.539 72 N N 1.361 120.271 118.700 0.350 0.000 2.813 72 N HA 0.799 5.539 4.740 0.000 0.000 0.320 72 N C 0.522 176.166 175.510 0.223 0.000 1.315 72 N CA -0.018 53.171 53.050 0.231 0.000 0.871 72 N CB 0.018 38.582 38.487 0.128 0.000 1.241 72 N HN 0.695 nan 8.380 nan 0.000 0.602 73 G N -0.728 108.152 108.800 0.134 0.000 2.641 73 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 73 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 73 G C 0.618 175.553 174.900 0.059 0.000 1.315 73 G CA 0.507 45.657 45.100 0.084 0.000 0.907 73 G HN 0.674 nan 8.290 nan 0.000 0.572 74 M N -0.554 119.048 119.600 0.004 0.000 2.213 74 M HA -0.093 4.387 4.480 0.000 0.000 0.263 74 M C 2.758 179.039 176.300 -0.033 0.000 1.062 74 M CA 1.914 57.195 55.300 -0.031 0.000 1.105 74 M CB -0.512 32.045 32.600 -0.072 0.000 1.385 74 M HN 0.372 nan 8.290 nan 0.000 0.417 75 V N 0.275 120.187 119.914 -0.004 0.000 2.343 75 V HA -0.198 3.923 4.120 0.000 0.000 0.247 75 V C 2.593 178.610 176.094 -0.129 0.000 1.051 75 V CA 2.205 64.429 62.300 -0.127 0.000 1.036 75 V CB -1.649 30.093 31.823 -0.134 0.000 0.654 75 V HN 0.623 nan 8.190 nan 0.000 0.451 76 G N -0.415 108.438 108.800 0.089 0.000 2.418 76 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 76 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 76 G C 1.438 176.436 174.900 0.163 0.000 1.158 76 G CA 0.811 46.040 45.100 0.215 0.000 0.771 76 G HN 0.589 nan 8.290 nan 0.000 0.545 77 E N 0.057 120.309 120.200 0.086 0.000 2.204 77 E HA -0.016 4.335 4.350 0.000 0.000 0.194 77 E C 2.521 179.107 176.600 -0.022 0.000 0.989 77 E CA 0.365 56.799 56.400 0.057 0.000 0.824 77 E CB -0.117 29.592 29.700 0.015 0.000 0.756 77 E HN 0.424 nan 8.360 nan 0.000 0.477 78 L N 0.356 121.516 121.223 -0.105 0.000 2.068 78 L HA -0.114 4.226 4.340 0.000 0.000 0.204 78 L C 2.487 179.225 176.870 -0.220 0.000 1.076 78 L CA 0.556 55.297 54.840 -0.166 0.000 0.753 78 L CB -0.364 41.559 42.059 -0.226 0.000 0.910 78 L HN 0.000 nan 8.230 nan 0.000 0.439 79 V N -0.990 118.720 119.914 -0.339 0.000 2.490 79 V HA -0.286 3.834 4.120 0.000 0.000 0.250 79 V C 1.693 177.468 176.094 -0.533 0.000 1.061 79 V CA 1.711 63.699 62.300 -0.519 0.000 1.064 79 V CB -0.624 30.728 31.823 -0.785 0.000 0.670 79 V HN 0.378 nan 8.190 nan 0.000 0.461 80 Y N 0.003 120.278 120.300 -0.040 0.000 2.468 80 Y HA 0.478 5.028 4.550 0.000 0.000 0.268 80 Y C 1.800 177.683 175.900 -0.028 0.000 1.177 80 Y CA 0.034 58.123 58.100 -0.018 0.000 1.265 80 Y CB -0.059 38.404 38.460 0.006 0.000 1.103 80 Y HN 0.282 nan 8.280 nan 0.000 0.522 81 G N 0.194 109.009 108.800 0.026 0.000 2.147 81 G HA2 -0.294 3.667 3.960 0.000 0.000 0.244 81 G HA3 -0.294 3.667 3.960 0.000 0.000 0.244 81 G C 1.289 176.197 174.900 0.014 0.000 1.005 81 G CA 0.431 45.533 45.100 0.004 0.000 0.713 81 G HN 0.228 nan 8.290 nan 0.000 0.515 82 K N -0.345 120.073 120.400 0.029 0.000 2.305 82 K HA 0.498 4.819 4.320 0.000 0.000 0.199 82 K C 1.198 177.794 176.600 -0.008 0.000 1.047 82 K CA 1.271 57.570 56.287 0.020 0.000 0.976 82 K CB 0.306 32.830 32.500 0.040 0.000 0.765 82 K HN 1.163 nan 8.250 nan 0.000 0.474 83 A N 0.714 123.516 122.820 -0.029 0.000 2.539 83 A HA 0.423 4.744 4.320 0.000 0.000 0.296 83 A C -0.435 177.103 177.584 -0.076 0.000 1.073 83 A CA -0.663 51.344 52.037 -0.049 0.000 0.700 83 A CB 1.218 20.187 19.000 -0.052 0.000 1.296 83 A HN -0.061 nan 8.150 nan 0.000 0.405 84 D N 0.108 120.454 120.400 -0.089 0.000 2.327 84 D HA 0.194 4.834 4.640 0.000 0.000 0.205 84 D C 0.183 176.400 176.300 -0.140 0.000 0.989 84 D CA 1.209 55.136 54.000 -0.121 0.000 0.873 84 D CB 0.712 41.425 40.800 -0.146 0.000 0.955 84 D HN 0.496 nan 8.370 nan 0.000 0.515 85 I N -0.592 119.904 120.570 -0.124 0.000 2.882 85 I HA 0.417 4.587 4.170 0.000 0.000 0.298 85 I C -2.120 173.942 176.117 -0.092 0.000 1.462 85 I CA -0.806 60.422 61.300 -0.119 0.000 1.000 85 I CB 2.087 40.011 38.000 -0.126 0.000 1.340 85 I HN -0.202 nan 8.210 nan 0.000 0.462 86 A N 7.465 130.235 122.820 -0.085 0.000 2.319 86 A HA 0.801 5.121 4.320 0.000 0.000 0.310 86 A C -1.156 176.414 177.584 -0.023 0.000 1.152 86 A CA -0.405 51.595 52.037 -0.062 0.000 0.783 86 A CB 0.794 19.751 19.000 -0.070 0.000 1.184 86 A HN 0.541 nan 8.150 nan 0.000 0.474 87 I N 2.591 123.138 120.570 -0.038 0.000 2.464 87 I HA 0.606 4.776 4.170 0.000 0.000 0.277 87 I C 0.231 176.326 176.117 -0.037 0.000 1.040 87 I CA 0.084 61.360 61.300 -0.040 0.000 1.153 87 I CB 1.159 39.102 38.000 -0.094 0.000 1.274 87 I HN 0.825 nan 8.210 nan 0.000 0.469 88 A N 7.535 130.370 122.820 0.025 0.000 2.511 88 A HA 0.688 5.008 4.320 0.000 0.000 0.293 88 A C -2.799 174.732 177.584 -0.089 0.000 1.098 88 A CA -0.835 51.176 52.037 -0.043 0.000 0.643 88 A CB 1.139 20.068 19.000 -0.117 0.000 1.302 88 A HN 0.330 nan 8.150 nan 0.000 0.446 89 P HA 0.289 nan 4.420 nan 0.000 0.230 89 P C -0.851 175.987 177.300 -0.771 0.000 1.791 89 P CA 0.205 62.530 63.100 -1.293 0.000 1.020 89 P CB -0.411 30.207 31.700 -1.803 0.000 1.977 90 L N 2.197 123.289 121.223 -0.218 0.000 2.257 90 L HA 0.321 4.661 4.340 0.000 0.000 0.290 90 L C 0.118 177.093 176.870 0.175 0.000 1.044 90 L CA 0.097 55.003 54.840 0.111 0.000 0.810 90 L CB 0.791 42.997 42.059 0.246 0.000 1.193 90 L HN -0.031 nan 8.230 nan 0.000 0.425 91 T N 6.216 120.859 114.554 0.148 0.000 2.901 91 T HA 0.315 4.665 4.350 0.000 0.000 0.301 91 T C 0.509 175.099 174.700 -0.185 0.000 1.012 91 T CA 0.060 62.195 62.100 0.059 0.000 1.135 91 T CB 0.137 69.008 68.868 0.006 0.000 0.936 91 T HN 0.402 nan 8.240 nan 0.000 0.539 92 I N 4.226 124.534 120.570 -0.437 0.000 2.396 92 I HA 0.249 4.419 4.170 0.000 0.000 0.289 92 I C 1.061 176.934 176.117 -0.408 0.000 1.056 92 I CA -0.125 60.669 61.300 -0.843 0.000 1.365 92 I CB 0.345 37.873 38.000 -0.786 0.000 1.407 92 I HN 0.732 nan 8.210 nan 0.000 0.509 93 T N 2.751 117.141 114.554 -0.272 0.000 2.883 93 T HA 0.326 4.676 4.350 0.000 0.000 0.296 93 T C 0.468 175.160 174.700 -0.013 0.000 1.117 93 T CA -0.870 61.177 62.100 -0.088 0.000 1.006 93 T CB 1.820 70.689 68.868 0.003 0.000 1.191 93 T HN 0.358 nan 8.240 nan 0.000 0.508 94 L N 2.441 123.667 121.223 0.005 0.000 1.989 94 L HA -0.023 4.317 4.340 0.000 0.000 0.211 94 L C 2.744 179.664 176.870 0.085 0.000 1.071 94 L CA 2.639 57.499 54.840 0.033 0.000 0.749 94 L CB -0.979 41.091 42.059 0.018 0.000 0.890 94 L HN 0.792 nan 8.230 nan 0.000 0.431 95 V N -2.269 117.717 119.914 0.120 0.000 2.392 95 V HA -0.258 3.862 4.120 0.000 0.000 0.249 95 V C 2.561 178.799 176.094 0.241 0.000 1.059 95 V CA 2.041 64.467 62.300 0.210 0.000 1.051 95 V CB -1.108 30.876 31.823 0.268 0.000 0.658 95 V HN 0.485 nan 8.190 nan 0.000 0.455 96 R N 0.331 120.952 120.500 0.201 0.000 2.093 96 R HA -0.052 4.288 4.340 0.000 0.000 0.224 96 R C 2.402 178.774 176.300 0.120 0.000 1.101 96 R CA 1.341 57.491 56.100 0.084 0.000 0.979 96 R CB -0.359 30.099 30.300 0.262 0.000 0.877 96 R HN 0.605 nan 8.270 nan 0.000 0.441 97 E N 1.498 121.841 120.200 0.237 0.000 2.265 97 E HA -0.187 4.163 4.350 0.000 0.000 0.196 97 E C 1.115 177.757 176.600 0.070 0.000 0.996 97 E CA 1.359 57.892 56.400 0.222 0.000 0.832 97 E CB 0.096 29.893 29.700 0.162 0.000 0.756 97 E HN 0.347 nan 8.360 nan 0.000 0.491 98 E N -0.820 119.408 120.200 0.046 0.000 2.358 98 E HA -0.064 4.286 4.350 0.000 0.000 0.195 98 E C 1.711 178.289 176.600 -0.037 0.000 1.010 98 E CA 1.011 57.423 56.400 0.020 0.000 0.856 98 E CB 0.406 30.140 29.700 0.057 0.000 0.795 98 E HN 0.380 nan 8.360 nan 0.000 0.504 99 V N -1.495 118.345 119.914 -0.123 0.000 3.570 99 V HA 0.271 4.391 4.120 0.000 0.000 0.257 99 V C 0.794 176.705 176.094 -0.306 0.000 1.272 99 V CA -0.254 61.901 62.300 -0.240 0.000 1.079 99 V CB -0.269 31.293 31.823 -0.434 0.000 0.829 99 V HN 0.125 nan 8.190 nan 0.000 0.454 100 I N -2.693 117.690 120.570 -0.311 0.000 3.174 100 I HA 0.737 4.908 4.170 0.000 0.000 0.313 100 I C -1.571 174.357 176.117 -0.315 0.000 1.155 100 I CA -0.850 60.230 61.300 -0.367 0.000 0.977 100 I CB 2.187 39.862 38.000 -0.541 0.000 1.248 100 I HN -0.183 nan 8.210 nan 0.000 0.453 101 D N 1.696 121.903 120.400 -0.321 0.000 2.193 101 D HA 0.587 5.228 4.640 0.000 0.000 0.249 101 D C -1.335 174.786 176.300 -0.298 0.000 1.034 101 D CA 0.330 54.212 54.000 -0.195 0.000 0.902 101 D CB 1.828 42.558 40.800 -0.117 0.000 1.182 101 D HN 0.301 nan 8.370 nan 0.000 0.436 102 F N 0.325 120.259 119.950 -0.027 0.000 2.565 102 F HA 0.250 4.777 4.527 0.000 0.000 0.313 102 F C 0.868 176.676 175.800 0.014 0.000 1.091 102 F CA -0.827 57.172 58.000 -0.003 0.000 0.915 102 F CB 1.617 40.613 39.000 -0.007 0.000 1.208 102 F HN 0.153 nan 8.300 nan 0.000 0.453 103 S N 1.602 117.463 115.700 0.269 0.000 2.655 103 S HA 0.525 4.995 4.470 0.000 0.000 0.265 103 S C -0.186 174.506 174.600 0.154 0.000 1.240 103 S CA -0.870 57.434 58.200 0.175 0.000 0.986 103 S CB 0.840 64.145 63.200 0.175 0.000 0.985 103 S HN 0.445 nan 8.310 nan 0.000 0.562 104 K N 1.997 122.459 120.400 0.103 0.000 2.319 104 K HA 0.311 4.631 4.320 0.000 0.000 0.265 104 K C -2.295 174.348 176.600 0.072 0.000 1.000 104 K CA -1.562 54.760 56.287 0.058 0.000 0.943 104 K CB -0.083 32.441 32.500 0.040 0.000 0.950 104 K HN 0.507 nan 8.250 nan 0.000 0.485 105 P HA -0.055 nan 4.420 nan 0.000 0.266 105 P C -0.225 177.074 177.300 -0.002 0.000 1.195 105 P CA 0.214 63.259 63.100 -0.093 0.000 0.768 105 P CB 0.271 31.852 31.700 -0.197 0.000 0.838 106 F N 0.922 120.917 119.950 0.076 0.000 2.721 106 F HA 0.521 5.048 4.527 0.000 0.000 0.301 106 F C 0.510 176.377 175.800 0.111 0.000 1.096 106 F CA -0.502 57.566 58.000 0.114 0.000 1.308 106 F CB 0.235 39.345 39.000 0.183 0.000 1.086 106 F HN 0.130 nan 8.300 nan 0.000 0.587 107 M N 1.396 120.782 119.600 -0.357 0.000 2.414 107 M HA 0.443 4.923 4.480 0.000 0.000 0.287 107 M C -1.319 174.704 176.300 -0.462 0.000 1.181 107 M CA -0.576 54.556 55.300 -0.280 0.000 0.933 107 M CB 2.047 34.536 32.600 -0.185 0.000 1.732 107 M HN 0.108 nan 8.290 nan 0.000 0.486 108 S N 5.059 120.543 115.700 -0.360 0.000 2.651 108 S HA 0.949 5.419 4.470 0.000 0.000 0.291 108 S C -0.808 173.535 174.600 -0.428 0.000 1.141 108 S CA -0.667 57.304 58.200 -0.382 0.000 1.027 108 S CB 1.876 64.930 63.200 -0.243 0.000 1.043 108 S HN 0.903 nan 8.310 nan 0.000 0.530 109 L N -2.175 118.792 121.223 -0.427 0.000 2.999 109 L HA 0.981 5.321 4.340 0.000 0.000 0.274 109 L C -0.619 176.071 176.870 -0.300 0.000 1.044 109 L CA -0.469 54.155 54.840 -0.360 0.000 0.943 109 L CB 0.867 42.643 42.059 -0.471 0.000 1.522 109 L HN 1.112 nan 8.230 nan 0.000 0.400 110 G N 0.363 109.018 108.800 -0.241 0.000 2.742 110 G HA2 0.598 4.558 3.960 0.000 0.000 0.296 110 G HA3 0.598 4.558 3.960 0.000 0.000 0.296 110 G C -1.105 173.648 174.900 -0.245 0.000 1.436 110 G CA -0.785 44.163 45.100 -0.254 0.000 0.928 110 G HN 0.693 nan 8.290 nan 0.000 0.520 111 I N 1.847 122.207 120.570 -0.350 0.000 2.683 111 I HA 0.245 4.416 4.170 0.000 0.000 0.286 111 I C 1.000 176.985 176.117 -0.221 0.000 1.175 111 I CA 0.568 61.670 61.300 -0.331 0.000 1.429 111 I CB 0.825 38.476 38.000 -0.581 0.000 1.371 111 I HN 0.598 nan 8.210 nan 0.000 0.569 112 S N 6.395 122.017 115.700 -0.130 0.000 2.732 112 S HA 0.731 5.201 4.470 0.000 0.000 0.293 112 S C -0.732 173.841 174.600 -0.044 0.000 1.159 112 S CA -0.988 57.171 58.200 -0.068 0.000 0.847 112 S CB 1.863 65.044 63.200 -0.033 0.000 1.169 112 S HN 0.403 nan 8.310 nan 0.000 0.501 113 I N 1.340 121.900 120.570 -0.017 0.000 2.404 113 I HA 0.424 4.594 4.170 0.000 0.000 0.293 113 I C -0.469 175.661 176.117 0.022 0.000 0.992 113 I CA -0.522 60.771 61.300 -0.012 0.000 1.149 113 I CB 1.793 39.781 38.000 -0.020 0.000 1.315 113 I HN 0.630 nan 8.210 nan 0.000 0.446 114 M N 8.428 128.058 119.600 0.050 0.000 2.227 114 M HA 0.648 5.128 4.480 0.000 0.000 0.335 114 M C -1.197 175.157 176.300 0.090 0.000 1.053 114 M CA -0.505 54.855 55.300 0.100 0.000 0.973 114 M CB 1.488 34.200 32.600 0.187 0.000 1.623 114 M HN 0.628 nan 8.290 nan 0.000 0.434 115 I N 0.655 121.270 120.570 0.075 0.000 3.042 115 I HA 0.600 4.770 4.170 0.000 0.000 0.310 115 I C -1.191 174.969 176.117 0.071 0.000 1.117 115 I CA -1.178 60.160 61.300 0.063 0.000 1.003 115 I CB 2.040 40.062 38.000 0.036 0.000 1.228 115 I HN 0.673 nan 8.210 nan 0.000 0.443 116 K N 2.662 123.105 120.400 0.071 0.000 2.249 116 K HA 0.272 4.592 4.320 0.000 0.000 0.280 116 K C -0.393 176.236 176.600 0.048 0.000 1.033 116 K CA -0.449 55.876 56.287 0.064 0.000 0.946 116 K CB 0.781 33.321 32.500 0.067 0.000 1.005 116 K HN 0.549 nan 8.250 nan 0.000 0.469 117 K N 2.027 122.452 120.400 0.042 0.000 2.504 117 K HA -0.101 4.219 4.320 0.000 0.000 0.278 117 K C 0.788 177.405 176.600 0.029 0.000 1.025 117 K CA 1.276 57.584 56.287 0.034 0.000 1.093 117 K CB 0.188 32.706 32.500 0.030 0.000 0.873 117 K HN 0.989 nan 8.250 nan 0.000 0.483 118 G N 2.280 111.095 108.800 0.025 0.000 2.232 118 G HA2 -0.249 3.711 3.960 0.000 0.000 0.226 118 G HA3 -0.249 3.711 3.960 0.000 0.000 0.226 118 G C 0.265 175.178 174.900 0.021 0.000 0.996 118 G CA -0.043 45.070 45.100 0.021 0.000 0.626 118 G HN 0.586 nan 8.290 nan 0.000 0.509 119 T N 4.269 118.838 114.554 0.025 0.000 2.908 119 T HA 0.406 4.757 4.350 0.000 0.000 0.301 119 T C -1.470 173.238 174.700 0.014 0.000 1.019 119 T CA 0.618 62.732 62.100 0.023 0.000 1.152 119 T CB 1.368 70.252 68.868 0.028 0.000 0.966 119 T HN 0.276 nan 8.240 nan 0.000 0.540 120 P HA 0.282 nan 4.420 nan 0.000 0.226 120 P C -0.897 176.401 177.300 -0.003 0.000 1.783 120 P CA -0.039 63.064 63.100 0.004 0.000 0.980 120 P CB -0.247 31.456 31.700 0.004 0.000 1.967 121 I N 1.007 121.574 120.570 -0.005 0.000 2.607 121 I HA 0.243 4.413 4.170 0.000 0.000 0.290 121 I C 0.832 176.942 176.117 -0.013 0.000 1.129 121 I CA -0.577 60.713 61.300 -0.018 0.000 1.042 121 I CB 2.516 40.497 38.000 -0.031 0.000 1.242 121 I HN 0.056 nan 8.210 nan 0.000 0.421 122 E N 2.397 122.589 120.200 -0.014 0.000 2.572 122 E HA 0.148 4.499 4.350 0.000 0.000 0.220 122 E C -0.121 176.475 176.600 -0.005 0.000 0.945 122 E CA 0.078 56.474 56.400 -0.007 0.000 1.070 122 E CB 1.133 30.831 29.700 -0.003 0.000 1.090 122 E HN 0.735 nan 8.360 nan 0.000 0.506 123 S N -1.711 113.981 115.700 -0.013 0.000 2.643 123 S HA 0.570 5.040 4.470 0.000 0.000 0.270 123 S C 0.639 175.232 174.600 -0.011 0.000 1.166 123 S CA -0.353 57.847 58.200 0.000 0.000 0.815 123 S CB 1.069 64.275 63.200 0.010 0.000 1.139 123 S HN -0.042 nan 8.310 nan 0.000 0.472 124 A N 0.518 123.364 122.820 0.044 0.000 1.930 124 A HA -0.002 4.318 4.320 0.000 0.000 0.217 124 A C 1.931 179.525 177.584 0.016 0.000 1.175 124 A CA 1.855 53.934 52.037 0.069 0.000 0.627 124 A CB -1.166 18.023 19.000 0.316 0.000 0.815 124 A HN 0.952 nan 8.150 nan 0.000 0.443 125 E N -0.042 120.169 120.200 0.018 0.000 2.077 125 E HA -0.239 4.111 4.350 0.000 0.000 0.193 125 E C 1.251 177.831 176.600 -0.033 0.000 0.989 125 E CA 1.380 57.772 56.400 -0.012 0.000 0.800 125 E CB -0.120 29.568 29.700 -0.020 0.000 0.746 125 E HN 0.543 nan 8.360 nan 0.000 0.452 126 D N 0.605 120.980 120.400 -0.040 0.000 2.104 126 D HA -0.190 4.451 4.640 0.000 0.000 0.194 126 D C 2.145 178.398 176.300 -0.079 0.000 0.994 126 D CA 0.937 54.908 54.000 -0.048 0.000 0.830 126 D CB -0.296 40.479 40.800 -0.042 0.000 0.959 126 D HN 0.282 nan 8.370 nan 0.000 0.452 127 L N 1.108 122.241 121.223 -0.150 0.000 2.042 127 L HA -0.190 4.150 4.340 0.000 0.000 0.210 127 L C 2.614 179.376 176.870 -0.179 0.000 1.076 127 L CA 1.481 56.151 54.840 -0.284 0.000 0.749 127 L CB -0.571 41.075 42.059 -0.688 0.000 0.893 127 L HN 0.092 nan 8.230 nan 0.000 0.432 128 S N -0.542 115.092 115.700 -0.109 0.000 2.423 128 S HA -0.173 4.297 4.470 0.000 0.000 0.231 128 S C 1.674 176.280 174.600 0.010 0.000 1.014 128 S CA 0.820 59.032 58.200 0.020 0.000 0.965 128 S CB -0.227 63.006 63.200 0.054 0.000 0.785 128 S HN 0.339 nan 8.310 nan 0.000 0.495 129 K N 1.228 121.618 120.400 -0.016 0.000 2.469 129 K HA 0.213 4.533 4.320 0.000 0.000 0.201 129 K C 0.197 176.783 176.600 -0.024 0.000 1.028 129 K CA -0.129 56.148 56.287 -0.016 0.000 1.170 129 K CB 0.336 32.827 32.500 -0.016 0.000 0.874 129 K HN 0.708 nan 8.250 nan 0.000 0.507 130 Q N -2.094 117.686 119.800 -0.033 0.000 2.615 130 Q HA 0.358 4.698 4.340 0.000 0.000 0.298 130 Q C 0.149 176.103 176.000 -0.076 0.000 1.023 130 Q CA -0.892 54.887 55.803 -0.040 0.000 0.768 130 Q CB 1.203 29.926 28.738 -0.026 0.000 1.500 130 Q HN -0.033 nan 8.270 nan 0.000 0.441 131 T N -4.121 110.388 114.554 -0.075 0.000 3.130 131 T HA 0.186 4.536 4.350 0.000 0.000 0.288 131 T C 0.249 174.912 174.700 -0.062 0.000 0.936 131 T CA 0.389 62.415 62.100 -0.123 0.000 0.897 131 T CB -0.065 68.738 68.868 -0.109 0.000 1.178 131 T HN 0.623 nan 8.240 nan 0.000 0.543 132 E N 2.013 122.198 120.200 -0.025 0.000 2.072 132 E HA 0.164 4.514 4.350 0.000 0.000 0.190 132 E C 0.367 176.982 176.600 0.025 0.000 0.982 132 E CA 0.619 57.020 56.400 0.002 0.000 0.803 132 E CB -0.350 29.354 29.700 0.006 0.000 0.755 132 E HN 0.561 nan 8.360 nan 0.000 0.453 133 I N 1.679 122.269 120.570 0.034 0.000 2.315 133 I HA 0.307 4.477 4.170 0.000 0.000 0.291 133 I C -0.088 176.099 176.117 0.115 0.000 1.006 133 I CA -0.974 60.373 61.300 0.077 0.000 1.265 133 I CB 1.252 39.291 38.000 0.066 0.000 1.387 133 I HN 0.068 nan 8.210 nan 0.000 0.475 134 A N 7.072 129.984 122.820 0.153 0.000 2.322 134 A HA 0.706 5.026 4.320 0.000 0.000 0.269 134 A C -0.920 176.737 177.584 0.121 0.000 1.094 134 A CA -0.101 52.041 52.037 0.175 0.000 0.807 134 A CB 0.435 19.605 19.000 0.284 0.000 1.047 134 A HN 0.716 nan 8.150 nan 0.000 0.487 135 Y N -1.598 118.733 120.300 0.050 0.000 2.519 135 Y HA 0.752 5.302 4.550 0.000 0.000 0.336 135 Y C 0.022 175.878 175.900 -0.073 0.000 1.089 135 Y CA -0.478 57.478 58.100 -0.239 0.000 1.025 135 Y CB 0.824 39.180 38.460 -0.174 0.000 1.318 135 Y HN 1.040 nan 8.280 nan 0.000 0.452 136 G N 0.249 109.087 108.800 0.064 0.000 2.782 136 G HA2 0.678 4.639 3.960 0.000 0.000 0.304 136 G HA3 0.678 4.639 3.960 0.000 0.000 0.304 136 G C -1.202 173.869 174.900 0.285 0.000 1.315 136 G CA -0.420 44.726 45.100 0.077 0.000 0.791 136 G HN 1.208 nan 8.290 nan 0.000 0.519 137 T N -2.758 112.073 114.554 0.462 0.000 2.778 137 T HA 0.664 5.014 4.350 0.000 0.000 0.293 137 T C -0.915 174.173 174.700 0.648 0.000 1.144 137 T CA -0.593 61.788 62.100 0.470 0.000 1.010 137 T CB 1.456 70.576 68.868 0.421 0.000 1.325 137 T HN 0.957 nan 8.240 nan 0.000 0.515 138 L N 1.252 122.748 121.223 0.455 0.000 2.417 138 L HA 0.473 4.813 4.340 0.000 0.000 0.268 138 L C -0.193 176.836 176.870 0.265 0.000 1.158 138 L CA -0.017 55.058 54.840 0.392 0.000 0.819 138 L CB 0.344 42.584 42.059 0.301 0.000 1.112 138 L HN 0.645 nan 8.230 nan 0.000 0.458 139 D N 1.957 122.480 120.400 0.206 0.000 2.313 139 D HA 0.185 4.826 4.640 0.000 0.000 0.247 139 D C 0.331 176.689 176.300 0.097 0.000 1.094 139 D CA 0.442 54.490 54.000 0.079 0.000 0.925 139 D CB 1.376 42.215 40.800 0.065 0.000 1.188 139 D HN 0.740 nan 8.370 nan 0.000 0.430 140 S N -0.573 115.157 115.700 0.049 0.000 3.587 140 S HA -0.124 4.346 4.470 0.000 0.000 0.337 140 S C 0.418 175.099 174.600 0.134 0.000 1.119 140 S CA 0.688 58.940 58.200 0.087 0.000 0.976 140 S CB -1.365 61.904 63.200 0.116 0.000 0.922 140 S HN 0.763 nan 8.310 nan 0.000 0.503 141 G N 0.601 109.452 108.800 0.085 0.000 2.816 141 G HA2 0.645 4.605 3.960 0.000 0.000 0.288 141 G HA3 0.645 4.605 3.960 0.000 0.000 0.288 141 G C 0.612 175.522 174.900 0.018 0.000 1.334 141 G CA 0.001 45.124 45.100 0.039 0.000 0.978 141 G HN 0.651 nan 8.290 nan 0.000 0.493 142 S N -1.197 114.489 115.700 -0.024 0.000 2.428 142 S HA -0.090 4.381 4.470 0.000 0.000 0.230 142 S C 2.003 176.599 174.600 -0.007 0.000 1.014 142 S CA 1.881 60.073 58.200 -0.013 0.000 0.957 142 S CB -0.356 62.820 63.200 -0.040 0.000 0.784 142 S HN 0.448 nan 8.310 nan 0.000 0.499 143 T N 2.324 116.871 114.554 -0.012 0.000 2.737 143 T HA -0.029 4.321 4.350 0.000 0.000 0.265 143 T C 1.748 176.583 174.700 0.225 0.000 1.038 143 T CA 1.557 63.686 62.100 0.048 0.000 1.144 143 T CB -0.284 68.608 68.868 0.039 0.000 0.866 143 T HN 0.537 nan 8.240 nan 0.000 0.434 144 K N 0.789 121.300 120.400 0.185 0.000 2.026 144 K HA -0.182 4.138 4.320 0.000 0.000 0.208 144 K C 2.351 178.941 176.600 -0.017 0.000 1.048 144 K CA 1.611 58.012 56.287 0.191 0.000 0.929 144 K CB -0.087 32.457 32.500 0.073 0.000 0.713 144 K HN 0.138 nan 8.250 nan 0.000 0.439 145 E N 0.273 120.441 120.200 -0.053 0.000 2.118 145 E HA -0.210 4.140 4.350 0.000 0.000 0.195 145 E C 1.647 178.141 176.600 -0.176 0.000 0.992 145 E CA 1.276 57.590 56.400 -0.144 0.000 0.804 145 E CB -0.404 29.258 29.700 -0.064 0.000 0.741 145 E HN 0.388 nan 8.360 nan 0.000 0.458 146 F N -0.315 119.486 119.950 -0.247 0.000 2.095 146 F HA -0.182 4.346 4.527 0.001 0.000 0.298 146 F C 1.629 177.159 175.800 -0.450 0.000 1.104 146 F CA 1.628 59.404 58.000 -0.373 0.000 1.232 146 F CB -0.394 38.304 39.000 -0.504 0.000 0.987 146 F HN 0.062 nan 8.300 nan 0.000 0.475 147 F N 0.314 120.122 119.950 -0.237 0.000 2.293 147 F HA 0.028 4.555 4.527 0.000 0.000 0.297 147 F C 2.658 178.026 175.800 -0.721 0.000 1.089 147 F CA 1.379 59.210 58.000 -0.281 0.000 1.377 147 F CB -0.778 38.329 39.000 0.178 0.000 1.051 147 F HN -0.125 nan 8.300 nan 0.000 0.511 148 R N 0.335 120.182 120.500 -1.089 0.000 2.092 148 R HA -0.095 4.245 4.340 0.000 0.000 0.231 148 R C 1.995 177.885 176.300 -0.683 0.000 1.119 148 R CA 1.144 56.282 56.100 -1.603 0.000 0.970 148 R CB 0.031 29.601 30.300 -1.216 0.000 0.864 148 R HN 0.043 nan 8.270 nan 0.000 0.440 149 R N 0.205 120.419 120.500 -0.478 0.000 2.254 149 R HA 0.114 4.454 4.340 0.000 0.000 0.195 149 R C 0.738 176.874 176.300 -0.274 0.000 0.957 149 R CA 0.133 56.051 56.100 -0.303 0.000 1.024 149 R CB -0.144 30.009 30.300 -0.247 0.000 0.952 149 R HN 0.039 nan 8.270 nan 0.000 0.484 150 S N 1.177 116.653 115.700 -0.373 0.000 2.549 150 S HA 0.031 4.501 4.470 0.000 0.000 0.286 150 S C 0.828 175.369 174.600 -0.099 0.000 1.314 150 S CA 0.173 58.194 58.200 -0.299 0.000 1.062 150 S CB 0.653 63.618 63.200 -0.392 0.000 0.865 150 S HN 0.148 nan 8.310 nan 0.000 0.498 151 K N 3.168 123.529 120.400 -0.065 0.000 2.358 151 K HA 0.247 4.567 4.320 0.000 0.000 0.200 151 K C -0.316 176.278 176.600 -0.010 0.000 1.030 151 K CA -0.232 56.043 56.287 -0.020 0.000 1.097 151 K CB 0.292 32.777 32.500 -0.025 0.000 0.862 151 K HN 0.526 nan 8.250 nan 0.000 0.534 152 I N 1.778 122.345 120.570 -0.004 0.000 2.452 152 I HA 0.022 4.192 4.170 0.000 0.000 0.287 152 I C 1.737 177.804 176.117 -0.084 0.000 1.079 152 I CA 0.124 61.387 61.300 -0.062 0.000 1.387 152 I CB 0.229 38.170 38.000 -0.098 0.000 1.404 152 I HN 0.103 nan 8.210 nan 0.000 0.522 153 A N 7.288 130.056 122.820 -0.088 0.000 1.883 153 A HA -0.225 4.095 4.320 0.000 0.000 0.222 153 A C 2.251 179.808 177.584 -0.045 0.000 1.339 153 A CA 2.739 54.745 52.037 -0.052 0.000 0.692 153 A CB -1.014 17.949 19.000 -0.061 0.000 0.845 153 A HN 0.585 nan 8.150 nan 0.000 0.467 154 V N -1.070 118.746 119.914 -0.163 0.000 2.282 154 V HA -0.287 3.833 4.120 0.000 0.000 0.249 154 V C 2.408 178.561 176.094 0.099 0.000 1.057 154 V CA 2.430 64.659 62.300 -0.117 0.000 1.032 154 V CB -1.106 30.547 31.823 -0.283 0.000 0.645 154 V HN 0.558 nan 8.190 nan 0.000 0.447 155 F N 0.211 120.286 119.950 0.208 0.000 2.234 155 F HA -0.093 4.435 4.527 0.000 0.000 0.299 155 F C 2.360 178.380 175.800 0.367 0.000 1.087 155 F CA 1.083 59.300 58.000 0.361 0.000 1.340 155 F CB -1.021 38.051 39.000 0.121 0.000 1.031 155 F HN 0.250 nan 8.300 nan 0.000 0.500 156 D N 0.788 121.400 120.400 0.354 0.000 2.117 156 D HA -0.200 4.440 4.640 0.000 0.000 0.197 156 D C 2.217 178.714 176.300 0.329 0.000 0.987 156 D CA 1.162 55.345 54.000 0.304 0.000 0.829 156 D CB -0.037 40.863 40.800 0.167 0.000 0.961 156 D HN 0.284 nan 8.370 nan 0.000 0.460 157 K N -0.243 120.311 120.400 0.257 0.000 2.026 157 K HA -0.111 4.209 4.320 0.000 0.000 0.208 157 K C 2.490 179.274 176.600 0.307 0.000 1.048 157 K CA 0.940 57.361 56.287 0.223 0.000 0.929 157 K CB -0.050 32.542 32.500 0.152 0.000 0.713 157 K HN 0.107 nan 8.250 nan 0.000 0.439 158 M N -0.235 119.604 119.600 0.398 0.000 2.108 158 M HA -0.218 4.262 4.480 0.000 0.000 0.261 158 M C 2.073 178.640 176.300 0.446 0.000 1.066 158 M CA 1.700 57.295 55.300 0.491 0.000 1.107 158 M CB -0.446 32.437 32.600 0.472 0.000 1.356 158 M HN 0.438 nan 8.290 nan 0.000 0.406 159 W N 1.000 122.466 121.300 0.277 0.000 2.355 159 W HA -0.194 4.466 4.660 0.000 0.000 0.309 159 W C 1.783 178.387 176.519 0.141 0.000 1.206 159 W CA 1.756 59.228 57.345 0.213 0.000 1.284 159 W CB -0.423 29.197 29.460 0.265 0.000 1.145 159 W HN 0.144 nan 8.180 nan 0.000 0.502 160 T N 0.641 115.234 114.554 0.066 0.000 2.685 160 T HA -0.342 4.009 4.350 0.000 0.000 0.268 160 T C 1.304 175.914 174.700 -0.149 0.000 1.034 160 T CA 2.266 64.314 62.100 -0.088 0.000 1.149 160 T CB -0.895 68.014 68.868 0.068 0.000 0.860 160 T HN 0.419 nan 8.240 nan 0.000 0.449 161 Y N 1.435 121.654 120.300 -0.135 0.000 2.130 161 Y HA -0.007 4.543 4.550 0.000 0.000 0.287 161 Y C 2.314 178.029 175.900 -0.308 0.000 1.124 161 Y CA 1.136 59.125 58.100 -0.186 0.000 1.118 161 Y CB -0.616 37.755 38.460 -0.148 0.000 0.994 161 Y HN 0.089 nan 8.280 nan 0.000 0.497 162 M N 1.076 120.132 119.600 -0.906 0.000 2.106 162 M HA -0.255 4.226 4.480 0.000 0.000 0.259 162 M C 2.318 178.148 176.300 -0.784 0.000 1.068 162 M CA 2.438 57.120 55.300 -1.029 0.000 1.100 162 M CB -0.541 31.760 32.600 -0.498 0.000 1.351 162 M HN 0.398 nan 8.290 nan 0.000 0.404 163 R N -0.692 119.352 120.500 -0.759 0.000 2.193 163 R HA -0.033 4.307 4.340 0.000 0.000 0.229 163 R C 1.172 177.262 176.300 -0.350 0.000 1.110 163 R CA 1.615 57.359 56.100 -0.594 0.000 0.988 163 R CB -0.470 29.207 30.300 -1.037 0.000 0.871 163 R HN 0.177 nan 8.270 nan 0.000 0.458 164 S N 0.034 115.498 115.700 -0.393 0.000 2.559 164 S HA 0.338 4.809 4.470 0.000 0.000 0.226 164 S C 0.322 174.762 174.600 -0.266 0.000 1.000 164 S CA -0.135 57.910 58.200 -0.258 0.000 0.948 164 S CB 1.050 64.136 63.200 -0.191 0.000 0.870 164 S HN 0.506 nan 8.310 nan 0.000 0.497 165 A N 2.143 124.703 122.820 -0.434 0.000 2.462 165 A HA 0.458 4.778 4.320 0.000 0.000 0.243 165 A C 0.163 177.611 177.584 -0.228 0.000 1.076 165 A CA 0.268 52.072 52.037 -0.388 0.000 0.773 165 A CB 0.275 18.859 19.000 -0.693 0.000 1.010 165 A HN 0.158 nan 8.150 nan 0.000 0.493 166 E N 1.838 121.958 120.200 -0.133 0.000 2.246 166 E HA 0.470 4.820 4.350 0.000 0.000 0.266 166 E C -2.321 174.244 176.600 -0.059 0.000 0.880 166 E CA -1.326 55.021 56.400 -0.087 0.000 0.762 166 E CB 1.221 30.884 29.700 -0.061 0.000 1.180 166 E HN 0.617 nan 8.360 nan 0.000 0.416 167 P HA 0.084 nan 4.420 nan 0.000 0.271 167 P C -0.246 176.994 177.300 -0.099 0.000 1.244 167 P CA -0.393 62.668 63.100 -0.065 0.000 0.793 167 P CB 0.482 32.147 31.700 -0.058 0.000 0.984 168 S N -0.246 115.405 115.700 -0.081 0.000 2.552 168 S HA 0.051 4.522 4.470 0.000 0.000 0.289 168 S C 0.971 175.475 174.600 -0.160 0.000 1.304 168 S CA -0.360 57.780 58.200 -0.100 0.000 1.063 168 S CB -0.082 63.133 63.200 0.026 0.000 0.848 168 S HN 0.317 nan 8.310 nan 0.000 0.499 169 V N 3.170 122.876 119.914 -0.346 0.000 3.647 169 V HA 0.437 4.557 4.120 0.000 0.000 0.279 169 V C 0.063 176.041 176.094 -0.193 0.000 1.314 169 V CA -0.198 61.951 62.300 -0.251 0.000 1.125 169 V CB -1.189 30.443 31.823 -0.320 0.000 0.907 169 V HN 0.615 nan 8.190 nan 0.000 0.434 170 F N 1.768 121.777 119.950 0.097 0.000 2.375 170 F HA 0.701 5.229 4.527 0.000 0.000 0.333 170 F C 0.325 176.193 175.800 0.114 0.000 1.104 170 F CA -0.902 57.187 58.000 0.148 0.000 1.149 170 F CB 1.570 40.641 39.000 0.117 0.000 1.190 170 F HN 0.042 nan 8.300 nan 0.000 0.533 171 V N 0.736 120.863 119.914 0.355 0.000 2.960 171 V HA 0.587 4.707 4.120 0.000 0.000 0.315 171 V C 0.618 176.827 176.094 0.192 0.000 1.087 171 V CA -1.094 61.321 62.300 0.192 0.000 0.982 171 V CB 2.114 33.989 31.823 0.088 0.000 1.039 171 V HN 0.779 nan 8.190 nan 0.000 0.437 172 R N 0.740 121.315 120.500 0.125 0.000 2.119 172 R HA 0.161 4.501 4.340 0.000 0.000 0.222 172 R C 0.656 177.037 176.300 0.134 0.000 1.088 172 R CA 1.465 57.635 56.100 0.116 0.000 0.984 172 R CB 0.013 30.358 30.300 0.076 0.000 0.884 172 R HN 0.991 nan 8.270 nan 0.000 0.447 173 T N -4.873 109.755 114.554 0.123 0.000 2.864 173 T HA 0.223 4.573 4.350 0.000 0.000 0.299 173 T C 0.768 175.555 174.700 0.145 0.000 1.166 173 T CA -0.854 61.331 62.100 0.141 0.000 1.007 173 T CB 2.042 70.966 68.868 0.095 0.000 1.219 173 T HN -0.214 nan 8.240 nan 0.000 0.506 174 T N 1.262 115.935 114.554 0.199 0.000 2.746 174 T HA -0.046 4.304 4.350 0.000 0.000 0.267 174 T C 2.400 177.159 174.700 0.098 0.000 1.039 174 T CA 1.739 63.977 62.100 0.230 0.000 1.142 174 T CB -0.852 68.181 68.868 0.275 0.000 0.866 174 T HN 0.858 nan 8.240 nan 0.000 0.444 175 A N 1.635 124.508 122.820 0.089 0.000 1.978 175 A HA -0.181 4.140 4.320 0.000 0.000 0.220 175 A C 2.161 179.741 177.584 -0.007 0.000 1.170 175 A CA 1.668 53.736 52.037 0.052 0.000 0.636 175 A CB -0.498 18.535 19.000 0.056 0.000 0.810 175 A HN 0.615 nan 8.150 nan 0.000 0.448 176 E N -0.889 119.294 120.200 -0.027 0.000 2.216 176 E HA -0.030 4.320 4.350 0.000 0.000 0.192 176 E C 2.095 178.589 176.600 -0.176 0.000 0.988 176 E CA 0.492 56.850 56.400 -0.071 0.000 0.834 176 E CB -0.244 29.433 29.700 -0.039 0.000 0.772 176 E HN 0.618 nan 8.360 nan 0.000 0.479 177 G N 1.213 109.820 108.800 -0.321 0.000 2.394 177 G HA2 -0.195 3.765 3.960 0.000 0.000 0.214 177 G HA3 -0.195 3.765 3.960 0.000 0.000 0.214 177 G C 1.759 176.393 174.900 -0.442 0.000 1.176 177 G CA 0.453 45.086 45.100 -0.778 0.000 0.786 177 G HN 0.091 nan 8.290 nan 0.000 0.533 178 V N 1.750 121.532 119.914 -0.219 0.000 2.295 178 V HA -0.147 3.973 4.120 0.000 0.000 0.246 178 V C 3.353 179.443 176.094 -0.007 0.000 1.049 178 V CA 2.022 64.314 62.300 -0.014 0.000 1.024 178 V CB -0.958 30.899 31.823 0.057 0.000 0.648 178 V HN 0.464 nan 8.190 nan 0.000 0.447 179 A N 0.012 122.810 122.820 -0.037 0.000 1.908 179 A HA -0.299 4.021 4.320 0.000 0.000 0.218 179 A C 2.433 179.993 177.584 -0.040 0.000 1.181 179 A CA 2.290 54.310 52.037 -0.028 0.000 0.627 179 A CB -0.627 18.351 19.000 -0.037 0.000 0.818 179 A HN 0.491 nan 8.150 nan 0.000 0.445 180 R N -0.450 119.994 120.500 -0.094 0.000 2.081 180 R HA -0.094 4.247 4.340 0.000 0.000 0.235 180 R C 1.964 178.275 176.300 0.019 0.000 1.131 180 R CA 1.722 57.736 56.100 -0.143 0.000 0.960 180 R CB -0.413 29.636 30.300 -0.418 0.000 0.856 180 R HN 0.325 nan 8.270 nan 0.000 0.436 181 V N 1.054 121.065 119.914 0.161 0.000 2.295 181 V HA -0.251 3.869 4.120 0.000 0.000 0.246 181 V C 2.419 178.591 176.094 0.130 0.000 1.049 181 V CA 2.034 64.483 62.300 0.248 0.000 1.024 181 V CB -0.502 31.457 31.823 0.228 0.000 0.648 181 V HN 0.393 nan 8.190 nan 0.000 0.447 182 R N -0.087 120.461 120.500 0.079 0.000 2.092 182 R HA -0.110 4.230 4.340 0.000 0.000 0.231 182 R C 2.060 178.383 176.300 0.038 0.000 1.119 182 R CA 1.150 57.282 56.100 0.053 0.000 0.970 182 R CB -0.178 30.144 30.300 0.037 0.000 0.864 182 R HN 0.372 nan 8.270 nan 0.000 0.440 183 K N -0.417 119.997 120.400 0.024 0.000 2.404 183 K HA 0.137 4.457 4.320 0.000 0.000 0.194 183 K C 0.585 177.193 176.600 0.013 0.000 1.023 183 K CA 0.222 56.515 56.287 0.009 0.000 1.094 183 K CB 0.875 33.368 32.500 -0.012 0.000 0.841 183 K HN -0.090 nan 8.250 nan 0.000 0.523 184 S N 1.363 117.086 115.700 0.039 0.000 2.583 184 S HA 0.052 4.522 4.470 0.000 0.000 0.239 184 S C -0.492 174.147 174.600 0.065 0.000 0.966 184 S CA -0.304 57.927 58.200 0.053 0.000 0.973 184 S CB 0.186 63.444 63.200 0.096 0.000 0.794 184 S HN 0.158 nan 8.310 nan 0.000 0.463 185 K N 0.919 121.349 120.400 0.051 0.000 3.078 185 K HA -0.247 4.074 4.320 0.000 0.000 0.261 185 K C 0.913 177.546 176.600 0.056 0.000 0.947 185 K CA 0.775 57.089 56.287 0.046 0.000 0.702 185 K CB -2.807 29.714 32.500 0.034 0.000 1.318 185 K HN 0.768 nan 8.250 nan 0.000 0.473 186 G N -0.304 108.541 108.800 0.075 0.000 2.162 186 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 186 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 186 G C 0.549 175.501 174.900 0.088 0.000 0.976 186 G CA 0.533 45.679 45.100 0.076 0.000 0.655 186 G HN 0.279 nan 8.290 nan 0.000 0.533 187 K N -0.712 119.754 120.400 0.110 0.000 2.437 187 K HA 0.332 4.652 4.320 0.000 0.000 0.198 187 K C -0.317 176.410 176.600 0.211 0.000 1.024 187 K CA -0.237 56.123 56.287 0.122 0.000 1.148 187 K CB 0.131 32.687 32.500 0.094 0.000 0.860 187 K HN 0.609 nan 8.250 nan 0.000 0.515 188 Y N -0.181 120.161 120.300 0.070 0.000 2.401 188 Y HA 0.456 5.006 4.550 0.000 0.000 0.330 188 Y C -1.572 174.405 175.900 0.129 0.000 1.071 188 Y CA -1.229 56.931 58.100 0.099 0.000 1.049 188 Y CB 1.383 39.885 38.460 0.069 0.000 1.239 188 Y HN -0.016 nan 8.280 nan 0.000 0.437 189 A N 4.992 127.567 122.820 -0.408 0.000 2.340 189 A HA 0.667 4.987 4.320 0.000 0.000 0.331 189 A C -2.375 174.971 177.584 -0.397 0.000 1.140 189 A CA -0.559 51.337 52.037 -0.236 0.000 0.801 189 A CB 0.838 19.774 19.000 -0.108 0.000 1.234 189 A HN 0.692 nan 8.150 nan 0.000 0.469 190 Y N 1.764 121.933 120.300 -0.218 0.000 2.364 190 Y HA 0.595 5.145 4.550 0.000 0.000 0.340 190 Y C -0.975 174.935 175.900 0.017 0.000 0.975 190 Y CA -1.207 56.847 58.100 -0.077 0.000 1.089 190 Y CB 1.435 39.973 38.460 0.129 0.000 1.192 190 Y HN 0.546 nan 8.280 nan 0.000 0.454 191 L N 8.307 129.300 121.223 -0.382 0.000 2.259 191 L HA 0.508 4.848 4.340 0.000 0.000 0.288 191 L C -0.585 175.945 176.870 -0.567 0.000 1.051 191 L CA -0.359 54.299 54.840 -0.304 0.000 0.824 191 L CB 0.268 42.294 42.059 -0.055 0.000 1.206 191 L HN 0.640 nan 8.230 nan 0.000 0.429 192 L N -0.108 120.886 121.223 -0.382 0.000 2.397 192 L HA 0.658 4.999 4.340 0.000 0.000 0.251 192 L C -0.771 176.038 176.870 -0.101 0.000 1.064 192 L CA -1.097 53.582 54.840 -0.268 0.000 0.859 192 L CB 1.845 43.799 42.059 -0.174 0.000 1.468 192 L HN 0.317 nan 8.230 nan 0.000 0.411 193 E N 0.609 120.786 120.200 -0.039 0.000 2.373 193 E HA 0.088 4.438 4.350 0.000 0.000 0.267 193 E C 0.888 177.518 176.600 0.049 0.000 1.032 193 E CA 0.372 56.760 56.400 -0.021 0.000 0.889 193 E CB 1.391 31.104 29.700 0.021 0.000 0.984 193 E HN 0.771 nan 8.360 nan 0.000 0.425 194 S N 2.071 117.773 115.700 0.003 0.000 2.380 194 S HA -0.298 4.172 4.470 0.000 0.000 0.229 194 S C 1.985 176.672 174.600 0.145 0.000 1.043 194 S CA 2.056 60.284 58.200 0.047 0.000 1.038 194 S CB -1.019 62.171 63.200 -0.016 0.000 0.872 194 S HN 0.744 nan 8.310 nan 0.000 0.456 195 T N 1.223 115.877 114.554 0.167 0.000 2.684 195 T HA -0.085 4.266 4.350 0.000 0.000 0.267 195 T C 1.897 176.947 174.700 0.582 0.000 1.036 195 T CA 1.705 64.008 62.100 0.339 0.000 1.148 195 T CB -0.734 68.377 68.868 0.406 0.000 0.863 195 T HN 0.466 nan 8.240 nan 0.000 0.436 196 M N 1.170 121.044 119.600 0.456 0.000 2.254 196 M HA 0.053 4.533 4.480 0.000 0.000 0.265 196 M C 2.530 179.040 176.300 0.350 0.000 1.066 196 M CA 1.087 56.632 55.300 0.409 0.000 1.123 196 M CB -0.597 32.210 32.600 0.346 0.000 1.388 196 M HN 0.201 nan 8.290 nan 0.000 0.425 197 N N 1.176 120.042 118.700 0.277 0.000 2.084 197 N HA -0.164 4.577 4.740 0.000 0.000 0.190 197 N C 1.384 177.031 175.510 0.229 0.000 1.030 197 N CA 1.620 54.802 53.050 0.220 0.000 0.849 197 N CB -0.065 38.514 38.487 0.152 0.000 1.012 197 N HN 0.423 nan 8.380 nan 0.000 0.423 198 E N -1.241 119.127 120.200 0.279 0.000 2.153 198 E HA -0.205 4.145 4.350 0.000 0.000 0.194 198 E C 1.634 178.423 176.600 0.315 0.000 0.988 198 E CA 0.748 57.330 56.400 0.303 0.000 0.811 198 E CB -0.250 29.663 29.700 0.355 0.000 0.746 198 E HN 0.494 nan 8.360 nan 0.000 0.466 199 Y N 1.502 121.928 120.300 0.211 0.000 2.200 199 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 199 Y C 1.947 177.832 175.900 -0.025 0.000 1.137 199 Y CA 1.178 59.240 58.100 -0.063 0.000 1.163 199 Y CB -0.001 38.248 38.460 -0.353 0.000 0.988 199 Y HN -0.063 nan 8.280 nan 0.000 0.518 200 I N 1.473 122.036 120.570 -0.010 0.000 2.252 200 I HA -0.258 3.912 4.170 0.000 0.000 0.245 200 I C 2.252 178.323 176.117 -0.077 0.000 1.102 200 I CA 1.975 63.226 61.300 -0.083 0.000 1.385 200 I CB -1.542 36.516 38.000 0.097 0.000 1.064 200 I HN 0.525 nan 8.210 nan 0.000 0.414 201 E N 0.491 120.697 120.200 0.010 0.000 2.516 201 E HA -0.171 4.180 4.350 0.000 0.000 0.199 201 E C 1.492 178.094 176.600 0.003 0.000 1.069 201 E CA 0.463 56.878 56.400 0.026 0.000 0.876 201 E CB -0.072 29.672 29.700 0.072 0.000 0.843 201 E HN 0.487 nan 8.360 nan 0.000 0.530 202 Q N 0.762 120.527 119.800 -0.059 0.000 2.402 202 Q HA 0.095 4.435 4.340 0.000 0.000 0.206 202 Q C 0.502 176.435 176.000 -0.112 0.000 0.919 202 Q CA 0.514 56.284 55.803 -0.055 0.000 0.923 202 Q CB 0.490 29.186 28.738 -0.069 0.000 1.048 202 Q HN 0.401 nan 8.270 nan 0.000 0.515 203 R N 0.130 120.523 120.500 -0.178 0.000 2.873 203 R HA 0.531 4.872 4.340 0.000 0.000 0.264 203 R C -0.372 175.879 176.300 -0.081 0.000 1.026 203 R CA -0.887 55.123 56.100 -0.150 0.000 1.002 203 R CB 1.311 31.464 30.300 -0.245 0.000 1.174 203 R HN -0.253 nan 8.270 nan 0.000 0.488 204 K N 1.525 121.893 120.400 -0.053 0.000 2.518 204 K HA 0.031 4.351 4.320 0.000 0.000 0.276 204 K C -1.560 175.028 176.600 -0.020 0.000 0.974 204 K CA -0.781 55.491 56.287 -0.025 0.000 0.986 204 K CB 0.347 32.838 32.500 -0.014 0.000 0.901 204 K HN 0.482 nan 8.250 nan 0.000 0.497 205 P HA 0.109 nan 4.420 nan 0.000 0.249 205 P C -0.742 176.560 177.300 0.003 0.000 1.544 205 P CA -0.118 62.983 63.100 0.000 0.000 0.932 205 P CB -0.460 31.244 31.700 0.007 0.000 1.524 206 c N 1.200 119.798 118.600 -0.003 0.000 4.028 206 c HA -0.122 4.448 4.570 0.000 0.000 0.300 206 c C 1.223 175.322 174.090 0.015 0.000 1.399 206 c CA 1.025 57.356 56.329 0.004 0.000 2.051 206 c CB -3.076 39.437 42.510 0.005 0.000 1.318 206 c HN 0.531 nan 8.230 nan 0.000 0.696 207 D N -0.487 119.925 120.400 0.020 0.000 2.431 207 D HA 0.115 4.755 4.640 0.000 0.000 0.213 207 D C 0.573 176.896 176.300 0.039 0.000 1.130 207 D CA 0.776 54.793 54.000 0.028 0.000 0.834 207 D CB 0.089 40.905 40.800 0.027 0.000 0.985 207 D HN 0.692 nan 8.370 nan 0.000 0.504 208 T N -2.322 112.258 114.554 0.043 0.000 2.950 208 T HA 0.688 5.038 4.350 0.000 0.000 0.288 208 T C -0.169 174.565 174.700 0.057 0.000 1.035 208 T CA -0.939 61.196 62.100 0.059 0.000 1.028 208 T CB 2.525 71.437 68.868 0.075 0.000 1.109 208 T HN 0.130 nan 8.240 nan 0.000 0.514 209 M N 1.232 120.871 119.600 0.065 0.000 2.414 209 M HA 0.451 4.931 4.480 0.000 0.000 0.287 209 M C -1.812 174.525 176.300 0.062 0.000 1.181 209 M CA -0.743 54.593 55.300 0.060 0.000 0.933 209 M CB 2.281 34.908 32.600 0.046 0.000 1.732 209 M HN 0.896 nan 8.290 nan 0.000 0.486 210 K N 4.013 124.451 120.400 0.063 0.000 2.227 210 K HA 0.628 4.948 4.320 0.000 0.000 0.280 210 K C -1.377 175.246 176.600 0.037 0.000 1.041 210 K CA -0.585 55.735 56.287 0.056 0.000 0.905 210 K CB 1.006 33.546 32.500 0.067 0.000 1.068 210 K HN 0.564 nan 8.250 nan 0.000 0.470 211 V N 0.758 120.687 119.914 0.026 0.000 2.680 211 V HA 0.885 5.006 4.120 0.000 0.000 0.309 211 V C 0.160 176.260 176.094 0.011 0.000 1.052 211 V CA 0.122 62.432 62.300 0.017 0.000 0.908 211 V CB 0.681 32.511 31.823 0.012 0.000 1.001 211 V HN 1.110 nan 8.190 nan 0.000 0.431 212 G N 2.314 111.120 108.800 0.010 0.000 2.828 212 G HA2 0.342 4.303 3.960 0.000 0.000 0.463 212 G HA3 0.342 4.303 3.960 0.000 0.000 0.463 212 G C 0.183 175.088 174.900 0.007 0.000 1.394 212 G CA -0.067 45.039 45.100 0.011 0.000 0.862 212 G HN 2.059 nan 8.290 nan 0.000 0.540 213 G N -0.461 108.343 108.800 0.008 0.000 2.557 213 G HA2 0.543 4.503 3.960 0.000 0.000 0.292 213 G HA3 0.543 4.503 3.960 0.000 0.000 0.292 213 G C 0.122 175.013 174.900 -0.015 0.000 1.237 213 G CA -0.218 44.880 45.100 -0.004 0.000 0.978 213 G HN 0.856 nan 8.290 nan 0.000 0.498 214 N N -0.668 118.007 118.700 -0.041 0.000 2.508 214 N HA 0.098 4.838 4.740 0.000 0.000 0.264 214 N C 1.028 176.484 175.510 -0.091 0.000 1.216 214 N CA -0.622 52.377 53.050 -0.085 0.000 0.943 214 N CB 1.608 40.026 38.487 -0.116 0.000 1.113 214 N HN 0.112 nan 8.380 nan 0.000 0.447 215 L N 0.523 121.641 121.223 -0.175 0.000 2.313 215 L HA 0.005 4.345 4.340 0.000 0.000 0.214 215 L C 0.511 177.240 176.870 -0.235 0.000 1.119 215 L CA 1.354 56.075 54.840 -0.197 0.000 0.809 215 L CB -0.691 41.072 42.059 -0.493 0.000 0.933 215 L HN 0.687 nan 8.230 nan 0.000 0.449 216 D N -4.103 116.111 120.400 -0.311 0.000 2.677 216 D HA 0.374 5.014 4.640 0.000 0.000 0.298 216 D C -0.902 175.271 176.300 -0.212 0.000 1.250 216 D CA -0.682 53.171 54.000 -0.244 0.000 0.888 216 D CB 1.033 41.623 40.800 -0.349 0.000 1.397 216 D HN -0.261 nan 8.370 nan 0.000 0.461 217 S N -0.844 114.752 115.700 -0.173 0.000 2.647 217 S HA 0.695 5.165 4.470 0.000 0.000 0.300 217 S C -0.508 173.979 174.600 -0.189 0.000 1.129 217 S CA -0.909 57.188 58.200 -0.172 0.000 1.029 217 S CB 1.236 64.361 63.200 -0.125 0.000 1.007 217 S HN 0.655 nan 8.310 nan 0.000 0.484 218 K N 1.097 121.354 120.400 -0.238 0.000 2.315 218 K HA 0.877 5.197 4.320 0.000 0.000 0.264 218 K C -0.447 175.949 176.600 -0.341 0.000 0.928 218 K CA -1.260 54.871 56.287 -0.260 0.000 0.768 218 K CB 0.704 33.050 32.500 -0.258 0.000 1.477 218 K HN 0.652 nan 8.250 nan 0.000 0.363 219 G N -0.518 108.050 108.800 -0.386 0.000 2.623 219 G HA2 0.524 4.485 3.960 0.000 0.000 0.290 219 G HA3 0.524 4.485 3.960 0.000 0.000 0.290 219 G C -2.074 172.533 174.900 -0.488 0.000 1.437 219 G CA -0.714 44.076 45.100 -0.517 0.000 0.798 219 G HN 0.290 nan 8.290 nan 0.000 0.488 220 Y N -0.384 119.606 120.300 -0.517 0.000 2.352 220 Y HA 0.715 5.265 4.550 0.000 0.000 0.326 220 Y C 0.924 176.487 175.900 -0.561 0.000 1.166 220 Y CA -0.745 57.022 58.100 -0.555 0.000 1.182 220 Y CB 2.026 40.044 38.460 -0.737 0.000 1.216 220 Y HN 0.740 nan 8.280 nan 0.000 0.474 221 G N 1.747 110.578 108.800 0.053 0.000 2.574 221 G HA2 0.625 4.586 3.960 0.000 0.000 0.299 221 G HA3 0.625 4.586 3.960 0.000 0.000 0.299 221 G C -1.366 173.888 174.900 0.590 0.000 1.298 221 G CA -0.968 44.319 45.100 0.311 0.000 0.952 221 G HN 0.566 nan 8.290 nan 0.000 0.477 222 I N 1.460 122.339 120.570 0.515 0.000 2.416 222 I HA 0.406 4.576 4.170 0.000 0.000 0.288 222 I C 0.774 176.998 176.117 0.178 0.000 1.051 222 I CA -0.237 61.247 61.300 0.306 0.000 1.375 222 I CB 1.372 39.478 38.000 0.177 0.000 1.407 222 I HN 0.503 nan 8.210 nan 0.000 0.516 223 A N 5.202 128.031 122.820 0.013 0.000 2.325 223 A HA 0.852 5.172 4.320 0.000 0.000 0.333 223 A C -0.094 177.357 177.584 -0.223 0.000 1.155 223 A CA -0.393 51.477 52.037 -0.279 0.000 0.814 223 A CB 1.171 19.818 19.000 -0.590 0.000 1.206 223 A HN 0.723 nan 8.150 nan 0.000 0.482 224 T N -0.417 113.980 114.554 -0.262 0.000 2.896 224 T HA 0.724 5.074 4.350 0.000 0.000 0.297 224 T C -3.180 171.382 174.700 -0.229 0.000 1.108 224 T CA -2.046 59.935 62.100 -0.200 0.000 1.004 224 T CB 1.421 70.206 68.868 -0.138 0.000 1.159 224 T HN 0.305 nan 8.240 nan 0.000 0.499 225 P HA 0.206 nan 4.420 nan 0.000 0.267 225 P C -0.472 176.725 177.300 -0.172 0.000 1.200 225 P CA -0.427 62.556 63.100 -0.195 0.000 0.772 225 P CB 0.339 31.947 31.700 -0.154 0.000 0.855 226 K N 2.381 122.675 120.400 -0.178 0.000 2.466 226 K HA 0.222 4.542 4.320 0.000 0.000 0.278 226 K C 1.183 177.724 176.600 -0.099 0.000 1.048 226 K CA 1.230 57.435 56.287 -0.137 0.000 1.088 226 K CB -1.070 31.351 32.500 -0.131 0.000 0.884 226 K HN 0.712 nan 8.250 nan 0.000 0.478 227 G N 2.156 110.909 108.800 -0.079 0.000 2.176 227 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 227 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 227 G C 0.138 175.003 174.900 -0.058 0.000 0.979 227 G CA 0.314 45.379 45.100 -0.058 0.000 0.641 227 G HN 0.834 nan 8.290 nan 0.000 0.530 228 S N 0.539 116.194 115.700 -0.074 0.000 2.552 228 S HA 0.416 4.886 4.470 0.000 0.000 0.289 228 S C 1.923 176.490 174.600 -0.054 0.000 1.304 228 S CA 0.974 59.130 58.200 -0.073 0.000 1.063 228 S CB 0.771 63.914 63.200 -0.095 0.000 0.848 228 S HN 1.557 nan 8.310 nan 0.000 0.499 229 S N 4.778 120.449 115.700 -0.047 0.000 2.555 229 S HA 0.026 4.497 4.470 0.000 0.000 0.230 229 S C 1.569 176.154 174.600 -0.025 0.000 0.978 229 S CA 0.289 58.471 58.200 -0.030 0.000 0.934 229 S CB -0.357 62.828 63.200 -0.024 0.000 0.766 229 S HN 0.739 nan 8.310 nan 0.000 0.533 230 L N 0.987 122.183 121.223 -0.045 0.000 2.270 230 L HA 0.147 4.487 4.340 0.000 0.000 0.210 230 L C 2.775 179.641 176.870 -0.006 0.000 1.104 230 L CA 0.709 55.528 54.840 -0.036 0.000 0.804 230 L CB -1.007 40.989 42.059 -0.105 0.000 0.937 230 L HN 0.519 nan 8.230 nan 0.000 0.450 231 G N 0.481 109.269 108.800 -0.021 0.000 2.574 231 G HA2 -0.447 3.513 3.960 0.000 0.000 0.220 231 G HA3 -0.447 3.513 3.960 0.000 0.000 0.220 231 G C 1.266 176.177 174.900 0.019 0.000 1.173 231 G CA 1.474 46.570 45.100 -0.006 0.000 0.772 231 G HN 0.411 nan 8.290 nan 0.000 0.585 232 N N 1.171 119.881 118.700 0.017 0.000 2.018 232 N HA -0.065 4.675 4.740 0.000 0.000 0.196 232 N C 2.463 177.995 175.510 0.037 0.000 1.043 232 N CA 2.404 55.469 53.050 0.024 0.000 0.856 232 N CB -0.614 37.885 38.487 0.019 0.000 1.042 232 N HN 0.301 nan 8.380 nan 0.000 0.423 233 A N -0.046 122.802 122.820 0.048 0.000 1.917 233 A HA -0.125 4.195 4.320 0.000 0.000 0.219 233 A C 2.500 180.127 177.584 0.072 0.000 1.182 233 A CA 1.922 53.998 52.037 0.066 0.000 0.633 233 A CB -1.057 17.999 19.000 0.094 0.000 0.819 233 A HN 0.231 nan 8.150 nan 0.000 0.448 234 V N 0.615 120.578 119.914 0.082 0.000 2.343 234 V HA -0.262 3.858 4.120 0.000 0.000 0.247 234 V C 2.437 178.566 176.094 0.058 0.000 1.051 234 V CA 2.350 64.700 62.300 0.082 0.000 1.036 234 V CB -1.086 30.788 31.823 0.086 0.000 0.654 234 V HN 0.779 nan 8.190 nan 0.000 0.451 235 N N 0.335 119.068 118.700 0.056 0.000 2.084 235 N HA -0.152 4.589 4.740 0.000 0.000 0.190 235 N C 1.694 177.224 175.510 0.034 0.000 1.030 235 N CA 1.677 54.759 53.050 0.055 0.000 0.849 235 N CB -0.305 38.212 38.487 0.050 0.000 1.012 235 N HN 0.431 nan 8.380 nan 0.000 0.423 236 L N -0.312 120.926 121.223 0.025 0.000 2.083 236 L HA -0.114 4.226 4.340 0.000 0.000 0.209 236 L C 2.436 179.292 176.870 -0.022 0.000 1.083 236 L CA 1.200 56.044 54.840 0.008 0.000 0.752 236 L CB -0.706 41.362 42.059 0.014 0.000 0.899 236 L HN 0.268 nan 8.230 nan 0.000 0.433 237 A N -0.182 122.623 122.820 -0.026 0.000 1.877 237 A HA -0.142 4.178 4.320 0.000 0.000 0.216 237 A C 2.349 179.867 177.584 -0.110 0.000 1.186 237 A CA 1.665 53.640 52.037 -0.103 0.000 0.620 237 A CB -0.814 18.157 19.000 -0.049 0.000 0.822 237 A HN 0.173 nan 8.150 nan 0.000 0.443 238 V N 0.338 120.237 119.914 -0.025 0.000 2.332 238 V HA -0.282 3.838 4.120 0.000 0.000 0.248 238 V C 2.578 178.678 176.094 0.010 0.000 1.055 238 V CA 2.051 64.363 62.300 0.019 0.000 1.038 238 V CB -0.760 31.123 31.823 0.101 0.000 0.651 238 V HN 0.570 nan 8.190 nan 0.000 0.450 239 L N -0.288 120.936 121.223 0.001 0.000 2.056 239 L HA -0.200 4.140 4.340 0.000 0.000 0.207 239 L C 2.576 179.428 176.870 -0.030 0.000 1.078 239 L CA 1.971 56.810 54.840 -0.002 0.000 0.749 239 L CB -0.681 41.378 42.059 0.001 0.000 0.901 239 L HN 0.340 nan 8.230 nan 0.000 0.433 240 K N 0.957 121.312 120.400 -0.074 0.000 2.026 240 K HA -0.181 4.140 4.320 0.000 0.000 0.208 240 K C 2.167 178.702 176.600 -0.110 0.000 1.048 240 K CA 1.347 57.571 56.287 -0.105 0.000 0.929 240 K CB -0.114 32.274 32.500 -0.186 0.000 0.713 240 K HN 0.206 nan 8.250 nan 0.000 0.439 241 L N 0.744 121.879 121.223 -0.146 0.000 2.083 241 L HA -0.180 4.160 4.340 0.000 0.000 0.209 241 L C 2.736 179.596 176.870 -0.015 0.000 1.083 241 L CA 1.315 56.100 54.840 -0.092 0.000 0.752 241 L CB -0.536 41.468 42.059 -0.091 0.000 0.899 241 L HN 0.327 nan 8.230 nan 0.000 0.433 242 S N -0.006 115.696 115.700 0.003 0.000 2.356 242 S HA -0.220 4.250 4.470 0.000 0.000 0.223 242 S C 1.855 176.466 174.600 0.018 0.000 1.032 242 S CA 1.564 59.783 58.200 0.031 0.000 1.005 242 S CB -0.104 63.118 63.200 0.037 0.000 0.867 242 S HN 0.454 nan 8.310 nan 0.000 0.449 243 E N 0.246 120.448 120.200 0.003 0.000 2.204 243 E HA -0.082 4.268 4.350 0.000 0.000 0.194 243 E C 2.146 178.750 176.600 0.005 0.000 0.989 243 E CA 0.852 57.254 56.400 0.003 0.000 0.824 243 E CB -0.052 29.646 29.700 -0.003 0.000 0.756 243 E HN 0.670 nan 8.360 nan 0.000 0.477 244 Q N -0.728 119.073 119.800 0.002 0.000 2.444 244 Q HA 0.049 4.390 4.340 0.000 0.000 0.206 244 Q C 1.022 177.034 176.000 0.020 0.000 0.948 244 Q CA 0.458 56.267 55.803 0.011 0.000 0.946 244 Q CB 0.698 29.443 28.738 0.011 0.000 1.027 244 Q HN 0.376 nan 8.270 nan 0.000 0.513 245 G N 0.895 109.709 108.800 0.024 0.000 2.148 245 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 245 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 245 G C 0.663 175.591 174.900 0.047 0.000 0.981 245 G CA 0.334 45.456 45.100 0.035 0.000 0.670 245 G HN 0.360 nan 8.290 nan 0.000 0.528 246 L N -0.504 120.745 121.223 0.042 0.000 2.156 246 L HA 0.128 4.468 4.340 0.000 0.000 0.208 246 L C 2.963 179.875 176.870 0.070 0.000 1.095 246 L CA 0.981 55.849 54.840 0.047 0.000 0.770 246 L CB -0.437 41.640 42.059 0.030 0.000 0.914 246 L HN 0.328 nan 8.230 nan 0.000 0.439 247 L N -0.372 120.905 121.223 0.090 0.000 2.093 247 L HA -0.197 4.144 4.340 0.000 0.000 0.208 247 L C 2.216 179.213 176.870 0.212 0.000 1.085 247 L CA 1.052 55.992 54.840 0.167 0.000 0.755 247 L CB -0.575 41.604 42.059 0.200 0.000 0.904 247 L HN 0.306 nan 8.230 nan 0.000 0.435 248 D N 0.331 120.817 120.400 0.143 0.000 2.117 248 D HA -0.148 4.492 4.640 0.000 0.000 0.198 248 D C 2.139 178.531 176.300 0.153 0.000 0.982 248 D CA 1.053 55.132 54.000 0.131 0.000 0.828 248 D CB -0.040 40.809 40.800 0.082 0.000 0.967 248 D HN 0.321 nan 8.370 nan 0.000 0.464 249 K N 0.549 121.024 120.400 0.126 0.000 2.097 249 K HA -0.057 4.263 4.320 0.000 0.000 0.206 249 K C 2.395 179.092 176.600 0.161 0.000 1.049 249 K CA 0.508 56.865 56.287 0.117 0.000 0.933 249 K CB -0.166 32.379 32.500 0.076 0.000 0.717 249 K HN 0.190 nan 8.250 nan 0.000 0.442 250 L N 0.968 122.310 121.223 0.198 0.000 2.093 250 L HA -0.178 4.162 4.340 0.000 0.000 0.208 250 L C 2.561 179.784 176.870 0.588 0.000 1.085 250 L CA 1.018 56.032 54.840 0.291 0.000 0.755 250 L CB -0.320 41.767 42.059 0.047 0.000 0.904 250 L HN 0.105 nan 8.230 nan 0.000 0.435 251 K N 0.627 121.355 120.400 0.548 0.000 2.025 251 K HA -0.143 4.177 4.320 0.000 0.000 0.207 251 K C 1.859 178.723 176.600 0.440 0.000 1.049 251 K CA 1.453 58.001 56.287 0.436 0.000 0.933 251 K CB -0.137 32.419 32.500 0.094 0.000 0.714 251 K HN 0.156 nan 8.250 nan 0.000 0.438 252 N N 0.832 119.737 118.700 0.341 0.000 2.223 252 N HA -0.172 4.568 4.740 0.000 0.000 0.185 252 N C 1.539 177.208 175.510 0.266 0.000 1.016 252 N CA 1.157 54.421 53.050 0.357 0.000 0.863 252 N CB -0.142 38.491 38.487 0.243 0.000 0.983 252 N HN 0.332 nan 8.380 nan 0.000 0.429 253 K N -0.131 120.374 120.400 0.174 0.000 2.001 253 K HA -0.108 4.212 4.320 0.000 0.000 0.208 253 K C 1.423 177.924 176.600 -0.165 0.000 1.048 253 K CA 1.187 57.431 56.287 -0.071 0.000 0.932 253 K CB -0.124 32.235 32.500 -0.234 0.000 0.715 253 K HN 0.154 nan 8.250 nan 0.000 0.437 254 W N -1.108 120.352 121.300 0.266 0.000 3.139 254 W HA 0.052 4.713 4.660 0.000 0.000 0.260 254 W C 1.609 178.126 176.519 -0.004 0.000 1.312 254 W CA -0.608 56.811 57.345 0.125 0.000 1.606 254 W CB 0.222 29.738 29.460 0.093 0.000 1.118 254 W HN 0.236 nan 8.180 nan 0.000 0.675 255 W N -2.590 118.724 121.300 0.023 0.000 3.033 255 W HA 0.116 4.777 4.660 0.000 0.000 0.250 255 W C 0.005 176.223 176.519 -0.502 0.000 1.105 255 W CA 0.334 57.499 57.345 -0.301 0.000 1.655 255 W CB -0.223 28.800 29.460 -0.728 0.000 1.001 255 W HN -0.325 nan 8.180 nan 0.000 0.653 259 G N 1.062 109.881 108.800 0.032 0.000 2.141 259 G HA2 -0.175 3.785 3.960 0.000 0.000 0.231 259 G HA3 -0.175 3.785 3.960 0.000 0.000 0.231 259 G C 0.092 175.001 174.900 0.016 0.000 0.984 259 G CA 0.555 45.670 45.100 0.026 0.000 0.660 259 G HN 0.351 nan 8.290 nan 0.000 0.525 260 E N -0.635 119.570 120.200 0.009 0.000 2.463 260 E HA 0.238 4.588 4.350 0.000 0.000 0.193 260 E C 0.379 176.981 176.600 0.003 0.000 1.041 260 E CA 0.228 56.630 56.400 0.004 0.000 0.879 260 E CB 0.344 30.042 29.700 -0.003 0.000 0.997 260 E HN 0.426 nan 8.360 nan 0.000 0.478 261 c N 1.233 119.838 118.600 0.009 0.000 3.003 261 c HA 0.673 5.243 4.570 0.000 0.000 0.241 261 c C 0.855 174.957 174.090 0.019 0.000 1.224 261 c CA -0.180 56.156 56.329 0.012 0.000 1.560 261 c CB -0.305 42.212 42.510 0.012 0.000 1.768 261 c HN 0.546 nan 8.230 nan 0.000 0.440 262 G N 0.000 108.810 108.800 0.016 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 262 G CA 0.000 45.110 45.100 0.016 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925