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 1p1u_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 AYGTTDSGST 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 0.000 176.615 176.600 0.026 0.000 0.988 4 K CA 0.000 56.296 56.287 0.015 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 T N 2.238 116.808 114.554 0.028 0.000 2.870 5 T HA 0.360 4.710 4.350 0.000 0.000 0.300 5 T C 0.497 175.211 174.700 0.023 0.000 0.989 5 T CA -0.227 61.902 62.100 0.048 0.000 1.139 5 T CB 0.662 69.551 68.868 0.035 0.000 0.920 5 T HN 0.539 nan 8.240 nan 0.000 0.537 6 V N 4.889 124.823 119.914 0.033 0.000 2.555 6 V HA 0.111 4.231 4.120 0.000 0.000 0.286 6 V C 0.459 176.556 176.094 0.005 0.000 1.044 6 V CA -0.487 61.764 62.300 -0.082 0.000 1.026 6 V CB 1.167 32.758 31.823 -0.385 0.000 0.981 6 V HN 0.651 nan 8.190 nan 0.000 0.480 7 V N 6.675 126.566 119.914 -0.038 0.000 2.389 7 V HA 0.207 4.327 4.120 0.000 0.000 0.264 7 V C 0.131 176.215 176.094 -0.016 0.000 1.049 7 V CA -0.242 62.055 62.300 -0.005 0.000 0.932 7 V CB 1.235 33.046 31.823 -0.020 0.000 1.011 7 V HN 0.611 nan 8.190 nan 0.000 0.475 8 V N 4.445 124.382 119.914 0.040 0.000 2.394 8 V HA 0.373 4.493 4.120 0.000 0.000 0.282 8 V C 0.458 176.544 176.094 -0.014 0.000 1.031 8 V CA -0.193 62.116 62.300 0.015 0.000 0.881 8 V CB 1.766 33.641 31.823 0.086 0.000 0.982 8 V HN 0.877 nan 8.190 nan 0.000 0.451 9 T N 3.736 118.260 114.554 -0.049 0.000 2.829 9 T HA 0.629 4.979 4.350 0.000 0.000 0.282 9 T C -0.267 174.379 174.700 -0.090 0.000 0.990 9 T CA 0.016 62.076 62.100 -0.067 0.000 1.028 9 T CB 1.366 70.195 68.868 -0.066 0.000 0.951 9 T HN 0.927 nan 8.240 nan 0.000 0.460 10 T N 3.471 117.951 114.554 -0.124 0.000 2.681 10 T HA 0.713 5.063 4.350 0.000 0.000 0.296 10 T C -1.702 172.885 174.700 -0.188 0.000 1.157 10 T CA -0.670 61.341 62.100 -0.150 0.000 1.025 10 T CB 1.192 69.965 68.868 -0.159 0.000 1.441 10 T HN 0.687 nan 8.240 nan 0.000 0.504 11 I N 1.302 121.753 120.570 -0.198 0.000 2.769 11 I HA 0.533 4.703 4.170 0.000 0.000 0.298 11 I C -1.270 174.765 176.117 -0.137 0.000 1.128 11 I CA -1.301 59.874 61.300 -0.209 0.000 1.031 11 I CB 1.746 39.529 38.000 -0.361 0.000 1.235 11 I HN 0.579 nan 8.210 nan 0.000 0.423 12 L N 5.860 127.023 121.223 -0.101 0.000 2.385 12 L HA 0.354 4.694 4.340 0.000 0.000 0.281 12 L C -0.627 176.247 176.870 0.007 0.000 1.106 12 L CA 0.314 55.128 54.840 -0.043 0.000 0.856 12 L CB 0.139 42.188 42.059 -0.017 0.000 1.186 12 L HN 0.515 nan 8.230 nan 0.000 0.453 13 E N 2.243 122.468 120.200 0.042 0.000 2.349 13 E HA 0.252 4.602 4.350 0.000 0.000 0.290 13 E C -1.257 175.379 176.600 0.061 0.000 0.901 13 E CA -0.329 56.140 56.400 0.114 0.000 0.800 13 E CB 1.458 31.299 29.700 0.235 0.000 1.303 13 E HN 0.420 nan 8.360 nan 0.000 0.397 14 S N 5.494 121.154 115.700 -0.067 0.000 2.565 14 S HA 0.296 4.766 4.470 0.000 0.000 0.276 14 S C -1.847 172.328 174.600 -0.709 0.000 1.326 14 S CA -0.848 57.169 58.200 -0.306 0.000 1.045 14 S CB 1.013 64.097 63.200 -0.192 0.000 0.918 14 S HN 0.529 nan 8.310 nan 0.000 0.505 15 P HA 0.185 nan 4.420 nan 0.000 0.259 15 P C -0.107 176.697 177.300 -0.826 0.000 1.530 15 P CA -0.023 62.472 63.100 -1.009 0.000 1.022 15 P CB -0.010 30.898 31.700 -1.320 0.000 1.514 16 Y N 0.238 120.330 120.300 -0.347 0.000 2.153 16 Y HA 0.001 4.552 4.550 0.001 0.000 0.289 16 Y C 1.472 177.226 175.900 -0.244 0.000 1.127 16 Y CA 0.943 58.926 58.100 -0.194 0.000 1.131 16 Y CB -0.535 37.874 38.460 -0.085 0.000 0.995 16 Y HN -0.248 nan 8.280 nan 0.000 0.505 17 V N 1.337 121.225 119.914 -0.045 0.000 2.668 17 V HA 0.424 4.545 4.120 0.000 0.000 0.304 17 V C -0.709 175.349 176.094 -0.059 0.000 1.071 17 V CA -0.975 61.273 62.300 -0.086 0.000 0.894 17 V CB 1.748 33.513 31.823 -0.096 0.000 1.008 17 V HN 0.103 nan 8.190 nan 0.000 0.425 18 M N 4.363 123.953 119.600 -0.017 0.000 2.470 18 M HA 0.601 5.081 4.480 0.000 0.000 0.285 18 M C -0.944 175.425 176.300 0.116 0.000 1.213 18 M CA -0.559 54.758 55.300 0.027 0.000 0.901 18 M CB 2.685 35.270 32.600 -0.025 0.000 1.718 18 M HN 0.389 nan 8.290 nan 0.000 0.469 19 M N 2.160 121.793 119.600 0.056 0.000 2.200 19 M HA 0.294 4.774 4.480 0.000 0.000 0.355 19 M C -0.075 176.186 176.300 -0.066 0.000 1.283 19 M CA -0.047 55.199 55.300 -0.090 0.000 1.124 19 M CB 0.718 33.077 32.600 -0.402 0.000 1.625 19 M HN 0.556 nan 8.290 nan 0.000 0.463 20 K N 1.925 122.324 120.400 -0.003 0.000 2.469 20 K HA 0.019 4.339 4.320 0.000 0.000 0.274 20 K C 1.330 178.014 176.600 0.140 0.000 0.983 20 K CA 0.172 56.506 56.287 0.078 0.000 0.974 20 K CB 0.371 32.921 32.500 0.083 0.000 0.913 20 K HN 0.720 nan 8.250 nan 0.000 0.493 21 K N 2.265 122.740 120.400 0.124 0.000 2.218 21 K HA -0.159 4.161 4.320 0.000 0.000 0.205 21 K C 1.008 177.705 176.600 0.161 0.000 1.046 21 K CA 2.128 58.498 56.287 0.139 0.000 0.933 21 K CB -0.843 31.709 32.500 0.087 0.000 0.728 21 K HN 0.855 nan 8.250 nan 0.000 0.454 22 N N 0.211 118.979 118.700 0.113 0.000 2.389 22 N HA -0.064 4.676 4.740 0.000 0.000 0.260 22 N C 1.035 176.531 175.510 -0.024 0.000 1.191 22 N CA 0.236 53.299 53.050 0.020 0.000 0.885 22 N CB -0.410 38.081 38.487 0.006 0.000 1.162 22 N HN 0.684 nan 8.380 nan 0.000 0.512 23 H N -0.301 118.740 119.070 -0.049 0.000 2.426 23 H HA -0.125 4.431 4.556 0.000 0.000 0.298 23 H C 1.441 176.720 175.328 -0.081 0.000 1.107 23 H CA 1.911 57.904 56.048 -0.093 0.000 1.298 23 H CB -0.812 28.867 29.762 -0.138 0.000 1.377 23 H HN 0.467 nan 8.280 nan 0.000 0.519 24 E N 1.265 121.039 120.200 -0.711 0.000 2.401 24 E HA 0.056 4.406 4.350 0.000 0.000 0.199 24 E C 2.312 178.792 176.600 -0.200 0.000 1.023 24 E CA 2.018 58.157 56.400 -0.436 0.000 0.859 24 E CB -0.988 28.453 29.700 -0.431 0.000 0.780 24 E HN 0.811 nan 8.360 nan 0.000 0.523 25 M N -0.544 118.965 119.600 -0.152 0.000 2.371 25 M HA 0.630 5.110 4.480 0.000 0.000 0.246 25 M C 1.044 177.308 176.300 -0.060 0.000 1.103 25 M CA 0.265 55.514 55.300 -0.085 0.000 1.010 25 M CB -0.405 32.156 32.600 -0.064 0.000 1.457 25 M HN 0.274 nan 8.290 nan 0.000 0.486 26 L N -0.310 120.876 121.223 -0.063 0.000 2.260 26 L HA 0.992 5.332 4.340 0.000 0.000 0.265 26 L C 0.398 177.237 176.870 -0.050 0.000 1.015 26 L CA -0.621 54.192 54.840 -0.045 0.000 0.826 26 L CB 1.702 43.739 42.059 -0.036 0.000 1.373 26 L HN 0.419 nan 8.230 nan 0.000 0.450 27 E N -0.845 119.330 120.200 -0.043 0.000 2.408 27 E HA 0.624 4.974 4.350 0.000 0.000 0.275 27 E C 0.041 176.621 176.600 -0.033 0.000 0.935 27 E CA -0.347 56.030 56.400 -0.038 0.000 0.775 27 E CB 1.279 30.963 29.700 -0.027 0.000 1.277 27 E HN 1.132 nan 8.360 nan 0.000 0.455 28 G N 1.188 109.977 108.800 -0.018 0.000 2.582 28 G HA2 -0.345 3.615 3.960 0.000 0.000 0.288 28 G HA3 -0.345 3.615 3.960 0.000 0.000 0.288 28 G C 0.886 175.812 174.900 0.043 0.000 1.247 28 G CA 0.703 45.807 45.100 0.008 0.000 0.972 28 G HN 0.989 nan 8.290 nan 0.000 0.557 29 N N 1.670 120.399 118.700 0.048 0.000 2.364 29 N HA 0.055 4.795 4.740 0.000 0.000 0.183 29 N C 2.326 177.908 175.510 0.118 0.000 1.022 29 N CA 2.134 55.266 53.050 0.136 0.000 0.883 29 N CB -0.659 37.835 38.487 0.011 0.000 0.965 29 N HN 1.006 nan 8.380 nan 0.000 0.438 30 E N 1.485 121.703 120.200 0.029 0.000 2.333 30 E HA -0.111 4.239 4.350 0.000 0.000 0.198 30 E C 1.946 178.528 176.600 -0.030 0.000 1.007 30 E CA 0.867 57.277 56.400 0.015 0.000 0.845 30 E CB -0.694 29.005 29.700 -0.002 0.000 0.766 30 E HN 0.483 nan 8.360 nan 0.000 0.507 31 R N -1.352 119.059 120.500 -0.149 0.000 2.148 31 R HA 0.065 4.405 4.340 0.000 0.000 0.227 31 R C 0.053 176.126 176.300 -0.379 0.000 1.103 31 R CA 0.603 56.519 56.100 -0.307 0.000 0.983 31 R CB -0.120 29.849 30.300 -0.551 0.000 0.874 31 R HN 0.495 nan 8.270 nan 0.000 0.451 32 Y N 0.710 121.034 120.300 0.041 0.000 2.403 32 Y HA 0.260 4.811 4.550 0.001 0.000 0.323 32 Y C 0.326 176.243 175.900 0.028 0.000 1.226 32 Y CA -1.229 56.881 58.100 0.017 0.000 1.235 32 Y CB 1.051 39.514 38.460 0.005 0.000 1.248 32 Y HN 0.025 nan 8.280 nan 0.000 0.489 33 E N 0.058 120.358 120.200 0.167 0.000 2.413 33 E HA 0.802 5.152 4.350 0.000 0.000 0.277 33 E C -0.766 175.707 176.600 -0.211 0.000 0.958 33 E CA -1.108 55.343 56.400 0.085 0.000 0.779 33 E CB 2.503 32.328 29.700 0.209 0.000 1.278 33 E HN 0.890 nan 8.360 nan 0.000 0.456 34 G N 0.179 108.581 108.800 -0.663 0.000 2.351 34 G HA2 -0.131 3.829 3.960 0.000 0.000 0.353 34 G HA3 -0.131 3.829 3.960 0.000 0.000 0.353 34 G C -0.608 173.494 174.900 -1.330 0.000 1.358 34 G CA -0.310 43.900 45.100 -1.484 0.000 0.995 34 G HN 0.634 nan 8.290 nan 0.000 0.611 35 Y N -0.015 119.436 120.300 -1.415 0.000 2.097 35 Y HA -0.133 4.417 4.550 -0.000 0.000 0.282 35 Y C 3.017 178.806 175.900 -0.186 0.000 1.152 35 Y CA 3.151 60.915 58.100 -0.560 0.000 1.136 35 Y CB -0.461 38.008 38.460 0.014 0.000 0.975 35 Y HN 0.569 nan 8.280 nan 0.000 0.498 36 C N -0.879 118.479 119.300 0.097 0.000 2.432 36 C HA -0.077 4.383 4.460 0.000 0.000 0.282 36 C C 2.760 177.681 174.990 -0.114 0.000 1.388 36 C CA 0.814 59.833 59.018 0.001 0.000 1.777 36 C CB -1.191 26.595 27.740 0.077 0.000 1.882 36 C HN 0.516 nan 8.230 nan 0.000 0.520 37 V N 0.976 120.821 119.914 -0.115 0.000 2.323 37 V HA -0.167 3.953 4.120 0.000 0.000 0.244 37 V C 2.152 178.232 176.094 -0.023 0.000 1.041 37 V CA 2.105 64.384 62.300 -0.036 0.000 1.025 37 V CB -0.622 31.204 31.823 0.006 0.000 0.656 37 V HN 0.423 nan 8.190 nan 0.000 0.451 38 D N -0.035 120.335 120.400 -0.050 0.000 2.117 38 D HA -0.149 4.491 4.640 0.000 0.000 0.197 38 D C 1.962 178.192 176.300 -0.117 0.000 0.987 38 D CA 1.109 55.104 54.000 -0.008 0.000 0.829 38 D CB -0.297 40.559 40.800 0.093 0.000 0.961 38 D HN 0.296 nan 8.370 nan 0.000 0.460 39 L N 1.034 122.100 121.223 -0.262 0.000 2.012 39 L HA -0.108 4.232 4.340 0.000 0.000 0.210 39 L C 2.147 178.874 176.870 -0.239 0.000 1.073 39 L CA 1.868 56.517 54.840 -0.318 0.000 0.748 39 L CB -0.939 40.829 42.059 -0.484 0.000 0.891 39 L HN -0.015 nan 8.230 nan 0.000 0.431 40 A N -0.555 122.133 122.820 -0.221 0.000 1.908 40 A HA -0.180 4.140 4.320 0.000 0.000 0.218 40 A C 2.459 179.842 177.584 -0.335 0.000 1.181 40 A CA 2.093 53.951 52.037 -0.297 0.000 0.627 40 A CB -1.209 17.629 19.000 -0.271 0.000 0.818 40 A HN 0.595 nan 8.150 nan 0.000 0.445 41 A N -0.606 122.145 122.820 -0.114 0.000 1.902 41 A HA -0.154 4.166 4.320 0.000 0.000 0.217 41 A C 1.981 179.521 177.584 -0.073 0.000 1.181 41 A CA 1.703 53.737 52.037 -0.005 0.000 0.623 41 A CB -0.431 18.616 19.000 0.078 0.000 0.818 41 A HN 0.471 nan 8.150 nan 0.000 0.443 42 E N -0.307 119.854 120.200 -0.064 0.000 2.077 42 E HA -0.159 4.191 4.350 0.000 0.000 0.193 42 E C 1.932 178.553 176.600 0.035 0.000 0.989 42 E CA 1.139 57.549 56.400 0.017 0.000 0.800 42 E CB -0.405 29.298 29.700 0.005 0.000 0.746 42 E HN 0.625 nan 8.360 nan 0.000 0.452 43 I N 1.378 121.878 120.570 -0.116 0.000 2.179 43 I HA -0.236 3.934 4.170 0.000 0.000 0.242 43 I C 2.441 178.339 176.117 -0.365 0.000 1.088 43 I CA 1.294 62.508 61.300 -0.143 0.000 1.357 43 I CB -0.538 37.390 38.000 -0.120 0.000 1.051 43 I HN -0.011 nan 8.210 nan 0.000 0.409 44 A N 0.191 122.609 122.820 -0.671 0.000 1.883 44 A HA -0.317 4.003 4.320 0.000 0.000 0.217 44 A C 2.413 179.611 177.584 -0.643 0.000 1.186 44 A CA 2.263 53.546 52.037 -1.258 0.000 0.624 44 A CB -0.704 17.826 19.000 -0.784 0.000 0.822 44 A HN 0.417 nan 8.150 nan 0.000 0.444 45 K N -1.326 118.883 120.400 -0.317 0.000 2.026 45 K HA -0.215 4.105 4.320 0.000 0.000 0.208 45 K C 1.982 178.433 176.600 -0.249 0.000 1.048 45 K CA 1.626 57.774 56.287 -0.232 0.000 0.929 45 K CB -0.350 32.032 32.500 -0.196 0.000 0.713 45 K HN 0.684 nan 8.250 nan 0.000 0.439 46 H N -0.741 118.232 119.070 -0.162 0.000 2.428 46 H HA -0.052 4.504 4.556 0.000 0.000 0.296 46 H C 2.010 177.287 175.328 -0.085 0.000 1.062 46 H CA 1.396 57.384 56.048 -0.100 0.000 1.350 46 H CB 0.122 29.838 29.762 -0.076 0.000 1.403 46 H HN 0.345 nan 8.280 nan 0.000 0.533 47 C N -0.299 118.981 119.300 -0.034 0.000 2.673 47 C HA 0.255 4.715 4.460 0.000 0.000 0.264 47 C C 1.582 176.590 174.990 0.030 0.000 1.304 47 C CA 0.539 59.577 59.018 0.034 0.000 1.727 47 C CB -0.411 27.427 27.740 0.163 0.000 1.932 47 C HN 0.784 nan 8.230 nan 0.000 0.563 48 G N 1.825 110.565 108.800 -0.099 0.000 2.289 48 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 48 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 48 G C -0.367 174.582 174.900 0.082 0.000 1.089 48 G CA 0.484 45.565 45.100 -0.032 0.000 0.939 48 G HN 0.764 nan 8.290 nan 0.000 0.499 49 F N -1.797 118.185 119.950 0.053 0.000 2.588 49 F HA 0.875 5.402 4.527 -0.000 0.000 0.314 49 F C -0.250 175.636 175.800 0.144 0.000 1.069 49 F CA -2.540 55.504 58.000 0.074 0.000 0.931 49 F CB 1.314 40.348 39.000 0.057 0.000 1.260 49 F HN -0.016 nan 8.300 nan 0.000 0.465 50 K N 1.753 122.434 120.400 0.468 0.000 2.118 50 K HA 0.462 4.782 4.320 0.000 0.000 0.267 50 K C -1.510 175.398 176.600 0.512 0.000 0.991 50 K CA -0.581 55.916 56.287 0.350 0.000 0.916 50 K CB 1.916 34.505 32.500 0.148 0.000 1.041 50 K HN 0.896 nan 8.250 nan 0.000 0.455 51 Y N -1.508 118.926 120.300 0.223 0.000 2.670 51 Y HA 0.521 5.071 4.550 0.001 0.000 0.334 51 Y C -1.362 174.599 175.900 0.102 0.000 1.185 51 Y CA -1.410 56.797 58.100 0.178 0.000 1.053 51 Y CB 1.266 39.906 38.460 0.300 0.000 1.298 51 Y HN 0.393 nan 8.280 nan 0.000 0.459 52 K N 2.389 122.860 120.400 0.117 0.000 2.507 52 K HA 0.549 4.869 4.320 0.000 0.000 0.252 52 K C -1.891 174.791 176.600 0.137 0.000 0.943 52 K CA -0.621 55.684 56.287 0.029 0.000 0.808 52 K CB 1.342 33.854 32.500 0.020 0.000 1.142 52 K HN 0.889 nan 8.250 nan 0.000 0.426 53 L N 4.271 125.576 121.223 0.137 0.000 2.361 53 L HA 0.237 4.577 4.340 0.000 0.000 0.278 53 L C 0.314 177.190 176.870 0.010 0.000 1.113 53 L CA -0.143 54.750 54.840 0.089 0.000 0.849 53 L CB 0.896 42.983 42.059 0.047 0.000 1.155 53 L HN 0.755 nan 8.230 nan 0.000 0.452 54 T N 1.025 115.562 114.554 -0.029 0.000 2.887 54 T HA 0.601 4.951 4.350 0.000 0.000 0.288 54 T C -0.316 174.326 174.700 -0.095 0.000 1.021 54 T CA -0.902 61.177 62.100 -0.035 0.000 1.000 54 T CB 1.979 70.842 68.868 -0.009 0.000 1.034 54 T HN 0.150 nan 8.240 nan 0.000 0.467 55 I N 3.149 123.666 120.570 -0.088 0.000 2.325 55 I HA 0.244 4.414 4.170 0.000 0.000 0.291 55 I C 0.991 177.063 176.117 -0.075 0.000 1.019 55 I CA -1.214 60.020 61.300 -0.111 0.000 1.302 55 I CB 1.017 38.963 38.000 -0.089 0.000 1.401 55 I HN 0.660 nan 8.210 nan 0.000 0.485 56 V N 7.591 127.449 119.914 -0.095 0.000 2.681 56 V HA -0.014 4.106 4.120 0.000 0.000 0.306 56 V C 1.636 177.699 176.094 -0.052 0.000 1.077 56 V CA 1.082 63.337 62.300 -0.075 0.000 1.224 56 V CB 0.983 32.741 31.823 -0.108 0.000 0.879 56 V HN 1.042 nan 8.190 nan 0.000 0.494 57 G N 4.890 113.674 108.800 -0.026 0.000 2.440 57 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 57 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 57 G C 0.884 175.777 174.900 -0.011 0.000 1.154 57 G CA 0.891 45.983 45.100 -0.013 0.000 0.767 57 G HN 1.011 nan 8.290 nan 0.000 0.552 58 D N -0.633 119.761 120.400 -0.009 0.000 2.339 58 D HA 0.212 4.852 4.640 0.000 0.000 0.217 58 D C 1.685 177.978 176.300 -0.011 0.000 1.050 58 D CA 0.443 54.442 54.000 -0.002 0.000 0.856 58 D CB -0.679 40.130 40.800 0.015 0.000 0.922 58 D HN 0.470 nan 8.370 nan 0.000 0.518 59 G N 0.374 109.148 108.800 -0.043 0.000 2.203 59 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 59 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 59 G C 0.068 174.918 174.900 -0.082 0.000 1.012 59 G CA 0.561 45.620 45.100 -0.069 0.000 0.749 59 G HN 0.489 nan 8.290 nan 0.000 0.512 60 K N -1.739 118.617 120.400 -0.074 0.000 2.238 60 K HA 0.604 4.924 4.320 0.000 0.000 0.239 60 K C 0.529 177.066 176.600 -0.105 0.000 0.987 60 K CA -1.021 55.260 56.287 -0.011 0.000 0.857 60 K CB 1.187 33.730 32.500 0.073 0.000 1.154 60 K HN 0.009 nan 8.250 nan 0.000 0.439 61 Y N 0.134 120.468 120.300 0.058 0.000 2.230 61 Y HA 0.141 4.691 4.550 -0.000 0.000 0.294 61 Y C 1.130 177.092 175.900 0.103 0.000 1.120 61 Y CA 0.745 58.880 58.100 0.059 0.000 1.129 61 Y CB 0.633 39.123 38.460 0.049 0.000 1.040 61 Y HN 0.789 nan 8.280 nan 0.000 0.519 62 G N -0.518 108.469 108.800 0.312 0.000 1.853 62 G HA2 0.506 4.466 3.960 0.000 0.000 0.225 62 G HA3 0.506 4.466 3.960 0.000 0.000 0.225 62 G C -1.725 173.439 174.900 0.439 0.000 1.960 62 G CA -0.232 45.078 45.100 0.350 0.000 0.909 62 G HN 0.381 nan 8.290 nan 0.000 0.599 63 A N 2.366 125.397 122.820 0.353 0.000 2.515 63 A HA 0.924 5.244 4.320 0.000 0.000 0.298 63 A C -0.284 177.138 177.584 -0.270 0.000 1.059 63 A CA -0.891 51.205 52.037 0.097 0.000 0.698 63 A CB 1.794 20.820 19.000 0.044 0.000 1.289 63 A HN 0.937 nan 8.150 nan 0.000 0.404 64 R N 1.815 121.811 120.500 -0.840 0.000 2.229 64 R HA 0.214 4.554 4.340 0.000 0.000 0.328 64 R C -0.905 175.114 176.300 -0.468 0.000 1.009 64 R CA -0.457 55.018 56.100 -1.042 0.000 0.864 64 R CB 0.690 29.997 30.300 -1.654 0.000 1.085 64 R HN 0.841 nan 8.270 nan 0.000 0.453 65 D N 3.788 124.008 120.400 -0.299 0.000 2.401 65 D HA -0.022 4.618 4.640 0.000 0.000 0.254 65 D C 0.768 176.971 176.300 -0.161 0.000 1.192 65 D CA 0.246 54.145 54.000 -0.168 0.000 0.885 65 D CB 1.371 42.110 40.800 -0.102 0.000 1.147 65 D HN 0.723 nan 8.370 nan 0.000 0.478 66 A N 4.572 127.316 122.820 -0.127 0.000 2.076 66 A HA -0.198 4.122 4.320 0.000 0.000 0.220 66 A C 1.627 179.168 177.584 -0.071 0.000 1.160 66 A CA 1.303 53.281 52.037 -0.099 0.000 0.653 66 A CB 0.063 19.019 19.000 -0.073 0.000 0.801 66 A HN 0.639 nan 8.150 nan 0.000 0.455 67 D N -1.171 119.192 120.400 -0.062 0.000 2.320 67 D HA -0.059 4.582 4.640 0.000 0.000 0.228 67 D C 2.267 178.543 176.300 -0.040 0.000 0.978 67 D CA 2.042 56.016 54.000 -0.043 0.000 0.905 67 D CB -0.589 40.191 40.800 -0.033 0.000 1.051 67 D HN 0.573 nan 8.370 nan 0.000 0.471 68 T N -1.088 113.439 114.554 -0.045 0.000 3.067 68 T HA -0.012 4.338 4.350 0.000 0.000 0.261 68 T C 0.891 175.571 174.700 -0.033 0.000 1.110 68 T CA 0.335 62.414 62.100 -0.034 0.000 1.113 68 T CB 0.209 69.056 68.868 -0.034 0.000 0.917 68 T HN -0.105 nan 8.240 nan 0.000 0.499 69 K N 0.243 120.601 120.400 -0.070 0.000 3.341 69 K HA -0.127 4.193 4.320 0.000 0.000 0.305 69 K C -0.056 176.501 176.600 -0.071 0.000 1.270 69 K CA 0.454 56.686 56.287 -0.091 0.000 0.897 69 K CB -2.774 29.714 32.500 -0.020 0.000 1.264 69 K HN 0.575 nan 8.250 nan 0.000 0.468 70 I N 0.421 120.964 120.570 -0.046 0.000 2.428 70 I HA 0.152 4.322 4.170 0.000 0.000 0.289 70 I C 0.571 176.713 176.117 0.041 0.000 1.019 70 I CA -0.569 60.783 61.300 0.087 0.000 1.351 70 I CB 0.447 38.471 38.000 0.040 0.000 1.412 70 I HN -0.030 nan 8.210 nan 0.000 0.513 71 W N 6.315 127.785 121.300 0.283 0.000 2.322 71 W HA 0.202 4.862 4.660 -0.001 0.000 0.307 71 W C 0.486 177.131 176.519 0.210 0.000 1.220 71 W CA -0.254 57.202 57.345 0.184 0.000 1.210 71 W CB 0.642 30.141 29.460 0.066 0.000 1.223 71 W HN 0.515 nan 8.180 nan 0.000 0.511 72 N N 2.005 120.904 118.700 0.332 0.000 2.566 72 N HA 0.744 5.484 4.740 0.000 0.000 0.299 72 N C 0.785 176.429 175.510 0.223 0.000 1.277 72 N CA 0.194 53.381 53.050 0.228 0.000 0.965 72 N CB -0.292 38.272 38.487 0.128 0.000 1.142 72 N HN 0.659 nan 8.380 nan 0.000 0.596 73 G N -0.637 108.242 108.800 0.131 0.000 2.598 73 G HA2 -0.332 3.628 3.960 0.000 0.000 0.269 73 G HA3 -0.332 3.628 3.960 0.000 0.000 0.269 73 G C 0.717 175.646 174.900 0.049 0.000 1.289 73 G CA 0.720 45.863 45.100 0.072 0.000 0.926 73 G HN 0.672 nan 8.290 nan 0.000 0.567 74 M N -0.680 118.918 119.600 -0.003 0.000 2.213 74 M HA -0.073 4.407 4.480 0.000 0.000 0.263 74 M C 2.767 179.048 176.300 -0.033 0.000 1.062 74 M CA 1.802 57.083 55.300 -0.032 0.000 1.105 74 M CB -0.411 32.151 32.600 -0.063 0.000 1.385 74 M HN 0.347 nan 8.290 nan 0.000 0.417 75 V N 0.066 119.979 119.914 -0.001 0.000 2.427 75 V HA -0.174 3.946 4.120 0.000 0.000 0.248 75 V C 2.544 178.561 176.094 -0.128 0.000 1.051 75 V CA 2.117 64.349 62.300 -0.114 0.000 1.048 75 V CB -1.530 30.228 31.823 -0.109 0.000 0.666 75 V HN 0.617 nan 8.190 nan 0.000 0.456 76 G N -0.393 108.450 108.800 0.072 0.000 2.418 76 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 76 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 76 G C 1.432 176.402 174.900 0.117 0.000 1.158 76 G CA 0.761 45.965 45.100 0.172 0.000 0.771 76 G HN 0.568 nan 8.290 nan 0.000 0.545 77 E N 0.088 120.334 120.200 0.077 0.000 2.160 77 E HA -0.066 4.284 4.350 0.000 0.000 0.195 77 E C 2.530 179.113 176.600 -0.028 0.000 0.991 77 E CA 0.544 56.975 56.400 0.051 0.000 0.810 77 E CB -0.148 29.559 29.700 0.011 0.000 0.742 77 E HN 0.432 nan 8.360 nan 0.000 0.466 78 L N 0.245 121.400 121.223 -0.114 0.000 2.068 78 L HA -0.114 4.226 4.340 0.000 0.000 0.204 78 L C 2.521 179.249 176.870 -0.236 0.000 1.076 78 L CA 0.471 55.206 54.840 -0.174 0.000 0.753 78 L CB -0.417 41.504 42.059 -0.229 0.000 0.910 78 L HN -0.006 nan 8.230 nan 0.000 0.439 79 V N -0.682 119.010 119.914 -0.371 0.000 2.324 79 V HA -0.312 3.808 4.120 0.000 0.000 0.250 79 V C 1.887 177.659 176.094 -0.536 0.000 1.060 79 V CA 1.892 63.856 62.300 -0.559 0.000 1.042 79 V CB -0.655 30.648 31.823 -0.866 0.000 0.650 79 V HN 0.372 nan 8.190 nan 0.000 0.450 80 Y N 0.239 120.518 120.300 -0.035 0.000 2.461 80 Y HA 0.448 4.998 4.550 0.001 0.000 0.277 80 Y C 1.774 177.658 175.900 -0.027 0.000 1.182 80 Y CA 0.005 58.097 58.100 -0.014 0.000 1.276 80 Y CB -0.477 37.989 38.460 0.011 0.000 1.087 80 Y HN 0.317 nan 8.280 nan 0.000 0.519 81 G N 0.576 109.384 108.800 0.014 0.000 2.246 81 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 81 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 81 G C 1.112 176.020 174.900 0.013 0.000 1.055 81 G CA 0.383 45.480 45.100 -0.004 0.000 0.851 81 G HN 0.253 nan 8.290 nan 0.000 0.500 82 K N -0.758 119.657 120.400 0.024 0.000 2.352 82 K HA 0.551 4.871 4.320 0.000 0.000 0.194 82 K C 1.127 177.722 176.600 -0.009 0.000 1.038 82 K CA 1.102 57.401 56.287 0.019 0.000 1.023 82 K CB 0.752 33.277 32.500 0.042 0.000 0.840 82 K HN 1.093 nan 8.250 nan 0.000 0.519 83 A N 0.789 123.591 122.820 -0.031 0.000 2.498 83 A HA 0.459 4.779 4.320 0.000 0.000 0.298 83 A C -0.412 177.124 177.584 -0.081 0.000 1.075 83 A CA -0.621 51.385 52.037 -0.051 0.000 0.714 83 A CB 1.224 20.192 19.000 -0.053 0.000 1.299 83 A HN -0.071 nan 8.150 nan 0.000 0.407 84 D N 0.073 120.414 120.400 -0.097 0.000 2.301 84 D HA 0.175 4.815 4.640 0.000 0.000 0.206 84 D C 0.206 176.413 176.300 -0.155 0.000 0.979 84 D CA 1.193 55.114 54.000 -0.133 0.000 0.874 84 D CB 0.730 41.431 40.800 -0.165 0.000 0.968 84 D HN 0.494 nan 8.370 nan 0.000 0.510 85 I N -0.411 120.076 120.570 -0.139 0.000 2.842 85 I HA 0.444 4.614 4.170 0.000 0.000 0.297 85 I C -2.079 173.978 176.117 -0.101 0.000 1.380 85 I CA -0.849 60.371 61.300 -0.133 0.000 1.018 85 I CB 2.166 40.076 38.000 -0.150 0.000 1.311 85 I HN -0.198 nan 8.210 nan 0.000 0.439 86 A N 7.951 130.716 122.820 -0.092 0.000 2.304 86 A HA 0.802 5.122 4.320 0.000 0.000 0.314 86 A C -1.103 176.468 177.584 -0.022 0.000 1.187 86 A CA -0.446 51.553 52.037 -0.064 0.000 0.810 86 A CB 0.721 19.680 19.000 -0.070 0.000 1.183 86 A HN 0.568 nan 8.150 nan 0.000 0.487 87 I N 2.448 122.998 120.570 -0.033 0.000 2.420 87 I HA 0.635 4.805 4.170 0.000 0.000 0.282 87 I C 0.220 176.323 176.117 -0.023 0.000 1.019 87 I CA 0.032 61.315 61.300 -0.028 0.000 1.130 87 I CB 1.357 39.300 38.000 -0.095 0.000 1.262 87 I HN 0.846 nan 8.210 nan 0.000 0.454 88 A N 7.715 130.564 122.820 0.050 0.000 2.438 88 A HA 0.647 4.967 4.320 0.000 0.000 0.301 88 A C -2.831 174.712 177.584 -0.067 0.000 1.101 88 A CA -0.791 51.239 52.037 -0.012 0.000 0.621 88 A CB 1.033 19.999 19.000 -0.056 0.000 1.350 88 A HN 0.374 nan 8.150 nan 0.000 0.496 89 P HA 0.318 nan 4.420 nan 0.000 0.230 89 P C -0.924 175.935 177.300 -0.734 0.000 1.791 89 P CA 0.265 62.559 63.100 -1.344 0.000 1.020 89 P CB -0.388 30.174 31.700 -1.897 0.000 1.977 90 L N 2.413 123.510 121.223 -0.209 0.000 2.265 90 L HA 0.373 4.714 4.340 0.000 0.000 0.289 90 L C -0.014 176.950 176.870 0.158 0.000 1.033 90 L CA -0.031 54.881 54.840 0.119 0.000 0.814 90 L CB 1.117 43.341 42.059 0.275 0.000 1.203 90 L HN -0.045 nan 8.230 nan 0.000 0.423 91 T N 5.984 120.602 114.554 0.106 0.000 2.884 91 T HA 0.372 4.722 4.350 0.000 0.000 0.298 91 T C 0.518 175.029 174.700 -0.315 0.000 0.998 91 T CA -0.047 62.032 62.100 -0.035 0.000 1.124 91 T CB 0.311 69.144 68.868 -0.059 0.000 0.931 91 T HN 0.420 nan 8.240 nan 0.000 0.531 92 I N 4.232 124.435 120.570 -0.612 0.000 2.436 92 I HA 0.202 4.372 4.170 0.000 0.000 0.289 92 I C 1.069 176.891 176.117 -0.491 0.000 1.083 92 I CA -0.089 60.566 61.300 -1.076 0.000 1.372 92 I CB 0.095 37.573 38.000 -0.870 0.000 1.408 92 I HN 0.735 nan 8.210 nan 0.000 0.516 93 T N 2.787 117.153 114.554 -0.314 0.000 2.916 93 T HA 0.328 4.678 4.350 0.000 0.000 0.292 93 T C 0.562 175.258 174.700 -0.007 0.000 1.055 93 T CA -0.902 61.141 62.100 -0.095 0.000 1.009 93 T CB 1.985 70.856 68.868 0.004 0.000 1.118 93 T HN 0.368 nan 8.240 nan 0.000 0.497 94 L N 2.610 123.840 121.223 0.011 0.000 1.990 94 L HA -0.082 4.258 4.340 0.000 0.000 0.213 94 L C 2.680 179.607 176.870 0.094 0.000 1.072 94 L CA 2.711 57.576 54.840 0.041 0.000 0.755 94 L CB -1.118 40.959 42.059 0.029 0.000 0.889 94 L HN 0.793 nan 8.230 nan 0.000 0.432 95 V N -2.210 117.785 119.914 0.135 0.000 2.392 95 V HA -0.258 3.862 4.120 0.000 0.000 0.249 95 V C 2.582 178.839 176.094 0.271 0.000 1.059 95 V CA 2.060 64.501 62.300 0.236 0.000 1.051 95 V CB -1.099 30.898 31.823 0.290 0.000 0.658 95 V HN 0.509 nan 8.190 nan 0.000 0.455 96 R N 0.260 120.889 120.500 0.214 0.000 2.075 96 R HA -0.054 4.286 4.340 0.000 0.000 0.226 96 R C 2.422 178.769 176.300 0.079 0.000 1.114 96 R CA 1.431 57.584 56.100 0.087 0.000 0.972 96 R CB -0.363 30.130 30.300 0.320 0.000 0.869 96 R HN 0.580 nan 8.270 nan 0.000 0.437 97 E N 1.259 121.588 120.200 0.216 0.000 2.267 97 E HA -0.186 4.164 4.350 0.000 0.000 0.197 97 E C 1.208 177.834 176.600 0.044 0.000 0.998 97 E CA 1.230 57.743 56.400 0.187 0.000 0.830 97 E CB 0.117 29.913 29.700 0.160 0.000 0.751 97 E HN 0.321 nan 8.360 nan 0.000 0.491 98 E N -0.960 119.258 120.200 0.030 0.000 2.285 98 E HA -0.090 4.260 4.350 0.000 0.000 0.194 98 E C 1.720 178.287 176.600 -0.056 0.000 0.997 98 E CA 1.116 57.524 56.400 0.013 0.000 0.845 98 E CB 0.389 30.131 29.700 0.071 0.000 0.782 98 E HN 0.372 nan 8.360 nan 0.000 0.491 99 V N -1.639 118.170 119.914 -0.175 0.000 3.570 99 V HA 0.269 4.389 4.120 0.000 0.000 0.257 99 V C 0.779 176.662 176.094 -0.353 0.000 1.272 99 V CA -0.252 61.862 62.300 -0.311 0.000 1.079 99 V CB -0.212 31.239 31.823 -0.619 0.000 0.829 99 V HN 0.111 nan 8.190 nan 0.000 0.454 100 I N -2.834 117.529 120.570 -0.346 0.000 3.264 100 I HA 0.740 4.910 4.170 0.000 0.000 0.315 100 I C -1.575 174.356 176.117 -0.311 0.000 1.154 100 I CA -0.853 60.224 61.300 -0.373 0.000 0.962 100 I CB 2.142 39.826 38.000 -0.526 0.000 1.265 100 I HN -0.201 nan 8.210 nan 0.000 0.463 101 D N 1.649 121.857 120.400 -0.320 0.000 2.168 101 D HA 0.545 5.185 4.640 0.000 0.000 0.246 101 D C -1.380 174.739 176.300 -0.301 0.000 1.050 101 D CA 0.257 54.135 54.000 -0.204 0.000 0.857 101 D CB 1.902 42.629 40.800 -0.122 0.000 1.169 101 D HN 0.279 nan 8.370 nan 0.000 0.453 102 F N 0.645 120.574 119.950 -0.034 0.000 2.495 102 F HA 0.239 4.765 4.527 -0.002 0.000 0.327 102 F C 1.050 176.854 175.800 0.007 0.000 1.103 102 F CA -0.791 57.203 58.000 -0.010 0.000 0.949 102 F CB 1.531 40.522 39.000 -0.016 0.000 1.142 102 F HN 0.127 nan 8.300 nan 0.000 0.457 103 S N 2.521 118.374 115.700 0.254 0.000 2.624 103 S HA 0.398 4.868 4.470 0.000 0.000 0.263 103 S C -0.053 174.639 174.600 0.154 0.000 1.287 103 S CA -1.054 57.246 58.200 0.166 0.000 0.990 103 S CB 0.635 63.937 63.200 0.170 0.000 0.950 103 S HN 0.386 nan 8.310 nan 0.000 0.561 104 K N 1.953 122.412 120.400 0.097 0.000 2.380 104 K HA 0.223 4.543 4.320 0.000 0.000 0.267 104 K C -2.260 174.376 176.600 0.061 0.000 0.990 104 K CA -1.668 54.650 56.287 0.053 0.000 0.946 104 K CB -0.453 32.068 32.500 0.036 0.000 0.937 104 K HN 0.555 nan 8.250 nan 0.000 0.491 105 P HA -0.064 nan 4.420 nan 0.000 0.265 105 P C 0.112 177.413 177.300 0.000 0.000 1.193 105 P CA 0.249 63.291 63.100 -0.097 0.000 0.765 105 P CB 0.131 31.716 31.700 -0.190 0.000 0.823 106 F N 1.044 121.034 119.950 0.067 0.000 2.721 106 F HA 0.518 5.045 4.527 -0.000 0.000 0.301 106 F C 0.546 176.407 175.800 0.102 0.000 1.096 106 F CA -0.511 57.550 58.000 0.102 0.000 1.308 106 F CB 0.193 39.291 39.000 0.164 0.000 1.086 106 F HN 0.135 nan 8.300 nan 0.000 0.587 107 M N 0.666 120.118 119.600 -0.246 0.000 2.365 107 M HA 0.458 4.938 4.480 0.000 0.000 0.288 107 M C -1.550 174.499 176.300 -0.420 0.000 1.152 107 M CA -0.265 54.902 55.300 -0.221 0.000 0.948 107 M CB 2.008 34.529 32.600 -0.131 0.000 1.729 107 M HN -0.094 nan 8.290 nan 0.000 0.487 108 S N 4.984 120.491 115.700 -0.323 0.000 2.617 108 S HA 0.893 5.363 4.470 0.000 0.000 0.283 108 S C -0.906 173.462 174.600 -0.387 0.000 1.189 108 S CA -0.771 57.224 58.200 -0.340 0.000 1.036 108 S CB 1.421 64.491 63.200 -0.217 0.000 1.014 108 S HN 0.597 nan 8.310 nan 0.000 0.522 109 L N -0.965 120.019 121.223 -0.398 0.000 2.963 109 L HA 1.035 5.375 4.340 0.000 0.000 0.273 109 L C -0.482 176.211 176.870 -0.295 0.000 1.078 109 L CA -0.741 53.890 54.840 -0.348 0.000 0.970 109 L CB 0.847 42.627 42.059 -0.465 0.000 1.564 109 L HN 0.822 nan 8.230 nan 0.000 0.381 110 G N -0.230 108.418 108.800 -0.253 0.000 2.547 110 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 110 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 110 G C -1.417 173.324 174.900 -0.265 0.000 1.471 110 G CA -0.798 44.138 45.100 -0.272 0.000 0.798 110 G HN 0.699 nan 8.290 nan 0.000 0.504 111 I N 1.588 121.933 120.570 -0.376 0.000 2.648 111 I HA 0.336 4.506 4.170 0.000 0.000 0.284 111 I C 0.930 176.908 176.117 -0.232 0.000 1.153 111 I CA 0.406 61.497 61.300 -0.348 0.000 1.426 111 I CB 1.060 38.705 38.000 -0.592 0.000 1.381 111 I HN 0.628 nan 8.210 nan 0.000 0.571 112 S N 6.205 121.819 115.700 -0.145 0.000 2.651 112 S HA 0.703 5.173 4.470 0.000 0.000 0.279 112 S C -0.785 173.778 174.600 -0.063 0.000 1.148 112 S CA -0.984 57.164 58.200 -0.086 0.000 0.837 112 S CB 1.803 64.972 63.200 -0.052 0.000 1.138 112 S HN 0.400 nan 8.310 nan 0.000 0.478 113 I N 1.643 122.191 120.570 -0.037 0.000 2.354 113 I HA 0.405 4.575 4.170 0.000 0.000 0.292 113 I C -0.232 175.887 176.117 0.004 0.000 0.989 113 I CA -0.470 60.811 61.300 -0.031 0.000 1.188 113 I CB 1.644 39.619 38.000 -0.042 0.000 1.342 113 I HN 0.615 nan 8.210 nan 0.000 0.457 114 M N 8.560 128.180 119.600 0.033 0.000 2.227 114 M HA 0.630 5.110 4.480 0.000 0.000 0.335 114 M C -1.119 175.232 176.300 0.084 0.000 1.053 114 M CA -0.509 54.845 55.300 0.090 0.000 0.973 114 M CB 1.339 34.048 32.600 0.182 0.000 1.623 114 M HN 0.641 nan 8.290 nan 0.000 0.434 115 I N 0.778 121.388 120.570 0.068 0.000 3.145 115 I HA 0.595 4.765 4.170 0.000 0.000 0.313 115 I C -1.208 174.949 176.117 0.067 0.000 1.122 115 I CA -1.187 60.148 61.300 0.058 0.000 0.987 115 I CB 2.075 40.091 38.000 0.027 0.000 1.236 115 I HN 0.686 nan 8.210 nan 0.000 0.453 116 K N 2.529 122.968 120.400 0.066 0.000 2.249 116 K HA 0.272 4.592 4.320 0.000 0.000 0.280 116 K C -0.397 176.229 176.600 0.043 0.000 1.033 116 K CA -0.447 55.875 56.287 0.059 0.000 0.946 116 K CB 0.809 33.346 32.500 0.061 0.000 1.005 116 K HN 0.558 nan 8.250 nan 0.000 0.469 117 K N 1.875 122.298 120.400 0.038 0.000 2.504 117 K HA -0.081 4.239 4.320 0.000 0.000 0.278 117 K C 0.767 177.383 176.600 0.026 0.000 1.025 117 K CA 1.306 57.611 56.287 0.030 0.000 1.093 117 K CB 0.248 32.764 32.500 0.027 0.000 0.873 117 K HN 0.975 nan 8.250 nan 0.000 0.483 118 G N 1.696 110.509 108.800 0.021 0.000 2.238 118 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 118 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 118 G C 0.275 175.185 174.900 0.017 0.000 0.996 118 G CA 0.119 45.230 45.100 0.018 0.000 0.632 118 G HN 0.736 nan 8.290 nan 0.000 0.503 119 T N 0.564 115.130 114.554 0.020 0.000 2.901 119 T HA 0.550 4.900 4.350 0.000 0.000 0.301 119 T C -1.974 172.730 174.700 0.007 0.000 1.012 119 T CA -0.817 61.293 62.100 0.016 0.000 1.135 119 T CB 1.479 70.359 68.868 0.021 0.000 0.936 119 T HN 0.020 nan 8.240 nan 0.000 0.539 120 P HA 0.364 nan 4.420 nan 0.000 0.231 120 P C -1.012 176.279 177.300 -0.015 0.000 1.756 120 P CA -0.174 62.923 63.100 -0.004 0.000 0.990 120 P CB -0.417 31.282 31.700 -0.003 0.000 1.973 121 I N 1.067 121.626 120.570 -0.019 0.000 2.534 121 I HA 0.272 4.442 4.170 0.000 0.000 0.288 121 I C 0.915 177.015 176.117 -0.028 0.000 1.077 121 I CA -0.667 60.612 61.300 -0.035 0.000 1.051 121 I CB 1.885 39.853 38.000 -0.053 0.000 1.234 121 I HN 0.048 nan 8.210 nan 0.000 0.425 122 E N 3.512 123.694 120.200 -0.030 0.000 2.641 122 E HA 0.465 4.815 4.350 0.000 0.000 0.224 122 E C 0.297 176.884 176.600 -0.021 0.000 0.951 122 E CA 0.557 56.945 56.400 -0.020 0.000 1.102 122 E CB 0.743 30.435 29.700 -0.015 0.000 1.091 122 E HN 0.738 nan 8.360 nan 0.000 0.507 123 S N -3.275 112.406 115.700 -0.032 0.000 2.643 123 S HA 0.651 5.121 4.470 0.000 0.000 0.266 123 S C 1.209 175.789 174.600 -0.034 0.000 1.130 123 S CA 0.111 58.300 58.200 -0.019 0.000 0.817 123 S CB 0.892 64.090 63.200 -0.005 0.000 1.107 123 S HN 0.928 nan 8.310 nan 0.000 0.471 124 A N 0.473 123.304 122.820 0.019 0.000 1.968 124 A HA 0.278 4.598 4.320 0.000 0.000 0.217 124 A C 2.227 179.814 177.584 0.006 0.000 1.169 124 A CA 2.047 54.108 52.037 0.040 0.000 0.638 124 A CB -1.878 17.280 19.000 0.264 0.000 0.812 124 A HN 1.410 nan 8.150 nan 0.000 0.446 125 E N 0.634 120.845 120.200 0.017 0.000 2.058 125 E HA -0.286 4.064 4.350 0.000 0.000 0.194 125 E C 1.605 178.175 176.600 -0.050 0.000 0.997 125 E CA 1.714 58.106 56.400 -0.013 0.000 0.801 125 E CB -0.973 nan 29.700 nan 0.000 0.746 125 E HN 0.640 nan 8.360 nan 0.000 0.450 126 D N 0.266 120.629 120.400 -0.062 0.000 2.104 126 D HA -0.103 4.537 4.640 0.000 0.000 0.194 126 D C 2.102 178.321 176.300 -0.134 0.000 0.994 126 D CA 1.099 55.051 54.000 -0.079 0.000 0.830 126 D CB -0.325 40.434 40.800 -0.069 0.000 0.959 126 D HN 0.434 nan 8.370 nan 0.000 0.452 127 L N 0.903 121.989 121.223 -0.229 0.000 1.994 127 L HA -0.194 4.146 4.340 0.000 0.000 0.208 127 L C 2.566 179.203 176.870 -0.389 0.000 1.071 127 L CA 1.558 56.128 54.840 -0.449 0.000 0.745 127 L CB -0.644 40.895 42.059 -0.867 0.000 0.892 127 L HN 0.099 nan 8.230 nan 0.000 0.431 128 S N -0.522 115.026 115.700 -0.254 0.000 2.419 128 S HA -0.206 4.264 4.470 0.000 0.000 0.235 128 S C 1.743 176.323 174.600 -0.034 0.000 1.019 128 S CA 1.016 59.177 58.200 -0.064 0.000 0.982 128 S CB -0.346 62.872 63.200 0.030 0.000 0.789 128 S HN 0.395 nan 8.310 nan 0.000 0.490 129 K N 1.028 121.395 120.400 -0.055 0.000 2.444 129 K HA 0.258 4.578 4.320 0.000 0.000 0.193 129 K C 1.033 177.614 176.600 -0.032 0.000 1.024 129 K CA 0.619 56.888 56.287 -0.031 0.000 1.077 129 K CB 0.102 32.584 32.500 -0.028 0.000 0.833 129 K HN 0.682 nan 8.250 nan 0.000 0.517 130 Q N -0.342 119.426 119.800 -0.054 0.000 2.683 130 Q HA 0.360 4.700 4.340 0.000 0.000 0.302 130 Q C 0.552 176.517 176.000 -0.058 0.000 1.042 130 Q CA -0.229 55.550 55.803 -0.039 0.000 0.773 130 Q CB 1.191 nan 28.738 nan 0.000 1.508 130 Q HN 0.168 nan 8.270 nan 0.000 0.459 131 T N -6.592 107.953 114.554 -0.015 0.000 3.028 131 T HA 0.304 4.654 4.350 0.000 0.000 0.262 131 T C 1.670 176.407 174.700 0.062 0.000 0.916 131 T CA 1.740 63.850 62.100 0.016 0.000 0.873 131 T CB -0.042 68.879 68.868 0.089 0.000 1.232 131 T HN 1.106 nan 8.240 nan 0.000 0.529 132 E N 1.944 122.170 120.200 0.043 0.000 2.118 132 E HA 0.132 4.482 4.350 0.000 0.000 0.195 132 E C 0.998 177.637 176.600 0.066 0.000 0.992 132 E CA 1.206 57.635 56.400 0.049 0.000 0.804 132 E CB -0.801 28.918 29.700 0.032 0.000 0.741 132 E HN 0.836 nan 8.360 nan 0.000 0.458 133 I N 0.984 121.592 120.570 0.063 0.000 2.306 133 I HA 0.507 4.677 4.170 0.000 0.000 0.288 133 I C 0.427 176.631 176.117 0.145 0.000 1.036 133 I CA -0.889 60.462 61.300 0.085 0.000 1.221 133 I CB 1.333 39.360 38.000 0.045 0.000 1.385 133 I HN 0.344 nan 8.210 nan 0.000 0.472 134 A N 7.175 130.104 122.820 0.182 0.000 2.386 134 A HA 0.556 4.876 4.320 0.000 0.000 0.248 134 A C -0.799 176.875 177.584 0.151 0.000 1.082 134 A CA 0.164 52.339 52.037 0.230 0.000 0.789 134 A CB 0.244 19.410 19.000 0.276 0.000 1.025 134 A HN 0.703 nan 8.150 nan 0.000 0.490 135 Y N -1.597 118.706 120.300 0.006 0.000 2.544 135 Y HA 0.766 5.315 4.550 -0.000 0.000 0.342 135 Y C 0.033 175.862 175.900 -0.118 0.000 1.062 135 Y CA -0.547 57.390 58.100 -0.273 0.000 1.023 135 Y CB 0.798 39.120 38.460 -0.231 0.000 1.308 135 Y HN 1.112 nan 8.280 nan 0.000 0.457 136 G N 0.240 108.990 108.800 -0.084 0.000 2.634 136 G HA2 0.654 4.614 3.960 0.000 0.000 0.309 136 G HA3 0.654 4.614 3.960 0.000 0.000 0.309 136 G C -1.240 173.758 174.900 0.162 0.000 1.299 136 G CA -0.370 44.687 45.100 -0.071 0.000 0.798 136 G HN 1.241 nan 8.290 nan 0.000 0.490 137 T N -3.464 111.268 114.554 0.296 0.000 2.778 137 T HA 0.668 5.018 4.350 0.000 0.000 0.293 137 T C -0.117 174.968 174.700 0.642 0.000 1.144 137 T CA -0.350 62.016 62.100 0.444 0.000 1.010 137 T CB 1.253 70.360 68.868 0.398 0.000 1.325 137 T HN 0.579 nan 8.240 nan 0.000 0.515 138 T N 1.766 116.642 114.554 0.537 0.000 2.926 138 T HA 0.134 4.484 4.350 0.000 0.000 0.307 138 T C 0.969 175.883 174.700 0.357 0.000 1.059 138 T CA -0.122 62.239 62.100 0.435 0.000 1.122 138 T CB 0.368 69.436 68.868 0.334 0.000 0.972 138 T HN 0.747 nan 8.240 nan 0.000 0.545 139 D N 0.952 121.503 120.400 0.252 0.000 2.403 139 D HA -0.047 4.594 4.640 0.000 0.000 0.227 139 D C 0.575 176.877 176.300 0.002 0.000 0.995 139 D CA 0.400 54.435 54.000 0.058 0.000 0.928 139 D CB 0.127 40.961 40.800 0.057 0.000 0.887 139 D HN 0.621 nan 8.370 nan 0.000 0.529 140 S N -2.637 113.114 115.700 0.084 0.000 2.615 140 S HA 0.693 5.163 4.470 0.000 0.000 0.269 140 S C -0.042 174.621 174.600 0.104 0.000 1.161 140 S CA -0.188 58.054 58.200 0.070 0.000 0.817 140 S CB 2.012 65.251 63.200 0.065 0.000 1.131 140 S HN 0.342 nan 8.310 nan 0.000 0.467 141 G N 0.681 109.532 108.800 0.085 0.000 2.479 141 G HA2 0.194 4.154 3.960 0.000 0.000 0.686 141 G HA3 0.194 4.154 3.960 0.000 0.000 0.686 141 G C 0.551 175.486 174.900 0.059 0.000 1.295 141 G CA 0.459 45.605 45.100 0.076 0.000 0.922 141 G HN 2.053 nan 8.290 nan 0.000 0.582 142 S N -1.435 114.276 115.700 0.019 0.000 2.399 142 S HA -0.099 4.371 4.470 0.000 0.000 0.231 142 S C 2.191 176.821 174.600 0.050 0.000 1.022 142 S CA 2.660 60.868 58.200 0.013 0.000 0.983 142 S CB -0.473 62.701 63.200 -0.044 0.000 0.803 142 S HN 1.164 nan 8.310 nan 0.000 0.480 143 T N 2.053 116.648 114.554 0.069 0.000 2.737 143 T HA -0.001 4.349 4.350 0.000 0.000 0.265 143 T C 1.774 176.682 174.700 0.347 0.000 1.038 143 T CA 1.511 63.697 62.100 0.143 0.000 1.144 143 T CB -0.294 68.646 68.868 0.121 0.000 0.866 143 T HN 0.566 nan 8.240 nan 0.000 0.434 144 K N 0.816 121.398 120.400 0.303 0.000 2.057 144 K HA -0.163 4.157 4.320 0.000 0.000 0.207 144 K C 2.324 179.009 176.600 0.141 0.000 1.049 144 K CA 1.446 57.942 56.287 0.348 0.000 0.931 144 K CB -0.061 32.589 32.500 0.249 0.000 0.714 144 K HN 0.087 nan 8.250 nan 0.000 0.440 145 E N 0.299 120.533 120.200 0.056 0.000 2.153 145 E HA -0.191 4.160 4.350 0.000 0.000 0.194 145 E C 1.602 178.143 176.600 -0.098 0.000 0.988 145 E CA 1.089 57.451 56.400 -0.063 0.000 0.811 145 E CB -0.377 29.309 29.700 -0.023 0.000 0.746 145 E HN 0.387 nan 8.360 nan 0.000 0.466 146 F N -0.284 119.568 119.950 -0.163 0.000 2.095 146 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 146 F C 1.690 177.277 175.800 -0.354 0.000 1.104 146 F CA 1.584 59.412 58.000 -0.288 0.000 1.232 146 F CB -0.495 38.255 39.000 -0.417 0.000 0.987 146 F HN 0.044 nan 8.300 nan 0.000 0.475 147 F N 0.516 120.367 119.950 -0.166 0.000 2.186 147 F HA -0.055 4.472 4.527 0.001 0.000 0.299 147 F C 2.724 178.091 175.800 -0.723 0.000 1.090 147 F CA 1.659 59.514 58.000 -0.241 0.000 1.307 147 F CB -0.857 38.282 39.000 0.231 0.000 1.019 147 F HN -0.116 nan 8.300 nan 0.000 0.489 148 R N 0.820 120.723 120.500 -0.995 0.000 2.091 148 R HA -0.194 4.146 4.340 0.000 0.000 0.238 148 R C 2.540 178.382 176.300 -0.764 0.000 1.136 148 R CA 1.893 57.042 56.100 -1.584 0.000 0.959 148 R CB -0.211 29.441 30.300 -1.081 0.000 0.856 148 R HN 0.255 nan 8.270 nan 0.000 0.437 149 R N 0.370 120.570 120.500 -0.501 0.000 2.210 149 R HA 0.093 4.433 4.340 0.000 0.000 0.203 149 R C 1.178 177.294 176.300 -0.307 0.000 1.010 149 R CA 0.736 56.640 56.100 -0.327 0.000 1.008 149 R CB -0.823 29.329 30.300 -0.247 0.000 0.923 149 R HN 0.274 nan 8.270 nan 0.000 0.469 150 S N 0.446 115.884 115.700 -0.437 0.000 2.563 150 S HA 0.337 4.807 4.470 0.000 0.000 0.294 150 S C 1.355 175.868 174.600 -0.146 0.000 1.279 150 S CA 0.711 58.688 58.200 -0.372 0.000 1.069 150 S CB 0.839 63.723 63.200 -0.527 0.000 0.828 150 S HN 0.744 nan 8.310 nan 0.000 0.497 151 K N 4.709 125.048 120.400 -0.102 0.000 2.353 151 K HA 0.282 4.602 4.320 0.000 0.000 0.195 151 K C 0.795 177.373 176.600 -0.037 0.000 1.031 151 K CA 0.129 56.387 56.287 -0.047 0.000 1.079 151 K CB -0.032 32.441 32.500 -0.045 0.000 0.857 151 K HN 0.797 nan 8.250 nan 0.000 0.535 152 I N 1.239 121.778 120.570 -0.052 0.000 2.588 152 I HA 0.370 4.540 4.170 0.000 0.000 0.283 152 I C 1.447 177.489 176.117 -0.126 0.000 1.119 152 I CA 0.428 61.660 61.300 -0.115 0.000 1.419 152 I CB 0.683 38.563 38.000 -0.201 0.000 1.394 152 I HN 0.292 nan 8.210 nan 0.000 0.562 153 A N 7.277 130.026 122.820 -0.117 0.000 1.882 153 A HA -0.220 4.100 4.320 0.000 0.000 0.220 153 A C 2.059 179.608 177.584 -0.058 0.000 1.253 153 A CA 2.918 54.913 52.037 -0.070 0.000 0.664 153 A CB -1.221 nan 19.000 nan 0.000 0.838 153 A HN 0.748 nan 8.150 nan 0.000 0.460 154 V N -1.004 118.802 119.914 -0.181 0.000 2.282 154 V HA -0.280 3.840 4.120 0.000 0.000 0.249 154 V C 2.397 178.575 176.094 0.140 0.000 1.057 154 V CA 2.344 64.578 62.300 -0.110 0.000 1.032 154 V CB -1.102 30.559 31.823 -0.270 0.000 0.645 154 V HN 0.553 nan 8.190 nan 0.000 0.447 155 F N 0.504 120.567 119.950 0.188 0.000 2.259 155 F HA -0.032 4.494 4.527 -0.001 0.000 0.298 155 F C 2.208 178.229 175.800 0.368 0.000 1.088 155 F CA 1.083 59.278 58.000 0.325 0.000 1.358 155 F CB -1.116 37.951 39.000 0.112 0.000 1.040 155 F HN 0.275 nan 8.300 nan 0.000 0.505 156 D N 0.578 121.198 120.400 0.368 0.000 2.144 156 D HA -0.120 4.520 4.640 0.000 0.000 0.200 156 D C 2.316 178.838 176.300 0.369 0.000 0.978 156 D CA 1.934 56.141 54.000 0.345 0.000 0.833 156 D CB 0.028 40.944 40.800 0.195 0.000 0.961 156 D HN 0.176 nan 8.370 nan 0.000 0.470 157 K N 0.209 120.780 120.400 0.285 0.000 2.057 157 K HA -0.049 4.271 4.320 0.000 0.000 0.206 157 K C 2.214 179.008 176.600 0.324 0.000 1.050 157 K CA 1.557 57.990 56.287 0.243 0.000 0.935 157 K CB -0.966 31.635 32.500 0.168 0.000 0.715 157 K HN 0.278 nan 8.250 nan 0.000 0.439 158 M N -1.145 118.710 119.600 0.424 0.000 2.117 158 M HA -0.070 4.410 4.480 0.000 0.000 0.262 158 M C 2.344 178.913 176.300 0.450 0.000 1.065 158 M CA 1.715 57.316 55.300 0.501 0.000 1.114 158 M CB -0.222 32.708 32.600 0.549 0.000 1.361 158 M HN 0.685 nan 8.290 nan 0.000 0.408 159 W N 1.162 122.646 121.300 0.307 0.000 2.355 159 W HA -0.196 4.465 4.660 0.002 0.000 0.309 159 W C 1.661 178.283 176.519 0.173 0.000 1.206 159 W CA 1.780 59.271 57.345 0.243 0.000 1.284 159 W CB -0.379 29.255 29.460 0.291 0.000 1.145 159 W HN 0.139 nan 8.180 nan 0.000 0.502 160 T N 0.419 114.992 114.554 0.033 0.000 2.788 160 T HA -0.303 4.047 4.350 0.000 0.000 0.268 160 T C 1.311 175.921 174.700 -0.150 0.000 1.044 160 T CA 1.964 63.983 62.100 -0.135 0.000 1.139 160 T CB -0.841 68.054 68.868 0.045 0.000 0.867 160 T HN 0.405 nan 8.240 nan 0.000 0.454 161 Y N 1.712 121.937 120.300 -0.126 0.000 2.133 161 Y HA -0.097 4.453 4.550 -0.000 0.000 0.287 161 Y C 2.283 177.994 175.900 -0.314 0.000 1.134 161 Y CA 1.302 59.296 58.100 -0.176 0.000 1.133 161 Y CB -0.479 37.905 38.460 -0.126 0.000 0.987 161 Y HN 0.082 nan 8.280 nan 0.000 0.502 162 M N 0.491 119.782 119.600 -0.514 0.000 2.080 162 M HA -0.253 4.227 4.480 0.000 0.000 0.260 162 M C 2.598 178.538 176.300 -0.600 0.000 1.068 162 M CA 2.456 57.319 55.300 -0.730 0.000 1.109 162 M CB -0.694 31.649 32.600 -0.427 0.000 1.342 162 M HN 0.395 nan 8.290 nan 0.000 0.405 163 R N 0.018 120.190 120.500 -0.547 0.000 2.120 163 R HA -0.061 4.279 4.340 0.000 0.000 0.234 163 R C 1.892 178.011 176.300 -0.303 0.000 1.123 163 R CA 2.207 58.044 56.100 -0.438 0.000 0.975 163 R CB -1.608 28.215 30.300 -0.795 0.000 0.866 163 R HN 0.482 nan 8.270 nan 0.000 0.446 164 S N -0.490 114.992 115.700 -0.363 0.000 2.492 164 S HA 0.438 4.908 4.470 0.000 0.000 0.218 164 S C 1.161 175.570 174.600 -0.318 0.000 1.016 164 S CA 0.071 58.105 58.200 -0.276 0.000 0.916 164 S CB 0.305 63.375 63.200 -0.215 0.000 0.791 164 S HN 0.902 nan 8.310 nan 0.000 0.513 165 A N 1.758 124.259 122.820 -0.533 0.000 2.531 165 A HA 0.391 4.712 4.320 0.000 0.000 0.236 165 A C 0.136 177.541 177.584 -0.298 0.000 1.062 165 A CA 0.396 52.108 52.037 -0.541 0.000 0.760 165 A CB 0.078 18.509 19.000 -0.949 0.000 0.995 165 A HN 0.247 nan 8.150 nan 0.000 0.501 166 E N 1.376 121.457 120.200 -0.198 0.000 2.290 166 E HA 0.581 4.931 4.350 0.000 0.000 0.274 166 E C -2.546 174.004 176.600 -0.084 0.000 0.889 166 E CA -1.220 55.108 56.400 -0.119 0.000 0.760 166 E CB 1.006 30.654 29.700 -0.088 0.000 1.206 166 E HN 0.615 nan 8.360 nan 0.000 0.419 167 P HA 0.130 nan 4.420 nan 0.000 0.270 167 P C -0.710 176.533 177.300 -0.094 0.000 1.223 167 P CA -0.439 62.620 63.100 -0.067 0.000 0.785 167 P CB 0.655 32.322 31.700 -0.056 0.000 0.923 168 S N 0.418 116.075 115.700 -0.071 0.000 2.573 168 S HA 0.002 4.472 4.470 0.000 0.000 0.297 168 S C 1.028 175.559 174.600 -0.116 0.000 1.280 168 S CA -0.187 57.973 58.200 -0.067 0.000 1.061 168 S CB -0.054 63.173 63.200 0.045 0.000 0.812 168 S HN 0.344 nan 8.310 nan 0.000 0.500 169 V N 3.283 123.037 119.914 -0.267 0.000 3.647 169 V HA 0.447 4.567 4.120 0.000 0.000 0.279 169 V C 0.114 176.096 176.094 -0.186 0.000 1.314 169 V CA -0.231 61.947 62.300 -0.203 0.000 1.125 169 V CB -1.170 30.456 31.823 -0.327 0.000 0.907 169 V HN 0.608 nan 8.190 nan 0.000 0.434 170 F N 1.590 121.587 119.950 0.079 0.000 2.377 170 F HA 0.709 5.236 4.527 -0.000 0.000 0.328 170 F C 0.312 176.165 175.800 0.089 0.000 1.094 170 F CA -0.768 57.306 58.000 0.123 0.000 1.093 170 F CB 1.682 40.733 39.000 0.086 0.000 1.214 170 F HN 0.039 nan 8.300 nan 0.000 0.518 171 V N -0.774 119.337 119.914 0.329 0.000 2.914 171 V HA 0.784 4.905 4.120 0.000 0.000 0.314 171 V C 0.508 176.704 176.094 0.169 0.000 1.084 171 V CA -0.815 61.582 62.300 0.161 0.000 0.963 171 V CB 0.998 32.855 31.823 0.056 0.000 1.025 171 V HN 0.817 nan 8.190 nan 0.000 0.432 172 R N 1.423 121.983 120.500 0.100 0.000 2.092 172 R HA 0.258 4.598 4.340 0.000 0.000 0.231 172 R C 1.214 177.580 176.300 0.109 0.000 1.119 172 R CA 1.945 58.101 56.100 0.094 0.000 0.970 172 R CB -1.095 29.240 30.300 0.058 0.000 0.864 172 R HN 1.391 nan 8.270 nan 0.000 0.440 173 T N -5.972 108.640 114.554 0.097 0.000 2.865 173 T HA 0.358 4.708 4.350 0.000 0.000 0.294 173 T C 0.986 175.760 174.700 0.123 0.000 1.119 173 T CA 0.205 62.374 62.100 0.116 0.000 1.007 173 T CB 1.626 70.544 68.868 0.083 0.000 1.225 173 T HN 0.062 nan 8.240 nan 0.000 0.515 174 T N 1.204 115.866 114.554 0.179 0.000 2.684 174 T HA -0.047 4.303 4.350 0.000 0.000 0.267 174 T C 2.403 177.146 174.700 0.072 0.000 1.036 174 T CA 1.740 63.979 62.100 0.231 0.000 1.148 174 T CB -0.932 68.092 68.868 0.260 0.000 0.863 174 T HN 0.861 nan 8.240 nan 0.000 0.436 175 A N 1.361 124.219 122.820 0.063 0.000 1.908 175 A HA -0.199 4.121 4.320 0.000 0.000 0.218 175 A C 2.236 179.796 177.584 -0.041 0.000 1.181 175 A CA 2.042 54.093 52.037 0.024 0.000 0.627 175 A CB -0.697 18.324 19.000 0.035 0.000 0.818 175 A HN 0.615 nan 8.150 nan 0.000 0.445 176 E N -0.779 119.389 120.200 -0.054 0.000 2.077 176 E HA -0.123 4.228 4.350 0.000 0.000 0.193 176 E C 2.107 178.578 176.600 -0.215 0.000 0.989 176 E CA 0.961 57.302 56.400 -0.098 0.000 0.800 176 E CB -0.390 29.274 29.700 -0.059 0.000 0.746 176 E HN 0.546 nan 8.360 nan 0.000 0.452 177 G N 0.386 108.953 108.800 -0.388 0.000 2.421 177 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 177 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 177 G C 1.634 176.195 174.900 -0.564 0.000 1.171 177 G CA 1.022 45.586 45.100 -0.893 0.000 0.775 177 G HN 0.229 nan 8.290 nan 0.000 0.543 178 V N 1.503 121.227 119.914 -0.316 0.000 2.427 178 V HA -0.071 4.049 4.120 0.000 0.000 0.248 178 V C 3.283 179.361 176.094 -0.027 0.000 1.051 178 V CA 1.821 64.092 62.300 -0.049 0.000 1.048 178 V CB -0.815 31.034 31.823 0.043 0.000 0.666 178 V HN 0.473 nan 8.190 nan 0.000 0.456 179 A N 0.265 123.047 122.820 -0.063 0.000 1.902 179 A HA -0.255 4.065 4.320 0.000 0.000 0.217 179 A C 2.414 179.964 177.584 -0.057 0.000 1.181 179 A CA 2.067 54.076 52.037 -0.047 0.000 0.623 179 A CB -0.561 18.406 19.000 -0.055 0.000 0.818 179 A HN 0.478 nan 8.150 nan 0.000 0.443 180 R N -0.472 119.958 120.500 -0.117 0.000 2.081 180 R HA -0.100 4.240 4.340 0.000 0.000 0.235 180 R C 1.939 178.242 176.300 0.005 0.000 1.131 180 R CA 1.699 57.696 56.100 -0.172 0.000 0.960 180 R CB -0.422 29.589 30.300 -0.481 0.000 0.856 180 R HN 0.305 nan 8.270 nan 0.000 0.436 181 V N 0.853 120.857 119.914 0.149 0.000 2.295 181 V HA -0.259 3.861 4.120 0.000 0.000 0.246 181 V C 2.343 178.507 176.094 0.117 0.000 1.049 181 V CA 2.086 64.525 62.300 0.231 0.000 1.024 181 V CB -0.480 31.469 31.823 0.210 0.000 0.648 181 V HN 0.385 nan 8.190 nan 0.000 0.447 182 R N 0.275 120.815 120.500 0.067 0.000 2.152 182 R HA -0.104 4.236 4.340 0.000 0.000 0.232 182 R C 2.277 178.595 176.300 0.029 0.000 1.117 182 R CA 1.676 57.802 56.100 0.043 0.000 0.981 182 R CB -0.295 30.021 30.300 0.026 0.000 0.870 182 R HN 0.577 nan 8.270 nan 0.000 0.451 183 K N -0.085 120.325 120.400 0.016 0.000 2.353 183 K HA 0.151 4.471 4.320 0.000 0.000 0.195 183 K C 1.367 177.974 176.600 0.012 0.000 1.031 183 K CA 0.440 56.730 56.287 0.004 0.000 1.079 183 K CB 0.416 32.905 32.500 -0.018 0.000 0.857 183 K HN 0.022 nan 8.250 nan 0.000 0.535 184 S N 0.647 116.369 115.700 0.036 0.000 2.671 184 S HA 0.273 4.743 4.470 0.000 0.000 0.220 184 S C 1.166 175.804 174.600 0.063 0.000 0.951 184 S CA 0.566 58.799 58.200 0.055 0.000 0.932 184 S CB -0.198 63.070 63.200 0.113 0.000 0.777 184 S HN 0.876 nan 8.310 nan 0.000 0.508 185 K N 0.717 121.146 120.400 0.049 0.000 3.078 185 K HA -0.168 4.152 4.320 0.000 0.000 0.261 185 K C 1.187 177.818 176.600 0.052 0.000 0.947 185 K CA 1.341 57.654 56.287 0.043 0.000 0.702 185 K CB -2.904 29.615 32.500 0.032 0.000 1.318 185 K HN 1.460 nan 8.250 nan 0.000 0.473 186 G N -3.377 105.464 108.800 0.068 0.000 2.179 186 G HA2 0.100 4.061 3.960 0.000 0.000 0.260 186 G HA3 0.100 4.061 3.960 0.000 0.000 0.260 186 G C 1.050 175.998 174.900 0.080 0.000 0.977 186 G CA 1.448 46.588 45.100 0.067 0.000 0.641 186 G HN 2.194 nan 8.290 nan 0.000 0.533 187 K N -1.172 119.291 120.400 0.104 0.000 2.417 187 K HA 0.651 4.971 4.320 0.000 0.000 0.196 187 K C 0.109 176.832 176.600 0.205 0.000 1.023 187 K CA 0.731 57.090 56.287 0.120 0.000 1.122 187 K CB 0.193 32.752 32.500 0.098 0.000 0.850 187 K HN 1.196 nan 8.250 nan 0.000 0.521 188 Y N -0.373 119.965 120.300 0.062 0.000 2.396 188 Y HA 0.544 5.094 4.550 0.000 0.000 0.332 188 Y C -0.825 175.142 175.900 0.111 0.000 1.034 188 Y CA -1.806 56.344 58.100 0.084 0.000 1.057 188 Y CB 1.776 40.269 38.460 0.055 0.000 1.220 188 Y HN 0.101 nan 8.280 nan 0.000 0.440 189 A N 5.148 127.702 122.820 -0.442 0.000 2.337 189 A HA 0.628 4.948 4.320 0.000 0.000 0.329 189 A C -2.357 174.954 177.584 -0.455 0.000 1.146 189 A CA -0.545 51.329 52.037 -0.271 0.000 0.800 189 A CB 0.698 19.618 19.000 -0.133 0.000 1.220 189 A HN 0.685 nan 8.150 nan 0.000 0.472 190 Y N 2.222 122.367 120.300 -0.258 0.000 2.335 190 Y HA 0.608 5.158 4.550 0.001 0.000 0.338 190 Y C -1.050 174.851 175.900 0.001 0.000 0.977 190 Y CA -1.230 56.809 58.100 -0.101 0.000 1.114 190 Y CB 1.261 39.791 38.460 0.116 0.000 1.182 190 Y HN 0.558 nan 8.280 nan 0.000 0.463 191 L N 8.095 129.139 121.223 -0.298 0.000 2.264 191 L HA 0.616 4.957 4.340 0.000 0.000 0.289 191 L C -0.573 175.995 176.870 -0.503 0.000 1.044 191 L CA -0.382 54.305 54.840 -0.255 0.000 0.807 191 L CB 0.782 42.835 42.059 -0.010 0.000 1.192 191 L HN 0.719 nan 8.230 nan 0.000 0.425 192 L N -0.304 120.704 121.223 -0.359 0.000 2.765 192 L HA 0.581 4.921 4.340 0.000 0.000 0.263 192 L C -0.952 175.844 176.870 -0.123 0.000 1.068 192 L CA -1.134 53.536 54.840 -0.284 0.000 0.903 192 L CB 1.696 43.542 42.059 -0.355 0.000 1.512 192 L HN 0.353 nan 8.230 nan 0.000 0.404 193 E N 0.831 120.998 120.200 -0.054 0.000 2.414 193 E HA 0.035 4.385 4.350 0.000 0.000 0.263 193 E C 0.881 177.495 176.600 0.024 0.000 1.000 193 E CA 0.539 56.922 56.400 -0.027 0.000 0.914 193 E CB 1.171 30.900 29.700 0.048 0.000 0.948 193 E HN 0.742 nan 8.360 nan 0.000 0.444 194 S N 1.952 117.641 115.700 -0.018 0.000 2.383 194 S HA -0.249 4.221 4.470 0.000 0.000 0.229 194 S C 1.959 176.635 174.600 0.128 0.000 1.030 194 S CA 1.814 60.028 58.200 0.023 0.000 1.002 194 S CB -0.779 62.398 63.200 -0.039 0.000 0.829 194 S HN 0.715 nan 8.310 nan 0.000 0.467 195 T N 0.338 114.989 114.554 0.161 0.000 2.652 195 T HA -0.044 4.306 4.350 0.000 0.000 0.267 195 T C 1.852 176.875 174.700 0.539 0.000 1.039 195 T CA 1.425 63.741 62.100 0.359 0.000 1.153 195 T CB -0.514 68.632 68.868 0.463 0.000 0.863 195 T HN 0.169 nan 8.240 nan 0.000 0.428 196 M N 1.857 121.692 119.600 0.392 0.000 2.175 196 M HA 0.020 4.500 4.480 0.000 0.000 0.264 196 M C 2.271 178.752 176.300 0.301 0.000 1.063 196 M CA 1.054 56.549 55.300 0.326 0.000 1.119 196 M CB -1.486 31.275 32.600 0.269 0.000 1.377 196 M HN 0.296 nan 8.290 nan 0.000 0.415 197 N N 0.813 119.658 118.700 0.240 0.000 2.043 197 N HA -0.184 4.556 4.740 0.000 0.000 0.193 197 N C 1.491 177.133 175.510 0.221 0.000 1.037 197 N CA 1.722 54.889 53.050 0.194 0.000 0.851 197 N CB -0.137 38.427 38.487 0.129 0.000 1.027 197 N HN 0.442 nan 8.380 nan 0.000 0.422 198 E N -1.214 119.159 120.200 0.288 0.000 2.110 198 E HA -0.216 4.134 4.350 0.000 0.000 0.193 198 E C 1.708 178.531 176.600 0.371 0.000 0.988 198 E CA 0.963 57.576 56.400 0.355 0.000 0.804 198 E CB -0.237 29.718 29.700 0.425 0.000 0.745 198 E HN 0.458 nan 8.360 nan 0.000 0.458 199 Y N 1.307 121.729 120.300 0.203 0.000 2.114 199 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 199 Y C 1.956 177.810 175.900 -0.077 0.000 1.143 199 Y CA 1.267 59.263 58.100 -0.172 0.000 1.135 199 Y CB -0.088 38.085 38.460 -0.478 0.000 0.980 199 Y HN -0.030 nan 8.280 nan 0.000 0.499 200 I N 0.842 121.384 120.570 -0.046 0.000 2.286 200 I HA -0.265 3.905 4.170 0.000 0.000 0.248 200 I C 2.380 178.453 176.117 -0.073 0.000 1.115 200 I CA 1.700 62.938 61.300 -0.102 0.000 1.392 200 I CB -1.442 36.598 38.000 0.067 0.000 1.065 200 I HN 0.424 nan 8.210 nan 0.000 0.418 201 E N 0.590 120.800 120.200 0.017 0.000 2.265 201 E HA -0.210 4.140 4.350 0.000 0.000 0.196 201 E C 1.538 178.151 176.600 0.021 0.000 0.996 201 E CA 0.811 57.239 56.400 0.046 0.000 0.832 201 E CB 0.237 30.001 29.700 0.107 0.000 0.756 201 E HN 0.434 nan 8.360 nan 0.000 0.491 202 Q N 0.253 120.036 119.800 -0.028 0.000 2.320 202 Q HA 0.127 4.467 4.340 0.000 0.000 0.201 202 Q C -0.137 175.788 176.000 -0.124 0.000 0.910 202 Q CA 0.270 56.054 55.803 -0.032 0.000 0.946 202 Q CB 0.665 29.402 28.738 -0.002 0.000 1.062 202 Q HN 0.193 nan 8.270 nan 0.000 0.503 203 R N 0.401 120.798 120.500 -0.172 0.000 2.803 203 R HA 0.441 4.781 4.340 0.000 0.000 0.276 203 R C -0.230 176.015 176.300 -0.091 0.000 0.978 203 R CA -0.848 55.147 56.100 -0.174 0.000 0.939 203 R CB 1.675 31.796 30.300 -0.298 0.000 1.179 203 R HN -0.101 nan 8.270 nan 0.000 0.472 204 K N 2.213 122.573 120.400 -0.066 0.000 2.469 204 K HA 0.020 4.340 4.320 0.000 0.000 0.274 204 K C -1.416 175.165 176.600 -0.031 0.000 0.983 204 K CA -0.753 55.513 56.287 -0.035 0.000 0.974 204 K CB 0.408 32.893 32.500 -0.025 0.000 0.913 204 K HN 0.375 nan 8.250 nan 0.000 0.493 205 P HA 0.066 nan 4.420 nan 0.000 0.255 205 P C -0.707 176.592 177.300 -0.002 0.000 1.301 205 P CA 0.029 63.125 63.100 -0.007 0.000 0.817 205 P CB -0.356 31.344 31.700 -0.000 0.000 1.259 206 c N 0.971 119.567 118.600 -0.006 0.000 4.350 206 c HA -0.108 4.462 4.570 0.000 0.000 0.302 206 c C 1.066 175.164 174.090 0.014 0.000 1.390 206 c CA 0.777 57.108 56.329 0.004 0.000 2.016 206 c CB -3.252 39.261 42.510 0.005 0.000 1.271 206 c HN 0.500 nan 8.230 nan 0.000 0.760 207 D N -0.295 120.115 120.400 0.017 0.000 2.431 207 D HA 0.173 4.813 4.640 0.000 0.000 0.213 207 D C 0.511 176.832 176.300 0.036 0.000 1.130 207 D CA 0.803 54.817 54.000 0.025 0.000 0.834 207 D CB 0.126 40.940 40.800 0.023 0.000 0.985 207 D HN 0.721 nan 8.370 nan 0.000 0.504 208 T N -1.750 112.828 114.554 0.040 0.000 2.924 208 T HA 0.721 5.071 4.350 0.000 0.000 0.291 208 T C -0.052 174.682 174.700 0.056 0.000 1.045 208 T CA -0.994 61.140 62.100 0.056 0.000 1.015 208 T CB 2.381 71.293 68.868 0.072 0.000 1.103 208 T HN 0.242 nan 8.240 nan 0.000 0.496 209 M N 0.065 119.702 119.600 0.061 0.000 2.520 209 M HA 0.590 5.070 4.480 0.000 0.000 0.280 209 M C -1.522 174.815 176.300 0.061 0.000 1.232 209 M CA -1.007 54.328 55.300 0.059 0.000 0.892 209 M CB 2.452 35.079 32.600 0.045 0.000 1.728 209 M HN 0.700 nan 8.290 nan 0.000 0.475 210 K N 2.712 123.150 120.400 0.063 0.000 2.258 210 K HA 0.629 4.949 4.320 0.000 0.000 0.284 210 K C -1.213 175.406 176.600 0.032 0.000 1.051 210 K CA -0.594 55.725 56.287 0.054 0.000 0.923 210 K CB 1.140 33.681 32.500 0.067 0.000 1.046 210 K HN 0.708 nan 8.250 nan 0.000 0.474 211 V N 0.828 120.752 119.914 0.017 0.000 2.656 211 V HA 0.860 4.980 4.120 0.000 0.000 0.307 211 V C 0.178 176.270 176.094 -0.003 0.000 1.051 211 V CA 0.110 62.414 62.300 0.006 0.000 0.893 211 V CB 0.656 32.480 31.823 0.001 0.000 0.999 211 V HN 1.105 nan 8.190 nan 0.000 0.426 212 G N 2.652 111.450 108.800 -0.003 0.000 2.741 212 G HA2 0.310 4.270 3.960 0.000 0.000 0.222 212 G HA3 0.310 4.270 3.960 0.000 0.000 0.222 212 G C 0.233 175.129 174.900 -0.007 0.000 1.364 212 G CA -0.004 45.093 45.100 -0.005 0.000 0.866 212 G HN 2.114 nan 8.290 nan 0.000 0.555 213 G N -0.528 108.269 108.800 -0.005 0.000 2.528 213 G HA2 0.537 4.497 3.960 0.000 0.000 0.289 213 G HA3 0.537 4.497 3.960 0.000 0.000 0.289 213 G C 0.107 174.995 174.900 -0.021 0.000 1.192 213 G CA -0.077 45.016 45.100 -0.012 0.000 0.921 213 G HN 0.815 nan 8.290 nan 0.000 0.512 214 N N -0.789 117.883 118.700 -0.046 0.000 2.444 214 N HA 0.117 4.857 4.740 0.000 0.000 0.255 214 N C 1.069 176.528 175.510 -0.085 0.000 1.255 214 N CA -0.610 52.386 53.050 -0.088 0.000 0.933 214 N CB 1.484 39.896 38.487 -0.126 0.000 1.143 214 N HN 0.142 nan 8.380 nan 0.000 0.453 215 L N 0.040 121.153 121.223 -0.183 0.000 2.418 215 L HA 0.060 4.400 4.340 0.000 0.000 0.218 215 L C 0.467 177.194 176.870 -0.239 0.000 1.125 215 L CA 1.084 55.797 54.840 -0.213 0.000 0.835 215 L CB -0.570 41.135 42.059 -0.589 0.000 0.953 215 L HN 0.659 nan 8.230 nan 0.000 0.454 216 D N -3.746 116.459 120.400 -0.326 0.000 2.643 216 D HA 0.386 5.026 4.640 0.000 0.000 0.283 216 D C -0.910 175.260 176.300 -0.217 0.000 1.242 216 D CA -0.677 53.168 54.000 -0.257 0.000 0.863 216 D CB 1.174 41.712 40.800 -0.437 0.000 1.382 216 D HN -0.262 nan 8.370 nan 0.000 0.444 217 S N -0.741 114.857 115.700 -0.171 0.000 2.594 217 S HA 0.711 5.181 4.470 0.000 0.000 0.296 217 S C -0.600 173.888 174.600 -0.187 0.000 1.124 217 S CA -0.933 57.164 58.200 -0.170 0.000 1.011 217 S CB 1.401 64.528 63.200 -0.122 0.000 1.016 217 S HN 0.673 nan 8.310 nan 0.000 0.485 218 K N 0.749 121.006 120.400 -0.238 0.000 2.454 218 K HA 0.842 5.162 4.320 0.000 0.000 0.279 218 K C -0.759 175.637 176.600 -0.339 0.000 1.020 218 K CA -1.267 54.864 56.287 -0.260 0.000 0.850 218 K CB 1.074 33.418 32.500 -0.259 0.000 1.529 218 K HN 0.664 nan 8.250 nan 0.000 0.390 219 G N -0.066 108.507 108.800 -0.378 0.000 2.704 219 G HA2 0.544 4.504 3.960 0.000 0.000 0.293 219 G HA3 0.544 4.504 3.960 0.000 0.000 0.293 219 G C -1.938 172.668 174.900 -0.489 0.000 1.421 219 G CA -0.648 44.163 45.100 -0.482 0.000 0.870 219 G HN 0.296 nan 8.290 nan 0.000 0.492 220 Y N -0.169 119.794 120.300 -0.562 0.000 2.301 220 Y HA 0.663 5.213 4.550 -0.000 0.000 0.325 220 Y C 0.992 176.451 175.900 -0.735 0.000 1.203 220 Y CA -0.531 57.175 58.100 -0.657 0.000 1.255 220 Y CB 1.897 39.824 38.460 -0.889 0.000 1.232 220 Y HN 0.715 nan 8.280 nan 0.000 0.501 221 G N 1.762 110.523 108.800 -0.065 0.000 2.660 221 G HA2 0.617 4.577 3.960 0.000 0.000 0.294 221 G HA3 0.617 4.577 3.960 0.000 0.000 0.294 221 G C -1.451 173.810 174.900 0.601 0.000 1.369 221 G CA -0.986 44.267 45.100 0.254 0.000 0.912 221 G HN 0.549 nan 8.290 nan 0.000 0.479 222 I N 1.271 122.166 120.570 0.543 0.000 2.441 222 I HA 0.448 4.618 4.170 0.000 0.000 0.287 222 I C 0.762 176.979 176.117 0.166 0.000 1.049 222 I CA -0.276 61.217 61.300 0.321 0.000 1.381 222 I CB 1.482 39.593 38.000 0.185 0.000 1.409 222 I HN 0.527 nan 8.210 nan 0.000 0.523 223 A N 4.924 127.730 122.820 -0.022 0.000 2.340 223 A HA 0.885 5.205 4.320 0.000 0.000 0.331 223 A C -0.178 177.258 177.584 -0.247 0.000 1.140 223 A CA -0.404 51.434 52.037 -0.332 0.000 0.801 223 A CB 1.375 19.972 19.000 -0.672 0.000 1.234 223 A HN 0.732 nan 8.150 nan 0.000 0.469 224 T N -0.448 113.938 114.554 -0.281 0.000 2.883 224 T HA 0.777 5.127 4.350 0.000 0.000 0.301 224 T C -3.214 171.344 174.700 -0.235 0.000 1.158 224 T CA -1.869 60.104 62.100 -0.211 0.000 1.007 224 T CB 1.759 70.537 68.868 -0.149 0.000 1.186 224 T HN 0.443 nan 8.240 nan 0.000 0.499 225 P HA 0.217 nan 4.420 nan 0.000 0.269 225 P C -0.493 176.704 177.300 -0.170 0.000 1.215 225 P CA -0.442 62.538 63.100 -0.200 0.000 0.780 225 P CB 0.500 32.102 31.700 -0.163 0.000 0.898 226 K N 1.261 121.559 120.400 -0.171 0.000 2.484 226 K HA 0.253 4.573 4.320 0.000 0.000 0.280 226 K C 1.447 177.990 176.600 -0.096 0.000 1.013 226 K CA 1.631 57.840 56.287 -0.130 0.000 1.029 226 K CB -1.119 31.306 32.500 -0.125 0.000 0.902 226 K HN 0.790 nan 8.250 nan 0.000 0.481 227 G N 2.127 110.881 108.800 -0.076 0.000 2.155 227 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 227 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 227 G C 0.155 175.020 174.900 -0.058 0.000 0.983 227 G CA 0.582 45.648 45.100 -0.057 0.000 0.676 227 G HN 0.748 nan 8.290 nan 0.000 0.528 228 S N 0.203 115.859 115.700 -0.073 0.000 2.549 228 S HA 0.455 4.925 4.470 0.000 0.000 0.283 228 S C 1.990 176.556 174.600 -0.056 0.000 1.320 228 S CA 0.861 59.017 58.200 -0.074 0.000 1.058 228 S CB 0.813 63.955 63.200 -0.097 0.000 0.882 228 S HN 1.464 nan 8.310 nan 0.000 0.498 229 S N 5.130 120.800 115.700 -0.050 0.000 2.447 229 S HA -0.048 4.422 4.470 0.000 0.000 0.233 229 S C 1.727 176.311 174.600 -0.028 0.000 1.006 229 S CA 0.630 58.810 58.200 -0.033 0.000 0.957 229 S CB -0.490 62.693 63.200 -0.027 0.000 0.773 229 S HN 0.744 nan 8.310 nan 0.000 0.507 230 L N 1.271 122.464 121.223 -0.049 0.000 2.217 230 L HA 0.080 4.420 4.340 0.000 0.000 0.211 230 L C 2.833 179.693 176.870 -0.016 0.000 1.107 230 L CA 0.717 55.533 54.840 -0.041 0.000 0.783 230 L CB -1.129 40.862 42.059 -0.114 0.000 0.919 230 L HN 0.529 nan 8.230 nan 0.000 0.442 231 G N 0.607 109.388 108.800 -0.032 0.000 2.553 231 G HA2 -0.440 3.520 3.960 0.000 0.000 0.218 231 G HA3 -0.440 3.520 3.960 0.000 0.000 0.218 231 G C 1.288 176.192 174.900 0.007 0.000 1.195 231 G CA 1.421 46.509 45.100 -0.020 0.000 0.779 231 G HN 0.411 nan 8.290 nan 0.000 0.577 232 N N 1.301 120.006 118.700 0.008 0.000 2.036 232 N HA -0.064 4.676 4.740 0.000 0.000 0.195 232 N C 2.417 177.946 175.510 0.031 0.000 1.037 232 N CA 2.344 55.404 53.050 0.018 0.000 0.855 232 N CB -0.612 37.883 38.487 0.014 0.000 1.033 232 N HN 0.305 nan 8.380 nan 0.000 0.423 233 A N -0.009 122.836 122.820 0.041 0.000 1.908 233 A HA -0.088 4.232 4.320 0.000 0.000 0.218 233 A C 2.501 180.125 177.584 0.067 0.000 1.181 233 A CA 1.843 53.916 52.037 0.060 0.000 0.627 233 A CB -1.010 18.043 19.000 0.087 0.000 0.818 233 A HN 0.210 nan 8.150 nan 0.000 0.445 234 V N 0.808 120.767 119.914 0.074 0.000 2.343 234 V HA -0.271 3.849 4.120 0.000 0.000 0.247 234 V C 2.441 178.568 176.094 0.054 0.000 1.051 234 V CA 2.361 64.706 62.300 0.076 0.000 1.036 234 V CB -1.132 30.735 31.823 0.073 0.000 0.654 234 V HN 0.767 nan 8.190 nan 0.000 0.451 235 N N 0.352 119.083 118.700 0.050 0.000 2.084 235 N HA -0.130 4.610 4.740 0.000 0.000 0.190 235 N C 1.683 177.213 175.510 0.034 0.000 1.030 235 N CA 1.612 54.693 53.050 0.051 0.000 0.849 235 N CB -0.292 38.222 38.487 0.045 0.000 1.012 235 N HN 0.432 nan 8.380 nan 0.000 0.423 236 L N -0.292 120.947 121.223 0.026 0.000 2.131 236 L HA -0.074 4.266 4.340 0.000 0.000 0.210 236 L C 2.406 179.268 176.870 -0.012 0.000 1.092 236 L CA 1.124 55.972 54.840 0.013 0.000 0.759 236 L CB -0.698 41.373 42.059 0.020 0.000 0.903 236 L HN 0.250 nan 8.230 nan 0.000 0.435 237 A N -0.123 122.687 122.820 -0.017 0.000 1.902 237 A HA -0.133 4.187 4.320 0.000 0.000 0.217 237 A C 2.348 179.858 177.584 -0.124 0.000 1.181 237 A CA 1.640 53.620 52.037 -0.094 0.000 0.623 237 A CB -0.724 18.245 19.000 -0.051 0.000 0.818 237 A HN 0.186 nan 8.150 nan 0.000 0.443 238 V N 0.211 120.103 119.914 -0.035 0.000 2.295 238 V HA -0.267 3.853 4.120 0.000 0.000 0.246 238 V C 2.579 178.673 176.094 0.000 0.000 1.049 238 V CA 1.975 64.278 62.300 0.006 0.000 1.024 238 V CB -0.824 31.056 31.823 0.094 0.000 0.648 238 V HN 0.572 nan 8.190 nan 0.000 0.447 239 L N -0.265 120.959 121.223 0.002 0.000 2.012 239 L HA -0.251 4.089 4.340 0.000 0.000 0.210 239 L C 2.613 179.469 176.870 -0.025 0.000 1.073 239 L CA 2.100 56.940 54.840 -0.000 0.000 0.748 239 L CB -0.642 41.419 42.059 0.004 0.000 0.891 239 L HN 0.318 nan 8.230 nan 0.000 0.431 240 K N 0.541 120.906 120.400 -0.059 0.000 2.026 240 K HA -0.174 4.146 4.320 0.000 0.000 0.208 240 K C 2.169 178.704 176.600 -0.109 0.000 1.048 240 K CA 1.270 57.507 56.287 -0.083 0.000 0.929 240 K CB -0.093 32.334 32.500 -0.122 0.000 0.713 240 K HN 0.205 nan 8.250 nan 0.000 0.439 241 L N 0.969 122.089 121.223 -0.172 0.000 2.079 241 L HA -0.223 4.117 4.340 0.000 0.000 0.210 241 L C 2.355 179.204 176.870 -0.034 0.000 1.081 241 L CA 1.281 56.039 54.840 -0.137 0.000 0.752 241 L CB -0.599 41.369 42.059 -0.152 0.000 0.896 241 L HN 0.347 nan 8.230 nan 0.000 0.433 242 N N 0.428 119.123 118.700 -0.008 0.000 2.106 242 N HA -0.192 4.548 4.740 0.000 0.000 0.188 242 N C 1.738 177.257 175.510 0.015 0.000 1.029 242 N CA 1.413 54.478 53.050 0.025 0.000 0.848 242 N CB 0.032 38.541 38.487 0.038 0.000 1.007 242 N HN 0.243 nan 8.380 nan 0.000 0.423 243 E N -0.878 119.324 120.200 0.003 0.000 2.204 243 E HA -0.185 4.165 4.350 0.000 0.000 0.195 243 E C 1.777 178.382 176.600 0.009 0.000 0.990 243 E CA 1.348 57.751 56.400 0.005 0.000 0.821 243 E CB -0.172 29.529 29.700 0.001 0.000 0.750 243 E HN 0.644 nan 8.360 nan 0.000 0.477 244 Q N 0.072 119.876 119.800 0.007 0.000 2.444 244 Q HA 0.204 4.544 4.340 0.000 0.000 0.206 244 Q C 1.558 177.573 176.000 0.025 0.000 0.948 244 Q CA 0.814 56.627 55.803 0.018 0.000 0.946 244 Q CB -0.236 28.516 28.738 0.023 0.000 1.027 244 Q HN 0.437 nan 8.270 nan 0.000 0.513 245 G N -0.343 108.473 108.800 0.027 0.000 2.184 245 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 245 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 245 G C 1.019 175.949 174.900 0.050 0.000 0.975 245 G CA 0.772 45.895 45.100 0.038 0.000 0.642 245 G HN 0.950 nan 8.290 nan 0.000 0.536 246 L N 0.383 121.632 121.223 0.043 0.000 2.093 246 L HA 0.233 4.573 4.340 0.000 0.000 0.208 246 L C 2.674 179.585 176.870 0.069 0.000 1.085 246 L CA 2.304 57.173 54.840 0.048 0.000 0.755 246 L CB -0.454 41.623 42.059 0.029 0.000 0.904 246 L HN 0.415 nan 8.230 nan 0.000 0.435 247 L N -0.858 120.414 121.223 0.081 0.000 2.093 247 L HA -0.177 4.163 4.340 0.000 0.000 0.208 247 L C 2.201 179.187 176.870 0.194 0.000 1.085 247 L CA 1.179 56.108 54.840 0.149 0.000 0.755 247 L CB -0.823 41.341 42.059 0.174 0.000 0.904 247 L HN 0.266 nan 8.230 nan 0.000 0.435 248 D N 0.604 121.085 120.400 0.135 0.000 2.144 248 D HA -0.159 4.481 4.640 0.000 0.000 0.200 248 D C 2.429 178.825 176.300 0.160 0.000 0.978 248 D CA 1.769 55.848 54.000 0.132 0.000 0.833 248 D CB 0.020 40.871 40.800 0.085 0.000 0.961 248 D HN 0.284 nan 8.370 nan 0.000 0.470 249 K N 1.117 121.598 120.400 0.135 0.000 2.057 249 K HA -0.062 4.258 4.320 0.000 0.000 0.207 249 K C 2.303 179.014 176.600 0.184 0.000 1.049 249 K CA 0.752 57.119 56.287 0.132 0.000 0.931 249 K CB -1.174 31.381 32.500 0.091 0.000 0.714 249 K HN 0.167 nan 8.250 nan 0.000 0.440 250 L N -0.201 121.152 121.223 0.217 0.000 2.046 250 L HA -0.205 4.135 4.340 0.000 0.000 0.208 250 L C 2.882 180.113 176.870 0.602 0.000 1.077 250 L CA 1.959 56.993 54.840 0.323 0.000 0.747 250 L CB -0.116 42.013 42.059 0.117 0.000 0.896 250 L HN 0.450 nan 8.230 nan 0.000 0.432 251 K N 0.306 121.031 120.400 0.540 0.000 2.057 251 K HA -0.169 4.152 4.320 0.000 0.000 0.207 251 K C 1.794 178.643 176.600 0.415 0.000 1.049 251 K CA 1.543 58.060 56.287 0.384 0.000 0.931 251 K CB -0.140 32.380 32.500 0.035 0.000 0.714 251 K HN 0.216 nan 8.250 nan 0.000 0.440 252 N N 0.939 119.855 118.700 0.360 0.000 2.166 252 N HA -0.181 4.559 4.740 0.000 0.000 0.186 252 N C 1.528 177.195 175.510 0.261 0.000 1.019 252 N CA 1.273 54.549 53.050 0.376 0.000 0.856 252 N CB -0.222 38.436 38.487 0.284 0.000 0.993 252 N HN 0.370 nan 8.380 nan 0.000 0.426 253 K N 0.037 120.548 120.400 0.184 0.000 2.002 253 K HA -0.139 4.181 4.320 0.000 0.000 0.209 253 K C 1.527 178.033 176.600 -0.156 0.000 1.048 253 K CA 1.333 57.584 56.287 -0.061 0.000 0.930 253 K CB -0.183 32.196 32.500 -0.202 0.000 0.714 253 K HN 0.168 nan 8.250 nan 0.000 0.438 254 W N -0.982 120.512 121.300 0.323 0.000 2.863 254 W HA 0.064 4.724 4.660 0.000 0.000 0.258 254 W C 1.828 178.433 176.519 0.144 0.000 1.298 254 W CA -0.460 57.029 57.345 0.241 0.000 1.451 254 W CB 0.124 29.753 29.460 0.283 0.000 1.107 254 W HN 0.220 nan 8.180 nan 0.000 0.641 255 W N -2.545 118.784 121.300 0.049 0.000 3.227 255 W HA -0.005 4.655 4.660 0.001 0.000 0.246 255 W C 1.494 177.777 176.519 -0.393 0.000 1.007 255 W CA 0.517 57.708 57.345 -0.258 0.000 1.925 255 W CB -0.776 28.205 29.460 -0.800 0.000 1.062 255 W HN -0.181 nan 8.180 nan 0.000 0.649 256 Y N 0.774 121.295 120.300 0.369 0.000 2.436 256 Y HA -0.009 4.541 4.550 -0.000 0.000 0.288 256 Y C 1.995 177.961 175.900 0.109 0.000 1.112 256 Y CA 0.469 58.688 58.100 0.198 0.000 1.220 256 Y CB -0.917 37.643 38.460 0.166 0.000 1.073 256 Y HN -0.168 nan 8.280 nan 0.000 0.552 257 D N 0.495 121.009 120.400 0.191 0.000 2.149 257 D HA -0.054 4.586 4.640 0.000 0.000 0.201 257 D C 2.109 178.432 176.300 0.039 0.000 0.972 257 D CA 1.673 55.728 54.000 0.092 0.000 0.835 257 D CB -0.081 40.741 40.800 0.037 0.000 0.966 257 D HN 0.403 nan 8.370 nan 0.000 0.476 258 K N 1.160 121.570 120.400 0.016 0.000 2.404 258 K HA 0.264 4.584 4.320 0.000 0.000 0.194 258 K C 1.290 177.886 176.600 -0.007 0.000 1.023 258 K CA 0.440 56.719 56.287 -0.013 0.000 1.094 258 K CB -0.667 nan 32.500 nan 0.000 0.841 258 K HN 0.186 nan 8.250 nan 0.000 0.523 259 G N 2.824 111.636 108.800 0.020 0.000 2.230 259 G HA2 0.104 4.064 3.960 0.000 0.000 0.282 259 G HA3 0.104 4.064 3.960 0.000 0.000 0.282 259 G C 0.420 175.315 174.900 -0.008 0.000 0.999 259 G CA 0.274 45.374 45.100 0.000 0.000 1.326 259 G HN 0.774 nan 8.290 nan 0.000 0.397 260 E N 1.209 121.382 120.200 -0.044 0.000 2.441 260 E HA 0.121 4.471 4.350 0.000 0.000 0.210 260 E C 0.431 177.017 176.600 -0.023 0.000 1.306 260 E CA -0.578 55.803 56.400 -0.031 0.000 1.307 260 E CB -0.281 29.393 29.700 -0.042 0.000 1.297 260 E HN 0.262 nan 8.360 nan 0.000 0.440 261 c N 0.000 118.595 118.600 -0.009 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.329 56.329 0.001 0.000 1.963 261 c CB 0.000 42.513 42.510 0.005 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568