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 1my0_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.616 176.600 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 32.501 32.500 0.002 0.000 1.064 5 T N 1.419 115.992 114.554 0.031 0.000 2.853 5 T HA 0.169 4.520 4.350 0.001 0.000 0.298 5 T C -0.055 174.658 174.700 0.022 0.000 0.978 5 T CA -0.404 61.727 62.100 0.052 0.000 1.152 5 T CB 0.212 69.103 68.868 0.037 0.000 0.914 5 T HN 0.228 nan 8.240 nan 0.000 0.539 6 V N 4.980 124.910 119.914 0.026 0.000 2.488 6 V HA 0.122 4.243 4.120 0.001 0.000 0.277 6 V C 0.491 176.595 176.094 0.016 0.000 1.046 6 V CA -0.585 61.668 62.300 -0.079 0.000 0.986 6 V CB 1.189 32.795 31.823 -0.362 0.000 0.989 6 V HN 0.668 nan 8.190 nan 0.000 0.475 7 V N 6.683 126.585 119.914 -0.019 0.000 2.405 7 V HA 0.187 4.307 4.120 0.001 0.000 0.264 7 V C 0.164 176.259 176.094 0.001 0.000 1.048 7 V CA -0.201 62.105 62.300 0.009 0.000 0.966 7 V CB 1.257 33.074 31.823 -0.009 0.000 1.015 7 V HN 0.615 nan 8.190 nan 0.000 0.477 8 V N 4.535 124.479 119.914 0.050 0.000 2.394 8 V HA 0.350 4.470 4.120 0.001 0.000 0.282 8 V C 0.469 176.558 176.094 -0.007 0.000 1.031 8 V CA -0.202 62.114 62.300 0.026 0.000 0.881 8 V CB 1.716 33.590 31.823 0.086 0.000 0.982 8 V HN 0.893 nan 8.190 nan 0.000 0.451 9 T N 3.767 118.297 114.554 -0.040 0.000 2.837 9 T HA 0.623 4.973 4.350 0.001 0.000 0.285 9 T C -0.244 174.404 174.700 -0.086 0.000 0.984 9 T CA 0.046 62.109 62.100 -0.062 0.000 1.049 9 T CB 1.336 70.167 68.868 -0.062 0.000 0.947 9 T HN 0.934 nan 8.240 nan 0.000 0.472 10 T N 3.353 117.833 114.554 -0.122 0.000 2.671 10 T HA 0.683 5.033 4.350 0.001 0.000 0.300 10 T C -1.732 172.849 174.700 -0.200 0.000 1.238 10 T CA -0.665 61.342 62.100 -0.154 0.000 1.020 10 T CB 1.179 69.953 68.868 -0.156 0.000 1.503 10 T HN 0.680 nan 8.240 nan 0.000 0.497 11 I N 1.378 121.813 120.570 -0.225 0.000 2.730 11 I HA 0.544 4.715 4.170 0.001 0.000 0.298 11 I C -1.115 174.892 176.117 -0.184 0.000 1.089 11 I CA -1.297 59.854 61.300 -0.248 0.000 1.041 11 I CB 1.712 39.460 38.000 -0.420 0.000 1.235 11 I HN 0.583 nan 8.210 nan 0.000 0.423 12 L N 6.081 127.216 121.223 -0.147 0.000 2.433 12 L HA 0.285 4.625 4.340 0.001 0.000 0.284 12 L C -0.661 176.184 176.870 -0.041 0.000 1.120 12 L CA 0.364 55.148 54.840 -0.094 0.000 0.879 12 L CB -0.150 41.871 42.059 -0.063 0.000 1.232 12 L HN 0.497 nan 8.230 nan 0.000 0.454 13 E N 2.132 122.324 120.200 -0.013 0.000 2.361 13 E HA 0.246 4.597 4.350 0.001 0.000 0.270 13 E C -1.047 175.567 176.600 0.023 0.000 0.911 13 E CA -0.305 56.132 56.400 0.062 0.000 0.818 13 E CB 1.374 31.162 29.700 0.146 0.000 1.332 13 E HN 0.362 nan 8.360 nan 0.000 0.402 14 S N 5.515 121.180 115.700 -0.059 0.000 2.564 14 S HA 0.226 4.696 4.470 0.001 0.000 0.278 14 S C -1.809 172.402 174.600 -0.649 0.000 1.333 14 S CA -0.747 57.288 58.200 -0.274 0.000 1.048 14 S CB 0.880 64.011 63.200 -0.115 0.000 0.900 14 S HN 0.515 nan 8.310 nan 0.000 0.505 15 P HA 0.164 nan 4.420 nan 0.000 0.263 15 P C 0.012 176.790 177.300 -0.870 0.000 1.448 15 P CA 0.029 62.497 63.100 -1.053 0.000 0.983 15 P CB 0.015 30.890 31.700 -1.376 0.000 1.481 16 Y N 0.369 120.413 120.300 -0.426 0.000 2.133 16 Y HA -0.021 4.529 4.550 0.001 0.000 0.287 16 Y C 1.440 177.168 175.900 -0.287 0.000 1.134 16 Y CA 1.179 59.127 58.100 -0.253 0.000 1.133 16 Y CB -0.266 38.121 38.460 -0.122 0.000 0.987 16 Y HN -0.248 nan 8.280 nan 0.000 0.502 17 V N 1.183 121.035 119.914 -0.104 0.000 2.655 17 V HA 0.366 4.486 4.120 0.001 0.000 0.301 17 V C -0.734 175.293 176.094 -0.112 0.000 1.082 17 V CA -0.881 61.334 62.300 -0.142 0.000 0.899 17 V CB 1.627 33.355 31.823 -0.159 0.000 1.014 17 V HN 0.072 nan 8.190 nan 0.000 0.429 18 M N 4.369 123.928 119.600 -0.068 0.000 2.484 18 M HA 0.618 5.098 4.480 0.001 0.000 0.289 18 M C -0.771 175.592 176.300 0.105 0.000 1.206 18 M CA -0.556 54.743 55.300 -0.002 0.000 0.892 18 M CB 2.724 35.305 32.600 -0.033 0.000 1.712 18 M HN 0.397 nan 8.290 nan 0.000 0.462 19 M N 1.966 121.603 119.600 0.061 0.000 2.217 19 M HA 0.275 4.755 4.480 0.001 0.000 0.354 19 M C -0.006 176.304 176.300 0.017 0.000 1.225 19 M CA 0.057 55.339 55.300 -0.029 0.000 1.137 19 M CB 0.666 33.025 32.600 -0.401 0.000 1.576 19 M HN 0.542 nan 8.290 nan 0.000 0.461 20 K N 1.667 122.114 120.400 0.078 0.000 2.286 20 K HA -0.012 4.309 4.320 0.001 0.000 0.256 20 K C 0.958 177.701 176.600 0.238 0.000 0.999 20 K CA 0.005 56.376 56.287 0.140 0.000 0.908 20 K CB 0.586 33.151 32.500 0.109 0.000 0.981 20 K HN 0.541 nan 8.250 nan 0.000 0.500 21 K N 1.514 122.013 120.400 0.165 0.000 2.063 21 K HA -0.184 4.136 4.320 0.001 0.000 0.208 21 K C 0.948 177.602 176.600 0.089 0.000 1.048 21 K CA 1.899 58.273 56.287 0.145 0.000 0.928 21 K CB 0.006 32.556 32.500 0.082 0.000 0.713 21 K HN 0.612 nan 8.250 nan 0.000 0.442 22 N N 0.845 119.564 118.700 0.033 0.000 2.376 22 N HA -0.072 4.668 4.740 0.001 0.000 0.249 22 N C 1.011 176.444 175.510 -0.129 0.000 1.140 22 N CA -0.039 52.964 53.050 -0.079 0.000 0.870 22 N CB -0.408 38.055 38.487 -0.040 0.000 1.124 22 N HN 0.429 nan 8.380 nan 0.000 0.505 23 H N -0.175 118.870 119.070 -0.041 0.000 2.426 23 H HA -0.071 4.485 4.556 0.000 0.000 0.298 23 H C 0.886 176.168 175.328 -0.077 0.000 1.107 23 H CA 0.950 56.948 56.048 -0.084 0.000 1.298 23 H CB -0.123 29.574 29.762 -0.108 0.000 1.377 23 H HN 0.176 nan 8.280 nan 0.000 0.519 24 E N 0.674 120.574 120.200 -0.500 0.000 2.209 24 E HA -0.089 4.261 4.350 0.001 0.000 0.196 24 E C 1.543 178.065 176.600 -0.129 0.000 0.993 24 E CA 0.632 56.876 56.400 -0.260 0.000 0.819 24 E CB 0.081 29.604 29.700 -0.296 0.000 0.745 24 E HN 0.477 nan 8.360 nan 0.000 0.477 25 M N 0.081 119.609 119.600 -0.120 0.000 2.383 25 M HA 0.211 4.691 4.480 0.001 0.000 0.247 25 M C 0.408 176.675 176.300 -0.055 0.000 1.117 25 M CA 0.078 55.334 55.300 -0.073 0.000 0.995 25 M CB 0.043 32.604 32.600 -0.065 0.000 1.480 25 M HN -0.121 nan 8.290 nan 0.000 0.485 26 L N 0.731 121.919 121.223 -0.058 0.000 2.313 26 L HA 0.477 4.817 4.340 0.001 0.000 0.268 26 L C -0.138 176.697 176.870 -0.060 0.000 1.010 26 L CA -0.891 53.918 54.840 -0.052 0.000 0.814 26 L CB 1.654 43.681 42.059 -0.052 0.000 1.304 26 L HN 0.074 nan 8.230 nan 0.000 0.441 27 E N -0.218 119.947 120.200 -0.058 0.000 2.369 27 E HA 0.748 5.099 4.350 0.001 0.000 0.270 27 E C 0.163 176.727 176.600 -0.061 0.000 0.909 27 E CA -0.221 56.145 56.400 -0.055 0.000 0.775 27 E CB 1.233 30.911 29.700 -0.036 0.000 1.270 27 E HN 0.751 nan 8.360 nan 0.000 0.445 28 G N 1.978 110.751 108.800 -0.046 0.000 2.594 28 G HA2 -0.417 3.543 3.960 0.001 0.000 0.297 28 G HA3 -0.417 3.543 3.960 0.001 0.000 0.297 28 G C 0.567 175.463 174.900 -0.007 0.000 1.273 28 G CA 0.454 45.541 45.100 -0.021 0.000 0.974 28 G HN 0.619 nan 8.290 nan 0.000 0.552 29 N N 0.974 119.684 118.700 0.016 0.000 2.443 29 N HA -0.042 4.698 4.740 0.001 0.000 0.184 29 N C 1.901 177.452 175.510 0.069 0.000 1.037 29 N CA 1.489 54.602 53.050 0.104 0.000 0.896 29 N CB -0.258 38.233 38.487 0.007 0.000 0.959 29 N HN 0.685 nan 8.380 nan 0.000 0.442 30 E N 1.496 121.686 120.200 -0.016 0.000 2.268 30 E HA -0.046 4.305 4.350 0.001 0.000 0.195 30 E C 1.488 178.040 176.600 -0.080 0.000 0.995 30 E CA 0.751 57.138 56.400 -0.022 0.000 0.836 30 E CB 0.045 29.728 29.700 -0.028 0.000 0.763 30 E HN 0.277 nan 8.360 nan 0.000 0.491 31 R N -0.945 119.408 120.500 -0.244 0.000 2.237 31 R HA -0.036 4.305 4.340 0.001 0.000 0.219 31 R C -0.028 175.990 176.300 -0.471 0.000 1.080 31 R CA 0.674 56.522 56.100 -0.420 0.000 0.995 31 R CB -0.066 29.804 30.300 -0.717 0.000 0.875 31 R HN 0.177 nan 8.270 nan 0.000 0.462 32 Y N 0.213 120.534 120.300 0.034 0.000 2.567 32 Y HA 0.345 4.896 4.550 0.000 0.000 0.333 32 Y C 0.133 176.045 175.900 0.020 0.000 1.106 32 Y CA -1.552 56.554 58.100 0.010 0.000 1.157 32 Y CB 1.271 39.725 38.460 -0.010 0.000 1.277 32 Y HN -0.025 nan 8.280 nan 0.000 0.490 33 E N -0.038 120.255 120.200 0.156 0.000 2.412 33 E HA 0.794 5.145 4.350 0.001 0.000 0.279 33 E C -0.827 175.602 176.600 -0.285 0.000 0.984 33 E CA -1.129 55.306 56.400 0.058 0.000 0.788 33 E CB 2.535 32.363 29.700 0.214 0.000 1.277 33 E HN 0.945 nan 8.360 nan 0.000 0.455 34 G N 0.236 108.577 108.800 -0.765 0.000 2.368 34 G HA2 -0.085 3.875 3.960 0.001 0.000 0.302 34 G HA3 -0.085 3.875 3.960 0.001 0.000 0.302 34 G C -0.686 173.455 174.900 -1.266 0.000 1.329 34 G CA -0.303 43.885 45.100 -1.520 0.000 0.935 34 G HN 0.599 nan 8.290 nan 0.000 0.590 35 Y N -0.007 119.480 120.300 -1.355 0.000 2.128 35 Y HA -0.117 4.433 4.550 0.000 0.000 0.284 35 Y C 2.963 178.767 175.900 -0.159 0.000 1.154 35 Y CA 3.049 60.840 58.100 -0.516 0.000 1.149 35 Y CB -0.476 37.892 38.460 -0.153 0.000 0.976 35 Y HN 0.544 nan 8.280 nan 0.000 0.505 36 C N -0.963 118.453 119.300 0.194 0.000 2.446 36 C HA -0.074 4.386 4.460 0.001 0.000 0.279 36 C C 2.788 177.750 174.990 -0.048 0.000 1.366 36 C CA 0.843 59.923 59.018 0.104 0.000 1.763 36 C CB -1.166 26.652 27.740 0.131 0.000 1.929 36 C HN 0.502 nan 8.230 nan 0.000 0.509 37 V N 1.149 121.018 119.914 -0.075 0.000 2.358 37 V HA -0.173 3.948 4.120 0.001 0.000 0.246 37 V C 2.088 178.184 176.094 0.004 0.000 1.047 37 V CA 2.132 64.424 62.300 -0.013 0.000 1.035 37 V CB -0.605 31.221 31.823 0.006 0.000 0.658 37 V HN 0.451 nan 8.190 nan 0.000 0.452 38 D N -0.111 120.277 120.400 -0.020 0.000 2.117 38 D HA -0.117 4.523 4.640 0.001 0.000 0.198 38 D C 1.939 178.187 176.300 -0.087 0.000 0.982 38 D CA 0.947 54.955 54.000 0.012 0.000 0.828 38 D CB -0.279 40.584 40.800 0.105 0.000 0.967 38 D HN 0.319 nan 8.370 nan 0.000 0.464 39 L N 1.058 122.167 121.223 -0.190 0.000 2.046 39 L HA -0.060 4.280 4.340 0.001 0.000 0.208 39 L C 2.094 178.851 176.870 -0.189 0.000 1.077 39 L CA 1.725 56.425 54.840 -0.234 0.000 0.747 39 L CB -0.873 40.990 42.059 -0.326 0.000 0.896 39 L HN -0.025 nan 8.230 nan 0.000 0.432 40 A N -0.531 122.177 122.820 -0.185 0.000 1.933 40 A HA -0.118 4.203 4.320 0.001 0.000 0.218 40 A C 2.448 179.789 177.584 -0.404 0.000 1.175 40 A CA 1.877 53.739 52.037 -0.290 0.000 0.628 40 A CB -1.137 17.705 19.000 -0.263 0.000 0.814 40 A HN 0.585 nan 8.150 nan 0.000 0.444 41 A N -0.556 122.157 122.820 -0.180 0.000 1.898 41 A HA -0.129 4.191 4.320 0.001 0.000 0.216 41 A C 1.977 179.491 177.584 -0.118 0.000 1.181 41 A CA 1.607 53.606 52.037 -0.064 0.000 0.620 41 A CB -0.410 18.631 19.000 0.070 0.000 0.819 41 A HN 0.458 nan 8.150 nan 0.000 0.442 42 E N 0.021 120.168 120.200 -0.090 0.000 2.051 42 E HA -0.162 4.188 4.350 0.001 0.000 0.192 42 E C 1.999 178.593 176.600 -0.009 0.000 0.991 42 E CA 1.265 57.653 56.400 -0.020 0.000 0.799 42 E CB -0.396 29.309 29.700 0.009 0.000 0.748 42 E HN 0.734 nan 8.360 nan 0.000 0.449 43 I N 1.018 121.521 120.570 -0.111 0.000 2.252 43 I HA -0.229 3.942 4.170 0.001 0.000 0.245 43 I C 2.492 178.384 176.117 -0.375 0.000 1.102 43 I CA 1.052 62.276 61.300 -0.126 0.000 1.385 43 I CB -0.327 37.618 38.000 -0.091 0.000 1.064 43 I HN -0.015 nan 8.210 nan 0.000 0.414 44 A N 0.546 122.974 122.820 -0.653 0.000 1.972 44 A HA -0.242 4.078 4.320 0.001 0.000 0.219 44 A C 2.382 179.542 177.584 -0.707 0.000 1.169 44 A CA 1.758 53.045 52.037 -1.250 0.000 0.635 44 A CB -0.456 18.046 19.000 -0.830 0.000 0.810 44 A HN 0.373 nan 8.150 nan 0.000 0.446 45 K N -1.311 118.858 120.400 -0.386 0.000 2.062 45 K HA -0.136 4.184 4.320 0.001 0.000 0.205 45 K C 1.806 178.210 176.600 -0.326 0.000 1.051 45 K CA 1.194 57.294 56.287 -0.311 0.000 0.941 45 K CB -0.256 32.065 32.500 -0.300 0.000 0.719 45 K HN 0.605 nan 8.250 nan 0.000 0.440 46 H N -0.940 118.028 119.070 -0.169 0.000 2.529 46 H HA 0.004 4.560 4.556 0.001 0.000 0.277 46 H C 1.471 176.747 175.328 -0.087 0.000 0.999 46 H CA 0.995 56.981 56.048 -0.102 0.000 1.256 46 H CB 0.253 29.969 29.762 -0.075 0.000 1.402 46 H HN 0.295 nan 8.280 nan 0.000 0.566 47 C N -0.232 119.033 119.300 -0.058 0.000 3.038 47 C HA 0.311 4.771 4.460 0.001 0.000 0.279 47 C C 1.466 176.469 174.990 0.021 0.000 1.276 47 C CA 0.276 59.312 59.018 0.030 0.000 1.697 47 C CB -0.435 27.411 27.740 0.177 0.000 2.032 47 C HN 0.715 nan 8.230 nan 0.000 0.636 48 G N 2.378 111.103 108.800 -0.126 0.000 2.359 48 G HA2 -0.228 3.733 3.960 0.001 0.000 0.298 48 G HA3 -0.228 3.733 3.960 0.001 0.000 0.298 48 G C -0.430 174.506 174.900 0.059 0.000 1.030 48 G CA 0.757 45.821 45.100 -0.061 0.000 1.149 48 G HN 0.818 nan 8.290 nan 0.000 0.512 49 F N -1.925 118.055 119.950 0.051 0.000 2.626 49 F HA 0.865 5.392 4.527 0.000 0.000 0.311 49 F C -0.365 175.520 175.800 0.141 0.000 1.088 49 F CA -2.605 55.438 58.000 0.072 0.000 0.949 49 F CB 1.205 40.239 39.000 0.058 0.000 1.322 49 F HN -0.043 nan 8.300 nan 0.000 0.461 50 K N 1.790 122.465 120.400 0.458 0.000 2.118 50 K HA 0.417 4.737 4.320 0.001 0.000 0.267 50 K C -1.357 175.536 176.600 0.489 0.000 0.991 50 K CA -0.397 56.091 56.287 0.335 0.000 0.916 50 K CB 1.806 34.390 32.500 0.141 0.000 1.041 50 K HN 0.907 nan 8.250 nan 0.000 0.455 51 Y N -1.651 118.778 120.300 0.215 0.000 2.625 51 Y HA 0.551 5.101 4.550 0.000 0.000 0.338 51 Y C -1.077 174.885 175.900 0.103 0.000 1.123 51 Y CA -1.406 56.801 58.100 0.179 0.000 1.046 51 Y CB 1.377 40.010 38.460 0.289 0.000 1.299 51 Y HN 0.400 nan 8.280 nan 0.000 0.464 52 K N 2.775 123.250 120.400 0.125 0.000 2.463 52 K HA 0.551 4.871 4.320 0.001 0.000 0.255 52 K C -1.809 174.876 176.600 0.142 0.000 0.942 52 K CA -0.586 55.727 56.287 0.042 0.000 0.814 52 K CB 1.205 33.722 32.500 0.028 0.000 1.122 52 K HN 0.893 nan 8.250 nan 0.000 0.425 53 L N 4.041 125.357 121.223 0.156 0.000 2.360 53 L HA 0.292 4.632 4.340 0.001 0.000 0.276 53 L C 0.270 177.172 176.870 0.054 0.000 1.121 53 L CA -0.222 54.692 54.840 0.124 0.000 0.845 53 L CB 1.060 43.193 42.059 0.123 0.000 1.143 53 L HN 0.767 nan 8.230 nan 0.000 0.452 54 T N 0.781 115.327 114.554 -0.014 0.000 2.893 54 T HA 0.578 4.928 4.350 0.001 0.000 0.293 54 T C -0.405 174.237 174.700 -0.097 0.000 1.027 54 T CA -0.872 61.213 62.100 -0.025 0.000 0.988 54 T CB 1.899 70.766 68.868 -0.001 0.000 1.043 54 T HN 0.152 nan 8.240 nan 0.000 0.461 55 I N 3.222 123.733 120.570 -0.098 0.000 2.342 55 I HA 0.233 4.403 4.170 0.001 0.000 0.291 55 I C 1.090 177.158 176.117 -0.081 0.000 1.010 55 I CA -1.091 60.133 61.300 -0.127 0.000 1.308 55 I CB 1.107 39.039 38.000 -0.113 0.000 1.400 55 I HN 0.692 nan 8.210 nan 0.000 0.488 56 V N 7.701 127.555 119.914 -0.099 0.000 2.681 56 V HA -0.010 4.110 4.120 0.001 0.000 0.306 56 V C 1.631 177.695 176.094 -0.050 0.000 1.077 56 V CA 1.041 63.296 62.300 -0.075 0.000 1.224 56 V CB 0.936 32.696 31.823 -0.105 0.000 0.879 56 V HN 1.041 nan 8.190 nan 0.000 0.494 57 G N 5.014 113.800 108.800 -0.025 0.000 2.446 57 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 57 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 57 G C 0.866 175.759 174.900 -0.010 0.000 1.168 57 G CA 0.936 46.029 45.100 -0.012 0.000 0.771 57 G HN 1.032 nan 8.290 nan 0.000 0.551 58 D N -0.517 119.879 120.400 -0.007 0.000 2.328 58 D HA 0.226 4.866 4.640 0.001 0.000 0.221 58 D C 1.646 177.940 176.300 -0.010 0.000 1.072 58 D CA 0.390 54.389 54.000 -0.000 0.000 0.850 58 D CB -0.698 40.112 40.800 0.016 0.000 0.922 58 D HN 0.500 nan 8.370 nan 0.000 0.516 59 G N 0.363 109.140 108.800 -0.038 0.000 2.258 59 G HA2 -0.343 3.617 3.960 0.001 0.000 0.274 59 G HA3 -0.343 3.617 3.960 0.001 0.000 0.274 59 G C 0.022 174.875 174.900 -0.079 0.000 1.021 59 G CA 0.595 45.656 45.100 -0.065 0.000 0.798 59 G HN 0.502 nan 8.290 nan 0.000 0.507 60 K N -1.875 118.482 120.400 -0.072 0.000 2.281 60 K HA 0.617 4.937 4.320 0.001 0.000 0.242 60 K C 0.628 177.160 176.600 -0.113 0.000 0.971 60 K CA -1.109 55.161 56.287 -0.027 0.000 0.834 60 K CB 1.164 33.701 32.500 0.063 0.000 1.181 60 K HN -0.009 nan 8.250 nan 0.000 0.435 61 Y N 0.451 120.780 120.300 0.049 0.000 2.176 61 Y HA 0.097 4.647 4.550 0.000 0.000 0.291 61 Y C 1.109 177.063 175.900 0.091 0.000 1.122 61 Y CA 1.115 59.244 58.100 0.048 0.000 1.128 61 Y CB 0.479 38.964 38.460 0.042 0.000 1.005 61 Y HN 0.769 nan 8.280 nan 0.000 0.509 62 G N -0.743 108.229 108.800 0.287 0.000 2.177 62 G HA2 0.487 4.447 3.960 0.001 0.000 0.202 62 G HA3 0.487 4.447 3.960 0.001 0.000 0.202 62 G C -1.707 173.413 174.900 0.367 0.000 1.581 62 G CA -0.466 44.820 45.100 0.309 0.000 0.983 62 G HN 0.435 nan 8.290 nan 0.000 0.689 63 A N 2.301 125.288 122.820 0.280 0.000 2.556 63 A HA 0.953 5.273 4.320 0.001 0.000 0.294 63 A C -0.272 177.126 177.584 -0.309 0.000 1.091 63 A CA -0.827 51.241 52.037 0.052 0.000 0.704 63 A CB 1.838 20.839 19.000 0.001 0.000 1.300 63 A HN 1.096 nan 8.150 nan 0.000 0.406 64 R N 1.177 121.196 120.500 -0.801 0.000 2.294 64 R HA 0.260 4.600 4.340 0.001 0.000 0.319 64 R C -1.018 174.999 176.300 -0.472 0.000 0.984 64 R CA -0.493 54.982 56.100 -1.042 0.000 0.861 64 R CB 0.804 30.169 30.300 -1.558 0.000 1.104 64 R HN 0.823 nan 8.270 nan 0.000 0.451 65 D N 3.653 123.860 120.400 -0.322 0.000 2.382 65 D HA -0.000 4.640 4.640 0.001 0.000 0.259 65 D C 0.734 176.937 176.300 -0.162 0.000 1.224 65 D CA 0.229 54.124 54.000 -0.175 0.000 0.894 65 D CB 1.433 42.167 40.800 -0.109 0.000 1.127 65 D HN 0.714 nan 8.370 nan 0.000 0.487 66 A N 4.295 127.041 122.820 -0.123 0.000 2.024 66 A HA -0.208 4.112 4.320 0.001 0.000 0.220 66 A C 1.812 179.359 177.584 -0.062 0.000 1.164 66 A CA 1.317 53.300 52.037 -0.091 0.000 0.643 66 A CB -0.057 18.908 19.000 -0.059 0.000 0.806 66 A HN 0.717 nan 8.150 nan 0.000 0.451 67 D N -0.698 119.670 120.400 -0.054 0.000 2.146 67 D HA -0.113 4.527 4.640 0.001 0.000 0.209 67 D C 2.172 178.452 176.300 -0.034 0.000 0.973 67 D CA 2.250 56.228 54.000 -0.036 0.000 0.860 67 D CB -0.132 40.651 40.800 -0.029 0.000 1.015 67 D HN 0.461 nan 8.370 nan 0.000 0.465 68 T N -1.952 112.577 114.554 -0.041 0.000 3.014 68 T HA 0.030 4.380 4.350 0.001 0.000 0.263 68 T C 0.946 175.630 174.700 -0.027 0.000 1.078 68 T CA 0.497 62.579 62.100 -0.030 0.000 1.135 68 T CB 0.244 69.094 68.868 -0.031 0.000 0.895 68 T HN 0.040 nan 8.240 nan 0.000 0.480 69 K N 0.377 120.738 120.400 -0.065 0.000 3.391 69 K HA -0.103 4.218 4.320 0.001 0.000 0.307 69 K C -0.220 176.343 176.600 -0.061 0.000 1.304 69 K CA 0.384 56.618 56.287 -0.088 0.000 0.904 69 K CB -2.737 29.754 32.500 -0.014 0.000 1.293 69 K HN 0.575 nan 8.250 nan 0.000 0.470 70 I N 0.764 121.312 120.570 -0.037 0.000 2.365 70 I HA 0.169 4.339 4.170 0.001 0.000 0.291 70 I C 0.633 176.790 176.117 0.067 0.000 1.004 70 I CA -0.652 60.712 61.300 0.107 0.000 1.311 70 I CB 0.422 38.445 38.000 0.038 0.000 1.401 70 I HN -0.044 nan 8.210 nan 0.000 0.491 71 W N 6.132 127.598 121.300 0.278 0.000 2.272 71 W HA 0.191 4.851 4.660 0.000 0.000 0.318 71 W C 0.466 177.106 176.519 0.203 0.000 1.255 71 W CA -0.077 57.377 57.345 0.183 0.000 1.200 71 W CB 0.455 29.961 29.460 0.077 0.000 1.170 71 W HN 0.520 nan 8.180 nan 0.000 0.549 72 N N 1.328 120.221 118.700 0.322 0.000 2.813 72 N HA 0.794 5.535 4.740 0.001 0.000 0.320 72 N C 0.530 176.167 175.510 0.212 0.000 1.315 72 N CA -0.035 53.145 53.050 0.216 0.000 0.871 72 N CB 0.038 38.594 38.487 0.116 0.000 1.241 72 N HN 0.697 nan 8.380 nan 0.000 0.602 73 G N -0.812 108.064 108.800 0.127 0.000 2.641 73 G HA2 -0.309 3.651 3.960 0.001 0.000 0.254 73 G HA3 -0.309 3.651 3.960 0.001 0.000 0.254 73 G C 0.601 175.534 174.900 0.055 0.000 1.315 73 G CA 0.474 45.621 45.100 0.079 0.000 0.907 73 G HN 0.671 nan 8.290 nan 0.000 0.572 74 M N -0.557 119.045 119.600 0.003 0.000 2.159 74 M HA -0.096 4.384 4.480 0.001 0.000 0.263 74 M C 2.790 179.073 176.300 -0.029 0.000 1.063 74 M CA 1.955 57.238 55.300 -0.029 0.000 1.110 74 M CB -0.546 32.014 32.600 -0.066 0.000 1.374 74 M HN 0.386 nan 8.290 nan 0.000 0.411 75 V N 0.390 120.307 119.914 0.005 0.000 2.287 75 V HA -0.223 3.897 4.120 0.001 0.000 0.248 75 V C 2.597 178.625 176.094 -0.110 0.000 1.053 75 V CA 2.251 64.493 62.300 -0.097 0.000 1.027 75 V CB -1.722 30.071 31.823 -0.050 0.000 0.646 75 V HN 0.632 nan 8.190 nan 0.000 0.447 76 G N -0.409 108.442 108.800 0.086 0.000 2.418 76 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 76 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 76 G C 1.424 176.394 174.900 0.117 0.000 1.158 76 G CA 0.815 46.022 45.100 0.177 0.000 0.771 76 G HN 0.594 nan 8.290 nan 0.000 0.545 77 E N 0.122 120.364 120.200 0.069 0.000 2.153 77 E HA -0.046 4.304 4.350 0.001 0.000 0.194 77 E C 2.513 179.094 176.600 -0.031 0.000 0.988 77 E CA 0.462 56.888 56.400 0.044 0.000 0.811 77 E CB -0.132 29.573 29.700 0.009 0.000 0.746 77 E HN 0.435 nan 8.360 nan 0.000 0.466 78 L N 0.326 121.481 121.223 -0.113 0.000 2.068 78 L HA -0.105 4.235 4.340 0.001 0.000 0.204 78 L C 2.521 179.248 176.870 -0.240 0.000 1.076 78 L CA 0.481 55.217 54.840 -0.174 0.000 0.753 78 L CB -0.366 41.556 42.059 -0.228 0.000 0.910 78 L HN -0.014 nan 8.230 nan 0.000 0.439 79 V N -0.819 118.868 119.914 -0.377 0.000 2.392 79 V HA -0.297 3.823 4.120 0.001 0.000 0.249 79 V C 1.705 177.458 176.094 -0.570 0.000 1.059 79 V CA 1.786 63.739 62.300 -0.579 0.000 1.051 79 V CB -0.627 30.662 31.823 -0.890 0.000 0.658 79 V HN 0.380 nan 8.190 nan 0.000 0.455 80 Y N 0.081 120.361 120.300 -0.034 0.000 2.493 80 Y HA 0.482 5.033 4.550 0.001 0.000 0.275 80 Y C 1.774 177.660 175.900 -0.024 0.000 1.183 80 Y CA -0.076 58.015 58.100 -0.014 0.000 1.258 80 Y CB -0.223 38.243 38.460 0.010 0.000 1.108 80 Y HN 0.288 nan 8.280 nan 0.000 0.521 81 G N 0.305 109.118 108.800 0.022 0.000 2.160 81 G HA2 -0.302 3.658 3.960 0.001 0.000 0.251 81 G HA3 -0.302 3.658 3.960 0.001 0.000 0.251 81 G C 1.239 176.148 174.900 0.016 0.000 1.008 81 G CA 0.434 45.537 45.100 0.005 0.000 0.724 81 G HN 0.242 nan 8.290 nan 0.000 0.514 82 K N -0.435 119.983 120.400 0.030 0.000 2.361 82 K HA 0.542 4.862 4.320 0.001 0.000 0.196 82 K C 1.142 177.739 176.600 -0.004 0.000 1.039 82 K CA 1.171 57.472 56.287 0.023 0.000 1.001 82 K CB 0.445 32.972 32.500 0.045 0.000 0.795 82 K HN 1.158 nan 8.250 nan 0.000 0.495 83 A N 0.551 123.356 122.820 -0.026 0.000 2.556 83 A HA 0.461 4.781 4.320 0.001 0.000 0.294 83 A C -0.483 177.059 177.584 -0.070 0.000 1.091 83 A CA -0.639 51.372 52.037 -0.044 0.000 0.704 83 A CB 1.222 20.193 19.000 -0.048 0.000 1.300 83 A HN -0.085 nan 8.150 nan 0.000 0.406 84 D N -0.102 120.250 120.400 -0.081 0.000 2.338 84 D HA 0.213 4.853 4.640 0.001 0.000 0.208 84 D C 0.112 176.333 176.300 -0.130 0.000 0.997 84 D CA 1.170 55.103 54.000 -0.112 0.000 0.880 84 D CB 0.798 41.517 40.800 -0.135 0.000 0.980 84 D HN 0.482 nan 8.370 nan 0.000 0.509 85 I N -0.329 120.173 120.570 -0.113 0.000 2.842 85 I HA 0.446 4.616 4.170 0.001 0.000 0.297 85 I C -2.054 174.014 176.117 -0.081 0.000 1.380 85 I CA -0.839 60.397 61.300 -0.108 0.000 1.018 85 I CB 2.178 40.111 38.000 -0.112 0.000 1.311 85 I HN -0.194 nan 8.210 nan 0.000 0.439 86 A N 7.754 130.528 122.820 -0.076 0.000 2.304 86 A HA 0.790 5.111 4.320 0.001 0.000 0.314 86 A C -1.092 176.485 177.584 -0.013 0.000 1.187 86 A CA -0.433 51.572 52.037 -0.054 0.000 0.810 86 A CB 0.753 19.713 19.000 -0.066 0.000 1.183 86 A HN 0.564 nan 8.150 nan 0.000 0.487 87 I N 2.569 123.124 120.570 -0.024 0.000 2.464 87 I HA 0.603 4.773 4.170 0.001 0.000 0.277 87 I C 0.220 176.324 176.117 -0.021 0.000 1.040 87 I CA 0.078 61.364 61.300 -0.023 0.000 1.153 87 I CB 1.184 39.140 38.000 -0.073 0.000 1.274 87 I HN 0.822 nan 8.210 nan 0.000 0.469 88 A N 7.684 130.528 122.820 0.039 0.000 2.511 88 A HA 0.688 5.009 4.320 0.001 0.000 0.293 88 A C -2.798 174.731 177.584 -0.091 0.000 1.098 88 A CA -0.859 51.155 52.037 -0.039 0.000 0.643 88 A CB 1.248 20.191 19.000 -0.095 0.000 1.302 88 A HN 0.341 nan 8.150 nan 0.000 0.446 89 P HA 0.287 nan 4.420 nan 0.000 0.226 89 P C -0.817 175.974 177.300 -0.848 0.000 1.783 89 P CA 0.171 62.476 63.100 -1.324 0.000 0.980 89 P CB -0.406 30.232 31.700 -1.770 0.000 1.967 90 L N 2.006 123.056 121.223 -0.288 0.000 2.260 90 L HA 0.328 4.668 4.340 0.001 0.000 0.289 90 L C 0.092 177.019 176.870 0.095 0.000 1.057 90 L CA 0.128 55.010 54.840 0.070 0.000 0.811 90 L CB 0.810 43.022 42.059 0.255 0.000 1.184 90 L HN -0.047 nan 8.230 nan 0.000 0.429 91 T N 6.380 120.976 114.554 0.069 0.000 2.870 91 T HA 0.336 4.686 4.350 0.001 0.000 0.300 91 T C 0.539 175.058 174.700 -0.303 0.000 0.989 91 T CA -0.003 62.087 62.100 -0.017 0.000 1.139 91 T CB 0.080 68.923 68.868 -0.041 0.000 0.920 91 T HN 0.406 nan 8.240 nan 0.000 0.537 92 I N 4.503 124.721 120.570 -0.586 0.000 2.436 92 I HA 0.217 4.388 4.170 0.001 0.000 0.289 92 I C 1.093 176.921 176.117 -0.482 0.000 1.083 92 I CA -0.005 60.674 61.300 -1.036 0.000 1.372 92 I CB 0.110 37.608 38.000 -0.836 0.000 1.408 92 I HN 0.725 nan 8.210 nan 0.000 0.516 93 T N 2.709 117.072 114.554 -0.320 0.000 2.883 93 T HA 0.321 4.672 4.350 0.001 0.000 0.296 93 T C 0.437 175.135 174.700 -0.004 0.000 1.117 93 T CA -0.884 61.156 62.100 -0.100 0.000 1.006 93 T CB 1.789 70.650 68.868 -0.013 0.000 1.191 93 T HN 0.350 nan 8.240 nan 0.000 0.508 94 L N 2.441 123.671 121.223 0.011 0.000 2.017 94 L HA -0.012 4.328 4.340 0.001 0.000 0.208 94 L C 2.727 179.649 176.870 0.087 0.000 1.073 94 L CA 2.604 57.467 54.840 0.038 0.000 0.745 94 L CB -0.907 41.165 42.059 0.022 0.000 0.894 94 L HN 0.791 nan 8.230 nan 0.000 0.432 95 V N -2.462 117.528 119.914 0.126 0.000 2.490 95 V HA -0.234 3.886 4.120 0.001 0.000 0.250 95 V C 2.547 178.782 176.094 0.235 0.000 1.061 95 V CA 1.943 64.379 62.300 0.226 0.000 1.064 95 V CB -1.083 30.919 31.823 0.298 0.000 0.670 95 V HN 0.469 nan 8.190 nan 0.000 0.461 96 R N 0.259 120.865 120.500 0.176 0.000 2.075 96 R HA -0.031 4.309 4.340 0.001 0.000 0.226 96 R C 2.398 178.720 176.300 0.035 0.000 1.114 96 R CA 1.319 57.435 56.100 0.028 0.000 0.972 96 R CB -0.340 30.122 30.300 0.269 0.000 0.869 96 R HN 0.560 nan 8.270 nan 0.000 0.437 97 E N 1.387 121.702 120.200 0.191 0.000 2.265 97 E HA -0.181 4.169 4.350 0.001 0.000 0.196 97 E C 1.193 177.806 176.600 0.023 0.000 0.996 97 E CA 1.259 57.757 56.400 0.162 0.000 0.832 97 E CB 0.106 29.898 29.700 0.154 0.000 0.756 97 E HN 0.318 nan 8.360 nan 0.000 0.491 98 E N -0.930 119.274 120.200 0.007 0.000 2.274 98 E HA -0.090 4.261 4.350 0.001 0.000 0.194 98 E C 1.678 178.231 176.600 -0.079 0.000 0.996 98 E CA 1.134 57.529 56.400 -0.008 0.000 0.840 98 E CB 0.370 30.099 29.700 0.049 0.000 0.772 98 E HN 0.374 nan 8.360 nan 0.000 0.491 99 V N -1.747 118.046 119.914 -0.201 0.000 3.572 99 V HA 0.276 4.397 4.120 0.001 0.000 0.260 99 V C 0.728 176.604 176.094 -0.363 0.000 1.324 99 V CA -0.312 61.795 62.300 -0.322 0.000 1.068 99 V CB -0.187 31.282 31.823 -0.590 0.000 0.837 99 V HN 0.117 nan 8.190 nan 0.000 0.450 100 I N -2.732 117.619 120.570 -0.366 0.000 3.174 100 I HA 0.754 4.925 4.170 0.001 0.000 0.313 100 I C -1.595 174.316 176.117 -0.343 0.000 1.155 100 I CA -0.813 60.252 61.300 -0.392 0.000 0.977 100 I CB 2.253 39.932 38.000 -0.535 0.000 1.248 100 I HN -0.194 nan 8.210 nan 0.000 0.453 101 D N 1.737 121.932 120.400 -0.342 0.000 2.163 101 D HA 0.573 5.213 4.640 0.001 0.000 0.248 101 D C -1.345 174.757 176.300 -0.329 0.000 1.035 101 D CA 0.239 54.106 54.000 -0.222 0.000 0.872 101 D CB 1.993 42.718 40.800 -0.125 0.000 1.183 101 D HN 0.299 nan 8.370 nan 0.000 0.445 102 F N 0.360 120.291 119.950 -0.032 0.000 2.532 102 F HA 0.263 4.791 4.527 0.000 0.000 0.321 102 F C 1.018 176.825 175.800 0.013 0.000 1.089 102 F CA -0.788 57.209 58.000 -0.005 0.000 0.926 102 F CB 1.588 40.582 39.000 -0.011 0.000 1.168 102 F HN 0.138 nan 8.300 nan 0.000 0.459 103 S N 1.932 117.791 115.700 0.265 0.000 2.655 103 S HA 0.438 4.908 4.470 0.001 0.000 0.265 103 S C -0.151 174.546 174.600 0.160 0.000 1.240 103 S CA -1.049 57.257 58.200 0.176 0.000 0.986 103 S CB 0.653 63.963 63.200 0.183 0.000 0.985 103 S HN 0.380 nan 8.310 nan 0.000 0.562 104 K N 1.989 122.454 120.400 0.108 0.000 2.380 104 K HA 0.245 4.566 4.320 0.001 0.000 0.267 104 K C -2.298 174.349 176.600 0.079 0.000 0.990 104 K CA -1.740 54.586 56.287 0.064 0.000 0.946 104 K CB -0.397 32.131 32.500 0.047 0.000 0.937 104 K HN 0.542 nan 8.250 nan 0.000 0.491 105 P HA -0.060 nan 4.420 nan 0.000 0.265 105 P C 0.099 177.422 177.300 0.038 0.000 1.193 105 P CA 0.244 63.300 63.100 -0.072 0.000 0.765 105 P CB 0.122 31.719 31.700 -0.172 0.000 0.823 106 F N 0.789 120.792 119.950 0.090 0.000 2.721 106 F HA 0.530 5.057 4.527 0.000 0.000 0.301 106 F C 0.539 176.415 175.800 0.127 0.000 1.096 106 F CA -0.501 57.577 58.000 0.129 0.000 1.308 106 F CB 0.209 39.329 39.000 0.200 0.000 1.086 106 F HN 0.110 nan 8.300 nan 0.000 0.587 107 M N 0.611 120.084 119.600 -0.213 0.000 2.365 107 M HA 0.470 4.951 4.480 0.001 0.000 0.288 107 M C -1.586 174.474 176.300 -0.400 0.000 1.152 107 M CA -0.296 54.877 55.300 -0.212 0.000 0.948 107 M CB 2.141 34.651 32.600 -0.150 0.000 1.729 107 M HN -0.102 nan 8.290 nan 0.000 0.487 108 S N 5.337 120.852 115.700 -0.308 0.000 2.475 108 S HA 0.894 5.364 4.470 0.001 0.000 0.298 108 S C -0.993 173.394 174.600 -0.356 0.000 1.119 108 S CA -0.797 57.210 58.200 -0.321 0.000 1.085 108 S CB 1.400 64.479 63.200 -0.202 0.000 1.028 108 S HN 0.581 nan 8.310 nan 0.000 0.489 109 L N -0.261 120.725 121.223 -0.395 0.000 2.963 109 L HA 1.031 5.371 4.340 0.001 0.000 0.273 109 L C -0.425 176.264 176.870 -0.302 0.000 1.078 109 L CA -0.801 53.833 54.840 -0.344 0.000 0.970 109 L CB 0.898 42.690 42.059 -0.445 0.000 1.564 109 L HN 0.778 nan 8.230 nan 0.000 0.381 110 G N -0.299 108.349 108.800 -0.254 0.000 2.677 110 G HA2 0.604 4.565 3.960 0.001 0.000 0.291 110 G HA3 0.604 4.565 3.960 0.001 0.000 0.291 110 G C -1.323 173.422 174.900 -0.259 0.000 1.435 110 G CA -0.831 44.107 45.100 -0.269 0.000 0.826 110 G HN 0.623 nan 8.290 nan 0.000 0.491 111 I N 1.634 121.987 120.570 -0.361 0.000 2.648 111 I HA 0.300 4.470 4.170 0.001 0.000 0.284 111 I C 0.895 176.885 176.117 -0.210 0.000 1.153 111 I CA 0.351 61.452 61.300 -0.332 0.000 1.426 111 I CB 1.064 38.723 38.000 -0.568 0.000 1.381 111 I HN 0.593 nan 8.210 nan 0.000 0.571 112 S N 6.359 121.986 115.700 -0.122 0.000 2.697 112 S HA 0.710 5.180 4.470 0.001 0.000 0.289 112 S C -0.721 173.857 174.600 -0.036 0.000 1.149 112 S CA -0.975 57.190 58.200 -0.060 0.000 0.850 112 S CB 1.903 65.088 63.200 -0.025 0.000 1.151 112 S HN 0.403 nan 8.310 nan 0.000 0.491 113 I N 1.442 122.005 120.570 -0.011 0.000 2.378 113 I HA 0.393 4.564 4.170 0.001 0.000 0.291 113 I C -0.428 175.703 176.117 0.023 0.000 0.992 113 I CA -0.481 60.813 61.300 -0.009 0.000 1.154 113 I CB 1.715 39.704 38.000 -0.018 0.000 1.315 113 I HN 0.608 nan 8.210 nan 0.000 0.448 114 M N 8.591 128.220 119.600 0.048 0.000 2.205 114 M HA 0.605 5.085 4.480 0.001 0.000 0.344 114 M C -1.083 175.268 176.300 0.085 0.000 1.085 114 M CA -0.528 54.832 55.300 0.099 0.000 1.001 114 M CB 1.284 33.998 32.600 0.190 0.000 1.626 114 M HN 0.605 nan 8.290 nan 0.000 0.442 115 I N 0.939 121.551 120.570 0.070 0.000 2.957 115 I HA 0.610 4.780 4.170 0.001 0.000 0.310 115 I C -1.055 175.104 176.117 0.070 0.000 1.063 115 I CA -1.141 60.194 61.300 0.059 0.000 1.033 115 I CB 1.954 39.973 38.000 0.032 0.000 1.230 115 I HN 0.672 nan 8.210 nan 0.000 0.447 116 K N 2.862 123.305 120.400 0.071 0.000 2.249 116 K HA 0.276 4.596 4.320 0.001 0.000 0.280 116 K C -0.389 176.241 176.600 0.049 0.000 1.033 116 K CA -0.459 55.867 56.287 0.066 0.000 0.946 116 K CB 0.802 33.344 32.500 0.070 0.000 1.005 116 K HN 0.566 nan 8.250 nan 0.000 0.469 117 K N 1.895 122.321 120.400 0.043 0.000 2.530 117 K HA -0.089 4.231 4.320 0.001 0.000 0.280 117 K C 0.769 177.387 176.600 0.030 0.000 1.004 117 K CA 1.307 57.614 56.287 0.034 0.000 1.071 117 K CB 0.164 32.683 32.500 0.031 0.000 0.876 117 K HN 0.974 nan 8.250 nan 0.000 0.487 118 G N 1.763 110.578 108.800 0.025 0.000 2.213 118 G HA2 -0.297 3.663 3.960 0.001 0.000 0.236 118 G HA3 -0.297 3.663 3.960 0.001 0.000 0.236 118 G C 0.268 175.180 174.900 0.021 0.000 0.991 118 G CA 0.251 45.364 45.100 0.021 0.000 0.629 118 G HN 0.753 nan 8.290 nan 0.000 0.517 119 T N -0.057 114.512 114.554 0.024 0.000 2.916 119 T HA 0.509 4.860 4.350 0.001 0.000 0.303 119 T C -1.708 172.999 174.700 0.012 0.000 1.025 119 T CA -0.725 61.388 62.100 0.022 0.000 1.142 119 T CB 1.499 70.383 68.868 0.027 0.000 0.947 119 T HN 0.032 nan 8.240 nan 0.000 0.544 120 P HA 0.311 nan 4.420 nan 0.000 0.237 120 P C -0.870 176.424 177.300 -0.009 0.000 1.701 120 P CA -0.025 63.076 63.100 0.000 0.000 0.955 120 P CB -0.408 31.292 31.700 0.001 0.000 1.937 121 I N 1.413 121.977 120.570 -0.011 0.000 2.569 121 I HA 0.165 4.335 4.170 0.001 0.000 0.290 121 I C 1.003 177.110 176.117 -0.016 0.000 1.088 121 I CA -0.647 60.639 61.300 -0.024 0.000 1.047 121 I CB 2.488 40.463 38.000 -0.041 0.000 1.237 121 I HN 0.145 nan 8.210 nan 0.000 0.421 122 E N 3.197 123.386 120.200 -0.018 0.000 2.676 122 E HA 0.229 4.579 4.350 0.001 0.000 0.225 122 E C -0.158 176.439 176.600 -0.006 0.000 0.944 122 E CA -0.158 56.237 56.400 -0.008 0.000 1.156 122 E CB 0.995 30.693 29.700 -0.004 0.000 1.117 122 E HN 0.514 nan 8.360 nan 0.000 0.523 123 S N -1.000 114.691 115.700 -0.015 0.000 2.611 123 S HA 0.621 5.092 4.470 0.001 0.000 0.268 123 S C 0.736 175.330 174.600 -0.010 0.000 1.156 123 S CA -0.431 57.769 58.200 0.001 0.000 0.817 123 S CB 1.035 64.240 63.200 0.009 0.000 1.122 123 S HN 0.112 nan 8.310 nan 0.000 0.466 124 A N 0.722 123.570 122.820 0.047 0.000 1.933 124 A HA -0.061 4.259 4.320 0.001 0.000 0.218 124 A C 1.920 179.517 177.584 0.021 0.000 1.175 124 A CA 1.987 54.071 52.037 0.078 0.000 0.628 124 A CB -1.189 18.011 19.000 0.333 0.000 0.814 124 A HN 0.976 nan 8.150 nan 0.000 0.444 125 E N -0.254 119.957 120.200 0.018 0.000 2.118 125 E HA -0.250 4.100 4.350 0.001 0.000 0.195 125 E C 1.162 177.738 176.600 -0.039 0.000 0.992 125 E CA 1.403 57.794 56.400 -0.015 0.000 0.804 125 E CB -0.127 29.560 29.700 -0.022 0.000 0.741 125 E HN 0.532 nan 8.360 nan 0.000 0.458 126 D N 0.312 120.683 120.400 -0.048 0.000 2.144 126 D HA -0.128 4.513 4.640 0.001 0.000 0.200 126 D C 2.009 178.246 176.300 -0.104 0.000 0.978 126 D CA 0.715 54.678 54.000 -0.061 0.000 0.833 126 D CB -0.098 40.671 40.800 -0.051 0.000 0.961 126 D HN 0.266 nan 8.370 nan 0.000 0.470 127 L N 0.741 121.853 121.223 -0.184 0.000 2.093 127 L HA -0.115 4.225 4.340 0.001 0.000 0.208 127 L C 2.284 178.989 176.870 -0.275 0.000 1.085 127 L CA 1.187 55.810 54.840 -0.361 0.000 0.755 127 L CB -0.383 41.214 42.059 -0.770 0.000 0.904 127 L HN 0.052 nan 8.230 nan 0.000 0.435 128 S N -1.118 114.490 115.700 -0.154 0.000 2.555 128 S HA -0.080 4.391 4.470 0.001 0.000 0.230 128 S C 1.555 176.150 174.600 -0.009 0.000 0.978 128 S CA 0.455 58.648 58.200 -0.012 0.000 0.934 128 S CB -0.148 63.081 63.200 0.047 0.000 0.766 128 S HN 0.384 nan 8.310 nan 0.000 0.533 129 K N -0.159 120.219 120.400 -0.036 0.000 2.358 129 K HA 0.308 4.628 4.320 0.001 0.000 0.200 129 K C 0.351 176.932 176.600 -0.031 0.000 1.030 129 K CA -0.038 56.233 56.287 -0.026 0.000 1.097 129 K CB 0.390 32.875 32.500 -0.024 0.000 0.862 129 K HN 0.326 nan 8.250 nan 0.000 0.534 130 Q N -0.496 119.278 119.800 -0.043 0.000 2.528 130 Q HA 0.232 4.572 4.340 0.001 0.000 0.289 130 Q C 0.094 176.051 176.000 -0.071 0.000 1.091 130 Q CA -0.370 55.408 55.803 -0.042 0.000 0.797 130 Q CB 1.883 30.601 28.738 -0.033 0.000 1.466 130 Q HN 0.052 nan 8.270 nan 0.000 0.436 131 T N -2.846 111.670 114.554 -0.063 0.000 3.009 131 T HA 0.102 4.453 4.350 0.001 0.000 0.267 131 T C 0.749 175.426 174.700 -0.039 0.000 0.942 131 T CA 0.475 62.517 62.100 -0.096 0.000 0.883 131 T CB -0.068 68.762 68.868 -0.064 0.000 1.192 131 T HN 0.708 nan 8.240 nan 0.000 0.524 132 E N 1.802 121.995 120.200 -0.012 0.000 2.150 132 E HA 0.033 4.384 4.350 0.001 0.000 0.193 132 E C 0.417 177.038 176.600 0.035 0.000 0.985 132 E CA 0.576 56.984 56.400 0.013 0.000 0.814 132 E CB -0.360 29.347 29.700 0.012 0.000 0.752 132 E HN 0.545 nan 8.360 nan 0.000 0.466 133 I N 1.917 122.510 120.570 0.038 0.000 2.328 133 I HA 0.339 4.510 4.170 0.001 0.000 0.287 133 I C -0.024 176.173 176.117 0.134 0.000 1.012 133 I CA -0.904 60.445 61.300 0.082 0.000 1.195 133 I CB 1.452 39.489 38.000 0.061 0.000 1.350 133 I HN 0.113 nan 8.210 nan 0.000 0.464 134 A N 7.023 129.947 122.820 0.173 0.000 2.304 134 A HA 0.716 5.037 4.320 0.001 0.000 0.271 134 A C -0.947 176.738 177.584 0.169 0.000 1.091 134 A CA -0.025 52.135 52.037 0.205 0.000 0.812 134 A CB 0.447 19.626 19.000 0.298 0.000 1.056 134 A HN 0.699 nan 8.150 nan 0.000 0.489 135 Y N -1.929 118.407 120.300 0.059 0.000 2.552 135 Y HA 0.757 5.308 4.550 0.000 0.000 0.337 135 Y C 0.044 175.896 175.900 -0.080 0.000 1.094 135 Y CA -0.583 57.363 58.100 -0.257 0.000 1.028 135 Y CB 0.761 39.106 38.460 -0.191 0.000 1.321 135 Y HN 1.054 nan 8.280 nan 0.000 0.456 136 G N 0.054 108.869 108.800 0.025 0.000 2.782 136 G HA2 0.695 4.656 3.960 0.001 0.000 0.304 136 G HA3 0.695 4.656 3.960 0.001 0.000 0.304 136 G C -1.234 173.815 174.900 0.248 0.000 1.315 136 G CA -0.433 44.716 45.100 0.081 0.000 0.791 136 G HN 1.234 nan 8.290 nan 0.000 0.519 137 T N -2.713 112.112 114.554 0.453 0.000 2.812 137 T HA 0.631 4.982 4.350 0.001 0.000 0.294 137 T C -0.893 174.180 174.700 0.621 0.000 1.159 137 T CA -0.617 61.739 62.100 0.426 0.000 1.008 137 T CB 1.535 70.641 68.868 0.397 0.000 1.289 137 T HN 0.990 nan 8.240 nan 0.000 0.514 138 L N 1.399 122.890 121.223 0.445 0.000 2.439 138 L HA 0.480 4.820 4.340 0.001 0.000 0.269 138 L C -0.281 176.750 176.870 0.268 0.000 1.179 138 L CA 0.300 55.380 54.840 0.399 0.000 0.828 138 L CB 0.027 42.271 42.059 0.307 0.000 1.106 138 L HN 0.675 nan 8.230 nan 0.000 0.467 139 D N 1.601 122.129 120.400 0.213 0.000 2.312 139 D HA 0.285 4.925 4.640 0.001 0.000 0.248 139 D C 0.215 176.573 176.300 0.097 0.000 1.086 139 D CA 0.379 54.431 54.000 0.087 0.000 0.948 139 D CB 1.295 42.144 40.800 0.081 0.000 1.162 139 D HN 0.661 nan 8.370 nan 0.000 0.446 140 S N -0.479 115.246 115.700 0.041 0.000 3.682 140 S HA -0.078 4.392 4.470 0.001 0.000 0.354 140 S C 0.371 175.048 174.600 0.129 0.000 1.034 140 S CA 0.681 58.925 58.200 0.073 0.000 1.084 140 S CB -1.317 61.939 63.200 0.093 0.000 0.903 140 S HN 0.747 nan 8.310 nan 0.000 0.470 141 G N 0.537 109.393 108.800 0.094 0.000 3.022 141 G HA2 0.659 4.619 3.960 0.001 0.000 0.284 141 G HA3 0.659 4.619 3.960 0.001 0.000 0.284 141 G C 0.586 175.515 174.900 0.047 0.000 1.375 141 G CA 0.068 45.219 45.100 0.086 0.000 0.902 141 G HN 0.670 nan 8.290 nan 0.000 0.538 142 S N -1.298 114.409 115.700 0.012 0.000 2.406 142 S HA -0.077 4.394 4.470 0.001 0.000 0.228 142 S C 2.010 176.610 174.600 0.001 0.000 1.020 142 S CA 2.096 60.296 58.200 0.000 0.000 0.965 142 S CB -0.444 62.733 63.200 -0.038 0.000 0.798 142 S HN 0.448 nan 8.310 nan 0.000 0.488 143 T N 2.180 116.734 114.554 0.000 0.000 2.777 143 T HA -0.005 4.346 4.350 0.001 0.000 0.266 143 T C 1.756 176.593 174.700 0.229 0.000 1.040 143 T CA 1.518 63.653 62.100 0.059 0.000 1.141 143 T CB -0.275 68.624 68.868 0.051 0.000 0.868 143 T HN 0.523 nan 8.240 nan 0.000 0.444 144 K N 0.769 121.277 120.400 0.180 0.000 2.057 144 K HA -0.165 4.155 4.320 0.001 0.000 0.207 144 K C 2.351 178.933 176.600 -0.029 0.000 1.049 144 K CA 1.494 57.886 56.287 0.176 0.000 0.931 144 K CB -0.053 32.469 32.500 0.037 0.000 0.714 144 K HN 0.161 nan 8.250 nan 0.000 0.440 145 E N 0.281 120.449 120.200 -0.053 0.000 2.110 145 E HA -0.212 4.138 4.350 0.001 0.000 0.193 145 E C 1.650 178.142 176.600 -0.180 0.000 0.988 145 E CA 1.314 57.630 56.400 -0.141 0.000 0.804 145 E CB -0.401 29.265 29.700 -0.057 0.000 0.745 145 E HN 0.363 nan 8.360 nan 0.000 0.458 146 F N -0.116 119.686 119.950 -0.247 0.000 2.065 146 F HA -0.217 4.311 4.527 0.000 0.000 0.298 146 F C 1.699 177.237 175.800 -0.436 0.000 1.112 146 F CA 1.801 59.582 58.000 -0.365 0.000 1.212 146 F CB -0.527 38.174 39.000 -0.498 0.000 0.975 146 F HN 0.073 nan 8.300 nan 0.000 0.476 147 F N 0.472 120.252 119.950 -0.284 0.000 2.186 147 F HA -0.042 4.486 4.527 0.001 0.000 0.299 147 F C 2.714 178.053 175.800 -0.768 0.000 1.090 147 F CA 1.644 59.442 58.000 -0.338 0.000 1.307 147 F CB -0.887 38.195 39.000 0.138 0.000 1.019 147 F HN -0.099 nan 8.300 nan 0.000 0.489 148 R N 0.481 120.286 120.500 -1.158 0.000 2.096 148 R HA -0.175 4.165 4.340 0.001 0.000 0.235 148 R C 1.926 177.773 176.300 -0.755 0.000 1.127 148 R CA 1.466 56.515 56.100 -1.752 0.000 0.968 148 R CB -0.133 29.420 30.300 -1.246 0.000 0.861 148 R HN 0.030 nan 8.270 nan 0.000 0.440 149 R N 0.361 120.554 120.500 -0.511 0.000 2.359 149 R HA 0.168 4.508 4.340 0.001 0.000 0.231 149 R C -0.494 175.623 176.300 -0.304 0.000 0.913 149 R CA 0.035 55.945 56.100 -0.317 0.000 1.075 149 R CB 0.112 30.267 30.300 -0.241 0.000 1.087 149 R HN 0.035 nan 8.270 nan 0.000 0.515 150 S N 0.319 115.792 115.700 -0.378 0.000 2.523 150 S HA 0.131 4.601 4.470 0.001 0.000 0.275 150 S C 0.681 175.220 174.600 -0.100 0.000 1.281 150 S CA -0.611 57.400 58.200 -0.315 0.000 1.050 150 S CB 0.621 63.562 63.200 -0.431 0.000 0.937 150 S HN 0.498 nan 8.310 nan 0.000 0.492 151 K N 4.662 125.020 120.400 -0.071 0.000 2.358 151 K HA 0.286 4.607 4.320 0.001 0.000 0.197 151 K C 0.703 177.295 176.600 -0.014 0.000 1.025 151 K CA -0.393 55.880 56.287 -0.022 0.000 1.104 151 K CB 0.144 32.628 32.500 -0.026 0.000 0.855 151 K HN 0.541 nan 8.250 nan 0.000 0.531 152 I N 2.240 122.798 120.570 -0.020 0.000 2.416 152 I HA 0.117 4.287 4.170 0.001 0.000 0.288 152 I C 1.207 177.264 176.117 -0.100 0.000 1.051 152 I CA 0.305 61.559 61.300 -0.076 0.000 1.375 152 I CB 0.756 38.681 38.000 -0.125 0.000 1.407 152 I HN 0.304 nan 8.210 nan 0.000 0.516 153 A N 7.389 130.154 122.820 -0.091 0.000 1.883 153 A HA -0.272 4.049 4.320 0.001 0.000 0.232 153 A C 2.023 179.575 177.584 -0.053 0.000 1.671 153 A CA 3.163 55.164 52.037 -0.060 0.000 0.748 153 A CB -1.323 17.636 19.000 -0.069 0.000 0.850 153 A HN 0.722 nan 8.150 nan 0.000 0.488 154 V N -1.159 118.651 119.914 -0.173 0.000 2.255 154 V HA -0.270 3.850 4.120 0.001 0.000 0.247 154 V C 2.398 178.564 176.094 0.120 0.000 1.051 154 V CA 2.394 64.626 62.300 -0.114 0.000 1.018 154 V CB -1.128 30.530 31.823 -0.275 0.000 0.641 154 V HN 0.553 nan 8.190 nan 0.000 0.445 155 F N 0.330 120.397 119.950 0.196 0.000 2.186 155 F HA -0.100 4.428 4.527 0.000 0.000 0.299 155 F C 2.388 178.397 175.800 0.348 0.000 1.090 155 F CA 1.067 59.268 58.000 0.336 0.000 1.307 155 F CB -1.106 37.971 39.000 0.127 0.000 1.019 155 F HN 0.249 nan 8.300 nan 0.000 0.489 156 D N 0.694 121.306 120.400 0.353 0.000 2.097 156 D HA -0.163 4.477 4.640 0.001 0.000 0.195 156 D C 1.971 178.472 176.300 0.335 0.000 0.989 156 D CA 1.151 55.336 54.000 0.308 0.000 0.827 156 D CB 0.164 41.067 40.800 0.171 0.000 0.966 156 D HN 0.101 nan 8.370 nan 0.000 0.456 157 K N 0.153 120.707 120.400 0.256 0.000 2.097 157 K HA -0.074 4.246 4.320 0.001 0.000 0.206 157 K C 2.341 179.123 176.600 0.304 0.000 1.049 157 K CA 0.515 56.936 56.287 0.223 0.000 0.933 157 K CB -0.404 32.188 32.500 0.152 0.000 0.717 157 K HN 0.362 nan 8.250 nan 0.000 0.442 158 M N -0.657 119.183 119.600 0.400 0.000 2.117 158 M HA -0.163 4.317 4.480 0.001 0.000 0.262 158 M C 2.155 178.727 176.300 0.453 0.000 1.065 158 M CA 1.488 57.085 55.300 0.495 0.000 1.114 158 M CB -0.350 32.552 32.600 0.504 0.000 1.361 158 M HN 0.325 nan 8.290 nan 0.000 0.408 159 W N 1.115 122.581 121.300 0.277 0.000 2.358 159 W HA -0.190 4.470 4.660 0.001 0.000 0.303 159 W C 1.731 178.336 176.519 0.143 0.000 1.208 159 W CA 1.714 59.187 57.345 0.214 0.000 1.274 159 W CB -0.310 29.303 29.460 0.255 0.000 1.138 159 W HN 0.162 nan 8.180 nan 0.000 0.515 160 T N 0.466 115.067 114.554 0.079 0.000 2.699 160 T HA -0.331 4.019 4.350 0.001 0.000 0.268 160 T C 1.319 175.933 174.700 -0.143 0.000 1.036 160 T CA 2.143 64.195 62.100 -0.079 0.000 1.147 160 T CB -0.905 68.003 68.868 0.066 0.000 0.862 160 T HN 0.395 nan 8.240 nan 0.000 0.446 161 Y N 1.478 121.699 120.300 -0.133 0.000 2.163 161 Y HA -0.020 4.531 4.550 0.000 0.000 0.288 161 Y C 2.251 177.954 175.900 -0.328 0.000 1.136 161 Y CA 1.194 59.178 58.100 -0.192 0.000 1.147 161 Y CB -0.469 37.901 38.460 -0.150 0.000 0.987 161 Y HN 0.112 nan 8.280 nan 0.000 0.509 162 M N 0.498 119.658 119.600 -0.734 0.000 2.132 162 M HA -0.148 4.332 4.480 0.001 0.000 0.263 162 M C 2.153 177.990 176.300 -0.772 0.000 1.065 162 M CA 2.182 56.932 55.300 -0.916 0.000 1.122 162 M CB -0.385 31.935 32.600 -0.467 0.000 1.365 162 M HN 0.296 nan 8.290 nan 0.000 0.411 163 R N -0.068 119.943 120.500 -0.815 0.000 2.193 163 R HA 0.027 4.367 4.340 0.001 0.000 0.229 163 R C 1.338 177.400 176.300 -0.397 0.000 1.110 163 R CA 1.694 57.366 56.100 -0.714 0.000 0.988 163 R CB -0.869 28.654 30.300 -1.295 0.000 0.871 163 R HN 0.118 nan 8.270 nan 0.000 0.458 164 S N -0.200 115.247 115.700 -0.421 0.000 2.520 164 S HA 0.421 4.891 4.470 0.001 0.000 0.219 164 S C 0.576 174.995 174.600 -0.302 0.000 1.028 164 S CA -0.086 57.944 58.200 -0.283 0.000 0.921 164 S CB 0.484 63.554 63.200 -0.217 0.000 0.844 164 S HN 0.565 nan 8.310 nan 0.000 0.495 165 A N 1.920 124.443 122.820 -0.494 0.000 2.613 165 A HA 0.259 4.579 4.320 0.001 0.000 0.230 165 A C 0.216 177.630 177.584 -0.283 0.000 1.051 165 A CA 0.627 52.366 52.037 -0.498 0.000 0.754 165 A CB -0.021 18.476 19.000 -0.839 0.000 0.979 165 A HN 0.307 nan 8.150 nan 0.000 0.510 166 E N 1.555 121.643 120.200 -0.187 0.000 2.287 166 E HA 0.573 4.924 4.350 0.001 0.000 0.274 166 E C -2.558 173.994 176.600 -0.081 0.000 0.896 166 E CA -1.119 55.211 56.400 -0.116 0.000 0.788 166 E CB 0.799 30.448 29.700 -0.085 0.000 1.244 166 E HN 0.625 nan 8.360 nan 0.000 0.408 167 P HA 0.172 nan 4.420 nan 0.000 0.271 167 P C -0.718 176.514 177.300 -0.114 0.000 1.244 167 P CA -0.578 62.476 63.100 -0.077 0.000 0.793 167 P CB 0.643 32.305 31.700 -0.063 0.000 0.984 168 S N -0.185 115.459 115.700 -0.093 0.000 2.552 168 S HA 0.043 4.514 4.470 0.001 0.000 0.289 168 S C 1.035 175.536 174.600 -0.165 0.000 1.304 168 S CA -0.317 57.815 58.200 -0.113 0.000 1.063 168 S CB -0.046 63.164 63.200 0.018 0.000 0.848 168 S HN 0.329 nan 8.310 nan 0.000 0.499 169 V N 3.311 123.016 119.914 -0.350 0.000 3.647 169 V HA 0.425 4.546 4.120 0.001 0.000 0.279 169 V C 0.154 176.155 176.094 -0.156 0.000 1.314 169 V CA -0.119 62.033 62.300 -0.247 0.000 1.125 169 V CB -1.110 30.492 31.823 -0.370 0.000 0.907 169 V HN 0.609 nan 8.190 nan 0.000 0.434 170 F N 1.740 121.748 119.950 0.098 0.000 2.371 170 F HA 0.696 5.224 4.527 0.001 0.000 0.329 170 F C 0.333 176.209 175.800 0.126 0.000 1.107 170 F CA -0.810 57.282 58.000 0.153 0.000 1.137 170 F CB 1.508 40.580 39.000 0.120 0.000 1.214 170 F HN 0.045 nan 8.300 nan 0.000 0.536 171 V N 0.351 120.494 119.914 0.383 0.000 3.001 171 V HA 0.639 4.760 4.120 0.001 0.000 0.314 171 V C 0.403 176.618 176.094 0.201 0.000 1.099 171 V CA -1.079 61.348 62.300 0.212 0.000 0.989 171 V CB 1.947 33.840 31.823 0.117 0.000 1.040 171 V HN 0.714 nan 8.190 nan 0.000 0.434 172 R N 1.783 122.361 120.500 0.129 0.000 2.119 172 R HA 0.198 4.538 4.340 0.001 0.000 0.222 172 R C 0.844 177.225 176.300 0.135 0.000 1.088 172 R CA 1.735 57.906 56.100 0.118 0.000 0.984 172 R CB -0.333 30.012 30.300 0.075 0.000 0.884 172 R HN 1.128 nan 8.270 nan 0.000 0.447 173 T N -5.382 109.246 114.554 0.124 0.000 2.883 173 T HA 0.277 4.628 4.350 0.001 0.000 0.301 173 T C 0.633 175.416 174.700 0.138 0.000 1.158 173 T CA -0.451 61.734 62.100 0.142 0.000 1.007 173 T CB 1.559 70.480 68.868 0.090 0.000 1.186 173 T HN -0.060 nan 8.240 nan 0.000 0.499 174 T N 1.339 116.011 114.554 0.197 0.000 2.720 174 T HA -0.076 4.274 4.350 0.001 0.000 0.268 174 T C 2.393 177.125 174.700 0.053 0.000 1.037 174 T CA 1.886 64.110 62.100 0.207 0.000 1.144 174 T CB -0.869 68.161 68.868 0.269 0.000 0.864 174 T HN 0.867 nan 8.240 nan 0.000 0.444 175 A N 1.273 124.130 122.820 0.063 0.000 1.917 175 A HA -0.203 4.117 4.320 0.001 0.000 0.219 175 A C 2.206 179.769 177.584 -0.035 0.000 1.182 175 A CA 2.064 54.117 52.037 0.026 0.000 0.633 175 A CB -0.641 18.381 19.000 0.037 0.000 0.819 175 A HN 0.633 nan 8.150 nan 0.000 0.448 176 E N -0.739 119.432 120.200 -0.049 0.000 2.106 176 E HA -0.106 4.244 4.350 0.001 0.000 0.192 176 E C 2.052 178.537 176.600 -0.193 0.000 0.984 176 E CA 0.939 57.288 56.400 -0.085 0.000 0.806 176 E CB -0.355 29.319 29.700 -0.044 0.000 0.750 176 E HN 0.543 nan 8.360 nan 0.000 0.458 177 G N 0.357 108.932 108.800 -0.374 0.000 2.394 177 G HA2 -0.184 3.777 3.960 0.001 0.000 0.215 177 G HA3 -0.184 3.777 3.960 0.001 0.000 0.215 177 G C 1.632 176.254 174.900 -0.465 0.000 1.165 177 G CA 0.706 45.331 45.100 -0.792 0.000 0.784 177 G HN 0.201 nan 8.290 nan 0.000 0.535 178 V N 1.599 121.345 119.914 -0.280 0.000 2.358 178 V HA -0.114 4.006 4.120 0.001 0.000 0.246 178 V C 3.329 179.416 176.094 -0.013 0.000 1.047 178 V CA 1.957 64.232 62.300 -0.041 0.000 1.035 178 V CB -0.820 31.023 31.823 0.033 0.000 0.658 178 V HN 0.456 nan 8.190 nan 0.000 0.452 179 A N 0.020 122.813 122.820 -0.044 0.000 1.908 179 A HA -0.288 4.032 4.320 0.001 0.000 0.218 179 A C 2.394 179.956 177.584 -0.037 0.000 1.181 179 A CA 2.237 54.256 52.037 -0.030 0.000 0.627 179 A CB -0.593 18.383 19.000 -0.040 0.000 0.818 179 A HN 0.493 nan 8.150 nan 0.000 0.445 180 R N -0.547 119.900 120.500 -0.088 0.000 2.081 180 R HA -0.095 4.245 4.340 0.001 0.000 0.235 180 R C 1.945 178.259 176.300 0.024 0.000 1.131 180 R CA 1.710 57.723 56.100 -0.144 0.000 0.960 180 R CB -0.396 29.652 30.300 -0.419 0.000 0.856 180 R HN 0.314 nan 8.270 nan 0.000 0.436 181 V N 0.812 120.838 119.914 0.187 0.000 2.295 181 V HA -0.237 3.884 4.120 0.001 0.000 0.246 181 V C 2.381 178.558 176.094 0.139 0.000 1.049 181 V CA 1.991 64.454 62.300 0.271 0.000 1.024 181 V CB -0.499 31.472 31.823 0.246 0.000 0.648 181 V HN 0.376 nan 8.190 nan 0.000 0.447 182 R N 0.722 121.274 120.500 0.086 0.000 2.096 182 R HA -0.155 4.186 4.340 0.001 0.000 0.235 182 R C 2.134 178.458 176.300 0.042 0.000 1.127 182 R CA 1.655 57.789 56.100 0.056 0.000 0.968 182 R CB -0.245 30.078 30.300 0.038 0.000 0.861 182 R HN 0.654 nan 8.270 nan 0.000 0.440 183 K N -0.738 119.678 120.400 0.027 0.000 2.404 183 K HA 0.191 4.512 4.320 0.001 0.000 0.194 183 K C 0.761 177.372 176.600 0.019 0.000 1.023 183 K CA 0.420 56.716 56.287 0.014 0.000 1.094 183 K CB 0.745 33.240 32.500 -0.007 0.000 0.841 183 K HN -0.159 nan 8.250 nan 0.000 0.523 184 S N 1.753 117.480 115.700 0.045 0.000 2.634 184 S HA 0.079 4.550 4.470 0.001 0.000 0.221 184 S C 0.167 174.808 174.600 0.068 0.000 0.952 184 S CA -0.211 58.026 58.200 0.061 0.000 0.930 184 S CB -0.168 63.104 63.200 0.121 0.000 0.780 184 S HN 0.484 nan 8.310 nan 0.000 0.498 185 K N 0.659 121.092 120.400 0.054 0.000 3.048 185 K HA -0.257 4.064 4.320 0.001 0.000 0.274 185 K C 0.721 177.355 176.600 0.056 0.000 1.098 185 K CA 0.630 56.945 56.287 0.047 0.000 0.807 185 K CB -1.642 30.880 32.500 0.036 0.000 1.217 185 K HN 0.645 nan 8.250 nan 0.000 0.477 186 G N -0.118 108.728 108.800 0.077 0.000 2.157 186 G HA2 -0.343 3.617 3.960 0.001 0.000 0.248 186 G HA3 -0.343 3.617 3.960 0.001 0.000 0.248 186 G C 0.257 175.211 174.900 0.090 0.000 0.979 186 G CA 0.656 45.803 45.100 0.078 0.000 0.650 186 G HN 0.576 nan 8.290 nan 0.000 0.529 187 K N -1.071 119.397 120.400 0.113 0.000 2.417 187 K HA 0.442 4.762 4.320 0.001 0.000 0.196 187 K C 0.182 176.909 176.600 0.213 0.000 1.023 187 K CA -0.251 56.112 56.287 0.125 0.000 1.122 187 K CB 0.468 33.028 32.500 0.100 0.000 0.850 187 K HN 0.470 nan 8.250 nan 0.000 0.521 188 Y N 0.600 120.946 120.300 0.076 0.000 2.433 188 Y HA 0.502 5.052 4.550 0.001 0.000 0.337 188 Y C -1.685 174.295 175.900 0.134 0.000 1.026 188 Y CA -1.042 57.122 58.100 0.106 0.000 1.037 188 Y CB 2.067 40.574 38.460 0.079 0.000 1.245 188 Y HN 0.120 nan 8.280 nan 0.000 0.443 189 A N 4.975 127.533 122.820 -0.437 0.000 2.365 189 A HA 0.638 4.958 4.320 0.001 0.000 0.318 189 A C -2.438 174.891 177.584 -0.426 0.000 1.091 189 A CA -0.573 51.313 52.037 -0.253 0.000 0.763 189 A CB 0.845 19.774 19.000 -0.118 0.000 1.248 189 A HN 0.690 nan 8.150 nan 0.000 0.442 190 Y N 2.065 122.224 120.300 -0.235 0.000 2.352 190 Y HA 0.611 5.161 4.550 0.001 0.000 0.339 190 Y C -0.914 174.996 175.900 0.017 0.000 0.992 190 Y CA -1.201 56.849 58.100 -0.083 0.000 1.100 190 Y CB 1.377 39.915 38.460 0.129 0.000 1.192 190 Y HN 0.557 nan 8.280 nan 0.000 0.458 191 L N 8.351 129.318 121.223 -0.427 0.000 2.255 191 L HA 0.519 4.860 4.340 0.001 0.000 0.289 191 L C -0.600 175.934 176.870 -0.559 0.000 1.046 191 L CA -0.444 54.209 54.840 -0.311 0.000 0.816 191 L CB 0.337 42.362 42.059 -0.057 0.000 1.197 191 L HN 0.641 nan 8.230 nan 0.000 0.427 192 L N -0.052 120.956 121.223 -0.359 0.000 2.502 192 L HA 0.651 4.991 4.340 0.001 0.000 0.253 192 L C -0.777 176.038 176.870 -0.092 0.000 1.070 192 L CA -1.100 53.591 54.840 -0.247 0.000 0.871 192 L CB 1.928 43.902 42.059 -0.141 0.000 1.487 192 L HN 0.336 nan 8.230 nan 0.000 0.408 193 E N 0.594 120.772 120.200 -0.037 0.000 2.373 193 E HA 0.081 4.431 4.350 0.001 0.000 0.267 193 E C 0.935 177.561 176.600 0.043 0.000 1.032 193 E CA 0.413 56.796 56.400 -0.029 0.000 0.889 193 E CB 1.347 31.050 29.700 0.004 0.000 0.984 193 E HN 0.764 nan 8.360 nan 0.000 0.425 194 S N 1.830 117.528 115.700 -0.004 0.000 2.392 194 S HA -0.294 4.176 4.470 0.001 0.000 0.232 194 S C 1.979 176.665 174.600 0.143 0.000 1.041 194 S CA 1.972 60.198 58.200 0.043 0.000 1.026 194 S CB -1.001 62.187 63.200 -0.020 0.000 0.845 194 S HN 0.751 nan 8.310 nan 0.000 0.465 195 T N 0.841 115.491 114.554 0.160 0.000 2.635 195 T HA -0.115 4.235 4.350 0.001 0.000 0.267 195 T C 1.897 176.947 174.700 0.583 0.000 1.040 195 T CA 1.662 63.964 62.100 0.337 0.000 1.156 195 T CB -0.577 68.544 68.868 0.423 0.000 0.863 195 T HN 0.242 nan 8.240 nan 0.000 0.430 196 M N 1.777 121.650 119.600 0.456 0.000 2.132 196 M HA 0.037 4.517 4.480 0.001 0.000 0.263 196 M C 2.416 178.934 176.300 0.364 0.000 1.065 196 M CA 1.129 56.679 55.300 0.416 0.000 1.122 196 M CB -1.704 31.100 32.600 0.339 0.000 1.365 196 M HN 0.309 nan 8.290 nan 0.000 0.411 197 N N 1.048 119.916 118.700 0.281 0.000 2.036 197 N HA -0.192 4.548 4.740 0.001 0.000 0.195 197 N C 1.527 177.178 175.510 0.235 0.000 1.037 197 N CA 1.754 54.938 53.050 0.223 0.000 0.855 197 N CB -0.127 38.453 38.487 0.155 0.000 1.033 197 N HN 0.445 nan 8.380 nan 0.000 0.423 198 E N -1.246 119.129 120.200 0.292 0.000 2.110 198 E HA -0.211 4.139 4.350 0.001 0.000 0.193 198 E C 1.722 178.536 176.600 0.356 0.000 0.988 198 E CA 0.984 57.585 56.400 0.334 0.000 0.804 198 E CB -0.243 29.687 29.700 0.384 0.000 0.745 198 E HN 0.471 nan 8.360 nan 0.000 0.458 199 Y N 1.311 121.769 120.300 0.263 0.000 2.133 199 Y HA -0.207 4.343 4.550 0.001 0.000 0.287 199 Y C 1.971 177.848 175.900 -0.038 0.000 1.134 199 Y CA 1.289 59.349 58.100 -0.067 0.000 1.133 199 Y CB -0.115 38.121 38.460 -0.375 0.000 0.987 199 Y HN -0.044 nan 8.280 nan 0.000 0.502 200 I N 0.912 121.456 120.570 -0.044 0.000 2.286 200 I HA -0.285 3.886 4.170 0.001 0.000 0.248 200 I C 2.386 178.453 176.117 -0.084 0.000 1.115 200 I CA 1.825 63.064 61.300 -0.101 0.000 1.392 200 I CB -1.352 36.701 38.000 0.089 0.000 1.065 200 I HN 0.441 nan 8.210 nan 0.000 0.418 201 E N 0.599 120.805 120.200 0.010 0.000 2.209 201 E HA -0.229 4.122 4.350 0.001 0.000 0.196 201 E C 1.404 178.008 176.600 0.006 0.000 0.993 201 E CA 0.921 57.343 56.400 0.038 0.000 0.819 201 E CB 0.240 29.999 29.700 0.099 0.000 0.745 201 E HN 0.420 nan 8.360 nan 0.000 0.477 202 Q N 0.232 119.998 119.800 -0.057 0.000 2.246 202 Q HA 0.162 4.503 4.340 0.001 0.000 0.202 202 Q C -0.178 175.729 176.000 -0.155 0.000 0.883 202 Q CA 0.215 55.982 55.803 -0.059 0.000 0.952 202 Q CB 0.677 29.409 28.738 -0.010 0.000 1.078 202 Q HN 0.161 nan 8.270 nan 0.000 0.493 203 R N 0.379 120.760 120.500 -0.199 0.000 2.778 203 R HA 0.435 4.775 4.340 0.001 0.000 0.277 203 R C -0.136 176.112 176.300 -0.087 0.000 0.977 203 R CA -0.793 55.196 56.100 -0.185 0.000 0.950 203 R CB 1.776 31.898 30.300 -0.296 0.000 1.165 203 R HN -0.066 nan 8.270 nan 0.000 0.474 204 K N 2.192 122.558 120.400 -0.056 0.000 2.380 204 K HA 0.065 4.386 4.320 0.001 0.000 0.267 204 K C -1.475 175.114 176.600 -0.018 0.000 0.990 204 K CA -1.003 55.270 56.287 -0.025 0.000 0.946 204 K CB 0.425 32.918 32.500 -0.013 0.000 0.937 204 K HN 0.348 nan 8.250 nan 0.000 0.491 205 P HA 0.057 nan 4.420 nan 0.000 0.256 205 P C -0.698 176.604 177.300 0.004 0.000 1.335 205 P CA 0.018 63.119 63.100 0.002 0.000 0.808 205 P CB -0.487 31.218 31.700 0.008 0.000 1.305 206 c N 1.093 119.692 118.600 -0.002 0.000 4.167 206 c HA -0.115 4.455 4.570 0.001 0.000 0.302 206 c C 1.196 175.296 174.090 0.016 0.000 1.384 206 c CA 0.869 57.201 56.329 0.004 0.000 2.041 206 c CB -3.170 39.344 42.510 0.006 0.000 1.303 206 c HN 0.519 nan 8.230 nan 0.000 0.718 207 D N -0.301 120.111 120.400 0.021 0.000 2.395 207 D HA 0.135 4.775 4.640 0.001 0.000 0.213 207 D C 0.573 176.897 176.300 0.040 0.000 1.110 207 D CA 0.845 54.863 54.000 0.029 0.000 0.835 207 D CB 0.173 40.990 40.800 0.028 0.000 0.965 207 D HN 0.718 nan 8.370 nan 0.000 0.505 208 T N -1.900 112.681 114.554 0.044 0.000 2.926 208 T HA 0.725 5.075 4.350 0.001 0.000 0.289 208 T C -0.062 174.673 174.700 0.058 0.000 1.054 208 T CA -0.956 61.180 62.100 0.059 0.000 1.015 208 T CB 2.410 71.324 68.868 0.077 0.000 1.167 208 T HN 0.248 nan 8.240 nan 0.000 0.526 209 M N -0.191 119.448 119.600 0.065 0.000 2.534 209 M HA 0.574 5.054 4.480 0.001 0.000 0.280 209 M C -1.579 174.762 176.300 0.067 0.000 1.217 209 M CA -1.017 54.321 55.300 0.064 0.000 0.893 209 M CB 2.303 34.933 32.600 0.050 0.000 1.730 209 M HN 0.727 nan 8.290 nan 0.000 0.483 210 K N 2.557 122.999 120.400 0.070 0.000 2.234 210 K HA 0.645 4.966 4.320 0.001 0.000 0.282 210 K C -1.196 175.430 176.600 0.043 0.000 1.039 210 K CA -0.605 55.719 56.287 0.063 0.000 0.928 210 K CB 1.178 33.723 32.500 0.075 0.000 1.039 210 K HN 0.714 nan 8.250 nan 0.000 0.470 211 V N 0.583 120.515 119.914 0.030 0.000 2.656 211 V HA 0.872 4.993 4.120 0.001 0.000 0.307 211 V C 0.063 176.166 176.094 0.014 0.000 1.051 211 V CA 0.091 62.403 62.300 0.020 0.000 0.893 211 V CB 0.677 32.508 31.823 0.013 0.000 0.999 211 V HN 1.105 nan 8.190 nan 0.000 0.426 212 G N 2.366 111.173 108.800 0.013 0.000 2.795 212 G HA2 0.366 4.326 3.960 0.001 0.000 0.664 212 G HA3 0.366 4.326 3.960 0.001 0.000 0.664 212 G C 0.138 175.044 174.900 0.011 0.000 1.381 212 G CA -0.094 45.014 45.100 0.013 0.000 0.853 212 G HN 2.081 nan 8.290 nan 0.000 0.545 213 G N -0.420 108.387 108.800 0.012 0.000 2.528 213 G HA2 0.542 4.503 3.960 0.001 0.000 0.289 213 G HA3 0.542 4.503 3.960 0.001 0.000 0.289 213 G C 0.140 175.035 174.900 -0.008 0.000 1.192 213 G CA -0.202 44.898 45.100 0.001 0.000 0.921 213 G HN 0.843 nan 8.290 nan 0.000 0.512 214 N N -0.676 118.002 118.700 -0.036 0.000 2.441 214 N HA 0.048 4.788 4.740 0.001 0.000 0.251 214 N C 1.091 176.555 175.510 -0.077 0.000 1.242 214 N CA -0.533 52.469 53.050 -0.080 0.000 0.898 214 N CB 1.337 39.755 38.487 -0.114 0.000 1.100 214 N HN 0.144 nan 8.380 nan 0.000 0.443 215 L N 0.560 121.688 121.223 -0.158 0.000 2.341 215 L HA 0.066 4.407 4.340 0.001 0.000 0.214 215 L C 0.481 177.223 176.870 -0.212 0.000 1.115 215 L CA 1.167 55.913 54.840 -0.157 0.000 0.820 215 L CB -0.710 41.076 42.059 -0.456 0.000 0.944 215 L HN 0.682 nan 8.230 nan 0.000 0.452 216 D N -3.992 116.219 120.400 -0.315 0.000 2.692 216 D HA 0.366 5.007 4.640 0.001 0.000 0.303 216 D C -0.901 175.262 176.300 -0.228 0.000 1.278 216 D CA -0.676 53.166 54.000 -0.264 0.000 0.852 216 D CB 1.012 41.549 40.800 -0.438 0.000 1.375 216 D HN -0.262 nan 8.370 nan 0.000 0.453 217 S N -0.792 114.797 115.700 -0.185 0.000 2.647 217 S HA 0.684 5.154 4.470 0.001 0.000 0.300 217 S C -0.502 173.979 174.600 -0.198 0.000 1.129 217 S CA -0.925 57.166 58.200 -0.180 0.000 1.029 217 S CB 1.209 64.332 63.200 -0.129 0.000 1.007 217 S HN 0.633 nan 8.310 nan 0.000 0.484 218 K N 1.086 121.337 120.400 -0.248 0.000 2.228 218 K HA 0.883 5.203 4.320 0.001 0.000 0.261 218 K C -0.422 175.974 176.600 -0.339 0.000 0.941 218 K CA -1.278 54.850 56.287 -0.266 0.000 0.792 218 K CB 0.839 33.178 32.500 -0.268 0.000 1.495 218 K HN 0.626 nan 8.250 nan 0.000 0.387 219 G N -0.446 108.128 108.800 -0.376 0.000 2.660 219 G HA2 0.542 4.502 3.960 0.001 0.000 0.290 219 G HA3 0.542 4.502 3.960 0.001 0.000 0.290 219 G C -2.055 172.571 174.900 -0.457 0.000 1.432 219 G CA -0.650 44.161 45.100 -0.481 0.000 0.807 219 G HN 0.288 nan 8.290 nan 0.000 0.485 220 Y N -0.370 119.596 120.300 -0.558 0.000 2.361 220 Y HA 0.721 5.271 4.550 0.001 0.000 0.332 220 Y C 0.882 176.358 175.900 -0.705 0.000 1.101 220 Y CA -0.922 56.770 58.100 -0.679 0.000 1.137 220 Y CB 2.055 39.914 38.460 -1.001 0.000 1.207 220 Y HN 0.743 nan 8.280 nan 0.000 0.463 221 G N 1.925 110.700 108.800 -0.043 0.000 2.574 221 G HA2 0.634 4.595 3.960 0.001 0.000 0.299 221 G HA3 0.634 4.595 3.960 0.001 0.000 0.299 221 G C -1.372 173.891 174.900 0.604 0.000 1.298 221 G CA -0.973 44.302 45.100 0.292 0.000 0.952 221 G HN 0.559 nan 8.290 nan 0.000 0.477 222 I N 1.383 122.272 120.570 0.531 0.000 2.416 222 I HA 0.409 4.579 4.170 0.001 0.000 0.288 222 I C 0.810 177.029 176.117 0.170 0.000 1.051 222 I CA -0.192 61.299 61.300 0.318 0.000 1.375 222 I CB 1.429 39.543 38.000 0.189 0.000 1.407 222 I HN 0.502 nan 8.210 nan 0.000 0.516 223 A N 5.129 127.951 122.820 0.004 0.000 2.312 223 A HA 0.823 5.143 4.320 0.001 0.000 0.326 223 A C -0.083 177.367 177.584 -0.223 0.000 1.172 223 A CA -0.382 51.481 52.037 -0.290 0.000 0.821 223 A CB 0.964 19.627 19.000 -0.563 0.000 1.166 223 A HN 0.720 nan 8.150 nan 0.000 0.493 224 T N 0.154 114.554 114.554 -0.256 0.000 2.896 224 T HA 0.782 5.132 4.350 0.001 0.000 0.297 224 T C -3.151 171.414 174.700 -0.226 0.000 1.108 224 T CA -1.964 60.020 62.100 -0.194 0.000 1.004 224 T CB 1.840 70.627 68.868 -0.134 0.000 1.159 224 T HN 0.438 nan 8.240 nan 0.000 0.499 225 P HA 0.257 nan 4.420 nan 0.000 0.272 225 P C -0.527 176.673 177.300 -0.167 0.000 1.230 225 P CA -0.518 62.463 63.100 -0.198 0.000 0.788 225 P CB 0.542 32.144 31.700 -0.163 0.000 0.949 226 K N 1.133 121.432 120.400 -0.169 0.000 2.484 226 K HA 0.280 4.600 4.320 0.001 0.000 0.280 226 K C 1.363 177.906 176.600 -0.096 0.000 1.013 226 K CA 1.608 57.818 56.287 -0.129 0.000 1.029 226 K CB -1.123 31.302 32.500 -0.125 0.000 0.902 226 K HN 0.798 nan 8.250 nan 0.000 0.481 227 G N 1.997 110.752 108.800 -0.075 0.000 2.160 227 G HA2 -0.284 3.677 3.960 0.001 0.000 0.251 227 G HA3 -0.284 3.677 3.960 0.001 0.000 0.251 227 G C 0.113 174.977 174.900 -0.059 0.000 1.008 227 G CA 0.498 45.564 45.100 -0.058 0.000 0.724 227 G HN 0.696 nan 8.290 nan 0.000 0.514 228 S N -0.358 115.299 115.700 -0.071 0.000 2.580 228 S HA 0.571 5.041 4.470 0.001 0.000 0.274 228 S C 1.816 176.382 174.600 -0.057 0.000 1.329 228 S CA 0.750 58.906 58.200 -0.073 0.000 1.036 228 S CB 1.016 64.159 63.200 -0.094 0.000 0.919 228 S HN 1.375 nan 8.310 nan 0.000 0.515 229 S N 4.098 119.765 115.700 -0.055 0.000 2.562 229 S HA 0.111 4.582 4.470 0.001 0.000 0.221 229 S C 1.384 175.963 174.600 -0.034 0.000 0.975 229 S CA 0.098 58.276 58.200 -0.038 0.000 0.918 229 S CB -0.426 62.754 63.200 -0.034 0.000 0.772 229 S HN 0.707 nan 8.310 nan 0.000 0.531 230 L N 0.917 122.106 121.223 -0.057 0.000 2.416 230 L HA 0.286 4.626 4.340 0.001 0.000 0.216 230 L C 2.753 179.612 176.870 -0.018 0.000 1.098 230 L CA 0.440 55.251 54.840 -0.048 0.000 0.840 230 L CB -0.992 40.994 42.059 -0.122 0.000 0.981 230 L HN 0.450 nan 8.230 nan 0.000 0.462 231 G N 1.329 110.110 108.800 -0.032 0.000 2.631 231 G HA2 -0.441 3.519 3.960 0.001 0.000 0.219 231 G HA3 -0.441 3.519 3.960 0.001 0.000 0.219 231 G C 1.284 176.189 174.900 0.007 0.000 1.214 231 G CA 1.602 46.691 45.100 -0.019 0.000 0.785 231 G HN 0.426 nan 8.290 nan 0.000 0.596 232 N N 1.278 119.983 118.700 0.008 0.000 2.036 232 N HA -0.064 4.676 4.740 0.001 0.000 0.195 232 N C 2.410 177.938 175.510 0.030 0.000 1.037 232 N CA 2.518 55.579 53.050 0.018 0.000 0.855 232 N CB -0.611 37.884 38.487 0.013 0.000 1.033 232 N HN 0.336 nan 8.380 nan 0.000 0.423 233 A N 0.108 122.951 122.820 0.039 0.000 1.865 233 A HA -0.113 4.207 4.320 0.001 0.000 0.217 233 A C 2.512 180.136 177.584 0.067 0.000 1.191 233 A CA 2.053 54.125 52.037 0.058 0.000 0.623 233 A CB -1.146 17.904 19.000 0.083 0.000 0.826 233 A HN 0.216 nan 8.150 nan 0.000 0.444 234 V N 0.928 120.888 119.914 0.077 0.000 2.332 234 V HA -0.302 3.819 4.120 0.001 0.000 0.248 234 V C 2.447 178.580 176.094 0.065 0.000 1.055 234 V CA 2.417 64.766 62.300 0.082 0.000 1.038 234 V CB -1.259 30.611 31.823 0.078 0.000 0.651 234 V HN 0.764 nan 8.190 nan 0.000 0.450 235 N N 0.417 119.152 118.700 0.059 0.000 2.069 235 N HA -0.163 4.578 4.740 0.001 0.000 0.191 235 N C 1.643 177.180 175.510 0.045 0.000 1.031 235 N CA 1.770 54.856 53.050 0.060 0.000 0.852 235 N CB -0.327 38.190 38.487 0.050 0.000 1.018 235 N HN 0.462 nan 8.380 nan 0.000 0.423 236 L N -0.447 120.795 121.223 0.032 0.000 2.141 236 L HA -0.009 4.331 4.340 0.001 0.000 0.209 236 L C 2.384 179.252 176.870 -0.004 0.000 1.094 236 L CA 0.943 55.792 54.840 0.015 0.000 0.763 236 L CB -0.554 41.514 42.059 0.014 0.000 0.908 236 L HN 0.238 nan 8.230 nan 0.000 0.437 237 A N -0.151 122.670 122.820 0.001 0.000 1.898 237 A HA -0.131 4.189 4.320 0.001 0.000 0.216 237 A C 2.341 179.898 177.584 -0.045 0.000 1.181 237 A CA 1.587 53.600 52.037 -0.040 0.000 0.620 237 A CB -0.716 18.286 19.000 0.002 0.000 0.819 237 A HN 0.171 nan 8.150 nan 0.000 0.442 238 V N 0.248 120.171 119.914 0.014 0.000 2.295 238 V HA -0.267 3.854 4.120 0.001 0.000 0.246 238 V C 2.583 178.701 176.094 0.040 0.000 1.049 238 V CA 1.988 64.319 62.300 0.051 0.000 1.024 238 V CB -0.808 31.090 31.823 0.125 0.000 0.648 238 V HN 0.570 nan 8.190 nan 0.000 0.447 239 L N -0.234 121.006 121.223 0.029 0.000 2.012 239 L HA -0.237 4.103 4.340 0.001 0.000 0.210 239 L C 2.606 179.469 176.870 -0.011 0.000 1.073 239 L CA 2.074 56.924 54.840 0.017 0.000 0.748 239 L CB -0.668 41.398 42.059 0.013 0.000 0.891 239 L HN 0.317 nan 8.230 nan 0.000 0.431 240 K N 0.648 121.021 120.400 -0.044 0.000 2.057 240 K HA -0.181 4.139 4.320 0.001 0.000 0.207 240 K C 2.138 178.681 176.600 -0.095 0.000 1.049 240 K CA 1.328 57.564 56.287 -0.085 0.000 0.931 240 K CB -0.084 32.325 32.500 -0.151 0.000 0.714 240 K HN 0.229 nan 8.250 nan 0.000 0.440 241 L N 0.778 121.940 121.223 -0.102 0.000 2.141 241 L HA -0.171 4.169 4.340 0.001 0.000 0.209 241 L C 2.303 179.167 176.870 -0.009 0.000 1.094 241 L CA 1.135 55.931 54.840 -0.073 0.000 0.763 241 L CB -0.553 41.467 42.059 -0.064 0.000 0.908 241 L HN 0.326 nan 8.230 nan 0.000 0.437 242 N N 0.480 119.190 118.700 0.017 0.000 2.142 242 N HA -0.192 4.549 4.740 0.001 0.000 0.186 242 N C 1.721 177.245 175.510 0.022 0.000 1.023 242 N CA 1.331 54.406 53.050 0.042 0.000 0.852 242 N CB 0.087 38.609 38.487 0.057 0.000 0.998 242 N HN 0.279 nan 8.380 nan 0.000 0.424 243 E N -0.854 119.350 120.200 0.006 0.000 2.274 243 E HA -0.110 4.240 4.350 0.001 0.000 0.194 243 E C 1.373 177.972 176.600 -0.001 0.000 0.996 243 E CA 0.462 56.862 56.400 0.001 0.000 0.840 243 E CB 0.076 29.773 29.700 -0.006 0.000 0.772 243 E HN 0.357 nan 8.360 nan 0.000 0.491 244 Q N -0.790 119.005 119.800 -0.008 0.000 2.432 244 Q HA 0.048 4.389 4.340 0.001 0.000 0.205 244 Q C 1.163 177.169 176.000 0.009 0.000 0.945 244 Q CA 0.891 56.691 55.803 -0.005 0.000 0.924 244 Q CB 0.634 29.361 28.738 -0.019 0.000 1.016 244 Q HN 0.378 nan 8.270 nan 0.000 0.503 245 G N -0.301 108.509 108.800 0.017 0.000 2.175 245 G HA2 -0.324 3.636 3.960 0.001 0.000 0.244 245 G HA3 -0.324 3.636 3.960 0.001 0.000 0.244 245 G C 0.639 175.561 174.900 0.037 0.000 0.982 245 G CA 0.437 45.554 45.100 0.028 0.000 0.641 245 G HN 0.368 nan 8.290 nan 0.000 0.527 246 L N 0.773 122.013 121.223 0.028 0.000 2.012 246 L HA 0.130 4.470 4.340 0.001 0.000 0.210 246 L C 2.786 179.679 176.870 0.039 0.000 1.073 246 L CA 2.706 57.561 54.840 0.025 0.000 0.748 246 L CB -0.431 41.632 42.059 0.006 0.000 0.891 246 L HN 0.389 nan 8.230 nan 0.000 0.431 247 L N -0.554 120.706 121.223 0.062 0.000 2.042 247 L HA -0.235 4.106 4.340 0.001 0.000 0.210 247 L C 2.279 179.260 176.870 0.186 0.000 1.076 247 L CA 1.497 56.420 54.840 0.138 0.000 0.749 247 L CB -1.014 41.167 42.059 0.204 0.000 0.893 247 L HN 0.368 nan 8.230 nan 0.000 0.432 248 D N 0.008 120.484 120.400 0.126 0.000 2.144 248 D HA -0.174 4.466 4.640 0.001 0.000 0.200 248 D C 2.108 178.486 176.300 0.129 0.000 0.978 248 D CA 1.016 55.087 54.000 0.118 0.000 0.833 248 D CB 0.035 40.880 40.800 0.075 0.000 0.961 248 D HN 0.284 nan 8.370 nan 0.000 0.470 249 K N 0.867 121.328 120.400 0.101 0.000 2.026 249 K HA -0.098 4.223 4.320 0.001 0.000 0.208 249 K C 2.289 178.966 176.600 0.129 0.000 1.048 249 K CA 0.759 57.100 56.287 0.090 0.000 0.929 249 K CB -0.109 32.425 32.500 0.056 0.000 0.713 249 K HN 0.076 nan 8.250 nan 0.000 0.439 250 L N 0.713 122.024 121.223 0.148 0.000 2.141 250 L HA -0.159 4.181 4.340 0.001 0.000 0.209 250 L C 2.542 179.731 176.870 0.531 0.000 1.094 250 L CA 1.018 56.003 54.840 0.243 0.000 0.763 250 L CB -0.395 41.630 42.059 -0.057 0.000 0.908 250 L HN 0.176 nan 8.230 nan 0.000 0.437 251 K N 0.725 121.411 120.400 0.476 0.000 2.026 251 K HA -0.143 4.178 4.320 0.001 0.000 0.208 251 K C 1.850 178.694 176.600 0.407 0.000 1.048 251 K CA 1.481 58.006 56.287 0.397 0.000 0.929 251 K CB -0.156 32.410 32.500 0.111 0.000 0.713 251 K HN 0.208 nan 8.250 nan 0.000 0.439 252 N N 0.721 119.606 118.700 0.308 0.000 2.188 252 N HA -0.156 4.584 4.740 0.001 0.000 0.184 252 N C 1.577 177.232 175.510 0.241 0.000 1.018 252 N CA 1.080 54.317 53.050 0.312 0.000 0.858 252 N CB -0.180 38.434 38.487 0.212 0.000 0.989 252 N HN 0.328 nan 8.380 nan 0.000 0.426 253 K N 0.117 120.599 120.400 0.138 0.000 2.032 253 K HA -0.144 4.176 4.320 0.001 0.000 0.209 253 K C 1.432 177.903 176.600 -0.215 0.000 1.048 253 K CA 1.331 57.550 56.287 -0.113 0.000 0.927 253 K CB -0.114 32.212 32.500 -0.290 0.000 0.712 253 K HN 0.181 nan 8.250 nan 0.000 0.441 254 W N -1.084 120.371 121.300 0.258 0.000 2.942 254 W HA 0.090 4.750 4.660 0.000 0.000 0.263 254 W C 1.899 178.451 176.519 0.055 0.000 1.296 254 W CA -0.646 56.781 57.345 0.138 0.000 1.504 254 W CB 0.070 29.574 29.460 0.074 0.000 1.096 254 W HN 0.178 nan 8.180 nan 0.000 0.639 255 W N -1.897 119.455 121.300 0.086 0.000 2.678 255 W HA -0.022 4.638 4.660 0.001 0.000 0.282 255 W C 1.286 177.533 176.519 -0.453 0.000 1.137 255 W CA 0.943 58.161 57.345 -0.212 0.000 1.515 255 W CB -0.634 28.459 29.460 -0.613 0.000 1.101 255 W HN -0.110 nan 8.180 nan 0.000 0.564 256 Y N -0.269 120.249 120.300 0.364 0.000 2.535 256 Y HA 0.055 4.606 4.550 0.000 0.000 0.266 256 Y C 1.855 177.823 175.900 0.112 0.000 1.088 256 Y CA 0.183 58.403 58.100 0.199 0.000 1.285 256 Y CB -0.802 37.761 38.460 0.172 0.000 1.166 256 Y HN -0.219 nan 8.280 nan 0.000 0.525 257 D N 0.633 121.148 120.400 0.192 0.000 2.269 257 D HA -0.051 4.590 4.640 0.001 0.000 0.208 257 D C 1.995 178.318 176.300 0.039 0.000 0.963 257 D CA 1.422 55.473 54.000 0.086 0.000 0.864 257 D CB 0.136 40.946 40.800 0.016 0.000 0.936 257 D HN 0.470 nan 8.370 nan 0.000 0.505 258 K N 0.816 121.242 120.400 0.042 0.000 2.355 258 K HA 0.316 4.636 4.320 0.001 0.000 0.198 258 K C 1.183 177.798 176.600 0.026 0.000 1.039 258 K CA 0.407 56.709 56.287 0.025 0.000 1.075 258 K CB -0.269 nan 32.500 nan 0.000 0.870 258 K HN 0.173 nan 8.250 nan 0.000 0.540 259 G N 1.955 110.780 108.800 0.042 0.000 2.321 259 G HA2 0.210 4.170 3.960 0.001 0.000 0.237 259 G HA3 0.210 4.170 3.960 0.001 0.000 0.237 259 G C 0.373 175.281 174.900 0.014 0.000 1.282 259 G CA 0.375 45.484 45.100 0.015 0.000 0.886 259 G HN 0.664 nan 8.290 nan 0.000 0.528 260 E N 0.378 120.566 120.200 -0.019 0.000 2.558 260 E HA 0.258 4.609 4.350 0.001 0.000 0.205 260 E C 0.128 176.728 176.600 -0.000 0.000 1.006 260 E CA -0.527 55.868 56.400 -0.007 0.000 0.961 260 E CB 0.072 29.760 29.700 -0.019 0.000 1.044 260 E HN 0.321 nan 8.360 nan 0.000 0.465 261 c N 0.000 118.607 118.600 0.012 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.341 56.329 0.020 0.000 1.963 261 c CB 0.000 42.519 42.510 0.014 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568