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 1mto_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKRIGVLTSG GDSPGMNAAI RSVVRKAIYH GVEVYGVYHG YAGLIAGNIK DATA SEQUENCE KLEVGDVGDI IHRGGTILYT ARCPEFKTEE GQKKGIEQLK KHGIEGLVVI DATA SEQUENCE GGDGSYQGAK KLTEHGFPCV GVPGTIDNDI PGTDFTIGFD TALNTVIDAI DATA SEQUENCE DKIRDTATSH ERTWVIEVMG RHAGDIALYS GLAGGAETIL IPEADYDMND DATA SEQUENCE VIARLKRGHE RGKKHSIIIV AEGVGSGVDF GRQIQEATGF ETRVTVLGHV DATA SEQUENCE QRGGSPTAFD RVLASRLGAR AVELLLEGKG GRCVGIQNNQ LVDHDIAEAL DATA SEQUENCE ANKHTIDQRM YALSKELSI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 K N 1.208 121.627 120.400 0.032 0.000 2.521 2 K HA 0.381 4.702 4.320 0.001 0.000 0.213 2 K C -0.591 176.058 176.600 0.081 0.000 1.223 2 K CA 0.430 56.748 56.287 0.052 0.000 1.013 2 K CB 1.214 33.742 32.500 0.047 0.000 1.017 2 K HN 0.794 nan 8.250 nan 0.000 0.591 3 R N 0.972 121.523 120.500 0.086 0.000 2.535 3 R HA 0.400 4.741 4.340 0.001 0.000 0.274 3 R C -1.221 175.154 176.300 0.126 0.000 1.090 3 R CA -0.496 55.691 56.100 0.145 0.000 0.930 3 R CB 1.040 31.445 30.300 0.175 0.000 1.223 3 R HN 0.079 nan 8.270 nan 0.000 0.441 4 I N -0.266 120.396 120.570 0.155 0.000 3.074 4 I HA 0.870 5.040 4.170 0.001 0.000 0.310 4 I C -0.720 175.495 176.117 0.162 0.000 1.153 4 I CA -1.185 60.190 61.300 0.125 0.000 0.993 4 I CB 2.586 40.627 38.000 0.068 0.000 1.237 4 I HN 0.641 nan 8.210 nan 0.000 0.443 5 G N 1.318 110.201 108.800 0.140 0.000 2.519 5 G HA2 0.639 4.599 3.960 0.001 0.000 0.307 5 G HA3 0.639 4.599 3.960 0.001 0.000 0.307 5 G C -1.787 173.143 174.900 0.049 0.000 1.266 5 G CA -0.846 44.326 45.100 0.120 0.000 0.970 5 G HN 0.687 nan 8.290 nan 0.000 0.481 6 V N 1.678 121.589 119.914 -0.005 0.000 2.789 6 V HA 0.852 4.972 4.120 0.001 0.000 0.311 6 V C -1.202 174.819 176.094 -0.121 0.000 1.073 6 V CA -0.709 61.555 62.300 -0.060 0.000 0.921 6 V CB 1.631 33.409 31.823 -0.076 0.000 1.009 6 V HN 1.137 nan 8.190 nan 0.000 0.426 7 L N 3.533 124.664 121.223 -0.153 0.000 2.424 7 L HA 0.947 5.288 4.340 0.001 0.000 0.258 7 L C -0.379 176.362 176.870 -0.216 0.000 0.995 7 L CA -0.332 54.376 54.840 -0.220 0.000 0.821 7 L CB 2.038 43.915 42.059 -0.303 0.000 1.383 7 L HN 0.716 nan 8.230 nan 0.000 0.410 8 T N -1.004 113.424 114.554 -0.211 0.000 2.821 8 T HA 0.703 5.053 4.350 0.001 0.000 0.307 8 T C -0.181 174.432 174.700 -0.145 0.000 1.034 8 T CA -0.314 61.690 62.100 -0.160 0.000 0.953 8 T CB 0.815 69.595 68.868 -0.146 0.000 0.968 8 T HN 0.907 nan 8.240 nan 0.000 0.462 9 S N 2.821 118.445 115.700 -0.128 0.000 2.503 9 S HA 0.874 5.345 4.470 0.001 0.000 0.301 9 S C 0.467 175.065 174.600 -0.004 0.000 1.087 9 S CA 0.603 58.761 58.200 -0.071 0.000 1.042 9 S CB 0.581 63.727 63.200 -0.090 0.000 1.043 9 S HN 2.038 nan 8.310 nan 0.000 0.489 10 G N 2.070 110.883 108.800 0.021 0.000 2.655 10 G HA2 0.192 4.152 3.960 0.001 0.000 0.680 10 G HA3 0.192 4.152 3.960 0.001 0.000 0.680 10 G C 0.149 175.056 174.900 0.011 0.000 1.302 10 G CA -0.424 44.688 45.100 0.020 0.000 0.872 10 G HN 1.423 nan 8.290 nan 0.000 0.540 11 G N 0.617 109.423 108.800 0.011 0.000 2.254 11 G HA2 0.496 4.457 3.960 0.001 0.000 0.253 11 G HA3 0.496 4.457 3.960 0.001 0.000 0.253 11 G C 0.537 175.441 174.900 0.006 0.000 1.246 11 G CA 0.963 46.075 45.100 0.020 0.000 0.946 11 G HN 1.251 nan 8.290 nan 0.000 0.474 12 D N 1.022 121.427 120.400 0.009 0.000 2.390 12 D HA 0.298 4.938 4.640 0.001 0.000 0.236 12 D C 0.344 176.640 176.300 -0.006 0.000 1.189 12 D CA 0.158 54.152 54.000 -0.010 0.000 0.887 12 D CB 0.968 41.759 40.800 -0.014 0.000 1.198 12 D HN 0.467 nan 8.370 nan 0.000 0.444 13 S N -1.019 114.667 115.700 -0.023 0.000 2.607 13 S HA 0.617 5.087 4.470 0.001 0.000 0.273 13 S C -3.138 171.442 174.600 -0.033 0.000 1.148 13 S CA -1.612 56.578 58.200 -0.018 0.000 0.833 13 S CB 1.611 64.803 63.200 -0.014 0.000 1.130 13 S HN 0.269 nan 8.310 nan 0.000 0.470 14 P HA 0.440 nan 4.420 nan 0.000 0.271 14 P C 0.957 178.225 177.300 -0.053 0.000 1.226 14 P CA 0.997 64.074 63.100 -0.038 0.000 0.765 14 P CB 0.524 32.208 31.700 -0.027 0.000 0.835 15 G N 2.629 111.388 108.800 -0.069 0.000 2.253 15 G HA2 -0.273 3.687 3.960 0.001 0.000 0.209 15 G HA3 -0.273 3.687 3.960 0.001 0.000 0.209 15 G C 1.073 175.917 174.900 -0.093 0.000 0.997 15 G CA 0.173 45.222 45.100 -0.084 0.000 0.640 15 G HN 0.406 nan 8.290 nan 0.000 0.496 16 M N 0.678 120.224 119.600 -0.090 0.000 2.108 16 M HA -0.088 4.392 4.480 0.001 0.000 0.261 16 M C 2.447 178.677 176.300 -0.117 0.000 1.066 16 M CA 2.028 57.269 55.300 -0.098 0.000 1.107 16 M CB -0.634 31.906 32.600 -0.099 0.000 1.356 16 M HN 0.328 nan 8.290 nan 0.000 0.406 17 N N 0.972 119.594 118.700 -0.130 0.000 2.058 17 N HA -0.123 4.617 4.740 0.001 0.000 0.191 17 N C 1.863 177.296 175.510 -0.128 0.000 1.037 17 N CA 1.803 54.766 53.050 -0.147 0.000 0.848 17 N CB -0.465 37.922 38.487 -0.167 0.000 1.021 17 N HN 0.349 nan 8.380 nan 0.000 0.422 18 A N 1.398 124.148 122.820 -0.117 0.000 1.927 18 A HA -0.126 4.195 4.320 0.001 0.000 0.220 18 A C 2.418 179.945 177.584 -0.095 0.000 1.185 18 A CA 2.277 54.254 52.037 -0.100 0.000 0.639 18 A CB -0.836 18.110 19.000 -0.091 0.000 0.820 18 A HN 0.390 nan 8.150 nan 0.000 0.451 19 A N -0.306 122.455 122.820 -0.098 0.000 1.930 19 A HA 0.005 4.325 4.320 0.001 0.000 0.217 19 A C 2.007 179.537 177.584 -0.090 0.000 1.175 19 A CA 1.452 53.435 52.037 -0.090 0.000 0.627 19 A CB -0.427 18.521 19.000 -0.085 0.000 0.815 19 A HN 0.432 nan 8.150 nan 0.000 0.443 20 I N -0.248 120.259 120.570 -0.105 0.000 2.142 20 I HA -0.227 3.944 4.170 0.001 0.000 0.240 20 I C 2.467 178.527 176.117 -0.095 0.000 1.078 20 I CA 1.824 63.057 61.300 -0.112 0.000 1.343 20 I CB -1.482 36.431 38.000 -0.144 0.000 1.046 20 I HN 0.443 nan 8.210 nan 0.000 0.405 21 R N 1.600 122.042 120.500 -0.096 0.000 2.168 21 R HA -0.273 4.068 4.340 0.001 0.000 0.242 21 R C 2.636 178.898 176.300 -0.063 0.000 1.123 21 R CA 3.298 59.350 56.100 -0.079 0.000 0.928 21 R CB -0.332 29.921 30.300 -0.079 0.000 0.873 21 R HN 0.543 nan 8.270 nan 0.000 0.434 22 S N -0.487 115.174 115.700 -0.065 0.000 2.370 22 S HA -0.114 4.357 4.470 0.001 0.000 0.226 22 S C 2.081 176.651 174.600 -0.051 0.000 1.033 22 S CA 1.484 59.649 58.200 -0.058 0.000 1.011 22 S CB -0.607 62.554 63.200 -0.064 0.000 0.852 22 S HN 0.226 nan 8.310 nan 0.000 0.457 23 V N 1.462 121.342 119.914 -0.056 0.000 2.594 23 V HA -0.089 4.031 4.120 0.001 0.000 0.253 23 V C 2.451 178.524 176.094 -0.036 0.000 1.069 23 V CA 1.348 63.618 62.300 -0.049 0.000 1.082 23 V CB -0.788 31.002 31.823 -0.055 0.000 0.680 23 V HN 0.452 nan 8.190 nan 0.000 0.469 24 V N -0.915 118.975 119.914 -0.041 0.000 2.426 24 V HA -0.030 4.091 4.120 0.001 0.000 0.242 24 V C 2.631 178.723 176.094 -0.004 0.000 1.036 24 V CA 1.254 63.535 62.300 -0.032 0.000 1.044 24 V CB -0.505 31.287 31.823 -0.051 0.000 0.688 24 V HN 0.360 nan 8.190 nan 0.000 0.462 25 R N 0.632 121.129 120.500 -0.004 0.000 2.062 25 R HA -0.118 4.222 4.340 0.001 0.000 0.231 25 R C 2.278 178.620 176.300 0.071 0.000 1.136 25 R CA 1.433 57.548 56.100 0.026 0.000 0.948 25 R CB -0.635 29.665 30.300 0.000 0.000 0.845 25 R HN 0.330 nan 8.270 nan 0.000 0.430 26 K N 1.016 121.436 120.400 0.033 0.000 2.152 26 K HA -0.076 4.244 4.320 0.001 0.000 0.206 26 K C 1.782 178.466 176.600 0.139 0.000 1.048 26 K CA 1.581 57.903 56.287 0.060 0.000 0.933 26 K CB -0.301 32.178 32.500 -0.034 0.000 0.721 26 K HN 0.163 nan 8.250 nan 0.000 0.447 27 A N 0.794 123.661 122.820 0.079 0.000 1.840 27 A HA -0.075 4.245 4.320 0.001 0.000 0.214 27 A C 1.999 179.671 177.584 0.147 0.000 1.198 27 A CA 1.479 53.567 52.037 0.085 0.000 0.608 27 A CB -0.572 18.451 19.000 0.038 0.000 0.839 27 A HN 0.258 nan 8.150 nan 0.000 0.443 28 I N -1.058 119.581 120.570 0.114 0.000 2.194 28 I HA -0.265 3.905 4.170 0.001 0.000 0.246 28 I C 2.411 178.613 176.117 0.141 0.000 1.093 28 I CA 1.740 63.099 61.300 0.099 0.000 1.355 28 I CB -1.648 36.392 38.000 0.067 0.000 1.046 28 I HN 0.598 nan 8.210 nan 0.000 0.413 29 Y N 1.287 121.632 120.300 0.075 0.000 2.403 29 Y HA -0.216 4.334 4.550 0.001 0.000 0.291 29 Y C 2.011 177.908 175.900 -0.005 0.000 1.143 29 Y CA 1.680 59.810 58.100 0.049 0.000 1.257 29 Y CB -0.387 38.122 38.460 0.081 0.000 0.984 29 Y HN 0.280 nan 8.280 nan 0.000 0.550 30 H N -0.799 118.334 119.070 0.104 0.000 2.542 30 H HA 0.307 4.863 4.556 0.001 0.000 0.283 30 H C 1.658 176.980 175.328 -0.010 0.000 1.059 30 H CA 0.251 56.318 56.048 0.031 0.000 1.162 30 H CB 0.376 30.197 29.762 0.098 0.000 1.539 30 H HN 0.394 nan 8.280 nan 0.000 0.543 31 G N -0.055 108.777 108.800 0.054 0.000 2.363 31 G HA2 -0.341 3.619 3.960 0.001 0.000 0.238 31 G HA3 -0.341 3.619 3.960 0.001 0.000 0.238 31 G C 0.389 175.322 174.900 0.055 0.000 1.062 31 G CA 0.263 45.380 45.100 0.028 0.000 0.629 31 G HN 0.251 nan 8.290 nan 0.000 0.514 32 V N 3.113 123.078 119.914 0.085 0.000 2.694 32 V HA 0.379 4.500 4.120 0.001 0.000 0.306 32 V C 0.789 176.922 176.094 0.065 0.000 1.054 32 V CA 0.944 63.289 62.300 0.075 0.000 1.161 32 V CB 1.083 32.949 31.823 0.073 0.000 0.916 32 V HN 0.675 nan 8.190 nan 0.000 0.490 33 E N 3.983 124.224 120.200 0.069 0.000 2.175 33 E HA 0.603 4.954 4.350 0.001 0.000 0.278 33 E C -0.899 175.733 176.600 0.054 0.000 0.969 33 E CA -0.759 55.663 56.400 0.038 0.000 0.796 33 E CB 2.177 31.899 29.700 0.037 0.000 1.104 33 E HN 0.385 nan 8.360 nan 0.000 0.395 34 V N 4.695 124.600 119.914 -0.015 0.000 2.398 34 V HA 0.315 4.435 4.120 0.001 0.000 0.286 34 V C -1.582 174.460 176.094 -0.086 0.000 1.026 34 V CA -0.535 61.770 62.300 0.008 0.000 0.868 34 V CB 0.385 32.207 31.823 -0.003 0.000 0.982 34 V HN 0.684 nan 8.190 nan 0.000 0.443 35 Y N 4.428 124.746 120.300 0.029 0.000 2.326 35 Y HA 0.645 5.196 4.550 0.001 0.000 0.337 35 Y C 1.013 176.916 175.900 0.005 0.000 1.023 35 Y CA 0.239 58.359 58.100 0.034 0.000 1.143 35 Y CB 1.806 40.298 38.460 0.054 0.000 1.183 35 Y HN 0.797 nan 8.280 nan 0.000 0.485 36 G N 3.013 111.869 108.800 0.094 0.000 2.320 36 G HA2 0.430 4.390 3.960 0.001 0.000 0.300 36 G HA3 0.430 4.390 3.960 0.001 0.000 0.300 36 G C -1.087 173.839 174.900 0.044 0.000 1.126 36 G CA -0.453 44.632 45.100 -0.025 0.000 0.896 36 G HN 0.479 nan 8.290 nan 0.000 0.436 37 V N 4.311 124.206 119.914 -0.030 0.000 2.339 37 V HA 0.171 4.292 4.120 0.001 0.000 0.261 37 V C -0.351 175.731 176.094 -0.020 0.000 1.058 37 V CA -0.571 61.743 62.300 0.023 0.000 0.897 37 V CB -0.595 31.206 31.823 -0.036 0.000 1.052 37 V HN 0.621 nan 8.190 nan 0.000 0.480 38 Y N 4.023 124.314 120.300 -0.014 0.000 2.336 38 Y HA 0.288 4.838 4.550 0.001 0.000 0.331 38 Y C 1.399 177.318 175.900 0.032 0.000 1.211 38 Y CA -0.025 58.060 58.100 -0.024 0.000 1.346 38 Y CB 0.362 38.841 38.460 0.033 0.000 1.271 38 Y HN 0.683 nan 8.280 nan 0.000 0.538 39 H N 0.380 119.564 119.070 0.190 0.000 2.941 39 H HA -0.177 4.379 4.556 0.001 0.000 0.279 39 H C 1.014 176.338 175.328 -0.006 0.000 1.247 39 H CA 0.509 56.613 56.048 0.093 0.000 1.129 39 H CB -1.399 28.396 29.762 0.053 0.000 1.313 39 H HN 1.090 nan 8.280 nan 0.000 0.384 40 G N -0.583 108.198 108.800 -0.032 0.000 2.578 40 G HA2 -0.411 3.550 3.960 0.001 0.000 0.275 40 G HA3 -0.411 3.550 3.960 0.001 0.000 0.275 40 G C 0.685 175.447 174.900 -0.231 0.000 1.271 40 G CA 0.712 45.703 45.100 -0.182 0.000 0.941 40 G HN 0.287 nan 8.290 nan 0.000 0.564 41 Y N 0.590 120.767 120.300 -0.205 0.000 2.256 41 Y HA 0.072 4.622 4.550 0.001 0.000 0.288 41 Y C 3.275 179.020 175.900 -0.258 0.000 1.155 41 Y CA 2.458 60.292 58.100 -0.444 0.000 1.203 41 Y CB -0.900 37.115 38.460 -0.741 0.000 0.980 41 Y HN 0.731 nan 8.280 nan 0.000 0.530 42 A N -0.093 122.750 122.820 0.039 0.000 1.933 42 A HA -0.120 4.200 4.320 0.001 0.000 0.218 42 A C 2.597 180.211 177.584 0.050 0.000 1.175 42 A CA 1.777 53.847 52.037 0.056 0.000 0.628 42 A CB -1.360 17.674 19.000 0.056 0.000 0.814 42 A HN 0.459 nan 8.150 nan 0.000 0.444 43 G N -0.629 108.215 108.800 0.074 0.000 2.421 43 G HA2 0.006 3.966 3.960 0.001 0.000 0.217 43 G HA3 0.006 3.966 3.960 0.001 0.000 0.217 43 G C 1.432 176.364 174.900 0.053 0.000 1.143 43 G CA 0.968 46.132 45.100 0.106 0.000 0.784 43 G HN 0.422 nan 8.290 nan 0.000 0.541 44 L N 0.927 122.153 121.223 0.004 0.000 1.976 44 L HA 0.041 4.382 4.340 0.001 0.000 0.209 44 L C 2.721 179.626 176.870 0.059 0.000 1.071 44 L CA 1.494 56.337 54.840 0.004 0.000 0.746 44 L CB -0.537 41.495 42.059 -0.045 0.000 0.890 44 L HN 0.227 nan 8.230 nan 0.000 0.432 45 I N -0.226 120.400 120.570 0.092 0.000 2.151 45 I HA -0.367 3.804 4.170 0.001 0.000 0.243 45 I C 2.416 178.580 176.117 0.077 0.000 1.080 45 I CA 1.526 62.903 61.300 0.129 0.000 1.339 45 I CB -0.597 37.500 38.000 0.162 0.000 1.039 45 I HN 0.408 nan 8.210 nan 0.000 0.409 46 A N 0.144 122.996 122.820 0.053 0.000 2.172 46 A HA 0.121 4.441 4.320 0.001 0.000 0.216 46 A C 1.849 179.455 177.584 0.036 0.000 1.154 46 A CA 1.034 53.090 52.037 0.032 0.000 0.701 46 A CB -0.796 18.208 19.000 0.006 0.000 0.789 46 A HN 0.685 nan 8.150 nan 0.000 0.465 47 G N -0.841 107.984 108.800 0.041 0.000 2.137 47 G HA2 -0.262 3.699 3.960 0.001 0.000 0.237 47 G HA3 -0.262 3.699 3.960 0.001 0.000 0.237 47 G C -0.030 174.864 174.900 -0.010 0.000 1.002 47 G CA 0.214 45.334 45.100 0.033 0.000 0.702 47 G HN 0.544 nan 8.290 nan 0.000 0.515 48 N N 0.971 119.681 118.700 0.016 0.000 2.549 48 N HA 0.432 5.172 4.740 0.001 0.000 0.267 48 N C 0.379 175.918 175.510 0.049 0.000 1.182 48 N CA 0.107 53.179 53.050 0.037 0.000 1.019 48 N CB 0.118 38.676 38.487 0.118 0.000 1.380 48 N HN 0.311 nan 8.380 nan 0.000 0.505 49 I N 1.057 121.598 120.570 -0.049 0.000 2.957 49 I HA 0.560 4.730 4.170 0.001 0.000 0.310 49 I C -0.041 176.135 176.117 0.099 0.000 1.063 49 I CA -0.938 60.349 61.300 -0.022 0.000 1.033 49 I CB 1.805 39.566 38.000 -0.398 0.000 1.230 49 I HN 0.237 nan 8.210 nan 0.000 0.447 50 K N 2.212 122.774 120.400 0.270 0.000 2.580 50 K HA 0.209 4.530 4.320 0.001 0.000 0.258 50 K C -1.064 175.664 176.600 0.213 0.000 0.936 50 K CA -0.621 55.823 56.287 0.261 0.000 0.852 50 K CB 1.654 34.267 32.500 0.188 0.000 1.329 50 K HN 0.566 nan 8.250 nan 0.000 0.430 51 K N 4.715 125.112 120.400 -0.005 0.000 2.416 51 K HA 0.148 4.469 4.320 0.001 0.000 0.283 51 K C -0.686 175.755 176.600 -0.265 0.000 1.037 51 K CA -0.162 55.751 56.287 -0.624 0.000 0.995 51 K CB 0.367 32.482 32.500 -0.641 0.000 0.938 51 K HN 0.610 nan 8.250 nan 0.000 0.475 52 L N 4.440 125.502 121.223 -0.268 0.000 2.295 52 L HA 0.130 4.471 4.340 0.001 0.000 0.288 52 L C 0.212 177.008 176.870 -0.123 0.000 1.079 52 L CA -0.453 54.310 54.840 -0.128 0.000 0.830 52 L CB 0.852 42.848 42.059 -0.106 0.000 1.200 52 L HN 0.675 nan 8.230 nan 0.000 0.438 53 E N 1.791 121.943 120.200 -0.080 0.000 2.366 53 E HA 0.015 4.366 4.350 0.001 0.000 0.266 53 E C 0.680 177.254 176.600 -0.043 0.000 1.051 53 E CA -0.005 56.359 56.400 -0.060 0.000 0.884 53 E CB 1.736 31.414 29.700 -0.038 0.000 1.006 53 E HN 0.285 nan 8.360 nan 0.000 0.417 54 V N 3.946 123.840 119.914 -0.032 0.000 2.660 54 V HA -0.158 3.962 4.120 0.001 0.000 0.257 54 V C 1.454 177.537 176.094 -0.019 0.000 1.088 54 V CA 2.653 64.941 62.300 -0.020 0.000 1.106 54 V CB -0.559 31.260 31.823 -0.006 0.000 0.686 54 V HN 0.792 nan 8.190 nan 0.000 0.481 55 G N -1.407 107.383 108.800 -0.018 0.000 2.712 55 G HA2 -0.123 3.838 3.960 0.001 0.000 0.212 55 G HA3 -0.123 3.838 3.960 0.001 0.000 0.212 55 G C 0.995 175.884 174.900 -0.020 0.000 1.142 55 G CA 0.683 45.774 45.100 -0.015 0.000 0.789 55 G HN 0.585 nan 8.290 nan 0.000 0.535 56 D N 0.247 120.632 120.400 -0.025 0.000 2.123 56 D HA -0.070 4.570 4.640 0.001 0.000 0.200 56 D C 2.655 178.926 176.300 -0.048 0.000 0.976 56 D CA 1.235 55.218 54.000 -0.028 0.000 0.831 56 D CB 0.014 40.801 40.800 -0.023 0.000 0.974 56 D HN 0.276 nan 8.370 nan 0.000 0.469 57 V N -1.617 118.264 119.914 -0.055 0.000 3.630 57 V HA 0.339 4.459 4.120 0.001 0.000 0.273 57 V C 1.009 177.066 176.094 -0.061 0.000 1.248 57 V CA 0.065 62.323 62.300 -0.070 0.000 1.170 57 V CB -0.644 31.137 31.823 -0.069 0.000 0.899 57 V HN 0.015 nan 8.190 nan 0.000 0.457 58 G N 0.609 109.383 108.800 -0.044 0.000 2.370 58 G HA2 0.397 4.358 3.960 0.001 0.000 0.272 58 G HA3 0.397 4.358 3.960 0.001 0.000 0.272 58 G C -0.072 174.806 174.900 -0.036 0.000 1.208 58 G CA 0.406 45.488 45.100 -0.031 0.000 0.856 58 G HN 0.692 nan 8.290 nan 0.000 0.500 59 D N 0.280 120.664 120.400 -0.025 0.000 2.990 59 D HA -0.199 4.441 4.640 0.001 0.000 0.245 59 D C 0.758 176.968 176.300 -0.151 0.000 1.120 59 D CA 1.480 55.471 54.000 -0.016 0.000 0.838 59 D CB -1.174 39.647 40.800 0.034 0.000 1.000 59 D HN 0.831 nan 8.370 nan 0.000 0.420 60 I N -1.872 118.553 120.570 -0.242 0.000 4.811 60 I HA 0.261 4.431 4.170 0.001 0.000 0.388 60 I C 1.007 176.920 176.117 -0.339 0.000 1.133 60 I CA -0.671 60.422 61.300 -0.346 0.000 1.400 60 I CB -0.240 37.633 38.000 -0.211 0.000 2.153 60 I HN 0.192 nan 8.210 nan 0.000 0.695 61 I N 3.148 123.586 120.570 -0.220 0.000 3.555 61 I HA -0.080 4.090 4.170 0.001 0.000 0.304 61 I C 0.943 177.028 176.117 -0.054 0.000 1.246 61 I CA 0.961 62.192 61.300 -0.115 0.000 1.220 61 I CB -0.334 37.639 38.000 -0.045 0.000 1.001 61 I HN 0.629 nan 8.210 nan 0.000 0.513 62 H N -2.333 116.709 119.070 -0.047 0.000 3.233 62 H HA 0.427 4.983 4.556 0.001 0.000 0.252 62 H C -0.193 175.109 175.328 -0.043 0.000 1.175 62 H CA -0.738 55.285 56.048 -0.042 0.000 1.018 62 H CB -0.169 29.572 29.762 -0.034 0.000 2.006 62 H HN -0.032 nan 8.280 nan 0.000 0.714 63 R N 0.691 121.041 120.500 -0.250 0.000 2.668 63 R HA 0.633 4.973 4.340 0.001 0.000 0.279 63 R C 0.497 176.737 176.300 -0.100 0.000 0.976 63 R CA -0.228 55.771 56.100 -0.167 0.000 0.978 63 R CB 1.839 31.974 30.300 -0.274 0.000 1.133 63 R HN 0.428 nan 8.270 nan 0.000 0.484 64 G N -0.738 108.023 108.800 -0.065 0.000 2.537 64 G HA2 0.490 4.450 3.960 0.001 0.000 0.297 64 G HA3 0.490 4.450 3.960 0.001 0.000 0.297 64 G C 0.196 175.047 174.900 -0.082 0.000 1.310 64 G CA 0.044 45.109 45.100 -0.058 0.000 1.027 64 G HN 0.689 nan 8.290 nan 0.000 0.505 65 G N -1.401 107.359 108.800 -0.068 0.000 2.564 65 G HA2 0.165 4.125 3.960 0.001 0.000 0.273 65 G HA3 0.165 4.125 3.960 0.001 0.000 0.273 65 G C 0.313 175.136 174.900 -0.128 0.000 1.242 65 G CA 1.113 46.162 45.100 -0.085 0.000 0.951 65 G HN 2.018 nan 8.290 nan 0.000 0.564 66 T N -0.685 113.758 114.554 -0.186 0.000 3.335 66 T HA 0.498 4.848 4.350 0.001 0.000 0.321 66 T C 1.515 175.996 174.700 -0.366 0.000 0.960 66 T CA 0.579 62.540 62.100 -0.233 0.000 1.034 66 T CB 0.393 69.144 68.868 -0.195 0.000 1.040 66 T HN 1.809 nan 8.240 nan 0.000 0.454 67 I N 3.755 124.121 120.570 -0.340 0.000 2.479 67 I HA -0.099 4.072 4.170 0.001 0.000 0.258 67 I C 1.615 177.436 176.117 -0.493 0.000 1.165 67 I CA 1.545 62.614 61.300 -0.385 0.000 1.422 67 I CB -0.471 37.376 38.000 -0.254 0.000 1.087 67 I HN 0.586 nan 8.210 nan 0.000 0.441 68 L N -1.326 119.601 121.223 -0.494 0.000 2.131 68 L HA 0.090 4.430 4.340 0.001 0.000 0.206 68 L C 0.100 176.800 176.870 -0.284 0.000 1.087 68 L CA 0.430 54.917 54.840 -0.589 0.000 0.767 68 L CB -0.276 41.468 42.059 -0.525 0.000 0.917 68 L HN 0.260 nan 8.230 nan 0.000 0.441 69 Y N -1.741 118.400 120.300 -0.265 0.000 2.519 69 Y HA -0.187 4.363 4.550 0.001 0.000 0.127 69 Y C 0.020 175.803 175.900 -0.195 0.000 1.715 69 Y CA 0.111 58.056 58.100 -0.259 0.000 1.413 69 Y CB -0.747 37.364 38.460 -0.583 0.000 2.057 69 Y HN -0.022 nan 8.280 nan 0.000 0.258 70 T N 0.241 114.868 114.554 0.121 0.000 2.841 70 T HA 0.993 5.344 4.350 0.001 0.000 0.296 70 T C -1.287 173.489 174.700 0.127 0.000 1.166 70 T CA 0.143 62.286 62.100 0.073 0.000 1.007 70 T CB 1.638 70.519 68.868 0.022 0.000 1.253 70 T HN 1.630 nan 8.240 nan 0.000 0.511 71 A N 1.717 124.592 122.820 0.092 0.000 2.566 71 A HA 0.809 5.129 4.320 0.001 0.000 0.290 71 A C -1.739 175.891 177.584 0.075 0.000 1.071 71 A CA -0.819 51.271 52.037 0.089 0.000 0.658 71 A CB 1.270 20.333 19.000 0.104 0.000 1.285 71 A HN 0.669 nan 8.150 nan 0.000 0.427 72 R N -0.824 119.716 120.500 0.067 0.000 2.486 72 R HA 0.678 5.018 4.340 0.001 0.000 0.286 72 R C -0.799 175.547 176.300 0.077 0.000 0.999 72 R CA -0.262 55.881 56.100 0.073 0.000 0.993 72 R CB 1.388 31.722 30.300 0.057 0.000 1.084 72 R HN 1.071 nan 8.270 nan 0.000 0.487 73 C N 5.920 125.277 119.300 0.095 0.000 3.027 73 C HA 0.428 4.889 4.460 0.001 0.000 0.350 73 C C -1.880 173.179 174.990 0.115 0.000 1.042 73 C CA -1.426 57.652 59.018 0.101 0.000 1.350 73 C CB 0.945 28.754 27.740 0.115 0.000 1.809 73 C HN 0.693 nan 8.230 nan 0.000 0.513 74 P HA -0.090 nan 4.420 nan 0.000 0.215 74 P C 1.229 178.579 177.300 0.084 0.000 1.153 74 P CA 1.525 64.669 63.100 0.074 0.000 0.853 74 P CB 0.284 32.014 31.700 0.050 0.000 0.788 75 E N -1.402 118.853 120.200 0.092 0.000 2.253 75 E HA -0.209 4.141 4.350 0.001 0.000 0.202 75 E C 1.537 178.202 176.600 0.109 0.000 1.014 75 E CA 1.063 57.516 56.400 0.088 0.000 0.823 75 E CB -1.220 28.539 29.700 0.098 0.000 0.736 75 E HN 0.318 nan 8.360 nan 0.000 0.478 76 F N 0.329 120.261 119.950 -0.030 0.000 2.710 76 F HA 0.117 4.644 4.527 0.001 0.000 0.298 76 F C 1.695 177.438 175.800 -0.094 0.000 1.137 76 F CA 0.651 58.602 58.000 -0.081 0.000 1.444 76 F CB 0.317 39.222 39.000 -0.158 0.000 1.111 76 F HN -0.139 nan 8.300 nan 0.000 0.580 77 K N -0.470 119.948 120.400 0.030 0.000 2.361 77 K HA 0.019 4.339 4.320 0.001 0.000 0.196 77 K C 0.981 177.552 176.600 -0.049 0.000 1.039 77 K CA 0.747 57.025 56.287 -0.014 0.000 1.001 77 K CB 0.032 32.544 32.500 0.021 0.000 0.795 77 K HN 0.250 nan 8.250 nan 0.000 0.495 78 T N -2.073 112.450 114.554 -0.052 0.000 2.847 78 T HA 0.141 4.491 4.350 0.001 0.000 0.279 78 T C 0.944 175.589 174.700 -0.091 0.000 0.984 78 T CA -0.635 61.433 62.100 -0.053 0.000 0.988 78 T CB 1.618 70.467 68.868 -0.032 0.000 1.040 78 T HN -0.123 nan 8.240 nan 0.000 0.528 79 E N -0.095 120.065 120.200 -0.066 0.000 2.216 79 E HA -0.054 4.296 4.350 0.001 0.000 0.192 79 E C 2.060 178.596 176.600 -0.108 0.000 0.988 79 E CA 0.756 57.114 56.400 -0.071 0.000 0.834 79 E CB -0.061 29.617 29.700 -0.037 0.000 0.772 79 E HN 0.654 nan 8.360 nan 0.000 0.479 80 E N -0.586 119.564 120.200 -0.083 0.000 2.051 80 E HA -0.130 4.221 4.350 0.001 0.000 0.192 80 E C 2.127 178.667 176.600 -0.099 0.000 0.991 80 E CA 1.289 57.643 56.400 -0.077 0.000 0.799 80 E CB -0.664 29.010 29.700 -0.043 0.000 0.748 80 E HN 0.375 nan 8.360 nan 0.000 0.449 81 G N 1.286 110.021 108.800 -0.107 0.000 2.394 81 G HA2 -0.264 3.696 3.960 0.001 0.000 0.215 81 G HA3 -0.264 3.696 3.960 0.001 0.000 0.215 81 G C 1.525 176.246 174.900 -0.299 0.000 1.165 81 G CA 0.365 45.403 45.100 -0.104 0.000 0.784 81 G HN 0.229 nan 8.290 nan 0.000 0.535 82 Q N -0.189 119.287 119.800 -0.540 0.000 2.297 82 Q HA -0.052 4.288 4.340 0.001 0.000 0.208 82 Q C 2.351 178.069 176.000 -0.471 0.000 0.981 82 Q CA 0.993 56.332 55.803 -0.774 0.000 0.876 82 Q CB -0.074 28.397 28.738 -0.445 0.000 0.921 82 Q HN 0.424 nan 8.270 nan 0.000 0.446 83 K N 0.699 120.889 120.400 -0.350 0.000 2.186 83 K HA -0.107 4.214 4.320 0.001 0.000 0.202 83 K C 1.866 178.375 176.600 -0.152 0.000 1.052 83 K CA 0.638 56.755 56.287 -0.283 0.000 0.965 83 K CB 0.246 32.612 32.500 -0.224 0.000 0.746 83 K HN -0.134 nan 8.250 nan 0.000 0.457 84 K N 0.355 120.698 120.400 -0.094 0.000 2.097 84 K HA -0.050 4.270 4.320 0.001 0.000 0.205 84 K C 1.790 178.410 176.600 0.033 0.000 1.050 84 K CA 1.605 57.884 56.287 -0.013 0.000 0.938 84 K CB -0.553 31.962 32.500 0.026 0.000 0.718 84 K HN 0.241 nan 8.250 nan 0.000 0.442 85 G N 0.756 109.608 108.800 0.087 0.000 2.394 85 G HA2 -0.134 3.827 3.960 0.001 0.000 0.214 85 G HA3 -0.134 3.827 3.960 0.001 0.000 0.214 85 G C 1.332 176.229 174.900 -0.006 0.000 1.176 85 G CA 0.655 45.862 45.100 0.177 0.000 0.786 85 G HN 0.233 nan 8.290 nan 0.000 0.533 86 I N 1.284 121.782 120.570 -0.119 0.000 2.502 86 I HA -0.150 4.020 4.170 0.001 0.000 0.258 86 I C 2.341 178.387 176.117 -0.117 0.000 1.172 86 I CA 1.344 62.501 61.300 -0.238 0.000 1.430 86 I CB -0.773 37.097 38.000 -0.217 0.000 1.086 86 I HN 0.402 nan 8.210 nan 0.000 0.440 87 E N 0.264 120.429 120.200 -0.058 0.000 2.102 87 E HA -0.151 4.199 4.350 0.001 0.000 0.190 87 E C 2.133 178.749 176.600 0.028 0.000 0.971 87 E CA 0.379 56.772 56.400 -0.011 0.000 0.821 87 E CB 0.242 29.933 29.700 -0.015 0.000 0.777 87 E HN 0.349 nan 8.360 nan 0.000 0.460 88 Q N 0.506 120.332 119.800 0.043 0.000 2.119 88 Q HA -0.118 4.223 4.340 0.001 0.000 0.201 88 Q C 2.392 178.469 176.000 0.129 0.000 0.972 88 Q CA 0.846 56.709 55.803 0.099 0.000 0.847 88 Q CB -0.100 28.690 28.738 0.088 0.000 0.903 88 Q HN 0.390 nan 8.270 nan 0.000 0.433 89 L N 0.718 121.974 121.223 0.055 0.000 1.961 89 L HA -0.193 4.148 4.340 0.001 0.000 0.210 89 L C 2.165 179.130 176.870 0.159 0.000 1.072 89 L CA 1.280 56.173 54.840 0.088 0.000 0.749 89 L CB -0.470 41.564 42.059 -0.041 0.000 0.889 89 L HN 0.129 nan 8.230 nan 0.000 0.432 90 K N 0.161 120.650 120.400 0.150 0.000 2.589 90 K HA -0.221 4.099 4.320 0.001 0.000 0.195 90 K C 1.803 178.448 176.600 0.075 0.000 1.040 90 K CA 0.787 57.165 56.287 0.153 0.000 0.950 90 K CB -0.090 32.498 32.500 0.147 0.000 0.781 90 K HN 0.311 nan 8.250 nan 0.000 0.486 91 K N 0.213 120.655 120.400 0.070 0.000 2.202 91 K HA -0.051 4.270 4.320 0.001 0.000 0.201 91 K C 0.660 177.176 176.600 -0.140 0.000 1.051 91 K CA 0.737 57.011 56.287 -0.022 0.000 0.977 91 K CB 0.196 32.696 32.500 0.000 0.000 0.792 91 K HN 0.140 nan 8.250 nan 0.000 0.469 92 H N -0.592 118.436 119.070 -0.070 0.000 2.568 92 H HA 0.249 4.805 4.556 0.001 0.000 0.302 92 H C 0.336 175.529 175.328 -0.226 0.000 1.065 92 H CA 0.505 56.444 56.048 -0.182 0.000 1.140 92 H CB 0.708 30.314 29.762 -0.260 0.000 1.474 92 H HN 0.513 nan 8.280 nan 0.000 0.545 93 G N 0.917 109.702 108.800 -0.026 0.000 2.225 93 G HA2 -0.275 3.685 3.960 0.001 0.000 0.267 93 G HA3 -0.275 3.685 3.960 0.001 0.000 0.267 93 G C -0.005 174.912 174.900 0.030 0.000 1.024 93 G CA -0.056 45.039 45.100 -0.008 0.000 0.784 93 G HN 0.277 nan 8.290 nan 0.000 0.507 94 I N 0.518 121.144 120.570 0.093 0.000 2.416 94 I HA 0.199 4.369 4.170 0.001 0.000 0.288 94 I C 1.204 177.425 176.117 0.174 0.000 1.051 94 I CA 0.085 61.482 61.300 0.161 0.000 1.375 94 I CB 0.940 39.086 38.000 0.242 0.000 1.407 94 I HN 0.357 nan 8.210 nan 0.000 0.516 95 E N 3.892 124.108 120.200 0.027 0.000 2.132 95 E HA 0.169 4.519 4.350 0.001 0.000 0.193 95 E C 0.988 177.340 176.600 -0.413 0.000 0.951 95 E CA 0.173 56.462 56.400 -0.184 0.000 0.843 95 E CB 0.389 30.025 29.700 -0.106 0.000 0.807 95 E HN 0.765 nan 8.360 nan 0.000 0.467 96 G N 0.512 109.224 108.800 -0.146 0.000 2.788 96 G HA2 0.634 4.595 3.960 0.001 0.000 0.293 96 G HA3 0.634 4.595 3.960 0.001 0.000 0.293 96 G C -1.608 173.361 174.900 0.115 0.000 1.305 96 G CA -0.476 44.564 45.100 -0.101 0.000 1.005 96 G HN 0.015 nan 8.290 nan 0.000 0.496 97 L N -0.827 120.482 121.223 0.143 0.000 2.466 97 L HA 0.701 5.042 4.340 0.001 0.000 0.258 97 L C -1.171 175.750 176.870 0.086 0.000 0.973 97 L CA -0.635 54.306 54.840 0.167 0.000 0.826 97 L CB 2.548 44.776 42.059 0.282 0.000 1.372 97 L HN 0.394 nan 8.230 nan 0.000 0.409 98 V N 3.943 123.883 119.914 0.043 0.000 2.409 98 V HA 0.627 4.748 4.120 0.001 0.000 0.291 98 V C -0.782 175.300 176.094 -0.020 0.000 1.020 98 V CA -0.679 61.624 62.300 0.005 0.000 0.848 98 V CB 1.685 33.498 31.823 -0.017 0.000 0.990 98 V HN 0.460 nan 8.190 nan 0.000 0.430 99 V N 6.468 126.380 119.914 -0.004 0.000 2.444 99 V HA 0.541 4.661 4.120 0.001 0.000 0.294 99 V C -0.324 175.792 176.094 0.036 0.000 1.022 99 V CA -0.363 61.928 62.300 -0.015 0.000 0.850 99 V CB 1.754 33.604 31.823 0.044 0.000 0.992 99 V HN 0.711 nan 8.190 nan 0.000 0.426 100 I N 4.185 124.751 120.570 -0.008 0.000 2.404 100 I HA 0.915 5.085 4.170 0.001 0.000 0.293 100 I C 0.697 176.815 176.117 0.002 0.000 0.992 100 I CA -0.020 61.286 61.300 0.010 0.000 1.149 100 I CB 1.771 39.745 38.000 -0.043 0.000 1.315 100 I HN 0.841 nan 8.210 nan 0.000 0.446 101 G N 3.432 112.244 108.800 0.019 0.000 2.333 101 G HA2 0.387 4.347 3.960 0.001 0.000 0.288 101 G HA3 0.387 4.347 3.960 0.001 0.000 0.288 101 G C -0.605 174.235 174.900 -0.099 0.000 1.286 101 G CA -0.236 44.849 45.100 -0.024 0.000 0.865 101 G HN 0.811 nan 8.290 nan 0.000 0.506 102 G N -0.972 107.763 108.800 -0.108 0.000 2.489 102 G HA2 0.431 4.391 3.960 0.001 0.000 0.271 102 G HA3 0.431 4.391 3.960 0.001 0.000 0.271 102 G C 0.850 175.560 174.900 -0.317 0.000 1.427 102 G CA 0.958 45.940 45.100 -0.195 0.000 1.057 102 G HN 1.101 nan 8.290 nan 0.000 0.532 103 D N -1.746 118.481 120.400 -0.288 0.000 2.312 103 D HA 0.061 4.701 4.640 0.001 0.000 0.211 103 D C 1.994 178.272 176.300 -0.036 0.000 0.964 103 D CA 1.168 55.011 54.000 -0.262 0.000 0.877 103 D CB -0.204 40.506 40.800 -0.149 0.000 0.924 103 D HN 0.419 nan 8.370 nan 0.000 0.515 104 G N 0.946 109.743 108.800 -0.005 0.000 2.484 104 G HA2 -0.309 3.651 3.960 0.001 0.000 0.215 104 G HA3 -0.309 3.651 3.960 0.001 0.000 0.215 104 G C 1.780 176.774 174.900 0.156 0.000 1.219 104 G CA 1.592 46.735 45.100 0.071 0.000 0.791 104 G HN 0.425 nan 8.290 nan 0.000 0.550 105 S N -0.108 115.711 115.700 0.198 0.000 2.420 105 S HA -0.209 4.261 4.470 0.001 0.000 0.237 105 S C 2.162 177.026 174.600 0.440 0.000 1.023 105 S CA 1.518 59.943 58.200 0.375 0.000 0.991 105 S CB -0.623 62.739 63.200 0.270 0.000 0.792 105 S HN 0.331 nan 8.310 nan 0.000 0.488 106 Y N 2.868 123.245 120.300 0.129 0.000 2.165 106 Y HA -0.102 4.449 4.550 0.001 0.000 0.286 106 Y C 2.783 178.743 175.900 0.100 0.000 1.155 106 Y CA 0.791 58.953 58.100 0.104 0.000 1.164 106 Y CB -0.966 37.533 38.460 0.065 0.000 0.978 106 Y HN 0.284 nan 8.280 nan 0.000 0.513 107 Q N -0.499 119.449 119.800 0.246 0.000 1.900 107 Q HA -0.204 4.136 4.340 0.001 0.000 0.219 107 Q C 2.711 178.770 176.000 0.098 0.000 1.012 107 Q CA 1.737 57.618 55.803 0.131 0.000 0.876 107 Q CB -1.559 27.232 28.738 0.089 0.000 0.952 107 Q HN 0.508 nan 8.270 nan 0.000 0.419 108 G N 0.818 109.653 108.800 0.059 0.000 2.562 108 G HA2 -0.229 3.732 3.960 0.001 0.000 0.223 108 G HA3 -0.229 3.732 3.960 0.001 0.000 0.223 108 G C 1.551 176.561 174.900 0.183 0.000 1.102 108 G CA 1.697 46.796 45.100 -0.001 0.000 0.742 108 G HN 0.492 nan 8.290 nan 0.000 0.587 109 A N 0.652 123.618 122.820 0.244 0.000 1.858 109 A HA -0.026 4.294 4.320 0.001 0.000 0.216 109 A C 2.217 179.868 177.584 0.112 0.000 1.190 109 A CA 2.101 54.260 52.037 0.205 0.000 0.617 109 A CB -0.443 18.618 19.000 0.101 0.000 0.827 109 A HN 0.401 nan 8.150 nan 0.000 0.443 110 K N -0.793 119.644 120.400 0.062 0.000 2.211 110 K HA -0.144 4.176 4.320 0.001 0.000 0.203 110 K C 1.809 178.400 176.600 -0.015 0.000 1.050 110 K CA 1.105 57.402 56.287 0.017 0.000 0.945 110 K CB -0.005 32.500 32.500 0.010 0.000 0.732 110 K HN 0.189 nan 8.250 nan 0.000 0.451 111 K N 1.143 121.532 120.400 -0.019 0.000 1.965 111 K HA -0.104 4.216 4.320 0.001 0.000 0.214 111 K C 2.106 178.647 176.600 -0.098 0.000 1.042 111 K CA 1.200 57.408 56.287 -0.130 0.000 0.950 111 K CB -0.936 31.487 32.500 -0.127 0.000 0.733 111 K HN 0.159 nan 8.250 nan 0.000 0.441 112 L N 1.569 122.844 121.223 0.087 0.000 2.151 112 L HA -0.335 4.005 4.340 0.001 0.000 0.219 112 L C 2.512 179.519 176.870 0.228 0.000 1.083 112 L CA 2.238 57.195 54.840 0.196 0.000 0.782 112 L CB -1.508 40.712 42.059 0.267 0.000 0.891 112 L HN 0.430 nan 8.230 nan 0.000 0.439 113 T N -2.702 111.942 114.554 0.150 0.000 2.643 113 T HA -0.206 4.145 4.350 0.001 0.000 0.264 113 T C 1.578 176.319 174.700 0.068 0.000 1.045 113 T CA 1.327 63.503 62.100 0.127 0.000 1.155 113 T CB -0.507 68.400 68.868 0.065 0.000 0.863 113 T HN 0.407 nan 8.240 nan 0.000 0.420 114 E N 1.002 121.178 120.200 -0.039 0.000 2.114 114 E HA -0.200 4.150 4.350 0.001 0.000 0.199 114 E C 1.615 178.201 176.600 -0.022 0.000 1.008 114 E CA 1.323 57.672 56.400 -0.084 0.000 0.810 114 E CB -0.339 29.237 29.700 -0.206 0.000 0.739 114 E HN 0.597 nan 8.360 nan 0.000 0.456 115 H N -0.014 119.085 119.070 0.048 0.000 2.832 115 H HA 0.137 4.693 4.556 0.001 0.000 0.297 115 H C 0.559 175.966 175.328 0.131 0.000 1.103 115 H CA 0.749 56.828 56.048 0.052 0.000 1.201 115 H CB -0.854 28.910 29.762 0.004 0.000 1.291 115 H HN 0.250 nan 8.280 nan 0.000 0.614 116 G N 1.006 109.935 108.800 0.215 0.000 2.387 116 G HA2 -0.252 3.708 3.960 0.001 0.000 0.270 116 G HA3 -0.252 3.708 3.960 0.001 0.000 0.270 116 G C -0.637 174.461 174.900 0.330 0.000 0.957 116 G CA -0.078 45.140 45.100 0.197 0.000 1.352 116 G HN 0.389 nan 8.290 nan 0.000 0.457 117 F N 1.937 121.927 119.950 0.067 0.000 2.881 117 F HA 0.429 4.956 4.527 0.001 0.000 0.348 117 F C -2.494 173.340 175.800 0.057 0.000 1.240 117 F CA -1.826 56.218 58.000 0.073 0.000 1.130 117 F CB 2.406 41.471 39.000 0.109 0.000 1.417 117 F HN 0.066 nan 8.300 nan 0.000 0.585 118 P HA 0.178 nan 4.420 nan 0.000 0.264 118 P C -0.982 176.353 177.300 0.059 0.000 1.236 118 P CA 0.303 63.383 63.100 -0.033 0.000 0.811 118 P CB 0.164 31.793 31.700 -0.118 0.000 0.840 119 C N 3.774 123.128 119.300 0.089 0.000 2.626 119 C HA 0.625 5.085 4.460 0.001 0.000 0.310 119 C C -0.007 174.994 174.990 0.020 0.000 1.191 119 C CA -0.527 58.551 59.018 0.099 0.000 1.517 119 C CB 1.906 29.743 27.740 0.162 0.000 2.102 119 C HN 0.264 nan 8.230 nan 0.000 0.479 120 V N 1.759 121.672 119.914 -0.002 0.000 2.769 120 V HA 0.844 4.964 4.120 0.001 0.000 0.312 120 V C 0.600 176.646 176.094 -0.081 0.000 1.061 120 V CA -0.161 62.106 62.300 -0.055 0.000 0.931 120 V CB 1.912 33.709 31.823 -0.042 0.000 1.010 120 V HN 1.118 nan 8.190 nan 0.000 0.433 121 G N 1.419 110.110 108.800 -0.182 0.000 2.477 121 G HA2 0.614 4.575 3.960 0.001 0.000 0.304 121 G HA3 0.614 4.575 3.960 0.001 0.000 0.304 121 G C -1.144 173.771 174.900 0.026 0.000 1.175 121 G CA -0.524 44.461 45.100 -0.192 0.000 0.907 121 G HN 0.691 nan 8.290 nan 0.000 0.509 122 V N 2.160 122.199 119.914 0.209 0.000 2.614 122 V HA 0.247 4.367 4.120 0.001 0.000 0.281 122 V C -2.298 173.884 176.094 0.147 0.000 1.031 122 V CA -1.153 61.224 62.300 0.128 0.000 0.899 122 V CB 2.197 34.043 31.823 0.038 0.000 1.037 122 V HN 0.751 nan 8.190 nan 0.000 0.456 123 P HA 0.065 nan 4.420 nan 0.000 0.254 123 P C 0.288 177.568 177.300 -0.034 0.000 1.186 123 P CA 0.807 63.908 63.100 0.000 0.000 0.868 123 P CB 0.550 32.248 31.700 -0.004 0.000 0.856 124 G N 1.803 110.570 108.800 -0.055 0.000 2.675 124 G HA2 0.562 4.522 3.960 0.001 0.000 0.297 124 G HA3 0.562 4.522 3.960 0.001 0.000 0.297 124 G C -0.969 173.895 174.900 -0.060 0.000 1.399 124 G CA -0.463 44.606 45.100 -0.050 0.000 0.981 124 G HN 0.581 nan 8.290 nan 0.000 0.519 125 T N 1.266 115.794 114.554 -0.043 0.000 3.230 125 T HA 0.110 4.460 4.350 0.001 0.000 0.390 125 T C 0.981 175.686 174.700 0.007 0.000 1.761 125 T CA -0.129 61.950 62.100 -0.036 0.000 1.129 125 T CB 0.395 69.216 68.868 -0.078 0.000 1.583 125 T HN 0.943 nan 8.240 nan 0.000 0.480 126 I N 0.440 121.026 120.570 0.026 0.000 3.111 126 I HA 0.224 4.394 4.170 0.001 0.000 0.272 126 I C 1.312 177.509 176.117 0.134 0.000 1.268 126 I CA 0.668 62.019 61.300 0.086 0.000 1.467 126 I CB -0.138 37.892 38.000 0.050 0.000 1.087 126 I HN 0.415 nan 8.210 nan 0.000 0.467 127 D N 1.824 122.245 120.400 0.035 0.000 2.178 127 D HA -0.211 4.429 4.640 0.001 0.000 0.202 127 D C 1.001 177.244 176.300 -0.095 0.000 0.974 127 D CA 1.141 55.137 54.000 -0.006 0.000 0.841 127 D CB -0.467 40.292 40.800 -0.069 0.000 0.953 127 D HN 0.633 nan 8.370 nan 0.000 0.478 128 N N 0.779 119.380 118.700 -0.166 0.000 2.725 128 N HA -0.182 4.558 4.740 0.001 0.000 0.249 128 N C -0.368 174.792 175.510 -0.582 0.000 1.103 128 N CA 0.594 53.409 53.050 -0.390 0.000 0.707 128 N CB -0.357 37.645 38.487 -0.809 0.000 1.043 128 N HN 0.233 nan 8.380 nan 0.000 0.553 129 D N -0.399 119.707 120.400 -0.491 0.000 2.368 129 D HA 0.072 4.712 4.640 0.001 0.000 0.218 129 D C 0.191 176.186 176.300 -0.509 0.000 1.112 129 D CA -0.092 53.521 54.000 -0.645 0.000 0.834 129 D CB 0.156 40.795 40.800 -0.269 0.000 0.953 129 D HN 0.179 nan 8.370 nan 0.000 0.505 130 I N 1.600 121.916 120.570 -0.425 0.000 2.385 130 I HA 0.367 4.537 4.170 0.001 0.000 0.294 130 I C -2.282 173.730 176.117 -0.175 0.000 0.988 130 I CA -2.942 58.184 61.300 -0.290 0.000 1.265 130 I CB 0.965 38.769 38.000 -0.327 0.000 1.388 130 I HN -0.258 nan 8.210 nan 0.000 0.480 131 P HA 0.399 nan 4.420 nan 0.000 0.277 131 P C 0.508 177.890 177.300 0.137 0.000 1.240 131 P CA 0.068 63.211 63.100 0.071 0.000 0.798 131 P CB 0.902 32.663 31.700 0.102 0.000 0.979 132 G N -0.497 108.406 108.800 0.171 0.000 2.132 132 G HA2 -0.136 3.825 3.960 0.001 0.000 0.234 132 G HA3 -0.136 3.825 3.960 0.001 0.000 0.234 132 G C 0.102 175.032 174.900 0.050 0.000 0.989 132 G CA 0.196 45.438 45.100 0.236 0.000 0.676 132 G HN 0.883 nan 8.290 nan 0.000 0.522 133 T N -1.602 112.977 114.554 0.042 0.000 2.957 133 T HA 0.504 4.855 4.350 0.001 0.000 0.336 133 T C 0.119 174.788 174.700 -0.051 0.000 1.462 133 T CA 0.416 62.518 62.100 0.003 0.000 1.073 133 T CB 1.223 70.093 68.868 0.003 0.000 1.319 133 T HN -0.137 nan 8.240 nan 0.000 0.485 134 D N 1.549 121.909 120.400 -0.066 0.000 2.194 134 D HA 0.235 4.875 4.640 0.001 0.000 0.204 134 D C 0.106 175.911 176.300 -0.824 0.000 0.964 134 D CA 1.291 55.075 54.000 -0.359 0.000 0.846 134 D CB 0.145 40.801 40.800 -0.240 0.000 0.962 134 D HN 0.450 nan 8.370 nan 0.000 0.490 135 F N -0.749 119.208 119.950 0.012 0.000 2.613 135 F HA 0.388 4.916 4.527 0.001 0.000 0.314 135 F C 0.133 175.916 175.800 -0.029 0.000 1.075 135 F CA -1.125 56.877 58.000 0.004 0.000 0.945 135 F CB 1.939 41.066 39.000 0.212 0.000 1.310 135 F HN -0.418 nan 8.300 nan 0.000 0.467 136 T N -0.422 114.220 114.554 0.146 0.000 2.876 136 T HA 0.546 4.896 4.350 0.001 0.000 0.289 136 T C -0.526 174.207 174.700 0.055 0.000 1.014 136 T CA -0.928 61.197 62.100 0.042 0.000 0.986 136 T CB 1.321 70.159 68.868 -0.050 0.000 1.021 136 T HN 0.391 nan 8.240 nan 0.000 0.458 137 I N 2.850 123.409 120.570 -0.017 0.000 2.996 137 I HA 0.250 4.420 4.170 0.001 0.000 0.285 137 I C 1.485 177.592 176.117 -0.017 0.000 1.173 137 I CA 1.152 62.419 61.300 -0.055 0.000 1.396 137 I CB -1.465 36.491 38.000 -0.074 0.000 1.470 137 I HN 1.233 nan 8.210 nan 0.000 0.586 138 G N 5.490 114.300 108.800 0.016 0.000 3.211 138 G HA2 -0.249 3.712 3.960 0.001 0.000 0.202 138 G HA3 -0.249 3.712 3.960 0.001 0.000 0.202 138 G C 0.736 175.692 174.900 0.094 0.000 1.035 138 G CA 0.114 45.234 45.100 0.033 0.000 0.846 138 G HN 0.441 nan 8.290 nan 0.000 0.464 139 F N 2.207 122.163 119.950 0.010 0.000 2.045 139 F HA -0.168 4.360 4.527 0.001 0.000 0.297 139 F C 2.367 178.196 175.800 0.048 0.000 1.114 139 F CA 2.828 60.848 58.000 0.033 0.000 1.207 139 F CB 0.006 39.060 39.000 0.090 0.000 0.964 139 F HN 0.233 nan 8.300 nan 0.000 0.486 140 D N -0.423 119.962 120.400 -0.024 0.000 2.116 140 D HA -0.188 4.452 4.640 0.001 0.000 0.193 140 D C 2.083 178.303 176.300 -0.134 0.000 0.998 140 D CA 2.276 56.207 54.000 -0.116 0.000 0.836 140 D CB -0.494 40.443 40.800 0.228 0.000 0.951 140 D HN 0.373 nan 8.370 nan 0.000 0.449 141 T N -0.207 114.311 114.554 -0.060 0.000 2.746 141 T HA -0.096 4.255 4.350 0.001 0.000 0.267 141 T C 2.017 176.665 174.700 -0.086 0.000 1.039 141 T CA 1.721 63.787 62.100 -0.056 0.000 1.142 141 T CB -0.628 68.221 68.868 -0.031 0.000 0.866 141 T HN 0.273 nan 8.240 nan 0.000 0.444 142 A N 1.065 123.824 122.820 -0.101 0.000 1.972 142 A HA 0.023 4.343 4.320 0.001 0.000 0.219 142 A C 2.223 179.713 177.584 -0.157 0.000 1.169 142 A CA 0.995 52.973 52.037 -0.098 0.000 0.635 142 A CB -0.754 18.213 19.000 -0.055 0.000 0.810 142 A HN 0.358 nan 8.150 nan 0.000 0.446 143 L N 0.338 121.384 121.223 -0.295 0.000 2.046 143 L HA -0.135 4.205 4.340 0.001 0.000 0.208 143 L C 2.026 178.799 176.870 -0.162 0.000 1.077 143 L CA 1.821 56.465 54.840 -0.326 0.000 0.747 143 L CB -0.649 41.063 42.059 -0.578 0.000 0.896 143 L HN 0.378 nan 8.230 nan 0.000 0.432 144 N N -1.452 117.170 118.700 -0.131 0.000 2.173 144 N HA -0.110 4.631 4.740 0.001 0.000 0.184 144 N C 1.622 177.095 175.510 -0.061 0.000 1.025 144 N CA 1.728 54.731 53.050 -0.079 0.000 0.852 144 N CB -0.255 38.195 38.487 -0.062 0.000 0.998 144 N HN 0.329 nan 8.380 nan 0.000 0.427 145 T N 1.493 116.011 114.554 -0.060 0.000 2.721 145 T HA -0.098 4.252 4.350 0.001 0.000 0.268 145 T C 2.164 176.840 174.700 -0.040 0.000 1.038 145 T CA 0.977 63.052 62.100 -0.042 0.000 1.145 145 T CB -0.275 68.572 68.868 -0.036 0.000 0.858 145 T HN -0.013 nan 8.240 nan 0.000 0.459 146 V N 2.405 122.289 119.914 -0.049 0.000 2.283 146 V HA -0.106 4.014 4.120 0.001 0.000 0.243 146 V C 2.453 178.526 176.094 -0.035 0.000 1.039 146 V CA 1.720 63.998 62.300 -0.036 0.000 1.016 146 V CB -0.750 31.054 31.823 -0.032 0.000 0.650 146 V HN 0.634 nan 8.190 nan 0.000 0.449 147 I N -0.818 119.728 120.570 -0.039 0.000 2.423 147 I HA -0.221 3.950 4.170 0.001 0.000 0.254 147 I C 1.851 177.944 176.117 -0.041 0.000 1.151 147 I CA 2.053 63.333 61.300 -0.034 0.000 1.421 147 I CB -0.799 37.183 38.000 -0.030 0.000 1.079 147 I HN 0.239 nan 8.210 nan 0.000 0.431 148 D N 2.014 122.389 120.400 -0.042 0.000 2.117 148 D HA -0.055 4.586 4.640 0.001 0.000 0.198 148 D C 2.425 178.695 176.300 -0.051 0.000 0.982 148 D CA 1.644 55.618 54.000 -0.043 0.000 0.828 148 D CB -0.063 40.715 40.800 -0.037 0.000 0.967 148 D HN 0.500 nan 8.370 nan 0.000 0.464 149 A N 0.364 123.156 122.820 -0.047 0.000 1.930 149 A HA -0.110 4.210 4.320 0.001 0.000 0.217 149 A C 2.136 179.668 177.584 -0.087 0.000 1.175 149 A CA 0.818 52.822 52.037 -0.055 0.000 0.627 149 A CB -0.658 18.322 19.000 -0.034 0.000 0.815 149 A HN 0.208 nan 8.150 nan 0.000 0.443 150 I N -0.199 120.326 120.570 -0.076 0.000 2.493 150 I HA -0.184 3.986 4.170 0.001 0.000 0.254 150 I C 1.479 177.524 176.117 -0.120 0.000 1.160 150 I CA 1.093 62.335 61.300 -0.097 0.000 1.445 150 I CB -0.377 37.590 38.000 -0.055 0.000 1.086 150 I HN 0.260 nan 8.210 nan 0.000 0.433 151 D N 1.138 121.481 120.400 -0.094 0.000 2.183 151 D HA -0.119 4.522 4.640 0.001 0.000 0.203 151 D C 2.127 178.354 176.300 -0.122 0.000 0.969 151 D CA 1.115 55.059 54.000 -0.093 0.000 0.842 151 D CB 0.075 40.836 40.800 -0.065 0.000 0.957 151 D HN 0.326 nan 8.370 nan 0.000 0.484 152 K N 0.297 120.619 120.400 -0.130 0.000 2.044 152 K HA 0.066 4.386 4.320 0.001 0.000 0.204 152 K C 2.267 178.725 176.600 -0.237 0.000 1.049 152 K CA 0.402 56.602 56.287 -0.144 0.000 0.945 152 K CB 0.117 32.551 32.500 -0.109 0.000 0.724 152 K HN 0.062 nan 8.250 nan 0.000 0.440 153 I N 0.971 121.349 120.570 -0.320 0.000 2.361 153 I HA -0.266 3.904 4.170 0.001 0.000 0.251 153 I C 2.578 178.308 176.117 -0.645 0.000 1.133 153 I CA 0.976 61.908 61.300 -0.613 0.000 1.413 153 I CB -0.201 37.365 38.000 -0.722 0.000 1.073 153 I HN 0.170 nan 8.210 nan 0.000 0.424 154 R N 1.017 121.277 120.500 -0.400 0.000 2.120 154 R HA -0.192 4.148 4.340 0.001 0.000 0.234 154 R C 1.676 177.781 176.300 -0.325 0.000 1.123 154 R CA 1.723 57.618 56.100 -0.341 0.000 0.975 154 R CB -0.166 30.014 30.300 -0.200 0.000 0.866 154 R HN 0.336 nan 8.270 nan 0.000 0.446 155 D N -0.613 119.637 120.400 -0.251 0.000 2.084 155 D HA -0.156 4.485 4.640 0.001 0.000 0.194 155 D C 1.754 177.962 176.300 -0.153 0.000 0.990 155 D CA 1.985 55.883 54.000 -0.171 0.000 0.826 155 D CB -0.499 40.229 40.800 -0.121 0.000 0.971 155 D HN 0.267 nan 8.370 nan 0.000 0.453 156 T N -0.162 114.275 114.554 -0.195 0.000 2.904 156 T HA 0.025 4.375 4.350 0.001 0.000 0.267 156 T C 1.926 176.602 174.700 -0.041 0.000 1.059 156 T CA 1.515 63.574 62.100 -0.067 0.000 1.137 156 T CB -0.149 68.662 68.868 -0.094 0.000 0.879 156 T HN 0.076 nan 8.240 nan 0.000 0.467 157 A N 0.833 123.444 122.820 -0.349 0.000 1.908 157 A HA -0.049 4.271 4.320 0.001 0.000 0.218 157 A C 2.592 180.114 177.584 -0.104 0.000 1.181 157 A CA 2.427 54.376 52.037 -0.148 0.000 0.627 157 A CB -1.338 17.455 19.000 -0.345 0.000 0.818 157 A HN 0.592 nan 8.150 nan 0.000 0.445 158 T N 0.019 114.391 114.554 -0.303 0.000 2.732 158 T HA -0.093 4.257 4.350 0.001 0.000 0.261 158 T C 2.246 176.944 174.700 -0.004 0.000 1.040 158 T CA 1.572 63.521 62.100 -0.253 0.000 1.145 158 T CB -0.431 68.298 68.868 -0.232 0.000 0.866 158 T HN 0.495 nan 8.240 nan 0.000 0.427 159 S N 1.014 116.718 115.700 0.007 0.000 2.392 159 S HA -0.173 4.298 4.470 0.001 0.000 0.232 159 S C 1.540 176.099 174.600 -0.068 0.000 1.041 159 S CA 1.473 59.662 58.200 -0.019 0.000 1.026 159 S CB -0.358 62.837 63.200 -0.008 0.000 0.845 159 S HN 0.646 nan 8.310 nan 0.000 0.465 160 H N 0.247 119.356 119.070 0.065 0.000 2.652 160 H HA 0.315 4.871 4.556 0.001 0.000 0.274 160 H C 0.007 175.412 175.328 0.128 0.000 1.021 160 H CA -0.194 55.916 56.048 0.103 0.000 1.187 160 H CB 0.029 29.877 29.762 0.143 0.000 1.505 160 H HN 0.335 nan 8.280 nan 0.000 0.530 161 E N 1.067 121.402 120.200 0.225 0.000 2.320 161 E HA -0.217 4.133 4.350 0.001 0.000 0.234 161 E C -0.621 176.157 176.600 0.296 0.000 1.183 161 E CA 0.040 56.570 56.400 0.216 0.000 0.713 161 E CB -0.739 29.027 29.700 0.111 0.000 1.226 161 E HN 0.416 nan 8.360 nan 0.000 0.382 162 R N 0.620 121.333 120.500 0.356 0.000 2.312 162 R HA 0.295 4.636 4.340 0.001 0.000 0.311 162 R C 0.112 176.680 176.300 0.446 0.000 1.004 162 R CA -0.415 55.918 56.100 0.388 0.000 0.902 162 R CB 1.289 31.869 30.300 0.466 0.000 1.073 162 R HN -0.060 nan 8.270 nan 0.000 0.457 163 T N 2.981 117.752 114.554 0.362 0.000 2.869 163 T HA 0.203 4.554 4.350 0.001 0.000 0.295 163 T C -0.347 174.537 174.700 0.307 0.000 0.987 163 T CA -0.042 62.272 62.100 0.357 0.000 1.109 163 T CB 0.971 70.044 68.868 0.341 0.000 0.932 163 T HN 0.311 nan 8.240 nan 0.000 0.518 164 W N 2.067 123.433 121.300 0.109 0.000 2.882 164 W HA 0.632 5.293 4.660 0.001 0.000 0.345 164 W C -1.427 175.125 176.519 0.055 0.000 1.125 164 W CA -0.788 56.597 57.345 0.067 0.000 1.167 164 W CB 1.850 31.333 29.460 0.038 0.000 1.431 164 W HN 0.270 nan 8.180 nan 0.000 0.543 165 V N 4.855 124.904 119.914 0.225 0.000 2.588 165 V HA 0.453 4.573 4.120 0.001 0.000 0.304 165 V C -0.380 175.849 176.094 0.224 0.000 1.042 165 V CA -0.720 61.674 62.300 0.157 0.000 0.877 165 V CB 2.147 34.011 31.823 0.068 0.000 0.996 165 V HN 0.288 nan 8.190 nan 0.000 0.425 166 I N 3.643 124.308 120.570 0.158 0.000 2.410 166 I HA 0.408 4.578 4.170 0.001 0.000 0.286 166 I C -0.006 176.147 176.117 0.060 0.000 1.009 166 I CA -0.349 61.034 61.300 0.138 0.000 1.111 166 I CB 1.839 39.907 38.000 0.113 0.000 1.262 166 I HN 0.583 nan 8.210 nan 0.000 0.443 167 E N 6.944 127.180 120.200 0.060 0.000 2.044 167 E HA 0.326 4.677 4.350 0.001 0.000 0.282 167 E C -0.753 175.857 176.600 0.017 0.000 1.031 167 E CA -0.437 55.982 56.400 0.032 0.000 0.824 167 E CB 1.263 30.992 29.700 0.049 0.000 1.076 167 E HN 0.507 nan 8.360 nan 0.000 0.395 168 V N 1.634 121.550 119.914 0.003 0.000 2.834 168 V HA 0.475 4.595 4.120 0.001 0.000 0.313 168 V C 0.629 176.715 176.094 -0.013 0.000 1.060 168 V CA -0.899 61.398 62.300 -0.004 0.000 0.989 168 V CB 1.588 33.415 31.823 0.007 0.000 1.041 168 V HN 0.668 nan 8.190 nan 0.000 0.459 169 M N 1.554 121.138 119.600 -0.027 0.000 1.928 169 M HA 0.551 5.031 4.480 0.001 0.000 0.181 169 M C 1.254 177.549 176.300 -0.008 0.000 1.134 169 M CA 0.838 56.113 55.300 -0.041 0.000 1.127 169 M CB 0.413 32.961 32.600 -0.085 0.000 1.067 169 M HN 1.276 nan 8.290 nan 0.000 0.595 170 G N 0.020 108.808 108.800 -0.020 0.000 2.145 170 G HA2 -0.181 3.779 3.960 0.001 0.000 0.145 170 G HA3 -0.181 3.779 3.960 0.001 0.000 0.145 170 G C 0.360 175.241 174.900 -0.031 0.000 1.017 170 G CA 0.556 45.655 45.100 -0.001 0.000 0.682 170 G HN 0.881 nan 8.290 nan 0.000 0.504 171 R N -1.588 118.863 120.500 -0.082 0.000 3.713 171 R HA -0.420 3.921 4.340 0.001 0.000 0.478 171 R C 1.297 177.526 176.300 -0.119 0.000 0.252 171 R CA 2.656 58.644 56.100 -0.187 0.000 1.389 171 R CB -1.239 28.877 30.300 -0.306 0.000 0.850 171 R HN 0.554 nan 8.270 nan 0.000 0.566 172 H N 0.833 119.912 119.070 0.014 0.000 2.648 172 H HA 0.563 5.119 4.556 0.001 0.000 0.265 172 H C 0.514 175.865 175.328 0.038 0.000 0.961 172 H CA -0.357 55.706 56.048 0.025 0.000 1.185 172 H CB 0.688 30.466 29.762 0.026 0.000 1.449 172 H HN 0.604 nan 8.280 nan 0.000 0.523 173 A N 0.482 123.387 122.820 0.141 0.000 2.286 173 A HA 0.501 4.822 4.320 0.001 0.000 0.286 173 A C 1.323 178.964 177.584 0.094 0.000 1.097 173 A CA 0.037 52.157 52.037 0.138 0.000 0.821 173 A CB 0.503 19.568 19.000 0.108 0.000 1.076 173 A HN 0.417 nan 8.150 nan 0.000 0.490 174 G N -0.303 108.549 108.800 0.087 0.000 3.453 174 G HA2 0.251 4.211 3.960 0.001 0.000 0.263 174 G HA3 0.251 4.211 3.960 0.001 0.000 0.263 174 G C 0.108 175.080 174.900 0.120 0.000 1.060 174 G CA 0.371 45.500 45.100 0.048 0.000 0.793 174 G HN 0.636 nan 8.290 nan 0.000 0.532 175 D N 1.218 121.723 120.400 0.173 0.000 2.092 175 D HA -0.124 4.517 4.640 0.001 0.000 0.193 175 D C 2.466 179.060 176.300 0.490 0.000 0.994 175 D CA 0.676 54.841 54.000 0.274 0.000 0.828 175 D CB 0.012 40.784 40.800 -0.047 0.000 0.963 175 D HN 0.330 nan 8.370 nan 0.000 0.450 176 I N 0.920 121.738 120.570 0.413 0.000 2.118 176 I HA -0.320 3.850 4.170 0.001 0.000 0.241 176 I C 2.406 178.662 176.117 0.231 0.000 1.070 176 I CA 1.309 62.817 61.300 0.348 0.000 1.327 176 I CB -0.340 37.768 38.000 0.180 0.000 1.034 176 I HN -0.027 nan 8.210 nan 0.000 0.405 177 A N 0.560 123.469 122.820 0.148 0.000 1.902 177 A HA -0.216 4.104 4.320 0.001 0.000 0.217 177 A C 2.224 179.861 177.584 0.089 0.000 1.181 177 A CA 1.520 53.602 52.037 0.074 0.000 0.623 177 A CB -0.767 18.232 19.000 -0.003 0.000 0.818 177 A HN 0.381 nan 8.150 nan 0.000 0.443 178 L N -1.211 120.092 121.223 0.132 0.000 1.961 178 L HA -0.146 4.195 4.340 0.001 0.000 0.210 178 L C 2.331 179.258 176.870 0.094 0.000 1.072 178 L CA 2.093 56.981 54.840 0.079 0.000 0.749 178 L CB -1.243 40.855 42.059 0.064 0.000 0.889 178 L HN 0.464 nan 8.230 nan 0.000 0.432 179 Y N -0.300 120.094 120.300 0.156 0.000 2.200 179 Y HA -0.154 4.396 4.550 0.001 0.000 0.290 179 Y C 2.758 178.695 175.900 0.062 0.000 1.137 179 Y CA 1.412 59.599 58.100 0.146 0.000 1.163 179 Y CB -1.104 37.509 38.460 0.254 0.000 0.988 179 Y HN 0.202 nan 8.280 nan 0.000 0.518 180 S N -0.060 115.762 115.700 0.202 0.000 2.378 180 S HA -0.236 4.234 4.470 0.001 0.000 0.221 180 S C 2.495 177.131 174.600 0.060 0.000 1.037 180 S CA 1.513 59.763 58.200 0.085 0.000 1.069 180 S CB -1.255 61.978 63.200 0.055 0.000 1.006 180 S HN 0.644 nan 8.310 nan 0.000 0.423 181 G N 1.887 110.720 108.800 0.056 0.000 2.513 181 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 181 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 181 G C 1.403 176.324 174.900 0.036 0.000 1.160 181 G CA 1.274 46.398 45.100 0.039 0.000 0.767 181 G HN 0.387 nan 8.290 nan 0.000 0.571 182 L N 1.319 122.561 121.223 0.032 0.000 2.042 182 L HA 0.099 4.440 4.340 0.001 0.000 0.210 182 L C 2.860 179.740 176.870 0.017 0.000 1.076 182 L CA 2.351 57.199 54.840 0.012 0.000 0.749 182 L CB -0.673 41.364 42.059 -0.036 0.000 0.893 182 L HN 0.247 nan 8.230 nan 0.000 0.432 183 A N -1.648 121.192 122.820 0.032 0.000 2.178 183 A HA 0.312 4.632 4.320 0.001 0.000 0.211 183 A C 2.040 179.633 177.584 0.014 0.000 1.157 183 A CA 0.654 52.707 52.037 0.027 0.000 0.780 183 A CB -0.724 18.302 19.000 0.044 0.000 0.828 183 A HN 0.489 nan 8.150 nan 0.000 0.476 184 G N -1.578 107.231 108.800 0.015 0.000 3.020 184 G HA2 0.382 4.342 3.960 0.001 0.000 0.217 184 G HA3 0.382 4.342 3.960 0.001 0.000 0.217 184 G C 1.001 175.906 174.900 0.009 0.000 1.144 184 G CA 0.477 45.578 45.100 0.003 0.000 0.760 184 G HN 1.492 nan 8.290 nan 0.000 0.548 185 G N -0.156 108.654 108.800 0.017 0.000 2.256 185 G HA2 0.157 4.118 3.960 0.001 0.000 0.272 185 G HA3 0.157 4.118 3.960 0.001 0.000 0.272 185 G C 0.432 175.353 174.900 0.035 0.000 1.076 185 G CA 0.183 45.297 45.100 0.023 0.000 0.882 185 G HN 1.299 nan 8.290 nan 0.000 0.497 186 A N -0.062 122.781 122.820 0.038 0.000 2.477 186 A HA 0.570 4.891 4.320 0.001 0.000 0.246 186 A C 1.445 179.063 177.584 0.056 0.000 1.078 186 A CA 0.657 52.724 52.037 0.050 0.000 0.770 186 A CB 0.368 19.394 19.000 0.044 0.000 1.011 186 A HN 0.494 nan 8.150 nan 0.000 0.494 187 E N 1.089 121.331 120.200 0.070 0.000 2.347 187 E HA -0.021 4.330 4.350 0.001 0.000 0.196 187 E C -0.249 176.390 176.600 0.065 0.000 1.008 187 E CA 1.012 57.451 56.400 0.065 0.000 0.852 187 E CB -0.190 29.558 29.700 0.081 0.000 0.783 187 E HN 0.553 nan 8.360 nan 0.000 0.505 188 T N 1.058 115.653 114.554 0.068 0.000 3.295 188 T HA 0.452 4.803 4.350 0.001 0.000 0.331 188 T C -0.858 173.872 174.700 0.051 0.000 1.142 188 T CA -0.594 61.549 62.100 0.071 0.000 1.078 188 T CB 1.325 70.232 68.868 0.066 0.000 1.150 188 T HN -0.151 nan 8.240 nan 0.000 0.465 189 I N 3.046 123.672 120.570 0.092 0.000 2.530 189 I HA 0.579 4.750 4.170 0.001 0.000 0.297 189 I C -0.762 175.320 176.117 -0.059 0.000 1.011 189 I CA -0.646 60.663 61.300 0.015 0.000 1.107 189 I CB 1.659 39.685 38.000 0.044 0.000 1.285 189 I HN 0.474 nan 8.210 nan 0.000 0.436 190 L N 7.109 128.193 121.223 -0.231 0.000 2.356 190 L HA 0.735 5.076 4.340 0.001 0.000 0.277 190 L C -0.500 176.138 176.870 -0.388 0.000 0.996 190 L CA -0.603 53.991 54.840 -0.409 0.000 0.822 190 L CB 1.397 43.056 42.059 -0.668 0.000 1.256 190 L HN 0.538 nan 8.230 nan 0.000 0.413 191 I N -0.480 119.856 120.570 -0.391 0.000 3.279 191 I HA 0.555 4.725 4.170 0.001 0.000 0.315 191 I C -2.459 173.563 176.117 -0.158 0.000 1.187 191 I CA -2.146 58.997 61.300 -0.261 0.000 0.953 191 I CB 2.218 40.047 38.000 -0.285 0.000 1.279 191 I HN 0.173 nan 8.210 nan 0.000 0.465 192 P HA 0.034 nan 4.420 nan 0.000 0.220 192 P C 0.702 178.003 177.300 0.001 0.000 1.152 192 P CA 1.103 64.206 63.100 0.005 0.000 0.812 192 P CB 0.189 31.910 31.700 0.036 0.000 0.792 193 E N -0.702 119.473 120.200 -0.043 0.000 2.511 193 E HA 0.205 4.555 4.350 0.001 0.000 0.196 193 E C 0.355 176.948 176.600 -0.013 0.000 1.066 193 E CA 0.176 56.553 56.400 -0.038 0.000 0.871 193 E CB -0.150 29.511 29.700 -0.067 0.000 0.863 193 E HN 0.133 nan 8.360 nan 0.000 0.520 194 A N 0.768 123.583 122.820 -0.008 0.000 2.465 194 A HA 0.377 4.697 4.320 0.001 0.000 0.292 194 A C -1.239 176.474 177.584 0.215 0.000 1.041 194 A CA -1.082 51.019 52.037 0.107 0.000 0.718 194 A CB 0.912 20.013 19.000 0.169 0.000 1.266 194 A HN -0.006 nan 8.150 nan 0.000 0.403 195 D N 0.657 121.194 120.400 0.230 0.000 2.346 195 D HA 0.408 5.049 4.640 0.001 0.000 0.236 195 D C -0.382 176.153 176.300 0.392 0.000 1.259 195 D CA 1.616 55.771 54.000 0.258 0.000 0.898 195 D CB 0.111 40.977 40.800 0.109 0.000 1.178 195 D HN 0.644 nan 8.370 nan 0.000 0.457 196 Y N -2.517 117.847 120.300 0.107 0.000 2.436 196 Y HA 0.411 4.961 4.550 0.001 0.000 0.327 196 Y C -1.770 174.187 175.900 0.094 0.000 1.138 196 Y CA -1.620 56.550 58.100 0.116 0.000 1.042 196 Y CB 0.729 39.261 38.460 0.121 0.000 1.302 196 Y HN 0.125 nan 8.280 nan 0.000 0.439 197 D N 4.067 124.492 120.400 0.042 0.000 2.428 197 D HA 0.205 4.845 4.640 0.001 0.000 0.221 197 D C 0.784 177.124 176.300 0.067 0.000 1.123 197 D CA -0.382 53.599 54.000 -0.031 0.000 0.869 197 D CB 1.229 42.029 40.800 0.000 0.000 1.032 197 D HN 0.738 nan 8.370 nan 0.000 0.506 198 M N 3.108 122.744 119.600 0.060 0.000 2.706 198 M HA -0.061 4.419 4.480 0.001 0.000 0.253 198 M C 0.777 177.148 176.300 0.118 0.000 1.063 198 M CA 1.051 56.470 55.300 0.198 0.000 1.067 198 M CB -0.316 32.426 32.600 0.238 0.000 1.423 198 M HN 0.349 nan 8.290 nan 0.000 0.530 199 N N -0.344 118.395 118.700 0.065 0.000 2.322 199 N HA -0.095 4.645 4.740 0.001 0.000 0.186 199 N C 1.266 176.809 175.510 0.055 0.000 1.037 199 N CA 1.365 54.442 53.050 0.045 0.000 0.869 199 N CB -0.324 38.175 38.487 0.019 0.000 1.036 199 N HN 0.432 nan 8.380 nan 0.000 0.439 200 D N 1.297 121.731 120.400 0.056 0.000 2.127 200 D HA -0.147 4.493 4.640 0.001 0.000 0.190 200 D C 1.961 178.306 176.300 0.076 0.000 1.000 200 D CA 1.335 55.370 54.000 0.057 0.000 0.839 200 D CB -0.121 40.712 40.800 0.056 0.000 0.955 200 D HN -0.083 nan 8.370 nan 0.000 0.446 201 V N 0.972 120.948 119.914 0.103 0.000 2.223 201 V HA -0.362 3.758 4.120 0.001 0.000 0.253 201 V C 2.579 178.735 176.094 0.103 0.000 1.061 201 V CA 2.057 64.427 62.300 0.115 0.000 1.035 201 V CB -0.741 31.173 31.823 0.152 0.000 0.653 201 V HN 0.342 nan 8.190 nan 0.000 0.454 202 I N 0.442 121.069 120.570 0.095 0.000 2.113 202 I HA -0.358 3.812 4.170 0.001 0.000 0.242 202 I C 2.766 178.932 176.117 0.081 0.000 1.057 202 I CA 2.422 63.766 61.300 0.073 0.000 1.314 202 I CB -1.943 36.078 38.000 0.036 0.000 1.022 202 I HN 0.422 nan 8.210 nan 0.000 0.408 203 A N 0.938 123.798 122.820 0.068 0.000 1.884 203 A HA -0.269 4.052 4.320 0.001 0.000 0.219 203 A C 2.503 180.137 177.584 0.084 0.000 1.197 203 A CA 2.115 54.192 52.037 0.066 0.000 0.637 203 A CB -0.718 18.312 19.000 0.050 0.000 0.827 203 A HN 0.392 nan 8.150 nan 0.000 0.450 204 R N -1.188 119.362 120.500 0.083 0.000 2.082 204 R HA -0.152 4.189 4.340 0.001 0.000 0.234 204 R C 2.087 178.457 176.300 0.117 0.000 1.136 204 R CA 1.620 57.769 56.100 0.083 0.000 0.935 204 R CB -0.816 29.528 30.300 0.072 0.000 0.842 204 R HN 0.443 nan 8.270 nan 0.000 0.430 205 L N 1.543 122.858 121.223 0.153 0.000 2.051 205 L HA -0.235 4.106 4.340 0.001 0.000 0.214 205 L C 2.236 179.285 176.870 0.297 0.000 1.076 205 L CA 1.822 56.803 54.840 0.234 0.000 0.758 205 L CB -0.483 41.755 42.059 0.297 0.000 0.890 205 L HN 0.123 nan 8.230 nan 0.000 0.433 206 K N -0.892 119.673 120.400 0.274 0.000 2.280 206 K HA -0.131 4.190 4.320 0.001 0.000 0.202 206 K C 2.191 178.908 176.600 0.194 0.000 1.047 206 K CA 1.044 57.510 56.287 0.298 0.000 0.942 206 K CB -0.132 32.480 32.500 0.185 0.000 0.739 206 K HN 0.335 nan 8.250 nan 0.000 0.457 207 R N -0.328 120.252 120.500 0.133 0.000 2.140 207 R HA 0.002 4.343 4.340 0.001 0.000 0.213 207 R C 2.455 178.792 176.300 0.062 0.000 1.059 207 R CA 0.890 57.041 56.100 0.084 0.000 1.000 207 R CB -0.146 30.190 30.300 0.060 0.000 0.910 207 R HN 0.230 nan 8.270 nan 0.000 0.455 208 G N -0.157 108.685 108.800 0.070 0.000 2.394 208 G HA2 -0.272 3.689 3.960 0.001 0.000 0.214 208 G HA3 -0.272 3.689 3.960 0.001 0.000 0.214 208 G C 0.943 175.829 174.900 -0.024 0.000 1.176 208 G CA 0.587 45.698 45.100 0.019 0.000 0.786 208 G HN 0.296 nan 8.290 nan 0.000 0.533 209 H N 0.347 119.336 119.070 -0.135 0.000 2.539 209 H HA -0.005 4.551 4.556 0.001 0.000 0.292 209 H C 2.348 177.576 175.328 -0.167 0.000 1.069 209 H CA 1.574 57.457 56.048 -0.274 0.000 1.244 209 H CB 0.279 29.653 29.762 -0.646 0.000 1.365 209 H HN 0.505 nan 8.280 nan 0.000 0.575 210 E N -0.570 119.627 120.200 -0.004 0.000 2.251 210 E HA 0.069 4.420 4.350 0.001 0.000 0.194 210 E C 0.925 177.502 176.600 -0.039 0.000 0.964 210 E CA 0.025 56.421 56.400 -0.007 0.000 0.868 210 E CB 0.404 30.122 29.700 0.030 0.000 0.828 210 E HN 0.299 nan 8.360 nan 0.000 0.481 211 R N 0.454 120.927 120.500 -0.045 0.000 3.732 211 R HA 0.141 4.481 4.340 0.001 0.000 0.258 211 R C 0.696 176.943 176.300 -0.088 0.000 1.661 211 R CA 0.424 56.493 56.100 -0.052 0.000 1.424 211 R CB 0.036 30.314 30.300 -0.036 0.000 1.308 211 R HN 0.233 nan 8.270 nan 0.000 0.634 212 G N 1.156 109.886 108.800 -0.117 0.000 2.228 212 G HA2 -0.393 3.567 3.960 0.001 0.000 0.270 212 G HA3 -0.393 3.567 3.960 0.001 0.000 0.270 212 G C 0.729 175.501 174.900 -0.213 0.000 0.976 212 G CA 0.586 45.598 45.100 -0.148 0.000 0.636 212 G HN 0.306 nan 8.290 nan 0.000 0.542 213 K N 1.583 121.855 120.400 -0.214 0.000 3.277 213 K HA 0.236 4.557 4.320 0.001 0.000 0.280 213 K C 1.844 178.224 176.600 -0.367 0.000 1.182 213 K CA 0.456 56.583 56.287 -0.267 0.000 1.219 213 K CB -0.436 31.974 32.500 -0.150 0.000 1.373 213 K HN 0.606 nan 8.250 nan 0.000 0.392 214 K N 0.480 120.600 120.400 -0.466 0.000 2.720 214 K HA -0.119 4.201 4.320 0.001 0.000 0.206 214 K C -0.640 175.723 176.600 -0.395 0.000 1.000 214 K CA 0.400 56.258 56.287 -0.715 0.000 1.067 214 K CB -0.816 31.388 32.500 -0.492 0.000 0.861 214 K HN 0.411 nan 8.250 nan 0.000 0.492 215 H N -3.145 115.836 119.070 -0.148 0.000 3.139 215 H HA 0.435 4.992 4.556 0.001 0.000 0.325 215 H C -1.583 173.795 175.328 0.084 0.000 1.146 215 H CA -1.025 55.051 56.048 0.047 0.000 1.351 215 H CB 0.781 30.576 29.762 0.055 0.000 2.005 215 H HN 0.050 nan 8.280 nan 0.000 0.517 216 S N 2.122 118.068 115.700 0.411 0.000 2.732 216 S HA 0.753 5.223 4.470 0.001 0.000 0.293 216 S C -0.925 173.853 174.600 0.297 0.000 1.159 216 S CA -0.832 57.556 58.200 0.314 0.000 0.847 216 S CB 1.421 64.753 63.200 0.220 0.000 1.169 216 S HN 0.612 nan 8.310 nan 0.000 0.501 217 I N 1.709 122.408 120.570 0.214 0.000 2.548 217 I HA 0.376 4.546 4.170 0.001 0.000 0.287 217 I C -1.703 174.495 176.117 0.135 0.000 1.103 217 I CA -0.472 60.941 61.300 0.188 0.000 1.049 217 I CB 1.513 39.578 38.000 0.108 0.000 1.232 217 I HN 0.393 nan 8.210 nan 0.000 0.429 218 I N 6.959 127.608 120.570 0.132 0.000 2.392 218 I HA 0.377 4.548 4.170 0.001 0.000 0.295 218 I C -0.278 175.852 176.117 0.021 0.000 0.985 218 I CA -0.408 60.925 61.300 0.055 0.000 1.221 218 I CB 1.290 39.301 38.000 0.019 0.000 1.366 218 I HN 0.233 nan 8.210 nan 0.000 0.467 219 I N 6.757 127.313 120.570 -0.023 0.000 2.362 219 I HA 0.376 4.546 4.170 0.001 0.000 0.289 219 I C -0.442 175.598 176.117 -0.128 0.000 0.994 219 I CA -0.608 60.668 61.300 -0.040 0.000 1.158 219 I CB 1.477 39.469 38.000 -0.014 0.000 1.315 219 I HN 0.119 nan 8.210 nan 0.000 0.451 220 V N 5.757 125.585 119.914 -0.142 0.000 2.409 220 V HA 0.601 4.721 4.120 0.001 0.000 0.291 220 V C 0.557 176.578 176.094 -0.121 0.000 1.020 220 V CA -0.968 61.191 62.300 -0.235 0.000 0.848 220 V CB 1.529 33.150 31.823 -0.335 0.000 0.990 220 V HN 0.834 nan 8.190 nan 0.000 0.430 221 A N 3.342 126.090 122.820 -0.120 0.000 2.425 221 A HA 0.331 4.651 4.320 0.001 0.000 0.249 221 A C 1.307 178.879 177.584 -0.020 0.000 1.084 221 A CA 0.141 52.148 52.037 -0.049 0.000 0.781 221 A CB 0.168 19.140 19.000 -0.045 0.000 1.019 221 A HN 1.072 nan 8.150 nan 0.000 0.490 222 E N 2.588 122.792 120.200 0.006 0.000 2.204 222 E HA -0.128 4.223 4.350 0.001 0.000 0.195 222 E C 1.229 177.866 176.600 0.062 0.000 0.990 222 E CA 1.128 57.548 56.400 0.034 0.000 0.821 222 E CB -0.326 29.381 29.700 0.012 0.000 0.750 222 E HN 0.683 nan 8.360 nan 0.000 0.477 223 G N 0.947 109.785 108.800 0.063 0.000 3.094 223 G HA2 0.056 4.017 3.960 0.001 0.000 0.208 223 G HA3 0.056 4.017 3.960 0.001 0.000 0.208 223 G C 0.897 175.866 174.900 0.115 0.000 1.189 223 G CA 0.181 45.351 45.100 0.118 0.000 0.856 223 G HN 0.217 nan 8.290 nan 0.000 0.510 224 V N -0.759 119.216 119.914 0.102 0.000 3.252 224 V HA 0.576 4.696 4.120 0.001 0.000 0.320 224 V C 0.984 177.241 176.094 0.272 0.000 1.459 224 V CA 0.148 62.529 62.300 0.135 0.000 1.095 224 V CB -0.485 31.330 31.823 -0.014 0.000 0.997 224 V HN 0.736 nan 8.190 nan 0.000 0.469 225 G N 0.561 109.494 108.800 0.223 0.000 2.434 225 G HA2 0.036 3.997 3.960 0.001 0.000 0.671 225 G HA3 0.036 3.997 3.960 0.001 0.000 0.671 225 G C -0.485 174.568 174.900 0.255 0.000 1.280 225 G CA -0.129 45.107 45.100 0.227 0.000 0.975 225 G HN 0.434 nan 8.290 nan 0.000 0.510 226 S N -0.277 115.524 115.700 0.169 0.000 2.499 226 S HA 0.560 5.030 4.470 0.001 0.000 0.279 226 S C 1.731 176.505 174.600 0.290 0.000 1.219 226 S CA 0.820 59.118 58.200 0.163 0.000 1.062 226 S CB 0.936 64.177 63.200 0.069 0.000 0.978 226 S HN 2.070 nan 8.310 nan 0.000 0.489 227 G N 3.461 112.416 108.800 0.257 0.000 2.432 227 G HA2 -0.137 3.823 3.960 0.001 0.000 0.219 227 G HA3 -0.137 3.823 3.960 0.001 0.000 0.219 227 G C 1.258 176.272 174.900 0.191 0.000 1.135 227 G CA 1.026 46.286 45.100 0.268 0.000 0.767 227 G HN 0.681 nan 8.290 nan 0.000 0.550 228 V N 1.209 121.187 119.914 0.107 0.000 2.392 228 V HA -0.181 3.939 4.120 0.001 0.000 0.249 228 V C 2.517 178.633 176.094 0.036 0.000 1.059 228 V CA 2.079 64.408 62.300 0.048 0.000 1.051 228 V CB -0.357 31.479 31.823 0.023 0.000 0.658 228 V HN 0.272 nan 8.190 nan 0.000 0.455 229 D N -0.026 120.385 120.400 0.020 0.000 2.077 229 D HA -0.124 4.517 4.640 0.001 0.000 0.196 229 D C 2.069 178.336 176.300 -0.054 0.000 0.986 229 D CA 1.435 55.389 54.000 -0.077 0.000 0.829 229 D CB -0.338 40.335 40.800 -0.212 0.000 0.983 229 D HN 0.464 nan 8.370 nan 0.000 0.453 230 F N 1.513 121.469 119.950 0.010 0.000 2.202 230 F HA -0.093 4.435 4.527 0.001 0.000 0.301 230 F C 2.502 178.300 175.800 -0.004 0.000 1.082 230 F CA 1.073 59.083 58.000 0.017 0.000 1.313 230 F CB -0.728 38.286 39.000 0.024 0.000 1.024 230 F HN -0.006 nan 8.300 nan 0.000 0.495 231 G N 0.376 109.282 108.800 0.177 0.000 2.604 231 G HA2 -0.326 3.635 3.960 0.001 0.000 0.216 231 G HA3 -0.326 3.635 3.960 0.001 0.000 0.216 231 G C 1.675 176.583 174.900 0.013 0.000 1.265 231 G CA 1.013 46.148 45.100 0.058 0.000 0.804 231 G HN 0.316 nan 8.290 nan 0.000 0.579 232 R N 0.290 120.785 120.500 -0.009 0.000 2.139 232 R HA -0.136 4.204 4.340 0.001 0.000 0.243 232 R C 2.482 178.764 176.300 -0.029 0.000 1.145 232 R CA 2.041 58.122 56.100 -0.031 0.000 0.976 232 R CB -0.458 29.821 30.300 -0.035 0.000 0.866 232 R HN 0.531 nan 8.270 nan 0.000 0.449 233 Q N -0.002 119.792 119.800 -0.010 0.000 2.119 233 Q HA -0.109 4.231 4.340 0.001 0.000 0.201 233 Q C 1.949 177.948 176.000 -0.003 0.000 0.972 233 Q CA 1.323 57.119 55.803 -0.011 0.000 0.847 233 Q CB 0.154 28.888 28.738 -0.007 0.000 0.903 233 Q HN 0.404 nan 8.270 nan 0.000 0.433 234 I N 0.337 120.919 120.570 0.019 0.000 2.333 234 I HA -0.223 3.947 4.170 0.001 0.000 0.246 234 I C 2.383 178.438 176.117 -0.104 0.000 1.106 234 I CA 1.258 62.551 61.300 -0.012 0.000 1.411 234 I CB -1.405 36.616 38.000 0.035 0.000 1.082 234 I HN 0.399 nan 8.210 nan 0.000 0.420 235 Q N 1.161 120.910 119.800 -0.086 0.000 2.096 235 Q HA -0.264 4.077 4.340 0.001 0.000 0.204 235 Q C 2.146 178.061 176.000 -0.140 0.000 0.982 235 Q CA 1.969 57.700 55.803 -0.120 0.000 0.850 235 Q CB 0.068 28.760 28.738 -0.077 0.000 0.901 235 Q HN 0.508 nan 8.270 nan 0.000 0.422 236 E N -0.493 119.646 120.200 -0.101 0.000 2.023 236 E HA -0.211 4.140 4.350 0.001 0.000 0.196 236 E C 1.787 178.317 176.600 -0.117 0.000 1.003 236 E CA 1.271 57.617 56.400 -0.091 0.000 0.809 236 E CB -0.178 29.483 29.700 -0.064 0.000 0.755 236 E HN 0.467 nan 8.360 nan 0.000 0.449 237 A N -0.090 122.658 122.820 -0.121 0.000 2.014 237 A HA -0.133 4.188 4.320 0.001 0.000 0.218 237 A C 2.268 179.716 177.584 -0.225 0.000 1.163 237 A CA 2.077 54.035 52.037 -0.132 0.000 0.652 237 A CB -0.585 18.362 19.000 -0.088 0.000 0.808 237 A HN 0.522 nan 8.150 nan 0.000 0.449 238 T N -5.751 108.574 114.554 -0.381 0.000 3.044 238 T HA 0.426 4.776 4.350 0.001 0.000 0.237 238 T C 1.569 175.793 174.700 -0.792 0.000 1.001 238 T CA 1.375 63.018 62.100 -0.761 0.000 1.160 238 T CB 0.076 68.117 68.868 -1.378 0.000 0.889 238 T HN 1.583 nan 8.240 nan 0.000 0.442 239 G N 0.965 109.416 108.800 -0.581 0.000 2.218 239 G HA2 -0.091 3.869 3.960 0.001 0.000 0.216 239 G HA3 -0.091 3.869 3.960 0.001 0.000 0.216 239 G C 0.043 174.885 174.900 -0.097 0.000 0.994 239 G CA -0.267 44.670 45.100 -0.271 0.000 0.637 239 G HN 0.630 nan 8.290 nan 0.000 0.505 240 F N 3.172 123.049 119.950 -0.122 0.000 2.456 240 F HA 0.440 4.967 4.527 0.001 0.000 0.358 240 F C 1.232 177.004 175.800 -0.047 0.000 1.095 240 F CA -0.648 57.279 58.000 -0.121 0.000 1.216 240 F CB 0.492 39.324 39.000 -0.280 0.000 1.125 240 F HN 0.317 nan 8.300 nan 0.000 0.549 241 E N 1.428 121.730 120.200 0.170 0.000 2.442 241 E HA 0.245 4.596 4.350 0.001 0.000 0.262 241 E C -0.767 175.853 176.600 0.033 0.000 1.004 241 E CA -0.248 56.189 56.400 0.062 0.000 0.928 241 E CB 0.520 30.250 29.700 0.050 0.000 0.937 241 E HN 0.496 nan 8.360 nan 0.000 0.446 242 T N 2.284 116.792 114.554 -0.077 0.000 2.906 242 T HA 0.554 4.905 4.350 0.001 0.000 0.295 242 T C -0.556 173.908 174.700 -0.393 0.000 1.075 242 T CA -1.071 60.926 62.100 -0.173 0.000 1.005 242 T CB 1.418 70.229 68.868 -0.096 0.000 1.136 242 T HN 0.307 nan 8.240 nan 0.000 0.498 243 R N 0.729 120.779 120.500 -0.750 0.000 2.725 243 R HA 0.774 5.114 4.340 0.001 0.000 0.277 243 R C -1.566 174.215 176.300 -0.866 0.000 0.987 243 R CA -0.714 54.782 56.100 -1.007 0.000 0.901 243 R CB 2.036 31.218 30.300 -1.864 0.000 1.207 243 R HN 0.442 nan 8.270 nan 0.000 0.463 244 V N 1.222 120.887 119.914 -0.416 0.000 2.656 244 V HA 0.588 4.708 4.120 0.001 0.000 0.307 244 V C -0.412 175.703 176.094 0.035 0.000 1.051 244 V CA -0.555 61.667 62.300 -0.131 0.000 0.893 244 V CB 2.390 34.182 31.823 -0.051 0.000 0.999 244 V HN 0.762 nan 8.190 nan 0.000 0.426 245 T N 3.446 118.102 114.554 0.170 0.000 2.881 245 T HA 0.523 4.873 4.350 0.001 0.000 0.290 245 T C -0.719 174.055 174.700 0.123 0.000 1.000 245 T CA -0.435 61.775 62.100 0.184 0.000 0.978 245 T CB 1.766 70.807 68.868 0.287 0.000 0.997 245 T HN 0.324 nan 8.240 nan 0.000 0.443 246 V N 5.190 125.155 119.914 0.084 0.000 2.293 246 V HA 0.224 4.344 4.120 0.001 0.000 0.275 246 V C 1.502 177.624 176.094 0.047 0.000 1.021 246 V CA -0.522 61.812 62.300 0.057 0.000 0.815 246 V CB 0.663 32.514 31.823 0.048 0.000 1.025 246 V HN 0.886 nan 8.190 nan 0.000 0.448 247 L N 3.605 124.850 121.223 0.035 0.000 2.270 247 L HA -0.031 4.310 4.340 0.001 0.000 0.217 247 L C 1.754 178.634 176.870 0.018 0.000 1.107 247 L CA 1.350 56.205 54.840 0.024 0.000 0.772 247 L CB -1.013 41.051 42.059 0.008 0.000 0.902 247 L HN 0.951 nan 8.230 nan 0.000 0.439 248 G N -0.042 108.755 108.800 -0.004 0.000 2.575 248 G HA2 -0.365 3.595 3.960 0.001 0.000 0.267 248 G HA3 -0.365 3.595 3.960 0.001 0.000 0.267 248 G C 0.054 174.905 174.900 -0.082 0.000 1.264 248 G CA 0.597 45.691 45.100 -0.011 0.000 0.935 248 G HN 0.491 nan 8.290 nan 0.000 0.568 249 H N 0.482 119.560 119.070 0.014 0.000 2.566 249 H HA 0.276 4.833 4.556 0.001 0.000 0.280 249 H C 2.347 177.679 175.328 0.007 0.000 1.042 249 H CA 0.866 56.920 56.048 0.010 0.000 1.168 249 H CB -0.204 29.564 29.762 0.010 0.000 1.340 249 H HN 0.752 nan 8.280 nan 0.000 0.597 250 V N -2.248 117.715 119.914 0.082 0.000 3.380 250 V HA -0.106 4.014 4.120 0.001 0.000 0.268 250 V C 1.436 177.544 176.094 0.024 0.000 1.168 250 V CA 1.026 63.355 62.300 0.050 0.000 1.156 250 V CB -0.033 31.808 31.823 0.031 0.000 0.785 250 V HN 0.367 nan 8.190 nan 0.000 0.487 251 Q N -0.200 119.606 119.800 0.011 0.000 2.425 251 Q HA 0.164 4.505 4.340 0.001 0.000 0.204 251 Q C 1.967 177.967 176.000 0.000 0.000 0.933 251 Q CA 0.313 56.109 55.803 -0.011 0.000 0.939 251 Q CB 0.175 28.892 28.738 -0.035 0.000 1.044 251 Q HN 0.575 nan 8.270 nan 0.000 0.513 252 R N -0.664 119.854 120.500 0.030 0.000 2.225 252 R HA 0.170 4.510 4.340 0.001 0.000 0.194 252 R C 1.001 177.319 176.300 0.029 0.000 0.957 252 R CA 0.586 56.711 56.100 0.041 0.000 1.042 252 R CB 0.312 30.671 30.300 0.098 0.000 1.004 252 R HN 0.104 nan 8.270 nan 0.000 0.509 253 G N -0.331 108.488 108.800 0.031 0.000 2.606 253 G HA2 0.492 4.452 3.960 0.001 0.000 0.262 253 G HA3 0.492 4.452 3.960 0.001 0.000 0.262 253 G C -0.236 174.667 174.900 0.006 0.000 1.394 253 G CA 0.081 45.191 45.100 0.017 0.000 1.044 253 G HN 0.351 nan 8.290 nan 0.000 0.553 254 G N -1.667 107.137 108.800 0.006 0.000 2.819 254 G HA2 0.194 4.154 3.960 0.001 0.000 0.682 254 G HA3 0.194 4.154 3.960 0.001 0.000 0.682 254 G C 0.261 175.164 174.900 0.005 0.000 1.481 254 G CA 0.262 45.365 45.100 0.006 0.000 0.904 254 G HN 1.665 nan 8.290 nan 0.000 0.563 255 S N 1.895 117.606 115.700 0.018 0.000 2.549 255 S HA 0.524 4.995 4.470 0.001 0.000 0.283 255 S C -1.065 173.541 174.600 0.011 0.000 1.320 255 S CA -0.086 58.132 58.200 0.030 0.000 1.058 255 S CB 0.546 63.785 63.200 0.066 0.000 0.882 255 S HN 0.739 nan 8.310 nan 0.000 0.498 256 P HA 0.166 nan 4.420 nan 0.000 0.275 256 P C 0.179 177.478 177.300 -0.002 0.000 1.228 256 P CA -0.385 62.709 63.100 -0.011 0.000 0.786 256 P CB 0.417 32.098 31.700 -0.031 0.000 0.927 257 T N -0.700 113.853 114.554 -0.002 0.000 2.701 257 T HA 0.221 4.571 4.350 0.001 0.000 0.303 257 T C 1.590 176.303 174.700 0.023 0.000 1.030 257 T CA 0.181 62.288 62.100 0.013 0.000 1.010 257 T CB 0.025 68.909 68.868 0.026 0.000 1.007 257 T HN 0.416 nan 8.240 nan 0.000 0.532 258 A N 1.039 123.882 122.820 0.038 0.000 1.865 258 A HA 0.002 4.322 4.320 0.001 0.000 0.217 258 A C 2.001 179.631 177.584 0.077 0.000 1.191 258 A CA 1.880 53.943 52.037 0.044 0.000 0.623 258 A CB -1.411 17.616 19.000 0.043 0.000 0.826 258 A HN 0.889 nan 8.150 nan 0.000 0.444 259 F N 1.518 121.430 119.950 -0.063 0.000 2.027 259 F HA -0.268 4.260 4.527 0.001 0.000 0.297 259 F C 1.902 177.664 175.800 -0.063 0.000 1.129 259 F CA 2.326 60.279 58.000 -0.079 0.000 1.195 259 F CB -0.793 38.138 39.000 -0.116 0.000 0.960 259 F HN 0.305 nan 8.300 nan 0.000 0.485 260 D N -0.019 120.221 120.400 -0.267 0.000 2.239 260 D HA -0.201 4.439 4.640 0.001 0.000 0.202 260 D C 2.387 178.545 176.300 -0.237 0.000 0.993 260 D CA 1.326 55.124 54.000 -0.335 0.000 0.874 260 D CB -0.255 40.454 40.800 -0.151 0.000 0.922 260 D HN 0.456 nan 8.370 nan 0.000 0.464 261 R N 0.060 120.475 120.500 -0.141 0.000 2.093 261 R HA -0.013 4.327 4.340 0.001 0.000 0.224 261 R C 2.462 178.692 176.300 -0.116 0.000 1.101 261 R CA 0.482 56.521 56.100 -0.102 0.000 0.979 261 R CB -0.265 30.006 30.300 -0.049 0.000 0.877 261 R HN 0.081 nan 8.270 nan 0.000 0.441 262 V N 1.684 121.526 119.914 -0.119 0.000 2.307 262 V HA -0.219 3.902 4.120 0.001 0.000 0.245 262 V C 2.222 178.225 176.094 -0.153 0.000 1.045 262 V CA 1.477 63.721 62.300 -0.094 0.000 1.024 262 V CB -0.483 31.331 31.823 -0.016 0.000 0.651 262 V HN 0.202 nan 8.190 nan 0.000 0.449 263 L N 0.928 121.963 121.223 -0.313 0.000 2.017 263 L HA -0.056 4.284 4.340 0.001 0.000 0.208 263 L C 2.438 179.190 176.870 -0.196 0.000 1.073 263 L CA 2.380 57.029 54.840 -0.319 0.000 0.745 263 L CB -1.117 40.570 42.059 -0.619 0.000 0.894 263 L HN 0.217 nan 8.230 nan 0.000 0.432 264 A N -1.181 121.523 122.820 -0.192 0.000 1.858 264 A HA -0.206 4.115 4.320 0.001 0.000 0.216 264 A C 2.353 179.876 177.584 -0.101 0.000 1.190 264 A CA 2.147 54.107 52.037 -0.130 0.000 0.617 264 A CB -1.143 17.783 19.000 -0.124 0.000 0.827 264 A HN 0.546 nan 8.150 nan 0.000 0.443 265 S N -0.202 115.439 115.700 -0.097 0.000 2.359 265 S HA -0.238 4.233 4.470 0.001 0.000 0.223 265 S C 2.069 176.625 174.600 -0.072 0.000 1.039 265 S CA 1.687 59.839 58.200 -0.079 0.000 1.042 265 S CB -0.418 62.740 63.200 -0.071 0.000 0.915 265 S HN 0.599 nan 8.310 nan 0.000 0.439 266 R N 0.612 121.068 120.500 -0.072 0.000 2.083 266 R HA -0.027 4.314 4.340 0.001 0.000 0.237 266 R C 2.359 178.626 176.300 -0.055 0.000 1.137 266 R CA 1.290 57.355 56.100 -0.057 0.000 0.951 266 R CB -0.584 29.688 30.300 -0.047 0.000 0.851 266 R HN 0.364 nan 8.270 nan 0.000 0.434 267 L N -0.518 120.668 121.223 -0.061 0.000 2.027 267 L HA -0.070 4.270 4.340 0.001 0.000 0.206 267 L C 2.598 179.438 176.870 -0.051 0.000 1.074 267 L CA 1.319 56.129 54.840 -0.051 0.000 0.745 267 L CB -0.973 41.056 42.059 -0.049 0.000 0.898 267 L HN 0.371 nan 8.230 nan 0.000 0.433 268 G N 0.037 108.802 108.800 -0.058 0.000 2.587 268 G HA2 -0.351 3.610 3.960 0.001 0.000 0.217 268 G HA3 -0.351 3.610 3.960 0.001 0.000 0.217 268 G C 1.689 176.554 174.900 -0.059 0.000 1.240 268 G CA 1.013 46.078 45.100 -0.057 0.000 0.794 268 G HN 0.469 nan 8.290 nan 0.000 0.580 269 A N 0.144 122.926 122.820 -0.064 0.000 2.076 269 A HA -0.069 4.251 4.320 0.001 0.000 0.220 269 A C 2.328 179.867 177.584 -0.076 0.000 1.160 269 A CA 2.259 54.252 52.037 -0.072 0.000 0.653 269 A CB -0.374 18.581 19.000 -0.076 0.000 0.801 269 A HN 0.338 nan 8.150 nan 0.000 0.455 270 R N 0.010 120.473 120.500 -0.062 0.000 2.148 270 R HA 0.136 4.477 4.340 0.001 0.000 0.223 270 R C 2.003 178.270 176.300 -0.055 0.000 1.088 270 R CA 1.604 57.671 56.100 -0.055 0.000 0.985 270 R CB -0.843 29.431 30.300 -0.044 0.000 0.880 270 R HN 0.370 nan 8.270 nan 0.000 0.451 271 A N -0.285 122.503 122.820 -0.053 0.000 1.872 271 A HA -0.014 4.306 4.320 0.001 0.000 0.214 271 A C 2.217 179.768 177.584 -0.055 0.000 1.187 271 A CA 1.400 53.408 52.037 -0.049 0.000 0.614 271 A CB -0.718 18.257 19.000 -0.041 0.000 0.826 271 A HN 0.118 nan 8.150 nan 0.000 0.442 272 V N 0.780 120.656 119.914 -0.064 0.000 2.324 272 V HA -0.334 3.786 4.120 0.001 0.000 0.250 272 V C 2.417 178.447 176.094 -0.108 0.000 1.060 272 V CA 2.393 64.646 62.300 -0.078 0.000 1.042 272 V CB -1.008 30.761 31.823 -0.090 0.000 0.650 272 V HN 0.609 nan 8.190 nan 0.000 0.450 273 E N -0.082 120.046 120.200 -0.120 0.000 2.085 273 E HA -0.216 4.135 4.350 0.001 0.000 0.194 273 E C 2.241 178.795 176.600 -0.077 0.000 0.994 273 E CA 1.398 57.723 56.400 -0.126 0.000 0.801 273 E CB -0.248 29.395 29.700 -0.095 0.000 0.743 273 E HN 0.539 nan 8.360 nan 0.000 0.453 274 L N 0.707 121.895 121.223 -0.057 0.000 2.056 274 L HA -0.182 4.158 4.340 0.001 0.000 0.207 274 L C 2.528 179.374 176.870 -0.039 0.000 1.078 274 L CA 0.752 55.568 54.840 -0.040 0.000 0.749 274 L CB -0.381 41.657 42.059 -0.035 0.000 0.901 274 L HN 0.149 nan 8.230 nan 0.000 0.433 275 L N -0.455 120.742 121.223 -0.044 0.000 2.079 275 L HA -0.241 4.099 4.340 0.001 0.000 0.210 275 L C 2.406 179.252 176.870 -0.040 0.000 1.081 275 L CA 1.300 56.115 54.840 -0.041 0.000 0.752 275 L CB -0.458 41.579 42.059 -0.037 0.000 0.896 275 L HN 0.325 nan 8.230 nan 0.000 0.433 276 L N -0.890 120.306 121.223 -0.045 0.000 2.127 276 L HA -0.085 4.256 4.340 0.001 0.000 0.203 276 L C 2.074 178.934 176.870 -0.017 0.000 1.080 276 L CA 0.661 55.483 54.840 -0.030 0.000 0.768 276 L CB -0.552 41.480 42.059 -0.044 0.000 0.924 276 L HN 0.239 nan 8.230 nan 0.000 0.444 277 E N 1.211 121.397 120.200 -0.023 0.000 2.482 277 E HA -0.050 4.301 4.350 0.001 0.000 0.200 277 E C 1.158 177.753 176.600 -0.009 0.000 1.147 277 E CA 0.404 56.798 56.400 -0.010 0.000 0.912 277 E CB -0.318 29.375 29.700 -0.012 0.000 0.938 277 E HN 0.492 nan 8.360 nan 0.000 0.519 278 G N 1.322 110.113 108.800 -0.015 0.000 2.203 278 G HA2 -0.294 3.666 3.960 0.001 0.000 0.263 278 G HA3 -0.294 3.666 3.960 0.001 0.000 0.263 278 G C 0.301 175.190 174.900 -0.018 0.000 1.012 278 G CA 0.758 45.848 45.100 -0.017 0.000 0.749 278 G HN 0.164 nan 8.290 nan 0.000 0.512 279 K N -0.062 120.326 120.400 -0.019 0.000 2.868 279 K HA 0.852 5.173 4.320 0.001 0.000 0.304 279 K C 0.840 177.428 176.600 -0.020 0.000 1.007 279 K CA 0.307 56.585 56.287 -0.016 0.000 1.123 279 K CB 0.300 32.792 32.500 -0.014 0.000 1.408 279 K HN 1.365 nan 8.250 nan 0.000 0.522 280 G N -2.755 106.035 108.800 -0.017 0.000 2.352 280 G HA2 0.346 4.306 3.960 0.001 0.000 0.305 280 G HA3 0.346 4.306 3.960 0.001 0.000 0.305 280 G C 0.111 175.005 174.900 -0.010 0.000 1.537 280 G CA 0.500 45.592 45.100 -0.014 0.000 0.959 280 G HN 0.830 nan 8.290 nan 0.000 0.668 281 G N -0.408 108.389 108.800 -0.005 0.000 2.203 281 G HA2 -0.144 3.816 3.960 0.001 0.000 0.263 281 G HA3 -0.144 3.816 3.960 0.001 0.000 0.263 281 G C 0.485 175.362 174.900 -0.037 0.000 1.012 281 G CA 1.482 46.574 45.100 -0.013 0.000 0.749 281 G HN 0.848 nan 8.290 nan 0.000 0.512 282 R N -0.889 119.580 120.500 -0.052 0.000 2.902 282 R HA 0.800 5.141 4.340 0.001 0.000 0.258 282 R C 0.225 176.446 176.300 -0.133 0.000 1.071 282 R CA -0.193 55.870 56.100 -0.061 0.000 1.024 282 R CB 0.967 31.251 30.300 -0.027 0.000 1.184 282 R HN 0.807 nan 8.270 nan 0.000 0.492 283 C N -1.129 118.091 119.300 -0.135 0.000 2.535 283 C HA 0.701 5.161 4.460 0.001 0.000 0.319 283 C C 0.601 175.529 174.990 -0.104 0.000 1.171 283 C CA -1.053 57.847 59.018 -0.198 0.000 1.394 283 C CB 0.540 28.048 27.740 -0.385 0.000 1.990 283 C HN 0.657 nan 8.230 nan 0.000 0.466 284 V N 2.001 121.872 119.914 -0.072 0.000 3.170 284 V HA 1.040 5.161 4.120 0.001 0.000 0.309 284 V C 0.480 176.538 176.094 -0.061 0.000 1.071 284 V CA 0.790 63.045 62.300 -0.075 0.000 1.063 284 V CB 0.801 32.595 31.823 -0.049 0.000 1.123 284 V HN 1.868 nan 8.190 nan 0.000 0.464 285 G N 0.575 109.323 108.800 -0.086 0.000 2.430 285 G HA2 0.530 4.491 3.960 0.001 0.000 0.300 285 G HA3 0.530 4.491 3.960 0.001 0.000 0.300 285 G C -1.699 173.187 174.900 -0.023 0.000 1.330 285 G CA -0.290 44.779 45.100 -0.051 0.000 0.813 285 G HN 1.273 nan 8.290 nan 0.000 0.487 286 I N 0.820 121.416 120.570 0.044 0.000 2.521 286 I HA 0.437 4.607 4.170 0.001 0.000 0.277 286 I C -0.831 175.371 176.117 0.142 0.000 1.054 286 I CA -0.556 60.806 61.300 0.103 0.000 1.117 286 I CB 1.031 39.135 38.000 0.172 0.000 1.217 286 I HN 0.477 nan 8.210 nan 0.000 0.469 287 Q N 6.317 126.175 119.800 0.096 0.000 2.307 287 Q HA 0.436 4.777 4.340 0.001 0.000 0.262 287 Q C -0.232 175.836 176.000 0.115 0.000 0.961 287 Q CA -0.637 55.229 55.803 0.106 0.000 0.882 287 Q CB 1.299 30.098 28.738 0.102 0.000 1.264 287 Q HN 0.680 nan 8.270 nan 0.000 0.446 288 N N 2.593 121.371 118.700 0.131 0.000 2.758 288 N HA -0.247 4.493 4.740 0.001 0.000 0.248 288 N C -0.671 174.908 175.510 0.114 0.000 1.076 288 N CA 0.190 53.310 53.050 0.116 0.000 0.696 288 N CB -0.900 37.639 38.487 0.085 0.000 0.979 288 N HN 0.853 nan 8.380 nan 0.000 0.550 289 N N -0.076 118.712 118.700 0.148 0.000 2.727 289 N HA -0.206 4.535 4.740 0.001 0.000 0.249 289 N C -1.450 174.115 175.510 0.091 0.000 1.048 289 N CA 1.334 54.458 53.050 0.124 0.000 0.714 289 N CB -0.157 38.385 38.487 0.092 0.000 0.959 289 N HN 0.438 nan 8.380 nan 0.000 0.544 290 Q N 0.163 120.017 119.800 0.089 0.000 2.285 290 Q HA 0.316 4.656 4.340 0.001 0.000 0.269 290 Q C -0.442 175.588 176.000 0.051 0.000 1.030 290 Q CA -0.586 55.255 55.803 0.063 0.000 0.788 290 Q CB 1.276 30.050 28.738 0.061 0.000 1.266 290 Q HN 0.325 nan 8.270 nan 0.000 0.438 291 L N 3.847 125.091 121.223 0.034 0.000 2.505 291 L HA 0.134 4.475 4.340 0.001 0.000 0.279 291 L C 0.610 177.479 176.870 -0.001 0.000 1.211 291 L CA -0.322 54.525 54.840 0.012 0.000 1.059 291 L CB -0.565 41.496 42.059 0.004 0.000 1.340 291 L HN 0.261 nan 8.230 nan 0.000 0.447 292 V N -0.426 119.476 119.914 -0.020 0.000 3.096 292 V HA 0.778 4.898 4.120 0.001 0.000 0.319 292 V C -0.493 175.525 176.094 -0.126 0.000 1.082 292 V CA -0.816 61.466 62.300 -0.031 0.000 1.022 292 V CB 2.080 33.916 31.823 0.022 0.000 1.103 292 V HN 0.662 nan 8.190 nan 0.000 0.455 293 D N -0.955 119.396 120.400 -0.082 0.000 2.819 293 D HA 0.614 5.254 4.640 0.001 0.000 0.232 293 D C -0.740 175.598 176.300 0.063 0.000 1.160 293 D CA -0.530 53.405 54.000 -0.109 0.000 0.858 293 D CB 1.649 42.427 40.800 -0.036 0.000 1.610 293 D HN 0.833 nan 8.370 nan 0.000 0.481 294 H N -0.649 118.422 119.070 0.000 0.000 2.869 294 H HA 0.440 4.996 4.556 0.001 0.000 0.342 294 H C -1.152 174.162 175.328 -0.022 0.000 1.250 294 H CA -1.297 54.751 56.048 -0.001 0.000 1.217 294 H CB 1.623 31.395 29.762 0.018 0.000 1.917 294 H HN 0.507 nan 8.280 nan 0.000 0.586 295 D N 0.244 120.721 120.400 0.129 0.000 2.277 295 D HA 0.103 4.744 4.640 0.001 0.000 0.249 295 D C 0.988 177.306 176.300 0.030 0.000 1.134 295 D CA -0.115 53.911 54.000 0.043 0.000 0.863 295 D CB 0.768 41.582 40.800 0.023 0.000 1.143 295 D HN 0.409 nan 8.370 nan 0.000 0.458 296 I N 2.880 123.431 120.570 -0.031 0.000 2.315 296 I HA -0.307 3.863 4.170 0.001 0.000 0.251 296 I C 2.018 178.148 176.117 0.021 0.000 1.125 296 I CA 1.137 62.398 61.300 -0.065 0.000 1.392 296 I CB -0.302 37.622 38.000 -0.127 0.000 1.065 296 I HN 0.506 nan 8.210 nan 0.000 0.424 297 A N 1.635 124.466 122.820 0.018 0.000 1.832 297 A HA -0.196 4.125 4.320 0.001 0.000 0.214 297 A C 2.235 179.840 177.584 0.034 0.000 1.242 297 A CA 1.396 53.449 52.037 0.026 0.000 0.603 297 A CB -0.860 18.146 19.000 0.010 0.000 0.902 297 A HN 0.547 nan 8.150 nan 0.000 0.455 298 E N 0.224 120.437 120.200 0.021 0.000 2.209 298 E HA -0.084 4.266 4.350 0.001 0.000 0.196 298 E C 1.856 178.473 176.600 0.029 0.000 0.993 298 E CA 1.189 57.596 56.400 0.013 0.000 0.819 298 E CB -0.392 29.302 29.700 -0.011 0.000 0.745 298 E HN 0.478 nan 8.360 nan 0.000 0.477 299 A N 1.919 124.777 122.820 0.064 0.000 1.855 299 A HA -0.047 4.274 4.320 0.001 0.000 0.215 299 A C 2.281 179.942 177.584 0.129 0.000 1.191 299 A CA 0.980 53.090 52.037 0.121 0.000 0.613 299 A CB -0.681 18.436 19.000 0.194 0.000 0.829 299 A HN 0.273 nan 8.150 nan 0.000 0.442 300 L N -0.640 120.664 121.223 0.135 0.000 2.131 300 L HA -0.184 4.157 4.340 0.001 0.000 0.210 300 L C 3.008 179.926 176.870 0.081 0.000 1.092 300 L CA 0.872 55.790 54.840 0.130 0.000 0.759 300 L CB -0.409 41.733 42.059 0.138 0.000 0.903 300 L HN 0.475 nan 8.230 nan 0.000 0.435 301 A N -0.423 122.433 122.820 0.061 0.000 2.024 301 A HA -0.177 4.144 4.320 0.001 0.000 0.220 301 A C 1.418 179.024 177.584 0.037 0.000 1.164 301 A CA 1.005 53.066 52.037 0.039 0.000 0.643 301 A CB -0.577 18.438 19.000 0.025 0.000 0.806 301 A HN 0.466 nan 8.150 nan 0.000 0.451 302 N N -0.082 118.645 118.700 0.045 0.000 2.317 302 N HA 0.171 4.911 4.740 0.001 0.000 0.245 302 N C -0.285 175.256 175.510 0.052 0.000 1.294 302 N CA 0.202 53.277 53.050 0.042 0.000 0.924 302 N CB 0.497 39.011 38.487 0.046 0.000 1.186 302 N HN 0.384 nan 8.380 nan 0.000 0.495 303 K N -0.477 119.953 120.400 0.049 0.000 2.350 303 K HA 0.201 4.521 4.320 0.001 0.000 0.241 303 K C -1.243 175.409 176.600 0.086 0.000 0.994 303 K CA -0.631 55.692 56.287 0.060 0.000 0.839 303 K CB 1.136 33.656 32.500 0.032 0.000 1.244 303 K HN 0.597 nan 8.250 nan 0.000 0.443 304 H N 0.217 119.282 119.070 -0.010 0.000 2.463 304 H HA 0.441 4.998 4.556 0.001 0.000 0.332 304 H C -1.166 174.147 175.328 -0.025 0.000 1.127 304 H CA 0.046 56.078 56.048 -0.026 0.000 1.238 304 H CB 1.321 31.059 29.762 -0.040 0.000 1.478 304 H HN 0.673 nan 8.280 nan 0.000 0.499 305 T N 2.751 116.902 114.554 -0.673 0.000 2.841 305 T HA 0.532 4.883 4.350 0.001 0.000 0.296 305 T C -0.452 173.912 174.700 -0.559 0.000 1.166 305 T CA -0.692 61.114 62.100 -0.490 0.000 1.007 305 T CB 0.999 69.742 68.868 -0.208 0.000 1.253 305 T HN 0.576 nan 8.240 nan 0.000 0.511 306 I N -1.666 118.729 120.570 -0.291 0.000 3.076 306 I HA 0.716 4.886 4.170 0.001 0.000 0.313 306 I C -0.423 175.648 176.117 -0.077 0.000 1.053 306 I CA -0.914 60.292 61.300 -0.157 0.000 1.048 306 I CB 0.750 38.704 38.000 -0.076 0.000 1.264 306 I HN 0.603 nan 8.210 nan 0.000 0.498 307 D N 1.888 122.270 120.400 -0.028 0.000 2.441 307 D HA 0.102 4.743 4.640 0.001 0.000 0.221 307 D C 0.745 177.052 176.300 0.012 0.000 1.156 307 D CA -0.132 53.862 54.000 -0.010 0.000 0.896 307 D CB 0.904 41.704 40.800 0.000 0.000 1.028 307 D HN 0.468 nan 8.370 nan 0.000 0.509 308 Q N 3.030 122.845 119.800 0.025 0.000 2.173 308 Q HA -0.223 4.117 4.340 0.001 0.000 0.208 308 Q C 1.750 177.786 176.000 0.060 0.000 0.989 308 Q CA 1.336 57.179 55.803 0.068 0.000 0.872 308 Q CB -0.096 28.672 28.738 0.050 0.000 0.909 308 Q HN 0.576 nan 8.270 nan 0.000 0.420 309 R N -0.312 120.202 120.500 0.024 0.000 2.103 309 R HA -0.103 4.238 4.340 0.001 0.000 0.242 309 R C 2.462 178.764 176.300 0.003 0.000 1.142 309 R CA 1.612 57.716 56.100 0.007 0.000 0.960 309 R CB -0.276 30.025 30.300 0.002 0.000 0.858 309 R HN 0.294 nan 8.270 nan 0.000 0.439 310 M N -0.929 118.671 119.600 0.000 0.000 2.067 310 M HA -0.236 4.245 4.480 0.001 0.000 0.260 310 M C 2.109 178.436 176.300 0.046 0.000 1.069 310 M CA 1.749 57.034 55.300 -0.026 0.000 1.117 310 M CB -0.462 32.066 32.600 -0.121 0.000 1.334 310 M HN 0.228 nan 8.290 nan 0.000 0.407 311 Y N 0.649 120.908 120.300 -0.068 0.000 2.081 311 Y HA -0.373 4.177 4.550 0.001 0.000 0.280 311 Y C 2.443 178.324 175.900 -0.030 0.000 1.163 311 Y CA 1.274 59.347 58.100 -0.045 0.000 1.135 311 Y CB -0.101 38.343 38.460 -0.027 0.000 0.970 311 Y HN 0.270 nan 8.280 nan 0.000 0.498 312 A N 0.192 122.957 122.820 -0.092 0.000 1.908 312 A HA -0.275 4.045 4.320 0.001 0.000 0.218 312 A C 2.078 179.597 177.584 -0.108 0.000 1.181 312 A CA 1.832 53.772 52.037 -0.161 0.000 0.627 312 A CB -1.205 17.744 19.000 -0.086 0.000 0.818 312 A HN 0.592 nan 8.150 nan 0.000 0.445 313 L N 0.693 121.884 121.223 -0.052 0.000 2.079 313 L HA -0.138 4.202 4.340 0.001 0.000 0.210 313 L C 2.632 179.481 176.870 -0.035 0.000 1.081 313 L CA 2.824 57.641 54.840 -0.038 0.000 0.752 313 L CB -0.737 41.306 42.059 -0.028 0.000 0.896 313 L HN 0.483 nan 8.230 nan 0.000 0.433 314 S N -1.285 114.405 115.700 -0.017 0.000 2.447 314 S HA -0.174 4.297 4.470 0.001 0.000 0.233 314 S C 1.925 176.512 174.600 -0.021 0.000 1.006 314 S CA 1.083 59.291 58.200 0.013 0.000 0.957 314 S CB -0.454 62.812 63.200 0.109 0.000 0.773 314 S HN 0.623 nan 8.310 nan 0.000 0.507 315 K N 0.410 120.749 120.400 -0.101 0.000 2.314 315 K HA 0.120 4.441 4.320 0.001 0.000 0.198 315 K C 1.984 178.542 176.600 -0.071 0.000 1.045 315 K CA 0.986 57.201 56.287 -0.119 0.000 0.988 315 K CB 0.066 32.425 32.500 -0.235 0.000 0.783 315 K HN 0.619 nan 8.250 nan 0.000 0.484 316 E N 0.786 120.950 120.200 -0.060 0.000 2.166 316 E HA 0.006 4.356 4.350 0.001 0.000 0.192 316 E C 1.375 177.959 176.600 -0.025 0.000 0.967 316 E CA 0.400 56.775 56.400 -0.040 0.000 0.840 316 E CB 0.129 29.806 29.700 -0.039 0.000 0.795 316 E HN 0.162 nan 8.360 nan 0.000 0.470 317 L N 1.845 123.055 121.223 -0.021 0.000 2.675 317 L HA 0.067 4.407 4.340 0.001 0.000 0.239 317 L C 0.425 177.292 176.870 -0.005 0.000 1.151 317 L CA 0.011 54.844 54.840 -0.012 0.000 0.905 317 L CB -0.434 41.620 42.059 -0.008 0.000 1.057 317 L HN 0.016 nan 8.230 nan 0.000 0.435 318 S N -0.164 115.532 115.700 -0.006 0.000 2.677 318 S HA 0.802 5.272 4.470 0.001 0.000 0.283 318 S C -0.759 173.841 174.600 0.001 0.000 1.159 318 S CA -0.714 57.488 58.200 0.003 0.000 1.001 318 S CB 1.885 65.094 63.200 0.015 0.000 1.032 318 S HN 0.108 nan 8.310 nan 0.000 0.487 319 I N 0.000 120.571 120.570 0.002 0.000 2.984 319 I HA 0.000 4.170 4.170 0.001 0.000 0.288 319 I CA 0.000 61.301 61.300 0.002 0.000 1.566 319 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 319 I HN 0.000 nan 8.210 nan 0.000 0.494