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 32c2_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASKSVS TSGYGYMHWN QQKPGQPPRL DATA SEQUENCE LIYLVSNLES GVPARFSGSG SGTDFTLNIH PVEEEDAATY YcQHIREPLT DATA SEQUENCE FGGGTKLEIK RADAAPTVSI FPPSSEQLTS GGASVVcFLN NFYPKDINVK DATA SEQUENCE WKIDGSERQN GVLNSWTDQD SKDSTYSMSS TLTLTKDEYE RHNSYTcEAT DATA SEQUENCE HKTSTSPIVK SFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.039 0.000 2.045 1 D CA 0.000 54.019 54.000 0.032 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 2.957 123.560 120.570 0.056 0.000 2.494 2 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 2 I C 0.195 176.371 176.117 0.098 0.000 1.106 2 I CA -0.398 60.936 61.300 0.058 0.000 1.369 2 I CB 0.190 38.204 38.000 0.022 0.000 1.410 2 I HN 0.041 nan 8.210 nan 0.000 0.523 3 V N 6.521 126.475 119.914 0.067 0.000 3.295 3 V HA 0.502 4.622 4.120 -0.000 0.000 0.308 3 V C 0.336 176.477 176.094 0.077 0.000 1.068 3 V CA -0.555 61.786 62.300 0.068 0.000 1.062 3 V CB 1.500 33.353 31.823 0.050 0.000 1.162 3 V HN 0.730 nan 8.190 nan 0.000 0.456 4 L N 0.764 122.023 121.223 0.061 0.000 3.573 4 L HA 0.201 4.541 4.340 -0.000 0.000 0.335 4 L C 0.779 177.676 176.870 0.044 0.000 1.321 4 L CA 0.253 55.120 54.840 0.045 0.000 1.009 4 L CB 0.685 42.743 42.059 -0.001 0.000 1.417 4 L HN 1.115 nan 8.230 nan 0.000 0.619 5 T N -0.893 113.695 114.554 0.056 0.000 2.588 5 T HA -0.198 4.152 4.350 -0.000 0.000 0.236 5 T C -0.125 174.620 174.700 0.075 0.000 1.027 5 T CA 0.803 62.941 62.100 0.063 0.000 1.167 5 T CB 0.549 69.453 68.868 0.059 0.000 1.014 5 T HN 0.451 nan 8.240 nan 0.000 0.476 6 Q N 2.533 122.382 119.800 0.082 0.000 2.301 6 Q HA 0.634 4.974 4.340 -0.000 0.000 0.267 6 Q C -1.215 174.847 176.000 0.103 0.000 1.035 6 Q CA -0.903 54.963 55.803 0.105 0.000 0.856 6 Q CB 1.609 30.413 28.738 0.109 0.000 1.337 6 Q HN 0.845 nan 8.270 nan 0.000 0.450 7 S N 2.620 118.390 115.700 0.118 0.000 2.547 7 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 7 S C -2.707 171.953 174.600 0.099 0.000 1.150 7 S CA -0.845 57.411 58.200 0.094 0.000 0.850 7 S CB 1.890 65.135 63.200 0.075 0.000 1.118 7 S HN 0.647 nan 8.310 nan 0.000 0.461 8 P HA 0.396 nan 4.420 nan 0.000 0.286 8 P C 0.222 177.560 177.300 0.063 0.000 1.293 8 P CA -0.324 62.812 63.100 0.061 0.000 0.770 8 P CB 0.612 32.341 31.700 0.048 0.000 1.206 9 A N -0.139 122.708 122.820 0.045 0.000 1.901 9 A HA 0.144 4.464 4.320 -0.000 0.000 0.210 9 A C 1.390 178.989 177.584 0.025 0.000 1.208 9 A CA 1.144 53.202 52.037 0.035 0.000 0.644 9 A CB -0.803 18.212 19.000 0.024 0.000 0.863 9 A HN 0.568 nan 8.150 nan 0.000 0.454 10 S N -2.059 113.655 115.700 0.023 0.000 2.753 10 S HA 0.788 5.258 4.470 -0.000 0.000 0.302 10 S C -1.283 173.339 174.600 0.036 0.000 1.104 10 S CA -0.319 57.892 58.200 0.019 0.000 0.968 10 S CB 1.449 64.652 63.200 0.004 0.000 1.278 10 S HN 0.652 nan 8.310 nan 0.000 0.549 11 L N 0.666 121.912 121.223 0.039 0.000 3.992 11 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 11 L C -1.603 175.302 176.870 0.059 0.000 1.014 11 L CA -0.105 54.765 54.840 0.050 0.000 1.217 11 L CB 0.350 42.448 42.059 0.065 0.000 1.997 11 L HN 0.774 nan 8.230 nan 0.000 0.604 12 A N 4.553 127.406 122.820 0.056 0.000 2.271 12 A HA 0.914 5.234 4.320 -0.000 0.000 0.317 12 A C -0.551 177.071 177.584 0.063 0.000 1.245 12 A CA 0.155 52.236 52.037 0.073 0.000 0.857 12 A CB 1.081 20.128 19.000 0.079 0.000 1.175 12 A HN 1.513 nan 8.150 nan 0.000 0.512 13 V N -0.408 119.545 119.914 0.064 0.000 3.165 13 V HA 0.937 5.057 4.120 -0.000 0.000 0.309 13 V C -0.177 175.939 176.094 0.037 0.000 1.267 13 V CA -0.460 61.866 62.300 0.043 0.000 1.067 13 V CB 1.300 33.142 31.823 0.032 0.000 1.082 13 V HN 0.983 nan 8.190 nan 0.000 0.451 14 S N 0.063 115.775 115.700 0.019 0.000 2.600 14 S HA 0.664 5.134 4.470 -0.000 0.000 0.300 14 S C -0.652 173.947 174.600 -0.001 0.000 1.087 14 S CA -0.639 57.564 58.200 0.006 0.000 0.965 14 S CB 1.376 64.576 63.200 -0.000 0.000 1.089 14 S HN 1.724 nan 8.310 nan 0.000 0.496 15 L N 3.766 124.983 121.223 -0.009 0.000 2.848 15 L HA 0.327 4.667 4.340 -0.000 0.000 0.286 15 L C 0.554 177.416 176.870 -0.013 0.000 1.150 15 L CA 2.057 56.889 54.840 -0.012 0.000 0.958 15 L CB -1.397 40.652 42.059 -0.017 0.000 1.322 15 L HN 1.017 nan 8.230 nan 0.000 0.469 16 G N 3.672 112.462 108.800 -0.016 0.000 3.439 16 G HA2 0.079 4.039 3.960 -0.000 0.000 0.684 16 G HA3 0.079 4.039 3.960 -0.000 0.000 0.684 16 G C -0.767 174.124 174.900 -0.015 0.000 1.005 16 G CA -0.014 45.076 45.100 -0.017 0.000 0.837 16 G HN 1.132 nan 8.290 nan 0.000 0.470 17 Q N -0.724 119.061 119.800 -0.024 0.000 2.776 17 Q HA 0.332 4.672 4.340 -0.000 0.000 0.248 17 Q C -0.089 175.868 176.000 -0.072 0.000 0.990 17 Q CA -0.819 54.965 55.803 -0.032 0.000 0.953 17 Q CB 0.922 29.649 28.738 -0.019 0.000 1.801 17 Q HN 0.924 nan 8.270 nan 0.000 0.448 18 R N 1.814 122.260 120.500 -0.090 0.000 2.488 18 R HA 0.463 4.803 4.340 -0.000 0.000 0.306 18 R C -0.919 175.289 176.300 -0.154 0.000 1.271 18 R CA 0.554 56.548 56.100 -0.177 0.000 1.022 18 R CB -0.159 30.048 30.300 -0.154 0.000 1.054 18 R HN 0.493 nan 8.270 nan 0.000 0.500 19 A N 4.080 126.799 122.820 -0.168 0.000 2.527 19 A HA 0.231 4.551 4.320 -0.000 0.000 0.313 19 A C -0.467 177.015 177.584 -0.170 0.000 1.410 19 A CA -0.160 51.806 52.037 -0.117 0.000 1.060 19 A CB 0.783 19.738 19.000 -0.076 0.000 1.137 19 A HN 0.605 nan 8.150 nan 0.000 0.542 20 T N 3.938 118.409 114.554 -0.138 0.000 2.847 20 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 20 T C -0.160 174.492 174.700 -0.079 0.000 0.998 20 T CA -0.157 61.854 62.100 -0.149 0.000 0.967 20 T CB 0.135 68.912 68.868 -0.150 0.000 0.954 20 T HN 0.534 nan 8.240 nan 0.000 0.441 21 I N 1.554 122.075 120.570 -0.082 0.000 3.023 21 I HA 0.845 5.015 4.170 -0.000 0.000 0.312 21 I C 0.054 176.236 176.117 0.108 0.000 1.056 21 I CA -1.214 60.106 61.300 0.035 0.000 1.033 21 I CB 2.249 40.319 38.000 0.116 0.000 1.233 21 I HN 0.555 nan 8.210 nan 0.000 0.462 22 S N 1.025 116.854 115.700 0.216 0.000 2.548 22 S HA 0.664 5.134 4.470 -0.000 0.000 0.286 22 S C -1.180 173.627 174.600 0.345 0.000 1.098 22 S CA -0.675 57.709 58.200 0.306 0.000 0.930 22 S CB 1.695 65.009 63.200 0.189 0.000 1.070 22 S HN 0.727 nan 8.310 nan 0.000 0.480 23 c N 2.401 121.242 118.600 0.402 0.000 2.346 23 c HA 0.628 5.198 4.570 -0.000 0.000 0.326 23 c C -0.164 174.076 174.090 0.249 0.000 1.224 23 c CA -0.530 55.932 56.329 0.223 0.000 1.408 23 c CB 0.227 42.735 42.510 -0.003 0.000 2.089 23 c HN 0.886 nan 8.230 nan 0.000 0.456 24 R N 2.971 123.575 120.500 0.173 0.000 2.360 24 R HA 0.612 4.952 4.340 -0.000 0.000 0.318 24 R C 0.297 176.670 176.300 0.121 0.000 0.950 24 R CA -0.169 56.029 56.100 0.165 0.000 0.837 24 R CB 1.728 32.102 30.300 0.123 0.000 1.165 24 R HN 0.804 nan 8.270 nan 0.000 0.458 25 A N 1.796 124.697 122.820 0.134 0.000 2.662 25 A HA 0.206 4.526 4.320 -0.000 0.000 0.234 25 A C 0.670 178.290 177.584 0.059 0.000 1.851 25 A CA 0.253 52.343 52.037 0.088 0.000 0.877 25 A CB 0.097 19.147 19.000 0.083 0.000 1.697 25 A HN 0.708 nan 8.150 nan 0.000 0.700 26 S N -2.179 113.541 115.700 0.034 0.000 3.041 26 S HA 0.513 4.983 4.470 -0.000 0.000 0.250 26 S C -0.277 174.323 174.600 -0.000 0.000 0.898 26 S CA -0.424 57.788 58.200 0.020 0.000 1.100 26 S CB 0.184 63.395 63.200 0.019 0.000 1.149 26 S HN 0.677 nan 8.310 nan 0.000 0.540 27 K N 0.122 120.521 120.400 -0.001 0.000 3.727 27 K HA 0.350 4.670 4.320 -0.000 0.000 0.423 27 K C -1.337 175.262 176.600 -0.002 0.000 1.036 27 K CA -0.227 56.048 56.287 -0.020 0.000 0.806 27 K CB 0.865 33.329 32.500 -0.060 0.000 1.515 27 K HN 0.194 nan 8.250 nan 0.000 0.545 28 S N -0.141 115.550 115.700 -0.016 0.000 2.654 28 S HA 0.644 5.114 4.470 -0.000 0.000 0.283 28 S C 0.392 174.989 174.600 -0.005 0.000 1.180 28 S CA 0.294 58.504 58.200 0.016 0.000 1.021 28 S CB 0.819 64.017 63.200 -0.003 0.000 1.018 28 S HN 0.620 nan 8.310 nan 0.000 0.532 29 V N 0.683 120.649 119.914 0.086 0.000 3.523 29 V HA 0.339 4.459 4.120 -0.000 0.000 0.273 29 V C 1.052 177.206 176.094 0.101 0.000 1.675 29 V CA 0.650 62.970 62.300 0.033 0.000 1.079 29 V CB -0.160 31.655 31.823 -0.014 0.000 0.901 29 V HN 0.662 nan 8.190 nan 0.000 0.406 30 S N 2.070 117.909 115.700 0.231 0.000 2.412 30 S HA 0.141 4.611 4.470 -0.000 0.000 0.223 30 S C 1.239 175.738 174.600 -0.169 0.000 1.048 30 S CA 1.382 59.722 58.200 0.232 0.000 0.954 30 S CB -0.009 63.458 63.200 0.445 0.000 0.840 30 S HN 1.057 nan 8.310 nan 0.000 0.503 31 T N -0.261 114.250 114.554 -0.071 0.000 2.963 31 T HA 0.740 5.090 4.350 -0.000 0.000 0.343 31 T C -0.413 174.229 174.700 -0.097 0.000 1.146 31 T CA -0.546 61.492 62.100 -0.104 0.000 1.016 31 T CB 1.182 70.044 68.868 -0.010 0.000 1.046 31 T HN 0.020 nan 8.240 nan 0.000 0.496 32 S N 1.365 116.981 115.700 -0.141 0.000 2.833 32 S HA 0.536 5.006 4.470 -0.000 0.000 0.214 32 S C 0.886 175.441 174.600 -0.076 0.000 0.767 32 S CA -0.207 57.941 58.200 -0.086 0.000 1.230 32 S CB -0.005 63.151 63.200 -0.073 0.000 1.344 32 S HN 1.400 nan 8.310 nan 0.000 0.541 33 G N 1.434 110.176 108.800 -0.096 0.000 1.781 33 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.082 33 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.082 33 G C -0.172 174.724 174.900 -0.007 0.000 0.919 33 G CA 0.147 45.231 45.100 -0.027 0.000 1.202 33 G HN 0.199 nan 8.290 nan 0.000 0.393 34 Y N 2.372 122.621 120.300 -0.084 0.000 2.535 34 Y HA 0.498 5.047 4.550 -0.000 0.000 0.264 34 Y C 1.869 177.741 175.900 -0.046 0.000 1.087 34 Y CA 0.732 58.838 58.100 0.011 0.000 1.285 34 Y CB 0.260 38.748 38.460 0.046 0.000 1.200 34 Y HN 0.683 nan 8.280 nan 0.000 0.514 35 G N 0.205 109.041 108.800 0.061 0.000 2.313 35 G HA2 0.231 4.191 3.960 -0.000 0.000 0.250 35 G HA3 0.231 4.191 3.960 -0.000 0.000 0.250 35 G C -0.887 173.894 174.900 -0.198 0.000 1.281 35 G CA 0.189 45.292 45.100 0.005 0.000 0.917 35 G HN 0.341 nan 8.290 nan 0.000 0.501 36 Y N 1.410 121.800 120.300 0.149 0.000 2.548 36 Y HA 0.685 5.234 4.550 -0.000 0.000 0.098 36 Y C 0.567 176.495 175.900 0.048 0.000 0.926 36 Y CA -0.405 57.792 58.100 0.161 0.000 1.821 36 Y CB 0.576 39.158 38.460 0.203 0.000 1.139 36 Y HN 0.556 nan 8.280 nan 0.000 0.219 37 M N -1.523 118.228 119.600 0.253 0.000 3.824 37 M HA 0.420 4.899 4.480 -0.000 0.000 0.386 37 M C -2.288 174.101 176.300 0.147 0.000 1.714 37 M CA -0.291 55.000 55.300 -0.015 0.000 0.886 37 M CB 1.986 34.377 32.600 -0.350 0.000 2.493 37 M HN 0.526 nan 8.290 nan 0.000 0.492 38 H N -1.395 117.595 119.070 -0.134 0.000 2.947 38 H HA 0.469 5.025 4.556 -0.000 0.000 0.273 38 H C -2.650 172.568 175.328 -0.183 0.000 1.283 38 H CA -0.978 55.086 56.048 0.027 0.000 1.490 38 H CB 0.446 30.235 29.762 0.046 0.000 1.935 38 H HN 0.563 nan 8.280 nan 0.000 0.501 39 W N 4.357 125.403 121.300 -0.424 0.000 2.554 39 W HA 0.444 5.104 4.660 -0.000 0.000 0.324 39 W C -0.750 175.436 176.519 -0.553 0.000 1.018 39 W CA -0.506 56.586 57.345 -0.421 0.000 1.243 39 W CB 1.085 30.458 29.460 -0.146 0.000 1.345 39 W HN 0.682 nan 8.180 nan 0.000 0.441 40 N N 2.060 120.573 118.700 -0.312 0.000 2.563 40 N HA 0.792 5.532 4.740 -0.000 0.000 0.288 40 N C -0.689 174.937 175.510 0.192 0.000 1.246 40 N CA -1.108 51.950 53.050 0.014 0.000 0.946 40 N CB 0.919 39.481 38.487 0.125 0.000 1.213 40 N HN 0.472 nan 8.380 nan 0.000 0.578 41 Q N -2.010 117.888 119.800 0.163 0.000 2.565 41 Q HA 0.531 4.871 4.340 -0.000 0.000 0.294 41 Q C -1.930 174.083 176.000 0.022 0.000 1.005 41 Q CA -1.092 54.757 55.803 0.078 0.000 0.771 41 Q CB 1.906 30.708 28.738 0.106 0.000 1.486 41 Q HN 0.691 nan 8.270 nan 0.000 0.422 42 Q N -0.013 119.737 119.800 -0.085 0.000 2.364 42 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 42 Q C -1.413 174.534 176.000 -0.087 0.000 0.956 42 Q CA -1.188 54.590 55.803 -0.042 0.000 0.924 42 Q CB 1.454 30.205 28.738 0.022 0.000 1.413 42 Q HN 0.390 nan 8.270 nan 0.000 0.418 43 K N 3.429 123.797 120.400 -0.053 0.000 2.322 43 K HA 0.235 4.555 4.320 -0.000 0.000 0.283 43 K C -2.241 174.333 176.600 -0.043 0.000 1.042 43 K CA -1.981 54.273 56.287 -0.054 0.000 0.958 43 K CB 0.423 32.906 32.500 -0.028 0.000 0.984 43 K HN 0.546 nan 8.250 nan 0.000 0.473 44 P HA -0.068 nan 4.420 nan 0.000 0.243 44 P C 0.353 177.641 177.300 -0.020 0.000 1.134 44 P CA 0.665 63.746 63.100 -0.033 0.000 1.109 44 P CB -0.237 31.442 31.700 -0.034 0.000 1.140 45 G N 2.103 110.896 108.800 -0.013 0.000 2.507 45 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.205 45 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.205 45 G C -0.396 174.502 174.900 -0.004 0.000 0.996 45 G CA -0.556 44.540 45.100 -0.008 0.000 0.776 45 G HN 0.525 nan 8.290 nan 0.000 0.532 46 Q N 0.186 119.985 119.800 -0.002 0.000 2.426 46 Q HA 0.508 4.848 4.340 -0.000 0.000 0.278 46 Q C -2.834 173.172 176.000 0.011 0.000 1.007 46 Q CA -1.585 54.220 55.803 0.004 0.000 0.850 46 Q CB 3.029 31.771 28.738 0.006 0.000 1.427 46 Q HN 0.157 nan 8.270 nan 0.000 0.391 47 P HA 0.129 nan 4.420 nan 0.000 0.269 47 P C -2.433 174.893 177.300 0.042 0.000 1.215 47 P CA -0.991 62.121 63.100 0.020 0.000 0.780 47 P CB -0.120 31.587 31.700 0.013 0.000 0.898 48 P HA 0.070 nan 4.420 nan 0.000 0.272 48 P C -0.026 177.338 177.300 0.106 0.000 1.225 48 P CA 0.531 63.692 63.100 0.103 0.000 0.800 48 P CB 0.368 32.156 31.700 0.146 0.000 0.894 49 R N 0.033 120.612 120.500 0.131 0.000 2.836 49 R HA 0.532 4.872 4.340 -0.000 0.000 0.269 49 R C -0.873 175.552 176.300 0.209 0.000 1.010 49 R CA -1.158 55.021 56.100 0.131 0.000 0.930 49 R CB 1.025 31.378 30.300 0.088 0.000 1.218 49 R HN 0.288 nan 8.270 nan 0.000 0.473 50 L N 2.437 123.774 121.223 0.189 0.000 2.395 50 L HA 0.293 4.633 4.340 -0.000 0.000 0.269 50 L C 0.545 177.543 176.870 0.214 0.000 1.133 50 L CA 0.530 55.522 54.840 0.253 0.000 0.812 50 L CB 1.180 43.309 42.059 0.117 0.000 1.125 50 L HN 0.730 nan 8.230 nan 0.000 0.452 51 L N 2.701 124.103 121.223 0.298 0.000 2.658 51 L HA 0.310 4.649 4.340 -0.000 0.000 0.222 51 L C -0.024 176.889 176.870 0.072 0.000 1.033 51 L CA 0.086 54.980 54.840 0.090 0.000 0.949 51 L CB 0.590 42.627 42.059 -0.037 0.000 1.698 51 L HN 0.348 nan 8.230 nan 0.000 0.498 52 I N -0.740 119.993 120.570 0.272 0.000 3.206 52 I HA 0.513 4.682 4.170 -0.000 0.000 0.313 52 I C -1.272 175.012 176.117 0.279 0.000 1.103 52 I CA -0.783 60.611 61.300 0.156 0.000 0.985 52 I CB 2.097 40.273 38.000 0.293 0.000 1.240 52 I HN 0.081 nan 8.210 nan 0.000 0.464 53 Y N -0.331 120.095 120.300 0.210 0.000 2.661 53 Y HA 0.463 5.012 4.550 -0.000 0.000 0.339 53 Y C -0.213 175.725 175.900 0.064 0.000 1.186 53 Y CA -1.770 56.397 58.100 0.112 0.000 1.137 53 Y CB 0.317 38.766 38.460 -0.019 0.000 1.354 53 Y HN 0.420 nan 8.280 nan 0.000 0.469 54 L N 1.335 122.750 121.223 0.321 0.000 4.429 54 L HA -0.383 3.957 4.340 -0.000 0.000 0.422 54 L C 0.878 177.718 176.870 -0.050 0.000 1.149 54 L CA 0.782 55.581 54.840 -0.067 0.000 0.972 54 L CB -1.820 40.127 42.059 -0.187 0.000 2.059 54 L HN 1.074 nan 8.230 nan 0.000 0.870 55 V N -3.933 116.134 119.914 0.254 0.000 0.428 55 V HA -0.362 3.758 4.120 -0.000 0.000 0.092 55 V C 0.823 177.083 176.094 0.277 0.000 2.604 55 V CA 2.080 64.610 62.300 0.383 0.000 3.744 55 V CB -0.953 31.186 31.823 0.526 0.000 1.012 55 V HN 0.538 nan 8.190 nan 0.000 1.064 56 S N 0.767 116.539 115.700 0.120 0.000 2.539 56 S HA 0.438 4.908 4.470 -0.000 0.000 0.185 56 S C -0.502 174.078 174.600 -0.033 0.000 1.181 56 S CA -0.228 58.001 58.200 0.047 0.000 1.216 56 S CB 0.572 63.803 63.200 0.052 0.000 1.476 56 S HN 0.674 nan 8.310 nan 0.000 0.395 57 N N 1.786 120.419 118.700 -0.113 0.000 2.790 57 N HA 0.395 5.135 4.740 -0.000 0.000 0.256 57 N C -0.492 174.697 175.510 -0.534 0.000 1.409 57 N CA -0.462 52.450 53.050 -0.230 0.000 0.799 57 N CB 0.584 39.029 38.487 -0.071 0.000 1.170 57 N HN 0.325 nan 8.380 nan 0.000 0.507 58 L N 0.038 121.091 121.223 -0.283 0.000 2.586 58 L HA -0.130 4.210 4.340 -0.000 0.000 0.307 58 L C 1.211 177.885 176.870 -0.327 0.000 1.274 58 L CA 0.677 55.375 54.840 -0.236 0.000 0.857 58 L CB 0.272 42.282 42.059 -0.080 0.000 1.099 58 L HN 0.425 nan 8.230 nan 0.000 0.525 59 E N 0.483 120.561 120.200 -0.202 0.000 2.292 59 E HA 0.125 4.475 4.350 -0.000 0.000 0.258 59 E C 0.825 177.442 176.600 0.028 0.000 1.115 59 E CA 0.244 56.608 56.400 -0.060 0.000 0.929 59 E CB 1.273 30.994 29.700 0.035 0.000 1.161 59 E HN 0.492 nan 8.360 nan 0.000 0.453 60 S N 0.221 115.969 115.700 0.079 0.000 2.555 60 S HA 0.014 4.484 4.470 -0.000 0.000 0.230 60 S C 1.577 176.214 174.600 0.062 0.000 0.978 60 S CA 0.413 58.654 58.200 0.067 0.000 0.934 60 S CB -0.597 62.647 63.200 0.073 0.000 0.766 60 S HN 0.550 nan 8.310 nan 0.000 0.533 61 G N 2.157 110.999 108.800 0.070 0.000 2.942 61 G HA2 0.031 3.991 3.960 -0.000 0.000 0.199 61 G HA3 0.031 3.991 3.960 -0.000 0.000 0.199 61 G C 0.471 175.423 174.900 0.087 0.000 1.440 61 G CA 1.617 46.763 45.100 0.078 0.000 0.815 61 G HN 1.333 nan 8.290 nan 0.000 0.675 62 V N -1.856 118.133 119.914 0.124 0.000 2.811 62 V HA 0.389 4.509 4.120 -0.000 0.000 0.266 62 V C -2.046 174.156 176.094 0.180 0.000 0.872 62 V CA -1.443 60.938 62.300 0.134 0.000 0.992 62 V CB 0.698 32.610 31.823 0.147 0.000 1.016 62 V HN 0.452 nan 8.190 nan 0.000 0.496 63 P HA 0.426 nan 4.420 nan 0.000 0.330 63 P C 1.079 178.399 177.300 0.033 0.000 1.377 63 P CA 1.576 64.737 63.100 0.102 0.000 0.793 63 P CB 0.759 32.482 31.700 0.038 0.000 1.813 64 A N -1.589 121.227 122.820 -0.006 0.000 1.693 64 A HA -0.320 4.000 4.320 -0.000 0.000 0.227 64 A C 2.060 179.585 177.584 -0.099 0.000 0.457 64 A CA 2.260 54.261 52.037 -0.059 0.000 1.106 64 A CB -2.482 16.480 19.000 -0.063 0.000 1.453 64 A HN 0.580 nan 8.150 nan 0.000 0.714 65 R N -1.265 119.144 120.500 -0.152 0.000 2.051 65 R HA 0.182 4.522 4.340 -0.000 0.000 0.225 65 R C 0.474 176.614 176.300 -0.266 0.000 1.155 65 R CA 1.223 57.152 56.100 -0.285 0.000 0.945 65 R CB -0.412 29.561 30.300 -0.547 0.000 0.840 65 R HN 0.549 nan 8.270 nan 0.000 0.432 66 F N 1.316 121.250 119.950 -0.026 0.000 2.429 66 F HA 0.206 4.733 4.527 -0.000 0.000 0.348 66 F C 0.418 176.164 175.800 -0.091 0.000 1.109 66 F CA 0.005 57.950 58.000 -0.092 0.000 1.232 66 F CB 1.096 40.030 39.000 -0.109 0.000 1.157 66 F HN -0.120 nan 8.300 nan 0.000 0.564 67 S N 0.293 116.016 115.700 0.039 0.000 2.543 67 S HA 0.642 5.112 4.470 -0.000 0.000 0.271 67 S C -0.285 174.232 174.600 -0.138 0.000 1.148 67 S CA -0.972 57.212 58.200 -0.026 0.000 0.914 67 S CB 1.827 65.037 63.200 0.017 0.000 1.096 67 S HN 0.949 nan 8.310 nan 0.000 0.471 68 G N 0.802 109.533 108.800 -0.115 0.000 2.367 68 G HA2 0.675 4.635 3.960 -0.000 0.000 0.314 68 G HA3 0.675 4.635 3.960 -0.000 0.000 0.314 68 G C -0.457 174.430 174.900 -0.021 0.000 1.130 68 G CA -0.365 44.658 45.100 -0.128 0.000 0.864 68 G HN 0.674 nan 8.290 nan 0.000 0.486 69 S N -0.031 115.685 115.700 0.027 0.000 2.752 69 S HA 0.824 5.294 4.470 -0.000 0.000 0.284 69 S C 0.089 174.761 174.600 0.120 0.000 1.189 69 S CA 0.885 59.122 58.200 0.061 0.000 0.835 69 S CB 0.944 64.145 63.200 0.001 0.000 1.192 69 S HN 2.608 nan 8.310 nan 0.000 0.506 70 G N 0.750 109.559 108.800 0.015 0.000 2.825 70 G HA2 0.181 4.141 3.960 -0.000 0.000 0.684 70 G HA3 0.181 4.141 3.960 -0.000 0.000 0.684 70 G C -0.365 174.344 174.900 -0.319 0.000 1.528 70 G CA -0.012 45.015 45.100 -0.121 0.000 0.963 70 G HN 1.394 nan 8.290 nan 0.000 0.577 71 S N -0.773 114.585 115.700 -0.571 0.000 2.611 71 S HA 0.872 5.342 4.470 -0.000 0.000 0.268 71 S C 1.127 175.395 174.600 -0.552 0.000 1.156 71 S CA 1.090 58.896 58.200 -0.656 0.000 0.817 71 S CB 1.235 64.381 63.200 -0.090 0.000 1.122 71 S HN 2.831 nan 8.310 nan 0.000 0.466 72 G N 0.963 109.603 108.800 -0.267 0.000 4.655 72 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.220 72 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.220 72 G C 0.794 175.682 174.900 -0.019 0.000 1.403 72 G CA 1.466 46.518 45.100 -0.081 0.000 0.931 72 G HN 0.910 nan 8.290 nan 0.000 0.654 73 T N 0.223 114.689 114.554 -0.145 0.000 3.321 73 T HA 0.298 4.648 4.350 -0.000 0.000 0.251 73 T C -0.146 174.622 174.700 0.112 0.000 0.999 73 T CA 0.659 62.787 62.100 0.046 0.000 1.186 73 T CB 0.409 69.285 68.868 0.014 0.000 1.163 73 T HN 0.449 nan 8.240 nan 0.000 0.399 74 D N 1.430 121.776 120.400 -0.089 0.000 2.233 74 D HA 0.571 5.211 4.640 -0.000 0.000 0.240 74 D C -1.104 175.132 176.300 -0.107 0.000 1.074 74 D CA -0.184 53.852 54.000 0.060 0.000 0.838 74 D CB 1.270 42.099 40.800 0.048 0.000 1.124 74 D HN 0.130 nan 8.370 nan 0.000 0.475 75 F N -0.031 120.035 119.950 0.193 0.000 2.639 75 F HA 0.591 5.118 4.527 -0.000 0.000 0.339 75 F C 0.710 176.666 175.800 0.260 0.000 1.071 75 F CA -0.869 57.288 58.000 0.261 0.000 0.994 75 F CB 1.726 40.984 39.000 0.431 0.000 1.341 75 F HN 0.094 nan 8.300 nan 0.000 0.498 76 T N -0.166 114.577 114.554 0.314 0.000 3.172 76 T HA 0.555 4.905 4.350 -0.000 0.000 0.320 76 T C -1.454 173.014 174.700 -0.386 0.000 1.085 76 T CA -0.633 61.468 62.100 0.001 0.000 1.052 76 T CB 1.098 69.963 68.868 -0.005 0.000 1.107 76 T HN 0.691 nan 8.240 nan 0.000 0.458 77 L N 3.503 124.220 121.223 -0.843 0.000 2.326 77 L HA 0.701 5.040 4.340 -0.000 0.000 0.278 77 L C -0.703 175.885 176.870 -0.469 0.000 1.092 77 L CA -0.191 54.066 54.840 -0.972 0.000 0.810 77 L CB 0.725 41.957 42.059 -1.378 0.000 1.153 77 L HN 0.898 nan 8.230 nan 0.000 0.439 78 N N 5.084 123.585 118.700 -0.332 0.000 2.454 78 N HA 0.355 5.095 4.740 -0.000 0.000 0.291 78 N C -1.494 173.892 175.510 -0.206 0.000 1.079 78 N CA -0.584 52.306 53.050 -0.266 0.000 0.893 78 N CB 2.192 40.533 38.487 -0.242 0.000 1.512 78 N HN 0.558 nan 8.380 nan 0.000 0.497 79 I N 1.078 121.492 120.570 -0.260 0.000 2.466 79 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 79 I C -0.110 175.832 176.117 -0.291 0.000 1.026 79 I CA -0.344 60.815 61.300 -0.234 0.000 1.078 79 I CB 1.346 39.188 38.000 -0.264 0.000 1.249 79 I HN 0.537 nan 8.210 nan 0.000 0.429 80 H N 5.799 124.758 119.070 -0.184 0.000 2.300 80 H HA 0.301 4.857 4.556 -0.000 0.000 0.312 80 H C -1.877 173.380 175.328 -0.119 0.000 1.057 80 H CA 1.010 56.980 56.048 -0.129 0.000 1.380 80 H CB -1.226 28.470 29.762 -0.112 0.000 1.424 80 H HN 0.442 nan 8.280 nan 0.000 0.534 81 P HA 0.086 nan 4.420 nan 0.000 0.245 81 P C -0.749 176.504 177.300 -0.079 0.000 1.740 81 P CA -0.064 63.010 63.100 -0.043 0.000 1.125 81 P CB 0.731 32.401 31.700 -0.051 0.000 1.747 82 V N 3.405 123.284 119.914 -0.059 0.000 2.589 82 V HA -0.164 3.956 4.120 -0.000 0.000 0.232 82 V C 1.307 177.392 176.094 -0.016 0.000 1.131 82 V CA 0.631 62.910 62.300 -0.035 0.000 1.300 82 V CB -1.597 30.225 31.823 -0.001 0.000 1.254 82 V HN 0.565 nan 8.190 nan 0.000 0.485 83 E N 4.041 124.221 120.200 -0.034 0.000 2.492 83 E HA -0.099 4.251 4.350 -0.000 0.000 0.266 83 E C 1.373 177.990 176.600 0.027 0.000 1.047 83 E CA 0.094 56.490 56.400 -0.007 0.000 0.968 83 E CB 0.663 30.361 29.700 -0.004 0.000 0.960 83 E HN 0.736 nan 8.360 nan 0.000 0.452 84 E N 3.842 124.052 120.200 0.017 0.000 2.023 84 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 84 E C 1.375 177.994 176.600 0.031 0.000 1.003 84 E CA 1.629 58.038 56.400 0.016 0.000 0.809 84 E CB -0.435 29.264 29.700 -0.001 0.000 0.755 84 E HN 0.548 nan 8.360 nan 0.000 0.449 85 E N 1.164 121.388 120.200 0.039 0.000 2.333 85 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 85 E C 1.458 178.109 176.600 0.084 0.000 1.007 85 E CA 0.959 57.387 56.400 0.047 0.000 0.845 85 E CB -0.275 29.454 29.700 0.048 0.000 0.766 85 E HN 0.280 nan 8.360 nan 0.000 0.507 86 D N 0.778 121.260 120.400 0.137 0.000 2.322 86 D HA -0.149 4.491 4.640 -0.000 0.000 0.210 86 D C 0.303 176.709 176.300 0.177 0.000 0.983 86 D CA 1.022 55.170 54.000 0.246 0.000 0.902 86 D CB -0.489 40.488 40.800 0.295 0.000 0.905 86 D HN 0.202 nan 8.370 nan 0.000 0.483 87 A N 0.165 123.034 122.820 0.081 0.000 2.580 87 A HA 0.390 4.710 4.320 -0.000 0.000 0.244 87 A C 0.654 178.192 177.584 -0.077 0.000 1.045 87 A CA 0.909 52.953 52.037 0.011 0.000 0.761 87 A CB -0.035 18.959 19.000 -0.009 0.000 0.962 87 A HN 0.328 nan 8.150 nan 0.000 0.512 88 A N 1.743 124.442 122.820 -0.202 0.000 2.429 88 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 88 A C -0.272 177.005 177.584 -0.512 0.000 1.032 88 A CA 0.212 52.046 52.037 -0.338 0.000 0.572 88 A CB -0.005 18.762 19.000 -0.389 0.000 1.487 88 A HN 1.331 nan 8.150 nan 0.000 0.632 89 T N 0.285 114.501 114.554 -0.563 0.000 2.807 89 T HA 0.665 5.015 4.350 -0.000 0.000 0.279 89 T C -1.813 172.472 174.700 -0.692 0.000 0.993 89 T CA 0.065 61.827 62.100 -0.563 0.000 0.970 89 T CB 0.187 68.784 68.868 -0.452 0.000 0.950 89 T HN 0.399 nan 8.240 nan 0.000 0.441 90 Y N 3.135 123.303 120.300 -0.220 0.000 2.360 90 Y HA 0.616 5.165 4.550 -0.000 0.000 0.337 90 Y C -0.462 175.358 175.900 -0.134 0.000 1.039 90 Y CA -0.912 57.130 58.100 -0.097 0.000 1.109 90 Y CB 1.004 39.503 38.460 0.065 0.000 1.201 90 Y HN 0.552 nan 8.280 nan 0.000 0.458 91 Y N 1.081 121.500 120.300 0.199 0.000 2.570 91 Y HA 0.644 5.194 4.550 -0.000 0.000 0.345 91 Y C -0.197 175.583 175.900 -0.200 0.000 1.014 91 Y CA -1.754 56.371 58.100 0.042 0.000 1.063 91 Y CB 1.882 40.385 38.460 0.071 0.000 1.272 91 Y HN 0.752 nan 8.280 nan 0.000 0.477 92 c N 1.259 119.740 118.600 -0.199 0.000 2.626 92 c HA 0.931 5.501 4.570 -0.000 0.000 0.310 92 c C -1.316 172.435 174.090 -0.565 0.000 1.191 92 c CA -0.636 55.225 56.329 -0.780 0.000 1.517 92 c CB 0.773 42.511 42.510 -1.287 0.000 2.102 92 c HN 0.946 nan 8.230 nan 0.000 0.479 93 Q N 1.631 121.024 119.800 -0.680 0.000 2.379 93 Q HA 0.788 5.128 4.340 -0.000 0.000 0.278 93 Q C -0.764 174.912 176.000 -0.540 0.000 1.068 93 Q CA -0.445 54.877 55.803 -0.802 0.000 0.816 93 Q CB 1.650 29.594 28.738 -1.323 0.000 1.387 93 Q HN 1.004 nan 8.270 nan 0.000 0.413 94 H N 0.972 119.773 119.070 -0.448 0.000 3.065 94 H HA 0.758 5.313 4.556 -0.000 0.000 0.279 94 H C -0.200 174.996 175.328 -0.220 0.000 1.594 94 H CA -1.263 54.609 56.048 -0.294 0.000 1.547 94 H CB 1.284 30.910 29.762 -0.227 0.000 1.771 94 H HN 0.723 nan 8.280 nan 0.000 0.871 95 I N -1.172 119.659 120.570 0.436 0.000 2.678 95 I HA 0.383 4.553 4.170 -0.000 0.000 0.269 95 I C -0.772 175.447 176.117 0.170 0.000 1.323 95 I CA -0.546 60.909 61.300 0.258 0.000 0.982 95 I CB 0.900 38.930 38.000 0.050 0.000 1.321 95 I HN 0.666 nan 8.210 nan 0.000 0.519 96 R N 2.328 122.942 120.500 0.190 0.000 2.549 96 R HA 0.227 4.567 4.340 -0.000 0.000 0.399 96 R C -0.161 176.175 176.300 0.060 0.000 0.964 96 R CA -0.372 55.720 56.100 -0.013 0.000 1.173 96 R CB 1.240 31.403 30.300 -0.227 0.000 1.535 96 R HN 0.830 nan 8.270 nan 0.000 0.551 97 E N 2.830 123.115 120.200 0.143 0.000 6.280 97 E HA -0.136 4.214 4.350 -0.000 0.000 0.434 97 E C -2.327 174.321 176.600 0.080 0.000 0.319 97 E CA -0.047 56.405 56.400 0.086 0.000 0.884 97 E CB 0.373 30.090 29.700 0.029 0.000 0.814 97 E HN 0.033 nan 8.360 nan 0.000 0.363 98 P HA 0.098 nan 4.420 nan 0.000 0.276 98 P C 0.049 177.353 177.300 0.007 0.000 1.264 98 P CA -0.100 63.021 63.100 0.036 0.000 0.769 98 P CB 0.236 31.951 31.700 0.024 0.000 0.840 99 L N 3.609 124.786 121.223 -0.077 0.000 2.780 99 L HA 0.032 4.372 4.340 -0.000 0.000 0.275 99 L C 1.330 177.936 176.870 -0.440 0.000 1.153 99 L CA 0.286 54.914 54.840 -0.353 0.000 0.993 99 L CB -1.161 40.747 42.059 -0.252 0.000 1.319 99 L HN 0.463 nan 8.230 nan 0.000 0.479 100 T N -0.337 113.762 114.554 -0.759 0.000 2.929 100 T HA 0.666 5.016 4.350 -0.000 0.000 0.284 100 T C -0.372 174.064 174.700 -0.440 0.000 1.014 100 T CA -0.652 61.240 62.100 -0.347 0.000 1.051 100 T CB 1.535 70.339 68.868 -0.107 0.000 1.028 100 T HN 0.155 nan 8.240 nan 0.000 0.485 101 F N 0.244 120.049 119.950 -0.242 0.000 2.470 101 F HA 0.661 5.188 4.527 -0.000 0.000 0.329 101 F C 1.140 176.858 175.800 -0.138 0.000 1.072 101 F CA -0.684 57.175 58.000 -0.236 0.000 0.989 101 F CB 1.513 40.324 39.000 -0.315 0.000 1.193 101 F HN 0.965 nan 8.300 nan 0.000 0.481 102 G N 0.331 109.174 108.800 0.072 0.000 2.420 102 G HA2 0.405 4.365 3.960 -0.000 0.000 0.284 102 G HA3 0.405 4.365 3.960 -0.000 0.000 0.284 102 G C 0.946 175.973 174.900 0.212 0.000 1.177 102 G CA -0.190 44.960 45.100 0.083 0.000 0.841 102 G HN 0.937 nan 8.290 nan 0.000 0.527 103 G N 0.763 109.657 108.800 0.157 0.000 2.703 103 G HA2 0.269 4.229 3.960 -0.000 0.000 0.222 103 G HA3 0.269 4.229 3.960 -0.000 0.000 0.222 103 G C 1.119 176.157 174.900 0.230 0.000 1.183 103 G CA 1.321 46.522 45.100 0.169 0.000 0.775 103 G HN 2.243 nan 8.290 nan 0.000 0.615 104 G N -3.138 105.754 108.800 0.153 0.000 2.770 104 G HA2 0.320 4.280 3.960 -0.000 0.000 0.686 104 G HA3 0.320 4.280 3.960 -0.000 0.000 0.686 104 G C -0.605 174.252 174.900 -0.071 0.000 1.180 104 G CA -0.159 44.895 45.100 -0.077 0.000 0.767 104 G HN 0.800 nan 8.290 nan 0.000 0.646 105 T N 2.150 116.665 114.554 -0.066 0.000 2.792 105 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 105 T C 0.306 174.976 174.700 -0.050 0.000 0.990 105 T CA -0.541 61.563 62.100 0.007 0.000 0.960 105 T CB 1.695 70.640 68.868 0.127 0.000 0.939 105 T HN 0.683 nan 8.240 nan 0.000 0.439 106 K N 3.484 123.857 120.400 -0.046 0.000 2.258 106 K HA 0.433 4.753 4.320 -0.000 0.000 0.284 106 K C -0.862 175.737 176.600 -0.003 0.000 1.051 106 K CA -0.761 55.487 56.287 -0.065 0.000 0.923 106 K CB 0.494 32.964 32.500 -0.051 0.000 1.046 106 K HN 0.339 nan 8.250 nan 0.000 0.474 107 L N 5.205 126.422 121.223 -0.010 0.000 2.318 107 L HA 0.414 4.754 4.340 -0.000 0.000 0.277 107 L C -1.357 175.542 176.870 0.048 0.000 1.008 107 L CA -0.174 54.703 54.840 0.062 0.000 0.846 107 L CB 1.107 43.264 42.059 0.163 0.000 1.220 107 L HN 0.804 nan 8.230 nan 0.000 0.423 108 E N 6.015 126.257 120.200 0.071 0.000 2.176 108 E HA 0.397 4.746 4.350 -0.000 0.000 0.267 108 E C -0.132 176.537 176.600 0.115 0.000 0.893 108 E CA -0.692 55.764 56.400 0.093 0.000 0.761 108 E CB 2.612 32.399 29.700 0.144 0.000 1.133 108 E HN 0.675 nan 8.360 nan 0.000 0.409 109 I N -0.387 120.239 120.570 0.093 0.000 2.638 109 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 109 I C 0.060 176.241 176.117 0.105 0.000 1.088 109 I CA -0.594 60.752 61.300 0.075 0.000 1.397 109 I CB 0.709 38.725 38.000 0.027 0.000 1.414 109 I HN 0.318 nan 8.210 nan 0.000 0.566 110 K N 4.465 124.908 120.400 0.072 0.000 2.118 110 K HA 0.544 4.864 4.320 -0.000 0.000 0.267 110 K C -0.451 176.045 176.600 -0.174 0.000 0.991 110 K CA -0.645 55.674 56.287 0.053 0.000 0.916 110 K CB 1.163 33.729 32.500 0.111 0.000 1.041 110 K HN 0.945 nan 8.250 nan 0.000 0.455 111 R N 1.270 121.468 120.500 -0.502 0.000 3.015 111 R HA 0.617 4.957 4.340 -0.000 0.000 0.258 111 R C -1.447 174.628 176.300 -0.375 0.000 1.172 111 R CA -0.854 54.985 56.100 -0.436 0.000 1.003 111 R CB 0.218 30.238 30.300 -0.465 0.000 1.326 111 R HN 0.483 nan 8.270 nan 0.000 0.449 112 A N 0.750 123.441 122.820 -0.215 0.000 2.351 112 A HA 0.356 4.676 4.320 -0.000 0.000 0.257 112 A C -0.655 176.936 177.584 0.011 0.000 1.087 112 A CA -0.345 51.651 52.037 -0.070 0.000 0.798 112 A CB -0.153 18.830 19.000 -0.028 0.000 1.033 112 A HN 0.652 nan 8.150 nan 0.000 0.488 113 D N -0.091 120.383 120.400 0.124 0.000 2.341 113 D HA 0.425 5.065 4.640 -0.000 0.000 0.235 113 D C 0.132 176.573 176.300 0.234 0.000 1.265 113 D CA 1.828 55.973 54.000 0.241 0.000 0.888 113 D CB 0.471 41.366 40.800 0.158 0.000 1.192 113 D HN 0.909 nan 8.370 nan 0.000 0.462 114 A N 0.049 123.078 122.820 0.350 0.000 2.518 114 A HA 0.603 4.923 4.320 -0.000 0.000 0.295 114 A C -0.785 177.024 177.584 0.376 0.000 1.052 114 A CA -0.426 51.788 52.037 0.296 0.000 0.824 114 A CB 0.731 19.882 19.000 0.250 0.000 1.325 114 A HN 0.554 nan 8.150 nan 0.000 0.394 115 A N 4.356 127.341 122.820 0.275 0.000 2.440 115 A HA 0.712 5.031 4.320 -0.000 0.000 0.251 115 A C -2.032 175.648 177.584 0.160 0.000 1.089 115 A CA -1.088 51.093 52.037 0.241 0.000 0.779 115 A CB -0.327 18.770 19.000 0.162 0.000 1.022 115 A HN 0.596 nan 8.150 nan 0.000 0.492 116 P HA 0.171 nan 4.420 nan 0.000 0.275 116 P C -0.520 176.810 177.300 0.050 0.000 1.228 116 P CA 0.026 63.160 63.100 0.057 0.000 0.786 116 P CB 0.675 32.230 31.700 -0.241 0.000 0.927 117 T N 2.286 116.895 114.554 0.092 0.000 2.794 117 T HA 0.239 4.589 4.350 -0.000 0.000 0.304 117 T C 0.423 175.168 174.700 0.076 0.000 0.973 117 T CA -0.292 61.853 62.100 0.075 0.000 0.972 117 T CB -0.088 68.831 68.868 0.085 0.000 0.952 117 T HN 0.099 nan 8.240 nan 0.000 0.509 118 V N 4.106 124.041 119.914 0.035 0.000 2.607 118 V HA 0.624 4.743 4.120 -0.000 0.000 0.289 118 V C 0.374 176.493 176.094 0.042 0.000 1.053 118 V CA -0.499 61.818 62.300 0.028 0.000 0.996 118 V CB 1.408 33.203 31.823 -0.045 0.000 0.995 118 V HN 1.023 nan 8.190 nan 0.000 0.476 119 S N 4.941 120.691 115.700 0.083 0.000 2.572 119 S HA 0.676 5.146 4.470 -0.000 0.000 0.274 119 S C -0.998 173.524 174.600 -0.131 0.000 1.150 119 S CA -0.625 57.562 58.200 -0.022 0.000 0.944 119 S CB 1.525 64.795 63.200 0.117 0.000 1.071 119 S HN 0.624 nan 8.310 nan 0.000 0.479 120 I N 2.403 122.766 120.570 -0.345 0.000 2.607 120 I HA 0.714 4.884 4.170 -0.000 0.000 0.305 120 I C -1.684 174.008 176.117 -0.709 0.000 0.995 120 I CA -1.435 59.726 61.300 -0.233 0.000 1.148 120 I CB 1.272 39.303 38.000 0.051 0.000 1.323 120 I HN 0.765 nan 8.210 nan 0.000 0.461 121 F N 5.563 125.538 119.950 0.042 0.000 2.579 121 F HA 0.459 4.986 4.527 -0.000 0.000 0.325 121 F C -2.336 173.411 175.800 -0.088 0.000 1.162 121 F CA -1.900 56.065 58.000 -0.057 0.000 0.946 121 F CB 1.313 40.276 39.000 -0.061 0.000 1.211 121 F HN 0.219 nan 8.300 nan 0.000 0.447 122 P HA 0.221 nan 4.420 nan 0.000 0.272 122 P C -2.528 174.722 177.300 -0.084 0.000 1.230 122 P CA -1.128 61.876 63.100 -0.161 0.000 0.788 122 P CB 0.186 31.641 31.700 -0.409 0.000 0.949 123 P HA 0.007 nan 4.420 nan 0.000 0.265 123 P C -0.149 177.088 177.300 -0.104 0.000 1.193 123 P CA 0.204 63.183 63.100 -0.202 0.000 0.765 123 P CB 0.099 31.552 31.700 -0.411 0.000 0.823 124 S N 1.389 117.040 115.700 -0.082 0.000 2.568 124 S HA 0.053 4.523 4.470 -0.000 0.000 0.282 124 S C 1.221 175.798 174.600 -0.037 0.000 1.338 124 S CA -0.136 58.037 58.200 -0.046 0.000 1.045 124 S CB 0.401 63.575 63.200 -0.044 0.000 0.873 124 S HN 0.353 nan 8.310 nan 0.000 0.516 125 S N 2.023 117.713 115.700 -0.015 0.000 2.348 125 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 125 S C 1.735 176.330 174.600 -0.008 0.000 1.033 125 S CA 1.564 59.763 58.200 -0.002 0.000 1.010 125 S CB -0.629 62.574 63.200 0.005 0.000 0.891 125 S HN 0.894 nan 8.310 nan 0.000 0.442 126 E N 0.991 121.184 120.200 -0.013 0.000 2.273 126 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 126 E C 2.171 178.758 176.600 -0.022 0.000 1.002 126 E CA 0.879 57.270 56.400 -0.015 0.000 0.828 126 E CB -0.120 29.570 29.700 -0.016 0.000 0.747 126 E HN 0.556 nan 8.360 nan 0.000 0.491 127 Q N 0.271 120.050 119.800 -0.034 0.000 2.013 127 Q HA -0.111 4.229 4.340 -0.000 0.000 0.195 127 Q C 2.205 178.180 176.000 -0.043 0.000 0.974 127 Q CA 0.331 56.105 55.803 -0.049 0.000 0.826 127 Q CB 0.040 28.731 28.738 -0.078 0.000 0.895 127 Q HN 0.163 nan 8.270 nan 0.000 0.448 128 L N 1.020 122.217 121.223 -0.043 0.000 2.054 128 L HA -0.226 4.114 4.340 -0.000 0.000 0.220 128 L C 2.068 178.943 176.870 0.008 0.000 1.081 128 L CA 2.380 57.214 54.840 -0.011 0.000 0.780 128 L CB -1.238 40.842 42.059 0.034 0.000 0.893 128 L HN 0.409 nan 8.230 nan 0.000 0.438 129 T N -3.487 111.071 114.554 0.006 0.000 3.722 129 T HA 0.091 4.441 4.350 -0.000 0.000 0.247 129 T C 0.851 175.551 174.700 -0.000 0.000 1.004 129 T CA 0.548 62.653 62.100 0.008 0.000 0.947 129 T CB -0.855 68.017 68.868 0.008 0.000 1.114 129 T HN 0.461 nan 8.240 nan 0.000 0.633 130 S N -1.626 114.071 115.700 -0.006 0.000 3.088 130 S HA 0.513 4.983 4.470 -0.000 0.000 0.249 130 S C 1.506 176.099 174.600 -0.012 0.000 0.877 130 S CA 0.004 58.197 58.200 -0.010 0.000 1.184 130 S CB -0.204 62.985 63.200 -0.018 0.000 1.170 130 S HN 1.013 nan 8.310 nan 0.000 0.603 131 G N 0.527 109.325 108.800 -0.004 0.000 2.257 131 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.267 131 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.267 131 G C 0.549 175.440 174.900 -0.015 0.000 0.984 131 G CA 0.123 45.222 45.100 -0.001 0.000 0.626 131 G HN 1.504 nan 8.290 nan 0.000 0.540 132 G N -0.494 108.286 108.800 -0.034 0.000 2.356 132 G HA2 0.821 4.781 3.960 -0.000 0.000 0.322 132 G HA3 0.821 4.781 3.960 -0.000 0.000 0.322 132 G C -0.371 174.470 174.900 -0.097 0.000 1.125 132 G CA 0.253 45.316 45.100 -0.062 0.000 0.885 132 G HN 1.619 nan 8.290 nan 0.000 0.467 133 A N 1.506 124.235 122.820 -0.151 0.000 2.442 133 A HA 0.747 5.067 4.320 -0.000 0.000 0.284 133 A C -0.256 177.133 177.584 -0.325 0.000 1.058 133 A CA -0.475 51.394 52.037 -0.279 0.000 0.738 133 A CB 1.251 20.029 19.000 -0.370 0.000 1.242 133 A HN 1.622 nan 8.150 nan 0.000 0.421 134 S N 1.196 116.705 115.700 -0.317 0.000 2.647 134 S HA 0.684 5.154 4.470 -0.000 0.000 0.300 134 S C -0.509 173.907 174.600 -0.307 0.000 1.129 134 S CA -0.680 57.339 58.200 -0.301 0.000 1.029 134 S CB 1.220 64.292 63.200 -0.214 0.000 1.007 134 S HN 0.869 nan 8.310 nan 0.000 0.484 135 V N 3.146 122.841 119.914 -0.366 0.000 2.607 135 V HA 0.532 4.652 4.120 -0.000 0.000 0.289 135 V C 0.103 176.096 176.094 -0.168 0.000 1.053 135 V CA -0.515 61.637 62.300 -0.246 0.000 0.996 135 V CB 1.277 32.934 31.823 -0.276 0.000 0.995 135 V HN 0.825 nan 8.190 nan 0.000 0.476 136 V N 2.936 122.882 119.914 0.054 0.000 2.919 136 V HA 0.610 4.730 4.120 -0.000 0.000 0.316 136 V C -0.406 175.858 176.094 0.282 0.000 1.077 136 V CA -0.537 61.798 62.300 0.058 0.000 0.977 136 V CB 2.068 33.768 31.823 -0.206 0.000 1.039 136 V HN 1.050 nan 8.190 nan 0.000 0.441 137 c N 3.981 122.655 118.600 0.122 0.000 2.607 137 c HA 0.712 5.282 4.570 -0.000 0.000 0.350 137 c C -1.319 172.720 174.090 -0.084 0.000 1.101 137 c CA -0.620 55.739 56.329 0.051 0.000 1.282 137 c CB -0.017 42.405 42.510 -0.147 0.000 1.825 137 c HN 0.633 nan 8.230 nan 0.000 0.460 138 F N 5.158 125.221 119.950 0.189 0.000 2.422 138 F HA 0.789 5.316 4.527 -0.000 0.000 0.333 138 F C -0.037 175.792 175.800 0.049 0.000 1.095 138 F CA -0.983 57.090 58.000 0.121 0.000 1.038 138 F CB 1.654 40.767 39.000 0.188 0.000 1.156 138 F HN 0.334 nan 8.300 nan 0.000 0.483 139 L N 4.378 125.762 121.223 0.268 0.000 2.427 139 L HA 0.384 4.723 4.340 -0.000 0.000 0.264 139 L C -0.714 176.333 176.870 0.296 0.000 0.989 139 L CA -0.370 54.544 54.840 0.123 0.000 0.865 139 L CB 0.879 42.858 42.059 -0.133 0.000 1.209 139 L HN 0.435 nan 8.230 nan 0.000 0.430 140 N N 2.303 121.152 118.700 0.248 0.000 2.405 140 N HA 0.334 5.074 4.740 -0.000 0.000 0.299 140 N C -0.290 175.373 175.510 0.255 0.000 1.075 140 N CA -0.692 52.495 53.050 0.229 0.000 0.884 140 N CB 1.469 40.012 38.487 0.093 0.000 1.194 140 N HN 0.426 nan 8.380 nan 0.000 0.491 141 N N -0.010 118.800 118.700 0.184 0.000 2.714 141 N HA -0.212 4.528 4.740 -0.000 0.000 0.253 141 N C -1.103 174.527 175.510 0.200 0.000 1.024 141 N CA 0.731 53.851 53.050 0.117 0.000 0.726 141 N CB -1.599 36.938 38.487 0.083 0.000 0.908 141 N HN 0.489 nan 8.380 nan 0.000 0.542 142 F N -1.931 118.103 119.950 0.140 0.000 2.572 142 F HA 0.883 5.410 4.527 -0.000 0.000 0.342 142 F C -0.203 175.789 175.800 0.319 0.000 1.064 142 F CA -1.542 56.537 58.000 0.132 0.000 1.008 142 F CB 1.280 40.216 39.000 -0.107 0.000 1.303 142 F HN 0.034 nan 8.300 nan 0.000 0.492 143 Y N 1.023 121.512 120.300 0.314 0.000 2.452 143 Y HA 0.394 4.944 4.550 -0.000 0.000 0.323 143 Y C -3.165 173.005 175.900 0.451 0.000 1.244 143 Y CA -2.362 55.910 58.100 0.287 0.000 1.158 143 Y CB 1.621 40.202 38.460 0.201 0.000 1.332 143 Y HN 0.589 nan 8.280 nan 0.000 0.456 144 P HA 0.095 nan 4.420 nan 0.000 0.273 144 P C -0.032 177.176 177.300 -0.153 0.000 1.250 144 P CA -0.077 62.651 63.100 -0.620 0.000 0.793 144 P CB 1.362 32.805 31.700 -0.428 0.000 1.011 145 K N 0.390 120.427 120.400 -0.605 0.000 2.147 145 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 145 K C -0.210 176.381 176.600 -0.014 0.000 1.049 145 K CA 0.985 56.964 56.287 -0.514 0.000 0.936 145 K CB -0.541 31.209 32.500 -1.249 0.000 0.722 145 K HN 0.398 nan 8.250 nan 0.000 0.446 146 D N 1.087 121.439 120.400 -0.081 0.000 2.520 146 D HA 0.053 4.693 4.640 -0.000 0.000 0.243 146 D C -0.390 176.028 176.300 0.195 0.000 1.160 146 D CA 0.924 54.934 54.000 0.016 0.000 0.877 146 D CB 0.413 41.198 40.800 -0.025 0.000 1.150 146 D HN 0.275 nan 8.370 nan 0.000 0.494 147 I N 1.940 122.627 120.570 0.195 0.000 2.744 147 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 147 I C -1.819 174.373 176.117 0.125 0.000 1.530 147 I CA -0.667 60.727 61.300 0.157 0.000 1.064 147 I CB 1.199 39.202 38.000 0.006 0.000 1.429 147 I HN 0.157 nan 8.210 nan 0.000 0.425 148 N N 5.356 124.092 118.700 0.061 0.000 2.487 148 N HA 0.726 5.466 4.740 -0.000 0.000 0.292 148 N C -1.329 174.163 175.510 -0.031 0.000 1.108 148 N CA -0.162 52.912 53.050 0.040 0.000 0.956 148 N CB 2.384 40.890 38.487 0.032 0.000 1.176 148 N HN 0.392 nan 8.380 nan 0.000 0.484 149 V N 2.003 121.889 119.914 -0.046 0.000 3.007 149 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 149 V C -0.640 175.385 176.094 -0.115 0.000 1.120 149 V CA -0.835 61.385 62.300 -0.134 0.000 0.980 149 V CB 2.475 34.181 31.823 -0.196 0.000 1.033 149 V HN 0.738 nan 8.190 nan 0.000 0.429 150 K N 1.441 121.717 120.400 -0.207 0.000 2.562 150 K HA 0.412 4.732 4.320 -0.000 0.000 0.267 150 K C -2.319 174.150 176.600 -0.218 0.000 0.938 150 K CA -0.707 55.510 56.287 -0.118 0.000 0.840 150 K CB 1.735 34.219 32.500 -0.026 0.000 1.390 150 K HN 0.528 nan 8.250 nan 0.000 0.428 151 W N 1.535 122.822 121.300 -0.023 0.000 2.512 151 W HA 0.497 5.157 4.660 -0.000 0.000 0.335 151 W C -0.016 176.482 176.519 -0.035 0.000 1.088 151 W CA -0.613 56.720 57.345 -0.021 0.000 1.236 151 W CB 1.482 30.938 29.460 -0.006 0.000 1.307 151 W HN 0.346 nan 8.180 nan 0.000 0.567 152 K N 3.483 123.989 120.400 0.177 0.000 2.646 152 K HA 0.342 4.662 4.320 -0.000 0.000 0.210 152 K C -0.791 175.801 176.600 -0.013 0.000 1.020 152 K CA -0.480 55.840 56.287 0.056 0.000 1.040 152 K CB 0.648 33.149 32.500 0.003 0.000 1.253 152 K HN 0.370 nan 8.250 nan 0.000 0.532 153 I N 3.066 123.608 120.570 -0.046 0.000 2.581 153 I HA -0.087 4.083 4.170 -0.000 0.000 0.285 153 I C 0.222 176.244 176.117 -0.158 0.000 1.129 153 I CA 0.326 61.489 61.300 -0.227 0.000 1.397 153 I CB 0.178 38.006 38.000 -0.288 0.000 1.399 153 I HN 0.604 nan 8.210 nan 0.000 0.537 154 D N 5.707 125.979 120.400 -0.214 0.000 2.792 154 D HA -0.227 4.413 4.640 -0.000 0.000 0.231 154 D C 1.070 177.337 176.300 -0.054 0.000 1.160 154 D CA 1.497 55.441 54.000 -0.093 0.000 0.697 154 D CB -0.798 40.038 40.800 0.060 0.000 1.070 154 D HN 1.114 nan 8.370 nan 0.000 0.426 155 G N -1.329 107.432 108.800 -0.064 0.000 2.490 155 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.214 155 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.214 155 G C 0.424 175.313 174.900 -0.019 0.000 1.151 155 G CA 0.651 45.729 45.100 -0.037 0.000 0.684 155 G HN 0.857 nan 8.290 nan 0.000 0.518 156 S N 0.869 116.563 115.700 -0.010 0.000 2.593 156 S HA 0.476 4.946 4.470 -0.000 0.000 0.269 156 S C 0.324 174.929 174.600 0.008 0.000 1.334 156 S CA 0.686 58.886 58.200 0.001 0.000 1.015 156 S CB 1.228 64.433 63.200 0.009 0.000 0.912 156 S HN 0.650 nan 8.310 nan 0.000 0.541 157 E N 0.909 121.120 120.200 0.018 0.000 2.331 157 E HA 0.342 4.692 4.350 -0.000 0.000 0.272 157 E C -0.497 176.127 176.600 0.040 0.000 1.036 157 E CA -0.619 55.803 56.400 0.038 0.000 0.864 157 E CB 0.599 30.319 29.700 0.033 0.000 1.035 157 E HN 0.418 nan 8.360 nan 0.000 0.408 158 R N 3.069 123.614 120.500 0.074 0.000 2.360 158 R HA 0.158 4.498 4.340 -0.000 0.000 0.318 158 R C -0.215 176.125 176.300 0.066 0.000 0.950 158 R CA -0.284 55.846 56.100 0.049 0.000 0.837 158 R CB 1.128 31.446 30.300 0.030 0.000 1.165 158 R HN 0.599 nan 8.270 nan 0.000 0.458 159 Q N 2.740 122.561 119.800 0.035 0.000 1.962 159 Q HA 0.171 4.511 4.340 -0.000 0.000 0.204 159 Q C -0.385 175.630 176.000 0.025 0.000 0.979 159 Q CA 1.568 57.395 55.803 0.040 0.000 0.847 159 Q CB -0.083 28.672 28.738 0.029 0.000 0.906 159 Q HN 0.833 nan 8.270 nan 0.000 0.458 160 N N -1.295 117.408 118.700 0.006 0.000 2.503 160 N HA 0.355 5.095 4.740 -0.000 0.000 0.267 160 N C 0.381 175.870 175.510 -0.035 0.000 1.214 160 N CA 0.334 53.380 53.050 -0.006 0.000 0.959 160 N CB 0.892 39.376 38.487 -0.005 0.000 1.142 160 N HN 0.428 nan 8.380 nan 0.000 0.455 161 G N -1.042 107.732 108.800 -0.043 0.000 2.168 161 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.197 161 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.197 161 G C -0.237 174.594 174.900 -0.113 0.000 0.997 161 G CA 0.052 45.104 45.100 -0.079 0.000 0.658 161 G HN 1.215 nan 8.290 nan 0.000 0.513 162 V N -1.111 118.760 119.914 -0.072 0.000 2.680 162 V HA 0.908 5.028 4.120 -0.000 0.000 0.309 162 V C -0.116 175.971 176.094 -0.012 0.000 1.052 162 V CA -1.356 60.903 62.300 -0.067 0.000 0.908 162 V CB 2.004 33.828 31.823 0.002 0.000 1.001 162 V HN 0.392 nan 8.190 nan 0.000 0.431 163 L N 4.533 125.747 121.223 -0.015 0.000 2.372 163 L HA 0.582 4.922 4.340 -0.000 0.000 0.274 163 L C -0.234 176.635 176.870 -0.002 0.000 0.988 163 L CA -0.396 54.444 54.840 0.001 0.000 0.833 163 L CB 1.601 43.653 42.059 -0.012 0.000 1.236 163 L HN 0.804 nan 8.230 nan 0.000 0.410 164 N N 1.288 119.981 118.700 -0.012 0.000 2.489 164 N HA 0.602 5.342 4.740 -0.000 0.000 0.284 164 N C -0.739 174.714 175.510 -0.095 0.000 1.158 164 N CA -0.445 52.532 53.050 -0.122 0.000 0.965 164 N CB 1.970 40.321 38.487 -0.227 0.000 1.195 164 N HN 0.419 nan 8.380 nan 0.000 0.506 165 S N 0.527 116.106 115.700 -0.201 0.000 2.563 165 S HA 0.318 4.788 4.470 -0.000 0.000 0.279 165 S C -1.915 172.677 174.600 -0.014 0.000 1.155 165 S CA -0.704 57.498 58.200 0.004 0.000 0.928 165 S CB 0.592 63.829 63.200 0.062 0.000 1.107 165 S HN 0.488 nan 8.310 nan 0.000 0.462 166 W N 2.877 124.256 121.300 0.131 0.000 2.578 166 W HA 0.463 5.123 4.660 -0.000 0.000 0.346 166 W C 0.334 176.927 176.519 0.123 0.000 1.075 166 W CA -0.618 56.822 57.345 0.160 0.000 1.233 166 W CB 1.878 31.441 29.460 0.172 0.000 1.358 166 W HN 0.760 nan 8.180 nan 0.000 0.574 167 T N -0.826 113.940 114.554 0.354 0.000 2.867 167 T HA 0.247 4.597 4.350 -0.000 0.000 0.282 167 T C -0.265 174.523 174.700 0.147 0.000 1.000 167 T CA -0.709 61.497 62.100 0.177 0.000 1.042 167 T CB 2.042 70.959 68.868 0.083 0.000 0.973 167 T HN 0.092 nan 8.240 nan 0.000 0.465 168 D N 1.160 121.593 120.400 0.054 0.000 2.377 168 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 168 D C 0.431 176.580 176.300 -0.252 0.000 1.196 168 D CA -0.298 53.682 54.000 -0.033 0.000 0.962 168 D CB 0.622 41.413 40.800 -0.015 0.000 1.127 168 D HN 0.665 nan 8.370 nan 0.000 0.471 169 Q N 0.370 119.883 119.800 -0.478 0.000 2.386 169 Q HA 0.113 4.452 4.340 -0.000 0.000 0.282 169 Q C -0.740 175.107 176.000 -0.253 0.000 1.050 169 Q CA 0.030 55.504 55.803 -0.547 0.000 0.918 169 Q CB 0.514 28.947 28.738 -0.509 0.000 1.266 169 Q HN 0.435 nan 8.270 nan 0.000 0.423 170 D N -0.045 120.232 120.400 -0.206 0.000 2.340 170 D HA 0.252 4.892 4.640 -0.000 0.000 0.243 170 D C -0.074 176.173 176.300 -0.089 0.000 0.988 170 D CA -0.663 53.266 54.000 -0.120 0.000 0.959 170 D CB 1.276 42.017 40.800 -0.097 0.000 1.226 170 D HN 0.316 nan 8.370 nan 0.000 0.509 171 S N -0.207 115.458 115.700 -0.059 0.000 2.355 171 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 171 S C 1.417 175.994 174.600 -0.040 0.000 1.031 171 S CA 0.908 59.084 58.200 -0.040 0.000 0.993 171 S CB -0.325 62.861 63.200 -0.023 0.000 0.859 171 S HN 0.450 nan 8.310 nan 0.000 0.453 172 K N 1.381 121.758 120.400 -0.039 0.000 1.975 172 K HA -0.153 4.167 4.320 -0.000 0.000 0.230 172 K C 0.287 176.863 176.600 -0.039 0.000 1.044 172 K CA 1.615 57.882 56.287 -0.034 0.000 1.022 172 K CB -0.428 32.052 32.500 -0.033 0.000 0.739 172 K HN 0.535 nan 8.250 nan 0.000 0.446 173 D N 0.380 120.752 120.400 -0.047 0.000 2.464 173 D HA 0.098 4.738 4.640 -0.000 0.000 0.243 173 D C -1.020 175.238 176.300 -0.071 0.000 1.104 173 D CA -0.242 53.728 54.000 -0.050 0.000 0.883 173 D CB 1.314 42.095 40.800 -0.032 0.000 1.050 173 D HN -0.088 nan 8.370 nan 0.000 0.524 174 S N 1.995 117.644 115.700 -0.085 0.000 2.945 174 S HA 0.023 4.493 4.470 -0.000 0.000 0.317 174 S C 0.657 175.207 174.600 -0.082 0.000 0.836 174 S CA 0.474 58.612 58.200 -0.104 0.000 2.148 174 S CB -1.021 62.113 63.200 -0.110 0.000 1.289 174 S HN 0.745 nan 8.310 nan 0.000 0.689 175 T N -0.709 113.773 114.554 -0.119 0.000 2.804 175 T HA 0.725 5.074 4.350 -0.000 0.000 0.290 175 T C -0.985 173.522 174.700 -0.321 0.000 1.099 175 T CA -0.847 61.220 62.100 -0.056 0.000 1.011 175 T CB 0.894 69.755 68.868 -0.011 0.000 1.291 175 T HN 0.185 nan 8.240 nan 0.000 0.523 176 Y N -0.515 119.608 120.300 -0.294 0.000 2.562 176 Y HA 0.732 5.282 4.550 -0.000 0.000 0.343 176 Y C 0.191 175.785 175.900 -0.510 0.000 1.025 176 Y CA -0.744 57.094 58.100 -0.436 0.000 1.082 176 Y CB 2.781 40.843 38.460 -0.664 0.000 1.264 176 Y HN 0.795 nan 8.280 nan 0.000 0.478 177 S N 3.041 118.760 115.700 0.032 0.000 2.614 177 S HA 0.552 5.022 4.470 -0.000 0.000 0.275 177 S C -1.300 173.502 174.600 0.336 0.000 1.161 177 S CA -0.804 57.539 58.200 0.238 0.000 0.969 177 S CB 1.383 64.648 63.200 0.108 0.000 1.059 177 S HN 0.616 nan 8.310 nan 0.000 0.482 178 M N 2.571 122.403 119.600 0.387 0.000 2.591 178 M HA 0.676 5.156 4.480 -0.000 0.000 0.306 178 M C -1.404 174.920 176.300 0.041 0.000 1.190 178 M CA -0.417 54.870 55.300 -0.021 0.000 0.889 178 M CB 2.125 34.448 32.600 -0.462 0.000 1.728 178 M HN 0.617 nan 8.290 nan 0.000 0.458 179 S N 1.958 117.634 115.700 -0.040 0.000 2.647 179 S HA 0.527 4.997 4.470 -0.000 0.000 0.300 179 S C -1.334 173.234 174.600 -0.053 0.000 1.129 179 S CA -0.409 57.842 58.200 0.085 0.000 1.029 179 S CB 1.488 64.845 63.200 0.263 0.000 1.007 179 S HN 0.750 nan 8.310 nan 0.000 0.484 180 S N 3.041 118.729 115.700 -0.020 0.000 2.451 180 S HA 0.731 5.201 4.470 -0.000 0.000 0.301 180 S C -0.878 173.850 174.600 0.215 0.000 1.116 180 S CA -0.394 57.870 58.200 0.107 0.000 1.093 180 S CB 0.803 64.112 63.200 0.182 0.000 1.017 180 S HN 0.775 nan 8.310 nan 0.000 0.482 181 T N 4.940 119.555 114.554 0.102 0.000 3.077 181 T HA 0.291 4.641 4.350 -0.000 0.000 0.359 181 T C -0.388 174.156 174.700 -0.259 0.000 1.108 181 T CA -0.524 61.535 62.100 -0.068 0.000 1.170 181 T CB 0.387 69.197 68.868 -0.096 0.000 1.045 181 T HN 0.642 nan 8.240 nan 0.000 0.505 182 L N 3.692 124.519 121.223 -0.660 0.000 2.418 182 L HA 0.369 4.709 4.340 -0.000 0.000 0.274 182 L C -0.353 176.213 176.870 -0.506 0.000 1.135 182 L CA 0.392 54.755 54.840 -0.795 0.000 0.870 182 L CB 0.491 41.620 42.059 -1.549 0.000 1.154 182 L HN 0.601 nan 8.230 nan 0.000 0.462 183 T N 5.689 120.047 114.554 -0.326 0.000 2.918 183 T HA 0.775 5.125 4.350 -0.000 0.000 0.286 183 T C -0.404 174.180 174.700 -0.194 0.000 1.026 183 T CA -0.541 61.414 62.100 -0.241 0.000 1.031 183 T CB 1.966 70.734 68.868 -0.167 0.000 1.046 183 T HN 0.515 nan 8.240 nan 0.000 0.479 184 L N -1.413 119.713 121.223 -0.162 0.000 2.995 184 L HA 0.781 5.121 4.340 -0.000 0.000 0.281 184 L C -0.208 176.618 176.870 -0.074 0.000 1.010 184 L CA -1.211 53.568 54.840 -0.102 0.000 1.019 184 L CB 0.144 42.155 42.059 -0.080 0.000 1.601 184 L HN 0.707 nan 8.230 nan 0.000 0.360 185 T N -3.304 111.237 114.554 -0.022 0.000 2.945 185 T HA 0.496 4.846 4.350 -0.000 0.000 0.286 185 T C 0.722 175.454 174.700 0.052 0.000 1.025 185 T CA -0.020 62.080 62.100 -0.000 0.000 1.039 185 T CB 1.943 70.818 68.868 0.012 0.000 1.068 185 T HN 0.900 nan 8.240 nan 0.000 0.497 186 K N 1.032 121.461 120.400 0.049 0.000 2.089 186 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 186 K C 1.373 178.065 176.600 0.154 0.000 1.048 186 K CA 2.074 58.426 56.287 0.109 0.000 0.926 186 K CB -0.652 31.889 32.500 0.067 0.000 0.714 186 K HN 0.677 nan 8.250 nan 0.000 0.448 187 D N 0.367 120.826 120.400 0.098 0.000 2.120 187 D HA -0.201 4.438 4.640 -0.000 0.000 0.216 187 D C 1.735 178.108 176.300 0.121 0.000 0.999 187 D CA 1.402 55.455 54.000 0.088 0.000 0.903 187 D CB -0.670 40.165 40.800 0.058 0.000 1.104 187 D HN 0.434 nan 8.370 nan 0.000 0.466 188 E N -0.341 119.930 120.200 0.118 0.000 2.236 188 E HA -0.289 4.061 4.350 -0.000 0.000 0.205 188 E C 2.103 178.849 176.600 0.243 0.000 1.028 188 E CA 1.114 57.609 56.400 0.157 0.000 0.827 188 E CB -0.201 29.561 29.700 0.102 0.000 0.735 188 E HN 0.301 nan 8.360 nan 0.000 0.470 189 Y N 1.646 122.002 120.300 0.092 0.000 2.049 189 Y HA -0.214 4.336 4.550 -0.000 0.000 0.277 189 Y C 1.721 177.748 175.900 0.211 0.000 1.143 189 Y CA 2.323 60.496 58.100 0.123 0.000 1.115 189 Y CB -0.524 37.934 38.460 -0.003 0.000 0.975 189 Y HN 0.050 nan 8.280 nan 0.000 0.487 190 E N 0.036 120.165 120.200 -0.119 0.000 2.463 190 E HA -0.197 4.153 4.350 -0.000 0.000 0.201 190 E C 2.105 178.664 176.600 -0.070 0.000 1.045 190 E CA 0.519 56.784 56.400 -0.225 0.000 0.872 190 E CB -0.246 29.408 29.700 -0.077 0.000 0.797 190 E HN 0.433 nan 8.360 nan 0.000 0.538 191 R N 0.549 121.082 120.500 0.055 0.000 2.276 191 R HA -0.030 4.310 4.340 -0.000 0.000 0.203 191 R C -0.004 176.271 176.300 -0.041 0.000 1.017 191 R CA 0.632 56.766 56.100 0.056 0.000 1.010 191 R CB 0.211 30.603 30.300 0.154 0.000 0.900 191 R HN 0.183 nan 8.270 nan 0.000 0.469 192 H N -2.498 116.540 119.070 -0.053 0.000 2.824 192 H HA 0.257 4.813 4.556 -0.000 0.000 0.345 192 H C -0.001 175.249 175.328 -0.131 0.000 1.252 192 H CA -0.660 55.324 56.048 -0.106 0.000 1.246 192 H CB 1.426 31.090 29.762 -0.164 0.000 1.908 192 H HN -0.130 nan 8.280 nan 0.000 0.601 193 N N -0.895 117.750 118.700 -0.091 0.000 2.905 193 N HA 0.031 4.771 4.740 -0.000 0.000 0.237 193 N C -0.467 174.948 175.510 -0.159 0.000 1.017 193 N CA 0.579 53.576 53.050 -0.088 0.000 1.127 193 N CB 0.391 38.826 38.487 -0.086 0.000 1.608 193 N HN 0.491 nan 8.380 nan 0.000 0.522 194 S N -0.844 114.668 115.700 -0.312 0.000 2.578 194 S HA 0.456 4.926 4.470 -0.000 0.000 0.283 194 S C -1.237 172.916 174.600 -0.746 0.000 1.195 194 S CA -0.528 57.448 58.200 -0.374 0.000 1.050 194 S CB 0.940 64.011 63.200 -0.216 0.000 1.012 194 S HN 0.257 nan 8.310 nan 0.000 0.511 195 Y N 0.418 120.402 120.300 -0.527 0.000 2.349 195 Y HA 0.428 4.978 4.550 -0.000 0.000 0.324 195 Y C 0.207 175.997 175.900 -0.184 0.000 1.005 195 Y CA -0.583 57.295 58.100 -0.369 0.000 1.240 195 Y CB 2.027 40.159 38.460 -0.546 0.000 1.117 195 Y HN 0.713 nan 8.280 nan 0.000 0.463 196 T N 2.772 117.366 114.554 0.066 0.000 2.855 196 T HA 0.525 4.875 4.350 -0.000 0.000 0.281 196 T C -0.789 173.897 174.700 -0.024 0.000 1.007 196 T CA -0.661 61.457 62.100 0.030 0.000 1.009 196 T CB 0.678 69.527 68.868 -0.032 0.000 0.983 196 T HN 0.712 nan 8.240 nan 0.000 0.455 197 c N 2.089 120.537 118.600 -0.253 0.000 2.383 197 c HA 0.687 5.257 4.570 -0.000 0.000 0.330 197 c C -0.292 173.553 174.090 -0.407 0.000 1.168 197 c CA -1.076 54.855 56.329 -0.663 0.000 1.374 197 c CB -0.261 41.440 42.510 -1.348 0.000 2.014 197 c HN 0.890 nan 8.230 nan 0.000 0.439 198 E N 2.092 122.096 120.200 -0.327 0.000 2.204 198 E HA 0.672 5.022 4.350 -0.000 0.000 0.276 198 E C -0.204 176.265 176.600 -0.217 0.000 0.974 198 E CA -0.299 55.975 56.400 -0.210 0.000 0.815 198 E CB 2.149 31.770 29.700 -0.131 0.000 1.119 198 E HN 0.955 nan 8.360 nan 0.000 0.393 199 A N 2.202 124.919 122.820 -0.171 0.000 2.355 199 A HA 0.589 4.909 4.320 -0.000 0.000 0.317 199 A C -0.619 176.912 177.584 -0.089 0.000 1.094 199 A CA -0.677 51.264 52.037 -0.160 0.000 0.764 199 A CB 1.510 20.385 19.000 -0.208 0.000 1.230 199 A HN 0.497 nan 8.150 nan 0.000 0.448 200 T N 1.926 116.446 114.554 -0.057 0.000 2.792 200 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 200 T C -0.735 174.001 174.700 0.061 0.000 0.990 200 T CA -0.083 62.016 62.100 -0.002 0.000 0.960 200 T CB 0.755 69.621 68.868 -0.003 0.000 0.939 200 T HN 0.778 nan 8.240 nan 0.000 0.439 201 H N 1.342 120.382 119.070 -0.050 0.000 2.907 201 H HA 0.445 5.000 4.556 -0.000 0.000 0.361 201 H C 0.795 176.123 175.328 0.001 0.000 1.194 201 H CA -1.313 54.718 56.048 -0.029 0.000 1.152 201 H CB 1.603 31.341 29.762 -0.039 0.000 1.867 201 H HN 0.507 nan 8.280 nan 0.000 0.561 202 K N -0.211 119.934 120.400 -0.425 0.000 2.486 202 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 202 K C 0.699 177.153 176.600 -0.243 0.000 1.033 202 K CA 1.128 57.248 56.287 -0.277 0.000 1.004 202 K CB 0.142 32.496 32.500 -0.244 0.000 0.798 202 K HN 0.314 nan 8.250 nan 0.000 0.495 203 T N 0.198 114.556 114.554 -0.327 0.000 3.072 203 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 203 T C 0.143 174.850 174.700 0.011 0.000 1.127 203 T CA 0.720 62.778 62.100 -0.070 0.000 1.107 203 T CB 0.022 68.978 68.868 0.147 0.000 0.910 203 T HN 0.265 nan 8.240 nan 0.000 0.513 204 S N 0.217 115.921 115.700 0.007 0.000 2.653 204 S HA 0.292 4.762 4.470 -0.000 0.000 0.268 204 S C 1.205 175.809 174.600 0.006 0.000 1.153 204 S CA -0.124 58.087 58.200 0.018 0.000 1.036 204 S CB 1.104 64.327 63.200 0.038 0.000 1.103 204 S HN 0.334 nan 8.310 nan 0.000 0.466 205 T N 1.968 116.521 114.554 -0.001 0.000 2.624 205 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 205 T C 1.007 175.706 174.700 -0.002 0.000 1.041 205 T CA 1.783 63.880 62.100 -0.004 0.000 1.159 205 T CB -1.021 67.845 68.868 -0.004 0.000 0.863 205 T HN 1.040 nan 8.240 nan 0.000 0.434 206 S N 3.958 119.658 115.700 -0.000 0.000 2.505 206 S HA 0.430 4.900 4.470 -0.000 0.000 0.276 206 S C -2.418 172.180 174.600 -0.004 0.000 1.274 206 S CA -1.564 56.634 58.200 -0.003 0.000 1.053 206 S CB 0.656 63.855 63.200 -0.002 0.000 0.919 206 S HN 0.476 nan 8.310 nan 0.000 0.490 207 P HA 0.101 nan 4.420 nan 0.000 0.267 207 P C -0.316 176.967 177.300 -0.029 0.000 1.205 207 P CA -0.374 62.712 63.100 -0.023 0.000 0.765 207 P CB 0.301 31.981 31.700 -0.033 0.000 0.828 208 I N 3.935 124.483 120.570 -0.037 0.000 2.505 208 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 208 I C 0.607 176.684 176.117 -0.066 0.000 1.104 208 I CA -0.286 60.989 61.300 -0.043 0.000 1.387 208 I CB -0.210 37.759 38.000 -0.052 0.000 1.404 208 I HN 0.071 nan 8.210 nan 0.000 0.528 209 V N 7.851 127.733 119.914 -0.052 0.000 2.495 209 V HA 0.488 4.607 4.120 -0.000 0.000 0.298 209 V C 0.211 176.276 176.094 -0.048 0.000 1.031 209 V CA -0.745 61.518 62.300 -0.062 0.000 0.871 209 V CB 2.270 34.065 31.823 -0.048 0.000 0.988 209 V HN 0.606 nan 8.190 nan 0.000 0.432 210 K N 3.074 123.438 120.400 -0.060 0.000 2.535 210 K HA 0.725 5.045 4.320 -0.000 0.000 0.250 210 K C -0.717 175.887 176.600 0.007 0.000 0.948 210 K CA -0.216 56.056 56.287 -0.026 0.000 0.796 210 K CB 2.364 34.838 32.500 -0.044 0.000 1.216 210 K HN 0.941 nan 8.250 nan 0.000 0.432 211 S N 1.779 117.523 115.700 0.073 0.000 2.727 211 S HA 0.843 5.313 4.470 -0.000 0.000 0.278 211 S C -1.414 173.347 174.600 0.269 0.000 1.186 211 S CA -0.825 57.453 58.200 0.130 0.000 0.836 211 S CB 1.498 64.707 63.200 0.016 0.000 1.186 211 S HN 0.536 nan 8.310 nan 0.000 0.499 212 F N -0.703 119.311 119.950 0.107 0.000 2.708 212 F HA 0.657 5.184 4.527 -0.000 0.000 0.309 212 F C -1.545 174.348 175.800 0.156 0.000 1.120 212 F CA -0.986 57.078 58.000 0.105 0.000 0.978 212 F CB 0.501 39.559 39.000 0.096 0.000 1.283 212 F HN 0.661 nan 8.300 nan 0.000 0.439 213 N N 1.423 120.258 118.700 0.225 0.000 2.485 213 N HA 0.420 5.160 4.740 -0.000 0.000 0.280 213 N C -0.819 174.895 175.510 0.340 0.000 1.205 213 N CA -0.973 52.160 53.050 0.138 0.000 0.959 213 N CB 1.443 39.975 38.487 0.074 0.000 1.206 213 N HN 0.646 nan 8.380 nan 0.000 0.545 214 R N 1.353 121.991 120.500 0.230 0.000 4.390 214 R HA 0.106 4.446 4.340 -0.000 0.000 0.229 214 R C -0.507 175.871 176.300 0.130 0.000 1.674 214 R CA -0.354 55.881 56.100 0.225 0.000 1.526 214 R CB -1.033 29.354 30.300 0.144 0.000 1.418 214 R HN 0.491 nan 8.270 nan 0.000 0.790 215 N N 0.877 119.656 118.700 0.132 0.000 3.105 215 N HA 0.028 4.768 4.740 -0.000 0.000 0.256 215 N C 0.155 175.705 175.510 0.068 0.000 1.174 215 N CA -0.520 52.578 53.050 0.080 0.000 1.030 215 N CB 0.828 39.356 38.487 0.069 0.000 1.305 215 N HN 0.529 nan 8.380 nan 0.000 0.509 216 E N -0.367 119.869 120.200 0.059 0.000 1.452 216 E HA -0.063 4.287 4.350 -0.000 0.000 0.199 216 E C -0.320 176.303 176.600 0.039 0.000 0.890 216 E CA -0.295 56.131 56.400 0.044 0.000 1.031 216 E CB -0.480 29.245 29.700 0.042 0.000 4.262 216 E HN 0.365 nan 8.360 nan 0.000 0.686 217 C N 0.000 119.328 119.300 0.046 0.000 2.653 217 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 217 C CA 0.000 59.041 59.018 0.039 0.000 1.963 217 C CB 0.000 27.760 27.740 0.033 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568