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 3mck_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVMMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLEW YMQKPGQSPM DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SSVEAEDLGV FYcFQGSRVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 0.000 176.288 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 V N 1.135 121.027 119.914 -0.038 0.000 2.485 2 V HA 0.153 4.272 4.120 -0.001 0.000 0.287 2 V C 0.644 176.718 176.094 -0.034 0.000 1.022 2 V CA 0.254 62.530 62.300 -0.039 0.000 1.067 2 V CB 0.353 32.135 31.823 -0.068 0.000 0.967 2 V HN 0.449 nan 8.190 nan 0.000 0.479 3 M N 6.564 126.159 119.600 -0.009 0.000 2.113 3 M HA 0.467 4.946 4.480 -0.001 0.000 0.352 3 M C -0.612 175.699 176.300 0.018 0.000 1.170 3 M CA -0.339 54.966 55.300 0.009 0.000 1.053 3 M CB 0.948 33.559 32.600 0.019 0.000 1.601 3 M HN 0.488 nan 8.290 nan 0.000 0.459 4 M N 4.175 123.790 119.600 0.024 0.000 2.055 4 M HA 0.293 4.773 4.480 -0.001 0.000 0.347 4 M C -0.786 175.560 176.300 0.077 0.000 1.123 4 M CA -0.177 55.146 55.300 0.039 0.000 1.035 4 M CB 0.500 33.106 32.600 0.010 0.000 1.484 4 M HN 0.485 nan 8.290 nan 0.000 0.428 5 T N 3.178 117.783 114.554 0.085 0.000 2.756 5 T HA 0.425 4.774 4.350 -0.001 0.000 0.290 5 T C 0.005 174.779 174.700 0.124 0.000 0.985 5 T CA -0.491 61.666 62.100 0.094 0.000 0.955 5 T CB 1.420 70.332 68.868 0.074 0.000 0.930 5 T HN 0.504 nan 8.240 nan 0.000 0.451 6 Q N 1.759 121.644 119.800 0.141 0.000 2.282 6 Q HA 0.604 4.944 4.340 -0.001 0.000 0.260 6 Q C -0.612 175.479 176.000 0.151 0.000 0.964 6 Q CA -0.495 55.420 55.803 0.186 0.000 0.880 6 Q CB 1.580 30.451 28.738 0.222 0.000 1.286 6 Q HN 0.642 nan 8.270 nan 0.000 0.445 7 T N 3.579 118.226 114.554 0.155 0.000 2.933 7 T HA 0.563 4.912 4.350 -0.001 0.000 0.305 7 T C -2.652 172.104 174.700 0.095 0.000 1.092 7 T CA -1.826 60.338 62.100 0.106 0.000 1.008 7 T CB 1.416 70.332 68.868 0.079 0.000 1.102 7 T HN 0.398 nan 8.240 nan 0.000 0.469 8 P HA 0.272 nan 4.420 nan 0.000 0.275 8 P C 0.785 178.125 177.300 0.066 0.000 1.266 8 P CA -0.398 62.734 63.100 0.053 0.000 0.793 8 P CB 0.956 32.677 31.700 0.034 0.000 1.074 9 L N -1.208 120.045 121.223 0.050 0.000 2.270 9 L HA 0.067 4.406 4.340 -0.001 0.000 0.210 9 L C 1.434 178.330 176.870 0.043 0.000 1.104 9 L CA 1.089 55.960 54.840 0.051 0.000 0.804 9 L CB -0.188 41.890 42.059 0.032 0.000 0.937 9 L HN 0.392 nan 8.230 nan 0.000 0.450 10 S N 0.020 115.739 115.700 0.032 0.000 2.571 10 S HA 0.541 5.011 4.470 -0.001 0.000 0.284 10 S C -1.235 173.389 174.600 0.039 0.000 1.128 10 S CA -0.549 57.670 58.200 0.033 0.000 0.970 10 S CB 1.750 64.949 63.200 -0.002 0.000 1.039 10 S HN 0.026 nan 8.310 nan 0.000 0.485 11 L N 6.753 128.011 121.223 0.059 0.000 2.442 11 L HA 0.592 4.932 4.340 -0.001 0.000 0.261 11 L C -2.520 174.397 176.870 0.078 0.000 1.000 11 L CA -1.730 53.142 54.840 0.053 0.000 0.882 11 L CB 1.718 43.797 42.059 0.033 0.000 1.207 11 L HN 0.421 nan 8.230 nan 0.000 0.443 12 P HA 0.117 nan 4.420 nan 0.000 0.271 12 P C -0.754 176.607 177.300 0.101 0.000 1.233 12 P CA 0.227 63.409 63.100 0.138 0.000 0.764 12 P CB 1.451 33.260 31.700 0.182 0.000 0.825 13 V N 3.474 123.444 119.914 0.094 0.000 2.823 13 V HA 0.318 4.437 4.120 -0.001 0.000 0.312 13 V C 0.206 176.323 176.094 0.039 0.000 1.072 13 V CA -0.475 61.855 62.300 0.051 0.000 0.937 13 V CB 2.468 34.311 31.823 0.033 0.000 1.013 13 V HN 0.474 nan 8.190 nan 0.000 0.430 14 S N 3.797 119.506 115.700 0.016 0.000 2.585 14 S HA 0.548 5.018 4.470 -0.001 0.000 0.277 14 S C -0.495 174.101 174.600 -0.006 0.000 1.241 14 S CA -0.461 57.740 58.200 0.000 0.000 1.041 14 S CB 1.131 64.327 63.200 -0.007 0.000 0.987 14 S HN 0.459 nan 8.310 nan 0.000 0.512 15 L N 2.931 124.149 121.223 -0.009 0.000 2.513 15 L HA 0.343 4.682 4.340 -0.001 0.000 0.272 15 L C 1.459 178.316 176.870 -0.022 0.000 1.187 15 L CA 1.520 56.353 54.840 -0.012 0.000 0.895 15 L CB -0.276 41.777 42.059 -0.009 0.000 1.147 15 L HN 1.027 nan 8.230 nan 0.000 0.483 16 G N 2.099 110.880 108.800 -0.032 0.000 2.218 16 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.216 16 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.216 16 G C 0.262 175.134 174.900 -0.047 0.000 0.994 16 G CA -0.111 44.965 45.100 -0.039 0.000 0.637 16 G HN 0.544 nan 8.290 nan 0.000 0.505 17 D N 0.964 121.338 120.400 -0.044 0.000 2.368 17 D HA 0.411 5.050 4.640 -0.001 0.000 0.240 17 D C 0.668 176.924 176.300 -0.073 0.000 1.169 17 D CA 0.160 54.132 54.000 -0.047 0.000 0.906 17 D CB 0.526 41.306 40.800 -0.033 0.000 1.187 17 D HN 0.238 nan 8.370 nan 0.000 0.435 18 Q N 0.198 119.954 119.800 -0.073 0.000 2.293 18 Q HA 0.515 4.855 4.340 -0.001 0.000 0.251 18 Q C -1.353 174.584 176.000 -0.104 0.000 0.930 18 Q CA -0.496 55.249 55.803 -0.097 0.000 0.893 18 Q CB 1.390 30.079 28.738 -0.081 0.000 1.215 18 Q HN 0.468 nan 8.270 nan 0.000 0.425 19 A N 2.618 125.351 122.820 -0.146 0.000 2.356 19 A HA 0.663 4.983 4.320 -0.001 0.000 0.310 19 A C -1.042 176.434 177.584 -0.180 0.000 1.075 19 A CA -0.524 51.418 52.037 -0.158 0.000 0.746 19 A CB 1.339 20.218 19.000 -0.200 0.000 1.221 19 A HN 0.649 nan 8.150 nan 0.000 0.443 20 S N 1.491 117.106 115.700 -0.141 0.000 2.502 20 S HA 0.725 5.195 4.470 -0.001 0.000 0.304 20 S C -0.689 173.837 174.600 -0.124 0.000 1.097 20 S CA -0.280 57.839 58.200 -0.136 0.000 1.045 20 S CB 0.949 64.102 63.200 -0.080 0.000 1.019 20 S HN 0.554 nan 8.310 nan 0.000 0.481 21 I N 2.240 122.714 120.570 -0.160 0.000 2.478 21 I HA 0.322 4.491 4.170 -0.001 0.000 0.287 21 I C -0.350 175.806 176.117 0.066 0.000 1.042 21 I CA -0.352 60.902 61.300 -0.076 0.000 1.067 21 I CB 2.161 40.059 38.000 -0.170 0.000 1.233 21 I HN 0.484 nan 8.210 nan 0.000 0.431 22 S N 4.288 120.089 115.700 0.169 0.000 2.541 22 S HA 0.521 4.990 4.470 -0.001 0.000 0.283 22 S C -0.735 174.089 174.600 0.373 0.000 1.196 22 S CA -0.630 57.720 58.200 0.250 0.000 1.062 22 S CB 1.764 65.050 63.200 0.143 0.000 1.009 22 S HN 0.725 nan 8.310 nan 0.000 0.502 23 c N 3.651 122.508 118.600 0.428 0.000 2.516 23 c HA 0.723 5.292 4.570 -0.001 0.000 0.338 23 c C -0.573 173.712 174.090 0.326 0.000 1.132 23 c CA -0.654 55.880 56.329 0.340 0.000 1.310 23 c CB 0.502 43.146 42.510 0.223 0.000 1.898 23 c HN 1.081 nan 8.230 nan 0.000 0.452 24 R N 4.053 124.675 120.500 0.203 0.000 2.437 24 R HA 0.680 5.020 4.340 -0.001 0.000 0.310 24 R C -0.136 176.248 176.300 0.140 0.000 0.955 24 R CA 0.047 56.236 56.100 0.149 0.000 0.851 24 R CB 1.538 31.876 30.300 0.063 0.000 1.161 24 R HN 0.908 nan 8.270 nan 0.000 0.446 25 S N 2.202 118.010 115.700 0.180 0.000 2.585 25 S HA 0.113 4.583 4.470 -0.001 0.000 0.277 25 S C 0.904 175.545 174.600 0.068 0.000 1.241 25 S CA -0.259 58.011 58.200 0.118 0.000 1.041 25 S CB 1.753 65.044 63.200 0.152 0.000 0.987 25 S HN 0.758 nan 8.310 nan 0.000 0.512 26 S N 0.882 116.607 115.700 0.040 0.000 2.515 26 S HA 0.029 4.499 4.470 -0.001 0.000 0.231 26 S C 0.636 175.250 174.600 0.023 0.000 0.987 26 S CA 0.111 58.327 58.200 0.026 0.000 0.936 26 S CB -0.801 62.410 63.200 0.017 0.000 0.766 26 S HN 0.961 nan 8.310 nan 0.000 0.528 27 Q N -0.316 119.503 119.800 0.032 0.000 2.590 27 Q HA 0.562 4.901 4.340 -0.001 0.000 0.295 27 Q C -1.074 174.959 176.000 0.055 0.000 0.973 27 Q CA -0.900 54.922 55.803 0.032 0.000 0.768 27 Q CB 1.070 29.820 28.738 0.020 0.000 1.479 27 Q HN 0.017 nan 8.270 nan 0.000 0.419 28 S N -0.176 115.556 115.700 0.054 0.000 2.572 28 S HA 0.245 4.714 4.470 -0.001 0.000 0.279 28 S C 0.422 175.075 174.600 0.088 0.000 1.341 28 S CA -0.334 57.912 58.200 0.077 0.000 1.043 28 S CB 0.015 63.250 63.200 0.058 0.000 0.887 28 S HN 0.532 nan 8.310 nan 0.000 0.516 29 L N 4.141 125.428 121.223 0.108 0.000 2.808 29 L HA 0.308 4.647 4.340 -0.001 0.000 0.246 29 L C -0.645 176.261 176.870 0.061 0.000 1.153 29 L CA -0.316 54.572 54.840 0.080 0.000 0.956 29 L CB 0.617 42.694 42.059 0.030 0.000 1.270 29 L HN 0.377 nan 8.230 nan 0.000 0.528 30 V N -1.336 118.621 119.914 0.071 0.000 2.539 30 V HA 0.281 4.401 4.120 -0.001 0.000 0.292 30 V C 0.489 176.695 176.094 0.187 0.000 1.045 30 V CA -0.798 61.528 62.300 0.043 0.000 0.945 30 V CB 1.062 32.898 31.823 0.021 0.000 0.993 30 V HN 0.096 nan 8.190 nan 0.000 0.464 31 H N 2.202 121.291 119.070 0.031 0.000 2.103 31 H HA 0.191 4.747 4.556 -0.001 0.000 0.293 31 H C 1.836 177.186 175.328 0.036 0.000 1.724 31 H CA 0.195 56.280 56.048 0.062 0.000 1.448 31 H CB 0.269 30.102 29.762 0.119 0.000 1.742 31 H HN 0.735 nan 8.280 nan 0.000 0.661 32 S N -0.601 115.187 115.700 0.147 0.000 2.406 32 S HA -0.086 4.383 4.470 -0.001 0.000 0.228 32 S C 1.032 175.688 174.600 0.093 0.000 1.020 32 S CA 0.517 58.764 58.200 0.079 0.000 0.965 32 S CB -0.130 63.093 63.200 0.039 0.000 0.798 32 S HN 0.488 nan 8.310 nan 0.000 0.488 33 N N 1.556 120.341 118.700 0.141 0.000 2.445 33 N HA 0.350 5.089 4.740 -0.001 0.000 0.264 33 N C 0.560 176.107 175.510 0.062 0.000 1.227 33 N CA 0.377 53.487 53.050 0.101 0.000 0.963 33 N CB 1.062 39.623 38.487 0.123 0.000 1.188 33 N HN 0.269 nan 8.380 nan 0.000 0.491 34 G N 1.199 110.011 108.800 0.019 0.000 3.474 34 G HA2 0.002 3.961 3.960 -0.001 0.000 0.269 34 G HA3 0.002 3.961 3.960 -0.001 0.000 0.269 34 G C -0.153 174.697 174.900 -0.083 0.000 1.339 34 G CA -0.247 44.842 45.100 -0.017 0.000 1.258 34 G HN 0.484 nan 8.290 nan 0.000 0.560 35 N N 0.918 119.518 118.700 -0.166 0.000 2.424 35 N HA 0.263 5.002 4.740 -0.001 0.000 0.271 35 N C -0.484 174.628 175.510 -0.664 0.000 0.985 35 N CA -0.001 52.798 53.050 -0.418 0.000 0.921 35 N CB 1.747 39.932 38.487 -0.504 0.000 1.149 35 N HN -0.075 nan 8.380 nan 0.000 0.492 36 T N 2.169 116.406 114.554 -0.529 0.000 2.845 36 T HA 0.312 4.662 4.350 -0.001 0.000 0.288 36 T C -0.087 174.252 174.700 -0.602 0.000 0.980 36 T CA -0.131 61.708 62.100 -0.435 0.000 1.071 36 T CB 0.424 69.203 68.868 -0.148 0.000 0.941 36 T HN 0.278 nan 8.240 nan 0.000 0.487 37 Y N 2.792 123.010 120.300 -0.136 0.000 2.960 37 Y HA 0.426 4.975 4.550 -0.001 0.000 0.343 37 Y C -0.095 175.693 175.900 -0.186 0.000 1.106 37 Y CA -0.920 57.104 58.100 -0.127 0.000 1.221 37 Y CB 0.572 38.948 38.460 -0.139 0.000 1.232 37 Y HN 0.269 nan 8.280 nan 0.000 0.577 38 L N 3.986 125.126 121.223 -0.138 0.000 2.325 38 L HA 0.551 4.890 4.340 -0.001 0.000 0.281 38 L C -0.679 176.073 176.870 -0.197 0.000 1.004 38 L CA -0.217 54.416 54.840 -0.345 0.000 0.823 38 L CB 1.321 42.891 42.059 -0.815 0.000 1.236 38 L HN 0.581 nan 8.230 nan 0.000 0.415 39 E N 3.845 123.943 120.200 -0.170 0.000 2.339 39 E HA 0.455 4.804 4.350 -0.001 0.000 0.262 39 E C -1.777 174.658 176.600 -0.275 0.000 0.934 39 E CA -0.635 55.724 56.400 -0.069 0.000 0.802 39 E CB 2.076 31.837 29.700 0.102 0.000 1.275 39 E HN 0.496 nan 8.360 nan 0.000 0.427 40 W N 0.500 121.801 121.300 0.003 0.000 2.900 40 W HA 0.377 5.036 4.660 -0.001 0.000 0.336 40 W C -1.202 175.285 176.519 -0.054 0.000 1.064 40 W CA -0.493 56.924 57.345 0.121 0.000 1.237 40 W CB 1.102 30.635 29.460 0.121 0.000 1.391 40 W HN 0.419 nan 8.180 nan 0.000 0.468 41 Y N 3.245 123.824 120.300 0.465 0.000 2.549 41 Y HA 0.698 5.247 4.550 -0.001 0.000 0.339 41 Y C 0.471 176.544 175.900 0.287 0.000 1.053 41 Y CA -1.509 56.770 58.100 0.299 0.000 1.105 41 Y CB 2.092 40.712 38.460 0.266 0.000 1.258 41 Y HN 0.367 nan 8.280 nan 0.000 0.478 42 M N 1.227 120.957 119.600 0.218 0.000 2.644 42 M HA 0.664 5.143 4.480 -0.001 0.000 0.304 42 M C -1.730 174.548 176.300 -0.037 0.000 1.215 42 M CA -0.703 54.519 55.300 -0.131 0.000 0.871 42 M CB 2.899 35.181 32.600 -0.531 0.000 1.740 42 M HN 0.638 nan 8.290 nan 0.000 0.464 43 Q N 2.287 122.010 119.800 -0.127 0.000 2.295 43 Q HA 0.428 4.767 4.340 -0.001 0.000 0.259 43 Q C -1.690 174.262 176.000 -0.080 0.000 0.966 43 Q CA -0.587 55.203 55.803 -0.021 0.000 0.763 43 Q CB 2.083 30.904 28.738 0.139 0.000 1.283 43 Q HN 0.865 nan 8.270 nan 0.000 0.445 44 K N 3.712 124.078 120.400 -0.056 0.000 2.168 44 K HA 0.205 4.524 4.320 -0.001 0.000 0.258 44 K C -1.647 174.945 176.600 -0.012 0.000 1.010 44 K CA -1.586 54.678 56.287 -0.038 0.000 0.929 44 K CB 0.562 33.051 32.500 -0.018 0.000 0.998 44 K HN 0.387 nan 8.250 nan 0.000 0.479 45 P HA -0.286 nan 4.420 nan 0.000 0.232 45 P C 0.623 177.929 177.300 0.010 0.000 1.135 45 P CA 1.933 65.039 63.100 0.009 0.000 0.969 45 P CB 0.122 31.827 31.700 0.008 0.000 0.777 46 G N -2.710 106.092 108.800 0.004 0.000 4.110 46 G HA2 0.202 4.161 3.960 -0.001 0.000 0.292 46 G HA3 0.202 4.161 3.960 -0.001 0.000 0.292 46 G C 0.047 174.945 174.900 -0.004 0.000 1.020 46 G CA -0.147 44.955 45.100 0.002 0.000 0.808 46 G HN 0.280 nan 8.290 nan 0.000 0.474 47 Q N 0.086 119.882 119.800 -0.006 0.000 2.418 47 Q HA 0.607 4.946 4.340 -0.001 0.000 0.276 47 Q C 0.110 176.098 176.000 -0.020 0.000 1.081 47 Q CA -0.822 54.975 55.803 -0.011 0.000 0.864 47 Q CB 1.725 30.459 28.738 -0.006 0.000 1.384 47 Q HN 0.224 nan 8.270 nan 0.000 0.467 48 S N 0.257 115.941 115.700 -0.027 0.000 2.603 48 S HA 0.418 4.887 4.470 -0.001 0.000 0.268 48 S C -2.372 172.206 174.600 -0.036 0.000 1.317 48 S CA -1.102 57.070 58.200 -0.048 0.000 1.012 48 S CB 0.256 63.425 63.200 -0.053 0.000 0.926 48 S HN 0.236 nan 8.310 nan 0.000 0.539 49 P HA 0.259 nan 4.420 nan 0.000 0.269 49 P C -0.826 176.504 177.300 0.049 0.000 1.215 49 P CA 0.036 63.132 63.100 -0.006 0.000 0.780 49 P CB 0.250 31.866 31.700 -0.140 0.000 0.898 50 M N 1.532 121.206 119.600 0.124 0.000 2.393 50 M HA 0.307 4.787 4.480 -0.001 0.000 0.299 50 M C -0.587 175.773 176.300 0.100 0.000 1.103 50 M CA -1.187 54.166 55.300 0.087 0.000 0.910 50 M CB 2.093 34.709 32.600 0.026 0.000 1.659 50 M HN 0.130 nan 8.290 nan 0.000 0.445 51 L N 3.141 124.299 121.223 -0.109 0.000 2.455 51 L HA 0.184 4.524 4.340 -0.001 0.000 0.272 51 L C -0.266 176.442 176.870 -0.270 0.000 1.174 51 L CA 0.764 55.319 54.840 -0.475 0.000 0.869 51 L CB 0.278 41.878 42.059 -0.765 0.000 1.130 51 L HN 0.820 nan 8.230 nan 0.000 0.474 52 L N 4.765 125.868 121.223 -0.198 0.000 2.590 52 L HA 0.375 4.714 4.340 -0.001 0.000 0.181 52 L C 0.132 177.036 176.870 0.056 0.000 1.134 52 L CA -0.015 54.780 54.840 -0.075 0.000 0.850 52 L CB 0.243 42.234 42.059 -0.115 0.000 1.172 52 L HN 0.439 nan 8.230 nan 0.000 0.498 53 I N -0.571 120.068 120.570 0.115 0.000 2.647 53 I HA 0.274 4.443 4.170 -0.001 0.000 0.295 53 I C -1.398 174.846 176.117 0.212 0.000 1.078 53 I CA -0.810 60.587 61.300 0.163 0.000 1.048 53 I CB 2.483 40.603 38.000 0.200 0.000 1.239 53 I HN 0.024 nan 8.210 nan 0.000 0.421 54 Y N 2.409 122.765 120.300 0.093 0.000 2.609 54 Y HA 0.544 5.094 4.550 -0.001 0.000 0.342 54 Y C -0.179 175.762 175.900 0.069 0.000 1.058 54 Y CA -1.828 56.308 58.100 0.059 0.000 1.055 54 Y CB 1.024 39.509 38.460 0.041 0.000 1.292 54 Y HN 0.472 nan 8.280 nan 0.000 0.476 55 K N 2.121 122.642 120.400 0.202 0.000 3.278 55 K HA -0.239 4.081 4.320 -0.001 0.000 0.270 55 K C 0.247 176.836 176.600 -0.018 0.000 0.955 55 K CA 0.890 57.207 56.287 0.050 0.000 0.723 55 K CB -1.355 31.189 32.500 0.073 0.000 1.382 55 K HN 0.880 nan 8.250 nan 0.000 0.461 56 V N -3.211 116.702 119.914 -0.002 0.000 0.481 56 V HA -0.483 3.636 4.120 -0.001 0.000 0.092 56 V C 1.489 177.662 176.094 0.130 0.000 2.400 56 V CA 2.732 65.075 62.300 0.073 0.000 3.646 56 V CB -1.428 30.460 31.823 0.109 0.000 0.927 56 V HN 0.806 nan 8.190 nan 0.000 0.973 57 S N -1.112 114.606 115.700 0.029 0.000 2.589 57 S HA 0.254 4.724 4.470 -0.001 0.000 0.235 57 S C 0.205 174.758 174.600 -0.078 0.000 1.051 57 S CA 0.432 58.636 58.200 0.006 0.000 0.978 57 S CB 0.154 63.359 63.200 0.008 0.000 0.929 57 S HN 0.729 nan 8.310 nan 0.000 0.523 58 N N 2.899 121.465 118.700 -0.224 0.000 2.415 58 N HA 0.327 5.067 4.740 -0.001 0.000 0.246 58 N C -0.621 174.637 175.510 -0.420 0.000 1.078 58 N CA -0.309 52.498 53.050 -0.406 0.000 0.942 58 N CB 0.486 38.554 38.487 -0.700 0.000 1.140 58 N HN 0.265 nan 8.380 nan 0.000 0.501 59 R N 1.604 122.013 120.500 -0.151 0.000 2.538 59 R HA 0.026 4.365 4.340 -0.001 0.000 0.282 59 R C 0.087 176.449 176.300 0.103 0.000 1.009 59 R CA -0.114 55.985 56.100 -0.003 0.000 1.063 59 R CB 0.308 30.631 30.300 0.037 0.000 0.945 59 R HN 0.524 nan 8.270 nan 0.000 0.414 60 F N 1.247 121.264 119.950 0.112 0.000 2.490 60 F HA -0.020 4.507 4.527 -0.001 0.000 0.336 60 F C 0.643 176.509 175.800 0.110 0.000 1.178 60 F CA 0.149 58.284 58.000 0.226 0.000 1.301 60 F CB 0.874 39.959 39.000 0.142 0.000 1.175 60 F HN 0.350 nan 8.300 nan 0.000 0.593 61 S N 2.705 117.935 115.700 -0.783 0.000 2.525 61 S HA 0.366 4.835 4.470 -0.001 0.000 0.285 61 S C 0.735 175.057 174.600 -0.463 0.000 1.283 61 S CA 0.822 58.685 58.200 -0.562 0.000 1.072 61 S CB 0.142 63.018 63.200 -0.541 0.000 0.867 61 S HN 1.183 nan 8.310 nan 0.000 0.492 62 G N 2.598 111.293 108.800 -0.175 0.000 2.213 62 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.226 62 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.226 62 G C 0.053 174.968 174.900 0.025 0.000 0.992 62 G CA -0.136 44.928 45.100 -0.061 0.000 0.632 62 G HN 0.726 nan 8.290 nan 0.000 0.511 63 V N 3.267 123.205 119.914 0.041 0.000 2.488 63 V HA 0.461 4.581 4.120 -0.001 0.000 0.277 63 V C -1.198 174.983 176.094 0.144 0.000 1.046 63 V CA -1.062 61.291 62.300 0.089 0.000 0.986 63 V CB 1.205 33.058 31.823 0.050 0.000 0.989 63 V HN 0.215 nan 8.190 nan 0.000 0.475 64 P HA 0.215 nan 4.420 nan 0.000 0.274 64 P C 0.581 177.986 177.300 0.175 0.000 1.246 64 P CA -0.487 62.727 63.100 0.191 0.000 0.795 64 P CB 0.607 32.423 31.700 0.194 0.000 1.006 65 D N 1.088 121.537 120.400 0.083 0.000 2.239 65 D HA -0.222 4.417 4.640 -0.001 0.000 0.202 65 D C 1.690 178.000 176.300 0.016 0.000 0.993 65 D CA 1.330 55.356 54.000 0.043 0.000 0.874 65 D CB -0.063 40.744 40.800 0.013 0.000 0.922 65 D HN 0.564 nan 8.370 nan 0.000 0.464 66 R N 0.419 120.906 120.500 -0.022 0.000 2.148 66 R HA -0.068 4.271 4.340 -0.001 0.000 0.227 66 R C 0.693 176.840 176.300 -0.255 0.000 1.103 66 R CA 0.438 56.439 56.100 -0.166 0.000 0.983 66 R CB -0.621 29.524 30.300 -0.259 0.000 0.874 66 R HN 0.003 nan 8.270 nan 0.000 0.451 67 F N 2.033 121.959 119.950 -0.040 0.000 2.434 67 F HA 0.204 4.731 4.527 -0.001 0.000 0.358 67 F C 0.353 176.104 175.800 -0.082 0.000 1.136 67 F CA -0.219 57.738 58.000 -0.070 0.000 1.157 67 F CB 1.297 40.282 39.000 -0.024 0.000 1.167 67 F HN -0.018 nan 8.300 nan 0.000 0.539 68 S N 2.870 118.579 115.700 0.014 0.000 2.482 68 S HA 0.854 5.323 4.470 -0.001 0.000 0.303 68 S C -0.272 174.291 174.600 -0.063 0.000 1.091 68 S CA -0.528 57.661 58.200 -0.018 0.000 1.057 68 S CB 1.288 64.463 63.200 -0.041 0.000 1.031 68 S HN 0.796 nan 8.310 nan 0.000 0.485 69 G N 1.819 110.606 108.800 -0.022 0.000 2.566 69 G HA2 0.641 4.600 3.960 -0.001 0.000 0.311 69 G HA3 0.641 4.600 3.960 -0.001 0.000 0.311 69 G C -1.059 173.893 174.900 0.086 0.000 1.322 69 G CA -0.600 44.505 45.100 0.008 0.000 0.969 69 G HN 1.204 nan 8.290 nan 0.000 0.490 70 S N 0.177 115.962 115.700 0.142 0.000 2.543 70 S HA 0.936 5.406 4.470 -0.001 0.000 0.273 70 S C -0.253 174.484 174.600 0.227 0.000 1.152 70 S CA -0.123 58.167 58.200 0.149 0.000 0.910 70 S CB 1.827 65.069 63.200 0.071 0.000 1.105 70 S HN 2.341 nan 8.310 nan 0.000 0.465 71 G N 0.737 109.679 108.800 0.236 0.000 2.337 71 G HA2 0.528 4.487 3.960 -0.001 0.000 0.298 71 G HA3 0.528 4.487 3.960 -0.001 0.000 0.298 71 G C -1.560 173.453 174.900 0.188 0.000 1.335 71 G CA -0.470 44.737 45.100 0.179 0.000 0.875 71 G HN 1.351 nan 8.290 nan 0.000 0.579 72 S N -1.111 114.522 115.700 -0.113 0.000 2.562 72 S HA 0.670 5.139 4.470 -0.001 0.000 0.274 72 S C 0.903 175.371 174.600 -0.220 0.000 1.160 72 S CA 0.683 58.884 58.200 0.000 0.000 0.933 72 S CB 1.305 64.511 63.200 0.011 0.000 1.100 72 S HN 2.735 nan 8.310 nan 0.000 0.468 73 G N 2.331 111.163 108.800 0.053 0.000 3.163 73 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.227 73 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.227 73 G C 0.785 175.675 174.900 -0.017 0.000 1.300 73 G CA 1.486 46.612 45.100 0.044 0.000 0.867 73 G HN 0.851 nan 8.290 nan 0.000 0.533 74 T N 0.334 114.648 114.554 -0.401 0.000 3.100 74 T HA 0.290 4.640 4.350 -0.001 0.000 0.255 74 T C -0.943 173.451 174.700 -0.510 0.000 0.893 74 T CA 0.982 62.914 62.100 -0.281 0.000 0.882 74 T CB 0.461 69.258 68.868 -0.118 0.000 1.266 74 T HN 0.703 nan 8.240 nan 0.000 0.528 75 D N 1.063 120.982 120.400 -0.802 0.000 2.505 75 D HA 0.554 5.193 4.640 -0.001 0.000 0.250 75 D C -1.025 174.893 176.300 -0.635 0.000 1.164 75 D CA -0.477 53.211 54.000 -0.520 0.000 0.870 75 D CB 0.613 41.277 40.800 -0.226 0.000 1.160 75 D HN 0.162 nan 8.370 nan 0.000 0.549 76 F N 0.428 120.458 119.950 0.132 0.000 2.546 76 F HA 0.699 5.226 4.527 -0.001 0.000 0.320 76 F C 0.332 176.307 175.800 0.292 0.000 1.076 76 F CA -0.889 57.238 58.000 0.211 0.000 0.928 76 F CB 2.585 41.736 39.000 0.251 0.000 1.189 76 F HN 0.058 nan 8.300 nan 0.000 0.465 77 T N 2.911 117.717 114.554 0.420 0.000 2.876 77 T HA 0.622 4.971 4.350 -0.001 0.000 0.289 77 T C -1.589 173.111 174.700 -0.001 0.000 1.014 77 T CA -0.564 61.654 62.100 0.195 0.000 0.986 77 T CB 2.001 70.912 68.868 0.072 0.000 1.021 77 T HN 0.500 nan 8.240 nan 0.000 0.458 78 L N 2.622 123.624 121.223 -0.368 0.000 2.362 78 L HA 0.676 5.016 4.340 -0.001 0.000 0.275 78 L C -1.059 175.551 176.870 -0.434 0.000 0.998 78 L CA -0.312 54.102 54.840 -0.709 0.000 0.820 78 L CB 1.059 42.121 42.059 -1.662 0.000 1.270 78 L HN 0.489 nan 8.230 nan 0.000 0.415 79 K N 6.354 126.570 120.400 -0.307 0.000 2.316 79 K HA 0.637 4.957 4.320 -0.001 0.000 0.251 79 K C -1.432 175.015 176.600 -0.256 0.000 0.934 79 K CA -0.639 55.506 56.287 -0.236 0.000 0.802 79 K CB 2.554 34.962 32.500 -0.152 0.000 1.171 79 K HN 0.531 nan 8.250 nan 0.000 0.426 80 I N 1.208 121.596 120.570 -0.303 0.000 2.466 80 I HA 0.125 4.295 4.170 -0.001 0.000 0.289 80 I C 0.900 176.849 176.117 -0.281 0.000 1.026 80 I CA -0.307 60.746 61.300 -0.413 0.000 1.078 80 I CB 2.092 39.761 38.000 -0.551 0.000 1.249 80 I HN 0.590 nan 8.210 nan 0.000 0.429 81 S N 2.490 118.039 115.700 -0.251 0.000 2.395 81 S HA -0.010 4.460 4.470 -0.001 0.000 0.225 81 S C 0.637 175.153 174.600 -0.139 0.000 1.027 81 S CA 0.897 59.001 58.200 -0.161 0.000 0.965 81 S CB 0.081 63.206 63.200 -0.125 0.000 0.812 81 S HN 0.806 nan 8.310 nan 0.000 0.482 82 S N 0.843 116.446 115.700 -0.161 0.000 2.737 82 S HA 0.507 4.977 4.470 -0.001 0.000 0.269 82 S C -0.715 173.802 174.600 -0.138 0.000 1.150 82 S CA -0.870 57.257 58.200 -0.121 0.000 1.077 82 S CB 1.100 64.250 63.200 -0.084 0.000 1.075 82 S HN -0.035 nan 8.310 nan 0.000 0.476 83 V N 4.225 124.067 119.914 -0.120 0.000 2.599 83 V HA 0.142 4.262 4.120 -0.001 0.000 0.300 83 V C 0.683 176.748 176.094 -0.049 0.000 1.034 83 V CA 0.417 62.660 62.300 -0.095 0.000 1.115 83 V CB -0.016 31.777 31.823 -0.050 0.000 0.934 83 V HN 0.889 nan 8.190 nan 0.000 0.485 84 E N 3.147 123.332 120.200 -0.026 0.000 2.232 84 E HA 0.556 4.905 4.350 -0.001 0.000 0.264 84 E C 1.068 177.691 176.600 0.039 0.000 0.973 84 E CA -0.312 56.093 56.400 0.008 0.000 0.849 84 E CB 1.566 31.277 29.700 0.018 0.000 1.198 84 E HN 0.582 nan 8.360 nan 0.000 0.407 85 A N 1.468 124.309 122.820 0.035 0.000 1.948 85 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 85 A C 1.892 179.513 177.584 0.062 0.000 1.177 85 A CA 2.214 54.275 52.037 0.041 0.000 0.636 85 A CB -0.823 18.192 19.000 0.026 0.000 0.815 85 A HN 0.766 nan 8.150 nan 0.000 0.449 86 E N -0.419 119.825 120.200 0.075 0.000 2.418 86 E HA -0.150 4.200 4.350 -0.001 0.000 0.197 86 E C 0.319 177.007 176.600 0.146 0.000 1.026 86 E CA 0.999 57.456 56.400 0.094 0.000 0.862 86 E CB -0.287 29.470 29.700 0.095 0.000 0.799 86 E HN 0.519 nan 8.360 nan 0.000 0.518 87 D N 1.100 121.613 120.400 0.188 0.000 2.355 87 D HA 0.052 4.691 4.640 -0.001 0.000 0.218 87 D C 0.419 176.888 176.300 0.281 0.000 1.004 87 D CA 0.292 54.485 54.000 0.322 0.000 0.880 87 D CB 0.070 41.053 40.800 0.306 0.000 0.911 87 D HN 0.250 nan 8.370 nan 0.000 0.528 88 L N 0.656 121.974 121.223 0.159 0.000 2.410 88 L HA 0.428 4.767 4.340 -0.001 0.000 0.273 88 L C 1.264 178.168 176.870 0.057 0.000 1.144 88 L CA 0.142 55.059 54.840 0.128 0.000 0.863 88 L CB 0.819 42.931 42.059 0.088 0.000 1.140 88 L HN 0.060 nan 8.230 nan 0.000 0.463 89 G N 2.303 111.129 108.800 0.044 0.000 2.356 89 G HA2 0.224 4.184 3.960 -0.001 0.000 0.266 89 G HA3 0.224 4.184 3.960 -0.001 0.000 0.266 89 G C -1.684 173.142 174.900 -0.123 0.000 1.312 89 G CA -0.746 44.312 45.100 -0.069 0.000 0.922 89 G HN 0.305 nan 8.290 nan 0.000 0.480 90 V N 0.518 120.271 119.914 -0.268 0.000 2.459 90 V HA 0.737 4.857 4.120 -0.001 0.000 0.295 90 V C -0.872 174.880 176.094 -0.569 0.000 1.029 90 V CA -0.491 61.620 62.300 -0.315 0.000 0.874 90 V CB 1.220 32.857 31.823 -0.310 0.000 0.985 90 V HN 0.539 nan 8.190 nan 0.000 0.438 91 F N 3.524 123.329 119.950 -0.242 0.000 2.469 91 F HA 0.688 5.215 4.527 -0.001 0.000 0.332 91 F C -0.468 175.260 175.800 -0.119 0.000 1.103 91 F CA -0.563 57.411 58.000 -0.042 0.000 0.979 91 F CB 1.604 40.689 39.000 0.142 0.000 1.137 91 F HN 0.363 nan 8.300 nan 0.000 0.463 92 Y N 1.665 122.304 120.300 0.566 0.000 2.361 92 Y HA 0.467 5.017 4.550 -0.001 0.000 0.337 92 Y C 0.084 176.255 175.900 0.451 0.000 0.965 92 Y CA -1.404 56.977 58.100 0.468 0.000 1.091 92 Y CB 1.390 40.087 38.460 0.395 0.000 1.182 92 Y HN 0.756 nan 8.280 nan 0.000 0.450 93 c N 1.661 120.394 118.600 0.222 0.000 2.443 93 c HA 0.799 5.368 4.570 -0.001 0.000 0.369 93 c C -0.532 173.589 174.090 0.051 0.000 1.241 93 c CA -1.022 55.092 56.329 -0.359 0.000 2.413 93 c CB 0.109 42.033 42.510 -0.977 0.000 2.451 93 c HN 0.819 nan 8.230 nan 0.000 0.595 94 F N 2.193 121.987 119.950 -0.261 0.000 2.596 94 F HA 0.561 5.088 4.527 -0.001 0.000 0.311 94 F C -0.872 174.749 175.800 -0.300 0.000 1.116 94 F CA -0.483 57.332 58.000 -0.309 0.000 0.957 94 F CB 1.668 40.505 39.000 -0.272 0.000 1.250 94 F HN 0.850 nan 8.300 nan 0.000 0.444 95 Q N 3.670 122.799 119.800 -1.117 0.000 2.307 95 Q HA 0.647 4.986 4.340 -0.001 0.000 0.262 95 Q C -0.399 174.830 176.000 -1.285 0.000 0.961 95 Q CA -0.474 54.805 55.803 -0.874 0.000 0.882 95 Q CB 1.811 30.269 28.738 -0.468 0.000 1.264 95 Q HN 0.827 nan 8.270 nan 0.000 0.446 96 G N 1.663 110.089 108.800 -0.623 0.000 3.324 96 G HA2 0.066 4.025 3.960 -0.001 0.000 0.251 96 G HA3 0.066 4.025 3.960 -0.001 0.000 0.251 96 G C 0.547 175.347 174.900 -0.167 0.000 1.072 96 G CA 0.092 44.998 45.100 -0.322 0.000 0.787 96 G HN 0.592 nan 8.290 nan 0.000 0.537 97 S N 0.454 116.115 115.700 -0.065 0.000 2.338 97 S HA 0.072 4.542 4.470 -0.001 0.000 0.218 97 S C 1.196 175.900 174.600 0.173 0.000 1.032 97 S CA 0.646 58.967 58.200 0.202 0.000 0.999 97 S CB 0.049 63.408 63.200 0.266 0.000 0.905 97 S HN 0.317 nan 8.310 nan 0.000 0.439 98 R N 0.759 121.269 120.500 0.018 0.000 2.562 98 R HA 0.502 4.841 4.340 -0.001 0.000 0.298 98 R C -1.244 175.018 176.300 -0.063 0.000 0.961 98 R CA -0.468 55.621 56.100 -0.019 0.000 0.881 98 R CB 1.800 32.086 30.300 -0.023 0.000 1.159 98 R HN 0.024 nan 8.270 nan 0.000 0.450 99 V N 4.993 124.880 119.914 -0.046 0.000 2.572 99 V HA 0.129 4.248 4.120 -0.001 0.000 0.291 99 V C -1.548 174.520 176.094 -0.042 0.000 1.039 99 V CA -1.044 61.230 62.300 -0.045 0.000 1.055 99 V CB 0.582 32.387 31.823 -0.029 0.000 0.969 99 V HN 0.701 nan 8.190 nan 0.000 0.482 100 P HA 0.368 nan 4.420 nan 0.000 0.285 100 P C -0.615 176.628 177.300 -0.096 0.000 1.259 100 P CA -0.593 62.480 63.100 -0.045 0.000 0.794 100 P CB 0.784 32.471 31.700 -0.022 0.000 0.940 101 L N 2.542 123.699 121.223 -0.111 0.000 2.540 101 L HA 0.209 4.549 4.340 -0.001 0.000 0.276 101 L C 1.149 177.861 176.870 -0.264 0.000 1.212 101 L CA 0.305 54.983 54.840 -0.270 0.000 0.893 101 L CB -0.507 41.489 42.059 -0.105 0.000 1.138 101 L HN 0.516 nan 8.230 nan 0.000 0.491 102 T N -0.744 113.522 114.554 -0.481 0.000 2.916 102 T HA 0.709 5.058 4.350 -0.001 0.000 0.292 102 T C -0.599 173.868 174.700 -0.387 0.000 1.055 102 T CA -0.734 61.210 62.100 -0.261 0.000 1.009 102 T CB 1.667 70.454 68.868 -0.135 0.000 1.118 102 T HN 0.180 nan 8.240 nan 0.000 0.497 103 F N 0.060 120.022 119.950 0.019 0.000 2.523 103 F HA 0.690 5.217 4.527 -0.001 0.000 0.329 103 F C 1.309 177.154 175.800 0.075 0.000 1.061 103 F CA -0.608 57.446 58.000 0.090 0.000 0.967 103 F CB 1.548 40.563 39.000 0.026 0.000 1.218 103 F HN 1.004 nan 8.300 nan 0.000 0.480 104 G N 0.032 109.032 108.800 0.333 0.000 2.684 104 G HA2 0.383 4.342 3.960 -0.001 0.000 0.255 104 G HA3 0.383 4.342 3.960 -0.001 0.000 0.255 104 G C 0.547 175.667 174.900 0.367 0.000 1.219 104 G CA -0.047 45.222 45.100 0.281 0.000 0.901 104 G HN 0.875 nan 8.290 nan 0.000 0.548 105 A N -1.038 121.949 122.820 0.278 0.000 2.169 105 A HA 0.556 4.875 4.320 -0.001 0.000 0.212 105 A C 1.382 179.156 177.584 0.317 0.000 1.153 105 A CA 1.357 53.551 52.037 0.262 0.000 0.756 105 A CB -0.670 18.425 19.000 0.159 0.000 0.813 105 A HN 2.525 nan 8.150 nan 0.000 0.471 106 G N -2.064 106.896 108.800 0.266 0.000 2.770 106 G HA2 0.146 4.105 3.960 -0.001 0.000 0.686 106 G HA3 0.146 4.105 3.960 -0.001 0.000 0.686 106 G C -0.569 174.352 174.900 0.035 0.000 1.180 106 G CA -0.379 44.711 45.100 -0.016 0.000 0.767 106 G HN 0.499 nan 8.290 nan 0.000 0.646 107 T N 1.834 116.417 114.554 0.048 0.000 2.770 107 T HA 0.539 4.889 4.350 -0.001 0.000 0.283 107 T C 0.219 174.993 174.700 0.124 0.000 0.988 107 T CA -0.471 61.698 62.100 0.114 0.000 0.957 107 T CB 1.540 70.510 68.868 0.171 0.000 0.930 107 T HN 0.666 nan 8.240 nan 0.000 0.443 108 K N 4.080 124.536 120.400 0.093 0.000 2.263 108 K HA 0.323 4.642 4.320 -0.001 0.000 0.282 108 K C -0.479 176.208 176.600 0.146 0.000 1.089 108 K CA -0.513 55.835 56.287 0.102 0.000 0.907 108 K CB -0.101 32.439 32.500 0.068 0.000 1.148 108 K HN 0.537 nan 8.250 nan 0.000 0.470 109 L N 4.567 125.921 121.223 0.220 0.000 2.385 109 L HA 0.175 4.515 4.340 -0.001 0.000 0.281 109 L C 0.081 177.052 176.870 0.168 0.000 1.106 109 L CA 0.321 55.287 54.840 0.210 0.000 0.856 109 L CB 0.439 42.700 42.059 0.337 0.000 1.186 109 L HN 0.736 nan 8.230 nan 0.000 0.453 110 E N 3.084 123.377 120.200 0.156 0.000 2.320 110 E HA 0.481 4.830 4.350 -0.001 0.000 0.264 110 E C -0.934 175.768 176.600 0.170 0.000 0.923 110 E CA -0.937 55.570 56.400 0.178 0.000 0.796 110 E CB 2.704 32.552 29.700 0.247 0.000 1.262 110 E HN 0.441 nan 8.360 nan 0.000 0.428 111 L N 1.923 123.245 121.223 0.165 0.000 2.326 111 L HA 0.293 4.633 4.340 -0.001 0.000 0.278 111 L C 0.085 177.037 176.870 0.138 0.000 1.092 111 L CA -0.161 54.745 54.840 0.109 0.000 0.810 111 L CB 0.855 42.939 42.059 0.041 0.000 1.153 111 L HN 0.346 nan 8.230 nan 0.000 0.439 112 K N 4.050 124.485 120.400 0.059 0.000 2.144 112 K HA 0.515 4.834 4.320 -0.001 0.000 0.270 112 K C -0.539 175.907 176.600 -0.256 0.000 1.005 112 K CA -0.431 55.849 56.287 -0.010 0.000 0.932 112 K CB 1.073 33.600 32.500 0.044 0.000 1.021 112 K HN 0.676 nan 8.250 nan 0.000 0.462 113 R N 0.597 120.741 120.500 -0.593 0.000 2.829 113 R HA 0.551 4.890 4.340 -0.001 0.000 0.267 113 R C -1.508 174.552 176.300 -0.400 0.000 1.051 113 R CA -1.081 54.740 56.100 -0.466 0.000 0.927 113 R CB 0.418 30.432 30.300 -0.477 0.000 1.292 113 R HN 0.483 nan 8.270 nan 0.000 0.445 114 A N 0.897 123.601 122.820 -0.193 0.000 2.407 114 A HA 0.251 4.571 4.320 -0.001 0.000 0.248 114 A C -0.663 176.954 177.584 0.054 0.000 1.082 114 A CA -0.198 51.813 52.037 -0.043 0.000 0.785 114 A CB -0.116 18.879 19.000 -0.008 0.000 1.020 114 A HN 0.609 nan 8.150 nan 0.000 0.489 115 D N 0.723 121.232 120.400 0.183 0.000 2.493 115 D HA 0.418 5.058 4.640 -0.001 0.000 0.240 115 D C 0.167 176.628 176.300 0.269 0.000 1.142 115 D CA 1.430 55.618 54.000 0.313 0.000 0.872 115 D CB 0.824 41.756 40.800 0.220 0.000 1.173 115 D HN 0.726 nan 8.370 nan 0.000 0.467 116 A N 1.481 124.525 122.820 0.372 0.000 2.371 116 A HA 0.725 5.045 4.320 -0.001 0.000 0.311 116 A C -0.387 177.399 177.584 0.337 0.000 1.068 116 A CA -0.735 51.473 52.037 0.286 0.000 0.744 116 A CB 1.504 20.644 19.000 0.234 0.000 1.239 116 A HN 0.546 nan 8.150 nan 0.000 0.435 117 A N 3.461 126.419 122.820 0.229 0.000 2.354 117 A HA 0.728 5.048 4.320 -0.001 0.000 0.269 117 A C -2.358 175.299 177.584 0.121 0.000 1.109 117 A CA -1.462 50.678 52.037 0.172 0.000 0.800 117 A CB -0.240 18.838 19.000 0.131 0.000 1.045 117 A HN 0.600 nan 8.150 nan 0.000 0.489 118 P HA 0.181 nan 4.420 nan 0.000 0.275 118 P C -0.440 176.910 177.300 0.082 0.000 1.227 118 P CA 0.103 63.266 63.100 0.104 0.000 0.781 118 P CB 0.594 32.243 31.700 -0.085 0.000 0.906 119 T N 2.289 116.915 114.554 0.120 0.000 2.749 119 T HA 0.281 4.630 4.350 -0.001 0.000 0.295 119 T C 0.196 174.960 174.700 0.106 0.000 0.936 119 T CA -0.253 61.903 62.100 0.092 0.000 1.060 119 T CB 0.235 69.157 68.868 0.090 0.000 0.904 119 T HN 0.092 nan 8.240 nan 0.000 0.500 120 V N 3.651 123.604 119.914 0.066 0.000 2.398 120 V HA 0.542 4.661 4.120 -0.001 0.000 0.286 120 V C 0.103 176.228 176.094 0.051 0.000 1.026 120 V CA -0.644 61.690 62.300 0.056 0.000 0.868 120 V CB 1.690 33.506 31.823 -0.012 0.000 0.982 120 V HN 0.911 nan 8.190 nan 0.000 0.443 121 S N 4.977 120.738 115.700 0.102 0.000 2.594 121 S HA 0.637 5.107 4.470 -0.001 0.000 0.296 121 S C -0.573 173.957 174.600 -0.116 0.000 1.124 121 S CA -0.356 57.834 58.200 -0.017 0.000 1.011 121 S CB 1.696 64.983 63.200 0.146 0.000 1.016 121 S HN 0.677 nan 8.310 nan 0.000 0.485 122 I N 3.055 123.440 120.570 -0.310 0.000 2.498 122 I HA 0.637 4.806 4.170 -0.001 0.000 0.301 122 I C -1.738 174.034 176.117 -0.574 0.000 0.984 122 I CA -0.935 60.260 61.300 -0.175 0.000 1.204 122 I CB 0.767 38.819 38.000 0.087 0.000 1.362 122 I HN 0.544 nan 8.210 nan 0.000 0.471 123 F N 7.085 127.052 119.950 0.027 0.000 2.579 123 F HA 0.472 4.998 4.527 -0.001 0.000 0.325 123 F C -2.232 173.444 175.800 -0.206 0.000 1.162 123 F CA -2.050 55.887 58.000 -0.105 0.000 0.946 123 F CB 1.261 40.231 39.000 -0.050 0.000 1.211 123 F HN 0.264 nan 8.300 nan 0.000 0.447 124 P HA 0.187 nan 4.420 nan 0.000 0.272 124 P C -2.623 174.551 177.300 -0.210 0.000 1.240 124 P CA -1.428 61.408 63.100 -0.441 0.000 0.791 124 P CB -0.054 31.199 31.700 -0.745 0.000 0.978 125 P HA -0.032 nan 4.420 nan 0.000 0.265 125 P C 0.251 177.446 177.300 -0.174 0.000 1.187 125 P CA 0.455 63.378 63.100 -0.295 0.000 0.766 125 P CB -0.023 31.362 31.700 -0.525 0.000 0.820 126 S N 1.330 116.956 115.700 -0.124 0.000 2.568 126 S HA 0.027 4.497 4.470 -0.001 0.000 0.282 126 S C 1.473 176.031 174.600 -0.070 0.000 1.338 126 S CA 0.265 58.418 58.200 -0.078 0.000 1.045 126 S CB 0.244 63.404 63.200 -0.066 0.000 0.873 126 S HN 0.493 nan 8.310 nan 0.000 0.516 127 S N 1.192 116.869 115.700 -0.038 0.000 2.399 127 S HA -0.215 4.254 4.470 -0.001 0.000 0.231 127 S C 1.611 176.197 174.600 -0.025 0.000 1.022 127 S CA 1.101 59.289 58.200 -0.020 0.000 0.983 127 S CB -0.782 62.416 63.200 -0.003 0.000 0.803 127 S HN 0.900 nan 8.310 nan 0.000 0.480 128 E N 1.201 121.383 120.200 -0.030 0.000 2.077 128 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 128 E C 2.362 178.939 176.600 -0.039 0.000 0.989 128 E CA 1.251 57.633 56.400 -0.030 0.000 0.800 128 E CB -0.264 29.419 29.700 -0.030 0.000 0.746 128 E HN 0.766 nan 8.360 nan 0.000 0.452 129 Q N 0.244 120.010 119.800 -0.057 0.000 2.119 129 Q HA -0.138 4.202 4.340 -0.001 0.000 0.201 129 Q C 2.453 178.413 176.000 -0.066 0.000 0.972 129 Q CA 0.884 56.645 55.803 -0.069 0.000 0.847 129 Q CB 0.019 28.698 28.738 -0.098 0.000 0.903 129 Q HN 0.360 nan 8.270 nan 0.000 0.433 130 L N 0.076 121.258 121.223 -0.068 0.000 2.012 130 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 130 L C 2.464 179.324 176.870 -0.016 0.000 1.073 130 L CA 1.751 56.564 54.840 -0.045 0.000 0.748 130 L CB -0.700 41.346 42.059 -0.022 0.000 0.891 130 L HN 0.271 nan 8.230 nan 0.000 0.431 131 T N -0.973 113.573 114.554 -0.013 0.000 2.778 131 T HA -0.196 4.153 4.350 -0.001 0.000 0.269 131 T C 1.932 176.627 174.700 -0.009 0.000 1.050 131 T CA 1.660 63.757 62.100 -0.006 0.000 1.137 131 T CB -0.324 68.540 68.868 -0.006 0.000 0.860 131 T HN 0.546 nan 8.240 nan 0.000 0.468 132 S N 0.163 115.852 115.700 -0.018 0.000 2.562 132 S HA 0.350 4.819 4.470 -0.001 0.000 0.221 132 S C 1.804 176.393 174.600 -0.018 0.000 0.975 132 S CA 0.664 58.852 58.200 -0.019 0.000 0.918 132 S CB -0.103 63.081 63.200 -0.025 0.000 0.772 132 S HN 0.765 nan 8.310 nan 0.000 0.531 133 G N -0.421 108.368 108.800 -0.017 0.000 2.184 133 G HA2 0.005 3.964 3.960 -0.001 0.000 0.206 133 G HA3 0.005 3.964 3.960 -0.001 0.000 0.206 133 G C 0.257 175.145 174.900 -0.021 0.000 0.995 133 G CA -0.327 44.766 45.100 -0.011 0.000 0.651 133 G HN 1.105 nan 8.290 nan 0.000 0.511 134 G N -0.613 108.161 108.800 -0.044 0.000 2.432 134 G HA2 0.840 4.799 3.960 -0.001 0.000 0.331 134 G HA3 0.840 4.799 3.960 -0.001 0.000 0.331 134 G C -0.382 174.447 174.900 -0.119 0.000 1.170 134 G CA 0.050 45.110 45.100 -0.068 0.000 0.943 134 G HN 1.580 nan 8.290 nan 0.000 0.483 135 A N 0.856 123.584 122.820 -0.154 0.000 2.522 135 A HA 0.695 5.014 4.320 -0.001 0.000 0.285 135 A C -0.216 177.193 177.584 -0.292 0.000 1.198 135 A CA -0.450 51.409 52.037 -0.298 0.000 0.742 135 A CB 1.143 19.932 19.000 -0.353 0.000 1.176 135 A HN 0.606 nan 8.150 nan 0.000 0.444 136 S N 1.181 116.711 115.700 -0.284 0.000 2.433 136 S HA 0.515 4.984 4.470 -0.001 0.000 0.310 136 S C -0.136 174.307 174.600 -0.262 0.000 1.097 136 S CA -0.386 57.663 58.200 -0.252 0.000 1.103 136 S CB 1.163 64.252 63.200 -0.185 0.000 0.992 136 S HN 0.580 nan 8.310 nan 0.000 0.469 137 V N 4.502 124.244 119.914 -0.285 0.000 2.370 137 V HA 0.496 4.615 4.120 -0.001 0.000 0.279 137 V C 0.030 176.098 176.094 -0.043 0.000 1.029 137 V CA -0.647 61.569 62.300 -0.139 0.000 0.870 137 V CB 1.369 33.104 31.823 -0.146 0.000 0.984 137 V HN 0.605 nan 8.190 nan 0.000 0.451 138 V N 5.845 125.834 119.914 0.126 0.000 2.555 138 V HA 0.669 4.788 4.120 -0.001 0.000 0.302 138 V C -0.625 175.582 176.094 0.188 0.000 1.038 138 V CA -0.302 62.042 62.300 0.073 0.000 0.887 138 V CB 1.677 33.388 31.823 -0.188 0.000 0.991 138 V HN 1.053 nan 8.190 nan 0.000 0.434 139 c N 7.597 126.238 118.600 0.068 0.000 2.346 139 c HA 0.714 5.283 4.570 -0.001 0.000 0.326 139 c C -0.865 173.133 174.090 -0.153 0.000 1.224 139 c CA -0.813 55.517 56.329 0.001 0.000 1.408 139 c CB -0.041 42.427 42.510 -0.069 0.000 2.089 139 c HN 0.771 nan 8.230 nan 0.000 0.456 140 F N 6.052 126.138 119.950 0.227 0.000 2.408 140 F HA 0.676 5.203 4.527 -0.001 0.000 0.344 140 F C -0.009 175.864 175.800 0.122 0.000 1.112 140 F CA -0.799 57.303 58.000 0.171 0.000 1.096 140 F CB 1.246 40.376 39.000 0.217 0.000 1.129 140 F HN 0.295 nan 8.300 nan 0.000 0.486 141 L N 4.657 126.074 121.223 0.323 0.000 2.388 141 L HA 0.444 4.783 4.340 -0.001 0.000 0.267 141 L C -0.767 176.349 176.870 0.410 0.000 0.995 141 L CA -0.431 54.560 54.840 0.252 0.000 0.864 141 L CB 0.737 42.857 42.059 0.102 0.000 1.216 141 L HN 0.416 nan 8.230 nan 0.000 0.430 142 N N 2.063 120.958 118.700 0.325 0.000 2.314 142 N HA 0.411 5.150 4.740 -0.001 0.000 0.304 142 N C -0.516 175.113 175.510 0.199 0.000 1.073 142 N CA -0.888 52.302 53.050 0.233 0.000 0.822 142 N CB 1.595 40.160 38.487 0.130 0.000 1.280 142 N HN 0.473 nan 8.380 nan 0.000 0.489 143 N N -0.027 118.709 118.700 0.058 0.000 2.681 143 N HA -0.208 4.532 4.740 -0.001 0.000 0.259 143 N C -1.366 174.216 175.510 0.120 0.000 1.066 143 N CA 0.569 53.631 53.050 0.020 0.000 0.717 143 N CB -1.503 37.008 38.487 0.040 0.000 0.885 143 N HN 0.473 nan 8.380 nan 0.000 0.547 144 F N -1.618 118.409 119.950 0.129 0.000 2.579 144 F HA 0.859 5.385 4.527 -0.001 0.000 0.324 144 F C -0.491 175.509 175.800 0.334 0.000 1.058 144 F CA -1.491 56.576 58.000 0.112 0.000 0.944 144 F CB 1.338 40.227 39.000 -0.186 0.000 1.245 144 F HN 0.031 nan 8.300 nan 0.000 0.477 145 Y N 2.328 122.929 120.300 0.502 0.000 2.482 145 Y HA 0.543 5.093 4.550 -0.001 0.000 0.334 145 Y C -2.955 173.248 175.900 0.504 0.000 1.091 145 Y CA -2.338 56.043 58.100 0.469 0.000 1.027 145 Y CB 2.541 41.172 38.460 0.285 0.000 1.306 145 Y HN 0.526 nan 8.280 nan 0.000 0.446 146 P HA 0.153 nan 4.420 nan 0.000 0.279 146 P C -0.374 176.855 177.300 -0.119 0.000 1.282 146 P CA -0.168 62.515 63.100 -0.695 0.000 0.788 146 P CB 1.069 32.445 31.700 -0.540 0.000 1.139 147 K N -0.926 119.158 120.400 -0.528 0.000 2.211 147 K HA -0.042 4.277 4.320 -0.001 0.000 0.203 147 K C 0.013 176.615 176.600 0.003 0.000 1.050 147 K CA 0.989 56.956 56.287 -0.534 0.000 0.945 147 K CB -0.593 31.094 32.500 -1.354 0.000 0.732 147 K HN 0.173 nan 8.250 nan 0.000 0.451 148 D N 1.321 121.682 120.400 -0.065 0.000 2.401 148 D HA 0.255 4.894 4.640 -0.001 0.000 0.254 148 D C -0.588 175.753 176.300 0.069 0.000 1.192 148 D CA 0.368 54.351 54.000 -0.029 0.000 0.885 148 D CB 0.784 41.533 40.800 -0.086 0.000 1.147 148 D HN 0.296 nan 8.370 nan 0.000 0.478 149 I N 2.092 122.687 120.570 0.041 0.000 2.984 149 I HA 0.282 4.452 4.170 -0.001 0.000 0.303 149 I C -1.626 174.506 176.117 0.025 0.000 1.381 149 I CA -0.701 60.589 61.300 -0.016 0.000 0.988 149 I CB 1.967 39.779 38.000 -0.314 0.000 1.307 149 I HN 0.110 nan 8.210 nan 0.000 0.460 150 N N 4.184 122.881 118.700 -0.006 0.000 2.310 150 N HA 0.546 5.286 4.740 -0.001 0.000 0.292 150 N C -1.678 173.824 175.510 -0.015 0.000 1.049 150 N CA -0.300 52.764 53.050 0.024 0.000 0.849 150 N CB 2.960 41.456 38.487 0.014 0.000 1.532 150 N HN 0.200 nan 8.380 nan 0.000 0.479 151 V N 2.240 122.160 119.914 0.010 0.000 2.555 151 V HA 0.526 4.646 4.120 -0.001 0.000 0.302 151 V C -0.213 175.852 176.094 -0.047 0.000 1.038 151 V CA -0.698 61.561 62.300 -0.068 0.000 0.887 151 V CB 1.934 33.714 31.823 -0.072 0.000 0.991 151 V HN 0.660 nan 8.190 nan 0.000 0.434 152 K N 2.735 123.055 120.400 -0.133 0.000 2.468 152 K HA 0.572 4.892 4.320 -0.001 0.000 0.252 152 K C -1.895 174.608 176.600 -0.161 0.000 0.932 152 K CA -0.791 55.465 56.287 -0.050 0.000 0.794 152 K CB 1.793 34.293 32.500 0.001 0.000 1.241 152 K HN 0.455 nan 8.250 nan 0.000 0.428 153 W N 2.225 123.528 121.300 0.005 0.000 2.381 153 W HA 0.433 5.093 4.660 -0.001 0.000 0.329 153 W C -0.195 176.316 176.519 -0.013 0.000 1.157 153 W CA -0.422 56.928 57.345 0.009 0.000 1.240 153 W CB 1.503 30.980 29.460 0.028 0.000 1.199 153 W HN 0.298 nan 8.180 nan 0.000 0.579 154 K N 3.791 124.308 120.400 0.195 0.000 2.471 154 K HA 0.497 4.816 4.320 -0.001 0.000 0.252 154 K C -1.146 175.458 176.600 0.008 0.000 0.938 154 K CA -0.837 55.487 56.287 0.061 0.000 0.796 154 K CB 2.098 34.593 32.500 -0.009 0.000 1.161 154 K HN 0.362 nan 8.250 nan 0.000 0.425 155 I N 2.837 123.352 120.570 -0.093 0.000 2.330 155 I HA 0.084 4.254 4.170 -0.001 0.000 0.289 155 I C -0.342 175.575 176.117 -0.334 0.000 1.001 155 I CA -0.438 60.679 61.300 -0.304 0.000 1.193 155 I CB 1.221 39.001 38.000 -0.367 0.000 1.345 155 I HN 0.625 nan 8.210 nan 0.000 0.461 156 D N 5.792 125.974 120.400 -0.363 0.000 2.697 156 D HA -0.201 4.439 4.640 -0.001 0.000 0.235 156 D C 1.215 177.425 176.300 -0.150 0.000 1.167 156 D CA 1.532 55.394 54.000 -0.231 0.000 0.656 156 D CB -0.790 39.904 40.800 -0.176 0.000 1.025 156 D HN 1.145 nan 8.370 nan 0.000 0.419 157 G N -1.046 107.675 108.800 -0.130 0.000 2.189 157 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.267 157 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.267 157 G C 0.351 175.209 174.900 -0.070 0.000 0.975 157 G CA 0.741 45.789 45.100 -0.085 0.000 0.644 157 G HN 0.646 nan 8.290 nan 0.000 0.537 158 S N -0.016 115.632 115.700 -0.087 0.000 2.472 158 S HA 0.556 5.026 4.470 -0.001 0.000 0.303 158 S C -0.168 174.405 174.600 -0.046 0.000 1.099 158 S CA -0.703 57.458 58.200 -0.065 0.000 1.077 158 S CB 2.408 65.562 63.200 -0.076 0.000 1.031 158 S HN 0.414 nan 8.310 nan 0.000 0.487 159 E N 1.309 121.499 120.200 -0.015 0.000 2.344 159 E HA 0.209 4.558 4.350 -0.001 0.000 0.270 159 E C -0.353 176.263 176.600 0.027 0.000 1.021 159 E CA -0.297 56.115 56.400 0.020 0.000 0.887 159 E CB 0.531 30.246 29.700 0.025 0.000 0.997 159 E HN 0.343 nan 8.360 nan 0.000 0.429 160 R N 2.539 123.082 120.500 0.071 0.000 2.439 160 R HA 0.095 4.434 4.340 -0.001 0.000 0.310 160 R C 0.403 176.758 176.300 0.092 0.000 0.955 160 R CA -0.113 56.023 56.100 0.059 0.000 0.853 160 R CB 0.791 31.116 30.300 0.041 0.000 1.171 160 R HN 0.590 nan 8.270 nan 0.000 0.449 161 Q N 1.409 121.245 119.800 0.061 0.000 2.378 161 Q HA 0.231 4.571 4.340 -0.001 0.000 0.229 161 Q C -0.373 175.649 176.000 0.037 0.000 0.882 161 Q CA -0.227 55.618 55.803 0.070 0.000 0.936 161 Q CB 0.294 29.073 28.738 0.068 0.000 1.092 161 Q HN 0.340 nan 8.270 nan 0.000 0.535 162 N N 1.368 120.076 118.700 0.014 0.000 2.520 162 N HA 0.325 5.065 4.740 -0.001 0.000 0.273 162 N C 0.578 176.065 175.510 -0.038 0.000 1.155 162 N CA 1.293 54.341 53.050 -0.003 0.000 0.967 162 N CB 1.144 39.631 38.487 0.001 0.000 1.092 162 N HN 0.423 nan 8.380 nan 0.000 0.457 163 G N -0.276 108.497 108.800 -0.045 0.000 2.157 163 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.248 163 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.248 163 G C -0.320 174.502 174.900 -0.131 0.000 0.979 163 G CA 0.042 45.092 45.100 -0.084 0.000 0.650 163 G HN 0.467 nan 8.290 nan 0.000 0.529 164 V N 1.054 120.912 119.914 -0.094 0.000 2.432 164 V HA 0.684 4.804 4.120 -0.001 0.000 0.275 164 V C 0.156 176.231 176.094 -0.032 0.000 1.043 164 V CA -0.603 61.643 62.300 -0.090 0.000 0.925 164 V CB 1.580 33.418 31.823 0.025 0.000 0.985 164 V HN 0.258 nan 8.190 nan 0.000 0.466 165 L N 5.983 127.174 121.223 -0.053 0.000 2.349 165 L HA 0.608 4.947 4.340 -0.001 0.000 0.278 165 L C -0.252 176.565 176.870 -0.089 0.000 0.996 165 L CA -0.099 54.712 54.840 -0.050 0.000 0.825 165 L CB 1.736 43.758 42.059 -0.061 0.000 1.243 165 L HN 0.592 nan 8.230 nan 0.000 0.412 166 N N 1.837 120.439 118.700 -0.163 0.000 2.384 166 N HA 0.625 5.364 4.740 -0.001 0.000 0.301 166 N C -1.094 174.012 175.510 -0.673 0.000 1.133 166 N CA -0.464 52.311 53.050 -0.458 0.000 0.853 166 N CB 2.224 40.318 38.487 -0.655 0.000 1.241 166 N HN 0.433 nan 8.380 nan 0.000 0.502 167 S N 0.507 115.746 115.700 -0.769 0.000 2.548 167 S HA 0.641 5.110 4.470 -0.001 0.000 0.276 167 S C -1.851 172.470 174.600 -0.465 0.000 1.129 167 S CA -0.744 57.163 58.200 -0.489 0.000 0.931 167 S CB 0.737 63.857 63.200 -0.132 0.000 1.068 167 S HN 0.420 nan 8.310 nan 0.000 0.480 168 W N 3.147 124.526 121.300 0.132 0.000 2.702 168 W HA 0.347 5.007 4.660 -0.001 0.000 0.331 168 W C 0.330 176.927 176.519 0.128 0.000 1.049 168 W CA -0.816 56.621 57.345 0.154 0.000 1.230 168 W CB 1.526 31.080 29.460 0.156 0.000 1.408 168 W HN 0.770 nan 8.180 nan 0.000 0.492 169 T N -1.075 113.668 114.554 0.314 0.000 2.828 169 T HA 0.166 4.515 4.350 -0.001 0.000 0.290 169 T C 0.055 174.892 174.700 0.228 0.000 1.019 169 T CA -0.543 61.676 62.100 0.200 0.000 1.031 169 T CB 1.424 70.350 68.868 0.098 0.000 1.001 169 T HN 0.142 nan 8.240 nan 0.000 0.531 170 D N 0.566 121.050 120.400 0.139 0.000 2.377 170 D HA 0.130 4.769 4.640 -0.001 0.000 0.245 170 D C 0.429 176.702 176.300 -0.044 0.000 1.196 170 D CA -0.307 53.763 54.000 0.118 0.000 0.962 170 D CB 0.461 41.305 40.800 0.073 0.000 1.127 170 D HN 0.708 nan 8.370 nan 0.000 0.471 171 Q N 0.856 120.552 119.800 -0.173 0.000 2.283 171 Q HA -0.082 4.258 4.340 -0.001 0.000 0.301 171 Q C -0.211 175.608 176.000 -0.302 0.000 1.063 171 Q CA 0.354 55.807 55.803 -0.584 0.000 0.952 171 Q CB 0.526 29.014 28.738 -0.417 0.000 1.166 171 Q HN 0.315 nan 8.270 nan 0.000 0.381 172 D N 2.255 122.459 120.400 -0.325 0.000 2.350 172 D HA 0.009 4.648 4.640 -0.001 0.000 0.249 172 D C 0.040 176.263 176.300 -0.128 0.000 1.119 172 D CA 0.089 53.982 54.000 -0.177 0.000 0.886 172 D CB 1.347 42.050 40.800 -0.160 0.000 1.195 172 D HN 0.631 nan 8.370 nan 0.000 0.437 173 S N 2.847 118.498 115.700 -0.082 0.000 2.399 173 S HA -0.153 4.316 4.470 -0.001 0.000 0.231 173 S C 1.616 176.184 174.600 -0.053 0.000 1.022 173 S CA 1.093 59.259 58.200 -0.057 0.000 0.983 173 S CB 0.146 63.323 63.200 -0.039 0.000 0.803 173 S HN 0.596 nan 8.310 nan 0.000 0.480 174 K N 0.773 121.139 120.400 -0.056 0.000 2.287 174 K HA 0.094 4.413 4.320 -0.001 0.000 0.199 174 K C 0.809 177.377 176.600 -0.054 0.000 1.061 174 K CA 1.107 57.365 56.287 -0.047 0.000 0.976 174 K CB -0.131 32.346 32.500 -0.038 0.000 0.898 174 K HN 0.325 nan 8.250 nan 0.000 0.492 175 D N -0.081 120.279 120.400 -0.066 0.000 2.433 175 D HA 0.111 4.750 4.640 -0.001 0.000 0.211 175 D C 0.048 176.296 176.300 -0.086 0.000 1.114 175 D CA -0.122 53.840 54.000 -0.064 0.000 0.837 175 D CB 0.747 41.518 40.800 -0.049 0.000 0.984 175 D HN -0.010 nan 8.370 nan 0.000 0.505 176 S N -1.011 114.621 115.700 -0.114 0.000 3.261 176 S HA -0.193 4.277 4.470 -0.001 0.000 0.287 176 S C 0.673 175.188 174.600 -0.142 0.000 1.281 176 S CA 1.173 59.290 58.200 -0.138 0.000 1.053 176 S CB -2.291 60.830 63.200 -0.131 0.000 1.251 176 S HN 0.858 nan 8.310 nan 0.000 0.659 177 T N -1.330 113.129 114.554 -0.158 0.000 2.852 177 T HA 0.739 5.088 4.350 -0.001 0.000 0.281 177 T C -0.270 174.158 174.700 -0.454 0.000 0.993 177 T CA -0.458 61.575 62.100 -0.112 0.000 0.933 177 T CB 0.863 69.704 68.868 -0.045 0.000 1.187 177 T HN 0.190 nan 8.240 nan 0.000 0.559 178 Y N -1.189 118.891 120.300 -0.367 0.000 2.576 178 Y HA 0.659 5.209 4.550 -0.001 0.000 0.346 178 Y C 0.235 175.656 175.900 -0.798 0.000 1.018 178 Y CA -0.858 56.922 58.100 -0.534 0.000 1.050 178 Y CB 2.772 40.862 38.460 -0.615 0.000 1.280 178 Y HN 0.832 nan 8.280 nan 0.000 0.474 179 S N 2.136 117.716 115.700 -0.199 0.000 2.627 179 S HA 0.785 5.254 4.470 -0.001 0.000 0.283 179 S C -1.419 173.352 174.600 0.285 0.000 1.127 179 S CA -0.933 57.283 58.200 0.027 0.000 0.863 179 S CB 2.308 65.540 63.200 0.053 0.000 1.121 179 S HN 0.652 nan 8.310 nan 0.000 0.479 180 M N 1.274 121.096 119.600 0.370 0.000 2.465 180 M HA 0.661 5.140 4.480 -0.001 0.000 0.284 180 M C -1.815 174.585 176.300 0.167 0.000 1.212 180 M CA -0.217 55.213 55.300 0.216 0.000 0.910 180 M CB 2.129 34.897 32.600 0.281 0.000 1.725 180 M HN 0.575 nan 8.290 nan 0.000 0.477 181 S N 1.652 117.356 115.700 0.006 0.000 2.532 181 S HA 0.749 5.219 4.470 -0.001 0.000 0.299 181 S C -1.599 172.929 174.600 -0.120 0.000 1.105 181 S CA -0.468 57.741 58.200 0.014 0.000 1.018 181 S CB 1.808 65.064 63.200 0.094 0.000 1.021 181 S HN 0.718 nan 8.310 nan 0.000 0.483 182 S N 3.030 118.702 115.700 -0.047 0.000 2.647 182 S HA 0.642 5.112 4.470 -0.001 0.000 0.300 182 S C -1.091 173.637 174.600 0.214 0.000 1.129 182 S CA -0.399 57.858 58.200 0.096 0.000 1.029 182 S CB 1.058 64.389 63.200 0.218 0.000 1.007 182 S HN 0.709 nan 8.310 nan 0.000 0.484 183 T N 5.092 119.673 114.554 0.045 0.000 2.786 183 T HA 0.449 4.798 4.350 -0.001 0.000 0.283 183 T C -0.755 173.759 174.700 -0.310 0.000 0.992 183 T CA -0.399 61.637 62.100 -0.107 0.000 0.954 183 T CB 1.028 69.817 68.868 -0.132 0.000 0.934 183 T HN 0.558 nan 8.240 nan 0.000 0.440 184 L N 3.914 124.721 121.223 -0.693 0.000 2.265 184 L HA 0.571 4.910 4.340 -0.001 0.000 0.289 184 L C -0.224 176.371 176.870 -0.459 0.000 1.033 184 L CA 0.196 54.557 54.840 -0.799 0.000 0.814 184 L CB 1.013 42.183 42.059 -1.482 0.000 1.203 184 L HN 0.523 nan 8.230 nan 0.000 0.423 185 T N 6.283 120.661 114.554 -0.293 0.000 2.758 185 T HA 0.616 4.965 4.350 -0.001 0.000 0.285 185 T C -0.552 174.061 174.700 -0.145 0.000 0.981 185 T CA -0.287 61.692 62.100 -0.202 0.000 0.965 185 T CB 0.792 69.573 68.868 -0.146 0.000 0.927 185 T HN 0.262 nan 8.240 nan 0.000 0.448 186 L N 2.804 123.954 121.223 -0.121 0.000 2.279 186 L HA 0.612 4.951 4.340 -0.001 0.000 0.262 186 L C 1.069 177.924 176.870 -0.024 0.000 1.019 186 L CA -0.852 53.965 54.840 -0.039 0.000 0.823 186 L CB 1.448 43.526 42.059 0.031 0.000 1.358 186 L HN 0.745 nan 8.230 nan 0.000 0.432 187 T N -2.450 112.115 114.554 0.018 0.000 2.898 187 T HA 0.129 4.478 4.350 -0.001 0.000 0.301 187 T C 1.134 175.870 174.700 0.060 0.000 1.049 187 T CA -0.278 61.836 62.100 0.024 0.000 1.095 187 T CB 0.629 69.516 68.868 0.033 0.000 0.976 187 T HN 0.643 nan 8.240 nan 0.000 0.539 188 K N 1.167 121.593 120.400 0.044 0.000 2.059 188 K HA -0.239 4.081 4.320 -0.001 0.000 0.212 188 K C 1.445 178.131 176.600 0.143 0.000 1.050 188 K CA 2.185 58.528 56.287 0.093 0.000 0.927 188 K CB -0.341 32.191 32.500 0.054 0.000 0.714 188 K HN 0.700 nan 8.250 nan 0.000 0.447 189 D N 0.548 121.000 120.400 0.086 0.000 2.087 189 D HA -0.201 4.438 4.640 -0.001 0.000 0.192 189 D C 1.870 178.214 176.300 0.074 0.000 0.993 189 D CA 1.295 55.334 54.000 0.065 0.000 0.828 189 D CB -0.225 40.597 40.800 0.036 0.000 0.968 189 D HN 0.426 nan 8.370 nan 0.000 0.448 190 E N -0.548 119.712 120.200 0.099 0.000 2.085 190 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 190 E C 2.185 178.929 176.600 0.240 0.000 0.994 190 E CA 0.830 57.314 56.400 0.139 0.000 0.801 190 E CB -0.206 29.592 29.700 0.163 0.000 0.743 190 E HN 0.304 nan 8.360 nan 0.000 0.453 191 Y N 1.753 122.134 120.300 0.135 0.000 2.128 191 Y HA -0.231 4.318 4.550 -0.001 0.000 0.284 191 Y C 1.955 177.983 175.900 0.214 0.000 1.154 191 Y CA 1.998 60.210 58.100 0.187 0.000 1.149 191 Y CB -0.076 38.396 38.460 0.019 0.000 0.976 191 Y HN 0.040 nan 8.280 nan 0.000 0.505 192 E N 0.395 120.616 120.200 0.034 0.000 2.333 192 E HA -0.160 4.189 4.350 -0.001 0.000 0.198 192 E C 1.946 178.467 176.600 -0.131 0.000 1.007 192 E CA 0.902 57.254 56.400 -0.081 0.000 0.845 192 E CB -0.273 29.438 29.700 0.018 0.000 0.766 192 E HN 0.596 nan 8.360 nan 0.000 0.507 193 R N 0.142 120.534 120.500 -0.180 0.000 2.313 193 R HA 0.044 4.384 4.340 -0.001 0.000 0.199 193 R C 0.440 176.344 176.300 -0.661 0.000 0.958 193 R CA 0.432 56.289 56.100 -0.405 0.000 1.047 193 R CB 0.253 30.250 30.300 -0.505 0.000 0.955 193 R HN 0.212 nan 8.270 nan 0.000 0.481 194 H N -2.053 116.965 119.070 -0.086 0.000 2.941 194 H HA 0.197 4.753 4.556 -0.001 0.000 0.344 194 H C 0.072 175.256 175.328 -0.241 0.000 1.235 194 H CA -0.736 55.201 56.048 -0.185 0.000 1.149 194 H CB 1.618 31.219 29.762 -0.268 0.000 1.885 194 H HN -0.120 nan 8.280 nan 0.000 0.558 195 N N -0.250 118.334 118.700 -0.193 0.000 2.594 195 N HA -0.068 4.671 4.740 -0.001 0.000 0.237 195 N C -0.049 175.285 175.510 -0.293 0.000 1.057 195 N CA 0.268 53.215 53.050 -0.172 0.000 0.883 195 N CB 0.903 39.332 38.487 -0.098 0.000 1.538 195 N HN 0.335 nan 8.380 nan 0.000 0.451 196 S N 0.342 115.787 115.700 -0.425 0.000 2.452 196 S HA 0.367 4.836 4.470 -0.001 0.000 0.284 196 S C -1.494 172.702 174.600 -0.674 0.000 1.171 196 S CA -0.487 57.465 58.200 -0.413 0.000 1.064 196 S CB -0.053 62.996 63.200 -0.252 0.000 0.967 196 S HN 0.204 nan 8.310 nan 0.000 0.484 197 Y N 2.770 122.787 120.300 -0.472 0.000 2.331 197 Y HA 0.448 4.997 4.550 -0.001 0.000 0.334 197 Y C 0.513 176.275 175.900 -0.229 0.000 0.960 197 Y CA -0.627 57.239 58.100 -0.391 0.000 1.130 197 Y CB 2.338 40.423 38.460 -0.626 0.000 1.164 197 Y HN 0.513 nan 8.280 nan 0.000 0.458 198 T N 2.799 117.420 114.554 0.112 0.000 2.881 198 T HA 0.283 4.632 4.350 -0.001 0.000 0.290 198 T C -1.343 173.280 174.700 -0.129 0.000 1.000 198 T CA -0.534 61.567 62.100 0.001 0.000 0.978 198 T CB 1.004 69.841 68.868 -0.051 0.000 0.997 198 T HN 0.726 nan 8.240 nan 0.000 0.443 199 c N 4.352 122.754 118.600 -0.331 0.000 2.264 199 c HA 0.587 5.157 4.570 -0.001 0.000 0.324 199 c C -0.160 173.690 174.090 -0.399 0.000 1.267 199 c CA -0.394 55.509 56.329 -0.709 0.000 1.618 199 c CB -0.866 41.164 42.510 -0.800 0.000 2.278 199 c HN 0.912 nan 8.230 nan 0.000 0.499 200 E N 3.542 123.518 120.200 -0.372 0.000 2.176 200 E HA 0.630 4.980 4.350 -0.001 0.000 0.267 200 E C -0.787 175.696 176.600 -0.195 0.000 0.893 200 E CA -0.267 56.004 56.400 -0.215 0.000 0.761 200 E CB 1.948 31.560 29.700 -0.147 0.000 1.133 200 E HN 0.832 nan 8.360 nan 0.000 0.409 201 A N 2.295 125.024 122.820 -0.151 0.000 2.318 201 A HA 0.513 4.833 4.320 -0.001 0.000 0.317 201 A C -0.150 177.388 177.584 -0.078 0.000 1.159 201 A CA -0.750 51.210 52.037 -0.129 0.000 0.799 201 A CB 0.971 19.870 19.000 -0.170 0.000 1.194 201 A HN 0.553 nan 8.150 nan 0.000 0.479 202 T N 0.308 114.830 114.554 -0.053 0.000 2.799 202 T HA 0.652 5.002 4.350 -0.001 0.000 0.286 202 T C -0.428 174.283 174.700 0.019 0.000 0.973 202 T CA -0.365 61.723 62.100 -0.019 0.000 1.035 202 T CB 0.740 69.595 68.868 -0.022 0.000 0.932 202 T HN 0.781 nan 8.240 nan 0.000 0.469 203 H N 1.744 120.755 119.070 -0.098 0.000 3.046 203 H HA 0.266 4.821 4.556 -0.001 0.000 0.361 203 H C 0.659 175.956 175.328 -0.052 0.000 1.235 203 H CA -0.744 55.241 56.048 -0.106 0.000 1.146 203 H CB 2.276 31.944 29.762 -0.157 0.000 1.859 203 H HN 0.819 nan 8.280 nan 0.000 0.548 204 K N 0.630 120.681 120.400 -0.580 0.000 2.280 204 K HA -0.087 4.233 4.320 -0.001 0.000 0.202 204 K C 1.031 177.526 176.600 -0.175 0.000 1.047 204 K CA 1.955 58.049 56.287 -0.322 0.000 0.942 204 K CB -0.121 32.203 32.500 -0.293 0.000 0.739 204 K HN 0.485 nan 8.250 nan 0.000 0.457 205 T N -2.156 112.327 114.554 -0.118 0.000 3.163 205 T HA 0.009 4.358 4.350 -0.001 0.000 0.260 205 T C 0.611 175.355 174.700 0.072 0.000 1.156 205 T CA 0.148 62.297 62.100 0.082 0.000 1.072 205 T CB 0.052 69.080 68.868 0.266 0.000 0.937 205 T HN 0.140 nan 8.240 nan 0.000 0.528 206 S N -0.746 114.981 115.700 0.044 0.000 2.546 206 S HA 0.441 4.911 4.470 -0.001 0.000 0.272 206 S C 0.765 175.369 174.600 0.006 0.000 1.140 206 S CA -0.333 57.885 58.200 0.030 0.000 0.920 206 S CB 1.809 65.032 63.200 0.039 0.000 1.083 206 S HN 0.186 nan 8.310 nan 0.000 0.476 207 T N 2.282 116.837 114.554 0.002 0.000 2.867 207 T HA 0.057 4.406 4.350 -0.001 0.000 0.268 207 T C 0.686 175.382 174.700 -0.007 0.000 1.057 207 T CA 1.538 63.634 62.100 -0.005 0.000 1.136 207 T CB -0.335 68.530 68.868 -0.004 0.000 0.874 207 T HN 0.775 nan 8.240 nan 0.000 0.466 208 S N 1.436 117.134 115.700 -0.004 0.000 2.473 208 S HA 0.655 5.125 4.470 -0.001 0.000 0.307 208 S C -3.031 171.563 174.600 -0.010 0.000 1.094 208 S CA -1.660 56.535 58.200 -0.008 0.000 1.070 208 S CB 1.517 64.712 63.200 -0.008 0.000 1.019 208 S HN 0.040 nan 8.310 nan 0.000 0.480 209 P HA 0.005 nan 4.420 nan 0.000 0.261 209 P C -0.818 176.462 177.300 -0.032 0.000 1.158 209 P CA 0.338 63.420 63.100 -0.030 0.000 0.758 209 P CB -0.099 31.577 31.700 -0.040 0.000 0.763 210 I N 3.671 124.218 120.570 -0.038 0.000 2.352 210 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 210 I C 0.638 176.715 176.117 -0.067 0.000 1.036 210 I CA -0.413 60.863 61.300 -0.041 0.000 1.336 210 I CB 0.714 38.692 38.000 -0.036 0.000 1.407 210 I HN 0.083 nan 8.210 nan 0.000 0.497 211 V N 4.789 124.667 119.914 -0.059 0.000 2.715 211 V HA 0.720 4.839 4.120 -0.001 0.000 0.310 211 V C -0.629 175.428 176.094 -0.061 0.000 1.054 211 V CA -0.578 61.677 62.300 -0.076 0.000 0.928 211 V CB 2.021 33.804 31.823 -0.067 0.000 1.007 211 V HN 0.610 nan 8.190 nan 0.000 0.437 212 K N 2.512 122.867 120.400 -0.075 0.000 2.375 212 K HA 0.789 5.108 4.320 -0.001 0.000 0.249 212 K C -0.962 175.634 176.600 -0.007 0.000 0.942 212 K CA -0.402 55.863 56.287 -0.036 0.000 0.806 212 K CB 2.037 34.510 32.500 -0.045 0.000 1.227 212 K HN 0.922 nan 8.250 nan 0.000 0.430 213 S N 1.198 116.930 115.700 0.053 0.000 2.579 213 S HA 0.813 5.283 4.470 -0.001 0.000 0.272 213 S C -1.790 172.939 174.600 0.214 0.000 1.141 213 S CA -0.721 57.525 58.200 0.078 0.000 0.843 213 S CB 0.732 63.935 63.200 0.004 0.000 1.122 213 S HN 0.451 nan 8.310 nan 0.000 0.468 214 F N 0.487 120.497 119.950 0.100 0.000 2.668 214 F HA 0.692 5.219 4.527 -0.001 0.000 0.309 214 F C -1.268 174.616 175.800 0.140 0.000 1.117 214 F CA -1.017 57.047 58.000 0.107 0.000 0.951 214 F CB 0.951 40.020 39.000 0.115 0.000 1.323 214 F HN 0.476 nan 8.300 nan 0.000 0.451 215 N N 1.718 120.567 118.700 0.247 0.000 2.392 215 N HA 0.363 5.102 4.740 -0.001 0.000 0.283 215 N C 0.616 176.326 175.510 0.334 0.000 1.003 215 N CA -0.997 52.135 53.050 0.136 0.000 0.892 215 N CB 2.195 40.729 38.487 0.078 0.000 1.193 215 N HN 0.781 nan 8.380 nan 0.000 0.487 216 R N 2.249 122.922 120.500 0.288 0.000 2.159 216 R HA -0.277 4.063 4.340 -0.001 0.000 0.249 216 R C 0.850 177.328 176.300 0.296 0.000 1.136 216 R CA 1.944 58.279 56.100 0.392 0.000 0.951 216 R CB -0.028 30.326 30.300 0.089 0.000 0.876 216 R HN 0.571 nan 8.270 nan 0.000 0.440 217 N N -0.210 118.590 118.700 0.167 0.000 2.332 217 N HA -0.019 4.721 4.740 -0.001 0.000 0.190 217 N C -0.756 174.812 175.510 0.098 0.000 1.117 217 N CA 0.204 53.326 53.050 0.120 0.000 0.883 217 N CB 0.615 39.146 38.487 0.074 0.000 1.089 217 N HN 0.272 nan 8.380 nan 0.000 0.480 218 E N 1.102 121.360 120.200 0.097 0.000 2.052 218 E HA 0.311 4.661 4.350 -0.001 0.000 0.283 218 E C -0.018 176.634 176.600 0.087 0.000 1.071 218 E CA -0.498 55.948 56.400 0.075 0.000 0.851 218 E CB 0.389 30.124 29.700 0.057 0.000 1.066 218 E HN 0.264 nan 8.360 nan 0.000 0.396 219 C N 0.000 119.342 119.300 0.071 0.000 2.653 219 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 219 C CA 0.000 59.056 59.018 0.063 0.000 1.963 219 C CB 0.000 27.785 27.740 0.074 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568