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 3hye_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.409 175.510 -0.169 0.000 1.280 2 N CA 0.000 52.731 53.050 -0.531 0.000 0.885 2 N CB 0.000 38.228 38.487 -0.431 0.000 1.341 5 R N 1.141 121.362 120.500 -0.465 0.000 2.311 5 R HA -0.372 3.968 4.340 0.000 0.000 0.255 5 R C 1.627 177.671 176.300 -0.427 0.000 1.101 5 R CA 2.913 58.545 56.100 -0.779 0.000 0.948 5 R CB -1.129 28.756 30.300 -0.692 0.000 0.943 5 R HN 0.619 nan 8.270 nan 0.000 0.448 6 N N 0.016 118.588 118.700 -0.213 0.000 2.184 6 N HA -0.182 4.558 4.740 0.000 0.000 0.190 6 N C 0.947 176.341 175.510 -0.192 0.000 1.011 6 N CA 2.208 55.170 53.050 -0.146 0.000 0.867 6 N CB -0.235 38.205 38.487 -0.079 0.000 0.993 6 N HN 0.437 nan 8.380 nan 0.000 0.433 7 N N -1.984 116.534 118.700 -0.304 0.000 2.467 7 N HA 0.001 4.741 4.740 0.000 0.000 0.184 7 N C -0.116 174.950 175.510 -0.739 0.000 1.106 7 N CA 0.282 53.011 53.050 -0.535 0.000 0.892 7 N CB 0.227 38.283 38.487 -0.719 0.000 0.969 7 N HN 0.381 nan 8.380 nan 0.000 0.454 8 Y N -0.952 119.251 120.300 -0.162 0.000 2.626 8 Y HA 0.171 4.721 4.550 0.000 0.000 0.248 8 Y C 0.212 176.095 175.900 -0.028 0.000 1.147 8 Y CA -0.538 57.512 58.100 -0.082 0.000 1.219 8 Y CB 0.376 38.792 38.460 -0.073 0.000 1.279 8 Y HN 0.047 nan 8.280 nan 0.000 0.541 9 D N -1.438 118.955 120.400 -0.013 0.000 2.538 9 D HA 0.157 4.797 4.640 0.000 0.000 0.231 9 D C 1.632 177.922 176.300 -0.017 0.000 1.229 9 D CA 0.150 54.130 54.000 -0.033 0.000 0.828 9 D CB -0.082 40.629 40.800 -0.149 0.000 1.035 9 D HN 0.241 nan 8.370 nan 0.000 0.495 10 G N 0.420 109.214 108.800 -0.011 0.000 2.511 10 G HA2 0.120 4.080 3.960 0.000 0.000 0.217 10 G HA3 0.120 4.080 3.960 0.000 0.000 0.217 10 G C -0.127 174.784 174.900 0.017 0.000 1.133 10 G CA 0.606 45.709 45.100 0.005 0.000 0.792 10 G HN 0.527 nan 8.290 nan 0.000 0.539 11 D N -4.042 116.365 120.400 0.011 0.000 2.683 11 D HA 0.228 4.868 4.640 0.000 0.000 0.246 11 D C 0.484 176.770 176.300 -0.024 0.000 1.238 11 D CA -0.383 53.623 54.000 0.010 0.000 0.759 11 D CB 0.147 41.002 40.800 0.091 0.000 1.349 11 D HN -0.148 nan 8.370 nan 0.000 0.426 12 T N -0.742 113.782 114.554 -0.050 0.000 3.007 12 T HA -0.089 4.261 4.350 0.000 0.000 0.270 12 T C 1.489 176.112 174.700 -0.129 0.000 1.107 12 T CA 0.562 62.602 62.100 -0.099 0.000 1.118 12 T CB -0.053 68.757 68.868 -0.096 0.000 0.889 12 T HN 0.306 nan 8.240 nan 0.000 0.506 13 V N 1.831 121.711 119.914 -0.056 0.000 3.646 13 V HA 0.145 4.265 4.120 0.000 0.000 0.277 13 V C 0.179 176.207 176.094 -0.109 0.000 1.274 13 V CA 0.635 62.891 62.300 -0.074 0.000 1.164 13 V CB -0.740 31.103 31.823 0.034 0.000 0.926 13 V HN 0.416 nan 8.190 nan 0.000 0.442 14 T N 0.879 115.366 114.554 -0.112 0.000 2.792 14 T HA 0.465 4.815 4.350 0.000 0.000 0.280 14 T C -0.790 173.873 174.700 -0.062 0.000 0.990 14 T CA -0.180 61.899 62.100 -0.035 0.000 0.960 14 T CB 1.114 70.022 68.868 0.066 0.000 0.939 14 T HN 0.049 nan 8.240 nan 0.000 0.439 15 F N 2.818 122.790 119.950 0.036 0.000 2.384 15 F HA 0.451 4.978 4.527 0.000 0.000 0.338 15 F C 1.382 177.155 175.800 -0.046 0.000 1.103 15 F CA -0.662 57.324 58.000 -0.022 0.000 1.157 15 F CB 1.073 40.051 39.000 -0.037 0.000 1.167 15 F HN 0.568 nan 8.300 nan 0.000 0.529 16 S N 2.858 118.621 115.700 0.104 0.000 2.645 16 S HA 0.371 4.841 4.470 0.000 0.000 0.266 16 S C -2.117 172.326 174.600 -0.263 0.000 1.258 16 S CA -1.202 56.847 58.200 -0.252 0.000 0.990 16 S CB 1.139 64.300 63.200 -0.064 0.000 0.967 16 S HN 0.384 nan 8.310 nan 0.000 0.556 17 P HA 0.107 nan 4.420 nan 0.000 0.240 17 P C 0.646 177.935 177.300 -0.018 0.000 1.186 17 P CA 0.704 63.722 63.100 -0.137 0.000 0.755 17 P CB -0.562 31.121 31.700 -0.028 0.000 0.870 18 I N -5.071 115.505 120.570 0.010 0.000 4.471 18 I HA -0.316 3.854 4.170 0.000 0.000 0.057 18 I C 1.544 177.669 176.117 0.013 0.000 0.605 18 I CA 1.015 62.318 61.300 0.005 0.000 1.033 18 I CB -2.447 35.555 38.000 0.003 0.000 0.926 18 I HN 0.221 nan 8.210 nan 0.000 0.163 19 G N 3.015 111.771 108.800 -0.074 0.000 2.352 19 G HA2 -0.332 3.628 3.960 0.000 0.000 0.295 19 G HA3 -0.332 3.628 3.960 0.000 0.000 0.295 19 G C 0.283 175.208 174.900 0.041 0.000 0.991 19 G CA 1.432 46.446 45.100 -0.142 0.000 0.796 19 G HN 0.641 nan 8.290 nan 0.000 0.511 20 R N -1.235 119.264 120.500 -0.003 0.000 2.573 20 R HA 0.716 5.056 4.340 0.000 0.000 0.272 20 R C 0.102 176.277 176.300 -0.209 0.000 1.009 20 R CA -0.849 55.140 56.100 -0.185 0.000 1.059 20 R CB 1.095 31.070 30.300 -0.541 0.000 1.112 20 R HN 0.149 nan 8.270 nan 0.000 0.517 21 L N 3.001 124.035 121.223 -0.314 0.000 2.408 21 L HA 0.275 4.615 4.340 0.000 0.000 0.257 21 L C 0.187 176.839 176.870 -0.364 0.000 1.053 21 L CA -0.343 54.319 54.840 -0.297 0.000 0.922 21 L CB 0.608 42.518 42.059 -0.249 0.000 1.261 21 L HN 0.654 nan 8.230 nan 0.000 0.458 22 F N 0.213 120.016 119.950 -0.245 0.000 2.126 22 F HA -0.220 4.307 4.527 0.000 0.000 0.299 22 F C 2.507 177.857 175.800 -0.750 0.000 1.096 22 F CA 1.314 59.020 58.000 -0.490 0.000 1.255 22 F CB -0.118 38.548 39.000 -0.556 0.000 0.997 22 F HN 0.531 nan 8.300 nan 0.000 0.479 23 Q N 0.174 119.761 119.800 -0.355 0.000 2.135 23 Q HA -0.155 4.184 4.340 0.000 0.000 0.204 23 Q C 2.589 178.508 176.000 -0.135 0.000 0.981 23 Q CA 1.397 57.043 55.803 -0.262 0.000 0.856 23 Q CB -0.864 27.796 28.738 -0.131 0.000 0.902 23 Q HN 0.321 nan 8.270 nan 0.000 0.425 24 V N 0.972 120.805 119.914 -0.136 0.000 2.358 24 V HA -0.223 3.897 4.120 0.000 0.000 0.246 24 V C 2.087 178.163 176.094 -0.030 0.000 1.047 24 V CA 1.753 64.007 62.300 -0.076 0.000 1.035 24 V CB -0.439 31.326 31.823 -0.098 0.000 0.658 24 V HN 0.379 nan 8.190 nan 0.000 0.452 25 E N -0.759 119.411 120.200 -0.050 0.000 2.110 25 E HA -0.204 4.146 4.350 0.000 0.000 0.193 25 E C 2.220 178.968 176.600 0.248 0.000 0.988 25 E CA 1.360 57.799 56.400 0.066 0.000 0.804 25 E CB -0.161 29.578 29.700 0.066 0.000 0.745 25 E HN 0.620 nan 8.360 nan 0.000 0.458 26 Y N 0.322 120.671 120.300 0.081 0.000 2.293 26 Y HA -0.057 4.493 4.550 0.000 0.000 0.291 26 Y C 2.329 178.254 175.900 0.042 0.000 1.137 26 Y CA 0.546 58.687 58.100 0.068 0.000 1.202 26 Y CB -1.026 37.474 38.460 0.068 0.000 0.990 26 Y HN 0.033 nan 8.280 nan 0.000 0.537 27 A N -0.152 122.781 122.820 0.187 0.000 1.898 27 A HA -0.126 4.194 4.320 0.000 0.000 0.216 27 A C 2.186 179.825 177.584 0.091 0.000 1.181 27 A CA 1.216 53.320 52.037 0.111 0.000 0.620 27 A CB -0.958 18.084 19.000 0.071 0.000 0.819 27 A HN 0.296 nan 8.150 nan 0.000 0.442 28 L N -0.188 121.082 121.223 0.078 0.000 2.187 28 L HA -0.146 4.194 4.340 0.000 0.000 0.213 28 L C 2.297 179.207 176.870 0.066 0.000 1.100 28 L CA 2.123 56.994 54.840 0.052 0.000 0.765 28 L CB -0.774 41.307 42.059 0.037 0.000 0.904 28 L HN 0.503 nan 8.230 nan 0.000 0.437 29 E N -0.538 119.718 120.200 0.094 0.000 2.150 29 E HA -0.110 4.240 4.350 0.000 0.000 0.193 29 E C 2.225 178.858 176.600 0.055 0.000 0.985 29 E CA 1.053 57.497 56.400 0.074 0.000 0.814 29 E CB -0.102 29.644 29.700 0.076 0.000 0.752 29 E HN 0.392 nan 8.360 nan 0.000 0.466 30 A N 0.020 122.877 122.820 0.062 0.000 2.019 30 A HA -0.111 4.209 4.320 0.000 0.000 0.219 30 A C 2.135 179.750 177.584 0.052 0.000 1.164 30 A CA 1.170 53.239 52.037 0.052 0.000 0.644 30 A CB -0.511 18.525 19.000 0.061 0.000 0.805 30 A HN 0.315 nan 8.150 nan 0.000 0.449 31 I N -0.841 119.762 120.570 0.055 0.000 2.233 31 I HA -0.190 3.980 4.170 0.000 0.000 0.243 31 I C 2.322 178.466 176.117 0.045 0.000 1.093 31 I CA 1.420 62.751 61.300 0.053 0.000 1.380 31 I CB -0.141 37.888 38.000 0.048 0.000 1.067 31 I HN 0.065 nan 8.210 nan 0.000 0.413 32 K N 0.446 120.871 120.400 0.041 0.000 2.152 32 K HA -0.238 4.082 4.320 0.000 0.000 0.206 32 K C 2.039 178.658 176.600 0.033 0.000 1.048 32 K CA 1.196 57.505 56.287 0.037 0.000 0.933 32 K CB -0.230 32.292 32.500 0.036 0.000 0.721 32 K HN 0.320 nan 8.250 nan 0.000 0.447 33 Q N -0.200 119.618 119.800 0.031 0.000 2.472 33 Q HA 0.034 4.374 4.340 0.000 0.000 0.208 33 Q C 0.282 176.299 176.000 0.028 0.000 0.958 33 Q CA 0.109 55.928 55.803 0.025 0.000 0.932 33 Q CB 0.197 28.947 28.738 0.020 0.000 1.007 33 Q HN 0.258 nan 8.270 nan 0.000 0.508 34 G N 0.278 109.099 108.800 0.035 0.000 2.476 34 G HA2 0.202 4.162 3.960 0.000 0.000 0.269 34 G HA3 0.202 4.162 3.960 0.000 0.000 0.269 34 G C -0.802 174.121 174.900 0.039 0.000 1.195 34 G CA -0.440 44.684 45.100 0.039 0.000 0.843 34 G HN 0.181 nan 8.290 nan 0.000 0.545 35 S N -0.548 115.177 115.700 0.041 0.000 2.568 35 S HA 0.078 4.548 4.470 0.000 0.000 0.282 35 S C 0.678 175.306 174.600 0.046 0.000 1.338 35 S CA -0.523 57.703 58.200 0.044 0.000 1.045 35 S CB 0.826 64.057 63.200 0.052 0.000 0.873 35 S HN 0.764 nan 8.310 nan 0.000 0.516 36 V N 4.245 124.184 119.914 0.042 0.000 2.843 36 V HA 0.517 4.637 4.120 0.000 0.000 0.305 36 V C 0.436 176.556 176.094 0.042 0.000 1.065 36 V CA 0.713 63.037 62.300 0.041 0.000 1.116 36 V CB 1.387 33.230 31.823 0.034 0.000 0.968 36 V HN 1.037 nan 8.190 nan 0.000 0.487 37 T N 4.334 118.915 114.554 0.045 0.000 2.923 37 T HA 0.639 4.989 4.350 0.000 0.000 0.311 37 T C -1.397 173.332 174.700 0.048 0.000 1.183 37 T CA -0.368 61.759 62.100 0.045 0.000 1.020 37 T CB 1.485 70.385 68.868 0.053 0.000 1.165 37 T HN 0.633 nan 8.240 nan 0.000 0.482 38 V N 1.988 121.929 119.914 0.045 0.000 2.914 38 V HA 0.966 5.085 4.120 0.000 0.000 0.314 38 V C 0.501 176.631 176.094 0.061 0.000 1.084 38 V CA -0.643 61.690 62.300 0.055 0.000 0.963 38 V CB 2.155 34.008 31.823 0.051 0.000 1.025 38 V HN 1.143 nan 8.190 nan 0.000 0.432 39 G N 2.647 111.492 108.800 0.075 0.000 2.701 39 G HA2 0.794 4.754 3.960 0.000 0.000 0.300 39 G HA3 0.794 4.754 3.960 0.000 0.000 0.300 39 G C -1.472 173.485 174.900 0.094 0.000 1.410 39 G CA -0.541 44.608 45.100 0.081 0.000 1.014 39 G HN 1.097 nan 8.290 nan 0.000 0.509 40 L N -0.048 121.233 121.223 0.098 0.000 2.582 40 L HA 0.982 5.322 4.340 0.000 0.000 0.257 40 L C -0.975 175.965 176.870 0.117 0.000 0.974 40 L CA -1.461 53.447 54.840 0.113 0.000 0.851 40 L CB 2.486 44.612 42.059 0.113 0.000 1.424 40 L HN 0.840 nan 8.230 nan 0.000 0.412 41 R N 0.538 121.120 120.500 0.136 0.000 2.774 41 R HA 0.837 5.177 4.340 0.000 0.000 0.272 41 R C -0.794 175.592 176.300 0.144 0.000 1.000 41 R CA -0.061 56.123 56.100 0.141 0.000 0.906 41 R CB 1.912 32.293 30.300 0.134 0.000 1.227 41 R HN 0.924 nan 8.270 nan 0.000 0.468 42 S N 0.263 116.047 115.700 0.141 0.000 3.339 42 S HA 0.337 4.807 4.470 0.000 0.000 0.221 42 S C 0.175 174.853 174.600 0.131 0.000 1.059 42 S CA -0.738 57.534 58.200 0.119 0.000 1.365 42 S CB 0.389 63.652 63.200 0.106 0.000 1.065 42 S HN 0.711 nan 8.310 nan 0.000 0.618 43 N N 0.748 119.524 118.700 0.127 0.000 2.220 43 N HA 0.148 4.888 4.740 0.000 0.000 0.195 43 N C 1.053 176.674 175.510 0.184 0.000 1.123 43 N CA 1.103 54.225 53.050 0.121 0.000 0.874 43 N CB 0.638 39.180 38.487 0.091 0.000 0.995 43 N HN 0.838 nan 8.380 nan 0.000 0.498 44 T N -3.091 111.592 114.554 0.214 0.000 2.978 44 T HA 0.210 4.560 4.350 0.000 0.000 0.248 44 T C 0.372 175.080 174.700 0.012 0.000 1.018 44 T CA 0.381 62.596 62.100 0.192 0.000 1.026 44 T CB 0.412 69.436 68.868 0.260 0.000 1.032 44 T HN -0.016 nan 8.240 nan 0.000 0.485 45 H N 0.511 119.620 119.070 0.064 0.000 2.941 45 H HA 0.862 5.418 4.556 0.000 0.000 0.344 45 H C -0.958 174.426 175.328 0.094 0.000 1.235 45 H CA -0.603 55.475 56.048 0.050 0.000 1.149 45 H CB 1.862 31.631 29.762 0.012 0.000 1.885 45 H HN 0.436 nan 8.280 nan 0.000 0.558 46 A N 0.871 123.824 122.820 0.220 0.000 2.455 46 A HA 0.670 4.990 4.320 0.000 0.000 0.300 46 A C -1.482 176.177 177.584 0.125 0.000 1.040 46 A CA -0.552 51.584 52.037 0.164 0.000 0.697 46 A CB 1.102 20.204 19.000 0.170 0.000 1.265 46 A HN 0.363 nan 8.150 nan 0.000 0.407 47 V N 2.538 122.509 119.914 0.094 0.000 2.735 47 V HA 0.572 4.692 4.120 0.000 0.000 0.310 47 V C -0.537 175.581 176.094 0.039 0.000 1.061 47 V CA -0.500 61.826 62.300 0.043 0.000 0.913 47 V CB 1.888 33.724 31.823 0.021 0.000 1.005 47 V HN 0.799 nan 8.190 nan 0.000 0.428 48 L N 3.912 125.137 121.223 0.004 0.000 2.356 48 L HA 0.703 5.043 4.340 0.000 0.000 0.277 48 L C -1.154 175.709 176.870 -0.013 0.000 0.996 48 L CA -0.702 54.151 54.840 0.021 0.000 0.822 48 L CB 2.125 44.215 42.059 0.053 0.000 1.256 48 L HN 0.390 nan 8.230 nan 0.000 0.413 49 V N 2.702 122.617 119.914 0.001 0.000 2.483 49 V HA 0.766 4.886 4.120 0.000 0.000 0.297 49 V C -0.195 175.903 176.094 0.006 0.000 1.027 49 V CA -0.484 61.806 62.300 -0.017 0.000 0.855 49 V CB 1.628 33.435 31.823 -0.027 0.000 0.995 49 V HN 0.821 nan 8.190 nan 0.000 0.424 50 A N 4.538 127.363 122.820 0.007 0.000 2.393 50 A HA 0.857 5.177 4.320 0.000 0.000 0.306 50 A C -1.221 176.379 177.584 0.027 0.000 1.050 50 A CA -0.660 51.393 52.037 0.026 0.000 0.724 50 A CB 1.619 20.642 19.000 0.039 0.000 1.248 50 A HN 0.840 nan 8.150 nan 0.000 0.424 51 L N 2.214 123.459 121.223 0.038 0.000 2.283 51 L HA 0.361 4.701 4.340 0.000 0.000 0.287 51 L C 0.051 176.972 176.870 0.085 0.000 1.073 51 L CA 0.137 55.007 54.840 0.050 0.000 0.822 51 L CB 0.047 42.135 42.059 0.048 0.000 1.186 51 L HN 0.609 nan 8.230 nan 0.000 0.436 52 K N 5.406 125.875 120.400 0.114 0.000 2.322 52 K HA 0.292 4.612 4.320 0.000 0.000 0.283 52 K C -0.233 176.545 176.600 0.296 0.000 1.042 52 K CA -0.387 56.010 56.287 0.183 0.000 0.958 52 K CB 1.032 33.655 32.500 0.205 0.000 0.984 52 K HN 0.545 nan 8.250 nan 0.000 0.473 53 R N 2.814 123.412 120.500 0.162 0.000 2.474 53 R HA 0.136 4.476 4.340 0.000 0.000 0.295 53 R C -0.565 175.648 176.300 -0.145 0.000 0.980 53 R CA -0.639 55.493 56.100 0.054 0.000 0.934 53 R CB 0.724 31.036 30.300 0.020 0.000 1.101 53 R HN 0.799 nan 8.270 nan 0.000 0.469 54 N N 2.905 121.347 118.700 -0.429 0.000 2.335 54 N HA 0.255 4.995 4.740 0.000 0.000 0.304 54 N C -0.316 175.013 175.510 -0.301 0.000 1.135 54 N CA -0.473 52.214 53.050 -0.605 0.000 0.817 54 N CB 1.938 39.602 38.487 -1.373 0.000 1.294 54 N HN 0.542 nan 8.380 nan 0.000 0.497 55 A N 1.551 124.243 122.820 -0.213 0.000 1.832 55 A HA 0.075 4.395 4.320 0.000 0.000 0.214 55 A C 0.134 177.651 177.584 -0.112 0.000 1.242 55 A CA 1.259 53.223 52.037 -0.123 0.000 0.603 55 A CB -0.730 18.221 19.000 -0.082 0.000 0.902 55 A HN 0.795 nan 8.150 nan 0.000 0.455 56 D N -2.637 117.701 120.400 -0.105 0.000 2.592 56 D HA 0.509 5.149 4.640 0.000 0.000 0.259 56 D C 0.094 176.344 176.300 -0.083 0.000 1.144 56 D CA -0.420 53.537 54.000 -0.072 0.000 1.080 56 D CB 0.778 41.553 40.800 -0.043 0.000 1.225 56 D HN 0.093 nan 8.370 nan 0.000 0.619 57 E N -0.426 119.751 120.200 -0.038 0.000 2.476 57 E HA 0.158 4.508 4.350 0.000 0.000 0.191 57 E C 0.411 177.016 176.600 0.008 0.000 1.064 57 E CA 0.272 56.668 56.400 -0.007 0.000 0.866 57 E CB 0.172 29.882 29.700 0.017 0.000 0.952 57 E HN 0.194 nan 8.360 nan 0.000 0.492 58 L N -0.715 120.503 121.223 -0.009 0.000 2.693 58 L HA 0.224 4.564 4.340 0.000 0.000 0.235 58 L C 0.788 177.655 176.870 -0.004 0.000 1.127 58 L CA 0.033 54.874 54.840 0.002 0.000 0.914 58 L CB 0.211 42.270 42.059 -0.001 0.000 1.193 58 L HN -0.041 nan 8.230 nan 0.000 0.502 59 S N -1.471 114.210 115.700 -0.033 0.000 2.745 59 S HA 0.690 5.160 4.470 0.000 0.000 0.292 59 S C 0.415 174.992 174.600 -0.039 0.000 1.133 59 S CA -0.130 58.043 58.200 -0.045 0.000 0.998 59 S CB 1.580 64.730 63.200 -0.083 0.000 1.087 59 S HN 0.196 nan 8.310 nan 0.000 0.551 64 Q N 4.406 124.261 119.800 0.092 0.000 2.308 64 Q HA 0.043 4.383 4.340 0.000 0.000 0.313 64 Q C 0.088 176.138 176.000 0.083 0.000 1.075 64 Q CA 0.008 55.853 55.803 0.070 0.000 0.995 64 Q CB 0.646 29.407 28.738 0.037 0.000 1.107 64 Q HN 0.616 nan 8.270 nan 0.000 0.380 65 K N 3.653 124.095 120.400 0.070 0.000 2.489 65 K HA -0.018 4.302 4.320 0.000 0.000 0.278 65 K C -0.290 176.346 176.600 0.059 0.000 1.000 65 K CA 0.229 56.554 56.287 0.063 0.000 1.012 65 K CB 0.750 33.282 32.500 0.053 0.000 0.903 65 K HN 0.490 nan 8.250 nan 0.000 0.485 66 K N 2.677 123.112 120.400 0.060 0.000 2.438 66 K HA 0.226 4.546 4.320 0.000 0.000 0.206 66 K C -0.298 176.340 176.600 0.063 0.000 1.081 66 K CA -0.167 56.155 56.287 0.059 0.000 1.053 66 K CB 0.390 32.927 32.500 0.061 0.000 0.908 66 K HN 0.562 nan 8.250 nan 0.000 0.556 67 I N 1.683 122.294 120.570 0.068 0.000 2.436 67 I HA 0.360 4.530 4.170 0.000 0.000 0.289 67 I C -0.638 175.543 176.117 0.108 0.000 1.010 67 I CA -0.719 60.642 61.300 0.102 0.000 1.098 67 I CB 1.702 39.766 38.000 0.107 0.000 1.266 67 I HN -0.151 nan 8.210 nan 0.000 0.434 68 I N 5.937 126.563 120.570 0.094 0.000 2.465 68 I HA 0.362 4.532 4.170 0.000 0.000 0.291 68 I C -0.261 175.813 176.117 -0.071 0.000 1.014 68 I CA -0.779 60.539 61.300 0.029 0.000 1.093 68 I CB 1.850 39.837 38.000 -0.022 0.000 1.267 68 I HN 0.461 nan 8.210 nan 0.000 0.431 69 K N 4.714 125.070 120.400 -0.074 0.000 2.258 69 K HA 0.328 4.648 4.320 0.000 0.000 0.284 69 K C -0.041 176.367 176.600 -0.320 0.000 1.051 69 K CA -0.420 55.654 56.287 -0.356 0.000 0.923 69 K CB 1.187 33.680 32.500 -0.011 0.000 1.046 69 K HN 0.820 nan 8.250 nan 0.000 0.474 70 C N 2.906 121.932 119.300 -0.458 0.000 2.791 70 C HA 0.268 4.728 4.460 0.000 0.000 0.288 70 C C 0.396 175.252 174.990 -0.224 0.000 1.271 70 C CA -0.141 58.700 59.018 -0.294 0.000 1.726 70 C CB -0.466 27.087 27.740 -0.313 0.000 2.145 70 C HN 0.909 nan 8.230 nan 0.000 0.572 71 D N -1.352 118.893 120.400 -0.258 0.000 2.738 71 D HA 0.100 4.740 4.640 0.000 0.000 0.308 71 D C -0.004 176.271 176.300 -0.041 0.000 1.311 71 D CA -0.319 53.624 54.000 -0.094 0.000 0.799 71 D CB 0.599 41.392 40.800 -0.011 0.000 1.332 71 D HN -0.221 nan 8.370 nan 0.000 0.441 72 E N -0.572 119.693 120.200 0.109 0.000 2.338 72 E HA -0.127 4.223 4.350 0.000 0.000 0.197 72 E C 0.815 177.549 176.600 0.222 0.000 1.007 72 E CA 1.054 57.544 56.400 0.150 0.000 0.849 72 E CB -0.322 29.458 29.700 0.133 0.000 0.774 72 E HN 0.569 nan 8.360 nan 0.000 0.506 73 H N -2.791 116.310 119.070 0.051 0.000 2.785 73 H HA 0.539 5.095 4.556 0.000 0.000 0.268 73 H C 0.401 175.767 175.328 0.064 0.000 1.153 73 H CA -0.366 55.741 56.048 0.099 0.000 1.111 73 H CB 0.464 30.281 29.762 0.092 0.000 1.633 73 H HN -0.127 nan 8.280 nan 0.000 0.576 74 M N 0.808 120.128 119.600 -0.467 0.000 2.465 74 M HA 0.558 5.038 4.480 0.000 0.000 0.284 74 M C -1.617 174.119 176.300 -0.940 0.000 1.212 74 M CA -0.430 54.529 55.300 -0.568 0.000 0.910 74 M CB 2.539 34.719 32.600 -0.699 0.000 1.725 74 M HN 0.471 nan 8.290 nan 0.000 0.477 75 G N 2.667 110.940 108.800 -0.879 0.000 2.559 75 G HA2 0.701 4.661 3.960 0.000 0.000 0.291 75 G HA3 0.701 4.661 3.960 0.000 0.000 0.291 75 G C -2.303 172.427 174.900 -0.284 0.000 1.424 75 G CA -0.749 43.664 45.100 -1.145 0.000 0.786 75 G HN 1.037 nan 8.290 nan 0.000 0.485 76 L N -1.944 119.220 121.223 -0.098 0.000 2.600 76 L HA 0.966 5.306 4.340 0.000 0.000 0.257 76 L C -0.658 176.261 176.870 0.082 0.000 1.048 76 L CA -0.930 53.922 54.840 0.020 0.000 0.869 76 L CB 1.772 43.797 42.059 -0.056 0.000 1.482 76 L HN 0.983 nan 8.230 nan 0.000 0.408 77 S N 1.274 117.020 115.700 0.077 0.000 2.536 77 S HA 0.820 5.290 4.470 0.000 0.000 0.298 77 S C -0.639 174.001 174.600 0.066 0.000 1.083 77 S CA -0.736 57.510 58.200 0.076 0.000 0.995 77 S CB 1.830 65.077 63.200 0.079 0.000 1.058 77 S HN 0.868 nan 8.310 nan 0.000 0.488 78 L N -0.448 120.813 121.223 0.063 0.000 2.319 78 L HA 1.069 5.409 4.340 0.000 0.000 0.267 78 L C -0.524 176.389 176.870 0.072 0.000 1.011 78 L CA -1.141 53.740 54.840 0.069 0.000 0.818 78 L CB 1.558 43.652 42.059 0.058 0.000 1.316 78 L HN 0.973 nan 8.230 nan 0.000 0.432 79 A N 0.953 123.821 122.820 0.081 0.000 2.547 79 A HA 0.868 5.188 4.320 0.000 0.000 0.279 79 A C 0.021 177.651 177.584 0.076 0.000 1.088 79 A CA 0.302 52.381 52.037 0.071 0.000 0.796 79 A CB 0.345 19.386 19.000 0.067 0.000 1.308 79 A HN 1.878 nan 8.150 nan 0.000 0.415 80 G N 0.559 109.399 108.800 0.067 0.000 2.217 80 G HA2 0.160 4.120 3.960 0.000 0.000 0.173 80 G HA3 0.160 4.120 3.960 0.000 0.000 0.173 80 G C -0.844 174.095 174.900 0.066 0.000 1.324 80 G CA -0.547 44.594 45.100 0.068 0.000 1.225 80 G HN 1.075 nan 8.290 nan 0.000 0.494 81 L N 1.976 123.245 121.223 0.076 0.000 2.530 81 L HA 0.409 4.749 4.340 0.000 0.000 0.273 81 L C 2.117 179.030 176.870 0.072 0.000 1.141 81 L CA 0.260 55.141 54.840 0.068 0.000 0.905 81 L CB 0.924 43.027 42.059 0.074 0.000 1.202 81 L HN 0.905 nan 8.230 nan 0.000 0.473 82 A N 6.204 129.056 122.820 0.054 0.000 1.908 82 A HA -0.080 4.240 4.320 0.000 0.000 0.218 82 A C -0.229 177.387 177.584 0.052 0.000 1.181 82 A CA 1.354 53.421 52.037 0.050 0.000 0.627 82 A CB -1.273 17.750 19.000 0.038 0.000 0.818 82 A HN 0.634 nan 8.150 nan 0.000 0.445 83 P HA -0.129 nan 4.420 nan 0.000 0.216 83 P C 0.397 177.744 177.300 0.079 0.000 1.150 83 P CA 1.524 64.654 63.100 0.051 0.000 0.837 83 P CB -0.110 31.613 31.700 0.038 0.000 0.786 84 D N -1.086 119.381 120.400 0.112 0.000 2.219 84 D HA -0.080 4.560 4.640 0.000 0.000 0.205 84 D C 1.960 178.343 176.300 0.138 0.000 0.970 84 D CA 1.252 55.374 54.000 0.204 0.000 0.851 84 D CB -0.708 40.260 40.800 0.281 0.000 0.943 84 D HN 0.071 nan 8.370 nan 0.000 0.488 85 A N 0.563 123.432 122.820 0.081 0.000 1.929 85 A HA -0.139 4.181 4.320 0.000 0.000 0.216 85 A C 2.151 179.737 177.584 0.003 0.000 1.176 85 A CA 1.324 53.377 52.037 0.026 0.000 0.628 85 A CB -0.406 18.615 19.000 0.035 0.000 0.816 85 A HN 0.126 nan 8.150 nan 0.000 0.444 86 R N -0.279 120.237 120.500 0.027 0.000 2.073 86 R HA -0.105 4.235 4.340 0.000 0.000 0.234 86 R C 1.894 178.208 176.300 0.023 0.000 1.134 86 R CA 1.890 58.002 56.100 0.020 0.000 0.952 86 R CB -0.462 29.855 30.300 0.029 0.000 0.850 86 R HN 0.266 nan 8.270 nan 0.000 0.433 87 V N 1.364 121.309 119.914 0.052 0.000 2.261 87 V HA -0.260 3.860 4.120 0.000 0.000 0.246 87 V C 2.394 178.504 176.094 0.027 0.000 1.047 87 V CA 1.863 64.206 62.300 0.072 0.000 1.015 87 V CB -0.413 31.507 31.823 0.162 0.000 0.642 87 V HN 0.349 nan 8.190 nan 0.000 0.446 88 L N 0.703 121.890 121.223 -0.060 0.000 2.056 88 L HA -0.146 4.194 4.340 0.000 0.000 0.207 88 L C 2.710 179.519 176.870 -0.101 0.000 1.078 88 L CA 1.838 56.568 54.840 -0.183 0.000 0.749 88 L CB -0.715 41.099 42.059 -0.409 0.000 0.901 88 L HN 0.558 nan 8.230 nan 0.000 0.433 89 S N -0.929 114.715 115.700 -0.093 0.000 2.406 89 S HA -0.189 4.281 4.470 0.000 0.000 0.228 89 S C 1.817 176.380 174.600 -0.063 0.000 1.020 89 S CA 1.121 59.264 58.200 -0.096 0.000 0.965 89 S CB -0.566 62.583 63.200 -0.085 0.000 0.798 89 S HN 0.448 nan 8.310 nan 0.000 0.488 90 N N 0.474 119.164 118.700 -0.017 0.000 2.244 90 N HA -0.152 4.588 4.740 0.000 0.000 0.183 90 N C 1.641 177.163 175.510 0.022 0.000 1.016 90 N CA 1.333 54.384 53.050 0.001 0.000 0.866 90 N CB -0.326 38.175 38.487 0.024 0.000 0.980 90 N HN 0.682 nan 8.380 nan 0.000 0.430 91 Y N 0.836 121.086 120.300 -0.083 0.000 2.242 91 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 91 Y C 2.241 178.084 175.900 -0.094 0.000 1.137 91 Y CA 0.817 58.866 58.100 -0.084 0.000 1.181 91 Y CB -0.214 38.182 38.460 -0.106 0.000 0.989 91 Y HN 0.004 nan 8.280 nan 0.000 0.527 92 L N 0.934 122.049 121.223 -0.180 0.000 2.093 92 L HA -0.093 4.247 4.340 0.000 0.000 0.208 92 L C 2.317 179.052 176.870 -0.225 0.000 1.085 92 L CA 1.526 56.206 54.840 -0.266 0.000 0.755 92 L CB -0.644 41.300 42.059 -0.192 0.000 0.904 92 L HN 0.120 nan 8.230 nan 0.000 0.435 93 R N -1.080 119.326 120.500 -0.158 0.000 2.081 93 R HA -0.165 4.175 4.340 0.000 0.000 0.235 93 R C 2.209 178.450 176.300 -0.099 0.000 1.131 93 R CA 1.790 57.820 56.100 -0.116 0.000 0.960 93 R CB -0.289 29.963 30.300 -0.080 0.000 0.856 93 R HN 0.550 nan 8.270 nan 0.000 0.436 94 Q N -0.083 119.644 119.800 -0.121 0.000 2.046 94 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 94 Q C 2.194 178.131 176.000 -0.105 0.000 0.975 94 Q CA 0.940 56.689 55.803 -0.090 0.000 0.836 94 Q CB 0.010 28.694 28.738 -0.090 0.000 0.896 94 Q HN 0.248 nan 8.270 nan 0.000 0.428 95 Q N 0.196 119.835 119.800 -0.268 0.000 2.096 95 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 95 Q C 2.265 178.240 176.000 -0.043 0.000 0.982 95 Q CA 1.166 56.835 55.803 -0.224 0.000 0.850 95 Q CB -0.731 27.750 28.738 -0.429 0.000 0.901 95 Q HN 0.436 nan 8.270 nan 0.000 0.422 96 C N 0.740 120.003 119.300 -0.062 0.000 2.432 96 C HA -0.111 4.349 4.460 0.000 0.000 0.277 96 C C 2.571 177.594 174.990 0.054 0.000 1.249 96 C CA 0.720 59.749 59.018 0.018 0.000 1.725 96 C CB -1.331 26.410 27.740 0.000 0.000 2.028 96 C HN 0.631 nan 8.230 nan 0.000 0.477 97 N N -1.055 117.664 118.700 0.032 0.000 2.104 97 N HA -0.220 4.520 4.740 0.000 0.000 0.190 97 N C 1.778 177.332 175.510 0.073 0.000 1.024 97 N CA 1.478 54.552 53.050 0.040 0.000 0.853 97 N CB -0.249 38.254 38.487 0.026 0.000 1.008 97 N HN 0.657 nan 8.380 nan 0.000 0.424 98 Y N 1.304 121.594 120.300 -0.018 0.000 2.145 98 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 98 Y C 2.879 178.819 175.900 0.067 0.000 1.145 98 Y CA 1.827 59.932 58.100 0.008 0.000 1.148 98 Y CB -0.780 37.683 38.460 0.005 0.000 0.981 98 Y HN -0.020 nan 8.280 nan 0.000 0.507 99 S N -0.941 114.894 115.700 0.224 0.000 2.374 99 S HA -0.235 4.235 4.470 0.000 0.000 0.227 99 S C 2.231 176.892 174.600 0.101 0.000 1.037 99 S CA 1.850 60.175 58.200 0.208 0.000 1.024 99 S CB -0.623 62.662 63.200 0.142 0.000 0.861 99 S HN 0.599 nan 8.310 nan 0.000 0.456 100 S N 1.313 117.032 115.700 0.032 0.000 2.345 100 S HA 0.074 4.544 4.470 0.000 0.000 0.220 100 S C 1.832 176.396 174.600 -0.061 0.000 1.031 100 S CA 1.355 59.551 58.200 -0.008 0.000 0.996 100 S CB -0.508 62.688 63.200 -0.007 0.000 0.882 100 S HN 0.467 nan 8.310 nan 0.000 0.445 101 L N 1.006 122.166 121.223 -0.106 0.000 2.017 101 L HA -0.083 4.257 4.340 0.000 0.000 0.208 101 L C 2.311 179.019 176.870 -0.269 0.000 1.073 101 L CA 0.976 55.719 54.840 -0.162 0.000 0.745 101 L CB -0.686 41.281 42.059 -0.154 0.000 0.894 101 L HN 0.195 nan 8.230 nan 0.000 0.432 102 V N -1.445 118.201 119.914 -0.447 0.000 2.446 102 V HA -0.139 3.981 4.120 0.000 0.000 0.244 102 V C 1.613 177.277 176.094 -0.718 0.000 1.039 102 V CA 1.551 63.432 62.300 -0.698 0.000 1.045 102 V CB -0.276 30.842 31.823 -1.174 0.000 0.681 102 V HN 0.266 nan 8.190 nan 0.000 0.459 103 F N -0.622 119.222 119.950 -0.176 0.000 2.678 103 F HA 0.345 4.872 4.527 0.000 0.000 0.305 103 F C 1.189 176.940 175.800 -0.082 0.000 1.090 103 F CA 0.172 58.110 58.000 -0.102 0.000 1.272 103 F CB -0.502 38.455 39.000 -0.072 0.000 1.060 103 F HN 0.182 nan 8.300 nan 0.000 0.576 104 N N 1.769 120.490 118.700 0.035 0.000 2.727 104 N HA -0.264 4.476 4.740 0.000 0.000 0.249 104 N C 0.016 175.542 175.510 0.026 0.000 1.048 104 N CA 0.072 53.127 53.050 0.008 0.000 0.714 104 N CB -0.337 38.145 38.487 -0.007 0.000 0.959 104 N HN 0.398 nan 8.380 nan 0.000 0.544 105 R N 1.131 121.659 120.500 0.047 0.000 2.628 105 R HA 0.308 4.648 4.340 0.000 0.000 0.288 105 R C -0.945 175.335 176.300 -0.033 0.000 0.980 105 R CA -0.728 55.377 56.100 0.008 0.000 0.891 105 R CB 1.033 31.352 30.300 0.031 0.000 1.188 105 R HN 0.066 nan 8.270 nan 0.000 0.450 106 K N 3.078 123.409 120.400 -0.116 0.000 2.298 106 K HA 0.113 4.433 4.320 0.000 0.000 0.280 106 K C -0.246 176.286 176.600 -0.113 0.000 1.032 106 K CA -0.534 55.611 56.287 -0.237 0.000 0.958 106 K CB 0.761 32.918 32.500 -0.572 0.000 0.978 106 K HN 0.315 nan 8.250 nan 0.000 0.472 107 L N 2.949 124.193 121.223 0.034 0.000 2.410 107 L HA 0.107 4.447 4.340 0.000 0.000 0.273 107 L C -0.276 176.667 176.870 0.122 0.000 1.144 107 L CA 0.471 55.360 54.840 0.082 0.000 0.863 107 L CB 0.347 42.457 42.059 0.084 0.000 1.140 107 L HN 0.743 nan 8.230 nan 0.000 0.463 108 A N 4.771 127.593 122.820 0.004 0.000 2.488 108 A HA 0.254 4.574 4.320 0.000 0.000 0.249 108 A C 1.293 178.812 177.584 -0.108 0.000 1.083 108 A CA -0.046 51.958 52.037 -0.055 0.000 0.768 108 A CB 0.265 19.207 19.000 -0.096 0.000 1.017 108 A HN 0.794 nan 8.150 nan 0.000 0.496 109 V N 2.409 122.215 119.914 -0.181 0.000 2.469 109 V HA -0.265 3.855 4.120 0.000 0.000 0.251 109 V C 2.404 178.330 176.094 -0.280 0.000 1.064 109 V CA 2.535 64.698 62.300 -0.228 0.000 1.066 109 V CB -0.983 30.681 31.823 -0.265 0.000 0.667 109 V HN 1.101 nan 8.190 nan 0.000 0.461 110 E N 0.393 120.381 120.200 -0.352 0.000 2.106 110 E HA -0.266 4.084 4.350 0.000 0.000 0.192 110 E C 2.340 178.697 176.600 -0.404 0.000 0.984 110 E CA 1.274 57.447 56.400 -0.378 0.000 0.806 110 E CB -0.074 29.443 29.700 -0.306 0.000 0.750 110 E HN 0.500 nan 8.360 nan 0.000 0.458 111 R N 0.183 120.573 120.500 -0.183 0.000 2.092 111 R HA -0.029 4.311 4.340 0.000 0.000 0.231 111 R C 2.115 178.382 176.300 -0.056 0.000 1.119 111 R CA 1.405 57.483 56.100 -0.036 0.000 0.970 111 R CB -0.389 29.905 30.300 -0.011 0.000 0.864 111 R HN 0.222 nan 8.270 nan 0.000 0.440 112 A N -0.203 122.553 122.820 -0.108 0.000 1.933 112 A HA -0.034 4.286 4.320 0.000 0.000 0.218 112 A C 2.318 179.846 177.584 -0.093 0.000 1.175 112 A CA 1.607 53.582 52.037 -0.103 0.000 0.628 112 A CB -1.252 17.666 19.000 -0.136 0.000 0.814 112 A HN 0.551 nan 8.150 nan 0.000 0.444 113 G N -1.326 107.382 108.800 -0.154 0.000 2.402 113 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 113 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 113 G C 1.476 176.356 174.900 -0.034 0.000 1.162 113 G CA 1.070 46.096 45.100 -0.123 0.000 0.777 113 G HN 0.633 nan 8.290 nan 0.000 0.539 114 H N 0.454 119.526 119.070 0.004 0.000 2.387 114 H HA 0.060 4.616 4.556 0.000 0.000 0.299 114 H C 2.723 178.074 175.328 0.038 0.000 1.090 114 H CA 0.892 56.950 56.048 0.017 0.000 1.332 114 H CB -0.392 29.368 29.762 -0.003 0.000 1.386 114 H HN 0.279 nan 8.280 nan 0.000 0.516 115 L N -0.020 121.301 121.223 0.163 0.000 2.056 115 L HA -0.138 4.202 4.340 0.000 0.000 0.207 115 L C 2.625 179.609 176.870 0.191 0.000 1.078 115 L CA 0.663 55.610 54.840 0.177 0.000 0.749 115 L CB -0.420 41.724 42.059 0.143 0.000 0.901 115 L HN 0.142 nan 8.230 nan 0.000 0.433 116 L N -0.822 120.465 121.223 0.107 0.000 2.056 116 L HA -0.273 4.067 4.340 0.000 0.000 0.207 116 L C 2.955 179.897 176.870 0.119 0.000 1.078 116 L CA 1.226 56.061 54.840 -0.008 0.000 0.749 116 L CB -0.580 41.358 42.059 -0.203 0.000 0.901 116 L HN 0.509 nan 8.230 nan 0.000 0.433 117 C N 0.573 119.989 119.300 0.193 0.000 2.393 117 C HA -0.223 4.237 4.460 0.000 0.000 0.276 117 C C 2.448 177.515 174.990 0.129 0.000 1.215 117 C CA 1.515 60.655 59.018 0.203 0.000 1.743 117 C CB -0.747 27.092 27.740 0.166 0.000 2.044 117 C HN 0.541 nan 8.230 nan 0.000 0.464 118 D N 0.188 120.645 120.400 0.095 0.000 2.144 118 D HA -0.119 4.521 4.640 0.000 0.000 0.199 118 D C 2.256 178.563 176.300 0.013 0.000 0.984 118 D CA 1.123 55.155 54.000 0.052 0.000 0.834 118 D CB -0.531 40.299 40.800 0.049 0.000 0.955 118 D HN 0.648 nan 8.370 nan 0.000 0.465 119 K N 0.509 120.881 120.400 -0.045 0.000 2.057 119 K HA -0.048 4.272 4.320 0.000 0.000 0.206 119 K C 1.963 178.557 176.600 -0.010 0.000 1.050 119 K CA 1.052 57.242 56.287 -0.162 0.000 0.935 119 K CB 0.034 32.242 32.500 -0.486 0.000 0.715 119 K HN 0.019 nan 8.250 nan 0.000 0.439 120 A N 1.048 123.899 122.820 0.052 0.000 1.969 120 A HA -0.167 4.153 4.320 0.000 0.000 0.218 120 A C 2.059 179.743 177.584 0.166 0.000 1.169 120 A CA 1.091 53.250 52.037 0.204 0.000 0.635 120 A CB -0.442 18.737 19.000 0.298 0.000 0.810 120 A HN 0.349 nan 8.150 nan 0.000 0.445 121 Q N 0.450 120.306 119.800 0.093 0.000 2.124 121 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 121 Q C 1.721 177.743 176.000 0.037 0.000 0.977 121 Q CA 1.810 57.644 55.803 0.053 0.000 0.850 121 Q CB -0.207 28.554 28.738 0.038 0.000 0.901 121 Q HN 0.722 nan 8.270 nan 0.000 0.429 122 K N 0.187 120.611 120.400 0.039 0.000 2.209 122 K HA -0.054 4.266 4.320 0.000 0.000 0.204 122 K C 1.301 177.909 176.600 0.012 0.000 1.048 122 K CA 1.009 57.308 56.287 0.019 0.000 0.940 122 K CB -0.017 32.489 32.500 0.009 0.000 0.729 122 K HN 0.266 nan 8.250 nan 0.000 0.451 123 N N 0.694 119.417 118.700 0.038 0.000 2.322 123 N HA -0.024 4.716 4.740 0.000 0.000 0.216 123 N C 0.485 175.980 175.510 -0.025 0.000 1.144 123 N CA 0.772 53.817 53.050 -0.009 0.000 0.830 123 N CB 0.697 39.168 38.487 -0.026 0.000 1.034 123 N HN 0.282 nan 8.380 nan 0.000 0.484 124 T N -4.193 110.347 114.554 -0.023 0.000 3.087 124 T HA 0.113 4.463 4.350 0.000 0.000 0.283 124 T C 1.084 175.731 174.700 -0.089 0.000 0.956 124 T CA -0.248 61.817 62.100 -0.059 0.000 0.894 124 T CB 0.517 69.355 68.868 -0.050 0.000 1.160 124 T HN -0.019 nan 8.240 nan 0.000 0.532 125 Q N 0.347 120.112 119.800 -0.058 0.000 2.185 125 Q HA 0.442 4.782 4.340 0.000 0.000 0.234 125 Q C -0.459 175.524 176.000 -0.028 0.000 0.819 125 Q CA -0.122 55.646 55.803 -0.059 0.000 0.961 125 Q CB 1.006 29.725 28.738 -0.030 0.000 1.140 125 Q HN 0.363 nan 8.270 nan 0.000 0.492 126 S N -0.119 115.573 115.700 -0.015 0.000 2.532 126 S HA 0.333 4.803 4.470 0.000 0.000 0.301 126 S C -1.376 173.255 174.600 0.053 0.000 1.083 126 S CA -0.583 57.631 58.200 0.022 0.000 1.025 126 S CB 1.005 64.212 63.200 0.011 0.000 1.056 126 S HN 0.278 nan 8.310 nan 0.000 0.494 127 Y N 1.546 121.817 120.300 -0.049 0.000 2.379 127 Y HA 0.457 5.007 4.550 0.000 0.000 0.337 127 Y C 1.338 177.210 175.900 -0.045 0.000 1.238 127 Y CA 1.401 59.473 58.100 -0.047 0.000 1.405 127 Y CB 0.282 38.720 38.460 -0.037 0.000 1.310 127 Y HN 0.911 nan 8.280 nan 0.000 0.569 128 G N 2.295 110.653 108.800 -0.738 0.000 2.383 128 G HA2 -0.262 3.698 3.960 0.000 0.000 0.229 128 G HA3 -0.262 3.698 3.960 0.000 0.000 0.229 128 G C 0.627 175.347 174.900 -0.299 0.000 1.089 128 G CA 0.162 44.930 45.100 -0.555 0.000 0.640 128 G HN 1.268 nan 8.290 nan 0.000 0.510 129 G N 0.086 108.762 108.800 -0.207 0.000 2.535 129 G HA2 0.730 4.690 3.960 0.000 0.000 0.282 129 G HA3 0.730 4.690 3.960 0.000 0.000 0.282 129 G C 0.049 174.849 174.900 -0.167 0.000 1.350 129 G CA 0.218 45.215 45.100 -0.172 0.000 1.039 129 G HN 1.316 nan 8.290 nan 0.000 0.509 130 R N -1.219 119.174 120.500 -0.178 0.000 2.707 130 R HA 0.551 4.891 4.340 0.000 0.000 0.272 130 R C -3.218 172.972 176.300 -0.182 0.000 1.011 130 R CA -1.561 54.448 56.100 -0.152 0.000 0.893 130 R CB 1.352 31.571 30.300 -0.135 0.000 1.233 130 R HN 0.254 nan 8.270 nan 0.000 0.464 131 P HA 0.085 nan 4.420 nan 0.000 0.272 131 P C -1.144 176.118 177.300 -0.064 0.000 1.240 131 P CA -0.245 62.826 63.100 -0.049 0.000 0.791 131 P CB 0.231 31.929 31.700 -0.003 0.000 0.978 132 Y N -0.395 119.928 120.300 0.038 0.000 2.336 132 Y HA 0.397 4.947 4.550 -0.000 0.000 0.331 132 Y C 1.765 177.704 175.900 0.064 0.000 1.211 132 Y CA 0.518 58.658 58.100 0.067 0.000 1.346 132 Y CB 0.265 38.807 38.460 0.138 0.000 1.271 132 Y HN 0.393 nan 8.280 nan 0.000 0.538 133 G N 1.973 110.889 108.800 0.194 0.000 4.420 133 G HA2 0.438 4.398 3.960 0.000 0.000 0.299 133 G HA3 0.438 4.398 3.960 0.000 0.000 0.299 133 G C -1.360 173.628 174.900 0.146 0.000 1.343 133 G CA -0.129 45.052 45.100 0.135 0.000 1.272 133 G HN 0.483 nan 8.290 nan 0.000 0.610 134 V N -0.267 119.765 119.914 0.195 0.000 3.048 134 V HA 0.867 4.987 4.120 0.000 0.000 0.303 134 V C -0.080 176.147 176.094 0.221 0.000 1.214 134 V CA -0.285 62.124 62.300 0.182 0.000 0.984 134 V CB 2.260 34.192 31.823 0.181 0.000 1.054 134 V HN 0.446 nan 8.190 nan 0.000 0.430 135 G N 4.595 113.497 108.800 0.171 0.000 2.400 135 G HA2 0.756 4.716 3.960 0.000 0.000 0.333 135 G HA3 0.756 4.716 3.960 0.000 0.000 0.333 135 G C -1.551 173.489 174.900 0.233 0.000 1.143 135 G CA -0.650 44.559 45.100 0.182 0.000 0.914 135 G HN 0.788 nan 8.290 nan 0.000 0.480 136 L N 0.795 122.212 121.223 0.325 0.000 2.422 136 L HA 0.513 4.853 4.340 0.000 0.000 0.264 136 L C -0.644 176.322 176.870 0.160 0.000 0.984 136 L CA -0.745 54.216 54.840 0.202 0.000 0.819 136 L CB 2.514 44.638 42.059 0.109 0.000 1.330 136 L HN 0.215 nan 8.230 nan 0.000 0.410 137 L N 3.921 125.203 121.223 0.099 0.000 2.319 137 L HA 0.541 4.881 4.340 0.000 0.000 0.281 137 L C -0.995 175.913 176.870 0.065 0.000 1.005 137 L CA -0.519 54.373 54.840 0.085 0.000 0.828 137 L CB 1.778 43.887 42.059 0.083 0.000 1.227 137 L HN 0.420 nan 8.230 nan 0.000 0.415 138 I N 5.050 125.649 120.570 0.047 0.000 2.377 138 I HA 0.445 4.615 4.170 0.000 0.000 0.293 138 I C 0.134 176.280 176.117 0.048 0.000 0.987 138 I CA -0.267 61.042 61.300 0.014 0.000 1.185 138 I CB 1.613 39.587 38.000 -0.044 0.000 1.341 138 I HN 0.404 nan 8.210 nan 0.000 0.455 139 I N 2.156 122.775 120.570 0.082 0.000 2.740 139 I HA 1.066 5.236 4.170 0.000 0.000 0.303 139 I C -0.221 175.971 176.117 0.125 0.000 1.044 139 I CA -0.489 60.892 61.300 0.135 0.000 1.064 139 I CB 2.347 40.461 38.000 0.191 0.000 1.249 139 I HN 0.645 nan 8.210 nan 0.000 0.433 140 G N 2.714 111.614 108.800 0.167 0.000 2.519 140 G HA2 0.406 4.366 3.960 0.000 0.000 0.292 140 G HA3 0.406 4.366 3.960 0.000 0.000 0.292 140 G C -2.710 172.361 174.900 0.284 0.000 1.507 140 G CA -0.578 44.620 45.100 0.163 0.000 0.806 140 G HN 0.717 nan 8.290 nan 0.000 0.523 141 Y N 2.238 122.643 120.300 0.175 0.000 2.345 141 Y HA 0.531 5.081 4.550 -0.000 0.000 0.331 141 Y C -0.323 175.711 175.900 0.223 0.000 0.959 141 Y CA -0.622 57.575 58.100 0.160 0.000 1.204 141 Y CB 1.226 39.728 38.460 0.071 0.000 1.135 141 Y HN 0.840 nan 8.280 nan 0.000 0.477 142 D N 2.262 122.622 120.400 -0.067 0.000 2.723 142 D HA 0.247 4.887 4.640 0.000 0.000 0.247 142 D C 0.278 176.471 176.300 -0.178 0.000 1.134 142 D CA -0.637 53.349 54.000 -0.023 0.000 1.099 142 D CB 0.652 41.489 40.800 0.062 0.000 1.287 142 D HN 0.306 nan 8.370 nan 0.000 0.634 143 K N -0.904 119.441 120.400 -0.091 0.000 2.585 143 K HA -0.001 4.319 4.320 0.000 0.000 0.194 143 K C 0.606 177.157 176.600 -0.080 0.000 1.037 143 K CA 0.972 57.208 56.287 -0.084 0.000 0.964 143 K CB -0.207 32.261 32.500 -0.053 0.000 0.787 143 K HN 0.460 nan 8.250 nan 0.000 0.488 144 S N -1.273 114.393 115.700 -0.057 0.000 2.855 144 S HA 0.349 4.819 4.470 0.000 0.000 0.249 144 S C 0.521 175.040 174.600 -0.135 0.000 1.033 144 S CA -0.131 58.060 58.200 -0.014 0.000 1.038 144 S CB 0.814 64.073 63.200 0.098 0.000 0.960 144 S HN 0.393 nan 8.310 nan 0.000 0.548 145 G N 1.378 109.929 108.800 -0.416 0.000 2.508 145 G HA2 0.265 4.225 3.960 0.000 0.000 0.220 145 G HA3 0.265 4.225 3.960 0.000 0.000 0.220 145 G C -0.016 174.452 174.900 -0.719 0.000 1.287 145 G CA -0.402 44.292 45.100 -0.677 0.000 0.916 145 G HN 1.466 nan 8.290 nan 0.000 0.574 146 A N 0.321 122.934 122.820 -0.344 0.000 2.340 146 A HA 0.737 5.057 4.320 0.000 0.000 0.268 146 A C 0.088 177.393 177.584 -0.465 0.000 1.100 146 A CA 0.220 52.197 52.037 -0.100 0.000 0.803 146 A CB 0.344 19.423 19.000 0.130 0.000 1.043 146 A HN 1.104 nan 8.150 nan 0.000 0.488 147 H N 0.365 119.471 119.070 0.061 0.000 3.012 147 H HA 0.580 5.136 4.556 0.000 0.000 0.367 147 H C -1.746 173.601 175.328 0.031 0.000 1.211 147 H CA -0.574 55.483 56.048 0.014 0.000 1.139 147 H CB 1.776 31.523 29.762 -0.025 0.000 1.838 147 H HN 0.585 nan 8.280 nan 0.000 0.550 148 L N 2.593 123.897 121.223 0.135 0.000 2.436 148 L HA 0.482 4.822 4.340 0.000 0.000 0.268 148 L C -1.977 174.924 176.870 0.051 0.000 0.974 148 L CA -0.539 54.354 54.840 0.088 0.000 0.826 148 L CB 1.579 43.684 42.059 0.078 0.000 1.291 148 L HN 0.350 nan 8.230 nan 0.000 0.406 149 L N 3.557 124.807 121.223 0.044 0.000 2.370 149 L HA 0.624 4.964 4.340 0.000 0.000 0.266 149 L C -0.569 176.334 176.870 0.055 0.000 1.002 149 L CA -0.278 54.578 54.840 0.028 0.000 0.818 149 L CB 2.044 44.105 42.059 0.002 0.000 1.325 149 L HN 0.699 nan 8.230 nan 0.000 0.418 150 E N 1.859 122.094 120.200 0.058 0.000 2.165 150 E HA 0.331 4.681 4.350 0.000 0.000 0.266 150 E C -1.834 174.832 176.600 0.110 0.000 0.889 150 E CA -0.580 55.867 56.400 0.078 0.000 0.756 150 E CB 1.318 31.045 29.700 0.045 0.000 1.131 150 E HN 0.405 nan 8.360 nan 0.000 0.411 151 F N 4.483 124.426 119.950 -0.011 0.000 2.411 151 F HA 0.371 4.898 4.527 0.000 0.000 0.352 151 F C -0.821 174.975 175.800 -0.006 0.000 1.123 151 F CA -0.513 57.476 58.000 -0.018 0.000 1.044 151 F CB 1.125 40.104 39.000 -0.035 0.000 1.135 151 F HN 0.312 nan 8.300 nan 0.000 0.461 152 Q N 7.393 126.709 119.800 -0.807 0.000 2.312 152 Q HA 0.319 4.659 4.340 0.000 0.000 0.263 152 Q C -2.046 173.354 176.000 -0.999 0.000 0.995 152 Q CA -2.331 53.071 55.803 -0.669 0.000 0.853 152 Q CB 1.826 30.382 28.738 -0.303 0.000 1.300 152 Q HN 0.428 nan 8.270 nan 0.000 0.448 153 P HA -0.183 nan 4.420 nan 0.000 0.222 153 P C 0.999 178.196 177.300 -0.171 0.000 1.142 153 P CA 1.455 64.389 63.100 -0.276 0.000 0.788 153 P CB 0.312 31.997 31.700 -0.025 0.000 0.767 154 S N -2.272 113.306 115.700 -0.203 0.000 2.507 154 S HA 0.086 4.556 4.470 0.000 0.000 0.235 154 S C 1.788 176.326 174.600 -0.104 0.000 0.988 154 S CA 0.907 59.037 58.200 -0.117 0.000 0.944 154 S CB -1.162 61.975 63.200 -0.105 0.000 0.762 154 S HN 0.301 nan 8.310 nan 0.000 0.526 155 G N 1.087 109.773 108.800 -0.190 0.000 2.195 155 G HA2 -0.205 3.755 3.960 0.000 0.000 0.224 155 G HA3 -0.205 3.755 3.960 0.000 0.000 0.224 155 G C -0.231 174.628 174.900 -0.069 0.000 0.990 155 G CA -0.229 44.825 45.100 -0.077 0.000 0.639 155 G HN 0.490 nan 8.290 nan 0.000 0.514 156 N N 0.845 119.464 118.700 -0.134 0.000 2.420 156 N HA 0.428 5.168 4.740 0.000 0.000 0.262 156 N C -0.249 175.217 175.510 -0.074 0.000 1.144 156 N CA 0.334 53.339 53.050 -0.075 0.000 0.952 156 N CB 1.921 40.364 38.487 -0.073 0.000 1.081 156 N HN 0.159 nan 8.380 nan 0.000 0.480 157 V N 2.256 122.177 119.914 0.013 0.000 2.555 157 V HA 0.475 4.595 4.120 0.000 0.000 0.302 157 V C 0.167 176.272 176.094 0.018 0.000 1.038 157 V CA -0.459 61.870 62.300 0.048 0.000 0.887 157 V CB 2.069 33.957 31.823 0.109 0.000 0.991 157 V HN 0.574 nan 8.190 nan 0.000 0.434 158 T N 3.426 117.986 114.554 0.010 0.000 2.912 158 T HA 0.411 4.761 4.350 0.000 0.000 0.299 158 T C -0.777 173.913 174.700 -0.017 0.000 1.052 158 T CA -0.558 61.538 62.100 -0.006 0.000 0.996 158 T CB 2.101 70.965 68.868 -0.006 0.000 1.070 158 T HN 0.767 nan 8.240 nan 0.000 0.465 159 E N 2.608 122.785 120.200 -0.038 0.000 2.174 159 E HA 0.628 4.978 4.350 0.000 0.000 0.282 159 E C -1.053 175.489 176.600 -0.098 0.000 0.992 159 E CA -0.491 55.877 56.400 -0.054 0.000 0.803 159 E CB 0.525 30.190 29.700 -0.058 0.000 1.090 159 E HN 0.443 nan 8.360 nan 0.000 0.396 160 L N 2.843 124.006 121.223 -0.099 0.000 2.301 160 L HA 0.351 4.691 4.340 0.000 0.000 0.249 160 L C -0.147 176.620 176.870 -0.172 0.000 1.069 160 L CA -0.976 53.779 54.840 -0.143 0.000 0.865 160 L CB 0.637 42.686 42.059 -0.017 0.000 1.467 160 L HN 0.590 nan 8.230 nan 0.000 0.419 161 Y N -0.100 120.222 120.300 0.036 0.000 2.448 161 Y HA 0.421 4.971 4.550 0.000 0.000 0.289 161 Y C 1.153 177.078 175.900 0.041 0.000 1.114 161 Y CA 0.426 58.545 58.100 0.033 0.000 1.235 161 Y CB 0.500 38.972 38.460 0.020 0.000 1.045 161 Y HN 0.601 nan 8.280 nan 0.000 0.554 162 G N -1.836 107.072 108.800 0.180 0.000 2.547 162 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 162 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 162 G C -1.309 173.654 174.900 0.106 0.000 1.471 162 G CA -0.066 45.114 45.100 0.133 0.000 0.798 162 G HN -0.075 nan 8.290 nan 0.000 0.504 163 T N -1.840 112.771 114.554 0.096 0.000 2.642 163 T HA 0.793 5.143 4.350 0.000 0.000 0.301 163 T C -1.665 173.083 174.700 0.079 0.000 1.802 163 T CA 0.754 62.903 62.100 0.082 0.000 0.965 163 T CB 0.941 69.849 68.868 0.066 0.000 1.846 163 T HN 2.429 nan 8.240 nan 0.000 0.495 164 A N 1.200 124.062 122.820 0.070 0.000 2.574 164 A HA 0.878 5.198 4.320 0.000 0.000 0.297 164 A C -1.261 176.356 177.584 0.055 0.000 1.062 164 A CA -0.658 51.418 52.037 0.064 0.000 0.686 164 A CB 1.057 20.097 19.000 0.065 0.000 1.285 164 A HN 1.364 nan 8.150 nan 0.000 0.403 165 I N -1.408 119.194 120.570 0.054 0.000 2.969 165 I HA 0.972 5.142 4.170 0.000 0.000 0.307 165 I C 0.262 176.408 176.117 0.048 0.000 1.149 165 I CA -0.403 60.927 61.300 0.049 0.000 1.008 165 I CB 2.140 40.172 38.000 0.053 0.000 1.232 165 I HN 2.031 nan 8.210 nan 0.000 0.435 166 G N 2.037 110.864 108.800 0.044 0.000 2.422 166 G HA2 0.362 4.322 3.960 0.000 0.000 0.607 166 G HA3 0.362 4.322 3.960 0.000 0.000 0.607 166 G C -0.628 174.294 174.900 0.037 0.000 1.270 166 G CA -0.406 44.720 45.100 0.042 0.000 0.992 166 G HN 1.514 nan 8.290 nan 0.000 0.499 167 A N -0.174 122.667 122.820 0.035 0.000 2.492 167 A HA 0.634 4.954 4.320 0.000 0.000 0.254 167 A C 1.474 179.076 177.584 0.030 0.000 1.091 167 A CA 1.439 53.494 52.037 0.031 0.000 0.768 167 A CB -0.402 18.614 19.000 0.028 0.000 1.028 167 A HN 1.972 nan 8.150 nan 0.000 0.498 168 R N 0.974 121.491 120.500 0.029 0.000 3.951 168 R HA -0.230 4.110 4.340 0.000 0.000 0.352 168 R C 1.442 177.761 176.300 0.032 0.000 1.178 168 R CA 1.015 57.132 56.100 0.028 0.000 0.949 168 R CB -2.652 27.662 30.300 0.024 0.000 1.452 168 R HN 1.107 nan 8.270 nan 0.000 0.540 169 S N -0.023 115.698 115.700 0.036 0.000 2.419 169 S HA -0.271 4.199 4.470 0.000 0.000 0.235 169 S C 1.740 176.368 174.600 0.047 0.000 1.019 169 S CA 1.323 59.547 58.200 0.041 0.000 0.982 169 S CB -0.009 63.217 63.200 0.043 0.000 0.789 169 S HN 0.393 nan 8.310 nan 0.000 0.490 170 Q N 2.147 121.973 119.800 0.043 0.000 2.234 170 Q HA 0.028 4.368 4.340 0.000 0.000 0.206 170 Q C 1.907 177.940 176.000 0.055 0.000 0.980 170 Q CA 1.777 57.608 55.803 0.047 0.000 0.869 170 Q CB -1.307 27.454 28.738 0.040 0.000 0.912 170 Q HN 0.648 nan 8.270 nan 0.000 0.436 171 G N -0.193 108.637 108.800 0.051 0.000 2.464 171 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 171 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 171 G C 1.472 176.425 174.900 0.088 0.000 1.218 171 G CA 1.102 46.236 45.100 0.057 0.000 0.794 171 G HN 0.527 nan 8.290 nan 0.000 0.542 172 A N 0.524 123.388 122.820 0.073 0.000 1.948 172 A HA -0.096 4.224 4.320 0.000 0.000 0.220 172 A C 2.232 179.919 177.584 0.172 0.000 1.177 172 A CA 2.301 54.402 52.037 0.107 0.000 0.636 172 A CB -0.444 18.595 19.000 0.064 0.000 0.815 172 A HN 0.420 nan 8.150 nan 0.000 0.449 173 K N -1.214 119.257 120.400 0.117 0.000 2.097 173 K HA -0.105 4.215 4.320 0.000 0.000 0.205 173 K C 1.969 178.628 176.600 0.099 0.000 1.050 173 K CA 1.710 58.059 56.287 0.103 0.000 0.938 173 K CB -0.208 32.337 32.500 0.074 0.000 0.718 173 K HN 0.470 nan 8.250 nan 0.000 0.442 174 T N -0.080 114.535 114.554 0.100 0.000 2.857 174 T HA -0.146 4.204 4.350 0.000 0.000 0.266 174 T C 1.346 176.098 174.700 0.086 0.000 1.048 174 T CA 1.141 63.288 62.100 0.078 0.000 1.139 174 T CB -0.345 68.566 68.868 0.072 0.000 0.874 174 T HN 0.355 nan 8.240 nan 0.000 0.455 175 Y N 1.902 122.215 120.300 0.022 0.000 2.097 175 Y HA -0.101 4.449 4.550 0.000 0.000 0.282 175 Y C 1.941 177.854 175.900 0.021 0.000 1.152 175 Y CA 1.232 59.344 58.100 0.019 0.000 1.136 175 Y CB -0.570 37.901 38.460 0.020 0.000 0.975 175 Y HN 0.102 nan 8.280 nan 0.000 0.498 176 L N 0.288 121.510 121.223 -0.001 0.000 2.046 176 L HA -0.207 4.133 4.340 0.000 0.000 0.208 176 L C 2.523 179.329 176.870 -0.106 0.000 1.077 176 L CA 1.895 56.684 54.840 -0.086 0.000 0.747 176 L CB -0.585 41.534 42.059 0.099 0.000 0.896 176 L HN 0.304 nan 8.230 nan 0.000 0.432 177 E N -0.407 119.770 120.200 -0.039 0.000 2.333 177 E HA -0.212 4.138 4.350 0.000 0.000 0.198 177 E C 2.286 178.843 176.600 -0.072 0.000 1.007 177 E CA 0.539 56.924 56.400 -0.026 0.000 0.845 177 E CB 0.232 29.937 29.700 0.009 0.000 0.766 177 E HN 0.195 nan 8.360 nan 0.000 0.507 178 R N -0.609 119.810 120.500 -0.134 0.000 2.103 178 R HA 0.054 4.394 4.340 0.000 0.000 0.212 178 R C 1.731 177.903 176.300 -0.212 0.000 1.107 178 R CA 1.271 57.281 56.100 -0.150 0.000 1.025 178 R CB -0.343 29.871 30.300 -0.142 0.000 0.929 178 R HN 0.075 nan 8.270 nan 0.000 0.456 179 T N 2.479 116.811 114.554 -0.370 0.000 3.163 179 T HA -0.028 4.322 4.350 0.000 0.000 0.260 179 T C 1.028 175.602 174.700 -0.210 0.000 1.156 179 T CA -0.154 61.730 62.100 -0.361 0.000 1.072 179 T CB -0.334 68.144 68.868 -0.650 0.000 0.937 179 T HN -0.022 nan 8.240 nan 0.000 0.528 184 G N 1.916 110.757 108.800 0.068 0.000 2.168 184 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 184 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 184 G C 0.215 175.084 174.900 -0.052 0.000 0.977 184 G CA 0.587 45.712 45.100 0.041 0.000 0.659 184 G HN 0.613 nan 8.290 nan 0.000 0.533 185 N N 0.202 118.821 118.700 -0.135 0.000 2.727 185 N HA 0.369 5.109 4.740 0.000 0.000 0.252 185 N C -0.867 174.510 175.510 -0.221 0.000 1.283 185 N CA -1.363 51.603 53.050 -0.140 0.000 0.782 185 N CB 1.473 39.920 38.487 -0.066 0.000 1.199 185 N HN 0.021 nan 8.380 nan 0.000 0.520 186 P HA -0.190 nan 4.420 nan 0.000 0.213 186 P C 0.432 177.687 177.300 -0.075 0.000 1.170 186 P CA 1.337 64.255 63.100 -0.304 0.000 0.902 186 P CB 0.329 31.889 31.700 -0.233 0.000 0.789 187 D N -0.248 120.153 120.400 0.002 0.000 2.172 187 D HA -0.182 4.458 4.640 0.000 0.000 0.196 187 D C 1.940 178.310 176.300 0.116 0.000 0.999 187 D CA 1.101 55.180 54.000 0.133 0.000 0.856 187 D CB -0.224 40.600 40.800 0.039 0.000 0.934 187 D HN 0.263 nan 8.370 nan 0.000 0.453 188 E N 0.606 120.822 120.200 0.026 0.000 2.072 188 E HA -0.037 4.313 4.350 0.000 0.000 0.190 188 E C 2.410 179.031 176.600 0.034 0.000 0.982 188 E CA -0.017 56.399 56.400 0.027 0.000 0.803 188 E CB -0.331 29.368 29.700 -0.001 0.000 0.755 188 E HN 0.337 nan 8.360 nan 0.000 0.453 189 L N 0.623 121.847 121.223 0.002 0.000 2.046 189 L HA -0.145 4.195 4.340 0.000 0.000 0.208 189 L C 2.375 179.257 176.870 0.020 0.000 1.077 189 L CA 0.890 55.736 54.840 0.011 0.000 0.747 189 L CB -0.199 41.852 42.059 -0.013 0.000 0.896 189 L HN 0.123 nan 8.230 nan 0.000 0.432 190 I N -0.293 120.277 120.570 0.001 0.000 2.179 190 I HA -0.353 3.817 4.170 0.000 0.000 0.242 190 I C 2.498 178.607 176.117 -0.013 0.000 1.088 190 I CA 1.402 62.656 61.300 -0.077 0.000 1.357 190 I CB -0.351 37.484 38.000 -0.275 0.000 1.051 190 I HN 0.223 nan 8.210 nan 0.000 0.409 191 K N 0.921 121.395 120.400 0.122 0.000 2.063 191 K HA -0.186 4.134 4.320 0.000 0.000 0.208 191 K C 2.252 178.900 176.600 0.080 0.000 1.048 191 K CA 1.602 57.976 56.287 0.145 0.000 0.928 191 K CB -0.281 32.304 32.500 0.142 0.000 0.713 191 K HN 0.334 nan 8.250 nan 0.000 0.442 192 A N 1.004 123.876 122.820 0.086 0.000 1.933 192 A HA -0.108 4.212 4.320 0.000 0.000 0.218 192 A C 2.375 180.034 177.584 0.124 0.000 1.175 192 A CA 1.970 54.086 52.037 0.130 0.000 0.628 192 A CB -1.067 18.009 19.000 0.125 0.000 0.814 192 A HN 0.451 nan 8.150 nan 0.000 0.444 193 G N -0.654 108.186 108.800 0.066 0.000 2.402 193 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 193 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 193 G C 1.459 176.353 174.900 -0.009 0.000 1.162 193 G CA 1.170 46.295 45.100 0.042 0.000 0.777 193 G HN 0.329 nan 8.290 nan 0.000 0.539 194 V N 0.643 120.541 119.914 -0.027 0.000 2.515 194 V HA -0.133 3.987 4.120 0.000 0.000 0.250 194 V C 2.492 178.533 176.094 -0.088 0.000 1.058 194 V CA 2.084 64.358 62.300 -0.044 0.000 1.064 194 V CB -0.285 31.532 31.823 -0.009 0.000 0.675 194 V HN 0.542 nan 8.190 nan 0.000 0.461 195 E N 0.216 120.347 120.200 -0.115 0.000 2.152 195 E HA -0.142 4.208 4.350 0.000 0.000 0.192 195 E C 2.216 178.453 176.600 -0.605 0.000 0.983 195 E CA 1.074 57.313 56.400 -0.269 0.000 0.818 195 E CB -0.149 29.440 29.700 -0.186 0.000 0.758 195 E HN 0.591 nan 8.360 nan 0.000 0.467 196 A N 0.909 123.423 122.820 -0.510 0.000 1.929 196 A HA -0.077 4.243 4.320 0.000 0.000 0.216 196 A C 2.144 179.606 177.584 -0.204 0.000 1.176 196 A CA 0.712 52.463 52.037 -0.476 0.000 0.628 196 A CB -0.415 18.647 19.000 0.103 0.000 0.816 196 A HN 0.416 nan 8.150 nan 0.000 0.444 197 I N 0.670 121.169 120.570 -0.118 0.000 2.315 197 I HA -0.203 3.967 4.170 0.000 0.000 0.248 197 I C 2.377 178.452 176.117 -0.070 0.000 1.117 197 I CA 1.622 62.887 61.300 -0.059 0.000 1.404 197 I CB 0.016 37.997 38.000 -0.032 0.000 1.071 197 I HN 0.435 nan 8.210 nan 0.000 0.419 198 S N -0.463 115.173 115.700 -0.106 0.000 2.507 198 S HA -0.192 4.278 4.470 0.000 0.000 0.235 198 S C 1.694 176.242 174.600 -0.087 0.000 0.988 198 S CA 0.513 58.662 58.200 -0.084 0.000 0.944 198 S CB -0.258 62.889 63.200 -0.089 0.000 0.762 198 S HN 0.433 nan 8.310 nan 0.000 0.526 199 Q N 1.214 120.939 119.800 -0.125 0.000 2.482 199 Q HA 0.259 4.599 4.340 0.000 0.000 0.209 199 Q C 1.002 176.986 176.000 -0.026 0.000 0.961 199 Q CA 0.446 56.198 55.803 -0.086 0.000 0.945 199 Q CB -0.185 28.488 28.738 -0.109 0.000 1.012 199 Q HN 0.536 nan 8.270 nan 0.000 0.515 200 S N -1.230 114.457 115.700 -0.021 0.000 2.701 200 S HA 0.301 4.771 4.470 0.000 0.000 0.242 200 S C 0.107 174.710 174.600 0.004 0.000 1.025 200 S CA -0.349 57.853 58.200 0.002 0.000 1.016 200 S CB 0.529 63.736 63.200 0.012 0.000 0.977 200 S HN 0.204 nan 8.310 nan 0.000 0.546 201 L N 1.122 122.342 121.223 -0.005 0.000 2.470 201 L HA 0.451 4.791 4.340 0.000 0.000 0.243 201 L C 1.460 178.334 176.870 0.007 0.000 1.227 201 L CA 0.078 54.919 54.840 0.002 0.000 0.824 201 L CB 0.335 42.391 42.059 -0.005 0.000 1.175 201 L HN 0.197 nan 8.230 nan 0.000 0.503 202 R N -0.991 119.515 120.500 0.010 0.000 2.145 202 R HA -0.109 4.231 4.340 0.000 0.000 0.029 202 R C 1.082 177.390 176.300 0.014 0.000 0.820 202 R CA 0.581 56.688 56.100 0.011 0.000 3.384 202 R CB -0.797 29.511 30.300 0.013 0.000 0.869 202 R HN 0.727 nan 8.270 nan 0.000 0.563 203 D N 0.757 121.168 120.400 0.018 0.000 2.088 203 D HA -0.125 4.515 4.640 0.000 0.000 0.196 203 D C 0.464 176.778 176.300 0.023 0.000 0.983 203 D CA 2.089 56.102 54.000 0.022 0.000 0.846 203 D CB 0.195 41.011 40.800 0.027 0.000 0.992 203 D HN 0.497 nan 8.370 nan 0.000 0.448 211 S N 4.737 120.428 115.700 -0.015 0.000 2.614 211 S HA 0.906 5.376 4.470 0.000 0.000 0.288 211 S C -1.254 173.333 174.600 -0.022 0.000 1.137 211 S CA -0.574 57.624 58.200 -0.005 0.000 0.992 211 S CB 0.707 63.915 63.200 0.013 0.000 1.026 211 S HN 0.514 nan 8.310 nan 0.000 0.486 212 I N 2.858 123.412 120.570 -0.026 0.000 2.785 212 I HA 0.810 4.980 4.170 0.000 0.000 0.302 212 I C -0.220 175.834 176.117 -0.104 0.000 1.069 212 I CA -0.949 60.316 61.300 -0.059 0.000 1.045 212 I CB 1.865 39.804 38.000 -0.102 0.000 1.236 212 I HN 0.740 nan 8.210 nan 0.000 0.429 213 A N 5.754 128.471 122.820 -0.171 0.000 2.520 213 A HA 0.863 5.183 4.320 0.000 0.000 0.298 213 A C -1.504 175.871 177.584 -0.348 0.000 1.051 213 A CA -0.465 51.333 52.037 -0.398 0.000 0.690 213 A CB 2.382 21.088 19.000 -0.490 0.000 1.281 213 A HN 0.732 nan 8.150 nan 0.000 0.402 214 I N 1.371 121.678 120.570 -0.438 0.000 2.894 214 I HA 0.803 4.973 4.170 0.000 0.000 0.302 214 I C -1.686 174.305 176.117 -0.210 0.000 1.188 214 I CA -0.987 60.196 61.300 -0.195 0.000 1.014 214 I CB 2.164 40.176 38.000 0.020 0.000 1.242 214 I HN 0.717 nan 8.210 nan 0.000 0.430 215 V N 5.605 125.511 119.914 -0.013 0.000 3.012 215 V HA 1.027 5.147 4.120 0.000 0.000 0.307 215 V C -0.610 175.462 176.094 -0.036 0.000 1.166 215 V CA 0.506 62.836 62.300 0.050 0.000 0.974 215 V CB 1.805 33.778 31.823 0.250 0.000 1.040 215 V HN 1.079 nan 8.190 nan 0.000 0.428 216 G N 3.396 112.053 108.800 -0.239 0.000 2.342 216 G HA2 0.285 4.245 3.960 0.000 0.000 0.297 216 G HA3 0.285 4.245 3.960 0.000 0.000 0.297 216 G C -0.066 174.154 174.900 -1.132 0.000 1.313 216 G CA 0.080 44.711 45.100 -0.782 0.000 0.830 216 G HN 0.957 nan 8.290 nan 0.000 0.506 217 K N -1.035 118.339 120.400 -1.710 0.000 2.037 217 K HA -0.253 4.067 4.320 0.000 0.000 0.229 217 K C 0.516 176.821 176.600 -0.492 0.000 1.040 217 K CA 2.681 58.278 56.287 -1.150 0.000 0.981 217 K CB -0.073 32.102 32.500 -0.543 0.000 0.749 217 K HN 0.350 nan 8.250 nan 0.000 0.451 218 D N -0.611 119.593 120.400 -0.326 0.000 2.696 218 D HA 0.152 4.792 4.640 0.000 0.000 0.269 218 D C -1.192 175.051 176.300 -0.094 0.000 1.319 218 D CA 0.111 54.029 54.000 -0.137 0.000 0.826 218 D CB 1.262 42.025 40.800 -0.062 0.000 1.086 218 D HN 0.072 nan 8.370 nan 0.000 0.481 219 T N 2.245 116.710 114.554 -0.149 0.000 2.864 219 T HA 0.354 4.704 4.350 0.000 0.000 0.299 219 T C -2.699 171.990 174.700 -0.019 0.000 1.011 219 T CA -1.403 60.663 62.100 -0.056 0.000 0.975 219 T CB 2.566 71.415 68.868 -0.032 0.000 0.962 219 T HN -0.078 nan 8.240 nan 0.000 0.448 220 P HA 0.205 nan 4.420 nan 0.000 0.276 220 P C -0.039 177.316 177.300 0.093 0.000 1.230 220 P CA -0.651 62.498 63.100 0.081 0.000 0.776 220 P CB 0.531 32.275 31.700 0.073 0.000 0.888 221 F N 4.227 124.173 119.950 -0.006 0.000 2.512 221 F HA -0.015 4.512 4.527 0.000 0.000 0.406 221 F C 0.174 175.924 175.800 -0.084 0.000 0.990 221 F CA 1.300 59.278 58.000 -0.038 0.000 1.137 221 F CB -0.191 38.785 39.000 -0.039 0.000 0.960 221 F HN 0.324 nan 8.300 nan 0.000 0.533 222 T N 4.842 119.094 114.554 -0.503 0.000 2.909 222 T HA 0.688 5.038 4.350 0.000 0.000 0.299 222 T C -0.770 173.445 174.700 -0.807 0.000 1.073 222 T CA -0.972 60.835 62.100 -0.490 0.000 0.999 222 T CB 1.753 70.376 68.868 -0.408 0.000 1.098 222 T HN 0.318 nan 8.240 nan 0.000 0.477 223 I N 2.226 122.434 120.570 -0.603 0.000 2.392 223 I HA 0.499 4.669 4.170 0.000 0.000 0.295 223 I C -1.089 174.703 176.117 -0.543 0.000 0.985 223 I CA -1.009 59.983 61.300 -0.512 0.000 1.221 223 I CB 0.997 38.884 38.000 -0.188 0.000 1.366 223 I HN 0.610 nan 8.210 nan 0.000 0.467 224 Y N 3.872 124.120 120.300 -0.087 0.000 2.331 224 Y HA 0.587 5.137 4.550 0.000 0.000 0.334 224 Y C -0.369 175.505 175.900 -0.044 0.000 0.960 224 Y CA -1.058 57.010 58.100 -0.054 0.000 1.130 224 Y CB 1.326 39.749 38.460 -0.062 0.000 1.164 224 Y HN 0.446 nan 8.280 nan 0.000 0.458 225 D N 1.364 121.841 120.400 0.128 0.000 2.819 225 D HA 0.511 5.151 4.640 0.000 0.000 0.232 225 D C 0.500 176.832 176.300 0.053 0.000 1.160 225 D CA 0.405 54.443 54.000 0.063 0.000 0.858 225 D CB 2.597 43.419 40.800 0.037 0.000 1.610 225 D HN 0.734 nan 8.370 nan 0.000 0.481 226 G N 2.712 111.523 108.800 0.020 0.000 2.550 226 G HA2 -0.376 3.584 3.960 0.000 0.000 0.277 226 G HA3 -0.376 3.584 3.960 0.000 0.000 0.277 226 G C 1.038 175.949 174.900 0.019 0.000 1.190 226 G CA 0.943 46.046 45.100 0.005 0.000 0.971 226 G HN 0.517 nan 8.290 nan 0.000 0.559 227 E N 0.109 120.318 120.200 0.014 0.000 2.164 227 E HA -0.112 4.238 4.350 0.000 0.000 0.206 227 E C 2.719 179.331 176.600 0.019 0.000 1.032 227 E CA 3.136 59.543 56.400 0.011 0.000 0.832 227 E CB -1.074 28.632 29.700 0.010 0.000 0.742 227 E HN 1.585 nan 8.360 nan 0.000 0.460 228 A N 0.657 123.501 122.820 0.041 0.000 2.178 228 A HA -0.027 4.293 4.320 0.000 0.000 0.218 228 A C 2.186 179.803 177.584 0.054 0.000 1.157 228 A CA 1.440 53.501 52.037 0.040 0.000 0.689 228 A CB -0.484 18.589 19.000 0.121 0.000 0.787 228 A HN 0.334 nan 8.150 nan 0.000 0.465 229 V N -4.756 115.212 119.914 0.090 0.000 3.578 229 V HA 0.487 4.607 4.120 0.000 0.000 0.290 229 V C 2.010 178.209 176.094 0.175 0.000 1.376 229 V CA 0.649 63.050 62.300 0.169 0.000 1.083 229 V CB -0.670 31.201 31.823 0.080 0.000 0.911 229 V HN 0.369 nan 8.190 nan 0.000 0.433 230 A N 2.752 125.611 122.820 0.065 0.000 1.903 230 A HA -0.242 4.078 4.320 0.000 0.000 0.219 230 A C 2.082 179.654 177.584 -0.020 0.000 1.191 230 A CA 2.421 54.467 52.037 0.015 0.000 0.638 230 A CB -0.643 18.348 19.000 -0.015 0.000 0.823 230 A HN 0.703 nan 8.150 nan 0.000 0.451 231 K N -0.948 119.393 120.400 -0.097 0.000 2.687 231 K HA -0.084 4.236 4.320 0.000 0.000 0.197 231 K C -0.013 176.300 176.600 -0.479 0.000 1.018 231 K CA 1.058 57.171 56.287 -0.291 0.000 1.035 231 K CB -0.575 31.679 32.500 -0.410 0.000 0.834 231 K HN 0.656 nan 8.250 nan 0.000 0.496 232 Y N -0.284 119.980 120.300 -0.061 0.000 2.499 232 Y HA 0.278 4.828 4.550 0.000 0.000 0.253 232 Y C 0.944 176.818 175.900 -0.044 0.000 1.105 232 Y CA -0.862 57.206 58.100 -0.052 0.000 1.240 232 Y CB 0.629 39.057 38.460 -0.052 0.000 1.289 232 Y HN -0.119 nan 8.280 nan 0.000 0.534 233 I N 0.000 120.617 120.570 0.078 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.319 61.300 0.032 0.000 1.566 233 I CB 0.000 38.007 38.000 0.011 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494