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 1n8r_1_X DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.180 176.300 -0.199 0.000 1.140 1 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.172 0.000 1.302 2 H N 1.678 120.729 119.070 -0.031 0.000 2.573 2 H HA 0.838 5.394 4.556 -0.000 0.000 0.351 2 H C -0.039 175.297 175.328 0.012 0.000 1.163 2 H CA -0.632 55.436 56.048 0.033 0.000 1.205 2 H CB 1.984 31.815 29.762 0.116 0.000 1.605 2 H HN 0.759 nan 8.280 nan 0.000 0.525 3 A N 3.414 126.344 122.820 0.184 0.000 2.274 3 A HA 0.370 4.690 4.320 -0.000 0.000 0.309 3 A C -0.770 176.873 177.584 0.098 0.000 1.226 3 A CA -0.514 51.574 52.037 0.085 0.000 0.853 3 A CB 0.225 19.249 19.000 0.040 0.000 1.146 3 A HN 0.565 nan 8.150 nan 0.000 0.518 4 L N 3.840 125.107 121.223 0.073 0.000 2.313 4 L HA 0.564 4.904 4.340 -0.000 0.000 0.283 4 L C -1.215 175.693 176.870 0.064 0.000 1.013 4 L CA -0.615 54.275 54.840 0.082 0.000 0.816 4 L CB 1.788 43.882 42.059 0.058 0.000 1.236 4 L HN 0.460 nan 8.230 nan 0.000 0.419 5 V N 4.411 124.363 119.914 0.063 0.000 2.409 5 V HA 0.200 4.320 4.120 -0.000 0.000 0.290 5 V C -0.038 176.105 176.094 0.081 0.000 1.017 5 V CA -0.641 61.697 62.300 0.063 0.000 0.841 5 V CB 1.664 33.504 31.823 0.029 0.000 1.003 5 V HN 0.778 nan 8.190 nan 0.000 0.426 6 Q N 4.243 124.103 119.800 0.099 0.000 2.271 6 Q HA 0.309 4.649 4.340 -0.000 0.000 0.273 6 Q C -0.074 175.990 176.000 0.107 0.000 1.051 6 Q CA 0.243 56.109 55.803 0.104 0.000 0.901 6 Q CB 0.795 29.585 28.738 0.086 0.000 1.174 6 Q HN 0.808 nan 8.270 nan 0.000 0.385 7 L N 3.245 124.532 121.223 0.106 0.000 2.731 7 L HA 0.340 4.680 4.340 -0.000 0.000 0.240 7 L C 0.336 177.273 176.870 0.111 0.000 1.120 7 L CA -0.018 54.878 54.840 0.093 0.000 0.913 7 L CB 0.376 42.439 42.059 0.006 0.000 1.213 7 L HN 0.569 nan 8.230 nan 0.000 0.515 8 R N -0.311 120.277 120.500 0.147 0.000 2.670 8 R HA 0.508 4.848 4.340 -0.000 0.000 0.289 8 R C 0.125 176.509 176.300 0.140 0.000 0.965 8 R CA -0.558 55.647 56.100 0.175 0.000 0.899 8 R CB 1.828 32.302 30.300 0.290 0.000 1.173 8 R HN -0.035 nan 8.270 nan 0.000 0.456 9 G N 0.487 109.344 108.800 0.095 0.000 2.683 9 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.260 9 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.260 9 G C 0.634 175.523 174.900 -0.018 0.000 1.238 9 G CA -0.270 44.851 45.100 0.036 0.000 0.934 9 G HN 0.837 nan 8.290 nan 0.000 0.534 10 E N -1.386 118.783 120.200 -0.051 0.000 2.122 10 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 10 E C 0.749 177.292 176.600 -0.095 0.000 0.977 10 E CA -0.019 56.319 56.400 -0.102 0.000 0.820 10 E CB -0.272 29.373 29.700 -0.092 0.000 0.770 10 E HN 0.133 nan 8.360 nan 0.000 0.462 11 V N 3.576 123.458 119.914 -0.053 0.000 2.583 11 V HA -0.167 3.953 4.120 -0.000 0.000 0.302 11 V C 0.228 176.290 176.094 -0.054 0.000 1.033 11 V CA 0.965 63.238 62.300 -0.045 0.000 1.194 11 V CB -0.702 31.109 31.823 -0.021 0.000 0.879 11 V HN 0.513 nan 8.190 nan 0.000 0.482 12 N N 0.584 119.239 118.700 -0.076 0.000 2.965 12 N HA -0.204 4.536 4.740 -0.000 0.000 0.232 12 N C 0.090 175.499 175.510 -0.169 0.000 0.913 12 N CA 1.727 54.718 53.050 -0.098 0.000 0.981 12 N CB -0.915 37.540 38.487 -0.053 0.000 1.077 12 N HN 0.922 nan 8.380 nan 0.000 0.589 13 M N 0.298 119.770 119.600 -0.213 0.000 2.249 13 M HA 0.329 4.809 4.480 -0.000 0.000 0.351 13 M C 0.302 176.409 176.300 -0.322 0.000 1.180 13 M CA -0.336 54.740 55.300 -0.374 0.000 1.127 13 M CB 0.835 32.993 32.600 -0.736 0.000 1.546 13 M HN -0.037 nan 8.290 nan 0.000 0.461 14 H N 2.817 121.784 119.070 -0.171 0.000 3.115 14 H HA -0.036 4.520 4.556 -0.000 0.000 0.324 14 H C 0.818 176.064 175.328 -0.135 0.000 1.007 14 H CA 0.887 56.869 56.048 -0.110 0.000 1.385 14 H CB 0.517 30.242 29.762 -0.062 0.000 1.351 14 H HN 0.860 nan 8.280 nan 0.000 0.592 15 T N 1.916 116.497 114.554 0.044 0.000 2.746 15 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 15 T C 1.497 176.183 174.700 -0.024 0.000 1.039 15 T CA 1.570 63.661 62.100 -0.015 0.000 1.142 15 T CB -0.099 68.766 68.868 -0.006 0.000 0.866 15 T HN 0.706 nan 8.240 nan 0.000 0.444 16 D N 1.029 121.428 120.400 -0.003 0.000 2.310 16 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 16 D C 1.799 178.075 176.300 -0.039 0.000 0.965 16 D CA 0.573 54.556 54.000 -0.028 0.000 0.879 16 D CB -0.500 40.277 40.800 -0.038 0.000 0.921 16 D HN 0.422 nan 8.370 nan 0.000 0.510 17 I N -0.278 120.268 120.570 -0.039 0.000 2.494 17 I HA -0.119 4.051 4.170 -0.000 0.000 0.250 17 I C 2.739 178.778 176.117 -0.130 0.000 1.112 17 I CA 0.306 61.562 61.300 -0.074 0.000 1.438 17 I CB -0.315 37.619 38.000 -0.110 0.000 1.111 17 I HN -0.012 nan 8.210 nan 0.000 0.431 18 Q N 1.102 120.807 119.800 -0.158 0.000 2.061 18 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 18 Q C 1.693 177.614 176.000 -0.131 0.000 0.984 18 Q CA 1.892 57.595 55.803 -0.167 0.000 0.846 18 Q CB 0.083 28.729 28.738 -0.155 0.000 0.902 18 Q HN 0.401 nan 8.270 nan 0.000 0.421 19 D N -0.587 119.755 120.400 -0.097 0.000 2.182 19 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 19 D C 1.764 178.012 176.300 -0.087 0.000 0.986 19 D CA 1.554 55.505 54.000 -0.082 0.000 0.847 19 D CB -0.256 40.510 40.800 -0.056 0.000 0.942 19 D HN 0.276 nan 8.370 nan 0.000 0.467 20 T N 0.970 115.476 114.554 -0.081 0.000 2.701 20 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 20 T C 2.252 176.903 174.700 -0.082 0.000 1.040 20 T CA 0.487 62.546 62.100 -0.069 0.000 1.147 20 T CB -0.301 68.536 68.868 -0.052 0.000 0.865 20 T HN 0.124 nan 8.240 nan 0.000 0.426 21 L N 0.688 121.850 121.223 -0.102 0.000 2.079 21 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 21 L C 2.651 179.394 176.870 -0.211 0.000 1.081 21 L CA 1.430 56.198 54.840 -0.119 0.000 0.752 21 L CB -0.537 41.447 42.059 -0.125 0.000 0.896 21 L HN 0.338 nan 8.230 nan 0.000 0.433 22 E N -0.451 119.591 120.200 -0.263 0.000 2.208 22 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 22 E C 2.239 178.702 176.600 -0.229 0.000 0.988 22 E CA 0.853 56.991 56.400 -0.437 0.000 0.828 22 E CB -0.001 29.521 29.700 -0.297 0.000 0.763 22 E HN 0.489 nan 8.360 nan 0.000 0.478 23 M N 0.020 119.553 119.600 -0.113 0.000 2.394 23 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 23 M C 1.081 177.378 176.300 -0.005 0.000 1.073 23 M CA 0.855 56.130 55.300 -0.042 0.000 1.111 23 M CB 0.344 32.919 32.600 -0.042 0.000 1.401 23 M HN 0.048 nan 8.290 nan 0.000 0.448 24 L N 0.703 121.913 121.223 -0.022 0.000 2.851 24 L HA 0.161 4.501 4.340 -0.000 0.000 0.237 24 L C 0.049 176.930 176.870 0.017 0.000 1.257 24 L CA -0.320 54.541 54.840 0.036 0.000 1.061 24 L CB -0.562 41.521 42.059 0.041 0.000 1.372 24 L HN 0.376 nan 8.230 nan 0.000 0.493 25 N N 1.581 120.285 118.700 0.006 0.000 2.693 25 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 25 N C -0.081 175.484 175.510 0.093 0.000 1.119 25 N CA 1.183 54.291 53.050 0.096 0.000 0.717 25 N CB -1.164 37.400 38.487 0.129 0.000 1.071 25 N HN 0.593 nan 8.380 nan 0.000 0.555 26 I N -2.399 118.102 120.570 -0.115 0.000 2.410 26 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 26 I C 0.143 176.120 176.117 -0.233 0.000 1.009 26 I CA -0.666 60.639 61.300 0.008 0.000 1.111 26 I CB 1.246 39.269 38.000 0.038 0.000 1.262 26 I HN -0.096 nan 8.210 nan 0.000 0.443 27 H N 4.784 123.808 119.070 -0.077 0.000 2.923 27 H HA 0.466 5.022 4.556 -0.000 0.000 0.268 27 H C -0.644 174.297 175.328 -0.646 0.000 1.148 27 H CA -0.201 55.655 56.048 -0.320 0.000 1.146 27 H CB 0.234 29.787 29.762 -0.349 0.000 1.607 27 H HN 0.577 nan 8.280 nan 0.000 0.566 28 H N -1.140 117.759 119.070 -0.286 0.000 3.008 28 H HA 0.247 4.802 4.556 -0.000 0.000 0.354 28 H C -0.474 174.717 175.328 -0.228 0.000 1.252 28 H CA -0.927 54.893 56.048 -0.380 0.000 1.117 28 H CB 1.494 30.801 29.762 -0.758 0.000 1.857 28 H HN -0.137 nan 8.280 nan 0.000 0.547 29 V N 2.118 122.051 119.914 0.032 0.000 2.843 29 V HA -0.079 4.041 4.120 -0.000 0.000 0.305 29 V C 0.760 176.928 176.094 0.122 0.000 1.065 29 V CA 0.252 62.593 62.300 0.069 0.000 1.116 29 V CB 0.320 32.181 31.823 0.064 0.000 0.968 29 V HN 0.894 nan 8.190 nan 0.000 0.487 30 N N 0.293 119.080 118.700 0.146 0.000 2.936 30 N HA -0.196 4.544 4.740 -0.000 0.000 0.236 30 N C 0.266 175.920 175.510 0.240 0.000 0.930 30 N CA 1.255 54.406 53.050 0.168 0.000 0.966 30 N CB -1.387 37.179 38.487 0.131 0.000 1.090 30 N HN 0.897 nan 8.380 nan 0.000 0.592 31 H N -0.275 118.844 119.070 0.082 0.000 2.652 31 H HA 0.362 4.918 4.556 -0.000 0.000 0.349 31 H C 0.248 175.612 175.328 0.060 0.000 1.099 31 H CA 0.191 56.289 56.048 0.082 0.000 1.417 31 H CB 1.279 31.118 29.762 0.129 0.000 1.457 31 H HN 0.308 nan 8.280 nan 0.000 0.568 32 C N 3.680 123.035 119.300 0.092 0.000 2.563 32 C HA 0.531 4.991 4.460 -0.000 0.000 0.314 32 C C 0.121 175.131 174.990 0.032 0.000 1.199 32 C CA -0.181 58.871 59.018 0.056 0.000 1.564 32 C CB 1.302 29.058 27.740 0.027 0.000 2.173 32 C HN 0.858 nan 8.230 nan 0.000 0.485 33 T N 4.651 119.225 114.554 0.034 0.000 2.906 33 T HA 0.647 4.997 4.350 -0.000 0.000 0.295 33 T C -1.349 173.350 174.700 -0.002 0.000 1.075 33 T CA -0.501 61.608 62.100 0.015 0.000 1.005 33 T CB 1.045 69.929 68.868 0.027 0.000 1.136 33 T HN 0.712 nan 8.240 nan 0.000 0.498 34 L N 3.381 124.586 121.223 -0.030 0.000 2.287 34 L HA 0.765 5.105 4.340 -0.000 0.000 0.287 34 L C -0.370 176.427 176.870 -0.122 0.000 1.022 34 L CA -1.107 53.700 54.840 -0.055 0.000 0.814 34 L CB 1.518 43.539 42.059 -0.064 0.000 1.217 34 L HN 0.381 nan 8.230 nan 0.000 0.420 35 V N 5.448 125.274 119.914 -0.146 0.000 2.531 35 V HA 0.582 4.701 4.120 -0.000 0.000 0.301 35 V C -2.412 173.454 176.094 -0.380 0.000 1.034 35 V CA -2.136 59.958 62.300 -0.343 0.000 0.865 35 V CB 2.522 34.170 31.823 -0.291 0.000 0.995 35 V HN 0.481 nan 8.190 nan 0.000 0.424 36 P HA 0.154 nan 4.420 nan 0.000 0.267 36 P C -0.782 176.372 177.300 -0.244 0.000 1.200 36 P CA 0.180 63.069 63.100 -0.351 0.000 0.772 36 P CB 0.319 31.833 31.700 -0.309 0.000 0.855 37 E N 1.396 121.500 120.200 -0.160 0.000 1.924 37 E HA 0.180 4.530 4.350 -0.000 0.000 0.261 37 E C -0.351 176.252 176.600 0.005 0.000 1.088 37 E CA -0.052 56.296 56.400 -0.087 0.000 0.909 37 E CB -0.016 29.580 29.700 -0.174 0.000 1.112 37 E HN 0.395 nan 8.360 nan 0.000 0.425 38 T N 0.828 115.442 114.554 0.100 0.000 2.930 38 T HA 0.106 4.456 4.350 -0.000 0.000 0.290 38 T C 0.691 175.449 174.700 0.096 0.000 1.052 38 T CA -0.858 61.311 62.100 0.115 0.000 1.017 38 T CB 1.648 70.636 68.868 0.201 0.000 1.137 38 T HN 0.183 nan 8.240 nan 0.000 0.511 39 D N 1.286 121.718 120.400 0.052 0.000 2.092 39 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 39 D C 2.253 178.561 176.300 0.012 0.000 0.994 39 D CA 1.592 55.609 54.000 0.028 0.000 0.828 39 D CB -0.434 40.373 40.800 0.011 0.000 0.963 39 D HN 0.603 nan 8.370 nan 0.000 0.450 40 A N 0.017 122.825 122.820 -0.020 0.000 1.908 40 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 40 A C 2.123 179.631 177.584 -0.127 0.000 1.181 40 A CA 1.246 53.221 52.037 -0.103 0.000 0.627 40 A CB -1.090 17.800 19.000 -0.183 0.000 0.818 40 A HN 0.312 nan 8.150 nan 0.000 0.445 41 Y N -1.124 119.161 120.300 -0.026 0.000 2.395 41 Y HA -0.053 4.497 4.550 -0.000 0.000 0.293 41 Y C 2.612 178.484 175.900 -0.046 0.000 1.123 41 Y CA 1.342 59.421 58.100 -0.034 0.000 1.227 41 Y CB -0.060 38.383 38.460 -0.029 0.000 1.012 41 Y HN 0.259 nan 8.280 nan 0.000 0.552 42 R N 0.049 120.618 120.500 0.115 0.000 2.075 42 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 42 R C 2.468 178.767 176.300 -0.002 0.000 1.126 42 R CA 1.330 57.458 56.100 0.047 0.000 0.963 42 R CB -0.663 29.668 30.300 0.051 0.000 0.858 42 R HN 0.407 nan 8.270 nan 0.000 0.435 43 G N 0.567 109.363 108.800 -0.006 0.000 2.418 43 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 43 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 43 G C 1.429 176.309 174.900 -0.033 0.000 1.158 43 G CA 0.823 45.909 45.100 -0.023 0.000 0.771 43 G HN 0.222 nan 8.290 nan 0.000 0.545 44 M N 0.705 120.284 119.600 -0.035 0.000 2.086 44 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 44 M C 2.827 179.099 176.300 -0.045 0.000 1.067 44 M CA 1.717 56.996 55.300 -0.035 0.000 1.116 44 M CB -0.605 31.979 32.600 -0.026 0.000 1.348 44 M HN 0.236 nan 8.290 nan 0.000 0.407 45 V N -1.649 118.215 119.914 -0.084 0.000 2.759 45 V HA -0.029 4.091 4.120 -0.000 0.000 0.256 45 V C 2.270 178.238 176.094 -0.210 0.000 1.080 45 V CA 1.554 63.730 62.300 -0.206 0.000 1.101 45 V CB -1.414 30.148 31.823 -0.434 0.000 0.698 45 V HN 0.352 nan 8.190 nan 0.000 0.477 46 A N 0.502 123.246 122.820 -0.127 0.000 1.929 46 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 46 A C 2.382 179.965 177.584 -0.003 0.000 1.176 46 A CA 1.808 53.809 52.037 -0.059 0.000 0.628 46 A CB -0.524 18.460 19.000 -0.026 0.000 0.816 46 A HN 0.605 nan 8.150 nan 0.000 0.444 47 K N -0.404 119.996 120.400 -0.000 0.000 2.217 47 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 47 K C 1.212 177.867 176.600 0.092 0.000 1.051 47 K CA 1.167 57.475 56.287 0.035 0.000 0.952 47 K CB -0.029 32.476 32.500 0.008 0.000 0.736 47 K HN 0.229 nan 8.250 nan 0.000 0.453 48 V N 2.005 121.960 119.914 0.070 0.000 3.608 48 V HA -0.120 4.000 4.120 -0.000 0.000 0.269 48 V C 1.876 178.088 176.094 0.196 0.000 1.245 48 V CA 0.584 62.971 62.300 0.145 0.000 1.138 48 V CB -0.374 31.485 31.823 0.060 0.000 0.841 48 V HN 0.477 nan 8.190 nan 0.000 0.451 49 N N 1.591 120.357 118.700 0.109 0.000 2.202 49 N HA -0.269 4.471 4.740 -0.000 0.000 0.197 49 N C 1.141 176.698 175.510 0.079 0.000 0.995 49 N CA 2.179 55.305 53.050 0.127 0.000 0.894 49 N CB -0.019 38.533 38.487 0.109 0.000 1.010 49 N HN 0.534 nan 8.380 nan 0.000 0.453 50 D N -1.387 118.985 120.400 -0.046 0.000 2.339 50 D HA -0.004 4.636 4.640 -0.000 0.000 0.217 50 D C 0.200 176.077 176.300 -0.705 0.000 1.050 50 D CA 0.297 54.056 54.000 -0.402 0.000 0.856 50 D CB -0.048 40.383 40.800 -0.614 0.000 0.922 50 D HN 0.373 nan 8.370 nan 0.000 0.518 51 F N 0.192 120.162 119.950 0.033 0.000 2.735 51 F HA 0.256 4.783 4.527 -0.000 0.000 0.308 51 F C 0.352 176.169 175.800 0.028 0.000 1.112 51 F CA -0.392 57.619 58.000 0.018 0.000 1.235 51 F CB 0.836 39.841 39.000 0.008 0.000 1.027 51 F HN -0.300 nan 8.300 nan 0.000 0.528 52 V N -0.232 119.779 119.914 0.163 0.000 3.105 52 V HA 0.906 5.026 4.120 -0.000 0.000 0.311 52 V C -1.358 174.813 176.094 0.129 0.000 1.287 52 V CA -1.035 61.356 62.300 0.151 0.000 1.066 52 V CB 2.275 34.202 31.823 0.173 0.000 1.105 52 V HN -0.035 nan 8.190 nan 0.000 0.462 53 A N 1.897 124.773 122.820 0.093 0.000 2.381 53 A HA 0.918 5.238 4.320 -0.000 0.000 0.299 53 A C -1.263 176.292 177.584 -0.049 0.000 1.049 53 A CA -0.335 51.656 52.037 -0.077 0.000 0.715 53 A CB 1.141 20.011 19.000 -0.218 0.000 1.222 53 A HN 1.506 nan 8.150 nan 0.000 0.428 54 F N 0.458 120.254 119.950 -0.256 0.000 2.662 54 F HA 0.968 5.495 4.527 -0.000 0.000 0.312 54 F C 0.078 175.727 175.800 -0.253 0.000 1.113 54 F CA -0.300 57.568 58.000 -0.220 0.000 0.951 54 F CB 1.326 40.226 39.000 -0.166 0.000 1.344 54 F HN 1.357 nan 8.300 nan 0.000 0.462 55 G N 0.509 109.252 108.800 -0.096 0.000 2.313 55 G HA2 0.341 4.301 3.960 -0.000 0.000 0.296 55 G HA3 0.341 4.301 3.960 -0.000 0.000 0.296 55 G C -2.382 172.670 174.900 0.254 0.000 1.356 55 G CA -0.948 44.083 45.100 -0.116 0.000 0.833 55 G HN 1.034 nan 8.290 nan 0.000 0.552 56 E N 1.290 121.690 120.200 0.334 0.000 2.115 56 E HA 0.510 4.860 4.350 -0.000 0.000 0.282 56 E C -2.116 174.543 176.600 0.099 0.000 0.987 56 E CA -1.891 54.650 56.400 0.236 0.000 0.797 56 E CB 1.634 31.433 29.700 0.166 0.000 1.086 56 E HN 0.266 nan 8.360 nan 0.000 0.397 57 P HA 0.062 nan 4.420 nan 0.000 0.278 57 P C -0.664 176.651 177.300 0.026 0.000 1.258 57 P CA -0.545 62.575 63.100 0.033 0.000 0.811 57 P CB 1.296 33.008 31.700 0.020 0.000 1.063 58 S N 0.150 115.865 115.700 0.024 0.000 2.592 58 S HA 0.055 4.525 4.470 -0.000 0.000 0.271 58 S C 1.440 176.056 174.600 0.027 0.000 1.326 58 S CA -0.168 58.047 58.200 0.027 0.000 1.024 58 S CB 0.921 64.136 63.200 0.026 0.000 0.921 58 S HN 0.461 nan 8.310 nan 0.000 0.527 59 Q N 1.525 121.349 119.800 0.040 0.000 2.047 59 Q HA -0.264 4.076 4.340 -0.000 0.000 0.211 59 Q C 1.781 177.803 176.000 0.036 0.000 1.005 59 Q CA 2.748 58.582 55.803 0.052 0.000 0.866 59 Q CB -0.656 28.131 28.738 0.082 0.000 0.938 59 Q HN 0.908 nan 8.270 nan 0.000 0.414 60 E N -0.833 119.386 120.200 0.031 0.000 2.048 60 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 60 E C 2.101 178.710 176.600 0.015 0.000 1.021 60 E CA 1.870 58.283 56.400 0.022 0.000 0.825 60 E CB -0.509 29.202 29.700 0.019 0.000 0.756 60 E HN 0.460 nan 8.360 nan 0.000 0.454 61 T N 2.052 116.614 114.554 0.013 0.000 2.665 61 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 61 T C 1.897 176.599 174.700 0.003 0.000 1.035 61 T CA 1.305 63.410 62.100 0.008 0.000 1.151 61 T CB -0.395 68.479 68.868 0.010 0.000 0.862 61 T HN 0.032 nan 8.240 nan 0.000 0.438 62 L N 1.310 122.535 121.223 0.003 0.000 2.042 62 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 62 L C 2.299 179.164 176.870 -0.009 0.000 1.076 62 L CA 1.799 56.635 54.840 -0.007 0.000 0.749 62 L CB -0.749 41.303 42.059 -0.011 0.000 0.893 62 L HN 0.287 nan 8.230 nan 0.000 0.432 63 E N -1.284 118.917 120.200 0.001 0.000 2.077 63 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 63 E C 1.924 178.522 176.600 -0.004 0.000 0.989 63 E CA 1.868 58.269 56.400 0.002 0.000 0.800 63 E CB -0.142 29.566 29.700 0.014 0.000 0.746 63 E HN 0.567 nan 8.360 nan 0.000 0.452 64 T N 0.456 115.008 114.554 -0.003 0.000 2.746 64 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 64 T C 2.031 176.721 174.700 -0.017 0.000 1.039 64 T CA 1.034 63.129 62.100 -0.008 0.000 1.142 64 T CB -0.160 68.704 68.868 -0.006 0.000 0.866 64 T HN -0.019 nan 8.240 nan 0.000 0.444 65 V N 1.257 121.161 119.914 -0.018 0.000 2.379 65 V HA -0.046 4.074 4.120 -0.000 0.000 0.245 65 V C 2.496 178.566 176.094 -0.038 0.000 1.044 65 V CA 1.188 63.473 62.300 -0.025 0.000 1.036 65 V CB -0.623 31.188 31.823 -0.020 0.000 0.664 65 V HN 0.418 nan 8.190 nan 0.000 0.453 66 L N 0.090 121.291 121.223 -0.038 0.000 2.013 66 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 66 L C 2.734 179.567 176.870 -0.062 0.000 1.073 66 L CA 1.913 56.721 54.840 -0.053 0.000 0.753 66 L CB -0.766 41.267 42.059 -0.042 0.000 0.890 66 L HN 0.391 nan 8.230 nan 0.000 0.432 67 A N -1.391 121.405 122.820 -0.041 0.000 1.902 67 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 67 A C 2.396 179.949 177.584 -0.050 0.000 1.181 67 A CA 2.431 54.446 52.037 -0.037 0.000 0.623 67 A CB -0.791 18.200 19.000 -0.016 0.000 0.818 67 A HN 0.402 nan 8.150 nan 0.000 0.443 68 T N -2.005 112.522 114.554 -0.046 0.000 2.978 68 T HA 0.023 4.373 4.350 -0.000 0.000 0.262 68 T C 1.286 175.951 174.700 -0.059 0.000 1.063 68 T CA 0.880 62.951 62.100 -0.048 0.000 1.140 68 T CB -0.105 68.739 68.868 -0.039 0.000 0.886 68 T HN 0.333 nan 8.240 nan 0.000 0.470 69 R N 0.541 121.001 120.500 -0.068 0.000 2.616 69 R HA 0.502 4.842 4.340 -0.000 0.000 0.427 69 R C -0.162 176.072 176.300 -0.110 0.000 1.030 69 R CA -0.186 55.866 56.100 -0.081 0.000 1.133 69 R CB 0.272 30.535 30.300 -0.062 0.000 1.444 69 R HN 0.296 nan 8.270 nan 0.000 0.578 70 A N 1.024 123.764 122.820 -0.134 0.000 2.293 70 A HA 0.619 4.939 4.320 -0.000 0.000 0.302 70 A C -0.278 177.162 177.584 -0.239 0.000 1.119 70 A CA -0.153 51.780 52.037 -0.174 0.000 0.823 70 A CB 1.042 19.933 19.000 -0.182 0.000 1.097 70 A HN 0.173 nan 8.150 nan 0.000 0.491 71 E N 0.891 120.939 120.200 -0.254 0.000 2.408 71 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 71 E C -2.809 173.599 176.600 -0.320 0.000 0.935 71 E CA -1.912 54.316 56.400 -0.286 0.000 0.775 71 E CB 2.157 31.751 29.700 -0.177 0.000 1.277 71 E HN 0.396 nan 8.360 nan 0.000 0.455 72 P HA 0.018 nan 4.420 nan 0.000 0.273 72 P C 0.493 177.754 177.300 -0.065 0.000 1.250 72 P CA -0.401 62.586 63.100 -0.188 0.000 0.793 72 P CB 0.577 32.245 31.700 -0.053 0.000 1.011 73 L N -0.062 121.167 121.223 0.011 0.000 2.187 73 L HA -0.091 4.249 4.340 -0.000 0.000 0.213 73 L C 0.571 177.445 176.870 0.007 0.000 1.100 73 L CA 2.028 56.877 54.840 0.016 0.000 0.765 73 L CB -0.772 41.312 42.059 0.042 0.000 0.904 73 L HN 0.446 nan 8.230 nan 0.000 0.437 74 E N -2.267 117.941 120.200 0.013 0.000 2.321 74 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 74 E C -0.343 176.264 176.600 0.011 0.000 0.902 74 E CA -0.120 56.286 56.400 0.010 0.000 0.758 74 E CB 1.732 31.444 29.700 0.021 0.000 1.213 74 E HN 0.068 nan 8.360 nan 0.000 0.426 75 G N 2.128 110.929 108.800 0.001 0.000 2.555 75 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 75 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 75 G C -0.201 174.686 174.900 -0.022 0.000 1.275 75 G CA -0.504 44.598 45.100 0.004 0.000 0.871 75 G HN 0.579 nan 8.290 nan 0.000 0.603 76 D N 0.337 120.730 120.400 -0.011 0.000 2.162 76 D HA 0.235 4.875 4.640 -0.000 0.000 0.203 76 D C 2.100 178.372 176.300 -0.046 0.000 0.967 76 D CA 1.431 55.415 54.000 -0.027 0.000 0.840 76 D CB -0.306 40.490 40.800 -0.006 0.000 0.972 76 D HN 1.297 nan 8.370 nan 0.000 0.482 77 A N 1.738 124.551 122.820 -0.011 0.000 2.573 77 A HA -0.169 4.151 4.320 -0.000 0.000 0.264 77 A C -0.212 177.284 177.584 -0.147 0.000 0.934 77 A CA 0.524 52.560 52.037 -0.002 0.000 0.956 77 A CB -0.064 19.013 19.000 0.129 0.000 0.798 77 A HN 0.013 nan 8.150 nan 0.000 0.439 78 D N 1.137 121.487 120.400 -0.084 0.000 2.345 78 D HA 0.383 5.023 4.640 -0.000 0.000 0.247 78 D C -0.019 176.130 176.300 -0.252 0.000 1.108 78 D CA -0.031 53.889 54.000 -0.134 0.000 0.894 78 D CB 1.117 41.895 40.800 -0.037 0.000 1.203 78 D HN 0.211 nan 8.370 nan 0.000 0.430 79 V N 3.433 123.145 119.914 -0.337 0.000 2.284 79 V HA 0.172 4.292 4.120 -0.000 0.000 0.260 79 V C -0.136 175.923 176.094 -0.058 0.000 1.084 79 V CA -0.521 61.546 62.300 -0.388 0.000 0.894 79 V CB 0.003 31.510 31.823 -0.527 0.000 1.119 79 V HN 0.506 nan 8.190 nan 0.000 0.484 80 D N 1.373 121.838 120.400 0.108 0.000 2.506 80 D HA 0.288 4.928 4.640 -0.000 0.000 0.254 80 D C 0.774 177.186 176.300 0.186 0.000 1.089 80 D CA -0.850 53.220 54.000 0.116 0.000 1.050 80 D CB 0.817 41.676 40.800 0.098 0.000 1.221 80 D HN 0.086 nan 8.370 nan 0.000 0.589 81 D N -0.233 120.245 120.400 0.131 0.000 2.126 81 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 81 D C 1.487 177.878 176.300 0.153 0.000 1.001 81 D CA 1.657 55.736 54.000 0.131 0.000 0.841 81 D CB -0.010 40.841 40.800 0.086 0.000 0.949 81 D HN 0.749 nan 8.370 nan 0.000 0.446 82 E N -0.193 120.088 120.200 0.135 0.000 2.070 82 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 82 E C 2.151 178.839 176.600 0.147 0.000 1.004 82 E CA 1.327 57.792 56.400 0.109 0.000 0.805 82 E CB -0.321 29.433 29.700 0.090 0.000 0.744 82 E HN 0.376 nan 8.360 nan 0.000 0.451 83 W N 0.578 121.924 121.300 0.076 0.000 2.333 83 W HA -0.268 4.392 4.660 0.000 0.000 0.316 83 W C 2.134 178.756 176.519 0.173 0.000 1.215 83 W CA 2.094 59.534 57.345 0.158 0.000 1.278 83 W CB -0.405 29.146 29.460 0.151 0.000 1.154 83 W HN -0.025 nan 8.180 nan 0.000 0.486 84 V N 1.194 121.444 119.914 0.560 0.000 2.282 84 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 84 V C 2.440 178.649 176.094 0.192 0.000 1.057 84 V CA 2.341 64.908 62.300 0.445 0.000 1.032 84 V CB -1.980 30.038 31.823 0.325 0.000 0.645 84 V HN 0.368 nan 8.190 nan 0.000 0.447 85 A N -0.134 122.757 122.820 0.118 0.000 1.858 85 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 85 A C 2.087 179.626 177.584 -0.075 0.000 1.190 85 A CA 1.828 53.886 52.037 0.035 0.000 0.617 85 A CB -0.533 18.483 19.000 0.027 0.000 0.827 85 A HN 0.645 nan 8.150 nan 0.000 0.443 86 E N -1.440 118.650 120.200 -0.183 0.000 2.516 86 E HA -0.075 4.275 4.350 -0.000 0.000 0.199 86 E C 0.681 176.904 176.600 -0.628 0.000 1.069 86 E CA 0.487 56.662 56.400 -0.375 0.000 0.876 86 E CB -0.022 29.410 29.700 -0.447 0.000 0.843 86 E HN 0.719 nan 8.360 nan 0.000 0.530 87 H N -1.431 117.394 119.070 -0.408 0.000 3.583 87 H HA 0.189 4.745 4.556 -0.000 0.000 0.251 87 H C 0.544 175.725 175.328 -0.244 0.000 1.060 87 H CA 0.423 56.154 56.048 -0.529 0.000 1.159 87 H CB 1.128 30.067 29.762 -1.371 0.000 1.496 87 H HN -0.037 nan 8.280 nan 0.000 0.540 88 T N 0.311 114.883 114.554 0.029 0.000 2.870 88 T HA 0.149 4.499 4.350 -0.000 0.000 0.277 88 T C 0.738 175.489 174.700 0.085 0.000 1.000 88 T CA -0.610 61.583 62.100 0.155 0.000 0.982 88 T CB 1.581 70.659 68.868 0.350 0.000 1.249 88 T HN -0.013 nan 8.240 nan 0.000 0.589 89 D N -0.589 119.848 120.400 0.061 0.000 2.289 89 D HA 0.066 4.706 4.640 -0.000 0.000 0.207 89 D C 0.136 176.204 176.300 -0.388 0.000 0.966 89 D CA 0.990 54.843 54.000 -0.245 0.000 0.868 89 D CB 0.055 40.574 40.800 -0.468 0.000 0.943 89 D HN 0.413 nan 8.370 nan 0.000 0.514 90 Y N 1.111 121.444 120.300 0.056 0.000 2.408 90 Y HA 0.177 4.727 4.550 -0.000 0.000 0.324 90 Y C 1.557 177.484 175.900 0.046 0.000 1.302 90 Y CA -0.684 57.452 58.100 0.059 0.000 1.384 90 Y CB 0.669 39.180 38.460 0.085 0.000 1.367 90 Y HN -0.277 nan 8.280 nan 0.000 0.525 91 D N -0.576 119.935 120.400 0.185 0.000 2.355 91 D HA 0.033 4.673 4.640 -0.000 0.000 0.206 91 D C -0.366 176.005 176.300 0.119 0.000 1.010 91 D CA 0.828 54.891 54.000 0.106 0.000 0.875 91 D CB 0.265 41.103 40.800 0.063 0.000 0.966 91 D HN 0.659 nan 8.370 nan 0.000 0.512 92 D N -0.904 119.587 120.400 0.153 0.000 2.639 92 D HA 0.108 4.748 4.640 -0.000 0.000 0.271 92 D C 1.072 177.446 176.300 0.123 0.000 1.254 92 D CA -0.697 53.378 54.000 0.125 0.000 0.810 92 D CB 0.803 41.654 40.800 0.086 0.000 1.351 92 D HN -0.203 nan 8.370 nan 0.000 0.427 93 I N 0.363 120.991 120.570 0.097 0.000 2.113 93 I HA -0.340 3.830 4.170 -0.000 0.000 0.242 93 I C 2.274 178.417 176.117 0.044 0.000 1.064 93 I CA 1.867 63.206 61.300 0.065 0.000 1.320 93 I CB -0.421 37.607 38.000 0.048 0.000 1.028 93 I HN 0.343 nan 8.210 nan 0.000 0.406 94 S N 0.714 116.445 115.700 0.053 0.000 2.374 94 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 94 S C 2.116 176.765 174.600 0.082 0.000 1.037 94 S CA 1.472 59.706 58.200 0.057 0.000 1.024 94 S CB -0.922 62.307 63.200 0.048 0.000 0.861 94 S HN 0.695 nan 8.310 nan 0.000 0.456 95 G N 1.690 110.552 108.800 0.102 0.000 2.446 95 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 95 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 95 G C 1.369 176.273 174.900 0.006 0.000 1.168 95 G CA 1.097 46.305 45.100 0.180 0.000 0.771 95 G HN 0.407 nan 8.290 nan 0.000 0.551 96 L N 1.468 122.583 121.223 -0.181 0.000 1.976 96 L HA 0.162 4.502 4.340 -0.000 0.000 0.209 96 L C 3.164 179.852 176.870 -0.303 0.000 1.071 96 L CA 2.283 56.808 54.840 -0.525 0.000 0.746 96 L CB -1.182 40.736 42.059 -0.235 0.000 0.890 96 L HN 0.274 nan 8.230 nan 0.000 0.432 97 A N -0.505 122.248 122.820 -0.112 0.000 1.870 97 A HA -0.376 3.944 4.320 -0.000 0.000 0.219 97 A C 2.335 179.900 177.584 -0.032 0.000 1.224 97 A CA 2.531 54.535 52.037 -0.055 0.000 0.650 97 A CB -1.620 17.381 19.000 0.003 0.000 0.836 97 A HN 0.594 nan 8.150 nan 0.000 0.454 98 F N 0.919 120.820 119.950 -0.082 0.000 2.063 98 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 98 F C 2.578 178.345 175.800 -0.054 0.000 1.105 98 F CA 1.849 59.822 58.000 -0.043 0.000 1.215 98 F CB -0.705 38.296 39.000 0.001 0.000 0.972 98 F HN 0.287 nan 8.300 nan 0.000 0.483 99 A N 0.587 123.356 122.820 -0.086 0.000 1.883 99 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 99 A C 2.354 179.808 177.584 -0.217 0.000 1.186 99 A CA 1.974 53.922 52.037 -0.148 0.000 0.624 99 A CB -1.251 17.639 19.000 -0.184 0.000 0.822 99 A HN 0.534 nan 8.150 nan 0.000 0.444 100 L N -0.899 120.196 121.223 -0.214 0.000 1.970 100 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 100 L C 2.687 179.446 176.870 -0.186 0.000 1.071 100 L CA 1.536 56.275 54.840 -0.168 0.000 0.751 100 L CB -0.668 41.307 42.059 -0.140 0.000 0.889 100 L HN 0.393 nan 8.230 nan 0.000 0.432 101 L N -0.189 120.909 121.223 -0.209 0.000 2.013 101 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 101 L C 2.590 179.294 176.870 -0.277 0.000 1.073 101 L CA 1.863 56.573 54.840 -0.217 0.000 0.753 101 L CB -0.523 41.419 42.059 -0.196 0.000 0.890 101 L HN 0.422 nan 8.230 nan 0.000 0.432 102 S N -1.099 114.343 115.700 -0.430 0.000 2.660 102 S HA -0.043 4.427 4.470 -0.000 0.000 0.223 102 S C 0.469 174.937 174.600 -0.220 0.000 0.963 102 S CA 0.001 57.969 58.200 -0.385 0.000 0.932 102 S CB -0.464 62.361 63.200 -0.624 0.000 0.775 102 S HN 0.517 nan 8.310 nan 0.000 0.531 103 E N -0.001 120.086 120.200 -0.188 0.000 2.252 103 E HA -0.243 4.107 4.350 -0.000 0.000 0.218 103 E C 0.334 176.890 176.600 -0.073 0.000 1.253 103 E CA 0.674 57.000 56.400 -0.123 0.000 0.705 103 E CB -1.367 28.265 29.700 -0.114 0.000 1.172 103 E HN 0.583 nan 8.360 nan 0.000 0.369 104 E N -0.154 120.012 120.200 -0.056 0.000 2.364 104 E HA 0.102 4.452 4.350 -0.000 0.000 0.196 104 E C 0.516 177.149 176.600 0.056 0.000 0.990 104 E CA 1.204 57.613 56.400 0.015 0.000 0.886 104 E CB 0.844 30.579 29.700 0.060 0.000 0.866 104 E HN 0.281 nan 8.360 nan 0.000 0.493 105 T N -1.927 112.649 114.554 0.038 0.000 2.645 105 T HA 0.571 4.921 4.350 -0.000 0.000 0.300 105 T C -1.446 173.258 174.700 0.008 0.000 1.210 105 T CA -0.072 62.065 62.100 0.063 0.000 1.034 105 T CB 0.956 69.915 68.868 0.152 0.000 1.537 105 T HN 0.083 nan 8.240 nan 0.000 0.492 106 T N -0.122 114.445 114.554 0.023 0.000 2.864 106 T HA 0.511 4.861 4.350 -0.000 0.000 0.299 106 T C 1.256 175.966 174.700 0.017 0.000 1.166 106 T CA -0.855 61.244 62.100 -0.001 0.000 1.007 106 T CB 0.893 69.765 68.868 0.006 0.000 1.219 106 T HN 0.455 nan 8.240 nan 0.000 0.506 107 L N 0.112 121.335 121.223 0.000 0.000 2.263 107 L HA -0.095 4.245 4.340 -0.000 0.000 0.216 107 L C 3.011 179.906 176.870 0.041 0.000 1.111 107 L CA 1.230 56.077 54.840 0.012 0.000 0.773 107 L CB -0.538 41.513 42.059 -0.013 0.000 0.906 107 L HN 0.637 nan 8.230 nan 0.000 0.439 108 R N -0.103 120.423 120.500 0.044 0.000 2.055 108 R HA -0.082 4.257 4.340 -0.000 0.000 0.226 108 R C 2.113 178.457 176.300 0.073 0.000 1.135 108 R CA 0.991 57.124 56.100 0.056 0.000 0.959 108 R CB -0.306 30.025 30.300 0.052 0.000 0.854 108 R HN 0.394 nan 8.270 nan 0.000 0.431 109 E N 0.841 121.085 120.200 0.073 0.000 2.208 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 109 E C 0.987 177.654 176.600 0.113 0.000 1.014 109 E CA 1.044 57.495 56.400 0.085 0.000 0.819 109 E CB 0.053 29.805 29.700 0.087 0.000 0.735 109 E HN 0.285 nan 8.360 nan 0.000 0.469 110 Q N -0.622 119.258 119.800 0.134 0.000 2.237 110 Q HA 0.158 4.498 4.340 -0.000 0.000 0.252 110 Q C 0.784 176.916 176.000 0.221 0.000 0.877 110 Q CA 0.400 56.316 55.803 0.189 0.000 1.011 110 Q CB 0.754 29.628 28.738 0.226 0.000 1.118 110 Q HN 0.386 nan 8.270 nan 0.000 0.458 111 G N 0.896 109.793 108.800 0.163 0.000 2.187 111 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 111 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 111 G C -0.006 175.005 174.900 0.185 0.000 1.000 111 G CA 0.279 45.482 45.100 0.172 0.000 0.718 111 G HN 0.364 nan 8.290 nan 0.000 0.519 112 L N 0.651 121.947 121.223 0.121 0.000 2.325 112 L HA 0.573 4.913 4.340 -0.000 0.000 0.278 112 L C 1.170 178.036 176.870 -0.005 0.000 1.023 112 L CA -0.644 54.205 54.840 0.015 0.000 0.811 112 L CB 1.865 43.908 42.059 -0.028 0.000 1.249 112 L HN 0.229 nan 8.230 nan 0.000 0.431 113 S N 3.336 119.012 115.700 -0.040 0.000 2.563 113 S HA 0.072 4.542 4.470 -0.000 0.000 0.294 113 S C -1.554 173.036 174.600 -0.016 0.000 1.279 113 S CA -0.825 57.360 58.200 -0.024 0.000 1.069 113 S CB 0.597 63.770 63.200 -0.047 0.000 0.828 113 S HN 0.433 nan 8.310 nan 0.000 0.497 114 P HA 0.073 nan 4.420 nan 0.000 0.236 114 P C -0.214 177.095 177.300 0.014 0.000 1.172 114 P CA 0.710 63.822 63.100 0.020 0.000 0.759 114 P CB -0.105 31.625 31.700 0.050 0.000 0.843 115 T N 0.461 115.015 114.554 0.000 0.000 2.841 115 T HA 0.463 4.813 4.350 -0.000 0.000 0.283 115 T C -0.208 174.434 174.700 -0.096 0.000 1.000 115 T CA -0.540 61.548 62.100 -0.020 0.000 0.977 115 T CB 1.338 70.225 68.868 0.033 0.000 0.979 115 T HN -0.160 nan 8.240 nan 0.000 0.446 116 L N 3.726 124.891 121.223 -0.097 0.000 2.314 116 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 116 L C 0.622 177.392 176.870 -0.167 0.000 1.068 116 L CA -0.669 54.103 54.840 -0.114 0.000 0.894 116 L CB 0.146 42.165 42.059 -0.067 0.000 1.275 116 L HN 0.437 nan 8.230 nan 0.000 0.432 117 R N 3.861 124.187 120.500 -0.290 0.000 2.488 117 R HA 0.236 4.576 4.340 -0.000 0.000 0.306 117 R C -0.125 176.099 176.300 -0.127 0.000 1.271 117 R CA -0.113 55.740 56.100 -0.413 0.000 1.022 117 R CB -0.199 29.797 30.300 -0.507 0.000 1.054 117 R HN 0.534 nan 8.270 nan 0.000 0.500 118 L N 1.071 122.275 121.223 -0.032 0.000 2.470 118 L HA 0.198 4.538 4.340 -0.000 0.000 0.243 118 L C 0.871 177.795 176.870 0.090 0.000 1.227 118 L CA -0.474 54.388 54.840 0.037 0.000 0.824 118 L CB 0.002 42.094 42.059 0.054 0.000 1.175 118 L HN 0.519 nan 8.230 nan 0.000 0.503 119 H N -0.455 118.618 119.070 0.005 0.000 2.544 119 H HA 0.352 4.907 4.556 -0.000 0.000 0.342 119 H C -2.454 172.884 175.328 0.018 0.000 1.185 119 H CA -1.824 54.228 56.048 0.007 0.000 1.264 119 H CB 1.773 31.532 29.762 -0.004 0.000 1.607 119 H HN 0.224 nan 8.280 nan 0.000 0.550 120 P HA 0.035 nan 4.420 nan 0.000 0.268 120 P C -2.580 174.782 177.300 0.104 0.000 1.205 120 P CA -0.885 62.147 63.100 -0.113 0.000 0.771 120 P CB 0.178 31.724 31.700 -0.257 0.000 0.858 121 P HA -0.032 nan 4.420 nan 0.000 0.262 121 P C -0.441 176.902 177.300 0.072 0.000 1.199 121 P CA 0.371 63.523 63.100 0.085 0.000 0.763 121 P CB 0.507 32.251 31.700 0.073 0.000 0.790 122 R N 2.913 123.466 120.500 0.088 0.000 2.351 122 R HA 0.334 4.674 4.340 -0.000 0.000 0.318 122 R C 1.363 177.682 176.300 0.032 0.000 1.055 122 R CA 0.285 56.420 56.100 0.058 0.000 0.968 122 R CB -0.583 29.735 30.300 0.029 0.000 0.974 122 R HN 0.839 nan 8.270 nan 0.000 0.439 123 G N 1.271 110.082 108.800 0.019 0.000 2.194 123 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.236 123 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.236 123 G C 0.491 175.392 174.900 0.000 0.000 0.987 123 G CA -0.053 45.053 45.100 0.011 0.000 0.635 123 G HN 1.221 nan 8.290 nan 0.000 0.520 124 G N -0.355 108.434 108.800 -0.019 0.000 2.733 124 G HA2 0.313 4.273 3.960 -0.000 0.000 0.686 124 G HA3 0.313 4.273 3.960 -0.000 0.000 0.686 124 G C -0.185 174.713 174.900 -0.003 0.000 1.373 124 G CA 0.424 45.477 45.100 -0.079 0.000 0.838 124 G HN 2.096 nan 8.290 nan 0.000 0.588 125 H N -0.776 118.316 119.070 0.036 0.000 2.523 125 H HA 0.605 5.161 4.556 -0.000 0.000 0.345 125 H C 0.058 175.408 175.328 0.037 0.000 1.261 125 H CA -0.290 55.783 56.048 0.043 0.000 1.343 125 H CB 1.529 31.321 29.762 0.051 0.000 1.650 125 H HN 0.333 nan 8.280 nan 0.000 0.591 126 D N 0.138 120.683 120.400 0.242 0.000 2.371 126 D HA 0.148 4.788 4.640 -0.000 0.000 0.234 126 D C 0.742 177.118 176.300 0.127 0.000 1.049 126 D CA 1.250 55.331 54.000 0.134 0.000 0.907 126 D CB -0.133 40.696 40.800 0.047 0.000 0.891 126 D HN 0.820 nan 8.370 nan 0.000 0.531 127 G N 0.070 108.983 108.800 0.189 0.000 2.770 127 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 127 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 127 G C 0.127 174.972 174.900 -0.092 0.000 1.180 127 G CA -0.384 44.777 45.100 0.102 0.000 0.767 127 G HN 0.244 nan 8.290 nan 0.000 0.646 128 V N -1.861 118.014 119.914 -0.065 0.000 3.039 128 V HA 0.528 4.648 4.120 -0.000 0.000 0.369 128 V C 1.147 177.157 176.094 -0.139 0.000 1.344 128 V CA 0.614 62.840 62.300 -0.125 0.000 1.270 128 V CB 0.057 31.836 31.823 -0.073 0.000 1.284 128 V HN 0.674 nan 8.190 nan 0.000 0.518 129 K N -0.436 119.854 120.400 -0.184 0.000 2.412 129 K HA 0.361 4.681 4.320 -0.000 0.000 0.202 129 K C -0.218 175.968 176.600 -0.690 0.000 1.102 129 K CA -0.073 55.980 56.287 -0.390 0.000 1.027 129 K CB 0.600 32.863 32.500 -0.395 0.000 0.931 129 K HN 0.580 nan 8.250 nan 0.000 0.557 130 H N 0.249 119.279 119.070 -0.067 0.000 2.895 130 H HA 0.284 4.840 4.556 -0.000 0.000 0.373 130 H C -2.679 172.598 175.328 -0.085 0.000 1.174 130 H CA -1.997 54.010 56.048 -0.069 0.000 1.144 130 H CB 2.156 31.885 29.762 -0.054 0.000 1.793 130 H HN -0.120 nan 8.280 nan 0.000 0.551 131 P HA 0.052 nan 4.420 nan 0.000 0.279 131 P C 0.975 178.231 177.300 -0.073 0.000 1.282 131 P CA -0.411 62.668 63.100 -0.034 0.000 0.788 131 P CB 1.564 33.245 31.700 -0.032 0.000 1.139 132 V N 0.969 120.787 119.914 -0.161 0.000 2.233 132 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 132 V C 2.473 178.478 176.094 -0.148 0.000 1.050 132 V CA 2.185 64.344 62.300 -0.235 0.000 1.010 132 V CB -1.431 30.159 31.823 -0.388 0.000 0.637 132 V HN 0.600 nan 8.190 nan 0.000 0.444 133 K N -0.397 119.932 120.400 -0.118 0.000 2.366 133 K HA -0.214 4.106 4.320 -0.000 0.000 0.202 133 K C 1.696 178.253 176.600 -0.071 0.000 1.045 133 K CA 1.450 57.687 56.287 -0.084 0.000 0.934 133 K CB -0.139 32.324 32.500 -0.062 0.000 0.746 133 K HN 0.586 nan 8.250 nan 0.000 0.470 134 E N -1.192 118.968 120.200 -0.067 0.000 2.498 134 E HA 0.061 4.411 4.350 -0.000 0.000 0.203 134 E C 0.527 177.066 176.600 -0.101 0.000 1.013 134 E CA 0.165 56.519 56.400 -0.078 0.000 0.927 134 E CB 1.005 30.678 29.700 -0.045 0.000 1.012 134 E HN 0.422 nan 8.360 nan 0.000 0.482 135 G N 0.916 109.668 108.800 -0.080 0.000 2.159 135 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.227 135 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.227 135 G C 0.490 175.372 174.900 -0.029 0.000 0.986 135 G CA -0.196 44.863 45.100 -0.068 0.000 0.651 135 G HN 0.446 nan 8.290 nan 0.000 0.523 136 G N -1.196 107.598 108.800 -0.009 0.000 2.537 136 G HA2 0.522 4.482 3.960 -0.000 0.000 0.297 136 G HA3 0.522 4.482 3.960 -0.000 0.000 0.297 136 G C 0.398 175.262 174.900 -0.060 0.000 1.310 136 G CA 0.473 45.585 45.100 0.020 0.000 1.027 136 G HN 0.394 nan 8.290 nan 0.000 0.505 137 Q N -1.404 118.353 119.800 -0.072 0.000 2.159 137 Q HA 0.339 4.679 4.340 -0.000 0.000 0.217 137 Q C 0.202 176.225 176.000 0.039 0.000 0.818 137 Q CA -0.085 55.691 55.803 -0.046 0.000 1.008 137 Q CB -0.020 28.635 28.738 -0.138 0.000 1.148 137 Q HN 0.410 nan 8.270 nan 0.000 0.491 138 L N -0.326 120.884 121.223 -0.022 0.000 2.379 138 L HA 0.752 5.092 4.340 -0.000 0.000 0.269 138 L C 0.841 177.729 176.870 0.030 0.000 1.084 138 L CA -0.142 54.702 54.840 0.007 0.000 0.802 138 L CB 1.134 43.151 42.059 -0.070 0.000 1.175 138 L HN 0.301 nan 8.230 nan 0.000 0.448 139 G N 1.493 110.344 108.800 0.085 0.000 2.660 139 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 139 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 139 G C -0.618 174.122 174.900 -0.266 0.000 1.345 139 G CA -0.443 44.691 45.100 0.057 0.000 0.877 139 G HN 0.759 nan 8.290 nan 0.000 0.549 140 K N 0.300 120.301 120.400 -0.666 0.000 2.414 140 K HA 0.400 4.720 4.320 -0.000 0.000 0.272 140 K C 0.383 176.755 176.600 -0.380 0.000 0.993 140 K CA 0.116 55.683 56.287 -1.200 0.000 0.964 140 K CB 0.060 32.145 32.500 -0.692 0.000 0.925 140 K HN 0.635 nan 8.250 nan 0.000 0.487 141 H N 0.911 119.633 119.070 -0.580 0.000 2.864 141 H HA 0.170 4.726 4.556 -0.000 0.000 0.354 141 H C -0.830 174.383 175.328 -0.191 0.000 1.208 141 H CA -1.200 54.671 56.048 -0.294 0.000 1.191 141 H CB 1.613 31.238 29.762 -0.227 0.000 1.889 141 H HN 0.621 nan 8.280 nan 0.000 0.574 142 D N -0.005 120.404 120.400 0.015 0.000 2.329 142 D HA 0.046 4.686 4.640 -0.000 0.000 0.246 142 D C 0.845 177.164 176.300 0.031 0.000 1.111 142 D CA 0.055 54.058 54.000 0.005 0.000 0.941 142 D CB 1.578 42.373 40.800 -0.007 0.000 1.169 142 D HN 0.455 nan 8.370 nan 0.000 0.441 143 T N 0.674 115.246 114.554 0.031 0.000 2.833 143 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 143 T C 1.558 176.276 174.700 0.031 0.000 1.054 143 T CA 1.293 63.415 62.100 0.037 0.000 1.135 143 T CB 0.022 68.912 68.868 0.037 0.000 0.869 143 T HN 0.509 nan 8.240 nan 0.000 0.466 144 E N 0.301 120.516 120.200 0.025 0.000 2.216 144 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 144 E C 2.349 178.968 176.600 0.033 0.000 0.988 144 E CA 0.803 57.217 56.400 0.023 0.000 0.834 144 E CB -0.316 29.393 29.700 0.014 0.000 0.772 144 E HN 0.491 nan 8.360 nan 0.000 0.479 145 G N 1.594 110.420 108.800 0.043 0.000 2.414 145 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 145 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 145 G C 1.559 176.545 174.900 0.144 0.000 1.188 145 G CA 0.374 45.525 45.100 0.085 0.000 0.783 145 G HN 0.220 nan 8.290 nan 0.000 0.537 146 I N 1.513 122.136 120.570 0.089 0.000 2.286 146 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 146 I C 2.112 178.232 176.117 0.004 0.000 1.115 146 I CA 1.239 62.532 61.300 -0.012 0.000 1.392 146 I CB -0.651 37.318 38.000 -0.051 0.000 1.065 146 I HN 0.091 nan 8.210 nan 0.000 0.418 147 D N 0.839 121.252 120.400 0.023 0.000 2.117 147 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 147 D C 1.843 178.158 176.300 0.024 0.000 0.987 147 D CA 1.157 55.169 54.000 0.020 0.000 0.829 147 D CB -0.137 40.675 40.800 0.021 0.000 0.961 147 D HN 0.320 nan 8.370 nan 0.000 0.460 148 D N -0.054 120.367 120.400 0.036 0.000 2.097 148 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 148 D C 2.171 178.498 176.300 0.046 0.000 0.989 148 D CA 0.457 54.480 54.000 0.039 0.000 0.827 148 D CB -0.287 40.541 40.800 0.046 0.000 0.966 148 D HN 0.138 nan 8.370 nan 0.000 0.456 149 L N 1.129 122.385 121.223 0.055 0.000 1.976 149 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 149 L C 2.396 179.289 176.870 0.038 0.000 1.071 149 L CA 1.424 56.297 54.840 0.056 0.000 0.746 149 L CB -0.813 41.266 42.059 0.033 0.000 0.890 149 L HN -0.012 nan 8.230 nan 0.000 0.432 150 L N -0.680 120.553 121.223 0.016 0.000 2.043 150 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 150 L C 2.549 179.430 176.870 0.018 0.000 1.075 150 L CA 1.753 56.601 54.840 0.013 0.000 0.752 150 L CB -0.591 41.469 42.059 0.002 0.000 0.891 150 L HN 0.401 nan 8.230 nan 0.000 0.432 151 E N -0.256 119.954 120.200 0.018 0.000 2.106 151 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 151 E C 2.233 178.842 176.600 0.015 0.000 0.984 151 E CA 0.997 57.404 56.400 0.012 0.000 0.806 151 E CB -0.111 29.596 29.700 0.011 0.000 0.750 151 E HN 0.486 nan 8.360 nan 0.000 0.458 152 A N 0.401 123.239 122.820 0.029 0.000 2.121 152 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 152 A C 1.784 179.401 177.584 0.055 0.000 1.154 152 A CA 0.964 53.023 52.037 0.037 0.000 0.679 152 A CB -0.138 18.893 19.000 0.052 0.000 0.795 152 A HN 0.163 nan 8.150 nan 0.000 0.458 153 M N -0.077 119.560 119.600 0.061 0.000 2.475 153 M HA 0.142 4.622 4.480 -0.000 0.000 0.283 153 M C 0.939 177.279 176.300 0.067 0.000 1.165 153 M CA -0.282 55.077 55.300 0.099 0.000 0.976 153 M CB 0.079 32.738 32.600 0.097 0.000 1.428 153 M HN 0.400 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.508 120.500 0.014 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 154 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535