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 1kqs_1_V 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 0.000 176.171 176.300 -0.215 0.000 1.140 1 M CA 0.000 55.145 55.300 -0.258 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.177 0.000 1.302 2 H N 1.673 120.718 119.070 -0.042 0.000 2.621 2 H HA 0.839 5.395 4.556 -0.000 0.000 0.360 2 H C -0.126 175.206 175.328 0.005 0.000 1.163 2 H CA -0.673 55.390 56.048 0.026 0.000 1.194 2 H CB 2.036 31.865 29.762 0.112 0.000 1.649 2 H HN 0.759 nan 8.280 nan 0.000 0.532 3 A N 3.429 126.358 122.820 0.181 0.000 2.260 3 A HA 0.370 4.690 4.320 -0.000 0.000 0.308 3 A C -0.732 176.911 177.584 0.099 0.000 1.254 3 A CA -0.516 51.572 52.037 0.084 0.000 0.874 3 A CB 0.181 19.207 19.000 0.043 0.000 1.153 3 A HN 0.565 nan 8.150 nan 0.000 0.527 4 L N 3.733 125.000 121.223 0.073 0.000 2.296 4 L HA 0.571 4.911 4.340 -0.000 0.000 0.286 4 L C -1.144 175.764 176.870 0.064 0.000 1.023 4 L CA -0.618 54.271 54.840 0.082 0.000 0.812 4 L CB 1.781 43.871 42.059 0.052 0.000 1.223 4 L HN 0.460 nan 8.230 nan 0.000 0.421 5 V N 4.150 124.104 119.914 0.066 0.000 2.482 5 V HA 0.205 4.325 4.120 -0.000 0.000 0.295 5 V C -0.112 176.031 176.094 0.082 0.000 1.026 5 V CA -0.663 61.676 62.300 0.065 0.000 0.856 5 V CB 1.715 33.561 31.823 0.038 0.000 1.001 5 V HN 0.768 nan 8.190 nan 0.000 0.424 6 Q N 4.003 123.860 119.800 0.095 0.000 2.286 6 Q HA 0.351 4.691 4.340 -0.000 0.000 0.267 6 Q C -0.088 175.975 176.000 0.106 0.000 1.028 6 Q CA 0.180 56.042 55.803 0.097 0.000 0.901 6 Q CB 0.856 29.636 28.738 0.070 0.000 1.183 6 Q HN 0.809 nan 8.270 nan 0.000 0.392 7 L N 3.147 124.437 121.223 0.113 0.000 2.701 7 L HA 0.344 4.684 4.340 -0.000 0.000 0.238 7 L C 0.347 177.292 176.870 0.124 0.000 1.106 7 L CA -0.021 54.888 54.840 0.114 0.000 0.898 7 L CB 0.411 42.504 42.059 0.056 0.000 1.188 7 L HN 0.553 nan 8.230 nan 0.000 0.508 8 R N -0.107 120.484 120.500 0.150 0.000 2.670 8 R HA 0.501 4.841 4.340 -0.000 0.000 0.289 8 R C 0.102 176.481 176.300 0.131 0.000 0.965 8 R CA -0.543 55.662 56.100 0.175 0.000 0.899 8 R CB 1.865 32.347 30.300 0.302 0.000 1.173 8 R HN -0.031 nan 8.270 nan 0.000 0.456 9 G N 0.556 109.408 108.800 0.086 0.000 2.684 9 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.255 9 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.255 9 G C 0.691 175.573 174.900 -0.030 0.000 1.219 9 G CA -0.307 44.809 45.100 0.026 0.000 0.901 9 G HN 0.841 nan 8.290 nan 0.000 0.548 10 E N -1.224 118.938 120.200 -0.063 0.000 2.158 10 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 10 E C 0.746 177.286 176.600 -0.100 0.000 0.982 10 E CA 0.118 56.451 56.400 -0.112 0.000 0.823 10 E CB -0.261 29.381 29.700 -0.096 0.000 0.766 10 E HN 0.131 nan 8.360 nan 0.000 0.468 11 V N 3.450 123.330 119.914 -0.056 0.000 2.506 11 V HA -0.138 3.982 4.120 -0.000 0.000 0.296 11 V C 0.281 176.343 176.094 -0.052 0.000 1.004 11 V CA 0.848 63.120 62.300 -0.046 0.000 1.150 11 V CB -0.653 31.157 31.823 -0.022 0.000 0.911 11 V HN 0.506 nan 8.190 nan 0.000 0.476 12 N N 0.684 119.341 118.700 -0.072 0.000 2.980 12 N HA -0.191 4.549 4.740 -0.000 0.000 0.219 12 N C 0.172 175.590 175.510 -0.154 0.000 0.883 12 N CA 1.635 54.631 53.050 -0.089 0.000 1.018 12 N CB -0.822 37.635 38.487 -0.049 0.000 1.041 12 N HN 0.907 nan 8.380 nan 0.000 0.592 13 M N 0.734 120.217 119.600 -0.195 0.000 2.235 13 M HA 0.299 4.779 4.480 -0.000 0.000 0.351 13 M C 0.340 176.470 176.300 -0.284 0.000 1.178 13 M CA -0.199 54.896 55.300 -0.342 0.000 1.143 13 M CB 0.703 32.885 32.600 -0.697 0.000 1.530 13 M HN -0.034 nan 8.290 nan 0.000 0.461 14 H N 2.951 121.932 119.070 -0.149 0.000 3.115 14 H HA -0.034 4.522 4.556 -0.000 0.000 0.324 14 H C 0.845 176.098 175.328 -0.125 0.000 1.007 14 H CA 0.865 56.856 56.048 -0.094 0.000 1.385 14 H CB 0.537 30.273 29.762 -0.043 0.000 1.351 14 H HN 0.862 nan 8.280 nan 0.000 0.592 15 T N 1.877 116.463 114.554 0.054 0.000 2.708 15 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 15 T C 1.559 176.246 174.700 -0.021 0.000 1.037 15 T CA 1.567 63.661 62.100 -0.009 0.000 1.146 15 T CB -0.149 68.718 68.868 -0.001 0.000 0.865 15 T HN 0.728 nan 8.240 nan 0.000 0.435 16 D N 1.134 121.532 120.400 -0.003 0.000 2.309 16 D HA -0.082 4.558 4.640 -0.000 0.000 0.212 16 D C 1.816 178.095 176.300 -0.034 0.000 0.968 16 D CA 0.714 54.698 54.000 -0.027 0.000 0.882 16 D CB -0.504 40.273 40.800 -0.038 0.000 0.918 16 D HN 0.427 nan 8.370 nan 0.000 0.503 17 I N -0.276 120.275 120.570 -0.031 0.000 2.429 17 I HA -0.127 4.043 4.170 -0.000 0.000 0.247 17 I C 2.762 178.806 176.117 -0.122 0.000 1.099 17 I CA 0.333 61.595 61.300 -0.063 0.000 1.422 17 I CB -0.322 37.626 38.000 -0.088 0.000 1.112 17 I HN 0.001 nan 8.210 nan 0.000 0.430 18 Q N 1.011 120.719 119.800 -0.153 0.000 2.124 18 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 18 Q C 1.625 177.551 176.000 -0.123 0.000 0.977 18 Q CA 1.773 57.478 55.803 -0.163 0.000 0.850 18 Q CB 0.105 28.752 28.738 -0.152 0.000 0.901 18 Q HN 0.424 nan 8.270 nan 0.000 0.429 19 D N -0.605 119.742 120.400 -0.088 0.000 2.144 19 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 19 D C 1.779 178.031 176.300 -0.079 0.000 0.984 19 D CA 1.509 55.466 54.000 -0.071 0.000 0.834 19 D CB -0.259 40.511 40.800 -0.049 0.000 0.955 19 D HN 0.252 nan 8.370 nan 0.000 0.465 20 T N 1.306 115.814 114.554 -0.075 0.000 2.708 20 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 20 T C 2.231 176.882 174.700 -0.081 0.000 1.037 20 T CA 0.513 62.573 62.100 -0.067 0.000 1.146 20 T CB -0.320 68.518 68.868 -0.050 0.000 0.865 20 T HN 0.128 nan 8.240 nan 0.000 0.435 21 L N 0.638 121.800 121.223 -0.103 0.000 2.079 21 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 21 L C 2.687 179.427 176.870 -0.217 0.000 1.081 21 L CA 1.476 56.241 54.840 -0.126 0.000 0.752 21 L CB -0.529 41.449 42.059 -0.135 0.000 0.896 21 L HN 0.375 nan 8.230 nan 0.000 0.433 22 E N -0.436 119.610 120.200 -0.256 0.000 2.152 22 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 22 E C 2.276 178.755 176.600 -0.202 0.000 0.983 22 E CA 0.896 57.052 56.400 -0.406 0.000 0.818 22 E CB -0.007 29.564 29.700 -0.215 0.000 0.758 22 E HN 0.484 nan 8.360 nan 0.000 0.467 23 M N 0.187 119.726 119.600 -0.101 0.000 2.374 23 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 23 M C 1.232 177.524 176.300 -0.014 0.000 1.067 23 M CA 0.932 56.207 55.300 -0.041 0.000 1.103 23 M CB 0.232 32.804 32.600 -0.046 0.000 1.402 23 M HN 0.073 nan 8.290 nan 0.000 0.444 24 L N 0.415 121.618 121.223 -0.032 0.000 2.728 24 L HA 0.148 4.488 4.340 -0.000 0.000 0.235 24 L C 0.105 176.976 176.870 0.002 0.000 1.197 24 L CA -0.280 54.576 54.840 0.027 0.000 0.992 24 L CB -0.468 41.613 42.059 0.036 0.000 1.263 24 L HN 0.384 nan 8.230 nan 0.000 0.484 25 N N 1.206 119.888 118.700 -0.030 0.000 2.741 25 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 25 N C 0.028 175.533 175.510 -0.007 0.000 1.112 25 N CA 1.194 54.264 53.050 0.033 0.000 0.750 25 N CB -1.261 37.289 38.487 0.106 0.000 1.119 25 N HN 0.577 nan 8.380 nan 0.000 0.561 26 I N -1.907 118.543 120.570 -0.201 0.000 2.355 26 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 26 I C 0.311 176.218 176.117 -0.350 0.000 0.999 26 I CA -0.572 60.676 61.300 -0.087 0.000 1.163 26 I CB 1.003 38.997 38.000 -0.009 0.000 1.316 26 I HN -0.075 nan 8.210 nan 0.000 0.454 27 H N 4.761 123.773 119.070 -0.098 0.000 2.784 27 H HA 0.450 5.006 4.556 -0.000 0.000 0.273 27 H C -0.675 174.225 175.328 -0.714 0.000 1.112 27 H CA -0.225 55.608 56.048 -0.358 0.000 1.162 27 H CB 0.230 29.759 29.762 -0.389 0.000 1.586 27 H HN 0.581 nan 8.280 nan 0.000 0.548 28 H N -0.855 118.045 119.070 -0.284 0.000 3.016 28 H HA 0.224 4.780 4.556 -0.000 0.000 0.362 28 H C -0.489 174.676 175.328 -0.272 0.000 1.233 28 H CA -0.926 54.873 56.048 -0.415 0.000 1.124 28 H CB 1.718 30.969 29.762 -0.851 0.000 1.850 28 H HN -0.122 nan 8.280 nan 0.000 0.549 29 V N 2.551 122.465 119.914 0.000 0.000 2.763 29 V HA -0.101 4.019 4.120 -0.000 0.000 0.306 29 V C 0.778 176.925 176.094 0.088 0.000 1.059 29 V CA 0.486 62.813 62.300 0.044 0.000 1.138 29 V CB 0.205 32.057 31.823 0.048 0.000 0.940 29 V HN 0.901 nan 8.190 nan 0.000 0.489 30 N N 0.702 119.479 118.700 0.128 0.000 2.965 30 N HA -0.181 4.559 4.740 -0.000 0.000 0.232 30 N C 0.241 175.901 175.510 0.249 0.000 0.913 30 N CA 1.213 54.359 53.050 0.161 0.000 0.981 30 N CB -1.333 37.229 38.487 0.125 0.000 1.077 30 N HN 0.900 nan 8.380 nan 0.000 0.589 31 H N -0.315 118.802 119.070 0.078 0.000 2.652 31 H HA 0.398 4.954 4.556 -0.000 0.000 0.349 31 H C 0.228 175.587 175.328 0.052 0.000 1.099 31 H CA 0.131 56.224 56.048 0.075 0.000 1.417 31 H CB 1.407 31.240 29.762 0.117 0.000 1.457 31 H HN 0.298 nan 8.280 nan 0.000 0.568 32 C N 3.320 122.682 119.300 0.104 0.000 2.563 32 C HA 0.562 5.022 4.460 -0.000 0.000 0.314 32 C C 0.078 175.087 174.990 0.032 0.000 1.199 32 C CA -0.142 58.911 59.018 0.059 0.000 1.564 32 C CB 1.483 29.242 27.740 0.031 0.000 2.173 32 C HN 0.853 nan 8.230 nan 0.000 0.485 33 T N 4.065 118.636 114.554 0.029 0.000 2.901 33 T HA 0.643 4.993 4.350 -0.000 0.000 0.293 33 T C -1.494 173.201 174.700 -0.008 0.000 1.084 33 T CA -0.484 61.622 62.100 0.010 0.000 1.008 33 T CB 1.087 69.967 68.868 0.020 0.000 1.170 33 T HN 0.702 nan 8.240 nan 0.000 0.509 34 L N 3.211 124.412 121.223 -0.037 0.000 2.280 34 L HA 0.750 5.090 4.340 -0.000 0.000 0.287 34 L C -0.380 176.408 176.870 -0.137 0.000 1.023 34 L CA -1.109 53.692 54.840 -0.064 0.000 0.819 34 L CB 1.553 43.570 42.059 -0.070 0.000 1.212 34 L HN 0.372 nan 8.230 nan 0.000 0.420 35 V N 5.379 125.189 119.914 -0.173 0.000 2.540 35 V HA 0.602 4.722 4.120 -0.000 0.000 0.302 35 V C -2.410 173.427 176.094 -0.428 0.000 1.035 35 V CA -2.156 59.903 62.300 -0.401 0.000 0.873 35 V CB 2.512 34.119 31.823 -0.359 0.000 0.992 35 V HN 0.471 nan 8.190 nan 0.000 0.428 36 P HA 0.176 nan 4.420 nan 0.000 0.269 36 P C -0.815 176.322 177.300 -0.273 0.000 1.209 36 P CA 0.139 63.016 63.100 -0.372 0.000 0.776 36 P CB 0.333 31.847 31.700 -0.310 0.000 0.876 37 E N 1.344 121.436 120.200 -0.180 0.000 1.932 37 E HA 0.178 4.528 4.350 -0.000 0.000 0.259 37 E C -0.364 176.230 176.600 -0.011 0.000 1.099 37 E CA -0.057 56.279 56.400 -0.107 0.000 0.970 37 E CB -0.011 29.578 29.700 -0.186 0.000 1.143 37 E HN 0.396 nan 8.360 nan 0.000 0.441 38 T N 0.634 115.236 114.554 0.079 0.000 2.926 38 T HA 0.107 4.457 4.350 -0.000 0.000 0.289 38 T C 0.705 175.460 174.700 0.091 0.000 1.054 38 T CA -0.859 61.302 62.100 0.101 0.000 1.015 38 T CB 1.576 70.548 68.868 0.174 0.000 1.167 38 T HN 0.173 nan 8.240 nan 0.000 0.526 39 D N 1.168 121.600 120.400 0.052 0.000 2.104 39 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 39 D C 2.229 178.541 176.300 0.019 0.000 0.994 39 D CA 1.509 55.528 54.000 0.031 0.000 0.830 39 D CB -0.403 40.405 40.800 0.014 0.000 0.959 39 D HN 0.595 nan 8.370 nan 0.000 0.452 40 A N 0.045 122.863 122.820 -0.004 0.000 1.902 40 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 40 A C 2.115 179.644 177.584 -0.092 0.000 1.181 40 A CA 1.204 53.193 52.037 -0.079 0.000 0.623 40 A CB -1.092 17.816 19.000 -0.154 0.000 0.818 40 A HN 0.298 nan 8.150 nan 0.000 0.443 41 Y N -1.063 119.219 120.300 -0.030 0.000 2.395 41 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 41 Y C 2.611 178.480 175.900 -0.051 0.000 1.123 41 Y CA 1.339 59.416 58.100 -0.039 0.000 1.227 41 Y CB -0.031 38.408 38.460 -0.035 0.000 1.012 41 Y HN 0.281 nan 8.280 nan 0.000 0.552 42 R N 0.031 120.602 120.500 0.118 0.000 2.075 42 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 42 R C 2.479 178.780 176.300 0.001 0.000 1.126 42 R CA 1.305 57.434 56.100 0.048 0.000 0.963 42 R CB -0.682 29.650 30.300 0.053 0.000 0.858 42 R HN 0.384 nan 8.270 nan 0.000 0.435 43 G N 0.664 109.465 108.800 0.000 0.000 2.442 43 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 43 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 43 G C 1.415 176.297 174.900 -0.029 0.000 1.141 43 G CA 0.871 45.960 45.100 -0.017 0.000 0.763 43 G HN 0.233 nan 8.290 nan 0.000 0.554 44 M N 0.552 120.134 119.600 -0.030 0.000 2.077 44 M HA -0.057 4.423 4.480 -0.000 0.000 0.261 44 M C 2.882 179.154 176.300 -0.047 0.000 1.070 44 M CA 1.682 56.962 55.300 -0.032 0.000 1.125 44 M CB -0.621 31.966 32.600 -0.023 0.000 1.339 44 M HN 0.212 nan 8.290 nan 0.000 0.409 45 V N -1.178 118.684 119.914 -0.087 0.000 2.594 45 V HA -0.128 3.992 4.120 -0.000 0.000 0.253 45 V C 2.303 178.272 176.094 -0.209 0.000 1.069 45 V CA 1.740 63.908 62.300 -0.220 0.000 1.082 45 V CB -1.590 29.945 31.823 -0.480 0.000 0.680 45 V HN 0.376 nan 8.190 nan 0.000 0.469 46 A N 0.540 123.285 122.820 -0.125 0.000 1.898 46 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 46 A C 2.408 179.993 177.584 0.002 0.000 1.181 46 A CA 2.031 54.038 52.037 -0.049 0.000 0.620 46 A CB -0.609 18.380 19.000 -0.018 0.000 0.819 46 A HN 0.627 nan 8.150 nan 0.000 0.442 47 K N -0.509 119.893 120.400 0.003 0.000 2.211 47 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 47 K C 1.220 177.876 176.600 0.094 0.000 1.050 47 K CA 1.235 57.544 56.287 0.037 0.000 0.945 47 K CB -0.044 32.463 32.500 0.012 0.000 0.732 47 K HN 0.245 nan 8.250 nan 0.000 0.451 48 V N 1.807 121.766 119.914 0.074 0.000 3.590 48 V HA -0.111 4.009 4.120 -0.000 0.000 0.265 48 V C 1.843 178.054 176.094 0.196 0.000 1.239 48 V CA 0.507 62.897 62.300 0.150 0.000 1.117 48 V CB -0.228 31.633 31.823 0.062 0.000 0.818 48 V HN 0.474 nan 8.190 nan 0.000 0.451 49 N N 1.647 120.414 118.700 0.111 0.000 2.202 49 N HA -0.272 4.468 4.740 -0.000 0.000 0.197 49 N C 1.121 176.690 175.510 0.097 0.000 0.995 49 N CA 2.198 55.333 53.050 0.141 0.000 0.894 49 N CB -0.042 38.519 38.487 0.122 0.000 1.010 49 N HN 0.527 nan 8.380 nan 0.000 0.453 50 D N -1.398 118.992 120.400 -0.017 0.000 2.340 50 D HA -0.002 4.638 4.640 -0.000 0.000 0.220 50 D C 0.123 176.038 176.300 -0.642 0.000 1.039 50 D CA 0.296 54.084 54.000 -0.353 0.000 0.866 50 D CB -0.041 40.426 40.800 -0.554 0.000 0.913 50 D HN 0.379 nan 8.370 nan 0.000 0.523 51 F N 0.109 120.079 119.950 0.034 0.000 2.775 51 F HA 0.250 4.777 4.527 -0.000 0.000 0.313 51 F C 0.276 176.093 175.800 0.029 0.000 1.121 51 F CA -0.398 57.613 58.000 0.018 0.000 1.206 51 F CB 0.873 39.878 39.000 0.007 0.000 1.052 51 F HN -0.302 nan 8.300 nan 0.000 0.524 52 V N -0.142 119.876 119.914 0.174 0.000 3.103 52 V HA 0.907 5.027 4.120 -0.000 0.000 0.311 52 V C -1.373 174.797 176.094 0.128 0.000 1.322 52 V CA -1.015 61.378 62.300 0.155 0.000 1.063 52 V CB 2.295 34.223 31.823 0.175 0.000 1.090 52 V HN -0.027 nan 8.190 nan 0.000 0.462 53 A N 1.910 124.781 122.820 0.085 0.000 2.381 53 A HA 0.917 5.237 4.320 -0.000 0.000 0.299 53 A C -1.219 176.323 177.584 -0.070 0.000 1.049 53 A CA -0.342 51.633 52.037 -0.103 0.000 0.715 53 A CB 1.122 19.975 19.000 -0.244 0.000 1.222 53 A HN 1.454 nan 8.150 nan 0.000 0.428 54 F N 0.580 120.363 119.950 -0.277 0.000 2.664 54 F HA 0.985 5.512 4.527 -0.000 0.000 0.317 54 F C 0.172 175.817 175.800 -0.258 0.000 1.108 54 F CA -0.406 57.458 58.000 -0.227 0.000 0.957 54 F CB 1.281 40.182 39.000 -0.164 0.000 1.365 54 F HN 1.397 nan 8.300 nan 0.000 0.475 55 G N 0.283 109.023 108.800 -0.098 0.000 2.320 55 G HA2 0.317 4.277 3.960 -0.000 0.000 0.297 55 G HA3 0.317 4.277 3.960 -0.000 0.000 0.297 55 G C -2.357 172.677 174.900 0.224 0.000 1.344 55 G CA -0.940 44.078 45.100 -0.136 0.000 0.851 55 G HN 1.039 nan 8.290 nan 0.000 0.567 56 E N 1.354 121.738 120.200 0.307 0.000 2.081 56 E HA 0.508 4.858 4.350 -0.000 0.000 0.281 56 E C -2.070 174.590 176.600 0.101 0.000 0.986 56 E CA -1.945 54.598 56.400 0.239 0.000 0.796 56 E CB 1.568 31.380 29.700 0.186 0.000 1.085 56 E HN 0.274 nan 8.360 nan 0.000 0.398 57 P HA 0.032 nan 4.420 nan 0.000 0.276 57 P C -0.628 176.690 177.300 0.029 0.000 1.252 57 P CA -0.481 62.641 63.100 0.036 0.000 0.802 57 P CB 1.207 32.921 31.700 0.023 0.000 1.035 58 S N -0.038 115.679 115.700 0.027 0.000 2.610 58 S HA 0.088 4.558 4.470 -0.000 0.000 0.273 58 S C 1.428 176.046 174.600 0.030 0.000 1.274 58 S CA -0.214 58.004 58.200 0.030 0.000 1.023 58 S CB 1.103 64.320 63.200 0.029 0.000 0.962 58 S HN 0.450 nan 8.310 nan 0.000 0.523 59 Q N 1.522 121.347 119.800 0.042 0.000 2.047 59 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 59 Q C 1.748 177.773 176.000 0.041 0.000 1.005 59 Q CA 2.808 58.644 55.803 0.055 0.000 0.866 59 Q CB -0.627 28.163 28.738 0.086 0.000 0.938 59 Q HN 0.913 nan 8.270 nan 0.000 0.414 60 E N -0.872 119.349 120.200 0.036 0.000 2.033 60 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 60 E C 2.126 178.738 176.600 0.019 0.000 1.011 60 E CA 1.818 58.234 56.400 0.027 0.000 0.815 60 E CB -0.495 29.218 29.700 0.023 0.000 0.755 60 E HN 0.445 nan 8.360 nan 0.000 0.451 61 T N 2.044 116.608 114.554 0.017 0.000 2.665 61 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 61 T C 1.896 176.600 174.700 0.007 0.000 1.035 61 T CA 1.279 63.386 62.100 0.012 0.000 1.151 61 T CB -0.378 68.499 68.868 0.014 0.000 0.862 61 T HN 0.029 nan 8.240 nan 0.000 0.438 62 L N 1.294 122.521 121.223 0.008 0.000 2.042 62 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 62 L C 2.316 179.184 176.870 -0.004 0.000 1.076 62 L CA 1.817 56.656 54.840 -0.002 0.000 0.749 62 L CB -0.738 41.318 42.059 -0.006 0.000 0.893 62 L HN 0.281 nan 8.230 nan 0.000 0.432 63 E N -1.263 118.942 120.200 0.007 0.000 2.085 63 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 63 E C 1.928 178.529 176.600 0.002 0.000 0.994 63 E CA 1.894 58.300 56.400 0.009 0.000 0.801 63 E CB -0.160 29.553 29.700 0.022 0.000 0.743 63 E HN 0.575 nan 8.360 nan 0.000 0.453 64 T N 0.573 115.128 114.554 0.002 0.000 2.708 64 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 64 T C 2.065 176.757 174.700 -0.013 0.000 1.037 64 T CA 1.156 63.254 62.100 -0.004 0.000 1.146 64 T CB -0.256 68.610 68.868 -0.002 0.000 0.865 64 T HN -0.022 nan 8.240 nan 0.000 0.435 65 V N 1.407 121.313 119.914 -0.013 0.000 2.295 65 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 65 V C 2.536 178.610 176.094 -0.034 0.000 1.049 65 V CA 1.386 63.674 62.300 -0.020 0.000 1.024 65 V CB -0.687 31.127 31.823 -0.015 0.000 0.648 65 V HN 0.419 nan 8.190 nan 0.000 0.447 66 L N -0.081 121.122 121.223 -0.034 0.000 2.013 66 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 66 L C 2.723 179.560 176.870 -0.056 0.000 1.073 66 L CA 1.877 56.688 54.840 -0.048 0.000 0.753 66 L CB -0.766 41.271 42.059 -0.036 0.000 0.890 66 L HN 0.400 nan 8.230 nan 0.000 0.432 67 A N -1.245 121.554 122.820 -0.034 0.000 1.877 67 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 67 A C 2.409 179.966 177.584 -0.046 0.000 1.186 67 A CA 2.475 54.493 52.037 -0.031 0.000 0.620 67 A CB -0.900 18.093 19.000 -0.010 0.000 0.822 67 A HN 0.401 nan 8.150 nan 0.000 0.443 68 T N -1.858 112.671 114.554 -0.042 0.000 2.896 68 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 68 T C 1.454 176.120 174.700 -0.058 0.000 1.050 68 T CA 1.105 63.178 62.100 -0.046 0.000 1.140 68 T CB -0.127 68.719 68.868 -0.038 0.000 0.877 68 T HN 0.336 nan 8.240 nan 0.000 0.457 69 R N 0.517 120.978 120.500 -0.065 0.000 2.596 69 R HA 0.511 4.851 4.340 -0.000 0.000 0.369 69 R C 0.095 176.329 176.300 -0.109 0.000 1.042 69 R CA -0.150 55.904 56.100 -0.078 0.000 1.120 69 R CB 0.158 30.423 30.300 -0.060 0.000 1.353 69 R HN 0.337 nan 8.270 nan 0.000 0.564 70 A N 1.139 123.880 122.820 -0.131 0.000 2.302 70 A HA 0.552 4.872 4.320 -0.000 0.000 0.285 70 A C -0.256 177.184 177.584 -0.240 0.000 1.105 70 A CA -0.130 51.804 52.037 -0.172 0.000 0.816 70 A CB 0.936 19.830 19.000 -0.176 0.000 1.067 70 A HN 0.161 nan 8.150 nan 0.000 0.489 71 E N 0.920 120.967 120.200 -0.255 0.000 2.393 71 E HA 0.426 4.776 4.350 -0.000 0.000 0.273 71 E C -2.792 173.612 176.600 -0.326 0.000 0.918 71 E CA -1.924 54.301 56.400 -0.291 0.000 0.773 71 E CB 2.138 31.730 29.700 -0.180 0.000 1.275 71 E HN 0.402 nan 8.360 nan 0.000 0.451 72 P HA 0.010 nan 4.420 nan 0.000 0.273 72 P C 0.495 177.751 177.300 -0.073 0.000 1.250 72 P CA -0.407 62.568 63.100 -0.208 0.000 0.793 72 P CB 0.572 32.228 31.700 -0.073 0.000 1.011 73 L N -0.251 120.976 121.223 0.007 0.000 2.187 73 L HA -0.069 4.271 4.340 -0.000 0.000 0.213 73 L C 0.582 177.455 176.870 0.006 0.000 1.100 73 L CA 1.979 56.828 54.840 0.014 0.000 0.765 73 L CB -0.796 41.288 42.059 0.042 0.000 0.904 73 L HN 0.433 nan 8.230 nan 0.000 0.437 74 E N -2.288 117.918 120.200 0.010 0.000 2.321 74 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 74 E C -0.311 176.294 176.600 0.007 0.000 0.902 74 E CA -0.130 56.275 56.400 0.009 0.000 0.758 74 E CB 1.734 31.447 29.700 0.021 0.000 1.213 74 E HN 0.052 nan 8.360 nan 0.000 0.426 75 G N 2.162 110.961 108.800 -0.002 0.000 2.661 75 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.685 75 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.685 75 G C -0.133 174.753 174.900 -0.025 0.000 1.298 75 G CA -0.388 44.712 45.100 0.000 0.000 0.855 75 G HN 0.601 nan 8.290 nan 0.000 0.560 76 D N 0.399 120.790 120.400 -0.014 0.000 2.194 76 D HA 0.233 4.873 4.640 -0.000 0.000 0.204 76 D C 2.085 178.355 176.300 -0.050 0.000 0.964 76 D CA 1.395 55.377 54.000 -0.030 0.000 0.846 76 D CB -0.329 40.465 40.800 -0.009 0.000 0.962 76 D HN 1.306 nan 8.370 nan 0.000 0.490 77 A N 1.835 124.645 122.820 -0.016 0.000 2.552 77 A HA -0.170 4.150 4.320 -0.000 0.000 0.275 77 A C -0.280 177.209 177.584 -0.159 0.000 0.917 77 A CA 0.508 52.540 52.037 -0.009 0.000 1.021 77 A CB -0.102 18.969 19.000 0.118 0.000 0.774 77 A HN 0.001 nan 8.150 nan 0.000 0.426 78 D N 1.603 121.950 120.400 -0.089 0.000 2.351 78 D HA 0.350 4.990 4.640 -0.000 0.000 0.251 78 D C 0.051 176.208 176.300 -0.238 0.000 1.137 78 D CA -0.015 53.904 54.000 -0.135 0.000 0.879 78 D CB 1.116 41.893 40.800 -0.038 0.000 1.181 78 D HN 0.221 nan 8.370 nan 0.000 0.448 79 V N 3.862 123.564 119.914 -0.354 0.000 2.313 79 V HA 0.133 4.253 4.120 -0.000 0.000 0.252 79 V C 0.028 176.091 176.094 -0.052 0.000 1.112 79 V CA -0.412 61.653 62.300 -0.393 0.000 0.984 79 V CB -0.242 31.267 31.823 -0.523 0.000 1.157 79 V HN 0.497 nan 8.190 nan 0.000 0.493 80 D N 1.480 121.951 120.400 0.118 0.000 2.506 80 D HA 0.292 4.932 4.640 -0.000 0.000 0.254 80 D C 0.776 177.192 176.300 0.194 0.000 1.089 80 D CA -0.866 53.207 54.000 0.121 0.000 1.050 80 D CB 0.783 41.643 40.800 0.101 0.000 1.221 80 D HN 0.086 nan 8.370 nan 0.000 0.589 81 D N -0.160 120.322 120.400 0.137 0.000 2.154 81 D HA -0.274 4.366 4.640 -0.000 0.000 0.190 81 D C 1.490 177.883 176.300 0.156 0.000 1.003 81 D CA 1.777 55.859 54.000 0.136 0.000 0.849 81 D CB -0.044 40.810 40.800 0.090 0.000 0.942 81 D HN 0.763 nan 8.370 nan 0.000 0.446 82 E N -0.278 120.004 120.200 0.137 0.000 2.097 82 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 82 E C 2.147 178.832 176.600 0.141 0.000 1.000 82 E CA 1.301 57.766 56.400 0.108 0.000 0.804 82 E CB -0.300 29.454 29.700 0.089 0.000 0.740 82 E HN 0.389 nan 8.360 nan 0.000 0.454 83 W N 0.547 121.898 121.300 0.084 0.000 2.333 83 W HA -0.258 4.402 4.660 0.000 0.000 0.316 83 W C 2.170 178.798 176.519 0.182 0.000 1.215 83 W CA 2.077 59.526 57.345 0.173 0.000 1.278 83 W CB -0.503 29.049 29.460 0.152 0.000 1.154 83 W HN -0.048 nan 8.180 nan 0.000 0.486 84 V N 1.331 121.581 119.914 0.559 0.000 2.282 84 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 84 V C 2.406 178.615 176.094 0.191 0.000 1.057 84 V CA 2.371 64.933 62.300 0.437 0.000 1.032 84 V CB -1.990 30.028 31.823 0.326 0.000 0.645 84 V HN 0.388 nan 8.190 nan 0.000 0.447 85 A N -0.154 122.732 122.820 0.112 0.000 1.858 85 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 85 A C 2.111 179.645 177.584 -0.083 0.000 1.190 85 A CA 1.757 53.811 52.037 0.028 0.000 0.617 85 A CB -0.530 18.482 19.000 0.020 0.000 0.827 85 A HN 0.636 nan 8.150 nan 0.000 0.443 86 E N -1.351 118.736 120.200 -0.188 0.000 2.516 86 E HA -0.103 4.247 4.350 -0.000 0.000 0.199 86 E C 0.883 177.103 176.600 -0.633 0.000 1.069 86 E CA 0.653 56.823 56.400 -0.382 0.000 0.876 86 E CB -0.052 29.372 29.700 -0.459 0.000 0.843 86 E HN 0.715 nan 8.360 nan 0.000 0.530 87 H N -1.211 117.614 119.070 -0.408 0.000 3.400 87 H HA 0.196 4.752 4.556 -0.000 0.000 0.251 87 H C 0.559 175.746 175.328 -0.236 0.000 1.040 87 H CA 0.477 56.209 56.048 -0.526 0.000 1.175 87 H CB 1.112 30.051 29.762 -1.373 0.000 1.487 87 H HN -0.030 nan 8.280 nan 0.000 0.505 88 T N 0.296 114.871 114.554 0.035 0.000 2.870 88 T HA 0.141 4.491 4.350 -0.000 0.000 0.277 88 T C 0.740 175.504 174.700 0.107 0.000 1.000 88 T CA -0.647 61.553 62.100 0.167 0.000 0.982 88 T CB 1.618 70.695 68.868 0.348 0.000 1.249 88 T HN -0.007 nan 8.240 nan 0.000 0.589 89 D N -0.572 119.901 120.400 0.122 0.000 2.317 89 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 89 D C 0.177 176.230 176.300 -0.412 0.000 0.966 89 D CA 1.027 54.915 54.000 -0.187 0.000 0.876 89 D CB 0.030 40.627 40.800 -0.338 0.000 0.927 89 D HN 0.406 nan 8.370 nan 0.000 0.519 90 Y N 1.114 121.448 120.300 0.057 0.000 2.340 90 Y HA 0.174 4.724 4.550 -0.000 0.000 0.327 90 Y C 1.554 177.482 175.900 0.046 0.000 1.321 90 Y CA -0.673 57.463 58.100 0.060 0.000 1.433 90 Y CB 0.600 39.112 38.460 0.087 0.000 1.373 90 Y HN -0.259 nan 8.280 nan 0.000 0.538 91 D N -0.661 119.833 120.400 0.157 0.000 2.392 91 D HA 0.057 4.697 4.640 -0.000 0.000 0.206 91 D C -0.439 175.929 176.300 0.112 0.000 1.046 91 D CA 0.670 54.725 54.000 0.091 0.000 0.865 91 D CB 0.375 41.203 40.800 0.047 0.000 0.969 91 D HN 0.658 nan 8.370 nan 0.000 0.509 92 D N -0.867 119.626 120.400 0.156 0.000 2.692 92 D HA 0.077 4.717 4.640 -0.000 0.000 0.290 92 D C 0.993 177.378 176.300 0.142 0.000 1.281 92 D CA -0.670 53.410 54.000 0.133 0.000 0.804 92 D CB 0.707 41.562 40.800 0.091 0.000 1.331 92 D HN -0.208 nan 8.370 nan 0.000 0.432 93 I N 0.394 121.031 120.570 0.112 0.000 2.118 93 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 93 I C 2.325 178.483 176.117 0.068 0.000 1.070 93 I CA 1.809 63.159 61.300 0.083 0.000 1.327 93 I CB -0.432 37.603 38.000 0.059 0.000 1.034 93 I HN 0.343 nan 8.210 nan 0.000 0.405 94 S N 0.723 116.467 115.700 0.073 0.000 2.374 94 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 94 S C 2.108 176.780 174.600 0.119 0.000 1.037 94 S CA 1.533 59.782 58.200 0.080 0.000 1.024 94 S CB -0.898 62.340 63.200 0.064 0.000 0.861 94 S HN 0.693 nan 8.310 nan 0.000 0.456 95 G N 1.582 110.470 108.800 0.147 0.000 2.446 95 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 95 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 95 G C 1.362 176.349 174.900 0.145 0.000 1.168 95 G CA 1.011 46.264 45.100 0.255 0.000 0.771 95 G HN 0.397 nan 8.290 nan 0.000 0.551 96 L N 1.543 122.735 121.223 -0.052 0.000 1.961 96 L HA 0.116 4.456 4.340 -0.000 0.000 0.210 96 L C 3.173 179.893 176.870 -0.251 0.000 1.072 96 L CA 2.327 56.917 54.840 -0.417 0.000 0.749 96 L CB -1.196 40.759 42.059 -0.173 0.000 0.889 96 L HN 0.276 nan 8.230 nan 0.000 0.432 97 A N -0.636 122.138 122.820 -0.076 0.000 1.881 97 A HA -0.379 3.941 4.320 -0.000 0.000 0.219 97 A C 2.347 179.921 177.584 -0.017 0.000 1.215 97 A CA 2.554 54.571 52.037 -0.035 0.000 0.648 97 A CB -1.595 17.418 19.000 0.021 0.000 0.832 97 A HN 0.599 nan 8.150 nan 0.000 0.455 98 F N 0.876 120.791 119.950 -0.058 0.000 2.091 98 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 98 F C 2.563 178.341 175.800 -0.037 0.000 1.103 98 F CA 1.652 59.637 58.000 -0.024 0.000 1.228 98 F CB -0.603 38.410 39.000 0.022 0.000 0.984 98 F HN 0.272 nan 8.300 nan 0.000 0.477 99 A N 0.520 123.298 122.820 -0.070 0.000 1.908 99 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 99 A C 2.326 179.774 177.584 -0.226 0.000 1.181 99 A CA 1.861 53.813 52.037 -0.142 0.000 0.627 99 A CB -1.168 17.722 19.000 -0.184 0.000 0.818 99 A HN 0.522 nan 8.150 nan 0.000 0.445 100 L N -0.885 120.202 121.223 -0.227 0.000 1.976 100 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 100 L C 2.628 179.381 176.870 -0.194 0.000 1.071 100 L CA 1.319 56.050 54.840 -0.181 0.000 0.746 100 L CB -0.626 41.344 42.059 -0.148 0.000 0.890 100 L HN 0.364 nan 8.230 nan 0.000 0.432 101 L N -0.185 120.908 121.223 -0.216 0.000 2.043 101 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 101 L C 2.546 179.251 176.870 -0.276 0.000 1.075 101 L CA 1.695 56.405 54.840 -0.218 0.000 0.752 101 L CB -0.478 41.466 42.059 -0.192 0.000 0.891 101 L HN 0.412 nan 8.230 nan 0.000 0.432 102 S N -1.310 114.141 115.700 -0.415 0.000 2.650 102 S HA -0.013 4.457 4.470 -0.000 0.000 0.219 102 S C 0.483 174.953 174.600 -0.218 0.000 0.960 102 S CA -0.190 57.786 58.200 -0.373 0.000 0.925 102 S CB -0.352 62.489 63.200 -0.597 0.000 0.775 102 S HN 0.492 nan 8.310 nan 0.000 0.525 103 E N 0.147 120.233 120.200 -0.189 0.000 2.228 103 E HA -0.239 4.111 4.350 -0.000 0.000 0.213 103 E C 0.339 176.892 176.600 -0.079 0.000 1.282 103 E CA 0.669 56.992 56.400 -0.128 0.000 0.707 103 E CB -1.294 28.335 29.700 -0.118 0.000 1.150 103 E HN 0.582 nan 8.360 nan 0.000 0.362 104 E N -0.207 119.954 120.200 -0.066 0.000 2.431 104 E HA 0.113 4.463 4.350 -0.000 0.000 0.200 104 E C 0.432 177.056 176.600 0.041 0.000 0.995 104 E CA 1.092 57.495 56.400 0.005 0.000 0.915 104 E CB 0.870 30.599 29.700 0.049 0.000 0.930 104 E HN 0.258 nan 8.360 nan 0.000 0.496 105 T N -1.833 112.728 114.554 0.011 0.000 2.671 105 T HA 0.551 4.901 4.350 -0.000 0.000 0.300 105 T C -1.464 173.227 174.700 -0.016 0.000 1.238 105 T CA -0.112 62.008 62.100 0.032 0.000 1.020 105 T CB 0.996 69.922 68.868 0.098 0.000 1.503 105 T HN 0.083 nan 8.240 nan 0.000 0.497 106 T N -0.045 114.511 114.554 0.004 0.000 2.896 106 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 106 T C 1.315 176.018 174.700 0.004 0.000 1.108 106 T CA -0.864 61.228 62.100 -0.012 0.000 1.004 106 T CB 0.983 69.854 68.868 0.004 0.000 1.159 106 T HN 0.444 nan 8.240 nan 0.000 0.499 107 L N 0.184 121.402 121.223 -0.009 0.000 2.189 107 L HA -0.103 4.237 4.340 -0.000 0.000 0.214 107 L C 3.090 179.980 176.870 0.034 0.000 1.097 107 L CA 1.292 56.134 54.840 0.003 0.000 0.764 107 L CB -0.488 41.560 42.059 -0.018 0.000 0.900 107 L HN 0.665 nan 8.230 nan 0.000 0.436 108 R N -0.070 120.452 120.500 0.038 0.000 2.055 108 R HA -0.115 4.225 4.340 -0.000 0.000 0.228 108 R C 2.119 178.461 176.300 0.069 0.000 1.143 108 R CA 1.199 57.330 56.100 0.052 0.000 0.945 108 R CB -0.348 29.981 30.300 0.049 0.000 0.841 108 R HN 0.399 nan 8.270 nan 0.000 0.429 109 E N 0.680 120.921 120.200 0.068 0.000 2.233 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 109 E C 1.149 177.815 176.600 0.110 0.000 1.004 109 E CA 0.991 57.440 56.400 0.082 0.000 0.819 109 E CB 0.065 29.814 29.700 0.082 0.000 0.738 109 E HN 0.293 nan 8.360 nan 0.000 0.478 110 Q N -0.707 119.168 119.800 0.126 0.000 2.201 110 Q HA 0.147 4.487 4.340 -0.000 0.000 0.217 110 Q C 0.756 176.888 176.000 0.221 0.000 0.860 110 Q CA 0.422 56.334 55.803 0.182 0.000 0.984 110 Q CB 0.897 29.757 28.738 0.203 0.000 1.095 110 Q HN 0.363 nan 8.270 nan 0.000 0.477 111 G N 1.062 109.961 108.800 0.164 0.000 2.198 111 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 111 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 111 G C -0.142 174.873 174.900 0.192 0.000 1.025 111 G CA 0.198 45.404 45.100 0.177 0.000 0.769 111 G HN 0.329 nan 8.290 nan 0.000 0.507 112 L N 0.191 121.481 121.223 0.111 0.000 2.342 112 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 112 L C 1.045 177.908 176.870 -0.011 0.000 1.008 112 L CA -0.816 54.028 54.840 0.007 0.000 0.818 112 L CB 1.957 43.997 42.059 -0.030 0.000 1.296 112 L HN 0.231 nan 8.230 nan 0.000 0.427 113 S N 2.496 118.168 115.700 -0.048 0.000 2.537 113 S HA 0.126 4.596 4.470 -0.000 0.000 0.286 113 S C -1.627 172.961 174.600 -0.020 0.000 1.299 113 S CA -0.887 57.297 58.200 -0.027 0.000 1.067 113 S CB 0.728 63.900 63.200 -0.047 0.000 0.864 113 S HN 0.403 nan 8.310 nan 0.000 0.494 114 P HA 0.069 nan 4.420 nan 0.000 0.231 114 P C -0.225 177.081 177.300 0.009 0.000 1.158 114 P CA 0.709 63.818 63.100 0.016 0.000 0.763 114 P CB -0.097 31.630 31.700 0.045 0.000 0.805 115 T N 0.621 115.173 114.554 -0.003 0.000 2.807 115 T HA 0.464 4.814 4.350 -0.000 0.000 0.279 115 T C -0.183 174.460 174.700 -0.095 0.000 0.993 115 T CA -0.527 61.559 62.100 -0.022 0.000 0.970 115 T CB 1.226 70.109 68.868 0.024 0.000 0.950 115 T HN -0.154 nan 8.240 nan 0.000 0.441 116 L N 3.795 124.962 121.223 -0.094 0.000 2.287 116 L HA 0.413 4.753 4.340 -0.000 0.000 0.280 116 L C 0.672 177.444 176.870 -0.165 0.000 1.055 116 L CA -0.675 54.098 54.840 -0.112 0.000 0.863 116 L CB 0.266 42.286 42.059 -0.065 0.000 1.245 116 L HN 0.432 nan 8.230 nan 0.000 0.432 117 R N 4.061 124.389 120.500 -0.287 0.000 2.605 117 R HA 0.243 4.583 4.340 -0.000 0.000 0.271 117 R C -0.121 176.110 176.300 -0.115 0.000 1.418 117 R CA -0.140 55.717 56.100 -0.405 0.000 1.102 117 R CB -0.169 29.839 30.300 -0.486 0.000 1.131 117 R HN 0.545 nan 8.270 nan 0.000 0.554 118 L N 1.035 122.247 121.223 -0.018 0.000 2.470 118 L HA 0.162 4.502 4.340 -0.000 0.000 0.243 118 L C 0.827 177.755 176.870 0.097 0.000 1.227 118 L CA -0.335 54.533 54.840 0.047 0.000 0.824 118 L CB 0.015 42.111 42.059 0.061 0.000 1.175 118 L HN 0.512 nan 8.230 nan 0.000 0.503 119 H N -0.335 118.740 119.070 0.009 0.000 2.525 119 H HA 0.357 4.913 4.556 -0.000 0.000 0.340 119 H C -2.466 172.871 175.328 0.014 0.000 1.168 119 H CA -1.896 54.157 56.048 0.008 0.000 1.247 119 H CB 1.826 31.586 29.762 -0.004 0.000 1.568 119 H HN 0.215 nan 8.280 nan 0.000 0.536 120 P HA 0.017 nan 4.420 nan 0.000 0.265 120 P C -2.574 174.765 177.300 0.066 0.000 1.193 120 P CA -0.811 62.193 63.100 -0.159 0.000 0.765 120 P CB 0.128 31.650 31.700 -0.297 0.000 0.823 121 P HA -0.042 nan 4.420 nan 0.000 0.262 121 P C -0.392 176.944 177.300 0.060 0.000 1.199 121 P CA 0.420 63.561 63.100 0.067 0.000 0.763 121 P CB 0.463 32.191 31.700 0.046 0.000 0.790 122 R N 2.841 123.394 120.500 0.089 0.000 2.449 122 R HA 0.322 4.662 4.340 -0.000 0.000 0.296 122 R C 1.386 177.706 176.300 0.032 0.000 1.047 122 R CA 0.288 56.425 56.100 0.063 0.000 1.018 122 R CB -0.570 29.754 30.300 0.039 0.000 0.962 122 R HN 0.817 nan 8.270 nan 0.000 0.428 123 G N 1.249 110.060 108.800 0.019 0.000 2.195 123 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.246 123 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.246 123 G C 0.524 175.425 174.900 0.002 0.000 0.984 123 G CA 0.037 45.145 45.100 0.012 0.000 0.633 123 G HN 1.250 nan 8.290 nan 0.000 0.525 124 G N -0.397 108.389 108.800 -0.022 0.000 2.731 124 G HA2 0.263 4.223 3.960 -0.000 0.000 0.686 124 G HA3 0.263 4.223 3.960 -0.000 0.000 0.686 124 G C -0.062 174.836 174.900 -0.002 0.000 1.395 124 G CA 0.484 45.537 45.100 -0.079 0.000 0.870 124 G HN 2.090 nan 8.290 nan 0.000 0.591 125 H N -0.656 118.435 119.070 0.035 0.000 2.497 125 H HA 0.582 5.138 4.556 -0.000 0.000 0.331 125 H C 0.138 175.488 175.328 0.036 0.000 1.457 125 H CA -0.198 55.875 56.048 0.042 0.000 1.459 125 H CB 1.321 31.114 29.762 0.050 0.000 1.728 125 H HN 0.336 nan 8.280 nan 0.000 0.691 126 D N -0.363 120.175 120.400 0.230 0.000 2.349 126 D HA 0.178 4.818 4.640 -0.000 0.000 0.224 126 D C 0.680 177.030 176.300 0.083 0.000 1.029 126 D CA 1.123 55.191 54.000 0.113 0.000 0.879 126 D CB 0.120 40.941 40.800 0.035 0.000 0.906 126 D HN 0.810 nan 8.370 nan 0.000 0.528 127 G N 0.148 108.983 108.800 0.058 0.000 2.742 127 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 127 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 127 G C 0.120 174.910 174.900 -0.184 0.000 1.220 127 G CA -0.386 44.717 45.100 0.006 0.000 0.783 127 G HN 0.196 nan 8.290 nan 0.000 0.646 128 V N -1.824 118.010 119.914 -0.134 0.000 3.099 128 V HA 0.511 4.631 4.120 -0.000 0.000 0.356 128 V C 1.183 177.186 176.094 -0.152 0.000 1.364 128 V CA 0.662 62.868 62.300 -0.157 0.000 1.229 128 V CB 0.030 31.798 31.823 -0.092 0.000 1.227 128 V HN 0.663 nan 8.190 nan 0.000 0.493 129 K N -0.475 119.809 120.400 -0.194 0.000 2.412 129 K HA 0.357 4.677 4.320 -0.000 0.000 0.202 129 K C -0.182 176.024 176.600 -0.658 0.000 1.102 129 K CA -0.082 55.972 56.287 -0.387 0.000 1.027 129 K CB 0.545 32.800 32.500 -0.409 0.000 0.931 129 K HN 0.569 nan 8.250 nan 0.000 0.557 130 H N 0.200 119.224 119.070 -0.077 0.000 2.895 130 H HA 0.278 4.833 4.556 -0.000 0.000 0.373 130 H C -2.619 172.656 175.328 -0.089 0.000 1.174 130 H CA -2.033 53.970 56.048 -0.075 0.000 1.144 130 H CB 2.073 31.799 29.762 -0.061 0.000 1.793 130 H HN -0.117 nan 8.280 nan 0.000 0.551 131 P HA 0.046 nan 4.420 nan 0.000 0.289 131 P C 0.899 178.157 177.300 -0.069 0.000 1.299 131 P CA -0.383 62.698 63.100 -0.030 0.000 0.766 131 P CB 1.474 33.157 31.700 -0.029 0.000 1.226 132 V N 0.437 120.262 119.914 -0.149 0.000 2.270 132 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 132 V C 2.452 178.455 176.094 -0.151 0.000 1.043 132 V CA 1.987 64.148 62.300 -0.232 0.000 1.014 132 V CB -1.353 30.225 31.823 -0.409 0.000 0.645 132 V HN 0.551 nan 8.190 nan 0.000 0.447 133 K N -0.173 120.156 120.400 -0.117 0.000 2.442 133 K HA -0.183 4.137 4.320 -0.000 0.000 0.200 133 K C 1.517 178.073 176.600 -0.073 0.000 1.045 133 K CA 1.196 57.432 56.287 -0.086 0.000 0.937 133 K CB -0.099 32.363 32.500 -0.063 0.000 0.757 133 K HN 0.555 nan 8.250 nan 0.000 0.474 134 E N -0.974 119.185 120.200 -0.069 0.000 2.538 134 E HA 0.069 4.419 4.350 -0.000 0.000 0.207 134 E C 0.425 176.963 176.600 -0.104 0.000 1.002 134 E CA 0.062 56.413 56.400 -0.082 0.000 0.952 134 E CB 0.997 30.666 29.700 -0.050 0.000 1.031 134 E HN 0.404 nan 8.360 nan 0.000 0.476 135 G N 0.825 109.573 108.800 -0.086 0.000 2.157 135 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 135 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 135 G C 0.516 175.391 174.900 -0.042 0.000 0.979 135 G CA -0.106 44.949 45.100 -0.075 0.000 0.650 135 G HN 0.460 nan 8.290 nan 0.000 0.529 136 G N -1.280 107.507 108.800 -0.021 0.000 2.531 136 G HA2 0.530 4.490 3.960 -0.000 0.000 0.281 136 G HA3 0.530 4.490 3.960 -0.000 0.000 0.281 136 G C 0.408 175.271 174.900 -0.062 0.000 1.382 136 G CA 0.598 45.703 45.100 0.008 0.000 1.045 136 G HN 0.504 nan 8.290 nan 0.000 0.533 137 Q N -1.504 118.250 119.800 -0.077 0.000 2.118 137 Q HA 0.350 4.690 4.340 -0.000 0.000 0.219 137 Q C -0.024 176.018 176.000 0.070 0.000 0.794 137 Q CA -0.087 55.698 55.803 -0.031 0.000 1.035 137 Q CB 0.057 28.720 28.738 -0.124 0.000 1.177 137 Q HN 0.405 nan 8.270 nan 0.000 0.478 138 L N -0.360 120.865 121.223 0.004 0.000 2.360 138 L HA 0.822 5.162 4.340 -0.000 0.000 0.271 138 L C 0.851 177.757 176.870 0.059 0.000 1.057 138 L CA -0.220 54.636 54.840 0.027 0.000 0.803 138 L CB 1.229 43.252 42.059 -0.060 0.000 1.207 138 L HN 0.277 nan 8.230 nan 0.000 0.445 139 G N 1.301 110.158 108.800 0.094 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 -0.615 174.110 174.900 -0.291 0.000 1.345 139 G CA -0.388 44.750 45.100 0.064 0.000 0.877 139 G HN 0.771 nan 8.290 nan 0.000 0.549 140 K N 0.253 120.268 120.400 -0.641 0.000 2.355 140 K HA 0.426 4.746 4.320 -0.000 0.000 0.270 140 K C 0.366 176.753 176.600 -0.355 0.000 1.003 140 K CA 0.087 55.678 56.287 -1.160 0.000 0.957 140 K CB 0.078 32.200 32.500 -0.630 0.000 0.939 140 K HN 0.644 nan 8.250 nan 0.000 0.482 141 H N 0.707 119.424 119.070 -0.587 0.000 2.864 141 H HA 0.171 4.727 4.556 -0.000 0.000 0.354 141 H C -0.888 174.324 175.328 -0.193 0.000 1.208 141 H CA -1.190 54.678 56.048 -0.299 0.000 1.191 141 H CB 1.655 31.278 29.762 -0.232 0.000 1.889 141 H HN 0.617 nan 8.280 nan 0.000 0.574 142 D N -0.014 120.392 120.400 0.010 0.000 2.329 142 D HA 0.055 4.695 4.640 -0.000 0.000 0.246 142 D C 0.807 177.125 176.300 0.029 0.000 1.111 142 D CA 0.040 54.041 54.000 0.001 0.000 0.941 142 D CB 1.616 42.408 40.800 -0.013 0.000 1.169 142 D HN 0.450 nan 8.370 nan 0.000 0.441 143 T N 0.698 115.271 114.554 0.030 0.000 2.881 143 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 143 T C 1.550 176.269 174.700 0.032 0.000 1.068 143 T CA 1.220 63.343 62.100 0.038 0.000 1.131 143 T CB 0.052 68.943 68.868 0.039 0.000 0.871 143 T HN 0.505 nan 8.240 nan 0.000 0.479 144 E N 0.347 120.562 120.200 0.026 0.000 2.158 144 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 144 E C 2.390 179.010 176.600 0.033 0.000 0.982 144 E CA 0.802 57.216 56.400 0.023 0.000 0.823 144 E CB -0.324 29.384 29.700 0.013 0.000 0.766 144 E HN 0.481 nan 8.360 nan 0.000 0.468 145 G N 1.551 110.376 108.800 0.041 0.000 2.402 145 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 145 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 145 G C 1.566 176.557 174.900 0.151 0.000 1.162 145 G CA 0.345 45.493 45.100 0.080 0.000 0.777 145 G HN 0.218 nan 8.290 nan 0.000 0.539 146 I N 1.562 122.191 120.570 0.099 0.000 2.252 146 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 146 I C 2.123 178.251 176.117 0.018 0.000 1.102 146 I CA 1.220 62.526 61.300 0.011 0.000 1.385 146 I CB -0.644 37.339 38.000 -0.028 0.000 1.064 146 I HN 0.088 nan 8.210 nan 0.000 0.414 147 D N 0.875 121.293 120.400 0.030 0.000 2.123 147 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 147 D C 1.824 178.141 176.300 0.029 0.000 0.992 147 D CA 1.155 55.170 54.000 0.025 0.000 0.833 147 D CB -0.205 40.610 40.800 0.025 0.000 0.954 147 D HN 0.324 nan 8.370 nan 0.000 0.455 148 D N -0.050 120.374 120.400 0.040 0.000 2.097 148 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 148 D C 2.161 178.491 176.300 0.050 0.000 0.989 148 D CA 0.436 54.462 54.000 0.043 0.000 0.827 148 D CB -0.297 40.532 40.800 0.048 0.000 0.966 148 D HN 0.136 nan 8.370 nan 0.000 0.456 149 L N 1.093 122.353 121.223 0.061 0.000 1.961 149 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 149 L C 2.419 179.315 176.870 0.044 0.000 1.072 149 L CA 1.425 56.303 54.840 0.063 0.000 0.749 149 L CB -0.883 41.204 42.059 0.046 0.000 0.889 149 L HN -0.006 nan 8.230 nan 0.000 0.432 150 L N -0.617 120.620 121.223 0.024 0.000 2.051 150 L HA -0.296 4.044 4.340 -0.000 0.000 0.214 150 L C 2.544 179.428 176.870 0.023 0.000 1.076 150 L CA 1.877 56.729 54.840 0.020 0.000 0.758 150 L CB -0.643 41.421 42.059 0.009 0.000 0.890 150 L HN 0.407 nan 8.230 nan 0.000 0.433 151 E N -0.354 119.859 120.200 0.022 0.000 2.150 151 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 151 E C 2.201 178.812 176.600 0.019 0.000 0.985 151 E CA 0.965 57.375 56.400 0.016 0.000 0.814 151 E CB -0.104 29.604 29.700 0.015 0.000 0.752 151 E HN 0.497 nan 8.360 nan 0.000 0.466 152 A N 0.305 123.145 122.820 0.033 0.000 2.119 152 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 152 A C 1.797 179.418 177.584 0.061 0.000 1.153 152 A CA 0.851 52.912 52.037 0.041 0.000 0.692 152 A CB -0.091 18.941 19.000 0.052 0.000 0.799 152 A HN 0.152 nan 8.150 nan 0.000 0.458 153 M N -0.181 119.458 119.600 0.066 0.000 2.404 153 M HA 0.139 4.619 4.480 -0.000 0.000 0.271 153 M C 1.019 177.362 176.300 0.071 0.000 1.128 153 M CA -0.281 55.080 55.300 0.103 0.000 0.982 153 M CB 0.106 32.762 32.600 0.094 0.000 1.445 153 M HN 0.406 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.513 120.500 0.021 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 154 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535