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 1kd1_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 0.000 176.164 176.300 -0.226 0.000 1.140 1 M CA 0.000 55.143 55.300 -0.262 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.179 0.000 1.302 2 H N 1.751 120.800 119.070 -0.036 0.000 2.533 2 H HA 0.825 5.381 4.556 -0.000 0.000 0.343 2 H C -0.010 175.319 175.328 0.002 0.000 1.160 2 H CA -0.610 55.454 56.048 0.026 0.000 1.218 2 H CB 1.945 31.770 29.762 0.106 0.000 1.566 2 H HN 0.743 nan 8.280 nan 0.000 0.522 3 A N 3.562 126.487 122.820 0.176 0.000 2.260 3 A HA 0.348 4.668 4.320 -0.000 0.000 0.308 3 A C -0.680 176.959 177.584 0.091 0.000 1.254 3 A CA -0.520 51.566 52.037 0.081 0.000 0.874 3 A CB 0.109 19.136 19.000 0.045 0.000 1.153 3 A HN 0.571 nan 8.150 nan 0.000 0.527 4 L N 3.760 125.022 121.223 0.065 0.000 2.282 4 L HA 0.563 4.903 4.340 -0.000 0.000 0.288 4 L C -1.082 175.821 176.870 0.056 0.000 1.033 4 L CA -0.605 54.279 54.840 0.072 0.000 0.807 4 L CB 1.755 43.839 42.059 0.043 0.000 1.209 4 L HN 0.451 nan 8.230 nan 0.000 0.423 5 V N 4.172 124.120 119.914 0.057 0.000 2.443 5 V HA 0.212 4.332 4.120 -0.000 0.000 0.293 5 V C -0.108 176.029 176.094 0.072 0.000 1.021 5 V CA -0.663 61.672 62.300 0.058 0.000 0.848 5 V CB 1.740 33.583 31.823 0.032 0.000 0.998 5 V HN 0.763 nan 8.190 nan 0.000 0.424 6 Q N 3.994 123.846 119.800 0.086 0.000 2.286 6 Q HA 0.361 4.701 4.340 -0.000 0.000 0.267 6 Q C -0.111 175.942 176.000 0.089 0.000 1.028 6 Q CA 0.138 55.993 55.803 0.086 0.000 0.901 6 Q CB 0.846 29.621 28.738 0.062 0.000 1.183 6 Q HN 0.807 nan 8.270 nan 0.000 0.392 7 L N 3.247 124.524 121.223 0.090 0.000 2.817 7 L HA 0.359 4.699 4.340 -0.000 0.000 0.248 7 L C 0.244 177.168 176.870 0.090 0.000 1.133 7 L CA -0.026 54.859 54.840 0.075 0.000 0.935 7 L CB 0.420 42.476 42.059 -0.004 0.000 1.266 7 L HN 0.553 nan 8.230 nan 0.000 0.535 8 R N -0.215 120.363 120.500 0.131 0.000 2.621 8 R HA 0.502 4.842 4.340 -0.000 0.000 0.292 8 R C 0.113 176.492 176.300 0.132 0.000 0.969 8 R CA -0.553 55.643 56.100 0.160 0.000 0.887 8 R CB 1.953 32.411 30.300 0.264 0.000 1.180 8 R HN -0.019 nan 8.270 nan 0.000 0.450 9 G N 0.601 109.453 108.800 0.087 0.000 2.683 9 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.260 9 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.260 9 G C 0.634 175.527 174.900 -0.011 0.000 1.238 9 G CA -0.273 44.846 45.100 0.031 0.000 0.934 9 G HN 0.831 nan 8.290 nan 0.000 0.534 10 E N -1.526 118.644 120.200 -0.049 0.000 2.230 10 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 10 E C 0.668 177.221 176.600 -0.079 0.000 0.987 10 E CA -0.083 56.261 56.400 -0.094 0.000 0.841 10 E CB -0.126 29.522 29.700 -0.087 0.000 0.783 10 E HN 0.122 nan 8.360 nan 0.000 0.481 11 V N 3.389 123.279 119.914 -0.040 0.000 2.509 11 V HA -0.102 4.018 4.120 -0.000 0.000 0.297 11 V C 0.289 176.363 176.094 -0.033 0.000 1.014 11 V CA 0.597 62.878 62.300 -0.031 0.000 1.127 11 V CB -0.308 31.507 31.823 -0.012 0.000 0.925 11 V HN 0.485 nan 8.190 nan 0.000 0.480 12 N N 0.821 119.490 118.700 -0.051 0.000 2.965 12 N HA -0.191 4.549 4.740 -0.000 0.000 0.232 12 N C 0.113 175.550 175.510 -0.122 0.000 0.913 12 N CA 1.642 54.652 53.050 -0.066 0.000 0.981 12 N CB -0.855 37.612 38.487 -0.033 0.000 1.077 12 N HN 0.907 nan 8.380 nan 0.000 0.589 13 M N 0.622 120.130 119.600 -0.154 0.000 2.216 13 M HA 0.316 4.796 4.480 -0.000 0.000 0.356 13 M C 0.310 176.454 176.300 -0.259 0.000 1.205 13 M CA -0.308 54.820 55.300 -0.287 0.000 1.122 13 M CB 0.767 33.022 32.600 -0.574 0.000 1.571 13 M HN -0.036 nan 8.290 nan 0.000 0.464 14 H N 3.062 122.060 119.070 -0.120 0.000 3.134 14 H HA -0.048 4.508 4.556 -0.000 0.000 0.326 14 H C 0.855 176.109 175.328 -0.124 0.000 1.017 14 H CA 0.989 56.985 56.048 -0.087 0.000 1.359 14 H CB 0.407 30.140 29.762 -0.048 0.000 1.300 14 H HN 0.854 nan 8.280 nan 0.000 0.596 15 T N 1.753 116.345 114.554 0.064 0.000 2.737 15 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 15 T C 1.526 176.211 174.700 -0.024 0.000 1.038 15 T CA 1.452 63.548 62.100 -0.007 0.000 1.144 15 T CB -0.134 68.735 68.868 0.001 0.000 0.866 15 T HN 0.723 nan 8.240 nan 0.000 0.434 16 D N 1.336 121.731 120.400 -0.009 0.000 2.311 16 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 16 D C 1.810 178.083 176.300 -0.045 0.000 0.972 16 D CA 0.722 54.701 54.000 -0.034 0.000 0.887 16 D CB -0.553 40.220 40.800 -0.045 0.000 0.915 16 D HN 0.425 nan 8.370 nan 0.000 0.497 17 I N -0.327 120.217 120.570 -0.044 0.000 2.585 17 I HA -0.126 4.044 4.170 -0.000 0.000 0.254 17 I C 2.734 178.756 176.117 -0.158 0.000 1.129 17 I CA 0.369 61.612 61.300 -0.095 0.000 1.455 17 I CB -0.277 37.637 38.000 -0.143 0.000 1.111 17 I HN 0.006 nan 8.210 nan 0.000 0.433 18 Q N 1.006 120.707 119.800 -0.166 0.000 2.079 18 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 18 Q C 1.667 177.584 176.000 -0.138 0.000 0.974 18 Q CA 1.645 57.343 55.803 -0.174 0.000 0.840 18 Q CB 0.157 28.805 28.738 -0.151 0.000 0.898 18 Q HN 0.415 nan 8.270 nan 0.000 0.430 19 D N -0.465 119.875 120.400 -0.099 0.000 2.144 19 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 19 D C 1.809 178.054 176.300 -0.092 0.000 0.984 19 D CA 1.602 55.552 54.000 -0.083 0.000 0.834 19 D CB -0.323 40.444 40.800 -0.056 0.000 0.955 19 D HN 0.262 nan 8.370 nan 0.000 0.465 20 T N 1.506 116.007 114.554 -0.088 0.000 2.652 20 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 20 T C 2.246 176.890 174.700 -0.093 0.000 1.039 20 T CA 0.605 62.658 62.100 -0.078 0.000 1.153 20 T CB -0.374 68.456 68.868 -0.063 0.000 0.863 20 T HN 0.142 nan 8.240 nan 0.000 0.428 21 L N 0.608 121.758 121.223 -0.121 0.000 2.079 21 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 21 L C 2.708 179.440 176.870 -0.229 0.000 1.081 21 L CA 1.494 56.248 54.840 -0.143 0.000 0.752 21 L CB -0.568 41.396 42.059 -0.159 0.000 0.896 21 L HN 0.373 nan 8.230 nan 0.000 0.433 22 E N -0.405 119.629 120.200 -0.276 0.000 2.150 22 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 22 E C 2.250 178.726 176.600 -0.206 0.000 0.985 22 E CA 0.954 57.097 56.400 -0.429 0.000 0.814 22 E CB -0.013 29.535 29.700 -0.255 0.000 0.752 22 E HN 0.504 nan 8.360 nan 0.000 0.466 23 M N 0.089 119.626 119.600 -0.104 0.000 2.394 23 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 23 M C 1.310 177.609 176.300 -0.002 0.000 1.073 23 M CA 0.847 56.125 55.300 -0.037 0.000 1.111 23 M CB 0.275 32.850 32.600 -0.041 0.000 1.401 23 M HN 0.066 nan 8.290 nan 0.000 0.448 24 L N 0.599 121.810 121.223 -0.021 0.000 2.728 24 L HA 0.131 4.471 4.340 -0.000 0.000 0.235 24 L C 0.057 176.935 176.870 0.013 0.000 1.197 24 L CA -0.243 54.617 54.840 0.034 0.000 0.992 24 L CB -0.510 41.569 42.059 0.032 0.000 1.263 24 L HN 0.402 nan 8.230 nan 0.000 0.484 25 N N 1.274 119.972 118.700 -0.004 0.000 2.741 25 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 25 N C -0.093 175.452 175.510 0.060 0.000 1.115 25 N CA 1.149 54.245 53.050 0.078 0.000 0.724 25 N CB -1.363 37.192 38.487 0.113 0.000 1.090 25 N HN 0.572 nan 8.380 nan 0.000 0.558 26 I N -2.439 118.046 120.570 -0.142 0.000 2.382 26 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 26 I C 0.227 176.182 176.117 -0.270 0.000 1.002 26 I CA -0.651 60.634 61.300 -0.025 0.000 1.135 26 I CB 1.222 39.231 38.000 0.015 0.000 1.288 26 I HN -0.089 nan 8.210 nan 0.000 0.448 27 H N 4.620 123.665 119.070 -0.042 0.000 2.784 27 H HA 0.453 5.009 4.556 -0.000 0.000 0.273 27 H C -0.678 174.214 175.328 -0.726 0.000 1.112 27 H CA -0.179 55.675 56.048 -0.323 0.000 1.162 27 H CB 0.277 29.839 29.762 -0.335 0.000 1.586 27 H HN 0.575 nan 8.280 nan 0.000 0.548 28 H N -0.985 117.950 119.070 -0.225 0.000 3.016 28 H HA 0.222 4.778 4.556 -0.000 0.000 0.362 28 H C -0.437 174.708 175.328 -0.305 0.000 1.233 28 H CA -0.905 54.899 56.048 -0.407 0.000 1.124 28 H CB 1.502 30.746 29.762 -0.864 0.000 1.850 28 H HN -0.132 nan 8.280 nan 0.000 0.549 29 V N 2.275 122.168 119.914 -0.034 0.000 2.999 29 V HA -0.114 4.006 4.120 -0.000 0.000 0.307 29 V C 0.837 176.965 176.094 0.057 0.000 1.084 29 V CA 0.343 62.655 62.300 0.019 0.000 1.155 29 V CB 0.129 31.972 31.823 0.033 0.000 0.975 29 V HN 0.907 nan 8.190 nan 0.000 0.490 30 N N 0.294 119.061 118.700 0.112 0.000 2.900 30 N HA -0.194 4.545 4.740 -0.000 0.000 0.240 30 N C 0.189 175.849 175.510 0.251 0.000 0.953 30 N CA 1.224 54.367 53.050 0.155 0.000 0.950 30 N CB -1.426 37.136 38.487 0.125 0.000 1.102 30 N HN 0.908 nan 8.380 nan 0.000 0.593 31 H N -0.359 118.759 119.070 0.079 0.000 2.610 31 H HA 0.416 4.972 4.556 -0.000 0.000 0.336 31 H C 0.190 175.551 175.328 0.054 0.000 1.087 31 H CA -0.075 56.020 56.048 0.079 0.000 1.405 31 H CB 1.417 31.253 29.762 0.123 0.000 1.460 31 H HN 0.299 nan 8.280 nan 0.000 0.538 32 C N 3.697 123.062 119.300 0.107 0.000 2.563 32 C HA 0.581 5.041 4.460 -0.000 0.000 0.314 32 C C 0.086 175.093 174.990 0.028 0.000 1.199 32 C CA -0.155 58.898 59.018 0.059 0.000 1.564 32 C CB 1.364 29.125 27.740 0.035 0.000 2.173 32 C HN 0.863 nan 8.230 nan 0.000 0.485 33 T N 4.166 118.735 114.554 0.025 0.000 2.901 33 T HA 0.671 5.021 4.350 -0.000 0.000 0.293 33 T C -1.483 173.210 174.700 -0.012 0.000 1.084 33 T CA -0.499 61.604 62.100 0.005 0.000 1.008 33 T CB 1.131 70.008 68.868 0.015 0.000 1.170 33 T HN 0.726 nan 8.240 nan 0.000 0.509 34 L N 2.848 124.048 121.223 -0.039 0.000 2.305 34 L HA 0.795 5.135 4.340 -0.000 0.000 0.284 34 L C -0.458 176.331 176.870 -0.136 0.000 1.013 34 L CA -1.158 53.643 54.840 -0.064 0.000 0.819 34 L CB 1.666 43.684 42.059 -0.069 0.000 1.227 34 L HN 0.390 nan 8.230 nan 0.000 0.417 35 V N 5.093 124.908 119.914 -0.166 0.000 2.588 35 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 35 V C -2.428 173.424 176.094 -0.405 0.000 1.042 35 V CA -2.136 59.937 62.300 -0.379 0.000 0.877 35 V CB 2.564 34.181 31.823 -0.345 0.000 0.996 35 V HN 0.487 nan 8.190 nan 0.000 0.425 36 P HA 0.182 nan 4.420 nan 0.000 0.269 36 P C -0.882 176.273 177.300 -0.242 0.000 1.215 36 P CA 0.095 62.983 63.100 -0.353 0.000 0.780 36 P CB 0.345 31.869 31.700 -0.293 0.000 0.898 37 E N 1.112 121.221 120.200 -0.151 0.000 1.986 37 E HA 0.217 4.567 4.350 -0.000 0.000 0.264 37 E C -0.438 176.169 176.600 0.013 0.000 1.023 37 E CA -0.109 56.246 56.400 -0.074 0.000 0.834 37 E CB 0.140 29.746 29.700 -0.155 0.000 1.111 37 E HN 0.400 nan 8.360 nan 0.000 0.417 38 T N 0.689 115.306 114.554 0.105 0.000 2.907 38 T HA 0.121 4.471 4.350 -0.000 0.000 0.290 38 T C 0.661 175.420 174.700 0.097 0.000 1.066 38 T CA -0.848 61.321 62.100 0.116 0.000 1.012 38 T CB 1.603 70.586 68.868 0.191 0.000 1.184 38 T HN 0.189 nan 8.240 nan 0.000 0.522 39 D N 1.014 121.447 120.400 0.055 0.000 2.104 39 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 39 D C 2.216 178.525 176.300 0.015 0.000 0.994 39 D CA 1.461 55.479 54.000 0.031 0.000 0.830 39 D CB -0.316 40.492 40.800 0.013 0.000 0.959 39 D HN 0.589 nan 8.370 nan 0.000 0.452 40 A N 0.070 122.882 122.820 -0.013 0.000 1.902 40 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 40 A C 2.126 179.642 177.584 -0.113 0.000 1.181 40 A CA 1.144 53.124 52.037 -0.095 0.000 0.623 40 A CB -1.072 17.822 19.000 -0.176 0.000 0.818 40 A HN 0.279 nan 8.150 nan 0.000 0.443 41 Y N -0.916 119.368 120.300 -0.026 0.000 2.314 41 Y HA -0.103 4.447 4.550 -0.000 0.000 0.293 41 Y C 2.656 178.526 175.900 -0.050 0.000 1.129 41 Y CA 1.532 59.610 58.100 -0.036 0.000 1.201 41 Y CB -0.085 38.357 38.460 -0.029 0.000 0.999 41 Y HN 0.259 nan 8.280 nan 0.000 0.541 42 R N 0.060 120.632 120.500 0.120 0.000 2.081 42 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 42 R C 2.466 178.765 176.300 -0.002 0.000 1.131 42 R CA 1.432 57.560 56.100 0.047 0.000 0.960 42 R CB -0.724 29.610 30.300 0.057 0.000 0.856 42 R HN 0.419 nan 8.270 nan 0.000 0.436 43 G N 0.463 109.261 108.800 -0.003 0.000 2.422 43 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 43 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 43 G C 1.423 176.304 174.900 -0.031 0.000 1.146 43 G CA 0.838 45.926 45.100 -0.019 0.000 0.769 43 G HN 0.232 nan 8.290 nan 0.000 0.547 44 M N 0.631 120.211 119.600 -0.033 0.000 2.086 44 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 44 M C 2.859 179.128 176.300 -0.051 0.000 1.067 44 M CA 1.657 56.936 55.300 -0.036 0.000 1.116 44 M CB -0.552 32.033 32.600 -0.025 0.000 1.348 44 M HN 0.232 nan 8.290 nan 0.000 0.407 45 V N -1.424 118.435 119.914 -0.092 0.000 2.626 45 V HA -0.086 4.034 4.120 -0.000 0.000 0.252 45 V C 2.275 178.238 176.094 -0.218 0.000 1.067 45 V CA 1.710 63.874 62.300 -0.226 0.000 1.081 45 V CB -1.477 30.060 31.823 -0.476 0.000 0.686 45 V HN 0.365 nan 8.190 nan 0.000 0.468 46 A N 0.329 123.071 122.820 -0.130 0.000 1.968 46 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 46 A C 2.391 179.980 177.584 0.009 0.000 1.169 46 A CA 1.836 53.845 52.037 -0.048 0.000 0.638 46 A CB -0.530 18.461 19.000 -0.016 0.000 0.812 46 A HN 0.629 nan 8.150 nan 0.000 0.446 47 K N -0.513 119.889 120.400 0.004 0.000 2.155 47 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 47 K C 1.128 177.781 176.600 0.089 0.000 1.052 47 K CA 1.147 57.456 56.287 0.037 0.000 0.948 47 K CB -0.015 32.490 32.500 0.008 0.000 0.728 47 K HN 0.216 nan 8.250 nan 0.000 0.448 48 V N 2.177 122.130 119.914 0.066 0.000 3.649 48 V HA -0.095 4.025 4.120 -0.000 0.000 0.275 48 V C 1.775 177.991 176.094 0.203 0.000 1.281 48 V CA 0.431 62.810 62.300 0.132 0.000 1.143 48 V CB -0.326 31.522 31.823 0.042 0.000 0.892 48 V HN 0.461 nan 8.190 nan 0.000 0.441 49 N N 1.569 120.351 118.700 0.137 0.000 2.182 49 N HA -0.243 4.497 4.740 -0.000 0.000 0.192 49 N C 1.057 176.652 175.510 0.142 0.000 1.007 49 N CA 1.938 55.091 53.050 0.171 0.000 0.873 49 N CB 0.026 38.602 38.487 0.148 0.000 0.998 49 N HN 0.517 nan 8.380 nan 0.000 0.436 50 D N -1.245 119.192 120.400 0.061 0.000 2.328 50 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 50 D C -0.083 175.877 176.300 -0.565 0.000 1.072 50 D CA 0.221 54.059 54.000 -0.271 0.000 0.850 50 D CB 0.012 40.523 40.800 -0.482 0.000 0.922 50 D HN 0.347 nan 8.370 nan 0.000 0.516 51 F N -0.045 119.922 119.950 0.027 0.000 2.837 51 F HA 0.237 4.764 4.527 -0.000 0.000 0.328 51 F C 0.171 175.982 175.800 0.018 0.000 1.173 51 F CA -0.421 57.584 58.000 0.008 0.000 1.160 51 F CB 0.766 39.765 39.000 -0.003 0.000 1.115 51 F HN -0.295 nan 8.300 nan 0.000 0.512 52 V N -0.109 119.916 119.914 0.183 0.000 3.103 52 V HA 0.915 5.035 4.120 -0.000 0.000 0.311 52 V C -1.397 174.770 176.094 0.122 0.000 1.322 52 V CA -0.973 61.418 62.300 0.152 0.000 1.063 52 V CB 2.301 34.227 31.823 0.170 0.000 1.090 52 V HN -0.006 nan 8.190 nan 0.000 0.462 53 A N 1.722 124.589 122.820 0.078 0.000 2.408 53 A HA 0.913 5.233 4.320 -0.000 0.000 0.295 53 A C -1.312 176.231 177.584 -0.069 0.000 1.040 53 A CA -0.324 51.642 52.037 -0.119 0.000 0.707 53 A CB 1.209 20.038 19.000 -0.285 0.000 1.235 53 A HN 1.546 nan 8.150 nan 0.000 0.418 54 F N 0.377 120.162 119.950 -0.275 0.000 2.626 54 F HA 0.970 5.497 4.527 -0.000 0.000 0.311 54 F C 0.059 175.717 175.800 -0.237 0.000 1.088 54 F CA -0.350 57.519 58.000 -0.218 0.000 0.949 54 F CB 1.456 40.358 39.000 -0.164 0.000 1.322 54 F HN 1.323 nan 8.300 nan 0.000 0.461 55 G N 0.648 109.422 108.800 -0.044 0.000 2.338 55 G HA2 0.348 4.308 3.960 -0.000 0.000 0.295 55 G HA3 0.348 4.308 3.960 -0.000 0.000 0.295 55 G C -2.411 172.639 174.900 0.251 0.000 1.461 55 G CA -1.006 44.059 45.100 -0.057 0.000 0.817 55 G HN 1.041 nan 8.290 nan 0.000 0.556 56 E N 1.345 121.752 120.200 0.345 0.000 2.152 56 E HA 0.482 4.832 4.350 -0.000 0.000 0.285 56 E C -2.054 174.609 176.600 0.105 0.000 1.043 56 E CA -1.810 54.734 56.400 0.239 0.000 0.839 56 E CB 1.465 31.263 29.700 0.164 0.000 1.069 56 E HN 0.252 nan 8.360 nan 0.000 0.399 57 P HA 0.050 nan 4.420 nan 0.000 0.279 57 P C -0.698 176.620 177.300 0.030 0.000 1.252 57 P CA -0.540 62.583 63.100 0.039 0.000 0.811 57 P CB 1.348 33.064 31.700 0.026 0.000 1.035 58 S N 0.360 116.077 115.700 0.028 0.000 2.601 58 S HA 0.064 4.534 4.470 -0.000 0.000 0.271 58 S C 1.455 176.072 174.600 0.029 0.000 1.305 58 S CA -0.173 58.044 58.200 0.029 0.000 1.022 58 S CB 0.970 64.188 63.200 0.029 0.000 0.940 58 S HN 0.451 nan 8.310 nan 0.000 0.525 59 Q N 1.336 121.160 119.800 0.040 0.000 2.047 59 Q HA -0.254 4.086 4.340 -0.000 0.000 0.211 59 Q C 1.794 177.815 176.000 0.034 0.000 1.005 59 Q CA 2.708 58.541 55.803 0.050 0.000 0.866 59 Q CB -0.600 28.184 28.738 0.078 0.000 0.938 59 Q HN 0.900 nan 8.270 nan 0.000 0.414 60 E N -0.823 119.394 120.200 0.030 0.000 2.033 60 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 60 E C 2.107 178.715 176.600 0.015 0.000 1.011 60 E CA 1.852 58.265 56.400 0.021 0.000 0.815 60 E CB -0.499 29.212 29.700 0.018 0.000 0.755 60 E HN 0.450 nan 8.360 nan 0.000 0.451 61 T N 2.154 116.716 114.554 0.015 0.000 2.635 61 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 61 T C 1.902 176.605 174.700 0.005 0.000 1.040 61 T CA 1.358 63.464 62.100 0.011 0.000 1.156 61 T CB -0.439 68.438 68.868 0.014 0.000 0.863 61 T HN 0.026 nan 8.240 nan 0.000 0.430 62 L N 1.328 122.554 121.223 0.005 0.000 2.013 62 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 62 L C 2.326 179.191 176.870 -0.009 0.000 1.073 62 L CA 1.847 56.684 54.840 -0.005 0.000 0.753 62 L CB -0.825 41.228 42.059 -0.009 0.000 0.890 62 L HN 0.304 nan 8.230 nan 0.000 0.432 63 E N -1.362 118.838 120.200 -0.000 0.000 2.085 63 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 63 E C 1.929 178.526 176.600 -0.005 0.000 0.994 63 E CA 1.889 58.289 56.400 0.000 0.000 0.801 63 E CB -0.173 29.534 29.700 0.011 0.000 0.743 63 E HN 0.576 nan 8.360 nan 0.000 0.453 64 T N 0.545 115.097 114.554 -0.003 0.000 2.708 64 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 64 T C 2.059 176.750 174.700 -0.016 0.000 1.037 64 T CA 1.210 63.306 62.100 -0.008 0.000 1.146 64 T CB -0.252 68.613 68.868 -0.005 0.000 0.865 64 T HN -0.019 nan 8.240 nan 0.000 0.435 65 V N 1.396 121.301 119.914 -0.015 0.000 2.307 65 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 65 V C 2.528 178.600 176.094 -0.037 0.000 1.045 65 V CA 1.364 63.651 62.300 -0.022 0.000 1.024 65 V CB -0.714 31.099 31.823 -0.016 0.000 0.651 65 V HN 0.415 nan 8.190 nan 0.000 0.449 66 L N 0.054 121.254 121.223 -0.038 0.000 1.990 66 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 66 L C 2.785 179.616 176.870 -0.065 0.000 1.072 66 L CA 1.951 56.758 54.840 -0.055 0.000 0.755 66 L CB -0.874 41.158 42.059 -0.046 0.000 0.889 66 L HN 0.388 nan 8.230 nan 0.000 0.432 67 A N -1.192 121.602 122.820 -0.043 0.000 1.917 67 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 67 A C 2.407 179.958 177.584 -0.054 0.000 1.182 67 A CA 2.664 54.677 52.037 -0.041 0.000 0.633 67 A CB -0.961 18.028 19.000 -0.018 0.000 0.819 67 A HN 0.435 nan 8.150 nan 0.000 0.448 68 T N -2.043 112.483 114.554 -0.047 0.000 2.942 68 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 68 T C 1.377 176.041 174.700 -0.060 0.000 1.062 68 T CA 1.037 63.107 62.100 -0.049 0.000 1.139 68 T CB -0.121 68.723 68.868 -0.040 0.000 0.883 68 T HN 0.385 nan 8.240 nan 0.000 0.468 69 R N 0.426 120.885 120.500 -0.068 0.000 2.590 69 R HA 0.493 4.832 4.340 -0.000 0.000 0.410 69 R C 0.043 176.277 176.300 -0.110 0.000 1.010 69 R CA -0.159 55.894 56.100 -0.078 0.000 1.155 69 R CB 0.337 30.604 30.300 -0.055 0.000 1.455 69 R HN 0.305 nan 8.270 nan 0.000 0.567 70 A N 1.223 123.961 122.820 -0.136 0.000 2.286 70 A HA 0.550 4.870 4.320 -0.000 0.000 0.286 70 A C -0.205 177.235 177.584 -0.239 0.000 1.097 70 A CA -0.050 51.880 52.037 -0.178 0.000 0.821 70 A CB 0.860 19.743 19.000 -0.195 0.000 1.076 70 A HN 0.185 nan 8.150 nan 0.000 0.490 71 E N 0.369 120.413 120.200 -0.261 0.000 2.390 71 E HA 0.399 4.749 4.350 -0.000 0.000 0.277 71 E C -2.861 173.553 176.600 -0.311 0.000 0.939 71 E CA -1.880 54.348 56.400 -0.287 0.000 0.769 71 E CB 2.096 31.690 29.700 -0.176 0.000 1.251 71 E HN 0.389 nan 8.360 nan 0.000 0.450 72 P HA 0.031 nan 4.420 nan 0.000 0.273 72 P C 0.516 177.786 177.300 -0.051 0.000 1.250 72 P CA -0.429 62.579 63.100 -0.154 0.000 0.793 72 P CB 0.583 32.275 31.700 -0.014 0.000 1.011 73 L N -0.080 121.155 121.223 0.021 0.000 2.261 73 L HA -0.085 4.255 4.340 -0.000 0.000 0.216 73 L C 0.574 177.450 176.870 0.010 0.000 1.114 73 L CA 1.994 56.846 54.840 0.020 0.000 0.777 73 L CB -0.806 41.280 42.059 0.044 0.000 0.910 73 L HN 0.447 nan 8.230 nan 0.000 0.440 74 E N -2.314 117.896 120.200 0.016 0.000 2.335 74 E HA 0.523 4.873 4.350 -0.000 0.000 0.280 74 E C -0.289 176.320 176.600 0.014 0.000 0.918 74 E CA -0.108 56.300 56.400 0.013 0.000 0.765 74 E CB 1.703 31.417 29.700 0.023 0.000 1.218 74 E HN 0.053 nan 8.360 nan 0.000 0.425 75 G N 2.204 111.006 108.800 0.003 0.000 2.603 75 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 75 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 75 G C -0.149 174.740 174.900 -0.017 0.000 1.286 75 G CA -0.396 44.708 45.100 0.006 0.000 0.871 75 G HN 0.590 nan 8.290 nan 0.000 0.568 76 D N 0.382 120.778 120.400 -0.007 0.000 2.213 76 D HA 0.257 4.897 4.640 -0.000 0.000 0.205 76 D C 2.089 178.366 176.300 -0.039 0.000 0.961 76 D CA 1.390 55.376 54.000 -0.022 0.000 0.853 76 D CB -0.338 40.459 40.800 -0.004 0.000 0.967 76 D HN 1.254 nan 8.370 nan 0.000 0.496 77 A N 1.643 124.462 122.820 -0.002 0.000 2.602 77 A HA -0.159 4.160 4.320 -0.000 0.000 0.256 77 A C -0.188 177.313 177.584 -0.139 0.000 0.956 77 A CA 0.507 52.550 52.037 0.010 0.000 0.878 77 A CB -0.019 19.077 19.000 0.160 0.000 0.834 77 A HN -0.007 nan 8.150 nan 0.000 0.473 78 D N 1.315 121.664 120.400 -0.085 0.000 2.350 78 D HA 0.364 5.004 4.640 -0.000 0.000 0.249 78 D C -0.012 176.129 176.300 -0.265 0.000 1.119 78 D CA -0.044 53.873 54.000 -0.139 0.000 0.886 78 D CB 1.166 41.941 40.800 -0.042 0.000 1.195 78 D HN 0.205 nan 8.370 nan 0.000 0.437 79 V N 3.763 123.458 119.914 -0.365 0.000 2.267 79 V HA 0.132 4.252 4.120 -0.000 0.000 0.254 79 V C 0.009 176.051 176.094 -0.087 0.000 1.144 79 V CA -0.422 61.615 62.300 -0.438 0.000 0.992 79 V CB -0.274 31.217 31.823 -0.555 0.000 1.199 79 V HN 0.495 nan 8.190 nan 0.000 0.493 80 D N 1.425 121.878 120.400 0.088 0.000 2.494 80 D HA 0.278 4.918 4.640 -0.000 0.000 0.259 80 D C 0.801 177.211 176.300 0.184 0.000 1.109 80 D CA -0.842 53.224 54.000 0.111 0.000 1.040 80 D CB 0.755 41.614 40.800 0.097 0.000 1.175 80 D HN 0.079 nan 8.370 nan 0.000 0.584 81 D N -0.335 120.143 120.400 0.131 0.000 2.106 81 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 81 D C 1.528 177.924 176.300 0.160 0.000 0.997 81 D CA 1.581 55.661 54.000 0.133 0.000 0.834 81 D CB -0.055 40.798 40.800 0.087 0.000 0.956 81 D HN 0.742 nan 8.370 nan 0.000 0.448 82 E N -0.181 120.105 120.200 0.143 0.000 2.070 82 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 82 E C 2.147 178.846 176.600 0.166 0.000 1.004 82 E CA 1.313 57.786 56.400 0.121 0.000 0.805 82 E CB -0.314 29.446 29.700 0.101 0.000 0.744 82 E HN 0.369 nan 8.360 nan 0.000 0.451 83 W N 0.569 121.921 121.300 0.087 0.000 2.333 83 W HA -0.275 4.385 4.660 -0.000 0.000 0.316 83 W C 2.170 178.800 176.519 0.185 0.000 1.215 83 W CA 2.115 59.564 57.345 0.174 0.000 1.278 83 W CB -0.497 29.051 29.460 0.147 0.000 1.154 83 W HN -0.035 nan 8.180 nan 0.000 0.486 84 V N 1.202 121.475 119.914 0.597 0.000 2.282 84 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 84 V C 2.404 178.628 176.094 0.216 0.000 1.057 84 V CA 2.426 65.008 62.300 0.470 0.000 1.032 84 V CB -1.914 30.112 31.823 0.338 0.000 0.645 84 V HN 0.386 nan 8.190 nan 0.000 0.447 85 A N -0.444 122.456 122.820 0.133 0.000 1.898 85 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 85 A C 2.084 179.631 177.584 -0.061 0.000 1.181 85 A CA 1.615 53.681 52.037 0.048 0.000 0.620 85 A CB -0.430 18.592 19.000 0.038 0.000 0.819 85 A HN 0.649 nan 8.150 nan 0.000 0.442 86 E N -1.422 118.683 120.200 -0.158 0.000 2.511 86 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 86 E C 0.715 176.947 176.600 -0.614 0.000 1.066 86 E CA 0.443 56.633 56.400 -0.351 0.000 0.871 86 E CB 0.003 29.460 29.700 -0.406 0.000 0.863 86 E HN 0.710 nan 8.360 nan 0.000 0.520 87 H N -1.166 117.665 119.070 -0.397 0.000 3.583 87 H HA 0.196 4.752 4.556 -0.000 0.000 0.251 87 H C 0.456 175.642 175.328 -0.236 0.000 1.060 87 H CA 0.460 56.195 56.048 -0.521 0.000 1.159 87 H CB 1.206 30.157 29.762 -1.352 0.000 1.496 87 H HN -0.033 nan 8.280 nan 0.000 0.540 88 T N 0.250 114.826 114.554 0.037 0.000 2.905 88 T HA 0.143 4.493 4.350 -0.000 0.000 0.283 88 T C 0.715 175.454 174.700 0.064 0.000 1.031 88 T CA -0.664 61.526 62.100 0.149 0.000 1.002 88 T CB 1.813 70.892 68.868 0.352 0.000 1.200 88 T HN -0.029 nan 8.240 nan 0.000 0.560 89 D N -0.483 119.918 120.400 0.001 0.000 2.269 89 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 89 D C 0.284 176.348 176.300 -0.395 0.000 0.963 89 D CA 1.189 55.018 54.000 -0.284 0.000 0.864 89 D CB -0.030 40.459 40.800 -0.517 0.000 0.936 89 D HN 0.441 nan 8.370 nan 0.000 0.505 90 Y N 1.168 121.504 120.300 0.060 0.000 2.340 90 Y HA 0.160 4.710 4.550 -0.000 0.000 0.327 90 Y C 1.583 177.513 175.900 0.051 0.000 1.321 90 Y CA -0.585 57.553 58.100 0.063 0.000 1.433 90 Y CB 0.578 39.091 38.460 0.088 0.000 1.373 90 Y HN -0.257 nan 8.280 nan 0.000 0.538 91 D N -0.609 119.906 120.400 0.193 0.000 2.392 91 D HA 0.046 4.686 4.640 -0.000 0.000 0.206 91 D C -0.439 175.934 176.300 0.122 0.000 1.046 91 D CA 0.731 54.798 54.000 0.112 0.000 0.865 91 D CB 0.272 41.114 40.800 0.069 0.000 0.969 91 D HN 0.653 nan 8.370 nan 0.000 0.509 92 D N -0.866 119.627 120.400 0.155 0.000 2.671 92 D HA 0.078 4.718 4.640 -0.000 0.000 0.273 92 D C 1.023 177.396 176.300 0.123 0.000 1.264 92 D CA -0.681 53.395 54.000 0.126 0.000 0.788 92 D CB 0.728 41.580 40.800 0.086 0.000 1.324 92 D HN -0.206 nan 8.370 nan 0.000 0.424 93 I N 0.365 120.993 120.570 0.097 0.000 2.145 93 I HA -0.343 3.827 4.170 -0.000 0.000 0.244 93 I C 2.297 178.437 176.117 0.037 0.000 1.075 93 I CA 1.814 63.151 61.300 0.062 0.000 1.332 93 I CB -0.445 37.581 38.000 0.044 0.000 1.033 93 I HN 0.347 nan 8.210 nan 0.000 0.410 94 S N 0.671 116.399 115.700 0.047 0.000 2.374 94 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 94 S C 2.097 176.737 174.600 0.067 0.000 1.037 94 S CA 1.582 59.811 58.200 0.048 0.000 1.024 94 S CB -0.830 62.394 63.200 0.039 0.000 0.861 94 S HN 0.695 nan 8.310 nan 0.000 0.456 95 G N 1.317 110.170 108.800 0.087 0.000 2.422 95 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 95 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 95 G C 1.366 176.224 174.900 -0.070 0.000 1.146 95 G CA 0.926 46.116 45.100 0.150 0.000 0.769 95 G HN 0.408 nan 8.290 nan 0.000 0.547 96 L N 1.458 122.551 121.223 -0.215 0.000 1.988 96 L HA 0.221 4.561 4.340 -0.000 0.000 0.207 96 L C 3.103 179.776 176.870 -0.327 0.000 1.071 96 L CA 2.168 56.683 54.840 -0.542 0.000 0.744 96 L CB -1.140 40.790 42.059 -0.216 0.000 0.893 96 L HN 0.239 nan 8.230 nan 0.000 0.433 97 A N -0.612 122.134 122.820 -0.123 0.000 1.884 97 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 97 A C 2.335 179.898 177.584 -0.035 0.000 1.197 97 A CA 2.284 54.283 52.037 -0.062 0.000 0.637 97 A CB -1.469 17.529 19.000 -0.003 0.000 0.827 97 A HN 0.570 nan 8.150 nan 0.000 0.450 98 F N 1.033 120.921 119.950 -0.103 0.000 2.091 98 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 98 F C 2.545 178.300 175.800 -0.076 0.000 1.103 98 F CA 1.521 59.484 58.000 -0.062 0.000 1.228 98 F CB -0.635 38.354 39.000 -0.018 0.000 0.984 98 F HN 0.260 nan 8.300 nan 0.000 0.477 99 A N 0.455 123.196 122.820 -0.133 0.000 1.940 99 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 99 A C 2.346 179.792 177.584 -0.230 0.000 1.176 99 A CA 1.885 53.803 52.037 -0.197 0.000 0.631 99 A CB -1.140 17.696 19.000 -0.274 0.000 0.814 99 A HN 0.530 nan 8.150 nan 0.000 0.446 100 L N -0.958 120.131 121.223 -0.224 0.000 2.005 100 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 100 L C 2.622 179.379 176.870 -0.187 0.000 1.072 100 L CA 1.095 55.833 54.840 -0.171 0.000 0.744 100 L CB -0.579 41.396 42.059 -0.140 0.000 0.895 100 L HN 0.365 nan 8.230 nan 0.000 0.433 101 L N -0.150 120.949 121.223 -0.208 0.000 2.012 101 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 101 L C 2.606 179.312 176.870 -0.272 0.000 1.073 101 L CA 1.793 56.507 54.840 -0.210 0.000 0.748 101 L CB -0.532 41.420 42.059 -0.178 0.000 0.891 101 L HN 0.406 nan 8.230 nan 0.000 0.431 102 S N -1.019 114.428 115.700 -0.422 0.000 2.660 102 S HA -0.051 4.419 4.470 -0.000 0.000 0.223 102 S C 0.480 174.944 174.600 -0.227 0.000 0.963 102 S CA -0.026 57.942 58.200 -0.387 0.000 0.932 102 S CB -0.491 62.330 63.200 -0.631 0.000 0.775 102 S HN 0.531 nan 8.310 nan 0.000 0.531 103 E N 0.009 120.093 120.200 -0.193 0.000 2.228 103 E HA -0.243 4.107 4.350 -0.000 0.000 0.213 103 E C 0.316 176.869 176.600 -0.079 0.000 1.282 103 E CA 0.682 57.006 56.400 -0.127 0.000 0.707 103 E CB -1.448 28.182 29.700 -0.116 0.000 1.150 103 E HN 0.586 nan 8.360 nan 0.000 0.362 104 E N -0.142 120.019 120.200 -0.066 0.000 2.364 104 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 104 E C 0.520 177.150 176.600 0.051 0.000 0.990 104 E CA 1.211 57.614 56.400 0.005 0.000 0.886 104 E CB 0.849 30.574 29.700 0.041 0.000 0.866 104 E HN 0.300 nan 8.360 nan 0.000 0.493 105 T N -1.963 112.613 114.554 0.036 0.000 2.645 105 T HA 0.579 4.929 4.350 -0.000 0.000 0.300 105 T C -1.370 173.340 174.700 0.016 0.000 1.210 105 T CA -0.049 62.092 62.100 0.068 0.000 1.034 105 T CB 0.948 69.914 68.868 0.163 0.000 1.537 105 T HN 0.091 nan 8.240 nan 0.000 0.492 106 T N -0.316 114.258 114.554 0.034 0.000 2.843 106 T HA 0.519 4.869 4.350 -0.000 0.000 0.302 106 T C 1.252 175.968 174.700 0.026 0.000 1.232 106 T CA -0.845 61.259 62.100 0.008 0.000 1.009 106 T CB 0.844 69.719 68.868 0.012 0.000 1.254 106 T HN 0.442 nan 8.240 nan 0.000 0.504 107 L N 0.132 121.359 121.223 0.007 0.000 2.127 107 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 107 L C 3.091 179.988 176.870 0.046 0.000 1.089 107 L CA 1.291 56.142 54.840 0.017 0.000 0.757 107 L CB -0.512 41.541 42.059 -0.011 0.000 0.899 107 L HN 0.652 nan 8.230 nan 0.000 0.434 108 R N -0.043 120.484 120.500 0.046 0.000 2.055 108 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 108 R C 2.127 178.472 176.300 0.075 0.000 1.143 108 R CA 1.166 57.301 56.100 0.057 0.000 0.945 108 R CB -0.371 29.960 30.300 0.052 0.000 0.841 108 R HN 0.387 nan 8.270 nan 0.000 0.429 109 E N 0.726 120.971 120.200 0.074 0.000 2.208 109 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 109 E C 1.085 177.754 176.600 0.114 0.000 1.014 109 E CA 1.047 57.498 56.400 0.086 0.000 0.819 109 E CB 0.039 29.791 29.700 0.087 0.000 0.735 109 E HN 0.297 nan 8.360 nan 0.000 0.469 110 Q N -0.708 119.176 119.800 0.139 0.000 2.211 110 Q HA 0.156 4.496 4.340 -0.000 0.000 0.231 110 Q C 0.729 176.865 176.000 0.226 0.000 0.865 110 Q CA 0.385 56.306 55.803 0.196 0.000 0.997 110 Q CB 0.796 29.678 28.738 0.239 0.000 1.101 110 Q HN 0.369 nan 8.270 nan 0.000 0.468 111 G N 1.046 109.946 108.800 0.166 0.000 2.258 111 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.274 111 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.274 111 G C -0.068 174.948 174.900 0.193 0.000 1.021 111 G CA 0.330 45.534 45.100 0.173 0.000 0.798 111 G HN 0.340 nan 8.290 nan 0.000 0.507 112 L N 0.057 121.353 121.223 0.121 0.000 2.334 112 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 112 L C 1.090 177.958 176.870 -0.004 0.000 1.013 112 L CA -0.798 54.052 54.840 0.017 0.000 0.816 112 L CB 1.903 43.944 42.059 -0.030 0.000 1.278 112 L HN 0.210 nan 8.230 nan 0.000 0.431 113 S N 2.034 117.708 115.700 -0.043 0.000 2.549 113 S HA 0.126 4.596 4.470 -0.000 0.000 0.286 113 S C -1.653 172.933 174.600 -0.023 0.000 1.314 113 S CA -0.904 57.278 58.200 -0.029 0.000 1.062 113 S CB 0.724 63.893 63.200 -0.053 0.000 0.865 113 S HN 0.400 nan 8.310 nan 0.000 0.498 114 P HA 0.081 nan 4.420 nan 0.000 0.239 114 P C -0.256 177.044 177.300 -0.000 0.000 1.184 114 P CA 0.670 63.776 63.100 0.010 0.000 0.760 114 P CB -0.067 31.657 31.700 0.040 0.000 0.884 115 T N 0.584 115.127 114.554 -0.018 0.000 2.807 115 T HA 0.476 4.826 4.350 -0.000 0.000 0.279 115 T C -0.231 174.404 174.700 -0.107 0.000 0.993 115 T CA -0.535 61.539 62.100 -0.044 0.000 0.970 115 T CB 1.248 70.103 68.868 -0.020 0.000 0.950 115 T HN -0.160 nan 8.240 nan 0.000 0.441 116 L N 3.780 124.943 121.223 -0.100 0.000 2.287 116 L HA 0.433 4.773 4.340 -0.000 0.000 0.280 116 L C 0.600 177.381 176.870 -0.147 0.000 1.055 116 L CA -0.713 54.063 54.840 -0.107 0.000 0.863 116 L CB 0.360 42.382 42.059 -0.061 0.000 1.245 116 L HN 0.409 nan 8.230 nan 0.000 0.432 117 R N 4.368 124.722 120.500 -0.243 0.000 2.309 117 R HA 0.342 4.682 4.340 -0.000 0.000 0.331 117 R C -0.328 175.937 176.300 -0.060 0.000 1.116 117 R CA -0.211 55.705 56.100 -0.307 0.000 0.970 117 R CB 0.200 30.269 30.300 -0.386 0.000 1.024 117 R HN 0.542 nan 8.270 nan 0.000 0.472 118 L N 1.489 122.730 121.223 0.030 0.000 2.479 118 L HA 0.284 4.624 4.340 -0.000 0.000 0.249 118 L C 0.692 177.639 176.870 0.128 0.000 1.178 118 L CA -0.694 54.191 54.840 0.075 0.000 0.811 118 L CB 0.267 42.375 42.059 0.081 0.000 1.187 118 L HN 0.542 nan 8.230 nan 0.000 0.480 119 H N -0.016 119.069 119.070 0.025 0.000 2.508 119 H HA 0.351 4.907 4.556 -0.000 0.000 0.344 119 H C -2.433 172.912 175.328 0.029 0.000 1.192 119 H CA -1.674 54.388 56.048 0.022 0.000 1.290 119 H CB 1.764 31.530 29.762 0.007 0.000 1.571 119 H HN 0.227 nan 8.280 nan 0.000 0.555 120 P HA 0.028 nan 4.420 nan 0.000 0.268 120 P C -2.609 174.738 177.300 0.077 0.000 1.208 120 P CA -0.874 62.147 63.100 -0.132 0.000 0.777 120 P CB 0.133 31.667 31.700 -0.277 0.000 0.875 121 P HA 0.035 nan 4.420 nan 0.000 0.270 121 P C -0.478 176.861 177.300 0.065 0.000 1.242 121 P CA 0.144 63.292 63.100 0.080 0.000 0.768 121 P CB 0.443 32.185 31.700 0.070 0.000 0.820 122 R N 2.947 123.505 120.500 0.097 0.000 2.446 122 R HA 0.290 4.630 4.340 -0.000 0.000 0.314 122 R C 1.336 177.657 176.300 0.035 0.000 1.003 122 R CA 0.432 56.572 56.100 0.067 0.000 1.018 122 R CB -0.820 29.507 30.300 0.045 0.000 0.945 122 R HN 0.831 nan 8.270 nan 0.000 0.419 123 G N 1.240 110.051 108.800 0.018 0.000 2.195 123 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.224 123 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.224 123 G C 0.480 175.376 174.900 -0.007 0.000 0.990 123 G CA -0.077 45.029 45.100 0.009 0.000 0.639 123 G HN 1.213 nan 8.290 nan 0.000 0.514 124 G N -0.217 108.563 108.800 -0.034 0.000 2.716 124 G HA2 0.299 4.259 3.960 -0.000 0.000 0.686 124 G HA3 0.299 4.259 3.960 -0.000 0.000 0.686 124 G C -0.135 174.751 174.900 -0.024 0.000 1.337 124 G CA 0.458 45.494 45.100 -0.107 0.000 0.829 124 G HN 2.054 nan 8.290 nan 0.000 0.599 125 H N -0.436 118.654 119.070 0.034 0.000 2.497 125 H HA 0.570 5.126 4.556 -0.000 0.000 0.348 125 H C 0.290 175.639 175.328 0.035 0.000 1.335 125 H CA -0.223 55.850 56.048 0.041 0.000 1.395 125 H CB 1.367 31.158 29.762 0.049 0.000 1.658 125 H HN 0.331 nan 8.280 nan 0.000 0.613 126 D N -0.172 120.372 120.400 0.240 0.000 2.371 126 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 126 D C 0.809 177.185 176.300 0.125 0.000 0.986 126 D CA 1.393 55.473 54.000 0.132 0.000 0.899 126 D CB 0.011 40.840 40.800 0.048 0.000 0.902 126 D HN 0.809 nan 8.370 nan 0.000 0.530 127 G N -0.118 108.769 108.800 0.145 0.000 2.697 127 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.684 127 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.684 127 G C -0.004 174.831 174.900 -0.109 0.000 1.274 127 G CA -0.368 44.779 45.100 0.079 0.000 0.806 127 G HN 0.223 nan 8.290 nan 0.000 0.644 128 V N -1.908 117.947 119.914 -0.098 0.000 3.039 128 V HA 0.564 4.684 4.120 -0.000 0.000 0.369 128 V C 1.008 177.008 176.094 -0.157 0.000 1.344 128 V CA 0.424 62.635 62.300 -0.148 0.000 1.270 128 V CB 0.005 31.761 31.823 -0.111 0.000 1.284 128 V HN 0.665 nan 8.190 nan 0.000 0.518 129 K N -0.358 119.921 120.400 -0.202 0.000 2.440 129 K HA 0.374 4.694 4.320 -0.000 0.000 0.207 129 K C -0.318 175.877 176.600 -0.674 0.000 1.112 129 K CA -0.168 55.877 56.287 -0.404 0.000 1.036 129 K CB 0.620 32.857 32.500 -0.438 0.000 0.935 129 K HN 0.589 nan 8.250 nan 0.000 0.564 130 H N 0.127 119.153 119.070 -0.073 0.000 2.930 130 H HA 0.261 4.816 4.556 -0.000 0.000 0.371 130 H C -2.719 172.560 175.328 -0.082 0.000 1.169 130 H CA -1.939 54.067 56.048 -0.070 0.000 1.157 130 H CB 2.115 31.844 29.762 -0.055 0.000 1.789 130 H HN -0.119 nan 8.280 nan 0.000 0.547 131 P HA 0.048 nan 4.420 nan 0.000 0.279 131 P C 0.941 178.204 177.300 -0.063 0.000 1.282 131 P CA -0.394 62.691 63.100 -0.025 0.000 0.788 131 P CB 1.539 33.223 31.700 -0.026 0.000 1.139 132 V N 0.750 120.577 119.914 -0.145 0.000 2.261 132 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 132 V C 2.489 178.495 176.094 -0.147 0.000 1.047 132 V CA 2.087 64.251 62.300 -0.225 0.000 1.015 132 V CB -1.336 30.252 31.823 -0.392 0.000 0.642 132 V HN 0.588 nan 8.190 nan 0.000 0.446 133 K N -0.342 119.989 120.400 -0.115 0.000 2.442 133 K HA -0.175 4.145 4.320 -0.000 0.000 0.199 133 K C 1.498 178.054 176.600 -0.072 0.000 1.044 133 K CA 1.186 57.423 56.287 -0.084 0.000 0.941 133 K CB -0.099 32.364 32.500 -0.062 0.000 0.759 133 K HN 0.570 nan 8.250 nan 0.000 0.472 134 E N -1.083 119.076 120.200 -0.069 0.000 2.548 134 E HA 0.076 4.426 4.350 -0.000 0.000 0.206 134 E C 0.470 177.008 176.600 -0.103 0.000 1.005 134 E CA 0.094 56.444 56.400 -0.083 0.000 0.951 134 E CB 1.081 30.745 29.700 -0.061 0.000 1.035 134 E HN 0.407 nan 8.360 nan 0.000 0.470 135 G N 0.826 109.577 108.800 -0.081 0.000 2.175 135 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 135 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 135 G C 0.574 175.455 174.900 -0.031 0.000 0.982 135 G CA -0.157 44.903 45.100 -0.067 0.000 0.641 135 G HN 0.465 nan 8.290 nan 0.000 0.527 136 G N -1.095 107.700 108.800 -0.009 0.000 2.510 136 G HA2 0.507 4.467 3.960 -0.000 0.000 0.280 136 G HA3 0.507 4.467 3.960 -0.000 0.000 0.280 136 G C 0.471 175.343 174.900 -0.047 0.000 1.386 136 G CA 0.683 45.794 45.100 0.018 0.000 1.047 136 G HN 0.460 nan 8.290 nan 0.000 0.527 137 Q N -1.613 118.154 119.800 -0.055 0.000 2.189 137 Q HA 0.331 4.671 4.340 -0.000 0.000 0.223 137 Q C 0.268 176.317 176.000 0.080 0.000 0.828 137 Q CA -0.086 55.706 55.803 -0.018 0.000 0.967 137 Q CB 0.058 28.737 28.738 -0.099 0.000 1.139 137 Q HN 0.416 nan 8.270 nan 0.000 0.497 138 L N -0.182 121.045 121.223 0.008 0.000 2.399 138 L HA 0.748 5.088 4.340 -0.000 0.000 0.266 138 L C 0.843 177.745 176.870 0.054 0.000 1.114 138 L CA -0.054 54.806 54.840 0.033 0.000 0.804 138 L CB 1.066 43.096 42.059 -0.049 0.000 1.146 138 L HN 0.272 nan 8.230 nan 0.000 0.451 139 G N 1.399 110.251 108.800 0.087 0.000 2.627 139 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.214 139 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.214 139 G C -0.750 173.943 174.900 -0.344 0.000 1.331 139 G CA -0.473 44.641 45.100 0.024 0.000 0.891 139 G HN 0.766 nan 8.290 nan 0.000 0.539 140 K N 0.308 120.278 120.400 -0.716 0.000 2.355 140 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 140 K C 0.268 176.650 176.600 -0.363 0.000 1.003 140 K CA -0.085 55.481 56.287 -1.203 0.000 0.957 140 K CB 0.103 32.176 32.500 -0.710 0.000 0.939 140 K HN 0.636 nan 8.250 nan 0.000 0.482 141 H N 1.008 119.742 119.070 -0.560 0.000 2.797 141 H HA 0.159 4.715 4.556 -0.000 0.000 0.362 141 H C -0.807 174.416 175.328 -0.175 0.000 1.183 141 H CA -1.205 54.675 56.048 -0.280 0.000 1.197 141 H CB 1.666 31.304 29.762 -0.207 0.000 1.835 141 H HN 0.638 nan 8.280 nan 0.000 0.567 142 D N 0.014 120.426 120.400 0.019 0.000 2.344 142 D HA 0.030 4.670 4.640 -0.000 0.000 0.244 142 D C 0.854 177.178 176.300 0.041 0.000 1.134 142 D CA 0.107 54.112 54.000 0.009 0.000 0.930 142 D CB 1.530 42.324 40.800 -0.009 0.000 1.175 142 D HN 0.460 nan 8.370 nan 0.000 0.437 143 T N 0.724 115.301 114.554 0.039 0.000 2.833 143 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 143 T C 1.579 176.302 174.700 0.039 0.000 1.054 143 T CA 1.305 63.432 62.100 0.046 0.000 1.135 143 T CB 0.015 68.908 68.868 0.043 0.000 0.869 143 T HN 0.514 nan 8.240 nan 0.000 0.466 144 E N 0.344 120.563 120.200 0.031 0.000 2.158 144 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 144 E C 2.378 178.999 176.600 0.036 0.000 0.982 144 E CA 0.907 57.323 56.400 0.027 0.000 0.823 144 E CB -0.360 29.349 29.700 0.016 0.000 0.766 144 E HN 0.480 nan 8.360 nan 0.000 0.468 145 G N 1.611 110.438 108.800 0.044 0.000 2.404 145 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 145 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 145 G C 1.577 176.568 174.900 0.153 0.000 1.174 145 G CA 0.464 45.613 45.100 0.080 0.000 0.780 145 G HN 0.220 nan 8.290 nan 0.000 0.537 146 I N 1.577 122.216 120.570 0.115 0.000 2.226 146 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 146 I C 2.221 178.356 176.117 0.030 0.000 1.100 146 I CA 1.302 62.620 61.300 0.030 0.000 1.374 146 I CB -0.739 37.254 38.000 -0.012 0.000 1.057 146 I HN 0.098 nan 8.210 nan 0.000 0.413 147 D N 0.954 121.376 120.400 0.037 0.000 2.116 147 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 147 D C 1.840 178.160 176.300 0.034 0.000 0.998 147 D CA 1.288 55.306 54.000 0.030 0.000 0.836 147 D CB -0.214 40.603 40.800 0.029 0.000 0.951 147 D HN 0.336 nan 8.370 nan 0.000 0.449 148 D N -0.121 120.305 120.400 0.045 0.000 2.104 148 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 148 D C 2.187 178.519 176.300 0.055 0.000 0.994 148 D CA 0.478 54.506 54.000 0.046 0.000 0.830 148 D CB -0.341 40.489 40.800 0.050 0.000 0.959 148 D HN 0.141 nan 8.370 nan 0.000 0.452 149 L N 1.091 122.355 121.223 0.068 0.000 1.994 149 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 149 L C 2.383 179.283 176.870 0.050 0.000 1.071 149 L CA 1.409 56.291 54.840 0.070 0.000 0.745 149 L CB -0.763 41.330 42.059 0.056 0.000 0.892 149 L HN -0.004 nan 8.230 nan 0.000 0.431 150 L N -0.723 120.517 121.223 0.029 0.000 2.042 150 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 150 L C 2.548 179.435 176.870 0.028 0.000 1.076 150 L CA 1.771 56.626 54.840 0.025 0.000 0.749 150 L CB -0.644 41.423 42.059 0.013 0.000 0.893 150 L HN 0.386 nan 8.230 nan 0.000 0.432 151 E N -0.149 120.066 120.200 0.026 0.000 2.106 151 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 151 E C 2.226 178.839 176.600 0.022 0.000 0.984 151 E CA 1.016 57.427 56.400 0.019 0.000 0.806 151 E CB -0.098 29.613 29.700 0.017 0.000 0.750 151 E HN 0.485 nan 8.360 nan 0.000 0.458 152 A N 0.317 123.160 122.820 0.038 0.000 2.067 152 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 152 A C 1.832 179.456 177.584 0.067 0.000 1.158 152 A CA 0.948 53.013 52.037 0.047 0.000 0.661 152 A CB -0.101 18.934 19.000 0.059 0.000 0.801 152 A HN 0.163 nan 8.150 nan 0.000 0.452 153 M N -0.267 119.376 119.600 0.072 0.000 2.404 153 M HA 0.126 4.606 4.480 -0.000 0.000 0.271 153 M C 1.033 177.378 176.300 0.075 0.000 1.128 153 M CA -0.242 55.122 55.300 0.107 0.000 0.982 153 M CB 0.053 32.713 32.600 0.100 0.000 1.445 153 M HN 0.422 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.514 120.500 0.024 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