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 3i55_1_W 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 0.000 176.233 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.131 0.000 1.302 2 H N 1.694 120.716 119.070 -0.081 0.000 2.573 2 H HA 0.847 5.403 4.556 -0.000 0.000 0.351 2 H C -0.164 175.137 175.328 -0.045 0.000 1.163 2 H CA -0.789 55.238 56.048 -0.034 0.000 1.205 2 H CB 2.049 31.791 29.762 -0.033 0.000 1.605 2 H HN 0.749 nan 8.280 nan 0.000 0.525 3 A N 3.873 126.772 122.820 0.133 0.000 2.280 3 A HA 0.270 4.590 4.320 -0.000 0.000 0.320 3 A C -0.701 176.916 177.584 0.055 0.000 1.366 3 A CA -0.532 51.534 52.037 0.049 0.000 0.938 3 A CB 0.112 19.125 19.000 0.023 0.000 1.157 3 A HN 0.481 nan 8.150 nan 0.000 0.536 4 L N 3.797 125.041 121.223 0.034 0.000 2.292 4 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 4 L C -0.940 175.958 176.870 0.046 0.000 1.065 4 L CA -0.181 54.691 54.840 0.053 0.000 0.806 4 L CB 1.561 43.629 42.059 0.014 0.000 1.175 4 L HN 0.441 nan 8.230 nan 0.000 0.431 5 V N 4.607 124.555 119.914 0.057 0.000 2.447 5 V HA 0.217 4.337 4.120 -0.000 0.000 0.292 5 V C 0.003 176.144 176.094 0.079 0.000 1.021 5 V CA -0.722 61.611 62.300 0.055 0.000 0.850 5 V CB 1.699 33.534 31.823 0.020 0.000 1.005 5 V HN 0.774 nan 8.190 nan 0.000 0.426 6 Q N 4.005 123.863 119.800 0.097 0.000 2.286 6 Q HA 0.373 4.713 4.340 -0.000 0.000 0.267 6 Q C -0.083 175.983 176.000 0.110 0.000 1.028 6 Q CA 0.143 56.011 55.803 0.107 0.000 0.901 6 Q CB 0.830 29.623 28.738 0.092 0.000 1.183 6 Q HN 0.815 nan 8.270 nan 0.000 0.392 7 L N 3.368 124.663 121.223 0.120 0.000 2.858 7 L HA 0.363 4.703 4.340 -0.000 0.000 0.251 7 L C 0.189 177.141 176.870 0.136 0.000 1.149 7 L CA -0.052 54.865 54.840 0.130 0.000 0.955 7 L CB 0.431 42.550 42.059 0.100 0.000 1.289 7 L HN 0.540 nan 8.230 nan 0.000 0.542 8 R N -0.005 120.588 120.500 0.155 0.000 2.599 8 R HA 0.507 4.847 4.340 -0.000 0.000 0.295 8 R C 0.218 176.583 176.300 0.108 0.000 0.963 8 R CA -0.560 55.643 56.100 0.171 0.000 0.883 8 R CB 1.945 32.436 30.300 0.319 0.000 1.171 8 R HN -0.010 nan 8.270 nan 0.000 0.450 9 G N 0.676 109.514 108.800 0.064 0.000 2.744 9 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.257 9 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.257 9 G C 0.656 175.525 174.900 -0.052 0.000 1.244 9 G CA -0.103 44.998 45.100 0.002 0.000 0.916 9 G HN 0.862 nan 8.290 nan 0.000 0.564 10 E N -1.677 118.476 120.200 -0.078 0.000 2.216 10 E HA 0.023 4.373 4.350 -0.000 0.000 0.192 10 E C 0.654 177.192 176.600 -0.103 0.000 0.973 10 E CA -0.186 56.144 56.400 -0.116 0.000 0.851 10 E CB -0.108 29.532 29.700 -0.101 0.000 0.804 10 E HN 0.150 nan 8.360 nan 0.000 0.477 11 V N 3.535 123.410 119.914 -0.066 0.000 2.557 11 V HA -0.119 4.001 4.120 -0.000 0.000 0.301 11 V C 0.373 176.446 176.094 -0.035 0.000 1.026 11 V CA 0.747 63.019 62.300 -0.046 0.000 1.137 11 V CB -0.199 31.606 31.823 -0.029 0.000 0.917 11 V HN 0.511 nan 8.190 nan 0.000 0.484 12 N N 0.680 119.360 118.700 -0.033 0.000 2.965 12 N HA -0.197 4.543 4.740 -0.000 0.000 0.232 12 N C 0.121 175.635 175.510 0.006 0.000 0.913 12 N CA 1.679 54.725 53.050 -0.007 0.000 0.981 12 N CB -0.780 37.723 38.487 0.025 0.000 1.077 12 N HN 0.916 nan 8.380 nan 0.000 0.589 13 M N 0.413 119.960 119.600 -0.088 0.000 2.216 13 M HA 0.296 4.776 4.480 -0.000 0.000 0.356 13 M C 0.443 176.704 176.300 -0.065 0.000 1.205 13 M CA -0.332 54.847 55.300 -0.201 0.000 1.122 13 M CB 0.773 32.934 32.600 -0.732 0.000 1.571 13 M HN 0.007 nan 8.290 nan 0.000 0.464 14 H N 2.048 121.029 119.070 -0.149 0.000 3.107 14 H HA -0.070 4.486 4.556 -0.000 0.000 0.342 14 H C 0.616 175.879 175.328 -0.108 0.000 1.076 14 H CA 0.573 56.573 56.048 -0.081 0.000 1.356 14 H CB 0.483 30.235 29.762 -0.018 0.000 1.281 14 H HN 0.847 nan 8.280 nan 0.000 0.604 15 T N 1.094 115.662 114.554 0.023 0.000 2.812 15 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 15 T C 1.623 176.325 174.700 0.003 0.000 1.042 15 T CA 1.299 63.391 62.100 -0.013 0.000 1.140 15 T CB -0.192 68.661 68.868 -0.025 0.000 0.870 15 T HN 0.727 nan 8.240 nan 0.000 0.445 16 D N 1.272 121.694 120.400 0.038 0.000 2.263 16 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 16 D C 1.902 178.215 176.300 0.023 0.000 0.971 16 D CA 0.740 54.760 54.000 0.033 0.000 0.867 16 D CB -0.511 40.320 40.800 0.052 0.000 0.929 16 D HN 0.401 nan 8.370 nan 0.000 0.492 17 I N 0.260 120.844 120.570 0.023 0.000 2.235 17 I HA -0.200 3.970 4.170 -0.000 0.000 0.241 17 I C 2.839 178.924 176.117 -0.054 0.000 1.085 17 I CA 0.901 62.197 61.300 -0.006 0.000 1.378 17 I CB -0.440 37.543 38.000 -0.028 0.000 1.076 17 I HN 0.040 nan 8.210 nan 0.000 0.415 18 Q N 1.216 120.954 119.800 -0.103 0.000 2.152 18 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 18 Q C 1.603 177.558 176.000 -0.075 0.000 0.985 18 Q CA 2.163 57.898 55.803 -0.113 0.000 0.863 18 Q CB -0.041 28.624 28.738 -0.122 0.000 0.904 18 Q HN 0.379 nan 8.270 nan 0.000 0.422 19 D N -0.432 119.940 120.400 -0.046 0.000 2.144 19 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 19 D C 1.737 178.017 176.300 -0.033 0.000 0.984 19 D CA 1.668 55.648 54.000 -0.032 0.000 0.834 19 D CB -0.308 40.484 40.800 -0.014 0.000 0.955 19 D HN 0.297 nan 8.370 nan 0.000 0.465 20 T N 0.832 115.373 114.554 -0.023 0.000 2.708 20 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 20 T C 2.177 176.862 174.700 -0.024 0.000 1.037 20 T CA 0.486 62.580 62.100 -0.010 0.000 1.146 20 T CB -0.273 68.600 68.868 0.008 0.000 0.865 20 T HN 0.115 nan 8.240 nan 0.000 0.435 21 L N 0.681 121.878 121.223 -0.043 0.000 1.990 21 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 21 L C 2.733 179.517 176.870 -0.143 0.000 1.072 21 L CA 1.716 56.517 54.840 -0.065 0.000 0.755 21 L CB -0.573 41.444 42.059 -0.069 0.000 0.889 21 L HN 0.358 nan 8.230 nan 0.000 0.432 22 E N -0.615 119.455 120.200 -0.218 0.000 2.160 22 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 22 E C 2.227 178.720 176.600 -0.180 0.000 0.991 22 E CA 1.233 57.382 56.400 -0.417 0.000 0.810 22 E CB -0.099 29.424 29.700 -0.296 0.000 0.742 22 E HN 0.454 nan 8.360 nan 0.000 0.466 23 M N 0.116 119.676 119.600 -0.066 0.000 2.175 23 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 23 M C 1.206 177.523 176.300 0.029 0.000 1.063 23 M CA 1.091 56.393 55.300 0.002 0.000 1.119 23 M CB 0.143 32.750 32.600 0.011 0.000 1.377 23 M HN 0.067 nan 8.290 nan 0.000 0.415 24 L N 1.236 122.468 121.223 0.015 0.000 2.855 24 L HA 0.029 4.369 4.340 -0.000 0.000 0.245 24 L C 0.104 176.984 176.870 0.016 0.000 1.276 24 L CA -0.295 54.572 54.840 0.044 0.000 1.118 24 L CB -1.171 40.909 42.059 0.034 0.000 1.444 24 L HN 0.416 nan 8.230 nan 0.000 0.440 25 N N 1.152 119.868 118.700 0.026 0.000 2.666 25 N HA -0.253 4.487 4.740 -0.000 0.000 0.248 25 N C -0.040 175.528 175.510 0.097 0.000 1.118 25 N CA 1.057 54.162 53.050 0.091 0.000 0.722 25 N CB -0.878 37.668 38.487 0.099 0.000 1.050 25 N HN 0.503 nan 8.380 nan 0.000 0.550 26 I N 0.122 120.662 120.570 -0.051 0.000 2.382 26 I HA 0.173 4.343 4.170 -0.000 0.000 0.285 26 I C 0.540 176.596 176.117 -0.102 0.000 1.007 26 I CA -0.570 60.753 61.300 0.039 0.000 1.142 26 I CB 0.711 38.738 38.000 0.044 0.000 1.289 26 I HN -0.035 nan 8.210 nan 0.000 0.453 27 H N 5.360 124.512 119.070 0.137 0.000 2.740 27 H HA 0.368 4.924 4.556 -0.000 0.000 0.265 27 H C -0.527 174.950 175.328 0.248 0.000 0.978 27 H CA 0.076 56.222 56.048 0.164 0.000 1.198 27 H CB 0.307 30.195 29.762 0.209 0.000 1.467 27 H HN 0.560 nan 8.280 nan 0.000 0.511 28 H N -1.130 117.763 119.070 -0.296 0.000 2.946 28 H HA 0.345 4.901 4.556 -0.000 0.000 0.365 28 H C -0.551 174.612 175.328 -0.275 0.000 1.197 28 H CA -1.458 54.340 56.048 -0.416 0.000 1.131 28 H CB 2.281 31.608 29.762 -0.726 0.000 1.849 28 H HN -0.166 nan 8.280 nan 0.000 0.555 29 V N 2.326 122.230 119.914 -0.017 0.000 2.763 29 V HA -0.160 3.960 4.120 -0.000 0.000 0.306 29 V C 0.654 176.789 176.094 0.069 0.000 1.059 29 V CA 0.523 62.842 62.300 0.030 0.000 1.138 29 V CB 0.293 32.131 31.823 0.025 0.000 0.940 29 V HN 0.949 nan 8.190 nan 0.000 0.489 30 N N 0.665 119.432 118.700 0.111 0.000 2.965 30 N HA -0.179 4.561 4.740 -0.000 0.000 0.232 30 N C 0.228 175.872 175.510 0.224 0.000 0.913 30 N CA 1.181 54.315 53.050 0.141 0.000 0.981 30 N CB -1.355 37.200 38.487 0.113 0.000 1.077 30 N HN 0.906 nan 8.380 nan 0.000 0.589 31 H N -0.394 118.704 119.070 0.047 0.000 2.562 31 H HA 0.415 4.971 4.556 -0.000 0.000 0.352 31 H C 0.199 175.538 175.328 0.018 0.000 1.125 31 H CA 0.142 56.203 56.048 0.022 0.000 1.379 31 H CB 1.465 31.240 29.762 0.021 0.000 1.464 31 H HN 0.300 nan 8.280 nan 0.000 0.563 32 C N 2.938 122.275 119.300 0.062 0.000 2.634 32 C HA 0.573 5.033 4.460 -0.000 0.000 0.313 32 C C -0.067 174.918 174.990 -0.008 0.000 1.198 32 C CA -0.168 58.866 59.018 0.026 0.000 1.605 32 C CB 1.516 29.259 27.740 0.005 0.000 2.196 32 C HN 0.858 nan 8.230 nan 0.000 0.486 33 T N 4.071 118.621 114.554 -0.007 0.000 2.903 33 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 33 T C -1.515 173.157 174.700 -0.047 0.000 1.093 33 T CA -0.466 61.616 62.100 -0.031 0.000 1.002 33 T CB 1.054 69.908 68.868 -0.024 0.000 1.127 33 T HN 0.699 nan 8.240 nan 0.000 0.488 34 L N 3.871 125.052 121.223 -0.071 0.000 2.277 34 L HA 0.673 5.013 4.340 -0.000 0.000 0.284 34 L C -0.104 176.672 176.870 -0.158 0.000 1.028 34 L CA -1.005 53.784 54.840 -0.086 0.000 0.835 34 L CB 1.367 43.378 42.059 -0.079 0.000 1.215 34 L HN 0.371 nan 8.230 nan 0.000 0.425 35 V N 5.950 125.741 119.914 -0.206 0.000 2.483 35 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 35 V C -2.045 173.793 176.094 -0.425 0.000 1.035 35 V CA -1.969 60.068 62.300 -0.440 0.000 0.896 35 V CB 2.284 33.805 31.823 -0.504 0.000 0.986 35 V HN 0.415 nan 8.190 nan 0.000 0.447 36 P HA 0.118 nan 4.420 nan 0.000 0.302 36 P C -0.910 176.257 177.300 -0.223 0.000 1.301 36 P CA 0.214 63.151 63.100 -0.272 0.000 0.770 36 P CB 0.300 31.944 31.700 -0.093 0.000 1.458 37 E N -1.058 119.092 120.200 -0.082 0.000 2.908 37 E HA 0.231 4.581 4.350 -0.000 0.000 0.291 37 E C -0.957 175.655 176.600 0.020 0.000 1.154 37 E CA -0.225 56.131 56.400 -0.073 0.000 0.784 37 E CB 0.640 30.217 29.700 -0.205 0.000 1.500 37 E HN 0.368 nan 8.360 nan 0.000 0.382 38 T N -2.118 112.501 114.554 0.109 0.000 2.807 38 T HA 0.263 4.613 4.350 -0.000 0.000 0.277 38 T C 0.758 175.483 174.700 0.042 0.000 1.006 38 T CA -0.800 61.338 62.100 0.064 0.000 1.006 38 T CB 1.394 70.296 68.868 0.057 0.000 1.274 38 T HN -0.058 nan 8.240 nan 0.000 0.569 39 D N 0.515 120.920 120.400 0.007 0.000 2.097 39 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 39 D C 2.340 178.632 176.300 -0.013 0.000 0.984 39 D CA 1.516 55.515 54.000 -0.001 0.000 0.826 39 D CB -0.676 40.117 40.800 -0.011 0.000 0.973 39 D HN 0.635 nan 8.370 nan 0.000 0.460 40 A N 0.539 123.325 122.820 -0.057 0.000 1.865 40 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 40 A C 2.176 179.707 177.584 -0.087 0.000 1.191 40 A CA 1.257 53.224 52.037 -0.117 0.000 0.623 40 A CB -1.358 17.503 19.000 -0.232 0.000 0.826 40 A HN 0.309 nan 8.150 nan 0.000 0.444 41 Y N -0.594 119.684 120.300 -0.037 0.000 2.403 41 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 41 Y C 2.785 178.648 175.900 -0.063 0.000 1.143 41 Y CA 1.147 59.218 58.100 -0.049 0.000 1.257 41 Y CB -0.055 38.373 38.460 -0.053 0.000 0.984 41 Y HN 0.276 nan 8.280 nan 0.000 0.550 42 R N -0.482 120.077 120.500 0.099 0.000 2.057 42 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 42 R C 2.696 179.001 176.300 0.007 0.000 1.136 42 R CA 1.138 57.256 56.100 0.031 0.000 0.952 42 R CB -0.960 29.356 30.300 0.026 0.000 0.848 42 R HN 0.357 nan 8.270 nan 0.000 0.430 43 G N 1.118 109.924 108.800 0.010 0.000 2.505 43 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 43 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 43 G C 1.429 176.331 174.900 0.004 0.000 1.145 43 G CA 1.204 46.306 45.100 0.003 0.000 0.761 43 G HN 0.169 nan 8.290 nan 0.000 0.571 44 M N 0.350 119.960 119.600 0.017 0.000 2.064 44 M HA -0.069 4.411 4.480 -0.000 0.000 0.260 44 M C 2.924 179.222 176.300 -0.003 0.000 1.073 44 M CA 1.813 57.128 55.300 0.024 0.000 1.124 44 M CB -0.727 31.914 32.600 0.069 0.000 1.326 44 M HN 0.231 nan 8.290 nan 0.000 0.410 45 V N -1.060 118.822 119.914 -0.054 0.000 2.392 45 V HA -0.187 3.932 4.120 -0.000 0.000 0.249 45 V C 2.485 178.505 176.094 -0.123 0.000 1.059 45 V CA 1.795 63.991 62.300 -0.173 0.000 1.051 45 V CB -2.001 29.549 31.823 -0.454 0.000 0.658 45 V HN 0.417 nan 8.190 nan 0.000 0.455 46 A N 0.667 123.441 122.820 -0.077 0.000 1.917 46 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 46 A C 2.430 180.029 177.584 0.026 0.000 1.182 46 A CA 2.537 54.571 52.037 -0.005 0.000 0.633 46 A CB -0.699 18.304 19.000 0.006 0.000 0.819 46 A HN 0.648 nan 8.150 nan 0.000 0.448 47 K N -0.605 119.809 120.400 0.022 0.000 2.211 47 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 47 K C 1.081 177.731 176.600 0.083 0.000 1.050 47 K CA 1.294 57.606 56.287 0.041 0.000 0.945 47 K CB -0.033 32.486 32.500 0.033 0.000 0.732 47 K HN 0.282 nan 8.250 nan 0.000 0.451 48 V N 1.587 121.556 119.914 0.091 0.000 3.647 48 V HA -0.085 4.035 4.120 -0.000 0.000 0.279 48 V C 1.679 177.874 176.094 0.169 0.000 1.314 48 V CA 0.343 62.746 62.300 0.173 0.000 1.125 48 V CB -0.222 31.676 31.823 0.125 0.000 0.907 48 V HN 0.449 nan 8.190 nan 0.000 0.434 49 N N 1.829 120.602 118.700 0.122 0.000 2.202 49 N HA -0.289 4.451 4.740 -0.000 0.000 0.197 49 N C 1.187 176.711 175.510 0.023 0.000 0.995 49 N CA 2.281 55.427 53.050 0.160 0.000 0.894 49 N CB 0.019 38.581 38.487 0.125 0.000 1.010 49 N HN 0.539 nan 8.380 nan 0.000 0.453 50 D N -1.427 118.869 120.400 -0.173 0.000 2.346 50 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 50 D C 0.033 175.927 176.300 -0.677 0.000 1.001 50 D CA 0.338 54.033 54.000 -0.508 0.000 0.871 50 D CB 0.009 40.324 40.800 -0.808 0.000 0.943 50 D HN 0.331 nan 8.370 nan 0.000 0.518 51 F N 0.828 120.790 119.950 0.019 0.000 2.879 51 F HA 0.327 4.854 4.527 -0.000 0.000 0.354 51 F C 0.111 175.931 175.800 0.033 0.000 1.291 51 F CA -0.567 57.442 58.000 0.015 0.000 1.238 51 F CB 0.978 39.982 39.000 0.007 0.000 1.005 51 F HN -0.332 nan 8.300 nan 0.000 0.508 52 V N 0.035 120.032 119.914 0.138 0.000 3.258 52 V HA 0.885 5.005 4.120 -0.000 0.000 0.299 52 V C -1.697 174.443 176.094 0.076 0.000 1.376 52 V CA -0.873 61.509 62.300 0.137 0.000 1.063 52 V CB 2.215 34.156 31.823 0.197 0.000 1.103 52 V HN 0.094 nan 8.190 nan 0.000 0.451 53 A N 3.200 126.036 122.820 0.026 0.000 2.353 53 A HA 0.962 5.282 4.320 -0.000 0.000 0.299 53 A C -1.173 176.316 177.584 -0.158 0.000 1.089 53 A CA -0.293 51.628 52.037 -0.194 0.000 0.736 53 A CB 1.012 19.850 19.000 -0.270 0.000 1.195 53 A HN 1.817 nan 8.150 nan 0.000 0.447 54 F N 0.595 120.372 119.950 -0.288 0.000 2.664 54 F HA 0.977 5.504 4.527 0.000 0.000 0.317 54 F C 0.112 175.743 175.800 -0.281 0.000 1.108 54 F CA -0.553 57.296 58.000 -0.251 0.000 0.957 54 F CB 1.177 40.065 39.000 -0.186 0.000 1.365 54 F HN 1.403 nan 8.300 nan 0.000 0.475 55 G N 0.260 109.064 108.800 0.007 0.000 2.337 55 G HA2 0.319 4.279 3.960 -0.000 0.000 0.298 55 G HA3 0.319 4.279 3.960 -0.000 0.000 0.298 55 G C -2.361 172.589 174.900 0.083 0.000 1.335 55 G CA -0.902 44.128 45.100 -0.116 0.000 0.875 55 G HN 1.038 nan 8.290 nan 0.000 0.579 56 E N 1.192 121.528 120.200 0.225 0.000 2.146 56 E HA 0.521 4.871 4.350 -0.000 0.000 0.282 56 E C -2.123 174.540 176.600 0.105 0.000 0.989 56 E CA -1.950 54.594 56.400 0.239 0.000 0.799 56 E CB 1.836 31.678 29.700 0.236 0.000 1.088 56 E HN 0.277 nan 8.360 nan 0.000 0.397 57 P HA 0.050 nan 4.420 nan 0.000 0.279 57 P C -0.745 176.577 177.300 0.037 0.000 1.252 57 P CA -0.514 62.610 63.100 0.041 0.000 0.811 57 P CB 1.169 32.884 31.700 0.025 0.000 1.035 58 S N 0.332 116.052 115.700 0.034 0.000 2.548 58 S HA 0.051 4.521 4.470 -0.000 0.000 0.277 58 S C 1.439 176.061 174.600 0.037 0.000 1.315 58 S CA -0.314 57.907 58.200 0.037 0.000 1.050 58 S CB 0.993 64.214 63.200 0.034 0.000 0.918 58 S HN 0.518 nan 8.310 nan 0.000 0.497 59 Q N 1.684 121.513 119.800 0.049 0.000 2.156 59 Q HA -0.263 4.077 4.340 -0.000 0.000 0.211 59 Q C 1.711 177.742 176.000 0.052 0.000 0.995 59 Q CA 2.415 58.255 55.803 0.063 0.000 0.877 59 Q CB -0.324 28.477 28.738 0.104 0.000 0.920 59 Q HN 0.892 nan 8.270 nan 0.000 0.416 60 E N -0.800 119.427 120.200 0.045 0.000 2.013 60 E HA -0.210 4.140 4.350 -0.000 0.000 0.202 60 E C 2.070 178.685 176.600 0.025 0.000 1.018 60 E CA 1.957 58.378 56.400 0.035 0.000 0.834 60 E CB -0.347 29.371 29.700 0.030 0.000 0.770 60 E HN 0.474 nan 8.360 nan 0.000 0.459 61 T N 2.233 116.800 114.554 0.022 0.000 2.635 61 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 61 T C 1.888 176.593 174.700 0.009 0.000 1.040 61 T CA 1.406 63.515 62.100 0.014 0.000 1.156 61 T CB -0.518 68.359 68.868 0.015 0.000 0.863 61 T HN 0.064 nan 8.240 nan 0.000 0.430 62 L N 1.394 122.624 121.223 0.011 0.000 2.151 62 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 62 L C 2.138 179.008 176.870 0.000 0.000 1.084 62 L CA 1.807 56.648 54.840 0.002 0.000 0.764 62 L CB -0.727 41.334 42.059 0.003 0.000 0.891 62 L HN 0.342 nan 8.230 nan 0.000 0.435 63 E N -1.372 118.835 120.200 0.012 0.000 2.028 63 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 63 E C 1.926 178.527 176.600 0.002 0.000 0.984 63 E CA 1.641 58.049 56.400 0.013 0.000 0.800 63 E CB -0.241 29.476 29.700 0.028 0.000 0.758 63 E HN 0.556 nan 8.360 nan 0.000 0.448 64 T N 1.042 115.597 114.554 0.002 0.000 2.685 64 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 64 T C 2.050 176.740 174.700 -0.015 0.000 1.034 64 T CA 1.362 63.459 62.100 -0.005 0.000 1.149 64 T CB -0.398 68.468 68.868 -0.003 0.000 0.860 64 T HN -0.041 nan 8.240 nan 0.000 0.449 65 V N 1.208 121.112 119.914 -0.017 0.000 2.229 65 V HA -0.083 4.037 4.120 -0.000 0.000 0.243 65 V C 2.548 178.618 176.094 -0.041 0.000 1.042 65 V CA 1.419 63.703 62.300 -0.027 0.000 1.000 65 V CB -0.773 31.035 31.823 -0.024 0.000 0.637 65 V HN 0.386 nan 8.190 nan 0.000 0.446 66 L N 0.023 121.222 121.223 -0.041 0.000 2.064 66 L HA -0.315 4.025 4.340 -0.000 0.000 0.216 66 L C 2.665 179.497 176.870 -0.063 0.000 1.077 66 L CA 1.901 56.707 54.840 -0.057 0.000 0.766 66 L CB -0.785 41.248 42.059 -0.043 0.000 0.890 66 L HN 0.426 nan 8.230 nan 0.000 0.435 67 A N -1.036 121.760 122.820 -0.040 0.000 1.841 67 A HA -0.304 4.016 4.320 -0.000 0.000 0.216 67 A C 2.421 179.972 177.584 -0.055 0.000 1.199 67 A CA 2.715 54.730 52.037 -0.037 0.000 0.621 67 A CB -1.207 17.782 19.000 -0.017 0.000 0.835 67 A HN 0.404 nan 8.150 nan 0.000 0.445 68 T N -2.071 112.454 114.554 -0.049 0.000 2.867 68 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 68 T C 1.513 176.173 174.700 -0.067 0.000 1.057 68 T CA 1.457 63.525 62.100 -0.053 0.000 1.136 68 T CB -0.170 68.671 68.868 -0.045 0.000 0.874 68 T HN 0.358 nan 8.240 nan 0.000 0.466 69 R N 0.124 120.578 120.500 -0.077 0.000 2.531 69 R HA 0.499 4.839 4.340 -0.000 0.000 0.316 69 R C 0.370 176.592 176.300 -0.129 0.000 0.955 69 R CA -0.015 56.029 56.100 -0.093 0.000 1.120 69 R CB 0.022 30.277 30.300 -0.074 0.000 1.361 69 R HN 0.354 nan 8.270 nan 0.000 0.534 70 A N 1.328 124.060 122.820 -0.146 0.000 2.351 70 A HA 0.454 4.774 4.320 -0.000 0.000 0.257 70 A C -0.183 177.247 177.584 -0.256 0.000 1.087 70 A CA 0.044 51.968 52.037 -0.188 0.000 0.798 70 A CB 0.729 19.616 19.000 -0.188 0.000 1.033 70 A HN 0.146 nan 8.150 nan 0.000 0.488 71 E N 1.286 121.322 120.200 -0.274 0.000 2.416 71 E HA 0.416 4.766 4.350 -0.000 0.000 0.273 71 E C -2.541 173.844 176.600 -0.358 0.000 0.935 71 E CA -1.844 54.368 56.400 -0.314 0.000 0.784 71 E CB 1.972 31.545 29.700 -0.211 0.000 1.301 71 E HN 0.420 nan 8.360 nan 0.000 0.454 72 P HA -0.024 nan 4.420 nan 0.000 0.321 72 P C 0.313 177.558 177.300 -0.092 0.000 1.338 72 P CA -0.273 62.687 63.100 -0.234 0.000 0.764 72 P CB 0.439 32.095 31.700 -0.074 0.000 1.641 73 L N -1.615 119.605 121.223 -0.005 0.000 2.556 73 L HA 0.232 4.572 4.340 -0.000 0.000 0.226 73 L C 0.060 176.921 176.870 -0.016 0.000 1.089 73 L CA 1.254 56.090 54.840 -0.007 0.000 0.864 73 L CB -0.312 41.761 42.059 0.022 0.000 1.067 73 L HN 0.242 nan 8.230 nan 0.000 0.477 74 E N -1.252 118.942 120.200 -0.010 0.000 2.349 74 E HA 0.569 4.919 4.350 -0.000 0.000 0.290 74 E C -0.570 176.027 176.600 -0.006 0.000 0.901 74 E CA -0.072 56.321 56.400 -0.011 0.000 0.800 74 E CB 1.314 31.016 29.700 0.003 0.000 1.303 74 E HN 0.034 nan 8.360 nan 0.000 0.397 75 G N 2.032 110.818 108.800 -0.023 0.000 2.347 75 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.477 75 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.477 75 G C -0.604 174.269 174.900 -0.046 0.000 1.349 75 G CA -0.698 44.392 45.100 -0.017 0.000 1.000 75 G HN 0.481 nan 8.290 nan 0.000 0.605 76 D N 0.119 120.501 120.400 -0.030 0.000 2.366 76 D HA 0.278 4.918 4.640 -0.000 0.000 0.205 76 D C 1.807 178.070 176.300 -0.063 0.000 1.022 76 D CA 0.904 54.877 54.000 -0.045 0.000 0.868 76 D CB 0.422 41.210 40.800 -0.019 0.000 0.953 76 D HN 0.940 nan 8.370 nan 0.000 0.514 77 A N 1.876 124.674 122.820 -0.036 0.000 2.600 77 A HA -0.096 4.224 4.320 -0.000 0.000 0.244 77 A C -0.186 177.274 177.584 -0.208 0.000 1.016 77 A CA 0.371 52.391 52.037 -0.029 0.000 0.778 77 A CB 0.017 19.094 19.000 0.128 0.000 0.920 77 A HN -0.044 nan 8.150 nan 0.000 0.513 78 D N 1.461 121.783 120.400 -0.130 0.000 2.389 78 D HA 0.350 4.990 4.640 -0.000 0.000 0.247 78 D C -0.027 176.091 176.300 -0.303 0.000 1.128 78 D CA 0.010 53.906 54.000 -0.173 0.000 0.884 78 D CB 1.013 41.777 40.800 -0.060 0.000 1.194 78 D HN 0.197 nan 8.370 nan 0.000 0.441 79 V N 3.255 122.938 119.914 -0.386 0.000 2.322 79 V HA 0.204 4.324 4.120 -0.000 0.000 0.258 79 V C -0.143 175.910 176.094 -0.067 0.000 1.074 79 V CA -0.471 61.580 62.300 -0.415 0.000 0.909 79 V CB 0.003 31.524 31.823 -0.504 0.000 1.090 79 V HN 0.529 nan 8.190 nan 0.000 0.486 80 D N 1.635 122.103 120.400 0.112 0.000 2.423 80 D HA 0.318 4.958 4.640 -0.000 0.000 0.235 80 D C 0.643 177.059 176.300 0.194 0.000 1.011 80 D CA -0.862 53.210 54.000 0.120 0.000 0.963 80 D CB 1.008 41.868 40.800 0.100 0.000 1.349 80 D HN 0.134 nan 8.370 nan 0.000 0.508 81 D N 0.363 120.844 120.400 0.135 0.000 2.268 81 D HA -0.319 4.321 4.640 -0.000 0.000 0.189 81 D C 1.360 177.749 176.300 0.148 0.000 1.010 81 D CA 1.913 55.992 54.000 0.131 0.000 0.862 81 D CB 0.046 40.899 40.800 0.087 0.000 0.943 81 D HN 0.747 nan 8.370 nan 0.000 0.451 82 E N -0.292 119.986 120.200 0.130 0.000 2.021 82 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 82 E C 2.111 178.789 176.600 0.130 0.000 1.015 82 E CA 1.493 57.953 56.400 0.099 0.000 0.824 82 E CB -0.305 29.448 29.700 0.090 0.000 0.762 82 E HN 0.387 nan 8.360 nan 0.000 0.454 83 W N 0.706 122.045 121.300 0.066 0.000 2.301 83 W HA -0.332 4.328 4.660 0.000 0.000 0.325 83 W C 2.167 178.792 176.519 0.177 0.000 1.250 83 W CA 2.366 59.800 57.345 0.148 0.000 1.261 83 W CB -0.633 28.906 29.460 0.131 0.000 1.157 83 W HN -0.010 nan 8.180 nan 0.000 0.473 84 V N 1.317 121.593 119.914 0.603 0.000 2.231 84 V HA -0.416 3.704 4.120 -0.000 0.000 0.250 84 V C 2.410 178.626 176.094 0.204 0.000 1.058 84 V CA 2.753 65.332 62.300 0.466 0.000 1.022 84 V CB -2.108 29.897 31.823 0.303 0.000 0.640 84 V HN 0.428 nan 8.190 nan 0.000 0.445 85 A N -0.451 122.439 122.820 0.116 0.000 1.902 85 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 85 A C 2.124 179.648 177.584 -0.100 0.000 1.181 85 A CA 1.833 53.890 52.037 0.033 0.000 0.623 85 A CB -0.550 18.464 19.000 0.024 0.000 0.818 85 A HN 0.677 nan 8.150 nan 0.000 0.443 86 E N -1.348 118.704 120.200 -0.247 0.000 2.409 86 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 86 E C 1.083 177.215 176.600 -0.780 0.000 1.024 86 E CA 0.990 57.084 56.400 -0.509 0.000 0.861 86 E CB -0.089 29.222 29.700 -0.649 0.000 0.788 86 E HN 0.792 nan 8.360 nan 0.000 0.521 87 H N -1.180 117.687 119.070 -0.338 0.000 3.067 87 H HA 0.138 4.694 4.556 -0.000 0.000 0.241 87 H C 0.513 175.772 175.328 -0.115 0.000 0.961 87 H CA 0.333 56.177 56.048 -0.340 0.000 1.123 87 H CB 0.699 30.013 29.762 -0.747 0.000 1.448 87 H HN -0.046 nan 8.280 nan 0.000 0.457 88 T N 2.839 117.459 114.554 0.108 0.000 2.909 88 T HA 0.056 4.406 4.350 -0.000 0.000 0.289 88 T C 0.659 175.521 174.700 0.270 0.000 1.005 88 T CA -0.530 61.712 62.100 0.237 0.000 1.084 88 T CB 1.411 70.457 68.868 0.298 0.000 0.975 88 T HN 0.097 nan 8.240 nan 0.000 0.509 89 D N 0.799 121.415 120.400 0.360 0.000 2.389 89 D HA 0.018 4.658 4.640 -0.000 0.000 0.250 89 D C -0.014 176.213 176.300 -0.122 0.000 1.136 89 D CA 0.852 54.925 54.000 0.122 0.000 0.945 89 D CB -0.241 40.599 40.800 0.067 0.000 0.890 89 D HN 0.482 nan 8.370 nan 0.000 0.525 90 Y N -0.017 120.311 120.300 0.047 0.000 2.732 90 Y HA 0.279 4.829 4.550 -0.000 0.000 0.327 90 Y C 1.397 177.318 175.900 0.036 0.000 1.162 90 Y CA -1.297 56.835 58.100 0.052 0.000 1.238 90 Y CB 0.832 39.340 38.460 0.081 0.000 1.443 90 Y HN -0.294 nan 8.280 nan 0.000 0.584 91 D N -0.879 119.623 120.400 0.170 0.000 2.479 91 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 91 D C -0.648 175.719 176.300 0.112 0.000 1.104 91 D CA 0.620 54.677 54.000 0.094 0.000 0.849 91 D CB 0.948 41.773 40.800 0.041 0.000 1.072 91 D HN 0.657 nan 8.370 nan 0.000 0.502 92 D N -0.778 119.716 120.400 0.157 0.000 2.764 92 D HA 0.057 4.697 4.640 -0.000 0.000 0.293 92 D C 0.958 177.342 176.300 0.141 0.000 1.287 92 D CA -0.634 53.446 54.000 0.132 0.000 0.768 92 D CB 0.703 41.557 40.800 0.091 0.000 1.288 92 D HN -0.212 nan 8.370 nan 0.000 0.426 93 I N 0.473 121.108 120.570 0.108 0.000 2.068 93 I HA -0.333 3.837 4.170 -0.000 0.000 0.238 93 I C 2.424 178.595 176.117 0.090 0.000 1.046 93 I CA 2.023 63.373 61.300 0.083 0.000 1.306 93 I CB -0.488 37.546 38.000 0.057 0.000 1.023 93 I HN 0.373 nan 8.210 nan 0.000 0.399 94 S N 0.626 116.381 115.700 0.092 0.000 2.389 94 S HA -0.233 4.237 4.470 -0.000 0.000 0.231 94 S C 2.026 176.727 174.600 0.169 0.000 1.052 94 S CA 1.550 59.815 58.200 0.109 0.000 1.053 94 S CB -0.955 62.295 63.200 0.083 0.000 0.886 94 S HN 0.715 nan 8.310 nan 0.000 0.456 95 G N 1.487 110.399 108.800 0.187 0.000 2.459 95 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 95 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 95 G C 1.362 176.514 174.900 0.421 0.000 1.183 95 G CA 1.092 46.378 45.100 0.309 0.000 0.776 95 G HN 0.412 nan 8.290 nan 0.000 0.552 96 L N 1.525 122.852 121.223 0.175 0.000 1.961 96 L HA 0.097 4.437 4.340 -0.000 0.000 0.210 96 L C 3.199 180.025 176.870 -0.072 0.000 1.072 96 L CA 2.398 57.102 54.840 -0.226 0.000 0.749 96 L CB -1.100 40.837 42.059 -0.203 0.000 0.889 96 L HN 0.281 nan 8.230 nan 0.000 0.432 97 A N -0.831 121.998 122.820 0.016 0.000 1.940 97 A HA -0.368 3.952 4.320 -0.000 0.000 0.221 97 A C 2.341 179.964 177.584 0.065 0.000 1.190 97 A CA 2.476 54.530 52.037 0.029 0.000 0.647 97 A CB -1.487 17.548 19.000 0.058 0.000 0.821 97 A HN 0.616 nan 8.150 nan 0.000 0.457 98 F N 0.736 120.709 119.950 0.038 0.000 2.134 98 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 98 F C 2.509 178.347 175.800 0.065 0.000 1.097 98 F CA 1.319 59.353 58.000 0.058 0.000 1.264 98 F CB -0.489 38.562 39.000 0.085 0.000 1.001 98 F HN 0.263 nan 8.300 nan 0.000 0.479 99 A N 0.826 123.704 122.820 0.095 0.000 1.877 99 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 99 A C 2.310 179.820 177.584 -0.123 0.000 1.186 99 A CA 1.763 53.819 52.037 0.031 0.000 0.620 99 A CB -1.219 17.943 19.000 0.270 0.000 0.822 99 A HN 0.489 nan 8.150 nan 0.000 0.443 100 L N -0.669 120.478 121.223 -0.125 0.000 1.990 100 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 100 L C 2.682 179.462 176.870 -0.150 0.000 1.072 100 L CA 1.555 56.321 54.840 -0.124 0.000 0.755 100 L CB -0.715 41.278 42.059 -0.110 0.000 0.889 100 L HN 0.389 nan 8.230 nan 0.000 0.432 101 L N -0.327 120.785 121.223 -0.184 0.000 2.017 101 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 101 L C 2.776 179.484 176.870 -0.269 0.000 1.073 101 L CA 1.716 56.435 54.840 -0.201 0.000 0.745 101 L CB -0.606 41.339 42.059 -0.190 0.000 0.894 101 L HN 0.403 nan 8.230 nan 0.000 0.432 102 S N -1.066 114.364 115.700 -0.449 0.000 2.547 102 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 102 S C 0.603 175.083 174.600 -0.200 0.000 0.980 102 S CA 0.377 58.331 58.200 -0.411 0.000 0.941 102 S CB -0.359 62.436 63.200 -0.676 0.000 0.763 102 S HN 0.489 nan 8.310 nan 0.000 0.532 103 E N -0.226 119.876 120.200 -0.163 0.000 2.257 103 E HA -0.201 4.149 4.350 -0.000 0.000 0.217 103 E C 0.321 176.898 176.600 -0.039 0.000 1.248 103 E CA 0.602 56.948 56.400 -0.091 0.000 0.691 103 E CB -1.167 28.484 29.700 -0.081 0.000 1.185 103 E HN 0.597 nan 8.360 nan 0.000 0.377 104 E N -0.478 119.714 120.200 -0.014 0.000 2.330 104 E HA 0.143 4.493 4.350 -0.000 0.000 0.200 104 E C 0.518 177.161 176.600 0.072 0.000 0.922 104 E CA 1.242 57.672 56.400 0.050 0.000 0.935 104 E CB 0.902 30.669 29.700 0.112 0.000 0.917 104 E HN 0.203 nan 8.360 nan 0.000 0.491 105 T N -1.522 113.062 114.554 0.050 0.000 2.716 105 T HA 0.613 4.963 4.350 -0.000 0.000 0.286 105 T C -1.408 173.284 174.700 -0.013 0.000 1.052 105 T CA -0.206 61.919 62.100 0.042 0.000 1.024 105 T CB 1.257 70.167 68.868 0.070 0.000 1.349 105 T HN 0.111 nan 8.240 nan 0.000 0.525 106 T N 0.632 115.180 114.554 -0.009 0.000 2.912 106 T HA 0.478 4.828 4.350 -0.000 0.000 0.299 106 T C 1.532 176.218 174.700 -0.024 0.000 1.052 106 T CA -0.868 61.218 62.100 -0.023 0.000 0.996 106 T CB 1.040 69.909 68.868 0.002 0.000 1.070 106 T HN 0.487 nan 8.240 nan 0.000 0.465 107 L N 0.406 121.605 121.223 -0.040 0.000 2.151 107 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 107 L C 2.966 179.834 176.870 -0.002 0.000 1.084 107 L CA 1.841 56.660 54.840 -0.034 0.000 0.764 107 L CB -0.577 41.451 42.059 -0.051 0.000 0.891 107 L HN 0.762 nan 8.230 nan 0.000 0.435 108 R N 0.595 121.098 120.500 0.006 0.000 2.057 108 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 108 R C 2.109 178.432 176.300 0.039 0.000 1.136 108 R CA 1.327 57.441 56.100 0.023 0.000 0.952 108 R CB -0.159 30.157 30.300 0.026 0.000 0.848 108 R HN 0.311 nan 8.270 nan 0.000 0.430 109 E N -0.281 119.942 120.200 0.039 0.000 2.333 109 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 109 E C 1.750 178.392 176.600 0.070 0.000 1.010 109 E CA 0.993 57.424 56.400 0.053 0.000 0.841 109 E CB 0.196 29.929 29.700 0.055 0.000 0.757 109 E HN 0.411 nan 8.360 nan 0.000 0.508 110 Q N -1.592 118.252 119.800 0.073 0.000 2.373 110 Q HA 0.092 4.432 4.340 -0.000 0.000 0.210 110 Q C 1.344 177.432 176.000 0.147 0.000 0.913 110 Q CA 1.010 56.881 55.803 0.113 0.000 0.911 110 Q CB 1.471 30.274 28.738 0.109 0.000 1.040 110 Q HN 0.341 nan 8.270 nan 0.000 0.521 111 G N 0.489 109.364 108.800 0.124 0.000 2.147 111 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.128 111 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.128 111 G C -0.359 174.629 174.900 0.146 0.000 1.026 111 G CA -0.363 44.821 45.100 0.140 0.000 0.693 111 G HN 0.124 nan 8.290 nan 0.000 0.499 112 L N 0.942 122.206 121.223 0.068 0.000 2.334 112 L HA 0.719 5.059 4.340 -0.000 0.000 0.273 112 L C 0.929 177.772 176.870 -0.046 0.000 1.013 112 L CA -0.952 53.866 54.840 -0.037 0.000 0.816 112 L CB 1.921 43.940 42.059 -0.066 0.000 1.278 112 L HN 0.193 nan 8.230 nan 0.000 0.431 113 S N 2.104 117.754 115.700 -0.083 0.000 2.510 113 S HA 0.169 4.639 4.470 -0.000 0.000 0.279 113 S C -1.574 172.987 174.600 -0.065 0.000 1.284 113 S CA -1.085 57.073 58.200 -0.069 0.000 1.059 113 S CB 0.849 63.991 63.200 -0.096 0.000 0.901 113 S HN 0.375 nan 8.310 nan 0.000 0.491 114 P HA -0.056 nan 4.420 nan 0.000 0.221 114 P C -0.010 177.267 177.300 -0.039 0.000 1.141 114 P CA 1.133 64.219 63.100 -0.023 0.000 0.794 114 P CB 0.004 31.712 31.700 0.013 0.000 0.764 115 T N 0.069 114.585 114.554 -0.063 0.000 2.859 115 T HA 0.462 4.812 4.350 -0.000 0.000 0.281 115 T C -0.056 174.542 174.700 -0.170 0.000 1.005 115 T CA -0.487 61.549 62.100 -0.106 0.000 1.025 115 T CB 0.894 69.683 68.868 -0.132 0.000 0.977 115 T HN -0.187 nan 8.240 nan 0.000 0.458 116 L N 3.640 124.764 121.223 -0.165 0.000 2.335 116 L HA 0.410 4.750 4.340 -0.000 0.000 0.268 116 L C 0.551 177.295 176.870 -0.209 0.000 1.037 116 L CA -0.666 54.077 54.840 -0.161 0.000 0.895 116 L CB 0.576 42.575 42.059 -0.099 0.000 1.266 116 L HN 0.450 nan 8.230 nan 0.000 0.439 117 R N 3.902 124.213 120.500 -0.316 0.000 2.606 117 R HA 0.211 4.551 4.340 -0.000 0.000 0.276 117 R C -0.067 176.176 176.300 -0.094 0.000 1.416 117 R CA -0.087 55.801 56.100 -0.354 0.000 1.064 117 R CB -0.311 29.756 30.300 -0.389 0.000 1.117 117 R HN 0.535 nan 8.270 nan 0.000 0.543 118 L N 0.950 122.163 121.223 -0.017 0.000 2.456 118 L HA 0.158 4.498 4.340 -0.000 0.000 0.246 118 L C 0.772 177.709 176.870 0.110 0.000 1.238 118 L CA -0.250 54.618 54.840 0.046 0.000 0.826 118 L CB 0.016 42.106 42.059 0.052 0.000 1.150 118 L HN 0.531 nan 8.230 nan 0.000 0.514 119 H N -0.575 118.499 119.070 0.008 0.000 2.621 119 H HA 0.372 4.928 4.556 -0.000 0.000 0.360 119 H C -2.501 172.831 175.328 0.007 0.000 1.163 119 H CA -2.042 54.012 56.048 0.010 0.000 1.194 119 H CB 2.076 31.837 29.762 -0.002 0.000 1.649 119 H HN 0.222 nan 8.280 nan 0.000 0.532 120 P HA -0.050 nan 4.420 nan 0.000 0.263 120 P C -2.558 174.808 177.300 0.110 0.000 1.168 120 P CA -0.525 62.510 63.100 -0.107 0.000 0.759 120 P CB 0.032 31.569 31.700 -0.270 0.000 0.782 121 P HA -0.020 nan 4.420 nan 0.000 0.262 121 P C -0.416 176.912 177.300 0.048 0.000 1.199 121 P CA 0.449 63.579 63.100 0.051 0.000 0.763 121 P CB 0.505 32.216 31.700 0.019 0.000 0.790 122 R N 2.824 123.368 120.500 0.073 0.000 2.421 122 R HA 0.319 4.659 4.340 -0.000 0.000 0.305 122 R C 1.497 177.814 176.300 0.028 0.000 1.039 122 R CA 0.690 56.821 56.100 0.052 0.000 1.003 122 R CB -0.429 29.885 30.300 0.024 0.000 0.959 122 R HN 0.830 nan 8.270 nan 0.000 0.427 123 G N 1.555 110.367 108.800 0.020 0.000 2.175 123 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 123 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 123 G C 0.509 175.415 174.900 0.011 0.000 0.982 123 G CA -0.176 44.933 45.100 0.015 0.000 0.641 123 G HN 1.203 nan 8.290 nan 0.000 0.527 124 G N -0.590 108.201 108.800 -0.014 0.000 2.819 124 G HA2 0.233 4.193 3.960 -0.000 0.000 0.682 124 G HA3 0.233 4.193 3.960 -0.000 0.000 0.682 124 G C -0.070 174.847 174.900 0.029 0.000 1.481 124 G CA 0.485 45.551 45.100 -0.057 0.000 0.904 124 G HN 2.117 nan 8.290 nan 0.000 0.563 125 H N -1.048 118.042 119.070 0.033 0.000 2.580 125 H HA 0.632 5.188 4.556 -0.000 0.000 0.324 125 H C -0.092 175.256 175.328 0.033 0.000 1.436 125 H CA -0.373 55.697 56.048 0.037 0.000 1.464 125 H CB 1.431 31.219 29.762 0.043 0.000 1.752 125 H HN 0.328 nan 8.280 nan 0.000 0.726 126 D N 0.079 120.576 120.400 0.161 0.000 2.344 126 D HA 0.178 4.818 4.640 -0.000 0.000 0.242 126 D C 0.685 176.976 176.300 -0.015 0.000 1.159 126 D CA 1.001 55.034 54.000 0.055 0.000 0.859 126 D CB -0.239 40.567 40.800 0.010 0.000 0.925 126 D HN 0.828 nan 8.370 nan 0.000 0.510 127 G N 0.276 109.011 108.800 -0.108 0.000 2.719 127 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 127 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 127 G C 0.290 175.023 174.900 -0.279 0.000 1.201 127 G CA -0.377 44.634 45.100 -0.148 0.000 0.768 127 G HN 0.282 nan 8.290 nan 0.000 0.629 128 V N -1.954 117.835 119.914 -0.208 0.000 3.099 128 V HA 0.530 4.650 4.120 -0.000 0.000 0.356 128 V C 1.117 177.122 176.094 -0.148 0.000 1.364 128 V CA 0.687 62.885 62.300 -0.170 0.000 1.229 128 V CB 0.060 31.827 31.823 -0.093 0.000 1.227 128 V HN 0.655 nan 8.190 nan 0.000 0.493 129 K N -0.062 120.227 120.400 -0.184 0.000 2.413 129 K HA 0.392 4.712 4.320 -0.000 0.000 0.204 129 K C -0.422 175.751 176.600 -0.712 0.000 1.041 129 K CA -0.200 55.865 56.287 -0.369 0.000 1.082 129 K CB 0.499 32.787 32.500 -0.352 0.000 0.871 129 K HN 0.584 nan 8.250 nan 0.000 0.535 130 H N -0.391 118.624 119.070 -0.092 0.000 3.046 130 H HA 0.203 4.759 4.556 -0.000 0.000 0.361 130 H C -2.726 172.535 175.328 -0.111 0.000 1.235 130 H CA -1.749 54.244 56.048 -0.092 0.000 1.146 130 H CB 2.020 31.736 29.762 -0.077 0.000 1.859 130 H HN -0.143 nan 8.280 nan 0.000 0.548 131 P HA 0.021 nan 4.420 nan 0.000 0.302 131 P C 0.855 178.097 177.300 -0.096 0.000 1.301 131 P CA -0.274 62.788 63.100 -0.062 0.000 0.745 131 P CB 1.202 32.863 31.700 -0.066 0.000 1.331 132 V N -0.502 119.303 119.914 -0.182 0.000 2.488 132 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 132 V C 2.529 178.514 176.094 -0.182 0.000 1.046 132 V CA 1.666 63.806 62.300 -0.266 0.000 1.053 132 V CB -1.402 30.129 31.823 -0.487 0.000 0.679 132 V HN 0.460 nan 8.190 nan 0.000 0.458 133 K N 0.539 120.853 120.400 -0.144 0.000 2.097 133 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 133 K C 1.871 178.415 176.600 -0.093 0.000 1.049 133 K CA 1.549 57.772 56.287 -0.107 0.000 0.933 133 K CB -0.162 32.288 32.500 -0.083 0.000 0.717 133 K HN 0.561 nan 8.250 nan 0.000 0.442 134 E N -0.426 119.723 120.200 -0.085 0.000 2.502 134 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 134 E C 0.632 177.149 176.600 -0.139 0.000 1.062 134 E CA 0.320 56.654 56.400 -0.110 0.000 0.867 134 E CB 0.405 30.045 29.700 -0.099 0.000 0.888 134 E HN 0.525 nan 8.360 nan 0.000 0.510 135 G N 0.931 109.667 108.800 -0.108 0.000 2.144 135 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 135 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 135 G C 0.454 175.313 174.900 -0.067 0.000 0.988 135 G CA -0.240 44.801 45.100 -0.097 0.000 0.659 135 G HN 0.481 nan 8.290 nan 0.000 0.522 136 G N -1.171 107.601 108.800 -0.048 0.000 2.641 136 G HA2 0.533 4.493 3.960 -0.000 0.000 0.239 136 G HA3 0.533 4.493 3.960 -0.000 0.000 0.239 136 G C 0.461 175.313 174.900 -0.080 0.000 1.402 136 G CA 0.698 45.785 45.100 -0.022 0.000 1.046 136 G HN 0.473 nan 8.290 nan 0.000 0.565 137 Q N -1.575 118.172 119.800 -0.088 0.000 2.140 137 Q HA 0.344 4.684 4.340 -0.000 0.000 0.227 137 Q C 0.048 176.088 176.000 0.066 0.000 0.798 137 Q CA -0.070 55.716 55.803 -0.028 0.000 0.987 137 Q CB 0.163 28.829 28.738 -0.120 0.000 1.161 137 Q HN 0.408 nan 8.270 nan 0.000 0.480 138 L N -0.141 121.068 121.223 -0.024 0.000 2.357 138 L HA 0.814 5.154 4.340 -0.000 0.000 0.273 138 L C 0.819 177.661 176.870 -0.046 0.000 1.080 138 L CA -0.137 54.685 54.840 -0.030 0.000 0.803 138 L CB 1.191 43.189 42.059 -0.101 0.000 1.174 138 L HN 0.239 nan 8.230 nan 0.000 0.443 139 G N 1.496 110.247 108.800 -0.082 0.000 2.582 139 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.222 139 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.222 139 G C -0.742 173.711 174.900 -0.746 0.000 1.311 139 G CA -0.542 44.408 45.100 -0.249 0.000 0.915 139 G HN 0.747 nan 8.290 nan 0.000 0.528 140 K N 0.137 119.908 120.400 -1.048 0.000 2.319 140 K HA 0.464 4.784 4.320 -0.000 0.000 0.265 140 K C 0.306 176.691 176.600 -0.357 0.000 1.000 140 K CA 0.031 55.584 56.287 -1.225 0.000 0.943 140 K CB 0.113 32.316 32.500 -0.494 0.000 0.950 140 K HN 0.628 nan 8.250 nan 0.000 0.485 141 H N 0.471 119.253 119.070 -0.481 0.000 2.907 141 H HA 0.117 4.673 4.556 -0.000 0.000 0.361 141 H C -1.101 174.144 175.328 -0.139 0.000 1.194 141 H CA -1.096 54.801 56.048 -0.251 0.000 1.152 141 H CB 1.755 31.395 29.762 -0.204 0.000 1.867 141 H HN 0.621 nan 8.280 nan 0.000 0.561 142 D N 0.314 120.727 120.400 0.022 0.000 2.351 142 D HA 0.031 4.671 4.640 -0.000 0.000 0.251 142 D C 0.757 177.083 176.300 0.043 0.000 1.137 142 D CA 0.188 54.195 54.000 0.012 0.000 0.879 142 D CB 1.416 42.207 40.800 -0.016 0.000 1.181 142 D HN 0.440 nan 8.370 nan 0.000 0.448 143 T N 2.503 117.083 114.554 0.043 0.000 2.802 143 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 143 T C 1.496 176.221 174.700 0.041 0.000 1.062 143 T CA 1.334 63.464 62.100 0.049 0.000 1.133 143 T CB 0.077 68.974 68.868 0.049 0.000 0.852 143 T HN 0.533 nan 8.240 nan 0.000 0.485 144 E N 0.132 120.352 120.200 0.033 0.000 2.060 144 E HA -0.035 4.315 4.350 -0.000 0.000 0.189 144 E C 2.551 179.174 176.600 0.039 0.000 0.974 144 E CA 0.794 57.211 56.400 0.029 0.000 0.808 144 E CB -0.341 29.370 29.700 0.018 0.000 0.768 144 E HN 0.499 nan 8.360 nan 0.000 0.453 145 G N 2.340 111.167 108.800 0.046 0.000 2.480 145 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 145 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 145 G C 1.608 176.591 174.900 0.138 0.000 1.200 145 G CA 0.698 45.850 45.100 0.086 0.000 0.782 145 G HN 0.225 nan 8.290 nan 0.000 0.554 146 I N 1.770 122.413 120.570 0.122 0.000 2.143 146 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 146 I C 2.324 178.451 176.117 0.017 0.000 1.068 146 I CA 1.787 63.099 61.300 0.020 0.000 1.326 146 I CB -0.734 37.263 38.000 -0.004 0.000 1.028 146 I HN 0.165 nan 8.210 nan 0.000 0.412 147 D N 0.747 121.166 120.400 0.031 0.000 2.084 147 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 147 D C 1.763 178.079 176.300 0.028 0.000 0.990 147 D CA 1.276 55.291 54.000 0.025 0.000 0.826 147 D CB -0.525 40.290 40.800 0.026 0.000 0.971 147 D HN 0.327 nan 8.370 nan 0.000 0.453 148 D N 0.225 120.648 120.400 0.038 0.000 2.218 148 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 148 D C 2.108 178.435 176.300 0.044 0.000 1.007 148 D CA 0.659 54.683 54.000 0.039 0.000 0.879 148 D CB -0.255 40.572 40.800 0.046 0.000 0.918 148 D HN 0.177 nan 8.370 nan 0.000 0.449 149 L N 0.422 121.676 121.223 0.050 0.000 2.013 149 L HA -0.021 4.319 4.340 -0.000 0.000 0.204 149 L C 2.423 179.312 176.870 0.031 0.000 1.081 149 L CA 1.109 55.979 54.840 0.049 0.000 0.751 149 L CB -0.775 41.305 42.059 0.036 0.000 0.901 149 L HN -0.047 nan 8.230 nan 0.000 0.440 150 L N -0.304 120.927 121.223 0.013 0.000 2.064 150 L HA -0.297 4.043 4.340 -0.000 0.000 0.216 150 L C 2.543 179.420 176.870 0.012 0.000 1.077 150 L CA 1.673 56.519 54.840 0.009 0.000 0.766 150 L CB -0.703 41.356 42.059 -0.000 0.000 0.890 150 L HN 0.398 nan 8.230 nan 0.000 0.435 151 E N 0.257 120.464 120.200 0.013 0.000 2.023 151 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 151 E C 2.162 178.766 176.600 0.008 0.000 1.003 151 E CA 1.505 57.910 56.400 0.008 0.000 0.809 151 E CB -0.261 29.445 29.700 0.012 0.000 0.755 151 E HN 0.412 nan 8.360 nan 0.000 0.449 152 A N 0.032 122.863 122.820 0.019 0.000 2.234 152 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 152 A C 1.300 178.905 177.584 0.035 0.000 1.167 152 A CA 1.149 53.200 52.037 0.023 0.000 0.698 152 A CB -0.337 18.685 19.000 0.037 0.000 0.779 152 A HN 0.262 nan 8.150 nan 0.000 0.475 153 M N 0.048 119.670 119.600 0.037 0.000 2.869 153 M HA 0.213 4.693 4.480 -0.000 0.000 0.353 153 M C 0.054 176.375 176.300 0.036 0.000 1.224 153 M CA -0.269 55.072 55.300 0.067 0.000 0.917 153 M CB 0.112 32.755 32.600 0.072 0.000 1.322 153 M HN 0.232 nan 8.290 nan 0.000 0.516 154 R N 0.000 120.491 120.500 -0.015 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 154 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535