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 1qzu_1_A DATA FIRST_RESID 14 DATA SEQUENCE MERKFHVLVG VTGSVAALKL PLLVSKLLXX XGLEVAVVTT ERAKHFYSPQ DATA SEQUENCE DIPVTLYSDA DEWEMWKSRS DPVLHIDLRR WADLLLVAPL DANTLGKVAS DATA SEQUENCE GIcDNLLTcV MRAWDRSKPL LFCPAMNTAM WEHPITAQQV DQLKAFGYVE DATA SEQUENCE IPXXXXXXXX XXXXXXXXXX VGTIVDKVKE V 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.251 176.300 -0.082 0.000 1.140 14 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 14 M CB 0.000 32.576 32.600 -0.039 0.000 1.302 15 E N -0.262 119.881 120.200 -0.095 0.000 2.210 15 E HA 0.945 5.295 4.350 0.000 0.000 0.266 15 E C 0.050 176.578 176.600 -0.121 0.000 0.883 15 E CA 0.411 56.727 56.400 -0.141 0.000 0.761 15 E CB 1.438 31.048 29.700 -0.149 0.000 1.156 15 E HN 1.944 nan 8.360 nan 0.000 0.412 16 R N 1.029 121.440 120.500 -0.148 0.000 1.889 16 R HA 0.819 5.159 4.340 0.000 0.000 0.134 16 R C 1.638 177.863 176.300 -0.126 0.000 2.065 16 R CA 1.001 57.037 56.100 -0.107 0.000 1.705 16 R CB -1.183 29.071 30.300 -0.076 0.000 1.387 16 R HN 1.237 nan 8.270 nan 0.000 0.484 17 K N 0.800 121.117 120.400 -0.139 0.000 2.339 17 K HA 0.621 4.941 4.320 0.000 0.000 0.286 17 K C 0.295 176.744 176.600 -0.252 0.000 1.050 17 K CA -0.112 56.103 56.287 -0.121 0.000 0.956 17 K CB -1.332 31.147 32.500 -0.036 0.000 0.990 17 K HN 1.290 nan 8.250 nan 0.000 0.475 18 F N 2.423 122.268 119.950 -0.175 0.000 2.529 18 F HA 0.400 4.927 4.527 0.000 0.000 0.365 18 F C 0.341 176.027 175.800 -0.191 0.000 1.102 18 F CA -0.341 57.530 58.000 -0.214 0.000 1.271 18 F CB -0.118 38.820 39.000 -0.104 0.000 1.120 18 F HN 0.773 nan 8.300 nan 0.000 0.579 19 H N 3.465 122.329 119.070 -0.343 0.000 2.685 19 H HA 0.470 5.026 4.556 0.000 0.000 0.286 19 H C -0.127 174.955 175.328 -0.411 0.000 1.102 19 H CA -0.301 55.347 56.048 -0.666 0.000 1.254 19 H CB 0.979 29.800 29.762 -1.569 0.000 1.397 19 H HN 0.710 nan 8.280 nan 0.000 0.473 20 V N 5.426 125.350 119.914 0.015 0.000 2.547 20 V HA 0.394 4.514 4.120 0.000 0.000 0.299 20 V C -0.974 175.295 176.094 0.291 0.000 1.040 20 V CA -0.798 61.574 62.300 0.119 0.000 0.913 20 V CB 1.787 33.668 31.823 0.097 0.000 0.992 20 V HN 0.448 nan 8.190 nan 0.000 0.449 21 L N 7.077 128.459 121.223 0.264 0.000 2.319 21 L HA 0.618 4.959 4.340 0.000 0.000 0.281 21 L C -0.582 176.350 176.870 0.103 0.000 1.005 21 L CA -0.050 54.952 54.840 0.269 0.000 0.828 21 L CB 1.646 43.883 42.059 0.297 0.000 1.227 21 L HN 0.539 nan 8.230 nan 0.000 0.415 22 V N 4.889 124.856 119.914 0.088 0.000 2.383 22 V HA 0.665 4.785 4.120 0.000 0.000 0.275 22 V C 0.809 176.910 176.094 0.012 0.000 1.036 22 V CA -0.313 62.005 62.300 0.030 0.000 0.889 22 V CB 1.127 32.962 31.823 0.019 0.000 0.985 22 V HN 0.896 nan 8.190 nan 0.000 0.459 23 G N 3.927 112.718 108.800 -0.015 0.000 2.348 23 G HA2 0.601 4.561 3.960 0.000 0.000 0.312 23 G HA3 0.601 4.561 3.960 0.000 0.000 0.312 23 G C -0.979 173.924 174.900 0.004 0.000 1.126 23 G CA -0.339 44.752 45.100 -0.015 0.000 0.865 23 G HN 0.568 nan 8.290 nan 0.000 0.474 24 V N 1.433 121.369 119.914 0.036 0.000 2.656 24 V HA 0.728 4.848 4.120 0.000 0.000 0.307 24 V C 0.453 176.611 176.094 0.107 0.000 1.051 24 V CA -0.586 61.754 62.300 0.067 0.000 0.893 24 V CB 1.605 33.476 31.823 0.079 0.000 0.999 24 V HN 1.129 nan 8.190 nan 0.000 0.426 25 T N 0.079 114.695 114.554 0.103 0.000 2.807 25 T HA 0.569 4.919 4.350 0.000 0.000 0.277 25 T C 0.860 175.661 174.700 0.167 0.000 1.006 25 T CA -0.061 62.105 62.100 0.109 0.000 1.006 25 T CB 1.674 70.577 68.868 0.059 0.000 1.274 25 T HN 0.909 nan 8.240 nan 0.000 0.569 26 G N 0.647 109.548 108.800 0.169 0.000 3.397 26 G HA2 0.365 4.325 3.960 0.000 0.000 0.248 26 G HA3 0.365 4.325 3.960 0.000 0.000 0.248 26 G C 0.190 175.208 174.900 0.196 0.000 1.284 26 G CA -0.235 45.034 45.100 0.282 0.000 1.570 26 G HN 0.764 nan 8.290 nan 0.000 0.587 27 S N -0.789 114.884 115.700 -0.044 0.000 2.509 27 S HA 0.291 4.762 4.470 0.000 0.000 0.297 27 S C 1.553 175.617 174.600 -0.893 0.000 1.118 27 S CA -0.735 57.287 58.200 -0.297 0.000 1.074 27 S CB 1.652 64.768 63.200 -0.141 0.000 1.038 27 S HN 0.068 nan 8.310 nan 0.000 0.498 28 V N 4.582 123.880 119.914 -1.026 0.000 2.660 28 V HA -0.211 3.909 4.120 0.000 0.000 0.257 28 V C 2.694 178.460 176.094 -0.548 0.000 1.088 28 V CA 2.207 63.825 62.300 -1.136 0.000 1.106 28 V CB -1.758 29.808 31.823 -0.428 0.000 0.686 28 V HN 0.916 nan 8.190 nan 0.000 0.481 29 A N 0.483 123.097 122.820 -0.344 0.000 1.940 29 A HA -0.143 4.177 4.320 0.000 0.000 0.219 29 A C 2.427 179.952 177.584 -0.098 0.000 1.176 29 A CA 1.940 53.879 52.037 -0.164 0.000 0.631 29 A CB -0.715 18.218 19.000 -0.111 0.000 0.814 29 A HN 0.670 nan 8.150 nan 0.000 0.446 30 A N -0.895 121.871 122.820 -0.090 0.000 2.131 30 A HA -0.021 4.300 4.320 0.000 0.000 0.220 30 A C 1.919 179.596 177.584 0.156 0.000 1.158 30 A CA 1.508 53.592 52.037 0.078 0.000 0.665 30 A CB -0.512 18.648 19.000 0.267 0.000 0.795 30 A HN 0.460 nan 8.150 nan 0.000 0.460 31 L N -0.196 121.093 121.223 0.111 0.000 2.043 31 L HA -0.183 4.157 4.340 0.000 0.000 0.212 31 L C 2.218 179.147 176.870 0.098 0.000 1.075 31 L CA 2.121 57.062 54.840 0.168 0.000 0.752 31 L CB -0.421 41.703 42.059 0.108 0.000 0.891 31 L HN 0.373 nan 8.230 nan 0.000 0.432 32 K N -1.299 119.123 120.400 0.036 0.000 2.366 32 K HA -0.085 4.235 4.320 0.000 0.000 0.198 32 K C 1.849 178.445 176.600 -0.007 0.000 1.044 32 K CA 0.552 56.846 56.287 0.012 0.000 0.973 32 K CB -0.214 32.281 32.500 -0.009 0.000 0.767 32 K HN 0.160 nan 8.250 nan 0.000 0.475 33 L N 2.272 123.481 121.223 -0.023 0.000 2.113 33 L HA -0.237 4.103 4.340 0.000 0.000 0.221 33 L C -1.300 175.511 176.870 -0.098 0.000 1.084 33 L CA 2.181 56.967 54.840 -0.090 0.000 0.787 33 L CB -1.169 40.763 42.059 -0.211 0.000 0.893 33 L HN 0.055 nan 8.230 nan 0.000 0.440 34 P HA -0.186 nan 4.420 nan 0.000 0.214 34 P C 2.214 179.496 177.300 -0.030 0.000 1.163 34 P CA 2.881 65.952 63.100 -0.049 0.000 0.889 34 P CB -0.370 31.328 31.700 -0.004 0.000 0.790 35 L N -0.452 120.761 121.223 -0.017 0.000 1.997 35 L HA -0.223 4.117 4.340 0.000 0.000 0.216 35 L C 2.541 179.403 176.870 -0.015 0.000 1.074 35 L CA 2.816 57.649 54.840 -0.011 0.000 0.763 35 L CB -2.482 39.572 42.059 -0.008 0.000 0.890 35 L HN 0.022 nan 8.230 nan 0.000 0.434 36 L N -0.196 121.014 121.223 -0.022 0.000 1.990 36 L HA -0.151 4.189 4.340 0.000 0.000 0.213 36 L C 2.713 179.574 176.870 -0.014 0.000 1.072 36 L CA 2.759 57.588 54.840 -0.019 0.000 0.755 36 L CB -0.741 41.302 42.059 -0.027 0.000 0.889 36 L HN 0.429 nan 8.230 nan 0.000 0.432 37 V N -1.409 118.490 119.914 -0.025 0.000 2.255 37 V HA -0.290 3.830 4.120 0.000 0.000 0.247 37 V C 2.599 178.693 176.094 -0.000 0.000 1.051 37 V CA 3.455 65.746 62.300 -0.015 0.000 1.018 37 V CB -1.645 nan 31.823 nan 0.000 0.641 37 V HN 0.631 nan 8.190 nan 0.000 0.445 38 S N 0.224 115.922 115.700 -0.004 0.000 2.419 38 S HA -0.077 4.393 4.470 0.000 0.000 0.233 38 S C 2.216 176.820 174.600 0.007 0.000 1.016 38 S CA 2.926 61.128 58.200 0.003 0.000 0.974 38 S CB -0.549 nan 63.200 nan 0.000 0.786 38 S HN 0.992 nan 8.310 nan 0.000 0.492 39 K N 0.381 120.783 120.400 0.004 0.000 1.992 39 K HA 0.508 4.828 4.320 0.000 0.000 0.210 39 K C 2.593 179.199 176.600 0.011 0.000 1.036 39 K CA 1.572 57.862 56.287 0.005 0.000 0.946 39 K CB -1.923 30.578 32.500 0.001 0.000 0.742 39 K HN 1.073 nan 8.250 nan 0.000 0.442 40 L N 0.995 122.225 121.223 0.012 0.000 2.211 40 L HA 0.274 4.614 4.340 0.000 0.000 0.216 40 L C 2.360 179.248 176.870 0.030 0.000 1.092 40 L CA 2.704 57.556 54.840 0.020 0.000 0.767 40 L CB -2.353 39.720 42.059 0.024 0.000 0.894 40 L HN 0.896 nan 8.230 nan 0.000 0.437 46 L N 1.411 122.643 121.223 0.015 0.000 2.466 46 L HA 0.726 5.066 4.340 0.000 0.000 0.257 46 L C -0.132 176.778 176.870 0.067 0.000 1.189 46 L CA -0.042 54.815 54.840 0.028 0.000 0.813 46 L CB 1.228 43.307 42.059 0.033 0.000 1.118 46 L HN 0.058 nan 8.230 nan 0.000 0.471 47 E N 1.318 121.586 120.200 0.113 0.000 2.349 47 E HA 0.391 4.741 4.350 0.000 0.000 0.290 47 E C -1.815 174.949 176.600 0.274 0.000 0.901 47 E CA -0.223 56.296 56.400 0.198 0.000 0.800 47 E CB 1.647 31.508 29.700 0.269 0.000 1.303 47 E HN 0.307 nan 8.360 nan 0.000 0.397 48 V N 0.807 120.873 119.914 0.253 0.000 3.166 48 V HA 0.995 5.115 4.120 0.000 0.000 0.317 48 V C -0.243 176.029 176.094 0.297 0.000 1.136 48 V CA -0.756 61.721 62.300 0.295 0.000 1.035 48 V CB 1.833 33.755 31.823 0.166 0.000 1.110 48 V HN 0.772 nan 8.190 nan 0.000 0.450 49 A N 0.407 123.387 122.820 0.266 0.000 2.577 49 A HA 0.759 5.079 4.320 0.000 0.000 0.297 49 A C -1.476 176.191 177.584 0.137 0.000 1.060 49 A CA -0.421 51.708 52.037 0.153 0.000 0.697 49 A CB 1.619 20.657 19.000 0.064 0.000 1.281 49 A HN 0.704 nan 8.150 nan 0.000 0.402 50 V N 1.282 121.248 119.914 0.088 0.000 2.581 50 V HA 0.681 4.801 4.120 0.000 0.000 0.303 50 V C -0.353 175.811 176.094 0.117 0.000 1.041 50 V CA -0.666 61.675 62.300 0.068 0.000 0.907 50 V CB 1.728 33.544 31.823 -0.011 0.000 0.994 50 V HN 0.736 nan 8.190 nan 0.000 0.442 51 V N 3.693 123.668 119.914 0.102 0.000 2.407 51 V HA 0.580 4.700 4.120 0.000 0.000 0.291 51 V C 0.252 176.401 176.094 0.092 0.000 1.018 51 V CA -0.242 62.129 62.300 0.117 0.000 0.842 51 V CB 2.102 33.970 31.823 0.075 0.000 0.996 51 V HN 1.115 nan 8.190 nan 0.000 0.426 52 T N 0.949 115.576 114.554 0.121 0.000 2.938 52 T HA 0.744 5.094 4.350 0.000 0.000 0.285 52 T C 0.133 174.899 174.700 0.109 0.000 1.028 52 T CA -0.497 61.686 62.100 0.139 0.000 1.005 52 T CB 1.902 70.913 68.868 0.238 0.000 1.157 52 T HN 0.675 nan 8.240 nan 0.000 0.550 53 T N -1.389 113.233 114.554 0.114 0.000 2.923 53 T HA 0.476 4.826 4.350 0.000 0.000 0.281 53 T C 0.841 175.593 174.700 0.087 0.000 0.995 53 T CA -0.823 61.328 62.100 0.085 0.000 0.985 53 T CB 1.208 70.123 68.868 0.079 0.000 1.114 53 T HN 0.512 nan 8.240 nan 0.000 0.548 54 E N 0.350 120.587 120.200 0.062 0.000 2.015 54 E HA -0.049 4.301 4.350 0.000 0.000 0.191 54 E C 2.363 178.987 176.600 0.040 0.000 0.991 54 E CA 0.843 57.267 56.400 0.041 0.000 0.802 54 E CB -0.233 29.484 29.700 0.029 0.000 0.759 54 E HN 0.435 nan 8.360 nan 0.000 0.447 55 R N 0.805 121.336 120.500 0.052 0.000 2.117 55 R HA -0.067 4.273 4.340 0.000 0.000 0.243 55 R C 2.196 178.572 176.300 0.126 0.000 1.143 55 R CA 1.168 57.304 56.100 0.060 0.000 0.968 55 R CB -1.244 29.088 30.300 0.053 0.000 0.863 55 R HN 0.204 nan 8.270 nan 0.000 0.444 56 A N 1.429 124.365 122.820 0.194 0.000 1.927 56 A HA -0.264 4.056 4.320 0.000 0.000 0.220 56 A C 2.334 180.045 177.584 0.212 0.000 1.185 56 A CA 2.946 55.183 52.037 0.333 0.000 0.639 56 A CB -0.770 18.420 19.000 0.318 0.000 0.820 56 A HN 0.418 nan 8.150 nan 0.000 0.451 57 K N -0.586 119.786 120.400 -0.046 0.000 2.589 57 K HA -0.155 4.165 4.320 0.000 0.000 0.195 57 K C 1.574 177.922 176.600 -0.420 0.000 1.040 57 K CA 1.526 57.527 56.287 -0.475 0.000 0.950 57 K CB -1.168 31.147 32.500 -0.307 0.000 0.781 57 K HN 0.835 nan 8.250 nan 0.000 0.486 58 H N -1.679 117.163 119.070 -0.380 0.000 2.548 58 H HA 0.180 4.736 4.556 0.000 0.000 0.265 58 H C 0.094 174.939 175.328 -0.805 0.000 0.969 58 H CA 0.619 56.311 56.048 -0.593 0.000 1.155 58 H CB 0.287 29.625 29.762 -0.707 0.000 1.394 58 H HN 0.482 nan 8.280 nan 0.000 0.570 59 F N -0.699 119.250 119.950 -0.001 0.000 2.682 59 F HA 0.145 4.672 4.527 -0.000 0.000 0.308 59 F C -0.281 175.590 175.800 0.119 0.000 1.093 59 F CA -0.398 57.650 58.000 0.080 0.000 1.244 59 F CB 0.336 39.432 39.000 0.161 0.000 1.052 59 F HN 0.028 nan 8.300 nan 0.000 0.573 60 Y N -3.358 116.998 120.300 0.094 0.000 2.670 60 Y HA 0.742 5.293 4.550 0.000 0.000 0.334 60 Y C -0.814 175.087 175.900 0.001 0.000 1.185 60 Y CA -2.134 55.998 58.100 0.055 0.000 1.053 60 Y CB 0.725 39.229 38.460 0.074 0.000 1.298 60 Y HN -0.311 nan 8.280 nan 0.000 0.459 61 S N 2.358 118.145 115.700 0.146 0.000 2.472 61 S HA 0.370 4.840 4.470 0.000 0.000 0.303 61 S C -2.206 172.525 174.600 0.219 0.000 1.099 61 S CA -1.339 56.880 58.200 0.030 0.000 1.077 61 S CB 1.806 65.012 63.200 0.010 0.000 1.031 61 S HN 0.640 nan 8.310 nan 0.000 0.487 62 P HA -0.264 nan 4.420 nan 0.000 0.216 62 P C 1.867 179.235 177.300 0.114 0.000 1.157 62 P CA 1.218 64.428 63.100 0.183 0.000 0.880 62 P CB 0.051 31.795 31.700 0.073 0.000 0.791 63 Q N -0.073 119.766 119.800 0.064 0.000 2.135 63 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 63 Q C 1.486 177.513 176.000 0.045 0.000 0.981 63 Q CA 2.506 58.332 55.803 0.038 0.000 0.856 63 Q CB -2.179 26.572 28.738 0.021 0.000 0.902 63 Q HN 0.357 nan 8.270 nan 0.000 0.425 64 D N 1.337 121.779 120.400 0.070 0.000 2.390 64 D HA 0.246 4.886 4.640 0.000 0.000 0.235 64 D C 0.635 176.957 176.300 0.037 0.000 1.040 64 D CA 0.409 54.444 54.000 0.060 0.000 0.923 64 D CB -0.151 40.700 40.800 0.085 0.000 0.886 64 D HN 0.366 nan 8.370 nan 0.000 0.532 65 I N 0.817 121.405 120.570 0.031 0.000 2.466 65 I HA 0.215 4.385 4.170 0.000 0.000 0.279 65 I C -2.056 174.059 176.117 -0.004 0.000 1.033 65 I CA -2.039 59.254 61.300 -0.011 0.000 1.123 65 I CB 2.679 40.645 38.000 -0.056 0.000 1.237 65 I HN -0.068 nan 8.210 nan 0.000 0.460 66 P HA 0.105 nan 4.420 nan 0.000 0.262 66 P C -0.503 176.796 177.300 -0.002 0.000 1.647 66 P CA 0.337 63.437 63.100 0.000 0.000 0.865 66 P CB 0.049 31.753 31.700 0.006 0.000 1.834 67 V N -1.441 118.465 119.914 -0.014 0.000 3.202 67 V HA 0.292 4.412 4.120 0.000 0.000 0.306 67 V C 0.267 176.323 176.094 -0.065 0.000 1.283 67 V CA -0.769 61.520 62.300 -0.018 0.000 1.065 67 V CB 1.703 33.529 31.823 0.005 0.000 1.079 67 V HN -0.085 nan 8.190 nan 0.000 0.448 68 T N 3.267 117.760 114.554 -0.102 0.000 2.817 68 T HA 0.349 4.699 4.350 0.000 0.000 0.295 68 T C -0.504 174.014 174.700 -0.303 0.000 0.958 68 T CA 0.371 62.320 62.100 -0.251 0.000 1.157 68 T CB 0.143 68.809 68.868 -0.337 0.000 0.898 68 T HN 0.422 nan 8.240 nan 0.000 0.536 69 L N 6.025 127.056 121.223 -0.320 0.000 2.276 69 L HA 0.455 4.795 4.340 0.000 0.000 0.286 69 L C -1.333 175.354 176.870 -0.306 0.000 1.024 69 L CA -0.815 53.906 54.840 -0.199 0.000 0.826 69 L CB 0.123 42.156 42.059 -0.044 0.000 1.211 69 L HN 0.546 nan 8.230 nan 0.000 0.422 70 Y N 3.108 123.393 120.300 -0.025 0.000 2.320 70 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 70 Y C 0.741 176.644 175.900 0.005 0.000 1.055 70 Y CA -0.012 58.072 58.100 -0.028 0.000 1.143 70 Y CB 1.585 40.008 38.460 -0.062 0.000 1.193 70 Y HN 0.607 nan 8.280 nan 0.000 0.477 71 S N 1.610 117.399 115.700 0.148 0.000 2.634 71 S HA 0.176 4.646 4.470 0.000 0.000 0.296 71 S C 0.253 174.919 174.600 0.110 0.000 1.104 71 S CA -0.962 57.304 58.200 0.111 0.000 0.920 71 S CB 1.456 64.703 63.200 0.079 0.000 1.111 71 S HN 0.700 nan 8.310 nan 0.000 0.493 72 D N 2.105 122.568 120.400 0.104 0.000 2.177 72 D HA -0.226 4.414 4.640 0.000 0.000 0.189 72 D C 2.074 178.490 176.300 0.195 0.000 1.002 72 D CA 1.806 55.885 54.000 0.132 0.000 0.845 72 D CB -0.577 40.312 40.800 0.149 0.000 0.960 72 D HN 0.610 nan 8.370 nan 0.000 0.447 73 A N 1.537 124.473 122.820 0.192 0.000 1.997 73 A HA -0.246 4.074 4.320 0.000 0.000 0.221 73 A C 1.811 179.512 177.584 0.196 0.000 1.172 73 A CA 2.043 54.211 52.037 0.219 0.000 0.645 73 A CB -0.463 18.616 19.000 0.132 0.000 0.813 73 A HN 0.134 nan 8.150 nan 0.000 0.454 74 D N -0.682 119.800 120.400 0.137 0.000 2.123 74 D HA -0.173 4.467 4.640 0.000 0.000 0.196 74 D C 1.860 178.221 176.300 0.102 0.000 0.992 74 D CA 1.486 55.559 54.000 0.122 0.000 0.833 74 D CB -0.329 40.556 40.800 0.143 0.000 0.954 74 D HN 0.752 nan 8.370 nan 0.000 0.455 75 E N -0.168 120.046 120.200 0.024 0.000 2.023 75 E HA -0.180 4.170 4.350 0.000 0.000 0.196 75 E C 2.134 178.682 176.600 -0.086 0.000 1.003 75 E CA 1.162 57.483 56.400 -0.132 0.000 0.809 75 E CB -0.131 29.318 29.700 -0.419 0.000 0.755 75 E HN 0.332 nan 8.360 nan 0.000 0.449 76 W N 1.114 122.462 121.300 0.080 0.000 2.374 76 W HA -0.092 4.568 4.660 0.000 0.000 0.288 76 W C 2.140 178.744 176.519 0.142 0.000 1.218 76 W CA 0.774 58.185 57.345 0.109 0.000 1.245 76 W CB -0.155 29.341 29.460 0.059 0.000 1.126 76 W HN 0.204 nan 8.180 nan 0.000 0.545 77 E N 0.514 120.897 120.200 0.305 0.000 2.204 77 E HA -0.192 4.158 4.350 0.000 0.000 0.195 77 E C 1.974 178.676 176.600 0.170 0.000 0.990 77 E CA 1.460 57.983 56.400 0.206 0.000 0.821 77 E CB -0.448 29.338 29.700 0.143 0.000 0.750 77 E HN 0.484 nan 8.360 nan 0.000 0.477 78 M N -1.746 117.957 119.600 0.172 0.000 2.495 78 M HA 0.193 4.673 4.480 0.000 0.000 0.237 78 M C 0.186 176.585 176.300 0.165 0.000 1.131 78 M CA 0.158 55.536 55.300 0.131 0.000 1.032 78 M CB 0.065 32.725 32.600 0.100 0.000 1.513 78 M HN -0.020 nan 8.290 nan 0.000 0.488 79 W N 1.925 123.264 121.300 0.064 0.000 2.417 79 W HA 0.545 5.205 4.660 0.000 0.000 0.315 79 W C 0.284 176.861 176.519 0.097 0.000 1.045 79 W CA 0.133 57.517 57.345 0.065 0.000 1.221 79 W CB 1.399 30.886 29.460 0.045 0.000 1.309 79 W HN 0.067 nan 8.180 nan 0.000 0.453 80 K N 2.834 122.864 120.400 -0.617 0.000 2.529 80 K HA 0.597 4.917 4.320 0.000 0.000 0.215 80 K C 0.213 176.230 176.600 -0.972 0.000 1.286 80 K CA 0.911 56.924 56.287 -0.457 0.000 0.997 80 K CB 0.526 32.914 32.500 -0.186 0.000 1.063 80 K HN 0.657 nan 8.250 nan 0.000 0.590 81 S N -0.942 113.813 115.700 -1.576 0.000 2.579 81 S HA 0.599 5.069 4.470 0.000 0.000 0.272 81 S C 1.171 175.257 174.600 -0.857 0.000 1.141 81 S CA 0.235 57.829 58.200 -1.011 0.000 0.843 81 S CB 1.262 64.197 63.200 -0.441 0.000 1.122 81 S HN 0.911 nan 8.310 nan 0.000 0.468 82 R N 0.532 120.979 120.500 -0.088 0.000 2.211 82 R HA 0.137 4.477 4.340 0.000 0.000 0.240 82 R C 2.356 178.723 176.300 0.112 0.000 1.144 82 R CA 2.924 59.185 56.100 0.269 0.000 0.992 82 R CB -1.926 28.503 30.300 0.216 0.000 0.869 82 R HN 1.543 nan 8.270 nan 0.000 0.462 83 S N 1.056 116.719 115.700 -0.062 0.000 2.377 83 S HA 0.022 4.492 4.470 0.000 0.000 0.223 83 S C 1.051 175.608 174.600 -0.072 0.000 1.030 83 S CA 0.432 58.601 58.200 -0.052 0.000 0.970 83 S CB 0.022 63.173 63.200 -0.082 0.000 0.830 83 S HN 0.642 nan 8.310 nan 0.000 0.473 84 D N 2.428 122.684 120.400 -0.241 0.000 2.443 84 D HA 0.155 4.795 4.640 0.000 0.000 0.234 84 D C -2.272 174.052 176.300 0.041 0.000 1.172 84 D CA -0.598 53.255 54.000 -0.245 0.000 0.878 84 D CB 0.570 40.978 40.800 -0.652 0.000 1.204 84 D HN 0.236 nan 8.370 nan 0.000 0.453 85 P HA 0.047 nan 4.420 nan 0.000 0.272 85 P C -0.438 177.019 177.300 0.261 0.000 1.230 85 P CA -0.341 62.849 63.100 0.151 0.000 0.788 85 P CB 0.781 32.521 31.700 0.067 0.000 0.949 86 V N 3.258 123.246 119.914 0.124 0.000 2.271 86 V HA -0.001 4.119 4.120 0.000 0.000 0.259 86 V C 1.773 177.864 176.094 -0.005 0.000 1.030 86 V CA -0.346 61.986 62.300 0.054 0.000 0.957 86 V CB -0.048 31.773 31.823 -0.004 0.000 1.186 86 V HN 0.470 nan 8.190 nan 0.000 0.471 87 L N 3.508 124.720 121.223 -0.017 0.000 2.113 87 L HA -0.304 4.037 4.340 0.000 0.000 0.237 87 L C 2.823 179.645 176.870 -0.079 0.000 1.113 87 L CA 3.169 57.959 54.840 -0.083 0.000 0.837 87 L CB -0.776 41.231 42.059 -0.087 0.000 0.929 87 L HN 0.873 nan 8.230 nan 0.000 0.449 88 H N -0.920 118.038 119.070 -0.186 0.000 2.426 88 H HA -0.150 4.406 4.556 0.000 0.000 0.298 88 H C 2.232 177.517 175.328 -0.073 0.000 1.107 88 H CA 2.848 58.813 56.048 -0.138 0.000 1.298 88 H CB -1.235 28.444 29.762 -0.139 0.000 1.377 88 H HN 0.478 nan 8.280 nan 0.000 0.519 89 I N 1.845 122.111 120.570 -0.506 0.000 2.193 89 I HA -0.198 3.972 4.170 0.000 0.000 0.240 89 I C 2.338 178.367 176.117 -0.148 0.000 1.084 89 I CA 2.050 63.110 61.300 -0.400 0.000 1.365 89 I CB -1.146 36.643 38.000 -0.352 0.000 1.064 89 I HN 0.187 nan 8.210 nan 0.000 0.410 90 D N 0.581 120.912 120.400 -0.114 0.000 2.149 90 D HA -0.179 4.461 4.640 0.000 0.000 0.194 90 D C 2.007 178.278 176.300 -0.049 0.000 1.001 90 D CA 1.433 55.391 54.000 -0.070 0.000 0.849 90 D CB -0.342 40.398 40.800 -0.100 0.000 0.939 90 D HN 0.621 nan 8.370 nan 0.000 0.449 91 L N 0.129 121.287 121.223 -0.108 0.000 2.156 91 L HA -0.050 4.290 4.340 0.000 0.000 0.208 91 L C 2.466 179.458 176.870 0.203 0.000 1.095 91 L CA 0.540 55.342 54.840 -0.063 0.000 0.770 91 L CB -0.247 41.687 42.059 -0.208 0.000 0.914 91 L HN 0.042 nan 8.230 nan 0.000 0.439 92 R N 1.172 121.773 120.500 0.168 0.000 2.148 92 R HA -0.091 4.249 4.340 0.000 0.000 0.223 92 R C 1.766 178.169 176.300 0.173 0.000 1.088 92 R CA 1.171 57.457 56.100 0.311 0.000 0.985 92 R CB -0.087 30.341 30.300 0.213 0.000 0.880 92 R HN 0.302 nan 8.270 nan 0.000 0.451 93 R N -1.308 119.261 120.500 0.116 0.000 2.300 93 R HA -0.003 4.337 4.340 0.000 0.000 0.199 93 R C 1.287 177.687 176.300 0.166 0.000 0.920 93 R CA 0.608 56.749 56.100 0.070 0.000 1.046 93 R CB -0.026 30.297 30.300 0.038 0.000 0.984 93 R HN 0.287 nan 8.270 nan 0.000 0.493 94 W N 0.677 121.998 121.300 0.034 0.000 2.808 94 W HA 0.351 5.011 4.660 0.000 0.000 0.266 94 W C 0.104 176.722 176.519 0.165 0.000 1.247 94 W CA 0.060 57.444 57.345 0.065 0.000 1.440 94 W CB 0.442 29.873 29.460 -0.049 0.000 1.040 94 W HN -0.150 nan 8.180 nan 0.000 0.606 95 A N 1.538 124.586 122.820 0.380 0.000 2.354 95 A HA 0.194 4.514 4.320 0.000 0.000 0.269 95 A C 0.587 178.234 177.584 0.105 0.000 1.109 95 A CA 0.243 52.398 52.037 0.196 0.000 0.800 95 A CB 0.386 19.749 19.000 0.605 0.000 1.045 95 A HN 0.323 nan 8.150 nan 0.000 0.489 96 D N 0.079 120.474 120.400 -0.009 0.000 2.323 96 D HA 0.142 4.782 4.640 0.000 0.000 0.218 96 D C -0.070 176.309 176.300 0.132 0.000 0.973 96 D CA 0.865 54.855 54.000 -0.016 0.000 0.890 96 D CB 0.250 40.980 40.800 -0.117 0.000 1.011 96 D HN 0.359 nan 8.370 nan 0.000 0.499 97 L N 0.388 121.724 121.223 0.189 0.000 2.422 97 L HA 0.591 4.931 4.340 0.000 0.000 0.264 97 L C -1.492 175.514 176.870 0.227 0.000 0.984 97 L CA -0.850 54.136 54.840 0.244 0.000 0.819 97 L CB 1.760 43.892 42.059 0.121 0.000 1.330 97 L HN -0.087 nan 8.230 nan 0.000 0.410 98 L N 4.152 125.455 121.223 0.133 0.000 2.366 98 L HA 0.757 5.097 4.340 0.000 0.000 0.266 98 L C -1.011 175.785 176.870 -0.123 0.000 1.010 98 L CA -0.525 54.218 54.840 -0.162 0.000 0.879 98 L CB 0.929 42.471 42.059 -0.861 0.000 1.228 98 L HN 0.765 nan 8.230 nan 0.000 0.439 99 L N 3.786 124.987 121.223 -0.037 0.000 2.307 99 L HA 0.836 5.176 4.340 0.000 0.000 0.282 99 L C 0.004 176.858 176.870 -0.027 0.000 1.051 99 L CA -0.335 54.498 54.840 -0.012 0.000 0.804 99 L CB 1.910 43.979 42.059 0.016 0.000 1.197 99 L HN 0.351 nan 8.230 nan 0.000 0.431 100 V N 5.822 125.735 119.914 -0.002 0.000 2.250 100 V HA 0.673 4.793 4.120 0.000 0.000 0.268 100 V C 0.058 176.174 176.094 0.037 0.000 1.043 100 V CA -0.131 62.167 62.300 -0.003 0.000 0.814 100 V CB 0.578 32.383 31.823 -0.030 0.000 1.072 100 V HN 0.925 nan 8.190 nan 0.000 0.451 101 A N 7.398 130.229 122.820 0.018 0.000 2.323 101 A HA 0.906 5.226 4.320 0.000 0.000 0.305 101 A C -2.669 174.919 177.584 0.006 0.000 1.275 101 A CA -1.447 50.601 52.037 0.019 0.000 0.804 101 A CB 1.268 20.272 19.000 0.006 0.000 1.152 101 A HN 0.500 nan 8.150 nan 0.000 0.487 102 P HA 0.428 nan 4.420 nan 0.000 0.283 102 P C -0.850 176.476 177.300 0.044 0.000 1.271 102 P CA -0.611 62.507 63.100 0.029 0.000 0.841 102 P CB 1.714 33.415 31.700 0.001 0.000 1.122 103 L N 2.382 123.650 121.223 0.075 0.000 2.276 103 L HA 0.300 4.640 4.340 0.000 0.000 0.286 103 L C -0.198 176.707 176.870 0.058 0.000 1.024 103 L CA -0.701 54.168 54.840 0.049 0.000 0.826 103 L CB 0.655 42.746 42.059 0.054 0.000 1.211 103 L HN 0.412 nan 8.230 nan 0.000 0.422 104 D N 3.385 123.804 120.400 0.031 0.000 2.383 104 D HA 0.231 4.871 4.640 0.000 0.000 0.248 104 D C 1.041 177.359 176.300 0.029 0.000 1.170 104 D CA -0.098 53.926 54.000 0.039 0.000 0.977 104 D CB 1.214 42.033 40.800 0.031 0.000 1.120 104 D HN 0.461 nan 8.370 nan 0.000 0.481 105 A N 0.443 123.284 122.820 0.036 0.000 2.076 105 A HA -0.252 4.068 4.320 0.000 0.000 0.220 105 A C 1.906 179.472 177.584 -0.030 0.000 1.160 105 A CA 1.881 53.920 52.037 0.003 0.000 0.653 105 A CB -1.114 17.883 19.000 -0.005 0.000 0.801 105 A HN 0.697 nan 8.150 nan 0.000 0.455 106 N N -0.664 118.025 118.700 -0.018 0.000 2.148 106 N HA -0.095 4.645 4.740 0.000 0.000 0.186 106 N C 1.608 177.098 175.510 -0.033 0.000 1.031 106 N CA 2.052 55.087 53.050 -0.025 0.000 0.848 106 N CB -0.303 38.178 38.487 -0.009 0.000 1.005 106 N HN 0.302 nan 8.380 nan 0.000 0.427 107 T N 0.856 115.392 114.554 -0.031 0.000 2.962 107 T HA -0.086 4.264 4.350 0.000 0.000 0.270 107 T C 1.722 176.372 174.700 -0.083 0.000 1.088 107 T CA 0.638 62.708 62.100 -0.050 0.000 1.127 107 T CB -0.253 68.586 68.868 -0.049 0.000 0.883 107 T HN 0.153 nan 8.240 nan 0.000 0.493 108 L N 1.946 123.117 121.223 -0.086 0.000 2.027 108 L HA 0.176 4.516 4.340 0.000 0.000 0.206 108 L C 2.564 179.379 176.870 -0.091 0.000 1.074 108 L CA 1.956 56.723 54.840 -0.121 0.000 0.745 108 L CB -1.196 40.804 42.059 -0.099 0.000 0.898 108 L HN 0.269 nan 8.230 nan 0.000 0.433 109 G N -1.210 107.548 108.800 -0.069 0.000 2.471 109 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 109 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 109 G C 1.690 176.565 174.900 -0.042 0.000 1.125 109 G CA 0.635 45.703 45.100 -0.054 0.000 0.775 109 G HN 0.387 nan 8.290 nan 0.000 0.548 110 K N -0.237 120.136 120.400 -0.044 0.000 2.031 110 K HA 0.072 4.392 4.320 0.000 0.000 0.205 110 K C 2.579 179.160 176.600 -0.032 0.000 1.049 110 K CA 0.708 56.975 56.287 -0.034 0.000 0.939 110 K CB -0.211 32.269 32.500 -0.033 0.000 0.717 110 K HN 0.148 nan 8.250 nan 0.000 0.438 111 V N 1.413 121.295 119.914 -0.053 0.000 2.343 111 V HA -0.252 3.868 4.120 0.000 0.000 0.247 111 V C 2.276 178.366 176.094 -0.005 0.000 1.051 111 V CA 2.043 64.315 62.300 -0.047 0.000 1.036 111 V CB -0.560 31.193 31.823 -0.117 0.000 0.654 111 V HN 0.370 nan 8.190 nan 0.000 0.451 112 A N -0.534 122.272 122.820 -0.022 0.000 1.940 112 A HA -0.182 4.138 4.320 0.000 0.000 0.219 112 A C 2.165 179.752 177.584 0.006 0.000 1.176 112 A CA 2.228 54.262 52.037 -0.005 0.000 0.631 112 A CB -0.418 18.568 19.000 -0.024 0.000 0.814 112 A HN 0.541 nan 8.150 nan 0.000 0.446 113 S N -0.979 114.720 115.700 -0.002 0.000 2.582 113 S HA 0.410 4.880 4.470 0.000 0.000 0.234 113 S C 0.975 175.581 174.600 0.010 0.000 0.961 113 S CA 0.292 58.494 58.200 0.003 0.000 0.953 113 S CB -0.082 63.115 63.200 -0.004 0.000 0.800 113 S HN 1.539 nan 8.310 nan 0.000 0.471 114 G N 2.313 111.124 108.800 0.019 0.000 2.372 114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.297 114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.297 114 G C -0.207 174.703 174.900 0.016 0.000 1.005 114 G CA -0.054 45.062 45.100 0.027 0.000 1.173 114 G HN 0.583 nan 8.290 nan 0.000 0.511 115 I N 0.719 121.293 120.570 0.006 0.000 2.405 115 I HA 0.263 4.433 4.170 0.000 0.000 0.280 115 I C 0.860 176.976 176.117 -0.003 0.000 1.027 115 I CA -0.772 60.528 61.300 0.001 0.000 1.161 115 I CB 1.493 39.490 38.000 -0.006 0.000 1.300 115 I HN 0.402 nan 8.210 nan 0.000 0.463 116 c N 6.515 125.116 118.600 0.001 0.000 2.125 116 c HA 0.359 4.929 4.570 0.000 0.000 0.355 116 c C 1.032 175.116 174.090 -0.009 0.000 1.047 116 c CA -0.557 55.766 56.329 -0.009 0.000 1.501 116 c CB -0.907 41.598 42.510 -0.008 0.000 1.783 116 c HN 0.798 nan 8.230 nan 0.000 0.455 117 D N 2.684 123.083 120.400 -0.002 0.000 2.395 117 D HA 0.115 4.755 4.640 0.000 0.000 0.213 117 D C -0.055 176.263 176.300 0.031 0.000 1.110 117 D CA 0.089 54.098 54.000 0.015 0.000 0.835 117 D CB -0.112 40.694 40.800 0.009 0.000 0.965 117 D HN 0.760 nan 8.370 nan 0.000 0.505 118 N N -1.073 117.636 118.700 0.015 0.000 2.710 118 N HA 0.107 4.847 4.740 0.000 0.000 0.257 118 N C 0.350 175.852 175.510 -0.012 0.000 1.327 118 N CA -0.904 52.162 53.050 0.028 0.000 0.861 118 N CB 1.087 39.592 38.487 0.031 0.000 1.532 118 N HN -0.164 nan 8.380 nan 0.000 0.499 119 L N 0.157 121.374 121.223 -0.009 0.000 2.103 119 L HA -0.115 4.225 4.340 0.000 0.000 0.215 119 L C 1.430 178.287 176.870 -0.022 0.000 1.080 119 L CA 1.763 56.578 54.840 -0.042 0.000 0.764 119 L CB -0.865 41.189 42.059 -0.008 0.000 0.890 119 L HN 0.790 nan 8.230 nan 0.000 0.435 120 L N -0.341 120.876 121.223 -0.009 0.000 1.938 120 L HA -0.160 4.181 4.340 0.000 0.000 0.212 120 L C 2.677 179.520 176.870 -0.045 0.000 1.085 120 L CA 2.832 57.656 54.840 -0.026 0.000 0.760 120 L CB -1.696 40.350 42.059 -0.021 0.000 0.888 120 L HN 0.607 nan 8.230 nan 0.000 0.433 121 T N -2.701 111.826 114.554 -0.044 0.000 2.836 121 T HA -0.283 4.067 4.350 0.000 0.000 0.268 121 T C 1.898 176.585 174.700 -0.022 0.000 1.080 121 T CA 1.714 63.785 62.100 -0.048 0.000 1.128 121 T CB -1.774 67.072 68.868 -0.037 0.000 0.839 121 T HN 0.534 nan 8.240 nan 0.000 0.507 122 c N 0.313 118.904 118.600 -0.016 0.000 2.486 122 c HA 0.169 4.739 4.570 0.000 0.000 0.279 122 c C 2.939 177.125 174.090 0.159 0.000 1.302 122 c CA 0.020 56.369 56.329 0.033 0.000 1.720 122 c CB -1.153 41.267 42.510 -0.151 0.000 2.030 122 c HN 0.466 nan 8.230 nan 0.000 0.490 123 V N 1.748 121.725 119.914 0.106 0.000 2.324 123 V HA -0.331 3.789 4.120 0.000 0.000 0.250 123 V C 2.409 178.547 176.094 0.074 0.000 1.060 123 V CA 2.336 64.699 62.300 0.104 0.000 1.042 123 V CB -0.594 31.236 31.823 0.011 0.000 0.650 123 V HN 0.556 nan 8.190 nan 0.000 0.450 124 M N -0.422 119.147 119.600 -0.051 0.000 2.067 124 M HA -0.192 4.288 4.480 0.000 0.000 0.260 124 M C 2.368 178.707 176.300 0.065 0.000 1.069 124 M CA 2.065 57.289 55.300 -0.127 0.000 1.117 124 M CB -0.696 31.761 32.600 -0.239 0.000 1.334 124 M HN 0.157 nan 8.290 nan 0.000 0.407 125 R N 1.042 121.585 120.500 0.073 0.000 2.341 125 R HA -0.027 4.313 4.340 0.000 0.000 0.213 125 R C 1.282 177.678 176.300 0.161 0.000 1.082 125 R CA 1.441 57.612 56.100 0.120 0.000 1.017 125 R CB -0.450 29.899 30.300 0.083 0.000 0.860 125 R HN 0.410 nan 8.270 nan 0.000 0.473 126 A N -1.294 121.642 122.820 0.193 0.000 2.431 126 A HA 0.135 4.455 4.320 0.000 0.000 0.239 126 A C 0.275 178.000 177.584 0.235 0.000 1.230 126 A CA -0.667 51.468 52.037 0.164 0.000 0.928 126 A CB -0.550 18.505 19.000 0.091 0.000 1.006 126 A HN 0.469 nan 8.150 nan 0.000 0.520 127 W N 1.031 122.353 121.300 0.036 0.000 2.388 127 W HA 0.194 4.854 4.660 0.000 0.000 0.349 127 W C -0.087 176.467 176.519 0.059 0.000 1.254 127 W CA 0.911 58.285 57.345 0.049 0.000 1.380 127 W CB 0.389 29.892 29.460 0.071 0.000 1.224 127 W HN 0.408 nan 8.180 nan 0.000 0.613 128 D N 2.684 122.595 120.400 -0.815 0.000 2.233 128 D HA 0.209 4.849 4.640 0.000 0.000 0.240 128 D C 0.669 176.615 176.300 -0.590 0.000 1.074 128 D CA -0.607 52.984 54.000 -0.682 0.000 0.838 128 D CB 1.449 41.768 40.800 -0.802 0.000 1.124 128 D HN 0.476 nan 8.370 nan 0.000 0.475 129 R N 1.171 121.550 120.500 -0.202 0.000 2.080 129 R HA -0.170 4.170 4.340 0.000 0.000 0.236 129 R C 2.664 178.907 176.300 -0.094 0.000 1.137 129 R CA 2.752 58.819 56.100 -0.056 0.000 0.943 129 R CB -0.936 29.350 30.300 -0.023 0.000 0.846 129 R HN 0.604 nan 8.270 nan 0.000 0.431 130 S N -0.152 115.463 115.700 -0.142 0.000 2.444 130 S HA -0.178 4.292 4.470 0.000 0.000 0.244 130 S C 0.304 174.831 174.600 -0.122 0.000 1.025 130 S CA 1.085 59.212 58.200 -0.121 0.000 0.995 130 S CB -0.380 62.739 63.200 -0.135 0.000 0.781 130 S HN 0.372 nan 8.310 nan 0.000 0.496 131 K N 1.841 122.116 120.400 -0.207 0.000 2.221 131 K HA 0.531 4.851 4.320 0.000 0.000 0.243 131 K C -2.977 173.716 176.600 0.155 0.000 0.968 131 K CA -2.632 53.590 56.287 -0.108 0.000 0.846 131 K CB 1.278 33.583 32.500 -0.326 0.000 1.141 131 K HN 0.098 nan 8.250 nan 0.000 0.434 132 P HA 0.243 nan 4.420 nan 0.000 0.288 132 P C -1.086 176.513 177.300 0.498 0.000 1.267 132 P CA -0.484 62.827 63.100 0.352 0.000 0.815 132 P CB 1.000 32.819 31.700 0.198 0.000 0.989 133 L N 4.443 125.926 121.223 0.435 0.000 2.462 133 L HA 0.351 4.691 4.340 0.000 0.000 0.255 133 L C -0.573 176.429 176.870 0.220 0.000 1.076 133 L CA -0.788 54.181 54.840 0.214 0.000 0.920 133 L CB 0.184 42.305 42.059 0.103 0.000 1.214 133 L HN 0.225 nan 8.230 nan 0.000 0.472 134 L N 2.158 123.463 121.223 0.136 0.000 2.276 134 L HA 0.629 4.969 4.340 0.000 0.000 0.286 134 L C -0.270 176.672 176.870 0.118 0.000 1.061 134 L CA -0.566 54.331 54.840 0.095 0.000 0.807 134 L CB 0.545 42.621 42.059 0.029 0.000 1.177 134 L HN 0.390 nan 8.230 nan 0.000 0.429 135 F N 1.125 121.091 119.950 0.026 0.000 2.639 135 F HA 0.896 5.423 4.527 0.000 0.000 0.339 135 F C -0.608 175.212 175.800 0.034 0.000 1.071 135 F CA -1.498 56.504 58.000 0.004 0.000 0.994 135 F CB 1.521 40.517 39.000 -0.007 0.000 1.341 135 F HN 0.483 nan 8.300 nan 0.000 0.498 136 C N 1.211 120.716 119.300 0.342 0.000 3.027 136 C HA 0.423 4.883 4.460 0.000 0.000 0.350 136 C C -2.815 172.339 174.990 0.274 0.000 1.042 136 C CA -1.342 57.790 59.018 0.189 0.000 1.350 136 C CB 0.041 27.805 27.740 0.039 0.000 1.809 136 C HN 0.617 nan 8.230 nan 0.000 0.513 137 P HA 0.250 nan 4.420 nan 0.000 0.266 137 P C 0.124 177.540 177.300 0.193 0.000 1.186 137 P CA 0.904 64.246 63.100 0.404 0.000 0.767 137 P CB 0.474 32.632 31.700 0.762 0.000 0.820 138 A N 3.085 125.995 122.820 0.150 0.000 3.422 138 A HA 0.369 4.689 4.320 0.000 0.000 0.271 138 A C 0.135 177.742 177.584 0.039 0.000 1.104 138 A CA -0.502 51.550 52.037 0.026 0.000 0.899 138 A CB -0.394 18.600 19.000 -0.010 0.000 1.309 138 A HN 0.433 nan 8.150 nan 0.000 0.580 139 M N 0.101 119.769 119.600 0.113 0.000 2.315 139 M HA 0.534 5.014 4.480 0.000 0.000 0.213 139 M C 0.486 176.821 176.300 0.059 0.000 0.751 139 M CA -0.743 54.624 55.300 0.113 0.000 1.861 139 M CB -0.005 32.726 32.600 0.218 0.000 1.113 139 M HN 0.462 nan 8.290 nan 0.000 0.902 140 N N -0.233 118.527 118.700 0.100 0.000 2.262 140 N HA 0.313 5.053 4.740 0.000 0.000 0.295 140 N C 0.365 175.948 175.510 0.121 0.000 1.161 140 N CA 0.556 53.645 53.050 0.065 0.000 0.767 140 N CB 1.874 40.390 38.487 0.048 0.000 1.499 140 N HN 0.708 nan 8.380 nan 0.000 0.476 141 T N 1.666 116.265 114.554 0.075 0.000 2.602 141 T HA -0.281 4.069 4.350 0.000 0.000 0.264 141 T C 1.690 176.491 174.700 0.169 0.000 1.085 141 T CA 3.646 65.810 62.100 0.107 0.000 1.164 141 T CB -0.816 68.087 68.868 0.058 0.000 0.860 141 T HN 0.734 nan 8.240 nan 0.000 0.442 142 A N 1.031 123.924 122.820 0.121 0.000 1.837 142 A HA -0.034 4.286 4.320 0.000 0.000 0.216 142 A C 2.599 180.271 177.584 0.148 0.000 1.210 142 A CA 2.613 54.720 52.037 0.117 0.000 0.632 142 A CB -0.890 18.157 19.000 0.080 0.000 0.843 142 A HN 0.652 nan 8.150 nan 0.000 0.448 143 M N -1.917 117.758 119.600 0.125 0.000 2.192 143 M HA -0.221 4.259 4.480 0.000 0.000 0.259 143 M C 2.188 178.577 176.300 0.148 0.000 1.071 143 M CA 1.843 57.200 55.300 0.095 0.000 1.082 143 M CB -0.344 32.300 32.600 0.072 0.000 1.373 143 M HN 0.816 nan 8.290 nan 0.000 0.408 144 W N 1.290 122.616 121.300 0.043 0.000 2.481 144 W HA -0.087 4.573 4.660 0.000 0.000 0.293 144 W C 1.950 178.517 176.519 0.080 0.000 1.201 144 W CA 1.911 59.290 57.345 0.056 0.000 1.328 144 W CB -0.160 29.324 29.460 0.039 0.000 1.112 144 W HN 0.248 nan 8.180 nan 0.000 0.546 145 E N 0.874 121.250 120.200 0.293 0.000 2.482 145 E HA -0.133 4.217 4.350 0.000 0.000 0.200 145 E C 0.245 176.911 176.600 0.110 0.000 1.147 145 E CA 0.542 57.055 56.400 0.189 0.000 0.912 145 E CB -1.281 28.518 29.700 0.164 0.000 0.938 145 E HN 0.333 nan 8.360 nan 0.000 0.519 146 H N -1.043 118.010 119.070 -0.029 0.000 2.595 146 H HA 0.413 4.969 4.556 0.000 0.000 0.346 146 H C -2.113 173.153 175.328 -0.104 0.000 1.181 146 H CA -1.960 54.058 56.048 -0.050 0.000 1.242 146 H CB 2.200 31.939 29.762 -0.039 0.000 1.652 146 H HN -0.109 nan 8.280 nan 0.000 0.548 147 P HA -0.072 nan 4.420 nan 0.000 0.197 147 P C 1.748 179.065 177.300 0.027 0.000 1.076 147 P CA 1.108 64.059 63.100 -0.247 0.000 0.876 147 P CB 0.210 31.677 31.700 -0.387 0.000 0.705 148 I N -1.033 119.625 120.570 0.146 0.000 2.500 148 I HA -0.457 3.713 4.170 0.000 0.000 0.236 148 I C 2.019 178.131 176.117 -0.008 0.000 0.933 148 I CA 2.453 63.822 61.300 0.114 0.000 1.250 148 I CB -1.845 36.250 38.000 0.158 0.000 0.957 148 I HN 0.135 nan 8.210 nan 0.000 0.405 149 T N 0.420 114.950 114.554 -0.040 0.000 2.680 149 T HA -0.300 4.050 4.350 0.000 0.000 0.268 149 T C 1.859 176.388 174.700 -0.285 0.000 1.033 149 T CA 1.979 63.928 62.100 -0.252 0.000 1.152 149 T CB -0.443 68.130 68.868 -0.492 0.000 0.859 149 T HN 0.654 nan 8.240 nan 0.000 0.452 150 A N 1.120 123.807 122.820 -0.222 0.000 1.843 150 A HA 0.101 4.421 4.320 0.000 0.000 0.213 150 A C 2.665 180.205 177.584 -0.074 0.000 1.202 150 A CA 1.843 53.787 52.037 -0.155 0.000 0.607 150 A CB -1.425 17.505 19.000 -0.117 0.000 0.847 150 A HN 0.554 nan 8.150 nan 0.000 0.445 151 Q N -0.692 119.075 119.800 -0.054 0.000 2.515 151 Q HA -0.172 4.168 4.340 0.000 0.000 0.215 151 Q C 1.816 177.803 176.000 -0.022 0.000 0.983 151 Q CA 2.062 57.849 55.803 -0.028 0.000 0.905 151 Q CB -0.736 27.990 28.738 -0.020 0.000 0.961 151 Q HN 0.883 nan 8.270 nan 0.000 0.503 152 Q N -1.768 118.010 119.800 -0.037 0.000 2.481 152 Q HA 0.092 4.432 4.340 0.000 0.000 0.219 152 Q C 2.126 178.118 176.000 -0.014 0.000 0.920 152 Q CA 0.681 56.465 55.803 -0.032 0.000 0.915 152 Q CB 0.661 29.366 28.738 -0.056 0.000 1.057 152 Q HN 0.464 nan 8.270 nan 0.000 0.581 153 V N 1.929 121.832 119.914 -0.017 0.000 2.332 153 V HA -0.266 3.854 4.120 0.000 0.000 0.248 153 V C 1.525 177.706 176.094 0.145 0.000 1.055 153 V CA 2.175 64.528 62.300 0.088 0.000 1.038 153 V CB -0.305 31.571 31.823 0.088 0.000 0.651 153 V HN 0.401 nan 8.190 nan 0.000 0.450 154 D N -0.660 119.786 120.400 0.076 0.000 2.249 154 D HA -0.064 4.576 4.640 0.000 0.000 0.205 154 D C 2.423 178.752 176.300 0.049 0.000 0.962 154 D CA 1.242 55.286 54.000 0.072 0.000 0.860 154 D CB 0.202 41.027 40.800 0.043 0.000 0.955 154 D HN 0.586 nan 8.370 nan 0.000 0.505 155 Q N 0.551 120.369 119.800 0.031 0.000 2.224 155 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 155 Q C 2.111 178.126 176.000 0.025 0.000 0.970 155 Q CA 0.725 56.538 55.803 0.017 0.000 0.865 155 Q CB -0.689 28.053 28.738 0.006 0.000 0.922 155 Q HN 0.210 nan 8.270 nan 0.000 0.445 156 L N -0.145 121.111 121.223 0.056 0.000 2.240 156 L HA 0.073 4.413 4.340 0.000 0.000 0.211 156 L C 2.978 179.902 176.870 0.091 0.000 1.106 156 L CA 1.902 56.798 54.840 0.094 0.000 0.793 156 L CB -0.184 41.922 42.059 0.079 0.000 0.927 156 L HN 0.450 nan 8.230 nan 0.000 0.446 157 K N -0.339 120.130 120.400 0.115 0.000 2.148 157 K HA 0.037 4.357 4.320 0.000 0.000 0.204 157 K C 2.128 178.714 176.600 -0.023 0.000 1.050 157 K CA 1.160 57.498 56.287 0.085 0.000 0.942 157 K CB -1.408 31.148 32.500 0.093 0.000 0.724 157 K HN 0.456 nan 8.250 nan 0.000 0.446 158 A N -0.379 122.424 122.820 -0.029 0.000 1.997 158 A HA 0.078 4.398 4.320 0.000 0.000 0.221 158 A C 2.396 179.908 177.584 -0.119 0.000 1.172 158 A CA 2.344 54.350 52.037 -0.053 0.000 0.645 158 A CB -0.960 18.020 19.000 -0.034 0.000 0.813 158 A HN 1.301 nan 8.150 nan 0.000 0.454 159 F N -0.837 118.964 119.950 -0.247 0.000 2.693 159 F HA 0.473 5.000 4.527 0.000 0.000 0.303 159 F C 1.586 177.078 175.800 -0.513 0.000 1.097 159 F CA 0.406 58.142 58.000 -0.439 0.000 1.330 159 F CB -1.349 37.208 39.000 -0.739 0.000 1.067 159 F HN 1.062 nan 8.300 nan 0.000 0.565 160 G N 0.203 108.840 108.800 -0.271 0.000 2.274 160 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 160 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 160 G C -0.240 174.650 174.900 -0.017 0.000 0.836 160 G CA 0.505 45.550 45.100 -0.093 0.000 1.246 160 G HN 0.896 nan 8.290 nan 0.000 0.355 161 Y N -0.113 120.338 120.300 0.252 0.000 2.658 161 Y HA 0.480 5.030 4.550 0.000 0.000 0.276 161 Y C 1.783 177.823 175.900 0.234 0.000 1.167 161 Y CA -0.638 57.661 58.100 0.331 0.000 1.230 161 Y CB -0.150 38.586 38.460 0.461 0.000 1.144 161 Y HN 1.595 nan 8.280 nan 0.000 0.529 162 V N -0.174 119.846 119.914 0.176 0.000 5.560 162 V HA -0.206 3.914 4.120 0.000 0.000 0.297 162 V C 0.471 176.322 176.094 -0.406 0.000 0.697 162 V CA 0.991 63.264 62.300 -0.046 0.000 1.103 162 V CB -1.981 29.850 31.823 0.013 0.000 1.292 162 V HN 0.501 nan 8.190 nan 0.000 0.440 163 E N 3.108 122.937 120.200 -0.619 0.000 2.569 163 E HA 0.711 5.061 4.350 0.000 0.000 0.258 163 E C 0.929 177.241 176.600 -0.481 0.000 1.390 163 E CA 0.732 56.524 56.400 -1.012 0.000 1.049 163 E CB 0.513 29.914 29.700 -0.498 0.000 1.009 163 E HN 1.734 nan 8.360 nan 0.000 0.580 164 I N -0.816 119.560 120.570 -0.324 0.000 3.573 164 I HA 0.252 4.422 4.170 0.000 0.000 0.333 164 I C -0.652 175.409 176.117 -0.094 0.000 1.348 164 I CA -0.065 61.140 61.300 -0.159 0.000 0.942 164 I CB 0.149 38.069 38.000 -0.133 0.000 2.102 164 I HN 0.790 nan 8.210 nan 0.000 0.736 185 G N -1.502 107.286 108.800 -0.019 0.000 2.687 185 G HA2 -0.009 3.951 3.960 0.000 0.000 0.303 185 G HA3 -0.009 3.951 3.960 0.000 0.000 0.303 185 G C 2.067 176.955 174.900 -0.020 0.000 1.209 185 G CA 3.347 48.436 45.100 -0.018 0.000 0.968 185 G HN 2.841 nan 8.290 nan 0.000 0.549 186 T N 0.144 114.683 114.554 -0.025 0.000 2.634 186 T HA 0.012 4.362 4.350 0.000 0.000 0.256 186 T C 3.737 178.422 174.700 -0.026 0.000 1.131 186 T CA 4.757 66.841 62.100 -0.028 0.000 1.149 186 T CB -1.310 67.536 68.868 -0.037 0.000 0.849 186 T HN 2.344 nan 8.240 nan 0.000 0.457 187 I N 1.878 122.432 120.570 -0.027 0.000 2.068 187 I HA 0.185 4.355 4.170 0.000 0.000 0.238 187 I C 3.403 179.512 176.117 -0.014 0.000 1.046 187 I CA 3.722 65.009 61.300 -0.022 0.000 1.306 187 I CB -1.820 36.168 38.000 -0.019 0.000 1.023 187 I HN 0.934 nan 8.210 nan 0.000 0.399 188 V N 1.119 121.026 119.914 -0.011 0.000 2.223 188 V HA -0.436 3.684 4.120 0.000 0.000 0.253 188 V C 2.469 178.560 176.094 -0.005 0.000 1.061 188 V CA 5.575 67.871 62.300 -0.006 0.000 1.035 188 V CB -1.996 29.823 31.823 -0.006 0.000 0.653 188 V HN 0.873 nan 8.190 nan 0.000 0.454 189 D N -0.036 120.360 120.400 -0.008 0.000 2.137 189 D HA -0.279 4.361 4.640 0.000 0.000 0.189 189 D C 2.458 178.755 176.300 -0.006 0.000 0.998 189 D CA 4.351 58.347 54.000 -0.007 0.000 0.839 189 D CB -0.948 39.846 40.800 -0.010 0.000 0.962 189 D HN 1.147 nan 8.370 nan 0.000 0.446 190 K N -0.118 120.276 120.400 -0.010 0.000 2.242 190 K HA 0.114 4.434 4.320 0.000 0.000 0.206 190 K C 2.805 179.404 176.600 -0.001 0.000 1.045 190 K CA 2.819 59.100 56.287 -0.010 0.000 0.930 190 K CB -1.858 30.630 32.500 -0.020 0.000 0.726 190 K HN 1.373 nan 8.250 nan 0.000 0.462 191 V N 0.492 120.407 119.914 0.002 0.000 2.214 191 V HA -0.152 3.968 4.120 0.000 0.000 0.247 191 V C 2.649 178.750 176.094 0.012 0.000 1.051 191 V CA 4.520 66.827 62.300 0.012 0.000 1.003 191 V CB -1.663 30.169 31.823 0.014 0.000 0.635 191 V HN 0.756 nan 8.190 nan 0.000 0.447 192 K N -0.868 119.536 120.400 0.007 0.000 1.994 192 K HA 0.047 4.367 4.320 0.000 0.000 0.229 192 K C 1.980 178.582 176.600 0.003 0.000 1.007 192 K CA 3.499 59.788 56.287 0.003 0.000 1.072 192 K CB -1.621 30.879 32.500 0.000 0.000 0.735 192 K HN 2.383 nan 8.250 nan 0.000 0.461 193 E N -1.875 118.325 120.200 -0.000 0.000 2.450 193 E HA 0.135 4.485 4.350 0.000 0.000 0.244 193 E C 1.563 178.163 176.600 -0.000 0.000 1.226 193 E CA 1.583 57.983 56.400 -0.001 0.000 0.720 193 E CB -2.869 26.831 29.700 -0.000 0.000 1.254 193 E HN 2.217 nan 8.360 nan 0.000 0.399 194 V N 0.000 119.912 119.914 -0.003 0.000 2.409 194 V HA 0.000 4.120 4.120 0.000 0.000 0.244 194 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 194 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 194 V HN 0.000 nan 8.190 nan 0.000 0.556