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 6hbw_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPWEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.074 176.094 -0.033 0.000 1.182 1 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 H N 1.663 120.681 119.070 -0.088 0.000 3.157 2 H HA 0.529 5.084 4.556 -0.001 0.000 0.260 2 H C -1.132 174.113 175.328 -0.138 0.000 1.232 2 H CA -0.138 55.844 56.048 -0.110 0.000 1.488 2 H CB 0.382 30.086 29.762 -0.096 0.000 1.548 2 H HN 0.458 nan 8.280 nan 0.000 0.487 3 L N 3.855 124.774 121.223 -0.507 0.000 2.439 3 L HA 0.148 4.488 4.340 -0.001 0.000 0.259 3 L C 1.302 177.699 176.870 -0.787 0.000 1.129 3 L CA -0.374 54.136 54.840 -0.550 0.000 0.803 3 L CB 1.336 43.181 42.059 -0.357 0.000 1.161 3 L HN 0.653 nan 8.230 nan 0.000 0.462 4 T N -2.053 112.044 114.554 -0.760 0.000 2.816 4 T HA 0.288 4.637 4.350 -0.001 0.000 0.282 4 T C -1.981 172.189 174.700 -0.882 0.000 0.993 4 T CA -1.521 59.984 62.100 -0.992 0.000 0.994 4 T CB 0.867 68.871 68.868 -1.440 0.000 1.025 4 T HN 0.399 nan 8.240 nan 0.000 0.529 5 P HA -0.027 nan 4.420 nan 0.000 0.218 5 P C 1.043 178.248 177.300 -0.159 0.000 1.148 5 P CA 1.226 64.083 63.100 -0.405 0.000 0.822 5 P CB -0.160 31.429 31.700 -0.184 0.000 0.784 6 W N 0.052 121.322 121.300 -0.050 0.000 2.409 6 W HA 0.071 4.731 4.660 -0.001 0.000 0.299 6 W C 1.930 178.414 176.519 -0.058 0.000 1.203 6 W CA 0.327 57.645 57.345 -0.044 0.000 1.298 6 W CB -1.471 27.967 29.460 -0.035 0.000 1.127 6 W HN -0.072 nan 8.180 nan 0.000 0.528 7 E N 1.443 121.556 120.200 -0.144 0.000 2.077 7 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 7 E C 2.009 178.522 176.600 -0.144 0.000 0.989 7 E CA 1.551 57.872 56.400 -0.132 0.000 0.800 7 E CB -0.261 29.294 29.700 -0.242 0.000 0.746 7 E HN 0.341 nan 8.360 nan 0.000 0.452 8 K N 0.265 120.549 120.400 -0.193 0.000 2.103 8 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 8 K C 2.306 178.850 176.600 -0.093 0.000 1.048 8 K CA 1.172 57.358 56.287 -0.169 0.000 0.930 8 K CB -0.019 32.377 32.500 -0.173 0.000 0.716 8 K HN -0.056 nan 8.250 nan 0.000 0.444 9 S N 0.580 116.261 115.700 -0.033 0.000 2.387 9 S HA -0.056 4.414 4.470 -0.001 0.000 0.226 9 S C 2.040 176.661 174.600 0.036 0.000 1.026 9 S CA 0.937 59.146 58.200 0.015 0.000 0.972 9 S CB -0.029 63.205 63.200 0.057 0.000 0.814 9 S HN 0.410 nan 8.310 nan 0.000 0.477 10 A N 1.239 124.085 122.820 0.042 0.000 1.902 10 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 10 A C 2.302 179.957 177.584 0.117 0.000 1.181 10 A CA 1.406 53.487 52.037 0.073 0.000 0.623 10 A CB -0.902 18.141 19.000 0.070 0.000 0.818 10 A HN 0.325 nan 8.150 nan 0.000 0.443 11 V N -0.309 119.620 119.914 0.025 0.000 2.237 11 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 11 V C 2.769 178.946 176.094 0.139 0.000 1.046 11 V CA 2.588 64.865 62.300 -0.038 0.000 1.007 11 V CB -1.368 30.226 31.823 -0.382 0.000 0.638 11 V HN 0.603 nan 8.190 nan 0.000 0.445 12 T N 0.371 114.951 114.554 0.043 0.000 2.665 12 T HA -0.260 4.090 4.350 -0.001 0.000 0.268 12 T C 2.002 176.791 174.700 0.147 0.000 1.035 12 T CA 1.904 64.053 62.100 0.082 0.000 1.151 12 T CB -0.534 68.344 68.868 0.015 0.000 0.862 12 T HN 0.592 nan 8.240 nan 0.000 0.438 13 A N 1.492 124.379 122.820 0.111 0.000 1.845 13 A HA -0.010 4.309 4.320 -0.001 0.000 0.215 13 A C 2.330 179.965 177.584 0.085 0.000 1.195 13 A CA 1.234 53.323 52.037 0.087 0.000 0.616 13 A CB -1.043 17.993 19.000 0.060 0.000 0.832 13 A HN 0.433 nan 8.150 nan 0.000 0.443 14 L N -1.290 119.995 121.223 0.104 0.000 2.043 14 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 14 L C 2.463 179.328 176.870 -0.007 0.000 1.075 14 L CA 2.007 56.820 54.840 -0.046 0.000 0.752 14 L CB -0.566 41.514 42.059 0.036 0.000 0.891 14 L HN 0.786 nan 8.230 nan 0.000 0.432 15 W N 0.657 122.001 121.300 0.073 0.000 2.465 15 W HA -0.115 4.544 4.660 -0.001 0.000 0.268 15 W C 1.873 178.440 176.519 0.080 0.000 1.242 15 W CA 1.122 58.541 57.345 0.122 0.000 1.248 15 W CB -0.201 29.379 29.460 0.201 0.000 1.118 15 W HN 0.275 nan 8.180 nan 0.000 0.587 16 G N 0.502 109.397 108.800 0.158 0.000 2.509 16 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 16 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 16 G C 1.411 176.322 174.900 0.018 0.000 1.124 16 G CA 0.511 45.663 45.100 0.086 0.000 0.776 16 G HN 0.266 nan 8.290 nan 0.000 0.547 17 K N -0.266 120.126 120.400 -0.013 0.000 2.358 17 K HA 0.244 4.563 4.320 -0.001 0.000 0.197 17 K C -0.054 176.595 176.600 0.082 0.000 1.025 17 K CA -0.234 56.079 56.287 0.044 0.000 1.104 17 K CB 1.349 33.910 32.500 0.100 0.000 0.855 17 K HN 0.082 nan 8.250 nan 0.000 0.531 18 V N 3.424 123.276 119.914 -0.103 0.000 2.427 18 V HA 0.015 4.134 4.120 -0.001 0.000 0.268 18 V C 0.083 176.034 176.094 -0.238 0.000 1.046 18 V CA -0.760 61.413 62.300 -0.211 0.000 0.970 18 V CB 0.622 31.950 31.823 -0.826 0.000 1.001 18 V HN 0.265 nan 8.190 nan 0.000 0.476 19 N N 5.396 124.032 118.700 -0.107 0.000 2.402 19 N HA 0.056 4.795 4.740 -0.001 0.000 0.259 19 N C 0.913 176.347 175.510 -0.127 0.000 1.167 19 N CA 0.161 53.157 53.050 -0.091 0.000 0.949 19 N CB 1.496 39.949 38.487 -0.057 0.000 1.212 19 N HN 0.387 nan 8.380 nan 0.000 0.493 20 V N 3.347 123.191 119.914 -0.117 0.000 2.324 20 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 20 V C 1.498 177.587 176.094 -0.009 0.000 1.060 20 V CA 1.804 64.075 62.300 -0.048 0.000 1.042 20 V CB -0.374 31.514 31.823 0.107 0.000 0.650 20 V HN 0.580 nan 8.190 nan 0.000 0.450 21 D N -0.046 120.349 120.400 -0.008 0.000 2.104 21 D HA -0.194 4.446 4.640 -0.001 0.000 0.194 21 D C 2.169 178.447 176.300 -0.037 0.000 0.994 21 D CA 1.766 55.761 54.000 -0.009 0.000 0.830 21 D CB -0.268 40.528 40.800 -0.006 0.000 0.959 21 D HN 0.802 nan 8.370 nan 0.000 0.452 22 E N 0.491 120.652 120.200 -0.064 0.000 2.047 22 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 22 E C 1.968 178.503 176.600 -0.109 0.000 0.987 22 E CA 1.029 57.373 56.400 -0.094 0.000 0.799 22 E CB -0.677 28.947 29.700 -0.128 0.000 0.752 22 E HN 0.070 nan 8.360 nan 0.000 0.449 23 V N 1.223 121.066 119.914 -0.119 0.000 2.594 23 V HA -0.142 3.977 4.120 -0.001 0.000 0.253 23 V C 2.332 178.383 176.094 -0.072 0.000 1.069 23 V CA 1.780 64.011 62.300 -0.115 0.000 1.082 23 V CB -0.990 30.755 31.823 -0.130 0.000 0.680 23 V HN 0.569 nan 8.190 nan 0.000 0.469 24 G N 0.331 109.105 108.800 -0.045 0.000 2.414 24 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.215 24 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.215 24 G C 1.642 176.520 174.900 -0.036 0.000 1.188 24 G CA 0.840 45.925 45.100 -0.024 0.000 0.783 24 G HN 0.556 nan 8.290 nan 0.000 0.537 25 G N 0.488 109.265 108.800 -0.038 0.000 2.422 25 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.218 25 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.218 25 G C 1.613 176.486 174.900 -0.045 0.000 1.146 25 G CA 1.376 46.455 45.100 -0.034 0.000 0.769 25 G HN 0.497 nan 8.290 nan 0.000 0.547 26 E N 0.970 121.132 120.200 -0.062 0.000 2.051 26 E HA 0.030 4.379 4.350 -0.001 0.000 0.192 26 E C 2.712 179.279 176.600 -0.055 0.000 0.991 26 E CA 1.532 57.892 56.400 -0.067 0.000 0.799 26 E CB -0.564 29.080 29.700 -0.094 0.000 0.748 26 E HN 0.266 nan 8.360 nan 0.000 0.449 27 A N 0.470 123.258 122.820 -0.054 0.000 1.858 27 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 27 A C 2.257 179.824 177.584 -0.029 0.000 1.190 27 A CA 1.629 53.640 52.037 -0.044 0.000 0.617 27 A CB -0.953 18.014 19.000 -0.055 0.000 0.827 27 A HN 0.391 nan 8.150 nan 0.000 0.443 28 L N 0.068 121.272 121.223 -0.031 0.000 2.083 28 L HA 0.002 4.342 4.340 -0.001 0.000 0.209 28 L C 2.386 179.234 176.870 -0.036 0.000 1.083 28 L CA 2.162 56.987 54.840 -0.025 0.000 0.752 28 L CB -0.917 41.122 42.059 -0.032 0.000 0.899 28 L HN 0.318 nan 8.230 nan 0.000 0.433 29 G N -0.715 108.063 108.800 -0.038 0.000 2.446 29 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 29 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 29 G C 1.738 176.611 174.900 -0.044 0.000 1.168 29 G CA 0.774 45.850 45.100 -0.039 0.000 0.771 29 G HN 0.390 nan 8.290 nan 0.000 0.551 30 R N -0.578 119.894 120.500 -0.047 0.000 2.148 30 R HA 0.057 4.396 4.340 -0.001 0.000 0.227 30 R C 2.461 178.730 176.300 -0.051 0.000 1.103 30 R CA 0.746 56.808 56.100 -0.064 0.000 0.983 30 R CB -0.394 29.865 30.300 -0.069 0.000 0.874 30 R HN 0.370 nan 8.270 nan 0.000 0.451 31 L N 0.681 121.905 121.223 0.002 0.000 2.017 31 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 31 L C 1.733 178.610 176.870 0.011 0.000 1.073 31 L CA 1.644 56.527 54.840 0.072 0.000 0.745 31 L CB -0.226 41.877 42.059 0.072 0.000 0.894 31 L HN 0.048 nan 8.230 nan 0.000 0.432 32 L N -1.558 119.654 121.223 -0.018 0.000 2.291 32 L HA -0.092 4.247 4.340 -0.001 0.000 0.214 32 L C 2.234 179.062 176.870 -0.071 0.000 1.120 32 L CA 0.985 55.809 54.840 -0.028 0.000 0.799 32 L CB -0.733 41.321 42.059 -0.009 0.000 0.925 32 L HN 0.091 nan 8.230 nan 0.000 0.446 33 V N -1.918 117.941 119.914 -0.092 0.000 2.426 33 V HA -0.111 4.009 4.120 -0.001 0.000 0.242 33 V C 2.196 178.171 176.094 -0.197 0.000 1.036 33 V CA 1.044 63.276 62.300 -0.115 0.000 1.044 33 V CB 0.062 31.826 31.823 -0.097 0.000 0.688 33 V HN 0.171 nan 8.190 nan 0.000 0.462 34 V N -1.331 118.402 119.914 -0.302 0.000 2.591 34 V HA -0.077 4.042 4.120 -0.001 0.000 0.249 34 V C 0.622 176.225 176.094 -0.820 0.000 1.053 34 V CA 1.225 63.190 62.300 -0.559 0.000 1.068 34 V CB -0.596 30.791 31.823 -0.726 0.000 0.689 34 V HN 0.630 nan 8.190 nan 0.000 0.462 35 Y N 0.139 120.152 120.300 -0.479 0.000 2.662 35 Y HA 0.376 4.925 4.550 -0.001 0.000 0.358 35 Y C -1.619 173.707 175.900 -0.956 0.000 1.041 35 Y CA -2.648 54.758 58.100 -1.157 0.000 1.184 35 Y CB 0.540 38.258 38.460 -1.237 0.000 1.114 35 Y HN 0.071 nan 8.280 nan 0.000 0.650 36 P HA -0.223 nan 4.420 nan 0.000 0.218 36 P C 1.082 178.394 177.300 0.021 0.000 1.146 36 P CA 1.812 64.856 63.100 -0.094 0.000 0.813 36 P CB -0.019 31.702 31.700 0.034 0.000 0.778 37 W N 1.138 122.485 121.300 0.077 0.000 2.421 37 W HA -0.099 4.560 4.660 -0.001 0.000 0.270 37 W C 1.787 178.312 176.519 0.010 0.000 1.233 37 W CA 1.482 58.839 57.345 0.021 0.000 1.226 37 W CB -2.504 26.961 29.460 0.008 0.000 1.121 37 W HN -0.038 nan 8.180 nan 0.000 0.579 38 T N -1.248 113.257 114.554 -0.081 0.000 2.977 38 T HA -0.220 4.130 4.350 -0.001 0.000 0.271 38 T C 1.492 176.325 174.700 0.223 0.000 1.105 38 T CA 1.582 63.750 62.100 0.113 0.000 1.116 38 T CB -0.603 68.312 68.868 0.079 0.000 0.878 38 T HN 0.499 nan 8.240 nan 0.000 0.509 39 Q N 1.048 120.929 119.800 0.135 0.000 2.437 39 Q HA -0.064 4.276 4.340 -0.001 0.000 0.210 39 Q C 2.477 178.481 176.000 0.007 0.000 0.972 39 Q CA 0.960 56.867 55.803 0.172 0.000 0.903 39 Q CB -0.344 28.455 28.738 0.102 0.000 0.967 39 Q HN 0.791 nan 8.270 nan 0.000 0.486 40 R N -0.054 120.340 120.500 -0.176 0.000 2.170 40 R HA -0.153 4.187 4.340 -0.001 0.000 0.242 40 R C 0.989 176.962 176.300 -0.544 0.000 1.145 40 R CA 1.548 57.416 56.100 -0.386 0.000 0.984 40 R CB -0.466 29.501 30.300 -0.555 0.000 0.869 40 R HN 0.174 nan 8.270 nan 0.000 0.455 41 F N -0.240 119.458 119.950 -0.419 0.000 2.789 41 F HA 0.238 4.765 4.527 -0.001 0.000 0.300 41 F C 0.414 175.572 175.800 -1.070 0.000 1.132 41 F CA -0.064 57.461 58.000 -0.792 0.000 1.404 41 F CB 0.307 38.602 39.000 -1.175 0.000 1.114 41 F HN -0.111 nan 8.300 nan 0.000 0.584 42 F N 0.199 120.050 119.950 -0.165 0.000 2.881 42 F HA 0.224 4.750 4.527 -0.000 0.000 0.343 42 F C 1.674 177.370 175.800 -0.173 0.000 1.233 42 F CA -0.921 56.804 58.000 -0.458 0.000 1.262 42 F CB -0.467 37.993 39.000 -0.900 0.000 0.980 42 F HN -0.116 nan 8.300 nan 0.000 0.506 43 E N -0.009 120.213 120.200 0.037 0.000 2.118 43 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 43 E C 1.678 178.379 176.600 0.169 0.000 0.992 43 E CA 1.854 58.305 56.400 0.085 0.000 0.804 43 E CB -0.871 28.849 29.700 0.034 0.000 0.741 43 E HN 0.432 nan 8.360 nan 0.000 0.458 44 S N 0.144 115.983 115.700 0.231 0.000 2.474 44 S HA -0.042 4.427 4.470 -0.001 0.000 0.235 44 S C 1.575 176.418 174.600 0.406 0.000 0.997 44 S CA 0.336 58.707 58.200 0.285 0.000 0.949 44 S CB -0.570 62.797 63.200 0.279 0.000 0.766 44 S HN 0.085 nan 8.310 nan 0.000 0.517 45 F N 2.968 122.984 119.950 0.109 0.000 2.641 45 F HA 0.304 4.830 4.527 -0.001 0.000 0.298 45 F C 2.057 177.889 175.800 0.053 0.000 1.146 45 F CA -0.276 57.773 58.000 0.083 0.000 1.464 45 F CB -1.215 37.841 39.000 0.094 0.000 1.101 45 F HN 0.492 nan 8.300 nan 0.000 0.585 46 G N -0.096 108.834 108.800 0.218 0.000 2.520 46 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.248 46 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.248 46 G C -0.503 174.462 174.900 0.108 0.000 1.161 46 G CA -0.138 45.036 45.100 0.122 0.000 0.946 46 G HN 0.210 nan 8.290 nan 0.000 0.565 47 D N 1.594 122.039 120.400 0.076 0.000 2.346 47 D HA 0.462 5.102 4.640 -0.001 0.000 0.260 47 D C 1.077 177.417 176.300 0.067 0.000 1.252 47 D CA 0.251 54.287 54.000 0.059 0.000 0.895 47 D CB -0.009 40.813 40.800 0.037 0.000 1.097 47 D HN 0.447 nan 8.370 nan 0.000 0.489 48 L N 2.918 124.181 121.223 0.066 0.000 3.366 48 L HA 0.072 4.412 4.340 -0.001 0.000 0.304 48 L C 1.807 178.701 176.870 0.039 0.000 1.292 48 L CA -0.167 54.709 54.840 0.060 0.000 1.012 48 L CB 0.271 42.379 42.059 0.082 0.000 1.414 48 L HN 0.316 nan 8.230 nan 0.000 0.603 49 S N -1.161 114.558 115.700 0.031 0.000 2.383 49 S HA -0.041 4.428 4.470 -0.001 0.000 0.227 49 S C 1.073 175.681 174.600 0.013 0.000 1.026 49 S CA 1.037 59.251 58.200 0.022 0.000 0.981 49 S CB -0.373 62.839 63.200 0.020 0.000 0.818 49 S HN 0.490 nan 8.310 nan 0.000 0.472 50 T N -2.948 111.611 114.554 0.008 0.000 2.887 50 T HA 0.601 4.950 4.350 -0.001 0.000 0.292 50 T C -2.690 172.005 174.700 -0.008 0.000 1.087 50 T CA -1.900 60.199 62.100 -0.002 0.000 1.009 50 T CB 1.431 70.297 68.868 -0.003 0.000 1.203 50 T HN -0.215 nan 8.240 nan 0.000 0.518 51 P HA -0.045 nan 4.420 nan 0.000 0.215 51 P C 0.827 178.114 177.300 -0.022 0.000 1.157 51 P CA 1.111 64.195 63.100 -0.027 0.000 0.868 51 P CB -0.083 31.594 31.700 -0.038 0.000 0.788 52 D N -1.022 119.367 120.400 -0.019 0.000 2.182 52 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 52 D C 1.912 178.206 176.300 -0.010 0.000 0.986 52 D CA 1.474 55.464 54.000 -0.017 0.000 0.847 52 D CB -0.723 40.069 40.800 -0.015 0.000 0.942 52 D HN 0.097 nan 8.370 nan 0.000 0.467 53 A N 0.098 122.916 122.820 -0.004 0.000 1.898 53 A HA -0.062 4.258 4.320 -0.001 0.000 0.214 53 A C 2.434 180.025 177.584 0.011 0.000 1.183 53 A CA 0.867 52.907 52.037 0.005 0.000 0.622 53 A CB -0.576 18.431 19.000 0.012 0.000 0.824 53 A HN 0.126 nan 8.150 nan 0.000 0.444 54 V N 0.296 120.215 119.914 0.008 0.000 2.237 54 V HA -0.278 3.842 4.120 -0.001 0.000 0.245 54 V C 2.679 178.774 176.094 0.002 0.000 1.046 54 V CA 2.031 64.339 62.300 0.013 0.000 1.007 54 V CB -0.746 31.077 31.823 0.000 0.000 0.638 54 V HN 0.486 nan 8.190 nan 0.000 0.445 55 M N 0.696 120.288 119.600 -0.014 0.000 2.202 55 M HA -0.090 4.389 4.480 -0.001 0.000 0.262 55 M C 2.132 178.420 176.300 -0.020 0.000 1.063 55 M CA 2.056 57.343 55.300 -0.023 0.000 1.097 55 M CB -1.722 30.858 32.600 -0.032 0.000 1.382 55 M HN 0.470 nan 8.290 nan 0.000 0.413 56 G N -0.159 108.632 108.800 -0.014 0.000 2.880 56 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.209 56 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.209 56 G C 0.689 175.582 174.900 -0.011 0.000 1.157 56 G CA -0.256 44.835 45.100 -0.015 0.000 0.779 56 G HN 0.397 nan 8.290 nan 0.000 0.539 57 N N 1.642 120.342 118.700 0.000 0.000 2.434 57 N HA 0.045 4.784 4.740 -0.001 0.000 0.268 57 N C -0.990 174.509 175.510 -0.019 0.000 1.256 57 N CA -1.266 51.787 53.050 0.005 0.000 0.914 57 N CB 1.953 40.467 38.487 0.044 0.000 1.088 57 N HN 0.025 nan 8.380 nan 0.000 0.478 58 P HA -0.131 nan 4.420 nan 0.000 0.218 58 P C 0.710 177.946 177.300 -0.107 0.000 1.149 58 P CA 1.304 64.368 63.100 -0.060 0.000 0.817 58 P CB 0.475 32.140 31.700 -0.058 0.000 0.785 59 K N -0.313 119.972 120.400 -0.191 0.000 2.097 59 K HA -0.027 4.292 4.320 -0.001 0.000 0.205 59 K C 2.164 178.604 176.600 -0.268 0.000 1.050 59 K CA 0.876 56.892 56.287 -0.452 0.000 0.938 59 K CB -0.555 31.383 32.500 -0.936 0.000 0.718 59 K HN -0.017 nan 8.250 nan 0.000 0.442 60 V N 2.008 121.928 119.914 0.009 0.000 2.343 60 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 60 V C 2.073 178.211 176.094 0.073 0.000 1.051 60 V CA 1.712 64.105 62.300 0.155 0.000 1.036 60 V CB -0.325 31.555 31.823 0.095 0.000 0.654 60 V HN 0.294 nan 8.190 nan 0.000 0.451 61 K N 0.120 120.528 120.400 0.013 0.000 2.026 61 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 61 K C 2.315 178.921 176.600 0.009 0.000 1.048 61 K CA 1.501 57.787 56.287 -0.002 0.000 0.929 61 K CB -0.425 32.063 32.500 -0.020 0.000 0.713 61 K HN 0.469 nan 8.250 nan 0.000 0.439 62 A N 0.935 123.757 122.820 0.003 0.000 1.902 62 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 62 A C 1.958 179.592 177.584 0.084 0.000 1.181 62 A CA 1.801 53.849 52.037 0.018 0.000 0.623 62 A CB -0.717 18.271 19.000 -0.021 0.000 0.818 62 A HN 0.355 nan 8.150 nan 0.000 0.443 63 H N -0.378 118.720 119.070 0.046 0.000 2.428 63 H HA 0.040 4.596 4.556 -0.001 0.000 0.296 63 H C 2.132 177.520 175.328 0.100 0.000 1.062 63 H CA 1.466 57.596 56.048 0.138 0.000 1.350 63 H CB -0.512 29.433 29.762 0.305 0.000 1.403 63 H HN 0.337 nan 8.280 nan 0.000 0.533 64 G N 0.649 109.447 108.800 -0.003 0.000 2.422 64 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 64 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 64 G C 1.624 176.498 174.900 -0.043 0.000 1.146 64 G CA 0.962 46.027 45.100 -0.057 0.000 0.769 64 G HN 0.620 nan 8.290 nan 0.000 0.547 65 K N 0.486 120.880 120.400 -0.011 0.000 2.217 65 K HA 0.097 4.416 4.320 -0.001 0.000 0.202 65 K C 2.181 178.801 176.600 0.033 0.000 1.051 65 K CA 1.345 57.643 56.287 0.018 0.000 0.952 65 K CB -0.154 32.358 32.500 0.021 0.000 0.736 65 K HN 0.305 nan 8.250 nan 0.000 0.453 66 K N 1.299 121.701 120.400 0.002 0.000 2.001 66 K HA -0.080 4.239 4.320 -0.001 0.000 0.208 66 K C 1.977 178.589 176.600 0.020 0.000 1.048 66 K CA 1.254 57.556 56.287 0.024 0.000 0.932 66 K CB -0.046 32.478 32.500 0.040 0.000 0.715 66 K HN 0.046 nan 8.250 nan 0.000 0.437 67 V N 1.505 121.362 119.914 -0.095 0.000 2.287 67 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 67 V C 2.304 178.457 176.094 0.097 0.000 1.053 67 V CA 1.615 63.893 62.300 -0.036 0.000 1.027 67 V CB -0.376 31.356 31.823 -0.150 0.000 0.646 67 V HN 0.338 nan 8.190 nan 0.000 0.447 68 L N 0.667 121.949 121.223 0.098 0.000 2.291 68 L HA 0.068 4.407 4.340 -0.001 0.000 0.214 68 L C 2.255 179.331 176.870 0.342 0.000 1.120 68 L CA 1.791 56.765 54.840 0.224 0.000 0.799 68 L CB -0.868 41.289 42.059 0.164 0.000 0.925 68 L HN 0.308 nan 8.230 nan 0.000 0.446 69 G N -1.451 107.489 108.800 0.232 0.000 2.403 69 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.216 69 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.216 69 G C 1.613 176.655 174.900 0.236 0.000 1.154 69 G CA 0.611 45.848 45.100 0.228 0.000 0.784 69 G HN 0.501 nan 8.290 nan 0.000 0.538 70 A N 0.564 123.525 122.820 0.235 0.000 1.872 70 A HA 0.125 4.444 4.320 -0.001 0.000 0.214 70 A C 2.141 179.936 177.584 0.351 0.000 1.187 70 A CA 1.437 53.629 52.037 0.259 0.000 0.614 70 A CB -0.590 18.571 19.000 0.268 0.000 0.826 70 A HN 0.386 nan 8.150 nan 0.000 0.442 71 F N 0.901 120.976 119.950 0.209 0.000 2.126 71 F HA -0.179 4.348 4.527 -0.001 0.000 0.299 71 F C 2.650 178.501 175.800 0.086 0.000 1.096 71 F CA 1.851 59.954 58.000 0.173 0.000 1.255 71 F CB -0.445 38.602 39.000 0.079 0.000 0.997 71 F HN 0.225 nan 8.300 nan 0.000 0.479 72 S N 0.124 116.029 115.700 0.341 0.000 2.353 72 S HA -0.231 4.238 4.470 -0.001 0.000 0.222 72 S C 1.811 176.398 174.600 -0.021 0.000 1.035 72 S CA 1.847 60.166 58.200 0.198 0.000 1.025 72 S CB -0.648 62.871 63.200 0.531 0.000 0.902 72 S HN 0.506 nan 8.310 nan 0.000 0.440 73 D N 0.723 121.155 120.400 0.054 0.000 2.116 73 D HA -0.081 4.558 4.640 -0.001 0.000 0.193 73 D C 2.052 178.281 176.300 -0.117 0.000 0.998 73 D CA 1.389 55.381 54.000 -0.014 0.000 0.836 73 D CB -1.122 39.699 40.800 0.035 0.000 0.951 73 D HN 0.542 nan 8.370 nan 0.000 0.449 74 G N 0.303 109.016 108.800 -0.146 0.000 2.501 74 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 74 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 74 G C 1.396 176.127 174.900 -0.282 0.000 1.114 74 G CA 0.205 45.158 45.100 -0.244 0.000 0.757 74 G HN 0.174 nan 8.290 nan 0.000 0.559 75 L N 0.812 121.792 121.223 -0.406 0.000 2.362 75 L HA 0.188 4.528 4.340 -0.001 0.000 0.219 75 L C 2.852 179.496 176.870 -0.378 0.000 1.134 75 L CA 0.981 55.544 54.840 -0.461 0.000 0.807 75 L CB -0.689 41.000 42.059 -0.616 0.000 0.927 75 L HN 0.277 nan 8.230 nan 0.000 0.447 76 A N -2.095 120.457 122.820 -0.448 0.000 2.238 76 A HA 0.001 4.320 4.320 -0.001 0.000 0.208 76 A C 0.515 177.646 177.584 -0.756 0.000 1.177 76 A CA 0.293 51.994 52.037 -0.558 0.000 0.804 76 A CB -0.823 17.811 19.000 -0.609 0.000 0.823 76 A HN 0.576 nan 8.150 nan 0.000 0.482 77 H N -1.582 117.366 119.070 -0.205 0.000 2.790 77 H HA 0.255 4.811 4.556 -0.001 0.000 0.232 77 H C 0.696 175.916 175.328 -0.180 0.000 1.313 77 H CA -0.640 55.294 56.048 -0.191 0.000 1.011 77 H CB 0.447 30.067 29.762 -0.237 0.000 2.105 77 H HN 0.167 nan 8.280 nan 0.000 0.580 78 L N 0.746 121.892 121.223 -0.127 0.000 2.129 78 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 78 L C 1.410 178.228 176.870 -0.086 0.000 1.087 78 L CA 1.732 56.492 54.840 -0.132 0.000 0.757 78 L CB -0.206 41.749 42.059 -0.174 0.000 0.896 78 L HN 0.514 nan 8.230 nan 0.000 0.434 79 D N -1.305 119.056 120.400 -0.065 0.000 2.349 79 D HA -0.018 4.622 4.640 -0.001 0.000 0.224 79 D C 0.403 176.677 176.300 -0.043 0.000 1.029 79 D CA 0.336 54.308 54.000 -0.048 0.000 0.879 79 D CB 0.106 40.881 40.800 -0.042 0.000 0.906 79 D HN 0.235 nan 8.370 nan 0.000 0.528 80 N N 0.294 118.969 118.700 -0.043 0.000 2.635 80 N HA 0.072 4.811 4.740 -0.001 0.000 0.252 80 N C 0.701 176.167 175.510 -0.073 0.000 1.589 80 N CA -0.049 52.965 53.050 -0.060 0.000 0.828 80 N CB -0.073 38.373 38.487 -0.069 0.000 1.403 80 N HN -0.120 nan 8.380 nan 0.000 0.518 81 L N 0.027 121.228 121.223 -0.038 0.000 2.141 81 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 81 L C 2.252 179.165 176.870 0.072 0.000 1.094 81 L CA 0.936 55.798 54.840 0.037 0.000 0.763 81 L CB -0.071 42.041 42.059 0.089 0.000 0.908 81 L HN 0.331 nan 8.230 nan 0.000 0.437 82 K N 0.222 120.611 120.400 -0.020 0.000 2.026 82 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 82 K C 2.053 178.627 176.600 -0.044 0.000 1.048 82 K CA 1.492 57.739 56.287 -0.067 0.000 0.929 82 K CB -0.296 32.070 32.500 -0.224 0.000 0.713 82 K HN 0.339 nan 8.250 nan 0.000 0.439 83 G N -0.853 107.895 108.800 -0.086 0.000 2.394 83 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.215 83 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.215 83 G C 1.480 176.286 174.900 -0.156 0.000 1.165 83 G CA 1.221 46.261 45.100 -0.100 0.000 0.784 83 G HN 0.378 nan 8.290 nan 0.000 0.535 84 T N -0.359 114.035 114.554 -0.267 0.000 2.904 84 T HA 0.015 4.365 4.350 -0.001 0.000 0.267 84 T C 1.540 175.973 174.700 -0.445 0.000 1.059 84 T CA 0.681 62.496 62.100 -0.474 0.000 1.137 84 T CB -0.246 68.174 68.868 -0.746 0.000 0.879 84 T HN 0.148 nan 8.240 nan 0.000 0.467 85 F N 0.616 120.507 119.950 -0.098 0.000 2.727 85 F HA 0.554 5.080 4.527 -0.001 0.000 0.302 85 F C 2.045 177.835 175.800 -0.016 0.000 1.097 85 F CA -0.375 57.586 58.000 -0.065 0.000 1.330 85 F CB -0.503 38.443 39.000 -0.091 0.000 1.084 85 F HN 0.153 nan 8.300 nan 0.000 0.578 86 A N 0.413 123.308 122.820 0.124 0.000 1.892 86 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 86 A C 2.403 180.055 177.584 0.113 0.000 1.188 86 A CA 2.723 54.834 52.037 0.123 0.000 0.631 86 A CB -1.334 17.710 19.000 0.074 0.000 0.822 86 A HN 0.408 nan 8.150 nan 0.000 0.447 87 T N -1.465 113.136 114.554 0.079 0.000 2.746 87 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 87 T C 1.848 176.616 174.700 0.113 0.000 1.039 87 T CA 1.388 63.530 62.100 0.070 0.000 1.142 87 T CB -0.558 68.333 68.868 0.038 0.000 0.866 87 T HN 0.278 nan 8.240 nan 0.000 0.444 88 L N 0.951 122.278 121.223 0.172 0.000 2.131 88 L HA -0.075 4.265 4.340 -0.001 0.000 0.210 88 L C 3.171 180.224 176.870 0.306 0.000 1.092 88 L CA 1.213 56.208 54.840 0.259 0.000 0.759 88 L CB -0.568 41.674 42.059 0.305 0.000 0.903 88 L HN 0.386 nan 8.230 nan 0.000 0.435 89 S N -0.117 115.716 115.700 0.222 0.000 2.348 89 S HA -0.225 4.244 4.470 -0.001 0.000 0.221 89 S C 1.800 176.480 174.600 0.134 0.000 1.033 89 S CA 1.570 59.919 58.200 0.248 0.000 1.010 89 S CB -0.082 63.271 63.200 0.256 0.000 0.891 89 S HN 0.438 nan 8.310 nan 0.000 0.442 90 E N 0.194 120.445 120.200 0.084 0.000 2.118 90 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 90 E C 2.065 178.643 176.600 -0.036 0.000 0.992 90 E CA 1.281 57.686 56.400 0.008 0.000 0.804 90 E CB -0.262 29.456 29.700 0.030 0.000 0.741 90 E HN 0.375 nan 8.360 nan 0.000 0.458 91 L N 0.362 121.592 121.223 0.012 0.000 2.056 91 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 91 L C 1.922 178.714 176.870 -0.130 0.000 1.078 91 L CA 1.976 56.781 54.840 -0.057 0.000 0.749 91 L CB -0.341 41.694 42.059 -0.041 0.000 0.901 91 L HN 0.090 nan 8.230 nan 0.000 0.433 92 H N -2.457 116.616 119.070 0.004 0.000 2.389 92 H HA -0.151 4.404 4.556 -0.001 0.000 0.299 92 H C 2.364 177.650 175.328 -0.071 0.000 1.081 92 H CA 1.801 57.898 56.048 0.082 0.000 1.345 92 H CB -0.393 29.603 29.762 0.389 0.000 1.393 92 H HN 0.543 nan 8.280 nan 0.000 0.520 93 C N 0.299 119.400 119.300 -0.332 0.000 2.518 93 C HA -0.072 4.387 4.460 -0.001 0.000 0.279 93 C C 2.220 177.009 174.990 -0.334 0.000 1.279 93 C CA 0.919 59.523 59.018 -0.690 0.000 1.703 93 C CB -0.420 26.475 27.740 -1.408 0.000 2.072 93 C HN 0.518 nan 8.230 nan 0.000 0.487 94 D N 0.407 120.647 120.400 -0.268 0.000 2.123 94 D HA -0.038 4.601 4.640 -0.001 0.000 0.200 94 D C 2.295 178.383 176.300 -0.354 0.000 0.976 94 D CA 1.104 54.992 54.000 -0.185 0.000 0.831 94 D CB -0.245 40.521 40.800 -0.055 0.000 0.974 94 D HN 0.455 nan 8.370 nan 0.000 0.469 95 K N 0.214 120.388 120.400 -0.377 0.000 2.161 95 K HA 0.202 4.521 4.320 -0.001 0.000 0.205 95 K C 2.323 178.568 176.600 -0.592 0.000 1.035 95 K CA 0.108 56.151 56.287 -0.408 0.000 0.970 95 K CB -0.459 31.918 32.500 -0.206 0.000 0.866 95 K HN 0.134 nan 8.250 nan 0.000 0.461 96 L N 0.576 121.555 121.223 -0.407 0.000 2.217 96 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 96 L C -0.116 176.676 176.870 -0.129 0.000 1.107 96 L CA 0.553 55.238 54.840 -0.258 0.000 0.783 96 L CB -0.644 41.271 42.059 -0.240 0.000 0.919 96 L HN 0.385 nan 8.230 nan 0.000 0.442 97 H N -1.196 117.888 119.070 0.024 0.000 2.756 97 H HA -0.100 4.456 4.556 -0.001 0.000 0.315 97 H C -0.405 175.018 175.328 0.158 0.000 1.210 97 H CA 0.146 56.242 56.048 0.080 0.000 1.150 97 H CB -2.184 27.625 29.762 0.077 0.000 1.463 97 H HN 0.075 nan 8.280 nan 0.000 0.427 98 V N 1.426 121.449 119.914 0.182 0.000 2.383 98 V HA 0.056 4.176 4.120 -0.001 0.000 0.275 98 V C 0.977 177.092 176.094 0.035 0.000 1.036 98 V CA -0.653 61.632 62.300 -0.025 0.000 0.889 98 V CB 1.877 33.518 31.823 -0.303 0.000 0.985 98 V HN 0.287 nan 8.190 nan 0.000 0.459 99 D N 7.228 127.652 120.400 0.039 0.000 2.472 99 D HA 0.063 4.702 4.640 -0.001 0.000 0.248 99 D C -1.538 174.484 176.300 -0.464 0.000 1.174 99 D CA -1.507 52.437 54.000 -0.093 0.000 0.883 99 D CB 1.816 42.629 40.800 0.020 0.000 1.149 99 D HN 0.229 nan 8.370 nan 0.000 0.488 100 P HA -0.157 nan 4.420 nan 0.000 0.220 100 P C 0.968 177.943 177.300 -0.542 0.000 1.144 100 P CA 0.923 63.531 63.100 -0.820 0.000 0.800 100 P CB 0.289 31.640 31.700 -0.582 0.000 0.772 101 E N -0.080 119.927 120.200 -0.322 0.000 2.160 101 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 101 E C 1.759 178.245 176.600 -0.191 0.000 0.991 101 E CA 1.371 57.665 56.400 -0.176 0.000 0.810 101 E CB -0.979 28.670 29.700 -0.085 0.000 0.742 101 E HN 0.164 nan 8.360 nan 0.000 0.466 102 N N -0.434 118.092 118.700 -0.290 0.000 2.205 102 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 102 N C 1.415 176.837 175.510 -0.146 0.000 1.015 102 N CA 1.179 54.096 53.050 -0.222 0.000 0.862 102 N CB -0.298 38.034 38.487 -0.258 0.000 0.986 102 N HN 0.243 nan 8.380 nan 0.000 0.429 103 F N 1.289 121.187 119.950 -0.087 0.000 2.146 103 F HA 0.042 4.568 4.527 -0.001 0.000 0.298 103 F C 2.535 178.290 175.800 -0.075 0.000 1.096 103 F CA 0.420 58.360 58.000 -0.100 0.000 1.275 103 F CB -0.854 38.059 39.000 -0.143 0.000 1.008 103 F HN -0.019 nan 8.300 nan 0.000 0.480 104 R N 0.679 121.224 120.500 0.075 0.000 2.081 104 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 104 R C 2.174 178.466 176.300 -0.014 0.000 1.131 104 R CA 1.199 57.318 56.100 0.031 0.000 0.960 104 R CB -0.448 29.850 30.300 -0.003 0.000 0.856 104 R HN 0.298 nan 8.270 nan 0.000 0.436 105 L N 0.495 121.661 121.223 -0.096 0.000 2.046 105 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 105 L C 2.468 179.291 176.870 -0.079 0.000 1.077 105 L CA 0.707 55.412 54.840 -0.224 0.000 0.747 105 L CB -0.464 41.301 42.059 -0.491 0.000 0.896 105 L HN 0.248 nan 8.230 nan 0.000 0.432 106 L N 0.305 121.521 121.223 -0.012 0.000 2.201 106 L HA -0.039 4.301 4.340 -0.001 0.000 0.212 106 L C 2.276 179.158 176.870 0.019 0.000 1.105 106 L CA 1.761 56.617 54.840 0.027 0.000 0.775 106 L CB -0.811 41.280 42.059 0.053 0.000 0.913 106 L HN 0.119 nan 8.230 nan 0.000 0.440 107 G N -0.839 107.983 108.800 0.038 0.000 2.408 107 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 107 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 107 G C 1.408 176.355 174.900 0.078 0.000 1.150 107 G CA 0.702 45.837 45.100 0.059 0.000 0.776 107 G HN 0.426 nan 8.290 nan 0.000 0.542 108 N N 0.317 119.063 118.700 0.076 0.000 2.142 108 N HA -0.075 4.664 4.740 -0.001 0.000 0.186 108 N C 2.323 177.897 175.510 0.107 0.000 1.023 108 N CA 0.907 54.022 53.050 0.107 0.000 0.852 108 N CB -0.434 38.128 38.487 0.126 0.000 0.998 108 N HN 0.185 nan 8.380 nan 0.000 0.424 109 V N 1.226 121.202 119.914 0.103 0.000 2.358 109 V HA -0.142 3.977 4.120 -0.001 0.000 0.246 109 V C 2.315 178.417 176.094 0.013 0.000 1.047 109 V CA 0.912 63.255 62.300 0.070 0.000 1.035 109 V CB -0.506 31.366 31.823 0.081 0.000 0.658 109 V HN 0.192 nan 8.190 nan 0.000 0.452 110 L N 0.145 121.368 121.223 -0.000 0.000 2.042 110 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 110 L C 2.365 179.217 176.870 -0.030 0.000 1.076 110 L CA 1.914 56.734 54.840 -0.034 0.000 0.749 110 L CB -0.621 41.388 42.059 -0.083 0.000 0.893 110 L HN 0.139 nan 8.230 nan 0.000 0.432 111 V N -1.295 118.640 119.914 0.036 0.000 2.343 111 V HA -0.343 3.776 4.120 -0.001 0.000 0.247 111 V C 2.645 178.683 176.094 -0.093 0.000 1.051 111 V CA 1.852 64.180 62.300 0.047 0.000 1.036 111 V CB -0.823 31.136 31.823 0.226 0.000 0.654 111 V HN 0.626 nan 8.190 nan 0.000 0.451 112 C N -0.781 118.505 119.300 -0.022 0.000 2.440 112 C HA -0.080 4.380 4.460 -0.001 0.000 0.278 112 C C 2.752 177.697 174.990 -0.075 0.000 1.295 112 C CA 0.716 59.712 59.018 -0.037 0.000 1.738 112 C CB -0.739 26.992 27.740 -0.016 0.000 1.987 112 C HN 0.443 nan 8.230 nan 0.000 0.492 113 V N 0.820 120.688 119.914 -0.077 0.000 2.427 113 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 113 V C 2.269 178.305 176.094 -0.098 0.000 1.051 113 V CA 1.669 63.939 62.300 -0.050 0.000 1.048 113 V CB -0.493 31.297 31.823 -0.055 0.000 0.666 113 V HN 0.553 nan 8.190 nan 0.000 0.456 114 L N -0.103 120.968 121.223 -0.252 0.000 2.072 114 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 114 L C 2.763 179.323 176.870 -0.516 0.000 1.079 114 L CA 1.440 56.062 54.840 -0.363 0.000 0.752 114 L CB -0.845 40.773 42.059 -0.737 0.000 0.906 114 L HN 0.339 nan 8.230 nan 0.000 0.436 115 A N -0.754 121.608 122.820 -0.763 0.000 1.883 115 A HA -0.305 4.014 4.320 -0.001 0.000 0.217 115 A C 2.252 179.821 177.584 -0.026 0.000 1.186 115 A CA 1.942 53.784 52.037 -0.326 0.000 0.624 115 A CB -1.095 17.877 19.000 -0.048 0.000 0.822 115 A HN 0.532 nan 8.150 nan 0.000 0.444 116 H N -2.171 116.821 119.070 -0.131 0.000 2.290 116 H HA -0.245 4.310 4.556 -0.001 0.000 0.298 116 H C 2.256 177.535 175.328 -0.082 0.000 1.087 116 H CA 2.123 58.121 56.048 -0.084 0.000 1.291 116 H CB -0.140 29.566 29.762 -0.093 0.000 1.369 116 H HN 0.652 nan 8.280 nan 0.000 0.492 117 H N -0.294 118.557 119.070 -0.366 0.000 2.428 117 H HA -0.082 4.473 4.556 -0.001 0.000 0.296 117 H C 1.521 176.408 175.328 -0.734 0.000 1.062 117 H CA 1.689 57.355 56.048 -0.636 0.000 1.350 117 H CB -0.260 29.054 29.762 -0.747 0.000 1.403 117 H HN 0.280 nan 8.280 nan 0.000 0.533 118 F N -0.715 119.123 119.950 -0.187 0.000 2.714 118 F HA 0.257 4.784 4.527 -0.001 0.000 0.294 118 F C 2.044 177.807 175.800 -0.061 0.000 1.120 118 F CA 0.647 58.539 58.000 -0.179 0.000 1.398 118 F CB -0.108 38.822 39.000 -0.117 0.000 1.120 118 F HN 0.405 nan 8.300 nan 0.000 0.589 119 G N 0.857 109.708 108.800 0.086 0.000 2.556 119 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.283 119 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.283 119 G C 1.211 176.207 174.900 0.161 0.000 1.177 119 G CA 0.494 45.654 45.100 0.099 0.000 0.978 119 G HN 0.250 nan 8.290 nan 0.000 0.554 120 K N 0.674 121.142 120.400 0.113 0.000 2.211 120 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 120 K C 2.400 179.073 176.600 0.122 0.000 1.047 120 K CA 1.993 58.344 56.287 0.106 0.000 0.935 120 K CB -0.226 32.314 32.500 0.068 0.000 0.728 120 K HN 0.587 nan 8.250 nan 0.000 0.452 121 E N -0.255 120.033 120.200 0.147 0.000 2.110 121 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 121 E C 0.031 176.734 176.600 0.172 0.000 0.988 121 E CA 0.498 56.982 56.400 0.140 0.000 0.804 121 E CB -0.009 29.785 29.700 0.157 0.000 0.745 121 E HN 0.168 nan 8.360 nan 0.000 0.458 122 F N 3.018 123.011 119.950 0.071 0.000 2.678 122 F HA 0.028 4.554 4.527 -0.001 0.000 0.358 122 F C 0.351 176.187 175.800 0.059 0.000 1.256 122 F CA -0.030 58.002 58.000 0.053 0.000 1.278 122 F CB -0.517 38.533 39.000 0.083 0.000 1.681 122 F HN -0.157 nan 8.300 nan 0.000 0.661 123 T N 2.003 116.515 114.554 -0.070 0.000 2.766 123 T HA 0.187 4.536 4.350 -0.001 0.000 0.295 123 T C -1.555 173.049 174.700 -0.160 0.000 1.024 123 T CA -1.359 60.700 62.100 -0.067 0.000 1.018 123 T CB 0.995 69.842 68.868 -0.035 0.000 1.002 123 T HN 0.180 nan 8.240 nan 0.000 0.532 124 P HA 0.022 nan 4.420 nan 0.000 0.216 124 P C -1.526 175.721 177.300 -0.088 0.000 1.150 124 P CA 1.035 64.093 63.100 -0.069 0.000 0.837 124 P CB -0.945 30.746 31.700 -0.015 0.000 0.786 125 P HA -0.056 nan 4.420 nan 0.000 0.218 125 P C 1.517 178.775 177.300 -0.070 0.000 1.152 125 P CA 0.901 63.979 63.100 -0.037 0.000 0.826 125 P CB -0.277 31.425 31.700 0.003 0.000 0.790 126 V N -0.078 119.753 119.914 -0.138 0.000 2.427 126 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 126 V C 2.644 178.567 176.094 -0.284 0.000 1.051 126 V CA 1.742 63.948 62.300 -0.156 0.000 1.048 126 V CB -1.108 30.605 31.823 -0.183 0.000 0.666 126 V HN 0.185 nan 8.190 nan 0.000 0.456 127 Q N 0.132 119.579 119.800 -0.588 0.000 2.020 127 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 127 Q C 2.327 178.293 176.000 -0.057 0.000 0.982 127 Q CA 2.068 57.571 55.803 -0.500 0.000 0.838 127 Q CB -0.320 28.206 28.738 -0.353 0.000 0.899 127 Q HN 0.601 nan 8.270 nan 0.000 0.423 128 A N 0.895 123.682 122.820 -0.055 0.000 1.948 128 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 128 A C 2.271 179.855 177.584 -0.001 0.000 1.177 128 A CA 2.046 54.080 52.037 -0.004 0.000 0.636 128 A CB -1.039 17.954 19.000 -0.012 0.000 0.815 128 A HN 0.596 nan 8.150 nan 0.000 0.449 129 A N -1.771 121.040 122.820 -0.015 0.000 1.877 129 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 129 A C 2.083 179.617 177.584 -0.083 0.000 1.186 129 A CA 1.545 53.540 52.037 -0.070 0.000 0.620 129 A CB -0.762 18.189 19.000 -0.082 0.000 0.822 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 Y N 0.241 120.565 120.300 0.040 0.000 2.439 130 Y HA -0.144 4.405 4.550 -0.001 0.000 0.292 130 Y C 2.770 178.752 175.900 0.137 0.000 1.130 130 Y CA 1.435 59.624 58.100 0.148 0.000 1.254 130 Y CB 0.051 38.702 38.460 0.318 0.000 1.000 130 Y HN 0.338 nan 8.280 nan 0.000 0.554 131 Q N 0.416 120.337 119.800 0.202 0.000 2.079 131 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 131 Q C 1.965 178.014 176.000 0.081 0.000 0.974 131 Q CA 1.263 57.154 55.803 0.146 0.000 0.840 131 Q CB -0.243 28.559 28.738 0.106 0.000 0.898 131 Q HN 0.498 nan 8.270 nan 0.000 0.430 132 K N 0.108 120.522 120.400 0.024 0.000 2.097 132 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 132 K C 2.215 178.796 176.600 -0.031 0.000 1.049 132 K CA 1.111 57.384 56.287 -0.022 0.000 0.933 132 K CB -0.004 32.448 32.500 -0.080 0.000 0.717 132 K HN -0.011 nan 8.250 nan 0.000 0.442 133 V N 1.331 121.219 119.914 -0.044 0.000 2.270 133 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 133 V C 2.404 178.532 176.094 0.058 0.000 1.043 133 V CA 1.887 64.148 62.300 -0.065 0.000 1.014 133 V CB -0.562 31.155 31.823 -0.176 0.000 0.645 133 V HN 0.228 nan 8.190 nan 0.000 0.447 134 V N -0.526 119.501 119.914 0.189 0.000 2.490 134 V HA -0.128 3.991 4.120 -0.001 0.000 0.250 134 V C 2.443 178.607 176.094 0.117 0.000 1.061 134 V CA 1.911 64.352 62.300 0.235 0.000 1.064 134 V CB -1.364 30.601 31.823 0.237 0.000 0.670 134 V HN 0.384 nan 8.190 nan 0.000 0.461 135 A N 1.367 124.234 122.820 0.079 0.000 1.898 135 A HA 0.119 4.438 4.320 -0.001 0.000 0.216 135 A C 2.395 179.991 177.584 0.021 0.000 1.181 135 A CA 1.794 53.861 52.037 0.049 0.000 0.620 135 A CB -1.452 17.573 19.000 0.042 0.000 0.819 135 A HN 0.680 nan 8.150 nan 0.000 0.442 136 G N -0.524 108.277 108.800 0.002 0.000 2.402 136 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.216 136 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.216 136 G C 1.483 176.359 174.900 -0.041 0.000 1.162 136 G CA 1.232 46.320 45.100 -0.020 0.000 0.777 136 G HN 0.309 nan 8.290 nan 0.000 0.539 137 V N 1.486 121.357 119.914 -0.072 0.000 2.407 137 V HA -0.107 4.012 4.120 -0.001 0.000 0.248 137 V C 3.280 179.219 176.094 -0.259 0.000 1.055 137 V CA 1.946 64.114 62.300 -0.220 0.000 1.049 137 V CB -0.747 30.946 31.823 -0.216 0.000 0.662 137 V HN 0.471 nan 8.190 nan 0.000 0.455 138 A N 0.525 123.289 122.820 -0.093 0.000 1.898 138 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 138 A C 2.065 179.657 177.584 0.014 0.000 1.181 138 A CA 1.823 53.852 52.037 -0.014 0.000 0.620 138 A CB -0.596 18.453 19.000 0.083 0.000 0.819 138 A HN 0.582 nan 8.150 nan 0.000 0.442 139 N N 0.640 119.347 118.700 0.012 0.000 2.188 139 N HA -0.077 4.662 4.740 -0.001 0.000 0.184 139 N C 1.803 177.352 175.510 0.065 0.000 1.018 139 N CA 1.495 54.572 53.050 0.045 0.000 0.858 139 N CB -0.551 37.958 38.487 0.037 0.000 0.989 139 N HN 0.475 nan 8.380 nan 0.000 0.426 140 A N 0.918 123.742 122.820 0.007 0.000 1.929 140 A HA 0.029 4.349 4.320 -0.001 0.000 0.216 140 A C 2.307 179.925 177.584 0.056 0.000 1.176 140 A CA 0.741 52.803 52.037 0.041 0.000 0.628 140 A CB -0.558 18.489 19.000 0.078 0.000 0.816 140 A HN 0.189 nan 8.150 nan 0.000 0.444 141 L N -1.111 120.034 121.223 -0.130 0.000 2.240 141 L HA -0.053 4.286 4.340 -0.001 0.000 0.211 141 L C 2.804 179.790 176.870 0.194 0.000 1.106 141 L CA 0.795 55.520 54.840 -0.192 0.000 0.793 141 L CB -0.233 41.262 42.059 -0.940 0.000 0.927 141 L HN 0.425 nan 8.230 nan 0.000 0.446 142 A N -1.717 121.213 122.820 0.182 0.000 2.132 142 A HA -0.159 4.160 4.320 -0.001 0.000 0.213 142 A C 2.132 179.891 177.584 0.292 0.000 1.154 142 A CA 0.398 52.505 52.037 0.118 0.000 0.753 142 A CB -0.697 18.287 19.000 -0.027 0.000 0.826 142 A HN 0.414 nan 8.150 nan 0.000 0.469 143 H N 0.641 119.822 119.070 0.186 0.000 2.353 143 H HA -0.105 4.450 4.556 -0.001 0.000 0.298 143 H C 0.642 176.100 175.328 0.217 0.000 1.103 143 H CA 1.690 57.838 56.048 0.166 0.000 1.293 143 H CB 0.199 30.027 29.762 0.110 0.000 1.372 143 H HN 0.199 nan 8.280 nan 0.000 0.501 144 K N 0.649 121.192 120.400 0.239 0.000 2.458 144 K HA 0.001 4.320 4.320 -0.001 0.000 0.194 144 K C -0.297 176.429 176.600 0.211 0.000 1.024 144 K CA -0.148 56.224 56.287 0.143 0.000 1.108 144 K CB -0.494 32.098 32.500 0.154 0.000 0.846 144 K HN 0.244 nan 8.250 nan 0.000 0.518 145 Y N 1.546 121.915 120.300 0.115 0.000 2.379 145 Y HA 0.048 4.598 4.550 -0.001 0.000 0.337 145 Y C 1.171 177.156 175.900 0.140 0.000 1.238 145 Y CA 0.226 58.393 58.100 0.111 0.000 1.405 145 Y CB 0.488 38.989 38.460 0.068 0.000 1.310 145 Y HN 0.335 nan 8.280 nan 0.000 0.569 146 H N 0.000 119.131 119.070 0.101 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.082 56.048 0.056 0.000 1.023 146 H CB 0.000 29.768 29.762 0.010 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496