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 2qq4_1_F DATA FIRST_RESID 3 DATA SEQUENCE VLDELYREIL LDHYQSPRNF GVLPQATKQA GGMNPSCGDQ VEVMVLLEGD DATA SEQUENCE TIADIRFQGQ GCAISTASAS LMTEAVKGKK VAEALELSRK FQAMVVEGAP DATA SEQUENCE PDPTLGDLLA LQGVAKLPAR VKCATLAWHA LEEALR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.002 176.094 -0.153 0.000 1.182 3 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 3 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 4 L N 2.341 123.434 121.223 -0.217 0.000 2.021 4 L HA -0.158 4.182 4.340 0.001 0.000 0.215 4 L C 1.826 178.372 176.870 -0.540 0.000 1.074 4 L CA 2.791 57.361 54.840 -0.451 0.000 0.760 4 L CB -0.428 41.389 42.059 -0.403 0.000 0.889 4 L HN 0.941 nan 8.230 nan 0.000 0.433 5 D N -1.085 119.162 120.400 -0.256 0.000 2.144 5 D HA -0.177 4.464 4.640 0.001 0.000 0.199 5 D C 2.048 178.316 176.300 -0.055 0.000 0.984 5 D CA 1.431 55.365 54.000 -0.109 0.000 0.834 5 D CB -0.037 40.742 40.800 -0.035 0.000 0.955 5 D HN 0.521 nan 8.370 nan 0.000 0.465 6 E N 0.154 120.313 120.200 -0.070 0.000 2.072 6 E HA -0.083 4.268 4.350 0.001 0.000 0.191 6 E C 2.126 178.722 176.600 -0.007 0.000 0.985 6 E CA 0.486 56.871 56.400 -0.025 0.000 0.801 6 E CB -0.076 29.607 29.700 -0.028 0.000 0.750 6 E HN 0.292 nan 8.360 nan 0.000 0.452 7 L N 0.156 121.344 121.223 -0.058 0.000 2.093 7 L HA -0.160 4.180 4.340 0.001 0.000 0.208 7 L C 2.311 179.269 176.870 0.145 0.000 1.085 7 L CA 0.782 55.622 54.840 0.000 0.000 0.755 7 L CB -0.284 41.738 42.059 -0.062 0.000 0.904 7 L HN 0.160 nan 8.230 nan 0.000 0.435 8 Y N 0.309 120.634 120.300 0.041 0.000 2.200 8 Y HA -0.140 4.410 4.550 0.001 0.000 0.290 8 Y C 2.730 178.663 175.900 0.055 0.000 1.137 8 Y CA 0.680 58.811 58.100 0.051 0.000 1.163 8 Y CB -0.720 37.763 38.460 0.038 0.000 0.988 8 Y HN 0.092 nan 8.280 nan 0.000 0.518 9 R N -0.114 120.508 120.500 0.203 0.000 2.083 9 R HA -0.210 4.130 4.340 0.001 0.000 0.237 9 R C 2.075 178.446 176.300 0.117 0.000 1.137 9 R CA 1.686 57.862 56.100 0.126 0.000 0.951 9 R CB -0.337 30.011 30.300 0.080 0.000 0.851 9 R HN 0.193 nan 8.270 nan 0.000 0.434 10 E N 0.988 121.255 120.200 0.112 0.000 2.150 10 E HA -0.097 4.254 4.350 0.001 0.000 0.193 10 E C 1.784 178.459 176.600 0.126 0.000 0.985 10 E CA 0.984 57.443 56.400 0.098 0.000 0.814 10 E CB -0.086 29.658 29.700 0.074 0.000 0.752 10 E HN 0.282 nan 8.360 nan 0.000 0.466 11 I N -0.073 120.601 120.570 0.174 0.000 2.202 11 I HA -0.269 3.901 4.170 0.001 0.000 0.242 11 I C 2.173 178.453 176.117 0.272 0.000 1.091 11 I CA 0.843 62.281 61.300 0.231 0.000 1.368 11 I CB -0.254 37.902 38.000 0.259 0.000 1.058 11 I HN 0.149 nan 8.210 nan 0.000 0.410 12 L N 0.274 121.619 121.223 0.204 0.000 2.042 12 L HA -0.237 4.103 4.340 0.001 0.000 0.210 12 L C 2.558 179.552 176.870 0.205 0.000 1.076 12 L CA 1.385 56.335 54.840 0.184 0.000 0.749 12 L CB -0.600 41.526 42.059 0.112 0.000 0.893 12 L HN 0.292 nan 8.230 nan 0.000 0.432 13 L N -0.362 120.960 121.223 0.165 0.000 1.994 13 L HA -0.243 4.097 4.340 0.001 0.000 0.208 13 L C 2.379 179.358 176.870 0.181 0.000 1.071 13 L CA 1.577 56.526 54.840 0.181 0.000 0.745 13 L CB -0.758 41.374 42.059 0.123 0.000 0.892 13 L HN 0.297 nan 8.230 nan 0.000 0.431 14 D N -0.597 119.865 120.400 0.104 0.000 2.133 14 D HA -0.250 4.390 4.640 0.001 0.000 0.195 14 D C 2.143 178.410 176.300 -0.055 0.000 0.997 14 D CA 1.567 55.565 54.000 -0.003 0.000 0.840 14 D CB -0.004 40.757 40.800 -0.066 0.000 0.947 14 D HN 0.324 nan 8.370 nan 0.000 0.452 15 H N -1.682 117.449 119.070 0.103 0.000 2.470 15 H HA -0.074 4.482 4.556 0.001 0.000 0.289 15 H C 1.582 176.988 175.328 0.130 0.000 1.033 15 H CA 1.149 57.258 56.048 0.101 0.000 1.331 15 H CB -0.209 29.609 29.762 0.094 0.000 1.414 15 H HN 0.346 nan 8.280 nan 0.000 0.545 16 Y N 1.966 122.347 120.300 0.135 0.000 2.220 16 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 16 Y C 2.304 178.226 175.900 0.036 0.000 1.129 16 Y CA 1.076 59.227 58.100 0.085 0.000 1.161 16 Y CB 0.086 38.587 38.460 0.067 0.000 0.997 16 Y HN -0.025 nan 8.280 nan 0.000 0.522 17 Q N -0.059 119.677 119.800 -0.107 0.000 2.083 17 Q HA 0.039 4.379 4.340 0.001 0.000 0.198 17 Q C 0.482 176.369 176.000 -0.189 0.000 0.969 17 Q CA 1.375 57.043 55.803 -0.225 0.000 0.838 17 Q CB -0.088 28.613 28.738 -0.062 0.000 0.900 17 Q HN 0.335 nan 8.270 nan 0.000 0.436 18 S N 2.173 117.808 115.700 -0.108 0.000 2.060 18 S HA 0.261 4.732 4.470 0.001 0.000 0.156 18 S C -2.522 172.059 174.600 -0.031 0.000 1.690 18 S CA -0.994 57.149 58.200 -0.095 0.000 1.238 18 S CB 1.294 64.441 63.200 -0.088 0.000 1.150 18 S HN 0.102 nan 8.310 nan 0.000 0.437 19 P HA 0.162 nan 4.420 nan 0.000 0.263 19 P C -0.212 177.221 177.300 0.222 0.000 1.195 19 P CA -0.305 62.918 63.100 0.205 0.000 0.762 19 P CB 0.586 32.455 31.700 0.282 0.000 0.799 20 R N 2.900 123.571 120.500 0.284 0.000 2.615 20 R HA 0.130 4.471 4.340 0.001 0.000 0.270 20 R C 0.867 177.334 176.300 0.278 0.000 1.081 20 R CA -0.121 56.111 56.100 0.219 0.000 1.154 20 R CB -0.838 29.579 30.300 0.195 0.000 1.063 20 R HN 0.468 nan 8.270 nan 0.000 0.519 21 N N -0.484 118.313 118.700 0.161 0.000 2.710 21 N HA -0.280 4.461 4.740 0.001 0.000 0.249 21 N C -1.067 174.461 175.510 0.031 0.000 1.059 21 N CA 0.497 53.614 53.050 0.112 0.000 0.720 21 N CB -1.220 37.342 38.487 0.125 0.000 0.983 21 N HN 0.400 nan 8.380 nan 0.000 0.544 22 F N 0.655 120.485 119.950 -0.200 0.000 2.412 22 F HA 0.622 5.150 4.527 0.002 0.000 0.348 22 F C 1.312 176.910 175.800 -0.337 0.000 1.102 22 F CA 1.255 58.930 58.000 -0.542 0.000 1.196 22 F CB 0.579 39.298 39.000 -0.469 0.000 1.144 22 F HN 0.187 nan 8.300 nan 0.000 0.541 23 G N 3.292 111.537 108.800 -0.925 0.000 2.288 23 G HA2 0.280 4.241 3.960 0.001 0.000 0.227 23 G HA3 0.280 4.241 3.960 0.001 0.000 0.227 23 G C -2.169 172.487 174.900 -0.407 0.000 1.339 23 G CA -0.372 44.427 45.100 -0.501 0.000 1.057 23 G HN 0.778 nan 8.290 nan 0.000 0.470 24 V N 0.548 120.329 119.914 -0.222 0.000 2.925 24 V HA 0.669 4.790 4.120 0.001 0.000 0.311 24 V C -0.130 175.902 176.094 -0.103 0.000 1.104 24 V CA -0.685 61.519 62.300 -0.160 0.000 0.954 24 V CB 1.855 33.601 31.823 -0.127 0.000 1.022 24 V HN 0.726 nan 8.190 nan 0.000 0.427 25 L N 5.904 127.078 121.223 -0.083 0.000 2.264 25 L HA 0.390 4.731 4.340 0.001 0.000 0.289 25 L C -1.018 175.825 176.870 -0.046 0.000 1.044 25 L CA -1.411 53.395 54.840 -0.056 0.000 0.807 25 L CB 2.288 44.318 42.059 -0.047 0.000 1.192 25 L HN 0.545 nan 8.230 nan 0.000 0.425 26 P HA -0.162 nan 4.420 nan 0.000 0.212 26 P C -0.047 177.238 177.300 -0.025 0.000 1.180 26 P CA 1.198 64.279 63.100 -0.030 0.000 0.906 26 P CB 0.301 31.986 31.700 -0.025 0.000 0.782 27 Q N 0.342 120.129 119.800 -0.022 0.000 3.091 27 Q HA 0.487 4.828 4.340 0.001 0.000 0.301 27 Q C -0.097 175.892 176.000 -0.019 0.000 1.337 27 Q CA -0.432 55.360 55.803 -0.018 0.000 1.083 27 Q CB 0.204 28.934 28.738 -0.014 0.000 1.477 27 Q HN 0.175 nan 8.270 nan 0.000 0.537 28 A N 0.664 123.471 122.820 -0.022 0.000 2.409 28 A HA 0.285 4.606 4.320 0.001 0.000 0.262 28 A C 1.205 178.779 177.584 -0.017 0.000 1.113 28 A CA -0.206 51.817 52.037 -0.022 0.000 0.790 28 A CB 0.505 19.488 19.000 -0.028 0.000 1.046 28 A HN 0.413 nan 8.150 nan 0.000 0.496 29 T N 1.182 115.728 114.554 -0.014 0.000 2.708 29 T HA -0.032 4.318 4.350 0.001 0.000 0.266 29 T C 0.851 175.545 174.700 -0.010 0.000 1.037 29 T CA 1.946 64.039 62.100 -0.011 0.000 1.146 29 T CB -0.144 68.719 68.868 -0.008 0.000 0.865 29 T HN 0.713 nan 8.240 nan 0.000 0.435 30 K N 0.498 120.891 120.400 -0.012 0.000 2.557 30 K HA 0.330 4.650 4.320 0.001 0.000 0.257 30 K C -1.592 175.000 176.600 -0.014 0.000 0.933 30 K CA -0.607 55.674 56.287 -0.010 0.000 0.820 30 K CB 1.941 34.437 32.500 -0.005 0.000 1.330 30 K HN 0.085 nan 8.250 nan 0.000 0.432 31 Q N 2.252 122.044 119.800 -0.014 0.000 2.306 31 Q HA 0.854 5.194 4.340 0.001 0.000 0.269 31 Q C -1.737 174.258 176.000 -0.009 0.000 1.053 31 Q CA -0.782 55.011 55.803 -0.016 0.000 0.879 31 Q CB 2.119 30.844 28.738 -0.021 0.000 1.344 31 Q HN 0.677 nan 8.270 nan 0.000 0.464 32 A N 0.648 123.463 122.820 -0.008 0.000 2.566 32 A HA 0.724 5.045 4.320 0.001 0.000 0.297 32 A C -0.982 176.604 177.584 0.004 0.000 1.059 32 A CA -0.079 51.959 52.037 0.001 0.000 0.691 32 A CB 1.572 20.576 19.000 0.007 0.000 1.282 32 A HN 0.773 nan 8.150 nan 0.000 0.401 33 G N -0.464 108.342 108.800 0.011 0.000 2.568 33 G HA2 0.849 4.809 3.960 0.001 0.000 0.313 33 G HA3 0.849 4.809 3.960 0.001 0.000 0.313 33 G C -0.146 174.771 174.900 0.029 0.000 1.227 33 G CA -0.418 44.692 45.100 0.016 0.000 0.979 33 G HN 1.691 nan 8.290 nan 0.000 0.486 34 G N -1.017 107.805 108.800 0.037 0.000 2.742 34 G HA2 0.574 4.534 3.960 0.001 0.000 0.296 34 G HA3 0.574 4.534 3.960 0.001 0.000 0.296 34 G C -1.300 173.631 174.900 0.051 0.000 1.436 34 G CA -0.700 44.431 45.100 0.050 0.000 0.928 34 G HN 0.584 nan 8.290 nan 0.000 0.520 35 M N 0.815 120.446 119.600 0.051 0.000 2.501 35 M HA 0.392 4.873 4.480 0.001 0.000 0.293 35 M C -0.742 175.590 176.300 0.054 0.000 1.192 35 M CA -0.779 54.550 55.300 0.049 0.000 0.886 35 M CB 2.856 35.478 32.600 0.037 0.000 1.710 35 M HN 0.495 nan 8.290 nan 0.000 0.457 36 N N 1.994 120.727 118.700 0.055 0.000 2.430 36 N HA 0.518 5.259 4.740 0.001 0.000 0.292 36 N C -2.086 173.450 175.510 0.042 0.000 1.051 36 N CA -1.684 51.400 53.050 0.056 0.000 0.917 36 N CB 1.843 40.368 38.487 0.063 0.000 1.164 36 N HN 0.306 nan 8.380 nan 0.000 0.484 37 P HA -0.030 nan 4.420 nan 0.000 0.217 37 P C 0.702 178.019 177.300 0.027 0.000 1.153 37 P CA 0.852 63.969 63.100 0.028 0.000 0.843 37 P CB 0.207 31.921 31.700 0.023 0.000 0.794 38 S N -1.505 114.213 115.700 0.030 0.000 2.470 38 S HA -0.032 4.439 4.470 0.001 0.000 0.225 38 S C 2.098 176.715 174.600 0.028 0.000 1.006 38 S CA 0.822 59.038 58.200 0.027 0.000 0.934 38 S CB -1.283 61.933 63.200 0.026 0.000 0.778 38 S HN 0.258 nan 8.310 nan 0.000 0.517 39 C N 0.522 119.842 119.300 0.035 0.000 3.545 39 C HA 0.622 5.082 4.460 0.001 0.000 0.368 39 C C 1.666 176.680 174.990 0.040 0.000 1.400 39 C CA 0.340 59.380 59.018 0.036 0.000 1.848 39 C CB -0.483 27.282 27.740 0.041 0.000 2.576 39 C HN 0.913 nan 8.230 nan 0.000 0.683 40 G N 2.602 111.427 108.800 0.041 0.000 2.212 40 G HA2 -0.141 3.820 3.960 0.001 0.000 0.255 40 G HA3 -0.141 3.820 3.960 0.001 0.000 0.255 40 G C -0.669 174.262 174.900 0.051 0.000 1.062 40 G CA 0.470 45.595 45.100 0.042 0.000 0.815 40 G HN 0.607 nan 8.290 nan 0.000 0.497 41 D N 0.022 120.457 120.400 0.058 0.000 2.256 41 D HA 0.444 5.085 4.640 0.001 0.000 0.250 41 D C 0.421 176.762 176.300 0.069 0.000 1.093 41 D CA 0.314 54.355 54.000 0.069 0.000 0.882 41 D CB 1.418 42.262 40.800 0.074 0.000 1.185 41 D HN 0.471 nan 8.370 nan 0.000 0.437 42 Q N 1.216 121.061 119.800 0.076 0.000 2.337 42 Q HA 0.568 4.909 4.340 0.001 0.000 0.270 42 Q C -1.648 174.403 176.000 0.084 0.000 1.043 42 Q CA -0.706 55.139 55.803 0.070 0.000 0.794 42 Q CB 1.812 30.585 28.738 0.059 0.000 1.281 42 Q HN 0.231 nan 8.270 nan 0.000 0.446 43 V N 1.975 121.932 119.914 0.071 0.000 3.159 43 V HA 0.583 4.703 4.120 0.001 0.000 0.308 43 V C -1.412 174.711 176.094 0.049 0.000 1.190 43 V CA -0.886 61.463 62.300 0.081 0.000 1.037 43 V CB 2.222 34.081 31.823 0.061 0.000 1.060 43 V HN 0.920 nan 8.190 nan 0.000 0.437 44 E N 0.675 120.904 120.200 0.047 0.000 2.307 44 E HA 0.694 5.045 4.350 0.001 0.000 0.280 44 E C -2.136 174.471 176.600 0.012 0.000 0.900 44 E CA -0.674 55.733 56.400 0.012 0.000 0.790 44 E CB 2.229 31.922 29.700 -0.012 0.000 1.261 44 E HN 0.297 nan 8.360 nan 0.000 0.405 45 V N 4.444 124.355 119.914 -0.004 0.000 2.513 45 V HA 0.499 4.620 4.120 0.001 0.000 0.299 45 V C -0.143 175.934 176.094 -0.027 0.000 1.035 45 V CA -0.483 61.809 62.300 -0.014 0.000 0.889 45 V CB 1.482 33.274 31.823 -0.053 0.000 0.988 45 V HN 0.782 nan 8.190 nan 0.000 0.440 46 M N 5.531 125.112 119.600 -0.033 0.000 2.393 46 M HA 0.751 5.232 4.480 0.001 0.000 0.316 46 M C -0.895 175.385 176.300 -0.034 0.000 1.087 46 M CA -0.850 54.428 55.300 -0.037 0.000 0.937 46 M CB 2.204 34.774 32.600 -0.050 0.000 1.668 46 M HN 0.554 nan 8.290 nan 0.000 0.438 47 V N 1.276 121.173 119.914 -0.028 0.000 2.962 47 V HA 0.802 4.922 4.120 0.001 0.000 0.313 47 V C -1.711 174.372 176.094 -0.020 0.000 1.099 47 V CA -0.966 61.319 62.300 -0.025 0.000 0.971 47 V CB 2.200 34.009 31.823 -0.024 0.000 1.028 47 V HN 0.812 nan 8.190 nan 0.000 0.430 48 L N 4.518 125.731 121.223 -0.017 0.000 2.298 48 L HA 0.701 5.042 4.340 0.001 0.000 0.284 48 L C -0.910 175.955 176.870 -0.009 0.000 1.013 48 L CA -0.249 54.584 54.840 -0.013 0.000 0.824 48 L CB 1.017 43.068 42.059 -0.013 0.000 1.221 48 L HN 0.764 nan 8.230 nan 0.000 0.418 49 L N 4.743 125.962 121.223 -0.007 0.000 2.307 49 L HA 0.547 4.888 4.340 0.001 0.000 0.284 49 L C -0.167 176.702 176.870 -0.002 0.000 1.023 49 L CA -0.499 54.339 54.840 -0.003 0.000 0.810 49 L CB 1.570 43.628 42.059 -0.002 0.000 1.231 49 L HN 0.581 nan 8.230 nan 0.000 0.423 50 E N 2.475 122.675 120.200 -0.001 0.000 2.256 50 E HA 0.457 4.808 4.350 0.001 0.000 0.243 50 E C 0.428 177.029 176.600 0.002 0.000 0.925 50 E CA -0.013 56.387 56.400 0.000 0.000 0.748 50 E CB 1.487 31.187 29.700 0.000 0.000 1.206 50 E HN 0.857 nan 8.360 nan 0.000 0.428 51 G N 3.827 112.629 108.800 0.002 0.000 2.552 51 G HA2 -0.313 3.648 3.960 0.001 0.000 0.267 51 G HA3 -0.313 3.648 3.960 0.001 0.000 0.267 51 G C 0.158 175.060 174.900 0.004 0.000 1.174 51 G CA 0.230 45.332 45.100 0.003 0.000 0.955 51 G HN 0.645 nan 8.290 nan 0.000 0.546 52 D N 0.547 120.950 120.400 0.006 0.000 2.593 52 D HA 0.362 5.002 4.640 0.001 0.000 0.241 52 D C 0.301 176.606 176.300 0.009 0.000 1.257 52 D CA 0.584 54.589 54.000 0.008 0.000 0.828 52 D CB 0.118 40.923 40.800 0.009 0.000 1.049 52 D HN 0.422 nan 8.370 nan 0.000 0.490 53 T N 1.073 115.631 114.554 0.007 0.000 2.797 53 T HA 0.405 4.756 4.350 0.001 0.000 0.279 53 T C 0.654 175.357 174.700 0.004 0.000 0.991 53 T CA -0.550 61.554 62.100 0.007 0.000 0.979 53 T CB 1.717 70.589 68.868 0.006 0.000 0.943 53 T HN 0.068 nan 8.240 nan 0.000 0.444 54 I N 3.531 124.103 120.570 0.003 0.000 2.349 54 I HA 0.120 4.290 4.170 0.001 0.000 0.302 54 I C 1.668 177.784 176.117 -0.003 0.000 1.180 54 I CA -0.351 60.948 61.300 -0.003 0.000 1.405 54 I CB 0.229 38.225 38.000 -0.007 0.000 1.474 54 I HN 0.820 nan 8.210 nan 0.000 0.632 55 A N 4.441 127.260 122.820 -0.003 0.000 1.908 55 A HA -0.161 4.159 4.320 0.001 0.000 0.218 55 A C 0.817 178.399 177.584 -0.004 0.000 1.181 55 A CA 1.576 53.611 52.037 -0.002 0.000 0.627 55 A CB -0.118 18.881 19.000 -0.003 0.000 0.818 55 A HN 0.677 nan 8.150 nan 0.000 0.445 56 D N -3.207 117.189 120.400 -0.008 0.000 2.623 56 D HA 0.615 5.255 4.640 0.001 0.000 0.241 56 D C -1.243 175.047 176.300 -0.016 0.000 1.241 56 D CA -0.346 53.648 54.000 -0.010 0.000 0.788 56 D CB 1.279 42.073 40.800 -0.010 0.000 1.413 56 D HN 0.199 nan 8.370 nan 0.000 0.429 57 I N 0.739 121.300 120.570 -0.015 0.000 2.918 57 I HA 0.638 4.809 4.170 0.001 0.000 0.301 57 I C -1.659 174.453 176.117 -0.009 0.000 1.312 57 I CA -0.572 60.715 61.300 -0.021 0.000 1.007 57 I CB 1.493 39.472 38.000 -0.034 0.000 1.281 57 I HN 0.309 nan 8.210 nan 0.000 0.440 58 R N 5.145 125.638 120.500 -0.012 0.000 2.680 58 R HA 0.545 4.886 4.340 0.001 0.000 0.269 58 R C -1.795 174.508 176.300 0.004 0.000 1.026 58 R CA -0.589 55.495 56.100 -0.026 0.000 0.889 58 R CB 2.159 32.397 30.300 -0.104 0.000 1.241 58 R HN 0.605 nan 8.270 nan 0.000 0.463 59 F N -0.439 119.383 119.950 -0.213 0.000 2.613 59 F HA 0.650 5.178 4.527 0.001 0.000 0.310 59 F C -0.703 174.812 175.800 -0.474 0.000 1.085 59 F CA -0.756 57.094 58.000 -0.250 0.000 0.945 59 F CB 1.718 40.612 39.000 -0.176 0.000 1.298 59 F HN 0.540 nan 8.300 nan 0.000 0.455 60 Q N 2.185 121.684 119.800 -0.502 0.000 2.893 60 Q HA 0.830 5.170 4.340 0.001 0.000 0.331 60 Q C -0.300 175.606 176.000 -0.157 0.000 0.893 60 Q CA -0.974 54.345 55.803 -0.806 0.000 0.783 60 Q CB 1.786 30.085 28.738 -0.732 0.000 1.440 60 Q HN 2.015 nan 8.270 nan 0.000 0.508 61 G N -0.286 108.480 108.800 -0.057 0.000 2.610 61 G HA2 0.001 3.962 3.960 0.001 0.000 0.304 61 G HA3 0.001 3.962 3.960 0.001 0.000 0.304 61 G C -1.346 173.687 174.900 0.221 0.000 1.309 61 G CA -0.007 45.148 45.100 0.092 0.000 0.906 61 G HN 0.826 nan 8.290 nan 0.000 0.521 62 Q N -1.499 118.410 119.800 0.182 0.000 2.702 62 Q HA 0.608 4.949 4.340 0.001 0.000 0.289 62 Q C 0.096 176.182 176.000 0.143 0.000 0.923 62 Q CA 0.145 56.066 55.803 0.197 0.000 0.787 62 Q CB 1.263 30.105 28.738 0.172 0.000 1.476 62 Q HN 2.257 nan 8.270 nan 0.000 0.402 63 G N -0.295 108.592 108.800 0.144 0.000 2.619 63 G HA2 0.338 4.299 3.960 0.001 0.000 0.146 63 G HA3 0.338 4.299 3.960 0.001 0.000 0.146 63 G C -0.458 174.512 174.900 0.117 0.000 1.192 63 G CA -0.019 45.149 45.100 0.112 0.000 1.063 63 G HN 1.103 nan 8.290 nan 0.000 0.538 64 C N 0.335 119.694 119.300 0.097 0.000 2.633 64 C HA 0.727 5.187 4.460 0.001 0.000 0.345 64 C C 2.450 177.509 174.990 0.114 0.000 1.384 64 C CA 0.620 59.689 59.018 0.084 0.000 2.418 64 C CB 0.552 28.322 27.740 0.050 0.000 2.425 64 C HN 1.496 nan 8.230 nan 0.000 0.705 65 A N 0.528 123.381 122.820 0.055 0.000 1.933 65 A HA -0.027 4.294 4.320 0.001 0.000 0.218 65 A C 2.069 179.694 177.584 0.069 0.000 1.175 65 A CA 1.785 53.838 52.037 0.025 0.000 0.628 65 A CB -0.768 17.973 19.000 -0.431 0.000 0.814 65 A HN 0.875 nan 8.150 nan 0.000 0.444 66 I N 0.754 121.342 120.570 0.030 0.000 2.179 66 I HA -0.284 3.887 4.170 0.001 0.000 0.242 66 I C 2.925 179.084 176.117 0.069 0.000 1.088 66 I CA 1.747 63.076 61.300 0.048 0.000 1.357 66 I CB -0.452 37.572 38.000 0.040 0.000 1.051 66 I HN 0.515 nan 8.210 nan 0.000 0.409 67 S N -0.203 115.541 115.700 0.073 0.000 2.382 67 S HA -0.177 4.293 4.470 0.001 0.000 0.228 67 S C 1.945 176.568 174.600 0.038 0.000 1.027 67 S CA 1.831 60.064 58.200 0.055 0.000 0.991 67 S CB -0.963 62.281 63.200 0.073 0.000 0.823 67 S HN 0.387 nan 8.310 nan 0.000 0.469 68 T N 2.550 117.182 114.554 0.129 0.000 2.770 68 T HA 0.176 4.527 4.350 0.001 0.000 0.263 68 T C 2.272 177.047 174.700 0.125 0.000 1.039 68 T CA 1.261 63.479 62.100 0.197 0.000 1.142 68 T CB -0.774 68.276 68.868 0.302 0.000 0.868 68 T HN 0.613 nan 8.240 nan 0.000 0.435 69 A N 1.003 123.912 122.820 0.148 0.000 1.902 69 A HA -0.077 4.244 4.320 0.001 0.000 0.217 69 A C 2.556 180.111 177.584 -0.049 0.000 1.181 69 A CA 2.058 54.168 52.037 0.122 0.000 0.623 69 A CB -1.032 18.059 19.000 0.152 0.000 0.818 69 A HN 0.443 nan 8.150 nan 0.000 0.443 70 S N -0.491 115.172 115.700 -0.061 0.000 2.382 70 S HA -0.014 4.456 4.470 0.001 0.000 0.228 70 S C 2.142 176.519 174.600 -0.372 0.000 1.027 70 S CA 1.502 59.621 58.200 -0.134 0.000 0.991 70 S CB -0.438 62.759 63.200 -0.005 0.000 0.823 70 S HN 0.787 nan 8.310 nan 0.000 0.469 71 A N 0.381 122.914 122.820 -0.479 0.000 1.898 71 A HA -0.010 4.311 4.320 0.001 0.000 0.216 71 A C 2.403 179.433 177.584 -0.922 0.000 1.181 71 A CA 1.986 53.469 52.037 -0.924 0.000 0.620 71 A CB -1.327 16.823 19.000 -1.416 0.000 0.819 71 A HN 0.585 nan 8.150 nan 0.000 0.442 72 S N -0.436 114.955 115.700 -0.514 0.000 2.348 72 S HA -0.107 4.364 4.470 0.001 0.000 0.221 72 S C 1.956 176.448 174.600 -0.180 0.000 1.033 72 S CA 1.475 59.633 58.200 -0.069 0.000 1.010 72 S CB -0.490 62.877 63.200 0.277 0.000 0.891 72 S HN 0.468 nan 8.310 nan 0.000 0.442 73 L N 1.032 122.010 121.223 -0.408 0.000 2.079 73 L HA -0.126 4.215 4.340 0.001 0.000 0.210 73 L C 2.769 179.456 176.870 -0.305 0.000 1.081 73 L CA 1.704 56.262 54.840 -0.470 0.000 0.752 73 L CB -0.404 41.384 42.059 -0.452 0.000 0.896 73 L HN 0.473 nan 8.230 nan 0.000 0.433 74 M N -0.317 119.001 119.600 -0.470 0.000 2.067 74 M HA -0.208 4.273 4.480 0.001 0.000 0.260 74 M C 2.496 178.488 176.300 -0.513 0.000 1.069 74 M CA 2.512 57.370 55.300 -0.737 0.000 1.117 74 M CB -0.334 31.403 32.600 -1.439 0.000 1.334 74 M HN 0.451 nan 8.290 nan 0.000 0.407 75 T N -2.012 112.308 114.554 -0.389 0.000 2.788 75 T HA -0.223 4.128 4.350 0.001 0.000 0.268 75 T C 1.604 176.249 174.700 -0.092 0.000 1.044 75 T CA 1.753 63.736 62.100 -0.194 0.000 1.139 75 T CB -0.665 68.181 68.868 -0.037 0.000 0.867 75 T HN 0.608 nan 8.240 nan 0.000 0.454 76 E N 1.582 121.749 120.200 -0.056 0.000 2.077 76 E HA -0.092 4.258 4.350 0.001 0.000 0.193 76 E C 2.421 179.022 176.600 0.002 0.000 0.989 76 E CA 1.049 57.457 56.400 0.013 0.000 0.800 76 E CB -0.463 29.285 29.700 0.079 0.000 0.746 76 E HN 0.656 nan 8.360 nan 0.000 0.452 77 A N 0.533 123.340 122.820 -0.022 0.000 1.968 77 A HA -0.092 4.229 4.320 0.001 0.000 0.217 77 A C 2.232 179.831 177.584 0.026 0.000 1.169 77 A CA 1.478 53.529 52.037 0.024 0.000 0.638 77 A CB -0.299 18.746 19.000 0.075 0.000 0.812 77 A HN 0.328 nan 8.150 nan 0.000 0.446 78 V N -2.985 116.916 119.914 -0.021 0.000 3.565 78 V HA 0.221 4.341 4.120 0.001 0.000 0.260 78 V C 0.804 176.890 176.094 -0.013 0.000 1.231 78 V CA 0.335 62.630 62.300 -0.010 0.000 1.100 78 V CB -0.790 31.007 31.823 -0.044 0.000 0.807 78 V HN 0.354 nan 8.190 nan 0.000 0.454 79 K N 1.416 121.805 120.400 -0.019 0.000 2.472 79 K HA 0.331 4.651 4.320 0.001 0.000 0.280 79 K C 1.333 177.935 176.600 0.004 0.000 1.028 79 K CA 1.164 57.446 56.287 -0.008 0.000 1.045 79 K CB 0.061 32.561 32.500 -0.000 0.000 0.902 79 K HN 0.767 nan 8.250 nan 0.000 0.478 80 G N 3.030 111.832 108.800 0.003 0.000 2.234 80 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 80 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 80 G C -0.065 174.842 174.900 0.011 0.000 0.987 80 G CA 0.148 45.253 45.100 0.008 0.000 0.625 80 G HN 0.542 nan 8.290 nan 0.000 0.532 81 K N 0.603 121.011 120.400 0.013 0.000 2.107 81 K HA 0.440 4.760 4.320 0.001 0.000 0.251 81 K C 0.733 177.344 176.600 0.018 0.000 1.012 81 K CA -0.575 55.723 56.287 0.019 0.000 0.920 81 K CB 0.560 33.077 32.500 0.028 0.000 1.033 81 K HN 0.068 nan 8.250 nan 0.000 0.478 82 K N 1.111 121.523 120.400 0.021 0.000 2.355 82 K HA 0.031 4.352 4.320 0.001 0.000 0.270 82 K C 1.466 178.080 176.600 0.024 0.000 1.003 82 K CA 0.013 56.312 56.287 0.019 0.000 0.957 82 K CB 0.714 33.226 32.500 0.019 0.000 0.939 82 K HN 0.217 nan 8.250 nan 0.000 0.482 83 V N 2.369 122.296 119.914 0.021 0.000 2.324 83 V HA -0.319 3.802 4.120 0.001 0.000 0.250 83 V C 2.246 178.361 176.094 0.034 0.000 1.060 83 V CA 2.432 64.747 62.300 0.025 0.000 1.042 83 V CB -0.724 31.111 31.823 0.020 0.000 0.650 83 V HN 0.894 nan 8.190 nan 0.000 0.450 84 A N -0.440 122.397 122.820 0.029 0.000 1.933 84 A HA -0.240 4.081 4.320 0.001 0.000 0.218 84 A C 2.179 179.785 177.584 0.037 0.000 1.175 84 A CA 1.858 53.914 52.037 0.031 0.000 0.628 84 A CB -0.418 18.596 19.000 0.023 0.000 0.814 84 A HN 0.653 nan 8.150 nan 0.000 0.444 85 E N -0.181 120.042 120.200 0.038 0.000 2.072 85 E HA -0.092 4.258 4.350 0.001 0.000 0.191 85 E C 2.345 178.986 176.600 0.068 0.000 0.985 85 E CA 0.865 57.292 56.400 0.045 0.000 0.801 85 E CB -0.322 29.402 29.700 0.040 0.000 0.750 85 E HN 0.611 nan 8.360 nan 0.000 0.452 86 A N 1.478 124.344 122.820 0.077 0.000 1.908 86 A HA -0.184 4.136 4.320 0.001 0.000 0.218 86 A C 2.214 179.894 177.584 0.161 0.000 1.181 86 A CA 1.181 53.292 52.037 0.123 0.000 0.627 86 A CB -0.665 18.384 19.000 0.082 0.000 0.818 86 A HN 0.137 nan 8.150 nan 0.000 0.445 87 L N -0.829 120.456 121.223 0.104 0.000 2.093 87 L HA -0.141 4.199 4.340 0.001 0.000 0.208 87 L C 2.653 179.559 176.870 0.059 0.000 1.085 87 L CA 1.076 55.971 54.840 0.092 0.000 0.755 87 L CB -0.549 41.548 42.059 0.064 0.000 0.904 87 L HN 0.378 nan 8.230 nan 0.000 0.435 88 E N 0.370 120.597 120.200 0.046 0.000 2.077 88 E HA -0.194 4.156 4.350 0.001 0.000 0.193 88 E C 2.356 178.954 176.600 -0.004 0.000 0.989 88 E CA 1.165 57.576 56.400 0.018 0.000 0.800 88 E CB -0.223 29.490 29.700 0.021 0.000 0.746 88 E HN 0.480 nan 8.360 nan 0.000 0.452 89 L N 0.627 121.864 121.223 0.023 0.000 2.093 89 L HA -0.155 4.186 4.340 0.001 0.000 0.208 89 L C 2.720 179.437 176.870 -0.255 0.000 1.085 89 L CA 0.941 55.764 54.840 -0.028 0.000 0.755 89 L CB -0.358 41.772 42.059 0.119 0.000 0.904 89 L HN 0.088 nan 8.230 nan 0.000 0.435 90 S N -0.198 115.397 115.700 -0.175 0.000 2.356 90 S HA -0.250 4.220 4.470 0.001 0.000 0.223 90 S C 2.215 176.654 174.600 -0.268 0.000 1.032 90 S CA 1.470 59.447 58.200 -0.371 0.000 1.005 90 S CB -0.165 63.116 63.200 0.135 0.000 0.867 90 S HN 0.318 nan 8.310 nan 0.000 0.449 91 R N 0.600 121.031 120.500 -0.115 0.000 2.073 91 R HA -0.080 4.260 4.340 0.001 0.000 0.234 91 R C 2.301 178.524 176.300 -0.127 0.000 1.134 91 R CA 1.697 57.745 56.100 -0.087 0.000 0.952 91 R CB -0.244 30.031 30.300 -0.041 0.000 0.850 91 R HN 0.370 nan 8.270 nan 0.000 0.433 92 K N -0.432 119.890 120.400 -0.129 0.000 2.063 92 K HA -0.193 4.128 4.320 0.001 0.000 0.208 92 K C 1.947 178.435 176.600 -0.186 0.000 1.048 92 K CA 1.765 57.975 56.287 -0.128 0.000 0.928 92 K CB -0.345 32.100 32.500 -0.091 0.000 0.713 92 K HN 0.141 nan 8.250 nan 0.000 0.442 93 F N 2.440 122.122 119.950 -0.447 0.000 2.102 93 F HA -0.219 4.309 4.527 0.001 0.000 0.298 93 F C 2.226 177.769 175.800 -0.429 0.000 1.105 93 F CA 1.587 59.258 58.000 -0.549 0.000 1.239 93 F CB -0.094 38.242 39.000 -1.106 0.000 0.991 93 F HN 0.021 nan 8.300 nan 0.000 0.474 94 Q N -0.051 119.553 119.800 -0.327 0.000 2.167 94 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 94 Q C 2.441 178.297 176.000 -0.240 0.000 0.970 94 Q CA 1.197 56.840 55.803 -0.265 0.000 0.855 94 Q CB -0.478 28.194 28.738 -0.109 0.000 0.911 94 Q HN 0.541 nan 8.270 nan 0.000 0.438 95 A N 1.274 123.973 122.820 -0.202 0.000 1.902 95 A HA -0.214 4.107 4.320 0.001 0.000 0.217 95 A C 2.034 179.502 177.584 -0.194 0.000 1.181 95 A CA 1.486 53.430 52.037 -0.155 0.000 0.623 95 A CB -0.551 18.377 19.000 -0.120 0.000 0.818 95 A HN 0.436 nan 8.150 nan 0.000 0.443 96 M N -0.444 118.991 119.600 -0.276 0.000 2.077 96 M HA -0.106 4.375 4.480 0.001 0.000 0.261 96 M C 1.862 177.965 176.300 -0.328 0.000 1.070 96 M CA 2.150 57.273 55.300 -0.296 0.000 1.125 96 M CB -0.143 32.240 32.600 -0.361 0.000 1.339 96 M HN 0.193 nan 8.290 nan 0.000 0.409 97 V N -0.206 119.421 119.914 -0.479 0.000 2.407 97 V HA -0.150 3.970 4.120 0.001 0.000 0.245 97 V C 2.324 178.285 176.094 -0.221 0.000 1.041 97 V CA 1.218 63.279 62.300 -0.399 0.000 1.040 97 V CB -0.251 31.225 31.823 -0.579 0.000 0.671 97 V HN 0.392 nan 8.190 nan 0.000 0.455 98 V N -0.267 119.534 119.914 -0.188 0.000 2.283 98 V HA -0.086 4.034 4.120 0.001 0.000 0.243 98 V C 1.042 177.086 176.094 -0.083 0.000 1.039 98 V CA 1.252 63.495 62.300 -0.096 0.000 1.016 98 V CB -0.445 31.345 31.823 -0.056 0.000 0.650 98 V HN 0.583 nan 8.190 nan 0.000 0.449 99 E N 0.012 120.154 120.200 -0.096 0.000 2.250 99 E HA 0.462 4.812 4.350 0.001 0.000 0.265 99 E C 0.980 177.528 176.600 -0.088 0.000 1.033 99 E CA 0.191 56.545 56.400 -0.076 0.000 0.888 99 E CB 0.908 30.567 29.700 -0.068 0.000 1.151 99 E HN 0.214 nan 8.360 nan 0.000 0.412 100 G N 0.778 109.537 108.800 -0.067 0.000 2.956 100 G HA2 0.109 4.069 3.960 0.001 0.000 0.207 100 G HA3 0.109 4.069 3.960 0.001 0.000 0.207 100 G C 0.613 175.473 174.900 -0.068 0.000 1.162 100 G CA 0.171 45.232 45.100 -0.066 0.000 0.796 100 G HN 0.622 nan 8.290 nan 0.000 0.527 101 A N 0.948 123.724 122.820 -0.073 0.000 2.616 101 A HA 0.276 4.597 4.320 0.001 0.000 0.234 101 A C -1.939 175.603 177.584 -0.070 0.000 1.024 101 A CA -0.321 51.674 52.037 -0.069 0.000 0.758 101 A CB -0.015 18.939 19.000 -0.078 0.000 0.939 101 A HN 0.200 nan 8.150 nan 0.000 0.510 102 P HA 0.231 nan 4.420 nan 0.000 0.266 102 P C -2.269 174.999 177.300 -0.053 0.000 1.215 102 P CA -0.485 62.589 63.100 -0.044 0.000 0.763 102 P CB -0.080 31.602 31.700 -0.030 0.000 0.806 103 P HA -0.093 nan 4.420 nan 0.000 0.260 103 P C -0.132 177.142 177.300 -0.044 0.000 1.172 103 P CA 0.536 63.595 63.100 -0.068 0.000 0.760 103 P CB 0.244 31.909 31.700 -0.059 0.000 0.773 104 D N 5.523 125.892 120.400 -0.052 0.000 2.371 104 D HA 0.013 4.654 4.640 0.001 0.000 0.256 104 D C -1.111 175.181 176.300 -0.014 0.000 1.193 104 D CA -1.903 52.078 54.000 -0.032 0.000 0.881 104 D CB 0.846 41.623 40.800 -0.038 0.000 1.143 104 D HN 0.219 nan 8.370 nan 0.000 0.473 105 P HA -0.149 nan 4.420 nan 0.000 0.221 105 P C 0.982 178.295 177.300 0.023 0.000 1.145 105 P CA 1.058 64.169 63.100 0.018 0.000 0.795 105 P CB -0.130 31.581 31.700 0.020 0.000 0.775 106 T N -3.557 111.006 114.554 0.015 0.000 3.160 106 T HA 0.086 4.436 4.350 0.001 0.000 0.257 106 T C 1.751 176.467 174.700 0.026 0.000 1.147 106 T CA 0.093 62.206 62.100 0.021 0.000 1.064 106 T CB -0.980 67.897 68.868 0.016 0.000 0.949 106 T HN 0.057 nan 8.240 nan 0.000 0.526 107 L N 0.623 121.859 121.223 0.021 0.000 2.376 107 L HA 0.217 4.558 4.340 0.001 0.000 0.219 107 L C 2.196 179.094 176.870 0.047 0.000 1.133 107 L CA 0.546 55.405 54.840 0.030 0.000 0.816 107 L CB -1.162 40.903 42.059 0.010 0.000 0.933 107 L HN 0.651 nan 8.230 nan 0.000 0.449 108 G N 0.607 109.437 108.800 0.049 0.000 2.611 108 G HA2 -0.422 3.539 3.960 0.001 0.000 0.301 108 G HA3 -0.422 3.539 3.960 0.001 0.000 0.301 108 G C 0.500 175.440 174.900 0.067 0.000 1.233 108 G CA 0.490 45.631 45.100 0.068 0.000 0.993 108 G HN 0.270 nan 8.290 nan 0.000 0.553 109 D N 0.579 121.027 120.400 0.079 0.000 2.309 109 D HA -0.007 4.634 4.640 0.001 0.000 0.212 109 D C 2.559 178.857 176.300 -0.004 0.000 0.968 109 D CA 0.885 54.930 54.000 0.074 0.000 0.882 109 D CB -0.167 40.702 40.800 0.115 0.000 0.918 109 D HN 0.379 nan 8.370 nan 0.000 0.503 110 L N 0.039 121.275 121.223 0.021 0.000 2.362 110 L HA -0.087 4.254 4.340 0.001 0.000 0.219 110 L C 2.138 179.004 176.870 -0.007 0.000 1.134 110 L CA 0.248 55.132 54.840 0.073 0.000 0.807 110 L CB -0.178 41.995 42.059 0.189 0.000 0.927 110 L HN 0.059 nan 8.230 nan 0.000 0.447 111 L N -0.434 120.700 121.223 -0.148 0.000 2.450 111 L HA -0.151 4.189 4.340 0.001 0.000 0.224 111 L C 2.679 179.097 176.870 -0.753 0.000 1.149 111 L CA 0.603 55.239 54.840 -0.340 0.000 0.816 111 L CB -0.598 41.312 42.059 -0.248 0.000 0.932 111 L HN 0.254 nan 8.230 nan 0.000 0.449 112 A N -0.198 122.178 122.820 -0.740 0.000 2.067 112 A HA -0.066 4.254 4.320 0.001 0.000 0.219 112 A C 1.975 179.398 177.584 -0.269 0.000 1.158 112 A CA 0.976 52.592 52.037 -0.701 0.000 0.661 112 A CB -0.376 18.498 19.000 -0.210 0.000 0.801 112 A HN 0.428 nan 8.150 nan 0.000 0.452 113 L N -0.544 120.587 121.223 -0.154 0.000 2.629 113 L HA 0.045 4.386 4.340 0.001 0.000 0.230 113 L C 2.210 179.003 176.870 -0.130 0.000 1.151 113 L CA 0.072 54.882 54.840 -0.050 0.000 0.924 113 L CB -0.158 41.978 42.059 0.128 0.000 1.137 113 L HN 0.541 nan 8.230 nan 0.000 0.457 114 Q N 0.637 120.327 119.800 -0.184 0.000 2.135 114 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 114 Q C 2.107 178.045 176.000 -0.103 0.000 0.981 114 Q CA 1.644 57.348 55.803 -0.166 0.000 0.856 114 Q CB -0.055 28.602 28.738 -0.134 0.000 0.902 114 Q HN 0.600 nan 8.270 nan 0.000 0.425 115 G N -0.318 108.448 108.800 -0.058 0.000 2.470 115 G HA2 -0.180 3.780 3.960 0.001 0.000 0.220 115 G HA3 -0.180 3.780 3.960 0.001 0.000 0.220 115 G C 1.301 176.178 174.900 -0.038 0.000 1.121 115 G CA 0.822 45.905 45.100 -0.028 0.000 0.766 115 G HN 0.295 nan 8.290 nan 0.000 0.553 116 V N 1.171 121.053 119.914 -0.054 0.000 2.759 116 V HA -0.071 4.050 4.120 0.001 0.000 0.256 116 V C 3.171 179.227 176.094 -0.064 0.000 1.080 116 V CA 1.422 63.693 62.300 -0.047 0.000 1.101 116 V CB -0.573 31.227 31.823 -0.038 0.000 0.698 116 V HN 0.454 nan 8.190 nan 0.000 0.477 117 A N -0.112 122.652 122.820 -0.094 0.000 1.978 117 A HA -0.194 4.126 4.320 0.001 0.000 0.220 117 A C 1.863 179.413 177.584 -0.058 0.000 1.170 117 A CA 1.584 53.564 52.037 -0.094 0.000 0.636 117 A CB -0.304 18.630 19.000 -0.110 0.000 0.810 117 A HN 0.423 nan 8.150 nan 0.000 0.448 118 K N -0.521 119.853 120.400 -0.044 0.000 2.684 118 K HA 0.498 4.818 4.320 0.001 0.000 0.215 118 K C -0.705 175.883 176.600 -0.020 0.000 1.073 118 K CA 0.270 56.540 56.287 -0.028 0.000 1.197 118 K CB -0.084 32.403 32.500 -0.022 0.000 0.955 118 K HN 0.395 nan 8.250 nan 0.000 0.473 119 L N 1.587 122.797 121.223 -0.021 0.000 2.448 119 L HA 0.267 4.607 4.340 0.001 0.000 0.257 119 L C -2.409 174.456 176.870 -0.008 0.000 1.504 119 L CA -1.567 53.266 54.840 -0.012 0.000 0.852 119 L CB 1.574 43.627 42.059 -0.009 0.000 1.051 119 L HN -0.005 nan 8.230 nan 0.000 0.518 120 P HA 0.046 nan 4.420 nan 0.000 0.271 120 P C 0.777 178.081 177.300 0.006 0.000 1.238 120 P CA 0.756 63.855 63.100 -0.002 0.000 0.794 120 P CB 1.303 33.001 31.700 -0.003 0.000 0.959 121 A N -0.039 122.788 122.820 0.013 0.000 3.661 121 A HA -0.244 4.077 4.320 0.001 0.000 0.269 121 A C 1.486 179.083 177.584 0.022 0.000 1.056 121 A CA 1.778 53.826 52.037 0.018 0.000 1.159 121 A CB -2.276 16.732 19.000 0.013 0.000 1.105 121 A HN 0.533 nan 8.150 nan 0.000 0.907 122 R N -1.453 119.059 120.500 0.020 0.000 2.531 122 R HA 0.456 4.797 4.340 0.001 0.000 0.316 122 R C 1.440 177.758 176.300 0.030 0.000 0.955 122 R CA 1.033 57.147 56.100 0.024 0.000 1.120 122 R CB 0.049 30.357 30.300 0.013 0.000 1.361 122 R HN 0.423 nan 8.270 nan 0.000 0.534 123 V N 0.935 120.865 119.914 0.026 0.000 2.453 123 V HA -0.148 3.972 4.120 0.001 0.000 0.247 123 V C 1.705 177.840 176.094 0.068 0.000 1.048 123 V CA 1.470 63.786 62.300 0.026 0.000 1.049 123 V CB -0.192 31.637 31.823 0.009 0.000 0.672 123 V HN 0.210 nan 8.190 nan 0.000 0.457 124 K N -0.518 119.929 120.400 0.078 0.000 2.283 124 K HA -0.125 4.196 4.320 0.001 0.000 0.202 124 K C 2.120 178.785 176.600 0.109 0.000 1.048 124 K CA 1.461 57.815 56.287 0.112 0.000 0.948 124 K CB -0.479 32.078 32.500 0.095 0.000 0.742 124 K HN 0.486 nan 8.250 nan 0.000 0.458 125 C N 0.565 119.917 119.300 0.086 0.000 2.450 125 C HA 0.014 4.474 4.460 0.001 0.000 0.279 125 C C 2.855 177.906 174.990 0.101 0.000 1.335 125 C CA 0.695 59.762 59.018 0.082 0.000 1.749 125 C CB -0.696 27.082 27.740 0.064 0.000 1.963 125 C HN 0.506 nan 8.230 nan 0.000 0.501 126 A N 1.085 123.985 122.820 0.134 0.000 1.903 126 A HA -0.093 4.227 4.320 0.001 0.000 0.213 126 A C 2.265 180.045 177.584 0.327 0.000 1.185 126 A CA 2.027 54.204 52.037 0.233 0.000 0.628 126 A CB -0.973 18.181 19.000 0.257 0.000 0.830 126 A HN 0.612 nan 8.150 nan 0.000 0.446 127 T N -2.435 112.260 114.554 0.236 0.000 3.088 127 T HA 0.022 4.373 4.350 0.001 0.000 0.259 127 T C 1.666 176.351 174.700 -0.026 0.000 1.122 127 T CA 0.946 63.119 62.100 0.121 0.000 1.095 127 T CB -0.323 68.519 68.868 -0.043 0.000 0.930 127 T HN 0.116 nan 8.240 nan 0.000 0.508 128 L N 2.224 123.506 121.223 0.098 0.000 1.997 128 L HA 0.030 4.370 4.340 0.001 0.000 0.216 128 L C 2.846 179.732 176.870 0.026 0.000 1.074 128 L CA 2.141 57.050 54.840 0.114 0.000 0.763 128 L CB -1.312 40.802 42.059 0.091 0.000 0.890 128 L HN 0.372 nan 8.230 nan 0.000 0.434 129 A N -1.664 121.103 122.820 -0.087 0.000 1.933 129 A HA -0.238 4.082 4.320 0.001 0.000 0.218 129 A C 2.024 179.421 177.584 -0.312 0.000 1.175 129 A CA 1.800 53.678 52.037 -0.264 0.000 0.628 129 A CB -1.269 17.432 19.000 -0.499 0.000 0.814 129 A HN 0.683 nan 8.150 nan 0.000 0.444 130 W N -0.893 120.257 121.300 -0.249 0.000 2.418 130 W HA -0.067 4.593 4.660 0.001 0.000 0.292 130 W C 2.426 178.867 176.519 -0.130 0.000 1.213 130 W CA 1.194 58.395 57.345 -0.240 0.000 1.283 130 W CB -0.380 28.902 29.460 -0.297 0.000 1.119 130 W HN 0.425 nan 8.180 nan 0.000 0.542 131 H N -0.386 118.797 119.070 0.188 0.000 2.389 131 H HA -0.020 4.537 4.556 0.001 0.000 0.299 131 H C 2.189 177.551 175.328 0.057 0.000 1.081 131 H CA 1.650 57.767 56.048 0.114 0.000 1.345 131 H CB -1.117 28.701 29.762 0.092 0.000 1.393 131 H HN 0.172 nan 8.280 nan 0.000 0.520 132 A N 1.205 124.103 122.820 0.131 0.000 1.898 132 A HA -0.111 4.210 4.320 0.001 0.000 0.216 132 A C 2.523 180.117 177.584 0.017 0.000 1.181 132 A CA 1.273 53.342 52.037 0.053 0.000 0.620 132 A CB -0.754 18.251 19.000 0.009 0.000 0.819 132 A HN 0.296 nan 8.150 nan 0.000 0.442 133 L N 0.268 121.476 121.223 -0.026 0.000 1.989 133 L HA -0.194 4.147 4.340 0.001 0.000 0.211 133 L C 2.144 179.028 176.870 0.024 0.000 1.071 133 L CA 2.655 57.467 54.840 -0.046 0.000 0.749 133 L CB -0.902 41.079 42.059 -0.130 0.000 0.890 133 L HN 0.536 nan 8.230 nan 0.000 0.431 134 E N -0.675 119.575 120.200 0.082 0.000 2.097 134 E HA -0.238 4.112 4.350 0.001 0.000 0.196 134 E C 2.043 178.683 176.600 0.065 0.000 1.000 134 E CA 1.399 57.855 56.400 0.095 0.000 0.804 134 E CB -0.134 29.652 29.700 0.144 0.000 0.740 134 E HN 0.525 nan 8.360 nan 0.000 0.454 135 E N 0.153 120.392 120.200 0.065 0.000 2.153 135 E HA -0.162 4.188 4.350 0.001 0.000 0.194 135 E C 1.946 178.561 176.600 0.026 0.000 0.988 135 E CA 0.996 57.422 56.400 0.043 0.000 0.811 135 E CB -0.177 29.549 29.700 0.043 0.000 0.746 135 E HN 0.263 nan 8.360 nan 0.000 0.466 136 A N 0.721 123.553 122.820 0.018 0.000 1.968 136 A HA -0.038 4.283 4.320 0.001 0.000 0.217 136 A C 2.017 179.605 177.584 0.007 0.000 1.169 136 A CA 0.553 52.594 52.037 0.005 0.000 0.638 136 A CB -0.343 18.652 19.000 -0.008 0.000 0.812 136 A HN 0.173 nan 8.150 nan 0.000 0.446 137 L N -0.617 120.615 121.223 0.015 0.000 2.672 137 L HA 0.220 4.561 4.340 0.001 0.000 0.236 137 L C 0.259 177.140 176.870 0.019 0.000 1.186 137 L CA -0.209 54.641 54.840 0.016 0.000 0.977 137 L CB -0.603 41.470 42.059 0.023 0.000 1.203 137 L HN 0.398 nan 8.230 nan 0.000 0.448 138 R N 0.000 120.510 120.500 0.017 0.000 2.786 138 R HA 0.000 4.341 4.340 0.001 0.000 0.208 138 R CA 0.000 56.110 56.100 0.016 0.000 0.921 138 R CB 0.000 30.309 30.300 0.015 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535