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 3hw4_1_B DATA FIRST_RESID -2 DATA SEQUENCE LGSMEDFVRQ CFNPMIVELA EKAMKEYGED PKIETNKFAA ICTHLEVCFM DATA SEQUENCE YSDFHFXXXX XXXXXXXXXX XXXXXXHRFE IIEGRDRTMA WTVVNSICNT DATA SEQUENCE TGVEKPKFLP DLYDYKENRF IEIGVTRREV HTYYLEKANK IKSEKTHIHI DATA SEQUENCE FSFTGEEMAT KADYTLDEES RARIKTRLFT IRQEMASRGL WDSFRQSERG 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.878 176.870 0.014 0.000 1.165 -2 L CA 0.000 54.845 54.840 0.009 0.000 0.813 -2 L CB 0.000 42.062 42.059 0.004 0.000 0.961 -1 G N -0.371 108.437 108.800 0.013 0.000 2.574 -1 G HA2 0.385 4.343 3.960 -0.003 0.000 0.248 -1 G HA3 0.385 4.343 3.960 -0.003 0.000 0.248 -1 G C -0.715 174.207 174.900 0.036 0.000 1.422 -1 G CA 0.342 45.457 45.100 0.026 0.000 1.051 -1 G HN 0.178 nan 8.290 nan 0.000 0.560 0 S N -0.818 114.917 115.700 0.059 0.000 2.438 0 S HA 0.304 4.773 4.470 -0.003 0.000 0.316 0 S C 1.128 175.801 174.600 0.121 0.000 1.084 0 S CA -0.535 57.714 58.200 0.082 0.000 1.107 0 S CB 1.138 64.388 63.200 0.084 0.000 0.981 0 S HN 0.484 nan 8.310 nan 0.000 0.466 1 M N 4.709 124.378 119.600 0.115 0.000 2.200 1 M HA 0.064 4.542 4.480 -0.003 0.000 0.265 1 M C 1.813 178.245 176.300 0.219 0.000 1.066 1 M CA 1.861 57.252 55.300 0.152 0.000 1.127 1 M CB -0.655 32.008 32.600 0.105 0.000 1.379 1 M HN 0.881 nan 8.290 nan 0.000 0.420 2 E N -0.338 119.990 120.200 0.213 0.000 2.051 2 E HA -0.256 4.092 4.350 -0.003 0.000 0.192 2 E C 1.379 178.104 176.600 0.208 0.000 0.991 2 E CA 1.831 58.397 56.400 0.277 0.000 0.799 2 E CB -0.188 29.663 29.700 0.251 0.000 0.748 2 E HN 0.490 nan 8.360 nan 0.000 0.449 3 D N 0.037 120.533 120.400 0.160 0.000 2.116 3 D HA -0.195 4.444 4.640 -0.003 0.000 0.193 3 D C 1.610 177.971 176.300 0.101 0.000 0.998 3 D CA 1.131 55.203 54.000 0.120 0.000 0.836 3 D CB -0.522 40.343 40.800 0.107 0.000 0.951 3 D HN 0.245 nan 8.370 nan 0.000 0.449 4 F N 1.203 121.160 119.950 0.011 0.000 2.095 4 F HA -0.232 4.293 4.527 -0.003 0.000 0.298 4 F C 2.177 177.955 175.800 -0.038 0.000 1.104 4 F CA 1.113 59.096 58.000 -0.027 0.000 1.232 4 F CB -0.468 38.507 39.000 -0.042 0.000 0.987 4 F HN -0.171 nan 8.300 nan 0.000 0.475 5 V N 1.129 120.987 119.914 -0.093 0.000 2.332 5 V HA -0.307 3.812 4.120 -0.003 0.000 0.248 5 V C 2.428 178.424 176.094 -0.164 0.000 1.055 5 V CA 2.393 64.588 62.300 -0.174 0.000 1.038 5 V CB -0.727 30.866 31.823 -0.383 0.000 0.651 5 V HN 0.324 nan 8.190 nan 0.000 0.450 6 R N 0.200 120.650 120.500 -0.084 0.000 2.236 6 R HA -0.101 4.237 4.340 -0.003 0.000 0.208 6 R C 2.313 178.572 176.300 -0.068 0.000 1.036 6 R CA 1.096 57.192 56.100 -0.007 0.000 1.001 6 R CB -0.110 30.243 30.300 0.089 0.000 0.896 6 R HN 0.764 nan 8.270 nan 0.000 0.464 7 Q N -0.309 119.391 119.800 -0.166 0.000 2.259 7 Q HA -0.046 4.293 4.340 -0.003 0.000 0.201 7 Q C 2.069 177.874 176.000 -0.325 0.000 0.938 7 Q CA 1.107 56.793 55.803 -0.196 0.000 0.872 7 Q CB -0.713 27.933 28.738 -0.154 0.000 0.971 7 Q HN 0.166 nan 8.270 nan 0.000 0.494 8 C N -0.084 118.848 119.300 -0.613 0.000 2.486 8 C HA 0.301 4.760 4.460 -0.003 0.000 0.279 8 C C 0.268 174.795 174.990 -0.771 0.000 1.302 8 C CA -0.216 58.270 59.018 -0.887 0.000 1.720 8 C CB -0.650 26.067 27.740 -1.706 0.000 2.030 8 C HN 0.466 nan 8.230 nan 0.000 0.490 9 F N 1.386 121.172 119.950 -0.274 0.000 2.425 9 F HA 0.332 4.858 4.527 -0.002 0.000 0.331 9 F C 0.304 176.039 175.800 -0.109 0.000 1.085 9 F CA -0.651 57.252 58.000 -0.162 0.000 1.028 9 F CB 0.294 39.198 39.000 -0.160 0.000 1.177 9 F HN 0.059 nan 8.300 nan 0.000 0.487 10 N N 2.747 121.527 118.700 0.133 0.000 2.356 10 N HA 0.020 4.759 4.740 -0.003 0.000 0.252 10 N C -1.877 173.675 175.510 0.070 0.000 1.241 10 N CA -0.776 52.311 53.050 0.062 0.000 0.861 10 N CB 0.772 39.283 38.487 0.039 0.000 1.075 10 N HN 0.199 nan 8.380 nan 0.000 0.461 11 P HA -0.209 nan 4.420 nan 0.000 0.218 11 P C 1.424 178.755 177.300 0.052 0.000 1.148 11 P CA 0.935 64.065 63.100 0.050 0.000 0.822 11 P CB 0.021 31.741 31.700 0.032 0.000 0.784 12 M N -0.784 118.831 119.600 0.025 0.000 2.117 12 M HA -0.135 4.343 4.480 -0.003 0.000 0.262 12 M C 1.867 178.200 176.300 0.054 0.000 1.065 12 M CA 1.927 57.234 55.300 0.012 0.000 1.114 12 M CB -1.138 31.426 32.600 -0.060 0.000 1.361 12 M HN -0.098 nan 8.290 nan 0.000 0.408 13 I N -0.180 120.434 120.570 0.074 0.000 2.179 13 I HA -0.284 3.885 4.170 -0.003 0.000 0.242 13 I C 2.390 178.558 176.117 0.086 0.000 1.088 13 I CA 1.047 62.421 61.300 0.123 0.000 1.357 13 I CB -0.526 37.556 38.000 0.136 0.000 1.051 13 I HN 0.069 nan 8.210 nan 0.000 0.409 14 V N 0.632 120.598 119.914 0.086 0.000 2.332 14 V HA -0.337 3.782 4.120 -0.003 0.000 0.248 14 V C 2.464 178.679 176.094 0.202 0.000 1.055 14 V CA 2.238 64.621 62.300 0.138 0.000 1.038 14 V CB -0.659 31.257 31.823 0.156 0.000 0.651 14 V HN 0.483 nan 8.190 nan 0.000 0.450 15 E N -0.119 120.163 120.200 0.136 0.000 2.077 15 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 15 E C 2.189 178.857 176.600 0.114 0.000 0.989 15 E CA 1.292 57.760 56.400 0.113 0.000 0.800 15 E CB -0.120 29.626 29.700 0.078 0.000 0.746 15 E HN 0.568 nan 8.360 nan 0.000 0.452 16 L N -0.003 121.293 121.223 0.122 0.000 2.156 16 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 16 L C 2.570 179.513 176.870 0.123 0.000 1.095 16 L CA 0.737 55.651 54.840 0.123 0.000 0.770 16 L CB -0.407 41.750 42.059 0.163 0.000 0.914 16 L HN 0.220 nan 8.230 nan 0.000 0.439 17 A N 0.273 123.181 122.820 0.148 0.000 1.877 17 A HA -0.231 4.088 4.320 -0.003 0.000 0.216 17 A C 2.143 179.843 177.584 0.192 0.000 1.186 17 A CA 1.699 53.852 52.037 0.194 0.000 0.620 17 A CB -0.439 18.718 19.000 0.262 0.000 0.822 17 A HN 0.438 nan 8.150 nan 0.000 0.443 18 E N -0.302 119.999 120.200 0.169 0.000 2.085 18 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 18 E C 1.998 178.615 176.600 0.029 0.000 0.994 18 E CA 1.200 57.613 56.400 0.023 0.000 0.801 18 E CB -0.117 29.587 29.700 0.007 0.000 0.743 18 E HN 0.316 nan 8.360 nan 0.000 0.453 19 K N 0.609 121.045 120.400 0.059 0.000 2.057 19 K HA -0.096 4.222 4.320 -0.003 0.000 0.207 19 K C 2.103 178.742 176.600 0.065 0.000 1.049 19 K CA 1.205 57.523 56.287 0.051 0.000 0.931 19 K CB -0.605 31.930 32.500 0.057 0.000 0.714 19 K HN 0.114 nan 8.250 nan 0.000 0.440 20 A N 1.199 124.072 122.820 0.088 0.000 1.908 20 A HA -0.155 4.164 4.320 -0.003 0.000 0.218 20 A C 2.295 179.968 177.584 0.148 0.000 1.181 20 A CA 1.826 53.934 52.037 0.118 0.000 0.627 20 A CB -0.428 18.638 19.000 0.109 0.000 0.818 20 A HN 0.235 nan 8.150 nan 0.000 0.445 21 M N -0.829 118.832 119.600 0.102 0.000 2.156 21 M HA -0.116 4.362 4.480 -0.003 0.000 0.264 21 M C 2.036 178.387 176.300 0.085 0.000 1.067 21 M CA 1.568 56.921 55.300 0.088 0.000 1.131 21 M CB -0.362 32.242 32.600 0.007 0.000 1.368 21 M HN 0.305 nan 8.290 nan 0.000 0.416 22 K N 0.236 120.658 120.400 0.037 0.000 2.209 22 K HA -0.174 4.144 4.320 -0.003 0.000 0.204 22 K C 1.759 178.366 176.600 0.011 0.000 1.048 22 K CA 0.992 57.289 56.287 0.016 0.000 0.940 22 K CB -0.244 32.254 32.500 -0.004 0.000 0.729 22 K HN 0.392 nan 8.250 nan 0.000 0.451 23 E N 0.235 120.447 120.200 0.020 0.000 2.187 23 E HA -0.219 4.129 4.350 -0.003 0.000 0.199 23 E C 0.595 177.038 176.600 -0.263 0.000 1.004 23 E CA 1.385 57.737 56.400 -0.080 0.000 0.813 23 E CB 0.045 29.726 29.700 -0.031 0.000 0.736 23 E HN 0.404 nan 8.360 nan 0.000 0.468 24 Y N -1.320 118.983 120.300 0.005 0.000 2.555 24 Y HA 0.282 4.831 4.550 -0.002 0.000 0.259 24 Y C 1.137 177.036 175.900 -0.002 0.000 1.179 24 Y CA 0.266 58.368 58.100 0.004 0.000 1.230 24 Y CB 1.411 39.874 38.460 0.006 0.000 1.146 24 Y HN 0.167 nan 8.280 nan 0.000 0.526 25 G N 0.577 109.422 108.800 0.075 0.000 2.153 25 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.252 25 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.252 25 G C -0.058 174.871 174.900 0.047 0.000 0.994 25 G CA 0.029 45.155 45.100 0.043 0.000 0.698 25 G HN 0.419 nan 8.290 nan 0.000 0.521 26 E N 0.190 120.427 120.200 0.062 0.000 2.242 26 E HA 0.421 4.769 4.350 -0.003 0.000 0.275 26 E C -0.909 175.678 176.600 -0.022 0.000 1.002 26 E CA -0.766 55.649 56.400 0.026 0.000 0.841 26 E CB 1.245 30.967 29.700 0.037 0.000 1.109 26 E HN 0.145 nan 8.360 nan 0.000 0.394 27 D N 2.823 123.197 120.400 -0.042 0.000 2.329 27 D HA 0.163 4.801 4.640 -0.003 0.000 0.232 27 D C -1.924 174.285 176.300 -0.151 0.000 1.088 27 D CA -2.584 51.363 54.000 -0.087 0.000 0.835 27 D CB 1.587 42.353 40.800 -0.057 0.000 1.078 27 D HN 0.021 nan 8.370 nan 0.000 0.495 28 P HA -0.187 nan 4.420 nan 0.000 0.217 28 P C 0.909 178.000 177.300 -0.349 0.000 1.148 28 P CA 1.663 64.368 63.100 -0.660 0.000 0.834 28 P CB 0.060 30.933 31.700 -1.379 0.000 0.783 29 K N -1.322 118.966 120.400 -0.188 0.000 2.486 29 K HA 0.058 4.377 4.320 -0.003 0.000 0.194 29 K C 1.633 178.237 176.600 0.007 0.000 1.033 29 K CA 0.847 57.112 56.287 -0.037 0.000 1.004 29 K CB -0.340 32.148 32.500 -0.021 0.000 0.798 29 K HN 0.168 nan 8.250 nan 0.000 0.495 30 I N 0.797 121.358 120.570 -0.014 0.000 2.962 30 I HA -0.012 4.157 4.170 -0.003 0.000 0.246 30 I C 0.529 176.667 176.117 0.034 0.000 1.091 30 I CA -0.067 61.239 61.300 0.010 0.000 1.469 30 I CB 0.236 38.234 38.000 -0.002 0.000 1.324 30 I HN 0.069 nan 8.210 nan 0.000 0.461 31 E N 2.502 122.718 120.200 0.028 0.000 1.979 31 E HA 0.048 4.396 4.350 -0.003 0.000 0.285 31 E C 1.068 177.745 176.600 0.130 0.000 1.188 31 E CA 0.110 56.546 56.400 0.060 0.000 1.214 31 E CB 0.163 29.887 29.700 0.041 0.000 1.210 31 E HN 0.472 nan 8.360 nan 0.000 0.477 32 T N -1.663 112.984 114.554 0.155 0.000 2.942 32 T HA -0.071 4.277 4.350 -0.003 0.000 0.265 32 T C 1.380 176.231 174.700 0.251 0.000 1.062 32 T CA 0.377 62.633 62.100 0.260 0.000 1.139 32 T CB 0.176 69.174 68.868 0.217 0.000 0.883 32 T HN 0.056 nan 8.240 nan 0.000 0.468 33 N N 1.759 120.580 118.700 0.203 0.000 2.120 33 N HA -0.064 4.674 4.740 -0.003 0.000 0.188 33 N C 1.793 177.486 175.510 0.305 0.000 1.024 33 N CA 1.287 54.505 53.050 0.279 0.000 0.852 33 N CB -0.307 38.319 38.487 0.231 0.000 1.003 33 N HN 0.541 nan 8.380 nan 0.000 0.424 34 K N 0.312 120.838 120.400 0.210 0.000 2.057 34 K HA -0.087 4.231 4.320 -0.003 0.000 0.207 34 K C 2.088 178.837 176.600 0.248 0.000 1.049 34 K CA 0.737 57.133 56.287 0.182 0.000 0.931 34 K CB -0.253 32.310 32.500 0.104 0.000 0.714 34 K HN 0.129 nan 8.250 nan 0.000 0.440 35 F N 0.858 120.851 119.950 0.072 0.000 2.069 35 F HA -0.292 4.233 4.527 -0.003 0.000 0.298 35 F C 2.109 177.925 175.800 0.027 0.000 1.113 35 F CA 1.203 59.229 58.000 0.044 0.000 1.214 35 F CB -0.134 38.897 39.000 0.051 0.000 0.978 35 F HN 0.140 nan 8.300 nan 0.000 0.474 36 A N 0.354 123.198 122.820 0.040 0.000 1.908 36 A HA -0.177 4.142 4.320 -0.003 0.000 0.218 36 A C 2.270 179.888 177.584 0.058 0.000 1.181 36 A CA 1.840 53.832 52.037 -0.075 0.000 0.627 36 A CB -1.435 17.451 19.000 -0.190 0.000 0.818 36 A HN 0.526 nan 8.150 nan 0.000 0.445 37 A N -0.333 122.687 122.820 0.334 0.000 1.929 37 A HA 0.013 4.331 4.320 -0.003 0.000 0.216 37 A C 2.102 179.797 177.584 0.185 0.000 1.176 37 A CA 1.322 53.619 52.037 0.434 0.000 0.628 37 A CB -0.558 18.657 19.000 0.358 0.000 0.816 37 A HN 0.488 nan 8.150 nan 0.000 0.444 38 I N -0.520 120.112 120.570 0.103 0.000 2.163 38 I HA -0.350 3.818 4.170 -0.003 0.000 0.243 38 I C 2.532 178.613 176.117 -0.060 0.000 1.085 38 I CA 1.261 62.591 61.300 0.049 0.000 1.347 38 I CB -0.549 37.505 38.000 0.089 0.000 1.044 38 I HN 0.373 nan 8.210 nan 0.000 0.408 39 C N 0.305 119.433 119.300 -0.288 0.000 2.413 39 C HA -0.191 4.267 4.460 -0.003 0.000 0.276 39 C C 3.042 177.638 174.990 -0.655 0.000 1.236 39 C CA 1.701 60.303 59.018 -0.694 0.000 1.735 39 C CB -1.235 25.575 27.740 -1.551 0.000 2.031 39 C HN 0.529 nan 8.230 nan 0.000 0.474 40 T N -0.998 113.316 114.554 -0.400 0.000 2.708 40 T HA -0.220 4.128 4.350 -0.003 0.000 0.266 40 T C 1.800 176.526 174.700 0.043 0.000 1.037 40 T CA 1.716 63.830 62.100 0.023 0.000 1.146 40 T CB -0.564 68.540 68.868 0.393 0.000 0.865 40 T HN 0.685 nan 8.240 nan 0.000 0.435 41 H N 0.425 119.474 119.070 -0.035 0.000 2.389 41 H HA 0.011 4.565 4.556 -0.003 0.000 0.299 41 H C 2.127 177.378 175.328 -0.129 0.000 1.081 41 H CA 0.867 56.884 56.048 -0.052 0.000 1.345 41 H CB -0.185 29.567 29.762 -0.017 0.000 1.393 41 H HN 0.144 nan 8.280 nan 0.000 0.520 42 L N 1.582 122.747 121.223 -0.097 0.000 2.046 42 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 42 L C 2.626 179.359 176.870 -0.228 0.000 1.077 42 L CA 1.752 56.450 54.840 -0.235 0.000 0.747 42 L CB -1.230 40.785 42.059 -0.074 0.000 0.896 42 L HN 0.414 nan 8.230 nan 0.000 0.432 43 E N -0.891 119.286 120.200 -0.038 0.000 2.106 43 E HA -0.158 4.191 4.350 -0.003 0.000 0.192 43 E C 2.225 178.813 176.600 -0.019 0.000 0.984 43 E CA 1.056 57.521 56.400 0.108 0.000 0.806 43 E CB 0.196 30.023 29.700 0.212 0.000 0.750 43 E HN 0.231 nan 8.360 nan 0.000 0.458 44 V N 0.649 120.484 119.914 -0.133 0.000 2.287 44 V HA -0.366 3.752 4.120 -0.003 0.000 0.248 44 V C 2.513 178.446 176.094 -0.268 0.000 1.053 44 V CA 1.802 63.959 62.300 -0.239 0.000 1.027 44 V CB -0.519 31.119 31.823 -0.309 0.000 0.646 44 V HN 0.565 nan 8.190 nan 0.000 0.447 45 C N -0.590 118.459 119.300 -0.419 0.000 2.413 45 C HA -0.157 4.301 4.460 -0.003 0.000 0.277 45 C C 2.492 177.301 174.990 -0.303 0.000 1.265 45 C CA 0.675 59.419 59.018 -0.457 0.000 1.752 45 C CB -1.368 25.988 27.740 -0.639 0.000 1.998 45 C HN 0.528 nan 8.230 nan 0.000 0.489 46 F N 0.976 120.840 119.950 -0.144 0.000 2.102 46 F HA -0.105 4.420 4.527 -0.003 0.000 0.298 46 F C 2.480 178.204 175.800 -0.127 0.000 1.105 46 F CA 1.366 59.294 58.000 -0.120 0.000 1.239 46 F CB -1.015 37.926 39.000 -0.098 0.000 0.991 46 F HN 0.160 nan 8.300 nan 0.000 0.474 47 M N -1.856 117.776 119.600 0.053 0.000 2.159 47 M HA -0.271 4.207 4.480 -0.003 0.000 0.263 47 M C 2.166 178.457 176.300 -0.016 0.000 1.063 47 M CA 1.746 57.037 55.300 -0.014 0.000 1.110 47 M CB -0.798 31.767 32.600 -0.058 0.000 1.374 47 M HN 0.140 nan 8.290 nan 0.000 0.411 48 Y N 0.808 120.986 120.300 -0.202 0.000 2.242 48 Y HA -0.219 4.329 4.550 -0.003 0.000 0.291 48 Y C 2.718 178.442 175.900 -0.293 0.000 1.137 48 Y CA 1.861 59.799 58.100 -0.271 0.000 1.181 48 Y CB 0.038 38.261 38.460 -0.395 0.000 0.989 48 Y HN 0.307 nan 8.280 nan 0.000 0.527 49 S N -1.850 113.827 115.700 -0.038 0.000 2.556 49 S HA -0.000 4.468 4.470 -0.003 0.000 0.216 49 S C 1.344 176.015 174.600 0.118 0.000 0.970 49 S CA 0.235 58.450 58.200 0.025 0.000 0.912 49 S CB -0.149 63.079 63.200 0.046 0.000 0.790 49 S HN 0.418 nan 8.310 nan 0.000 0.504 50 D N 1.220 121.581 120.400 -0.066 0.000 2.077 50 D HA -0.016 4.622 4.640 -0.003 0.000 0.196 50 D C -0.091 175.822 176.300 -0.644 0.000 0.986 50 D CA 1.203 54.949 54.000 -0.422 0.000 0.829 50 D CB -0.083 40.403 40.800 -0.523 0.000 0.983 50 D HN 0.490 nan 8.370 nan 0.000 0.453 51 F N 0.826 120.533 119.950 -0.405 0.000 2.928 51 F HA 0.185 4.711 4.527 -0.003 0.000 0.337 51 F C 0.048 175.588 175.800 -0.434 0.000 1.259 51 F CA -0.346 57.460 58.000 -0.323 0.000 1.267 51 F CB 0.199 39.130 39.000 -0.116 0.000 0.986 51 F HN -0.150 nan 8.300 nan 0.000 0.507 52 H N -0.026 118.992 119.070 -0.086 0.000 2.466 52 H HA 0.501 5.055 4.556 -0.003 0.000 0.338 52 H C -0.645 174.423 175.328 -0.434 0.000 1.091 52 H CA -0.580 55.442 56.048 -0.044 0.000 1.207 52 H CB 1.530 31.411 29.762 0.200 0.000 1.466 52 H HN 0.061 nan 8.280 nan 0.000 0.493 75 R N 1.948 122.443 120.500 -0.007 0.000 2.090 75 R HA 0.071 4.409 4.340 -0.003 0.000 0.228 75 R C -0.348 175.786 176.300 -0.277 0.000 1.110 75 R CA 1.331 57.309 56.100 -0.203 0.000 0.973 75 R CB 0.370 30.386 30.300 -0.474 0.000 0.869 75 R HN 0.165 nan 8.270 nan 0.000 0.440 76 F N 0.387 120.462 119.950 0.208 0.000 2.495 76 F HA 0.321 4.847 4.527 -0.003 0.000 0.327 76 F C -0.328 175.573 175.800 0.169 0.000 1.103 76 F CA -1.198 56.874 58.000 0.120 0.000 0.949 76 F CB 1.840 40.894 39.000 0.090 0.000 1.142 76 F HN -0.130 nan 8.300 nan 0.000 0.457 77 E N 2.932 123.281 120.200 0.248 0.000 2.200 77 E HA 0.411 4.759 4.350 -0.003 0.000 0.283 77 E C -0.811 175.895 176.600 0.177 0.000 1.015 77 E CA -0.193 56.344 56.400 0.229 0.000 0.819 77 E CB 0.677 30.461 29.700 0.141 0.000 1.081 77 E HN 0.429 nan 8.360 nan 0.000 0.397 78 I N 6.437 127.091 120.570 0.141 0.000 2.396 78 I HA 0.047 4.215 4.170 -0.003 0.000 0.289 78 I C 0.563 176.706 176.117 0.044 0.000 1.056 78 I CA -0.376 60.965 61.300 0.069 0.000 1.365 78 I CB 0.655 38.706 38.000 0.086 0.000 1.407 78 I HN 0.607 nan 8.210 nan 0.000 0.509 79 I N 3.252 123.822 120.570 0.000 0.000 3.039 79 I HA 0.079 4.247 4.170 -0.003 0.000 0.270 79 I C 1.181 177.256 176.117 -0.070 0.000 1.150 79 I CA 0.559 61.841 61.300 -0.029 0.000 1.448 79 I CB -0.947 37.022 38.000 -0.051 0.000 1.197 79 I HN 0.515 nan 8.210 nan 0.000 0.450 80 E N 1.463 121.601 120.200 -0.104 0.000 2.442 80 E HA 0.307 4.655 4.350 -0.003 0.000 0.262 80 E C 1.233 177.766 176.600 -0.112 0.000 1.004 80 E CA 1.177 57.512 56.400 -0.108 0.000 0.928 80 E CB 0.241 29.856 29.700 -0.141 0.000 0.937 80 E HN 0.489 nan 8.360 nan 0.000 0.446 81 G N 3.948 112.722 108.800 -0.044 0.000 2.241 81 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.244 81 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.244 81 G C 0.066 175.004 174.900 0.063 0.000 0.998 81 G CA 0.385 45.501 45.100 0.026 0.000 0.621 81 G HN 0.632 nan 8.290 nan 0.000 0.519 82 R N 0.987 121.509 120.500 0.037 0.000 2.543 82 R HA 0.534 4.872 4.340 -0.003 0.000 0.268 82 R C -0.190 176.131 176.300 0.035 0.000 1.067 82 R CA -0.487 55.640 56.100 0.045 0.000 1.142 82 R CB 0.745 31.067 30.300 0.037 0.000 1.110 82 R HN 0.208 nan 8.270 nan 0.000 0.549 83 D N 0.612 121.037 120.400 0.042 0.000 2.449 83 D HA -0.067 4.572 4.640 -0.003 0.000 0.236 83 D C 0.654 176.981 176.300 0.045 0.000 1.149 83 D CA 0.310 54.336 54.000 0.043 0.000 0.878 83 D CB 0.839 41.665 40.800 0.043 0.000 1.198 83 D HN 0.442 nan 8.370 nan 0.000 0.446 84 R N 1.219 121.756 120.500 0.061 0.000 2.148 84 R HA -0.079 4.259 4.340 -0.003 0.000 0.227 84 R C 2.035 178.438 176.300 0.171 0.000 1.103 84 R CA 1.204 57.361 56.100 0.095 0.000 0.983 84 R CB 0.035 30.423 30.300 0.148 0.000 0.874 84 R HN 0.507 nan 8.270 nan 0.000 0.451 85 T N 1.027 115.659 114.554 0.130 0.000 2.708 85 T HA -0.193 4.156 4.350 -0.003 0.000 0.266 85 T C 1.660 176.436 174.700 0.126 0.000 1.037 85 T CA 1.568 63.748 62.100 0.133 0.000 1.146 85 T CB -0.086 68.830 68.868 0.079 0.000 0.865 85 T HN 0.265 nan 8.240 nan 0.000 0.435 86 M N 1.051 120.702 119.600 0.085 0.000 2.132 86 M HA 0.036 4.514 4.480 -0.003 0.000 0.263 86 M C 2.367 178.702 176.300 0.057 0.000 1.065 86 M CA 1.612 56.953 55.300 0.068 0.000 1.122 86 M CB -0.287 32.344 32.600 0.052 0.000 1.365 86 M HN 0.229 nan 8.290 nan 0.000 0.411 87 A N -0.050 122.783 122.820 0.022 0.000 1.858 87 A HA -0.210 4.108 4.320 -0.003 0.000 0.216 87 A C 1.822 179.352 177.584 -0.090 0.000 1.190 87 A CA 1.809 53.802 52.037 -0.073 0.000 0.617 87 A CB -1.637 17.256 19.000 -0.178 0.000 0.827 87 A HN 0.839 nan 8.150 nan 0.000 0.443 88 W N 0.155 121.450 121.300 -0.008 0.000 2.374 88 W HA -0.100 4.559 4.660 -0.001 0.000 0.288 88 W C 2.583 179.092 176.519 -0.017 0.000 1.218 88 W CA 1.493 58.820 57.345 -0.030 0.000 1.245 88 W CB -0.318 29.119 29.460 -0.038 0.000 1.126 88 W HN 0.276 nan 8.180 nan 0.000 0.545 89 T N -0.205 114.476 114.554 0.211 0.000 2.777 89 T HA -0.229 4.119 4.350 -0.003 0.000 0.266 89 T C 1.891 176.656 174.700 0.107 0.000 1.040 89 T CA 1.667 63.849 62.100 0.136 0.000 1.141 89 T CB -0.809 68.118 68.868 0.097 0.000 0.868 89 T HN 0.129 nan 8.240 nan 0.000 0.444 90 V N 1.015 120.981 119.914 0.087 0.000 2.453 90 V HA -0.073 4.046 4.120 -0.003 0.000 0.247 90 V C 2.305 178.453 176.094 0.090 0.000 1.048 90 V CA 1.344 63.691 62.300 0.080 0.000 1.049 90 V CB -0.698 31.171 31.823 0.076 0.000 0.672 90 V HN 0.327 nan 8.190 nan 0.000 0.457 91 V N 1.587 121.546 119.914 0.074 0.000 2.295 91 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 91 V C 2.413 178.596 176.094 0.148 0.000 1.049 91 V CA 2.909 65.253 62.300 0.074 0.000 1.024 91 V CB -1.160 30.554 31.823 -0.181 0.000 0.648 91 V HN 0.668 nan 8.190 nan 0.000 0.447 92 N N -0.370 118.425 118.700 0.159 0.000 2.142 92 N HA -0.171 4.568 4.740 -0.003 0.000 0.186 92 N C 2.050 177.616 175.510 0.093 0.000 1.023 92 N CA 1.440 54.570 53.050 0.132 0.000 0.852 92 N CB -0.257 38.305 38.487 0.125 0.000 0.998 92 N HN 0.375 nan 8.380 nan 0.000 0.424 93 S N 0.469 116.217 115.700 0.081 0.000 2.370 93 S HA -0.071 4.397 4.470 -0.003 0.000 0.226 93 S C 1.832 176.455 174.600 0.038 0.000 1.033 93 S CA 0.908 59.142 58.200 0.058 0.000 1.011 93 S CB -0.312 62.925 63.200 0.061 0.000 0.852 93 S HN 0.229 nan 8.310 nan 0.000 0.457 94 I N 0.899 121.477 120.570 0.013 0.000 2.142 94 I HA -0.228 3.940 4.170 -0.003 0.000 0.240 94 I C 2.550 178.627 176.117 -0.067 0.000 1.078 94 I CA 1.182 62.417 61.300 -0.109 0.000 1.343 94 I CB -0.564 37.196 38.000 -0.400 0.000 1.046 94 I HN 0.414 nan 8.210 nan 0.000 0.405 95 C N 1.387 120.718 119.300 0.051 0.000 2.422 95 C HA -0.116 4.343 4.460 -0.003 0.000 0.279 95 C C 2.427 177.455 174.990 0.064 0.000 1.305 95 C CA 0.945 60.022 59.018 0.098 0.000 1.757 95 C CB -1.500 26.336 27.740 0.160 0.000 1.962 95 C HN 0.589 nan 8.230 nan 0.000 0.499 96 N N 0.181 118.912 118.700 0.051 0.000 2.415 96 N HA -0.048 4.690 4.740 -0.003 0.000 0.176 96 N C 1.399 176.929 175.510 0.034 0.000 1.042 96 N CA 1.093 54.168 53.050 0.041 0.000 0.902 96 N CB -0.517 37.992 38.487 0.037 0.000 0.986 96 N HN 0.489 nan 8.380 nan 0.000 0.447 97 T N 1.170 115.742 114.554 0.030 0.000 2.623 97 T HA -0.089 4.259 4.350 -0.003 0.000 0.254 97 T C 1.504 176.225 174.700 0.035 0.000 1.075 97 T CA 1.522 63.641 62.100 0.030 0.000 1.177 97 T CB -0.612 68.276 68.868 0.033 0.000 0.869 97 T HN 0.476 nan 8.240 nan 0.000 0.403 98 T N -0.163 114.411 114.554 0.034 0.000 2.726 98 T HA 0.425 4.773 4.350 -0.003 0.000 0.294 98 T C 1.040 175.768 174.700 0.047 0.000 1.013 98 T CA -0.199 61.930 62.100 0.050 0.000 0.996 98 T CB 0.908 69.810 68.868 0.057 0.000 1.016 98 T HN 0.311 nan 8.240 nan 0.000 0.529 99 G N 0.470 109.304 108.800 0.057 0.000 3.936 99 G HA2 0.455 4.413 3.960 -0.003 0.000 0.296 99 G HA3 0.455 4.413 3.960 -0.003 0.000 0.296 99 G C 0.029 174.977 174.900 0.079 0.000 1.121 99 G CA -0.505 44.630 45.100 0.060 0.000 0.899 99 G HN 0.733 nan 8.290 nan 0.000 0.542 100 V N 0.828 120.801 119.914 0.098 0.000 2.673 100 V HA 0.012 4.131 4.120 -0.003 0.000 0.303 100 V C 0.925 177.125 176.094 0.176 0.000 1.046 100 V CA -0.087 62.300 62.300 0.145 0.000 1.126 100 V CB 1.132 33.060 31.823 0.175 0.000 0.934 100 V HN 0.493 nan 8.190 nan 0.000 0.487 101 E N 3.452 123.751 120.200 0.166 0.000 2.418 101 E HA 0.055 4.403 4.350 -0.003 0.000 0.261 101 E C 0.177 176.892 176.600 0.192 0.000 1.070 101 E CA -0.100 56.388 56.400 0.147 0.000 0.931 101 E CB 0.488 30.259 29.700 0.117 0.000 0.954 101 E HN 0.486 nan 8.360 nan 0.000 0.439 102 K N 3.870 124.347 120.400 0.129 0.000 2.234 102 K HA 0.240 4.558 4.320 -0.003 0.000 0.282 102 K C -2.305 174.335 176.600 0.066 0.000 1.039 102 K CA -1.835 54.514 56.287 0.102 0.000 0.928 102 K CB 0.737 33.288 32.500 0.086 0.000 1.039 102 K HN 0.267 nan 8.250 nan 0.000 0.470 103 P HA 0.092 nan 4.420 nan 0.000 0.272 103 P C 0.150 177.527 177.300 0.129 0.000 1.223 103 P CA -0.396 62.712 63.100 0.012 0.000 0.784 103 P CB 0.667 32.262 31.700 -0.174 0.000 0.923 104 K N 0.657 121.119 120.400 0.102 0.000 2.228 104 K HA 0.118 4.436 4.320 -0.003 0.000 0.202 104 K C 0.378 176.863 176.600 -0.192 0.000 1.051 104 K CA 0.934 57.170 56.287 -0.085 0.000 0.960 104 K CB -0.190 32.208 32.500 -0.170 0.000 0.743 104 K HN 0.468 nan 8.250 nan 0.000 0.458 105 F N -0.257 119.811 119.950 0.197 0.000 2.577 105 F HA 0.363 4.889 4.527 -0.002 0.000 0.318 105 F C 0.346 176.091 175.800 -0.091 0.000 1.065 105 F CA -1.148 56.960 58.000 0.179 0.000 0.929 105 F CB 1.112 40.140 39.000 0.048 0.000 1.237 105 F HN -0.347 nan 8.300 nan 0.000 0.468 106 L N 4.254 125.412 121.223 -0.108 0.000 2.499 106 L HA 0.181 4.519 4.340 -0.003 0.000 0.273 106 L C -1.918 174.778 176.870 -0.290 0.000 1.195 106 L CA -1.326 53.152 54.840 -0.603 0.000 0.882 106 L CB 0.446 42.138 42.059 -0.612 0.000 1.133 106 L HN 0.375 nan 8.230 nan 0.000 0.483 107 P HA 0.271 nan 4.420 nan 0.000 0.310 107 P C -0.530 176.713 177.300 -0.096 0.000 1.309 107 P CA -0.456 62.559 63.100 -0.141 0.000 0.769 107 P CB 1.371 33.016 31.700 -0.091 0.000 1.327 108 D N -1.462 118.918 120.400 -0.034 0.000 2.394 108 D HA 0.230 4.868 4.640 -0.003 0.000 0.226 108 D C 0.498 176.761 176.300 -0.062 0.000 0.990 108 D CA 0.946 54.909 54.000 -0.062 0.000 0.902 108 D CB 0.348 41.098 40.800 -0.084 0.000 1.038 108 D HN 0.210 nan 8.370 nan 0.000 0.499 109 L N -0.651 120.574 121.223 0.004 0.000 2.376 109 L HA 0.395 4.733 4.340 -0.003 0.000 0.258 109 L C -1.317 175.692 176.870 0.232 0.000 1.013 109 L CA -1.180 53.704 54.840 0.072 0.000 0.822 109 L CB 2.466 44.509 42.059 -0.027 0.000 1.388 109 L HN -0.171 nan 8.230 nan 0.000 0.413 110 Y N 0.768 121.087 120.300 0.032 0.000 2.341 110 Y HA 0.346 4.895 4.550 -0.002 0.000 0.338 110 Y C -0.636 175.118 175.900 -0.244 0.000 0.965 110 Y CA -0.719 57.231 58.100 -0.250 0.000 1.108 110 Y CB 1.490 39.612 38.460 -0.563 0.000 1.180 110 Y HN 0.452 nan 8.280 nan 0.000 0.458 111 D N 4.758 124.635 120.400 -0.873 0.000 2.380 111 D HA 0.051 4.689 4.640 -0.003 0.000 0.230 111 D C -0.055 175.688 176.300 -0.929 0.000 1.154 111 D CA 0.087 53.683 54.000 -0.674 0.000 0.859 111 D CB 0.405 41.011 40.800 -0.323 0.000 1.045 111 D HN 0.638 nan 8.370 nan 0.000 0.495 112 Y N 2.674 122.707 120.300 -0.444 0.000 2.571 112 Y HA -0.031 4.517 4.550 -0.003 0.000 0.294 112 Y C 2.333 178.114 175.900 -0.198 0.000 1.141 112 Y CA 0.628 58.620 58.100 -0.180 0.000 1.308 112 Y CB 0.097 38.546 38.460 -0.018 0.000 1.002 112 Y HN 0.389 nan 8.280 nan 0.000 0.551 113 K N 0.181 120.483 120.400 -0.163 0.000 2.063 113 K HA -0.071 4.248 4.320 -0.003 0.000 0.204 113 K C 1.419 177.941 176.600 -0.131 0.000 1.039 113 K CA 0.990 57.202 56.287 -0.126 0.000 0.957 113 K CB 0.166 32.569 32.500 -0.162 0.000 0.764 113 K HN 0.030 nan 8.250 nan 0.000 0.447 114 E N 1.400 121.480 120.200 -0.200 0.000 2.502 114 E HA -0.027 4.321 4.350 -0.003 0.000 0.194 114 E C -0.424 176.060 176.600 -0.192 0.000 1.062 114 E CA 0.098 56.391 56.400 -0.178 0.000 0.867 114 E CB -0.174 29.407 29.700 -0.199 0.000 0.888 114 E HN 0.315 nan 8.360 nan 0.000 0.510 115 N N 1.652 120.197 118.700 -0.259 0.000 2.667 115 N HA -0.220 4.519 4.740 -0.003 0.000 0.263 115 N C -0.517 174.835 175.510 -0.262 0.000 1.038 115 N CA 0.981 53.896 53.050 -0.225 0.000 0.749 115 N CB -0.900 37.596 38.487 0.014 0.000 0.892 115 N HN 0.420 nan 8.380 nan 0.000 0.546 116 R N -1.517 118.599 120.500 -0.639 0.000 2.664 116 R HA 0.473 4.811 4.340 -0.003 0.000 0.266 116 R C -0.996 174.972 176.300 -0.552 0.000 1.046 116 R CA -0.871 55.010 56.100 -0.366 0.000 0.885 116 R CB 0.538 30.753 30.300 -0.142 0.000 1.254 116 R HN -0.126 nan 8.270 nan 0.000 0.465 117 F N 1.392 121.373 119.950 0.052 0.000 2.459 117 F HA 0.409 4.934 4.527 -0.003 0.000 0.346 117 F C 0.632 176.453 175.800 0.035 0.000 1.128 117 F CA -0.148 57.907 58.000 0.091 0.000 1.268 117 F CB 0.842 39.924 39.000 0.137 0.000 1.161 117 F HN 0.204 nan 8.300 nan 0.000 0.583 118 I N 1.630 122.328 120.570 0.212 0.000 2.465 118 I HA 0.240 4.408 4.170 -0.003 0.000 0.291 118 I C -0.758 175.386 176.117 0.044 0.000 1.014 118 I CA -0.951 60.415 61.300 0.109 0.000 1.093 118 I CB 2.011 40.014 38.000 0.005 0.000 1.267 118 I HN 0.411 nan 8.210 nan 0.000 0.431 119 E N 6.937 127.152 120.200 0.024 0.000 2.081 119 E HA 0.359 4.708 4.350 -0.003 0.000 0.281 119 E C -1.023 175.570 176.600 -0.012 0.000 0.986 119 E CA -0.446 55.945 56.400 -0.015 0.000 0.796 119 E CB 0.600 30.268 29.700 -0.052 0.000 1.085 119 E HN 0.269 nan 8.360 nan 0.000 0.398 120 I N 4.070 124.637 120.570 -0.005 0.000 2.342 120 I HA 0.467 4.636 4.170 -0.003 0.000 0.291 120 I C 0.785 177.065 176.117 0.272 0.000 1.010 120 I CA -0.338 60.986 61.300 0.040 0.000 1.308 120 I CB 0.806 38.687 38.000 -0.198 0.000 1.400 120 I HN 0.565 nan 8.210 nan 0.000 0.488 121 G N 5.342 114.336 108.800 0.322 0.000 2.481 121 G HA2 0.658 4.616 3.960 -0.003 0.000 0.315 121 G HA3 0.658 4.616 3.960 -0.003 0.000 0.315 121 G C -1.373 173.791 174.900 0.440 0.000 1.231 121 G CA -0.377 45.024 45.100 0.501 0.000 0.968 121 G HN 0.318 nan 8.290 nan 0.000 0.482 122 V N 0.423 120.522 119.914 0.310 0.000 2.577 122 V HA 0.700 4.818 4.120 -0.003 0.000 0.303 122 V C -0.061 175.962 176.094 -0.118 0.000 1.042 122 V CA -0.663 61.720 62.300 0.138 0.000 0.872 122 V CB 1.684 33.576 31.823 0.114 0.000 0.998 122 V HN 0.870 nan 8.190 nan 0.000 0.423 123 T N 3.630 118.110 114.554 -0.125 0.000 2.887 123 T HA 0.438 4.786 4.350 -0.003 0.000 0.288 123 T C 0.842 175.643 174.700 0.169 0.000 1.021 123 T CA -0.690 61.234 62.100 -0.295 0.000 1.000 123 T CB 1.409 69.980 68.868 -0.494 0.000 1.034 123 T HN 0.812 nan 8.240 nan 0.000 0.467 124 R N 2.724 123.242 120.500 0.031 0.000 2.317 124 R HA 0.338 4.677 4.340 -0.003 0.000 0.208 124 R C 0.881 177.238 176.300 0.095 0.000 0.914 124 R CA -0.216 55.948 56.100 0.106 0.000 1.060 124 R CB 0.469 30.465 30.300 -0.506 0.000 1.015 124 R HN 0.399 nan 8.270 nan 0.000 0.498 125 R N 1.038 121.554 120.500 0.027 0.000 2.647 125 R HA 0.285 4.623 4.340 -0.003 0.000 0.124 125 R C -0.410 175.951 176.300 0.101 0.000 1.294 125 R CA -0.656 55.477 56.100 0.056 0.000 1.060 125 R CB 0.288 30.592 30.300 0.007 0.000 1.282 125 R HN 0.075 nan 8.270 nan 0.000 0.430 126 E N 1.607 121.868 120.200 0.103 0.000 2.227 126 E HA 0.054 4.402 4.350 -0.003 0.000 0.282 126 E C 1.039 177.744 176.600 0.176 0.000 1.015 126 E CA -0.217 56.264 56.400 0.135 0.000 0.823 126 E CB 1.782 31.561 29.700 0.131 0.000 1.081 126 E HN 0.384 nan 8.360 nan 0.000 0.396 127 V N 1.199 121.225 119.914 0.187 0.000 2.343 127 V HA -0.310 3.809 4.120 -0.003 0.000 0.247 127 V C 2.083 178.333 176.094 0.260 0.000 1.051 127 V CA 2.129 64.563 62.300 0.223 0.000 1.036 127 V CB -0.735 31.200 31.823 0.186 0.000 0.654 127 V HN 0.807 nan 8.190 nan 0.000 0.451 128 H N 1.588 120.732 119.070 0.124 0.000 2.290 128 H HA -0.122 4.433 4.556 -0.003 0.000 0.298 128 H C 2.309 177.724 175.328 0.146 0.000 1.087 128 H CA 2.805 58.915 56.048 0.103 0.000 1.291 128 H CB -0.825 28.967 29.762 0.051 0.000 1.369 128 H HN 0.459 nan 8.280 nan 0.000 0.492 129 T N -0.309 114.282 114.554 0.061 0.000 2.684 129 T HA -0.210 4.138 4.350 -0.003 0.000 0.267 129 T C 1.678 176.403 174.700 0.041 0.000 1.036 129 T CA 1.655 63.747 62.100 -0.013 0.000 1.148 129 T CB -0.712 68.195 68.868 0.064 0.000 0.863 129 T HN 0.373 nan 8.240 nan 0.000 0.436 130 Y N 0.305 120.609 120.300 0.006 0.000 2.242 130 Y HA -0.099 4.449 4.550 -0.003 0.000 0.291 130 Y C 2.232 178.126 175.900 -0.009 0.000 1.137 130 Y CA 0.597 58.698 58.100 0.001 0.000 1.181 130 Y CB -0.564 37.922 38.460 0.044 0.000 0.989 130 Y HN 0.280 nan 8.280 nan 0.000 0.527 131 Y N 0.051 120.352 120.300 0.002 0.000 2.114 131 Y HA -0.349 4.199 4.550 -0.002 0.000 0.282 131 Y C 2.155 177.941 175.900 -0.190 0.000 1.165 131 Y CA 2.190 60.232 58.100 -0.096 0.000 1.148 131 Y CB -0.611 37.817 38.460 -0.053 0.000 0.972 131 Y HN 0.112 nan 8.280 nan 0.000 0.504 132 L N -0.127 121.041 121.223 -0.091 0.000 2.046 132 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 132 L C 2.438 179.154 176.870 -0.258 0.000 1.077 132 L CA 1.653 56.386 54.840 -0.179 0.000 0.747 132 L CB -0.573 41.367 42.059 -0.198 0.000 0.896 132 L HN 0.303 nan 8.230 nan 0.000 0.432 133 E N -0.075 119.958 120.200 -0.279 0.000 2.118 133 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 133 E C 2.160 178.515 176.600 -0.409 0.000 0.992 133 E CA 1.002 57.208 56.400 -0.324 0.000 0.804 133 E CB 0.064 29.554 29.700 -0.351 0.000 0.741 133 E HN 0.342 nan 8.360 nan 0.000 0.458 134 K N 0.206 120.296 120.400 -0.516 0.000 2.103 134 K HA -0.005 4.314 4.320 -0.003 0.000 0.204 134 K C 2.104 178.453 176.600 -0.419 0.000 1.052 134 K CA 0.848 56.843 56.287 -0.487 0.000 0.945 134 K CB -0.211 31.990 32.500 -0.497 0.000 0.722 134 K HN 0.044 nan 8.250 nan 0.000 0.443 135 A N 1.856 124.395 122.820 -0.468 0.000 1.933 135 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 135 A C 1.854 179.294 177.584 -0.240 0.000 1.175 135 A CA 1.744 53.558 52.037 -0.373 0.000 0.628 135 A CB -0.653 18.114 19.000 -0.388 0.000 0.814 135 A HN 0.439 nan 8.150 nan 0.000 0.444 136 N N -1.011 117.549 118.700 -0.234 0.000 2.300 136 N HA -0.101 4.638 4.740 -0.003 0.000 0.179 136 N C 1.841 177.231 175.510 -0.200 0.000 1.016 136 N CA 1.056 54.002 53.050 -0.174 0.000 0.876 136 N CB -0.069 38.328 38.487 -0.150 0.000 0.979 136 N HN 0.618 nan 8.380 nan 0.000 0.432 137 K N 1.262 121.489 120.400 -0.288 0.000 2.025 137 K HA -0.070 4.248 4.320 -0.003 0.000 0.207 137 K C 1.427 177.737 176.600 -0.484 0.000 1.049 137 K CA 1.252 57.290 56.287 -0.415 0.000 0.933 137 K CB 0.077 32.280 32.500 -0.495 0.000 0.714 137 K HN 0.006 nan 8.250 nan 0.000 0.438 138 I N 0.776 121.149 120.570 -0.329 0.000 3.226 138 I HA 0.013 4.181 4.170 -0.003 0.000 0.277 138 I C 0.308 176.453 176.117 0.048 0.000 1.243 138 I CA 0.379 61.602 61.300 -0.128 0.000 1.459 138 I CB 0.206 38.149 38.000 -0.094 0.000 1.093 138 I HN 0.134 nan 8.210 nan 0.000 0.453 139 K N 0.277 120.662 120.400 -0.025 0.000 3.193 139 K HA -0.277 4.041 4.320 -0.003 0.000 0.294 139 K C 1.494 178.103 176.600 0.014 0.000 1.185 139 K CA 0.823 57.114 56.287 0.007 0.000 0.866 139 K CB -2.197 30.339 32.500 0.059 0.000 1.227 139 K HN 0.531 nan 8.250 nan 0.000 0.467 140 S N 0.814 116.509 115.700 -0.008 0.000 2.570 140 S HA -0.464 4.004 4.470 -0.003 0.000 0.328 140 S C 1.232 175.861 174.600 0.048 0.000 1.282 140 S CA 2.489 60.699 58.200 0.016 0.000 1.204 140 S CB -1.105 62.077 63.200 -0.030 0.000 1.271 140 S HN 0.773 nan 8.310 nan 0.000 0.449 141 E N 1.128 121.349 120.200 0.034 0.000 2.495 141 E HA -0.391 3.958 4.350 -0.003 0.000 0.247 141 E C 0.761 177.404 176.600 0.072 0.000 1.346 141 E CA 1.789 58.218 56.400 0.048 0.000 0.705 141 E CB -1.385 28.341 29.700 0.043 0.000 1.251 141 E HN 0.856 nan 8.360 nan 0.000 0.405 142 K N -1.859 118.597 120.400 0.093 0.000 2.116 142 K HA 0.028 4.347 4.320 -0.003 0.000 0.125 142 K C -0.535 176.162 176.600 0.162 0.000 2.138 142 K CA 0.585 56.947 56.287 0.125 0.000 1.184 142 K CB 0.241 32.825 32.500 0.140 0.000 2.323 142 K HN 0.087 nan 8.250 nan 0.000 0.469 143 T N 1.724 116.372 114.554 0.155 0.000 2.834 143 T HA 0.089 4.438 4.350 -0.003 0.000 0.298 143 T C -0.448 174.343 174.700 0.152 0.000 0.966 143 T CA 0.168 62.376 62.100 0.180 0.000 1.141 143 T CB 0.443 69.388 68.868 0.128 0.000 0.905 143 T HN 0.151 nan 8.240 nan 0.000 0.535 144 H N 2.179 121.285 119.070 0.061 0.000 2.615 144 H HA 0.465 5.020 4.556 -0.003 0.000 0.363 144 H C -0.122 175.218 175.328 0.020 0.000 1.148 144 H CA -0.174 55.896 56.048 0.037 0.000 1.401 144 H CB 0.392 30.177 29.762 0.039 0.000 1.461 144 H HN 0.474 nan 8.280 nan 0.000 0.588 145 I N 3.265 123.733 120.570 -0.169 0.000 2.418 145 I HA 0.182 4.350 4.170 -0.003 0.000 0.287 145 I C -0.712 175.424 176.117 0.030 0.000 1.008 145 I CA -0.336 60.912 61.300 -0.086 0.000 1.104 145 I CB 1.351 39.167 38.000 -0.306 0.000 1.264 145 I HN 0.606 nan 8.210 nan 0.000 0.438 146 H N 6.722 125.789 119.070 -0.005 0.000 2.646 146 H HA 0.532 5.086 4.556 -0.003 0.000 0.328 146 H C -1.112 174.198 175.328 -0.030 0.000 0.998 146 H CA -0.847 55.192 56.048 -0.014 0.000 1.225 146 H CB 1.098 30.897 29.762 0.061 0.000 1.457 146 H HN 0.332 nan 8.280 nan 0.000 0.505 147 I N 6.211 126.910 120.570 0.215 0.000 2.377 147 I HA 0.203 4.371 4.170 -0.003 0.000 0.293 147 I C -0.630 175.486 176.117 -0.002 0.000 0.987 147 I CA -0.437 60.986 61.300 0.206 0.000 1.185 147 I CB 0.599 38.779 38.000 0.299 0.000 1.341 147 I HN 0.511 nan 8.210 nan 0.000 0.455 148 F N 3.375 123.467 119.950 0.236 0.000 2.492 148 F HA 0.510 5.035 4.527 -0.003 0.000 0.327 148 F C 0.800 176.655 175.800 0.092 0.000 1.079 148 F CA -0.522 57.569 58.000 0.152 0.000 0.967 148 F CB 2.020 41.049 39.000 0.049 0.000 1.169 148 F HN 0.486 nan 8.300 nan 0.000 0.472 149 S N 1.057 116.926 115.700 0.282 0.000 2.704 149 S HA 0.511 4.980 4.470 -0.003 0.000 0.305 149 S C 0.171 174.918 174.600 0.246 0.000 1.107 149 S CA -0.560 57.791 58.200 0.253 0.000 0.993 149 S CB 0.876 64.223 63.200 0.245 0.000 1.110 149 S HN 0.458 nan 8.310 nan 0.000 0.534 150 F N 0.855 120.962 119.950 0.260 0.000 2.558 150 F HA 0.084 4.610 4.527 -0.003 0.000 0.298 150 F C 2.655 178.532 175.800 0.129 0.000 1.119 150 F CA 1.087 59.231 58.000 0.240 0.000 1.451 150 F CB -0.317 38.867 39.000 0.306 0.000 1.091 150 F HN 0.819 nan 8.300 nan 0.000 0.563 151 T N -3.494 111.229 114.554 0.281 0.000 3.129 151 T HA 0.391 4.739 4.350 -0.003 0.000 0.251 151 T C 1.701 176.498 174.700 0.163 0.000 1.117 151 T CA 0.550 62.715 62.100 0.108 0.000 1.034 151 T CB -0.015 68.911 68.868 0.097 0.000 0.968 151 T HN 0.397 nan 8.240 nan 0.000 0.526 152 G N 0.743 109.720 108.800 0.295 0.000 2.176 152 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.232 152 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.232 152 G C -0.237 174.814 174.900 0.253 0.000 0.986 152 G CA -0.147 45.181 45.100 0.380 0.000 0.643 152 G HN 0.619 nan 8.290 nan 0.000 0.522 153 E N 0.600 120.923 120.200 0.206 0.000 2.314 153 E HA 0.582 4.930 4.350 -0.003 0.000 0.262 153 E C 0.352 177.052 176.600 0.165 0.000 1.093 153 E CA -0.096 56.396 56.400 0.154 0.000 0.908 153 E CB 0.804 30.583 29.700 0.132 0.000 1.091 153 E HN 0.696 nan 8.360 nan 0.000 0.425 154 E N 0.485 120.754 120.200 0.115 0.000 2.433 154 E HA 0.617 4.965 4.350 -0.003 0.000 0.278 154 E C -1.336 175.346 176.600 0.138 0.000 0.976 154 E CA -1.001 55.453 56.400 0.091 0.000 0.793 154 E CB 1.688 31.421 29.700 0.055 0.000 1.311 154 E HN 0.213 nan 8.360 nan 0.000 0.460 155 M N 1.506 121.166 119.600 0.100 0.000 2.322 155 M HA 0.713 5.191 4.480 -0.003 0.000 0.285 155 M C -2.261 173.909 176.300 -0.217 0.000 1.119 155 M CA -0.344 54.956 55.300 -0.001 0.000 0.953 155 M CB 2.151 34.734 32.600 -0.029 0.000 1.701 155 M HN 0.861 nan 8.290 nan 0.000 0.479 156 A N 2.199 124.662 122.820 -0.595 0.000 2.515 156 A HA 0.858 5.177 4.320 -0.003 0.000 0.296 156 A C -0.781 176.438 177.584 -0.609 0.000 1.094 156 A CA -0.720 50.918 52.037 -0.666 0.000 0.718 156 A CB 0.991 19.322 19.000 -1.115 0.000 1.307 156 A HN 0.756 nan 8.150 nan 0.000 0.408 157 T N 1.938 116.176 114.554 -0.527 0.000 2.871 157 T HA 0.223 4.571 4.350 -0.003 0.000 0.296 157 T C 0.392 174.889 174.700 -0.339 0.000 0.998 157 T CA 0.975 62.801 62.100 -0.456 0.000 1.162 157 T CB -0.145 68.281 68.868 -0.737 0.000 0.947 157 T HN 0.692 nan 8.240 nan 0.000 0.536 158 K N 1.636 121.912 120.400 -0.206 0.000 3.088 158 K HA -0.237 4.082 4.320 -0.003 0.000 0.273 158 K C 0.795 177.312 176.600 -0.138 0.000 1.111 158 K CA 0.445 56.667 56.287 -0.109 0.000 0.803 158 K CB -1.879 30.619 32.500 -0.004 0.000 1.226 158 K HN 1.077 nan 8.250 nan 0.000 0.485 159 A N 0.203 122.855 122.820 -0.280 0.000 2.771 159 A HA -0.247 4.071 4.320 -0.003 0.000 0.294 159 A C 0.023 177.456 177.584 -0.251 0.000 1.500 159 A CA 1.497 53.358 52.037 -0.294 0.000 0.829 159 A CB -1.030 17.970 19.000 0.001 0.000 0.998 159 A HN 0.517 nan 8.150 nan 0.000 0.526 160 D N -1.428 118.796 120.400 -0.294 0.000 2.373 160 D HA 0.538 5.176 4.640 -0.003 0.000 0.227 160 D C 0.336 176.531 176.300 -0.174 0.000 1.091 160 D CA -0.340 53.612 54.000 -0.081 0.000 0.840 160 D CB 0.222 41.067 40.800 0.075 0.000 1.060 160 D HN 0.326 nan 8.370 nan 0.000 0.502 161 Y N 2.536 122.859 120.300 0.039 0.000 2.466 161 Y HA 0.028 4.577 4.550 -0.003 0.000 0.272 161 Y C 1.948 177.948 175.900 0.167 0.000 1.169 161 Y CA 0.238 58.346 58.100 0.014 0.000 1.285 161 Y CB 0.408 38.864 38.460 -0.007 0.000 1.078 161 Y HN 0.473 nan 8.280 nan 0.000 0.523 162 T N -0.406 114.270 114.554 0.203 0.000 12.971 162 T HA -0.329 4.020 4.350 -0.003 0.000 0.419 162 T C 0.303 175.072 174.700 0.117 0.000 1.442 162 T CA 1.761 63.966 62.100 0.176 0.000 2.370 162 T CB -1.358 67.705 68.868 0.325 0.000 2.822 162 T HN 0.131 nan 8.240 nan 0.000 0.691 163 L N 3.130 124.395 121.223 0.072 0.000 2.399 163 L HA 0.518 4.857 4.340 -0.003 0.000 0.265 163 L C 0.625 177.503 176.870 0.014 0.000 1.089 163 L CA -1.094 53.692 54.840 -0.090 0.000 0.802 163 L CB 0.457 42.314 42.059 -0.336 0.000 1.180 163 L HN 0.501 nan 8.230 nan 0.000 0.454 164 D N 0.050 120.449 120.400 -0.002 0.000 2.361 164 D HA -0.031 4.607 4.640 -0.003 0.000 0.239 164 D C 0.729 177.051 176.300 0.036 0.000 1.200 164 D CA -0.345 53.675 54.000 0.034 0.000 0.915 164 D CB 0.647 41.475 40.800 0.046 0.000 1.170 164 D HN 0.399 nan 8.370 nan 0.000 0.444 165 E N 0.534 120.750 120.200 0.027 0.000 2.070 165 E HA -0.265 4.084 4.350 -0.003 0.000 0.197 165 E C 1.576 178.186 176.600 0.016 0.000 1.004 165 E CA 1.330 57.737 56.400 0.012 0.000 0.805 165 E CB -0.161 29.537 29.700 -0.004 0.000 0.744 165 E HN 0.767 nan 8.360 nan 0.000 0.451 166 E N 0.303 120.516 120.200 0.021 0.000 2.106 166 E HA -0.112 4.236 4.350 -0.003 0.000 0.192 166 E C 2.063 178.677 176.600 0.024 0.000 0.984 166 E CA 1.052 57.461 56.400 0.016 0.000 0.806 166 E CB 0.168 29.883 29.700 0.024 0.000 0.750 166 E HN 0.060 nan 8.360 nan 0.000 0.458 167 S N 0.458 116.190 115.700 0.053 0.000 2.383 167 S HA -0.101 4.367 4.470 -0.003 0.000 0.227 167 S C 1.817 176.418 174.600 0.003 0.000 1.026 167 S CA 0.807 59.044 58.200 0.062 0.000 0.981 167 S CB -0.160 63.125 63.200 0.141 0.000 0.818 167 S HN 0.258 nan 8.310 nan 0.000 0.472 168 R N 1.290 121.806 120.500 0.028 0.000 2.092 168 R HA 0.060 4.398 4.340 -0.003 0.000 0.231 168 R C 2.538 178.874 176.300 0.059 0.000 1.119 168 R CA 1.158 57.322 56.100 0.108 0.000 0.970 168 R CB -0.453 29.972 30.300 0.208 0.000 0.864 168 R HN 0.418 nan 8.270 nan 0.000 0.440 169 A N 1.280 124.102 122.820 0.003 0.000 1.969 169 A HA -0.131 4.188 4.320 -0.003 0.000 0.218 169 A C 2.029 179.539 177.584 -0.123 0.000 1.169 169 A CA 0.917 52.916 52.037 -0.063 0.000 0.635 169 A CB -0.257 18.702 19.000 -0.069 0.000 0.810 169 A HN 0.207 nan 8.150 nan 0.000 0.445 170 R N -0.404 120.044 120.500 -0.086 0.000 2.091 170 R HA -0.079 4.260 4.340 -0.003 0.000 0.238 170 R C 1.915 178.135 176.300 -0.133 0.000 1.136 170 R CA 1.688 57.729 56.100 -0.098 0.000 0.959 170 R CB -0.515 29.756 30.300 -0.049 0.000 0.856 170 R HN 0.557 nan 8.270 nan 0.000 0.437 171 I N 0.931 121.401 120.570 -0.166 0.000 2.202 171 I HA -0.267 3.901 4.170 -0.003 0.000 0.242 171 I C 2.210 178.193 176.117 -0.223 0.000 1.091 171 I CA 1.394 62.533 61.300 -0.269 0.000 1.368 171 I CB -0.203 37.472 38.000 -0.541 0.000 1.058 171 I HN 0.120 nan 8.210 nan 0.000 0.410 172 K N 0.180 120.495 120.400 -0.142 0.000 2.097 172 K HA -0.147 4.171 4.320 -0.003 0.000 0.206 172 K C 2.090 178.542 176.600 -0.246 0.000 1.049 172 K CA 1.853 58.101 56.287 -0.065 0.000 0.933 172 K CB -0.264 32.242 32.500 0.010 0.000 0.717 172 K HN 0.319 nan 8.250 nan 0.000 0.442 173 T N 0.736 115.046 114.554 -0.407 0.000 2.746 173 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 173 T C 1.799 176.420 174.700 -0.132 0.000 1.039 173 T CA 1.465 63.267 62.100 -0.496 0.000 1.142 173 T CB -0.161 68.493 68.868 -0.357 0.000 0.866 173 T HN 0.159 nan 8.240 nan 0.000 0.444 174 R N 1.278 121.727 120.500 -0.084 0.000 2.083 174 R HA 0.041 4.380 4.340 -0.003 0.000 0.237 174 R C 2.209 178.557 176.300 0.079 0.000 1.137 174 R CA 1.476 57.571 56.100 -0.007 0.000 0.951 174 R CB -1.050 29.228 30.300 -0.035 0.000 0.851 174 R HN 0.402 nan 8.270 nan 0.000 0.434 175 L N -0.588 120.669 121.223 0.057 0.000 2.046 175 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 175 L C 2.172 179.255 176.870 0.356 0.000 1.077 175 L CA 1.073 55.971 54.840 0.098 0.000 0.747 175 L CB -0.585 41.373 42.059 -0.168 0.000 0.896 175 L HN 0.107 nan 8.230 nan 0.000 0.432 176 F N 0.946 120.941 119.950 0.075 0.000 2.048 176 F HA -0.364 4.161 4.527 -0.003 0.000 0.296 176 F C 2.736 178.558 175.800 0.037 0.000 1.109 176 F CA 2.242 60.271 58.000 0.047 0.000 1.214 176 F CB -1.301 37.708 39.000 0.015 0.000 0.963 176 F HN 0.062 nan 8.300 nan 0.000 0.491 177 T N 0.688 115.415 114.554 0.289 0.000 2.708 177 T HA -0.163 4.185 4.350 -0.003 0.000 0.266 177 T C 2.175 176.962 174.700 0.145 0.000 1.037 177 T CA 1.696 63.892 62.100 0.160 0.000 1.146 177 T CB -0.588 68.345 68.868 0.109 0.000 0.865 177 T HN 0.181 nan 8.240 nan 0.000 0.435 178 I N 0.911 121.610 120.570 0.216 0.000 2.151 178 I HA -0.241 3.927 4.170 -0.003 0.000 0.243 178 I C 2.807 179.036 176.117 0.186 0.000 1.080 178 I CA 1.506 62.980 61.300 0.290 0.000 1.339 178 I CB -0.420 37.857 38.000 0.463 0.000 1.039 178 I HN 0.132 nan 8.210 nan 0.000 0.409 179 R N 1.117 121.712 120.500 0.158 0.000 2.081 179 R HA -0.268 4.070 4.340 -0.003 0.000 0.235 179 R C 2.428 178.547 176.300 -0.302 0.000 1.131 179 R CA 2.128 58.084 56.100 -0.241 0.000 0.960 179 R CB -0.174 29.787 30.300 -0.565 0.000 0.856 179 R HN 0.531 nan 8.270 nan 0.000 0.436 180 Q N -0.028 119.661 119.800 -0.184 0.000 2.084 180 Q HA -0.153 4.186 4.340 -0.003 0.000 0.202 180 Q C 1.743 177.674 176.000 -0.114 0.000 0.978 180 Q CA 1.613 57.319 55.803 -0.162 0.000 0.844 180 Q CB -0.311 28.372 28.738 -0.092 0.000 0.898 180 Q HN 0.185 nan 8.270 nan 0.000 0.426 181 E N 0.477 120.638 120.200 -0.065 0.000 2.072 181 E HA -0.052 4.297 4.350 -0.003 0.000 0.191 181 E C 1.970 178.412 176.600 -0.264 0.000 0.985 181 E CA 1.477 57.845 56.400 -0.054 0.000 0.801 181 E CB -0.229 29.553 29.700 0.136 0.000 0.750 181 E HN 0.501 nan 8.360 nan 0.000 0.452 182 M N -0.490 118.851 119.600 -0.432 0.000 2.086 182 M HA -0.172 4.306 4.480 -0.003 0.000 0.261 182 M C 2.288 178.490 176.300 -0.163 0.000 1.067 182 M CA 1.717 56.721 55.300 -0.493 0.000 1.116 182 M CB -0.373 32.057 32.600 -0.283 0.000 1.348 182 M HN 0.133 nan 8.290 nan 0.000 0.407 183 A N -0.306 122.474 122.820 -0.066 0.000 1.908 183 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 183 A C 2.269 179.827 177.584 -0.043 0.000 1.181 183 A CA 2.284 54.313 52.037 -0.013 0.000 0.627 183 A CB -1.008 17.915 19.000 -0.129 0.000 0.818 183 A HN 0.458 nan 8.150 nan 0.000 0.445 184 S N -0.645 115.010 115.700 -0.074 0.000 2.392 184 S HA -0.200 4.269 4.470 -0.003 0.000 0.232 184 S C 1.829 176.405 174.600 -0.040 0.000 1.041 184 S CA 1.769 59.938 58.200 -0.051 0.000 1.026 184 S CB -0.270 62.904 63.200 -0.044 0.000 0.845 184 S HN 0.676 nan 8.310 nan 0.000 0.465 185 R N -0.415 120.046 120.500 -0.064 0.000 2.362 185 R HA 0.267 4.605 4.340 -0.003 0.000 0.227 185 R C 1.353 177.634 176.300 -0.033 0.000 0.905 185 R CA 0.545 56.617 56.100 -0.046 0.000 1.067 185 R CB 0.360 30.619 30.300 -0.068 0.000 1.078 185 R HN 0.420 nan 8.270 nan 0.000 0.516 186 G N 0.743 109.530 108.800 -0.023 0.000 2.157 186 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.239 186 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.239 186 G C 0.463 175.364 174.900 0.002 0.000 0.982 186 G CA -0.299 44.801 45.100 0.000 0.000 0.650 186 G HN 0.133 nan 8.290 nan 0.000 0.527 187 L N -0.287 120.922 121.223 -0.024 0.000 2.529 187 L HA 0.344 4.682 4.340 -0.003 0.000 0.223 187 L C 2.204 179.085 176.870 0.019 0.000 1.113 187 L CA 0.662 55.478 54.840 -0.041 0.000 0.861 187 L CB -0.952 41.013 42.059 -0.157 0.000 1.012 187 L HN 0.602 nan 8.230 nan 0.000 0.461 188 W N 0.762 122.004 121.300 -0.097 0.000 2.418 188 W HA -0.163 4.495 4.660 -0.003 0.000 0.292 188 W C 1.773 178.290 176.519 -0.002 0.000 1.213 188 W CA 1.112 58.428 57.345 -0.048 0.000 1.283 188 W CB 0.111 29.520 29.460 -0.085 0.000 1.119 188 W HN 0.250 nan 8.180 nan 0.000 0.542 189 D N -0.008 120.367 120.400 -0.042 0.000 2.116 189 D HA -0.223 4.415 4.640 -0.003 0.000 0.193 189 D C 2.229 178.400 176.300 -0.214 0.000 0.998 189 D CA 2.153 56.071 54.000 -0.136 0.000 0.836 189 D CB -0.229 40.561 40.800 -0.017 0.000 0.951 189 D HN 0.139 nan 8.370 nan 0.000 0.449 190 S N -0.723 114.900 115.700 -0.130 0.000 2.387 190 S HA -0.145 4.323 4.470 -0.003 0.000 0.226 190 S C 1.883 176.391 174.600 -0.153 0.000 1.026 190 S CA 0.394 58.526 58.200 -0.113 0.000 0.972 190 S CB -0.481 62.693 63.200 -0.044 0.000 0.814 190 S HN 0.261 nan 8.310 nan 0.000 0.477 191 F N 3.081 122.820 119.950 -0.351 0.000 2.126 191 F HA -0.020 4.506 4.527 -0.003 0.000 0.299 191 F C 2.425 177.851 175.800 -0.623 0.000 1.096 191 F CA 1.996 59.739 58.000 -0.429 0.000 1.255 191 F CB -0.638 38.079 39.000 -0.472 0.000 0.997 191 F HN 0.177 nan 8.300 nan 0.000 0.479 192 R N -0.053 119.841 120.500 -1.010 0.000 2.075 192 R HA -0.194 4.145 4.340 -0.003 0.000 0.232 192 R C 2.246 178.222 176.300 -0.539 0.000 1.126 192 R CA 1.894 57.399 56.100 -0.991 0.000 0.963 192 R CB -0.396 29.269 30.300 -1.059 0.000 0.858 192 R HN 0.354 nan 8.270 nan 0.000 0.435 193 Q N -0.095 119.477 119.800 -0.378 0.000 2.172 193 Q HA -0.085 4.254 4.340 -0.003 0.000 0.200 193 Q C 2.024 177.899 176.000 -0.209 0.000 0.964 193 Q CA 1.823 57.488 55.803 -0.230 0.000 0.855 193 Q CB 0.165 28.809 28.738 -0.156 0.000 0.918 193 Q HN 0.433 nan 8.270 nan 0.000 0.444 194 S N -0.000 115.557 115.700 -0.238 0.000 2.507 194 S HA -0.142 4.326 4.470 -0.003 0.000 0.235 194 S C 0.675 175.157 174.600 -0.198 0.000 0.988 194 S CA 0.130 58.221 58.200 -0.181 0.000 0.944 194 S CB -0.133 62.986 63.200 -0.135 0.000 0.762 194 S HN 0.349 nan 8.310 nan 0.000 0.526 195 E N 1.038 121.072 120.200 -0.277 0.000 2.351 195 E HA 0.114 4.463 4.350 -0.003 0.000 0.266 195 E C 0.891 177.418 176.600 -0.120 0.000 1.031 195 E CA -0.231 56.033 56.400 -0.226 0.000 0.911 195 E CB 0.469 29.996 29.700 -0.288 0.000 0.986 195 E HN 0.447 nan 8.360 nan 0.000 0.446 196 R N 2.964 123.420 120.500 -0.073 0.000 2.098 196 R HA 0.327 4.665 4.340 -0.003 0.000 0.203 196 R C 0.584 176.884 176.300 0.001 0.000 1.166 196 R CA 0.348 56.424 56.100 -0.041 0.000 1.090 196 R CB 0.644 30.915 30.300 -0.048 0.000 0.992 196 R HN 0.686 nan 8.270 nan 0.000 0.477 197 G N 0.000 108.812 108.800 0.021 0.000 5.446 197 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 197 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 197 G CA 0.000 45.139 45.100 0.066 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925