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 3jqo_1_M DATA FIRST_RESID 171 DATA SEQUENCE ETSEGSSALA KNLTPARLKA SRAGVXANPS LTVPKGKXIP cGTGTELDTT DATA SEQUENCE VPGQVScRVS QDVYSADGLV RLIDKGSWVD GQITGGIKDG QARVFVLWER DATA SEQUENCE IRNDQDGTIV NIDSAGTNSL GSAGIPGQVD AHXWERLRGA IXISLFSDTL DATA SEQUENCE TAXXXXXXXX XXXXXXXXXX XGQLASEALR SYXSIPPTLY DQQGDAVSIF DATA SEQUENCE VARDLDFSGV YTLADN 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 171 E HA 0.000 nan 4.350 nan 0.000 0.291 171 E C 0.000 176.600 176.600 0.000 0.000 1.382 171 E CA 0.000 56.400 56.400 0.000 0.000 0.976 171 E CB 0.000 29.700 29.700 0.000 0.000 0.812 172 T N -1.198 113.356 114.554 0.000 0.000 2.928 172 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 172 T C 0.318 175.018 174.700 0.000 0.000 1.008 172 T CA -0.070 62.030 62.100 0.000 0.000 1.057 172 T CB 1.491 70.359 68.868 0.000 0.000 1.018 172 T HN 0.442 nan 8.240 nan 0.000 0.493 173 S N 1.985 117.685 115.700 0.000 0.000 2.575 173 S HA -0.007 4.463 4.470 -0.000 0.000 0.295 173 S C 1.244 175.844 174.600 0.000 0.000 1.267 173 S CA 0.058 58.258 58.200 0.000 0.000 1.074 173 S CB -0.224 62.976 63.200 0.000 0.000 0.829 173 S HN 0.842 nan 8.310 nan 0.000 0.497 174 E N 3.842 124.042 120.200 0.000 0.000 2.058 174 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 174 E C 2.202 178.803 176.600 0.000 0.000 0.997 174 E CA 1.265 57.665 56.400 0.000 0.000 0.801 174 E CB -0.666 29.034 29.700 -0.000 0.000 0.746 174 E HN 0.935 nan 8.360 nan 0.000 0.450 175 G N 0.564 109.364 108.800 0.000 0.000 2.446 175 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 175 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 175 G C 1.663 176.563 174.900 0.000 0.000 1.168 175 G CA 1.076 46.176 45.100 0.000 0.000 0.771 175 G HN 0.264 nan 8.290 nan 0.000 0.551 176 S N -0.055 115.645 115.700 0.000 0.000 2.382 176 S HA -0.079 4.390 4.470 -0.000 0.000 0.228 176 S C 2.685 177.285 174.600 0.000 0.000 1.027 176 S CA 1.795 59.996 58.200 0.000 0.000 0.991 176 S CB -0.301 62.899 63.200 0.000 0.000 0.823 176 S HN 0.319 nan 8.310 nan 0.000 0.469 177 S N 1.080 116.780 115.700 0.000 0.000 2.371 177 S HA 0.112 4.582 4.470 -0.000 0.000 0.224 177 S C 2.224 176.824 174.600 0.000 0.000 1.029 177 S CA 0.892 59.093 58.200 0.000 0.000 0.978 177 S CB -0.573 62.627 63.200 0.000 0.000 0.833 177 S HN 0.672 nan 8.310 nan 0.000 0.466 178 A N 1.456 124.276 122.820 0.000 0.000 1.908 178 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 178 A C 2.111 179.695 177.584 0.000 0.000 1.181 178 A CA 1.490 53.527 52.037 0.000 0.000 0.627 178 A CB -0.726 18.274 19.000 0.000 0.000 0.818 178 A HN 0.430 nan 8.150 nan 0.000 0.445 179 L N -0.397 120.827 121.223 0.000 0.000 2.056 179 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 179 L C 2.635 179.505 176.870 0.001 0.000 1.078 179 L CA 2.141 56.981 54.840 0.001 0.000 0.749 179 L CB -0.831 41.228 42.059 0.001 0.000 0.901 179 L HN 0.329 nan 8.230 nan 0.000 0.433 180 A N -0.579 122.241 122.820 0.001 0.000 1.933 180 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 180 A C 2.461 180.046 177.584 0.001 0.000 1.175 180 A CA 1.898 53.935 52.037 0.001 0.000 0.628 180 A CB -0.609 18.392 19.000 0.001 0.000 0.814 180 A HN 0.507 nan 8.150 nan 0.000 0.444 181 K N -0.042 120.358 120.400 0.001 0.000 2.057 181 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 181 K C 1.523 178.124 176.600 0.001 0.000 1.050 181 K CA 1.671 57.959 56.287 0.001 0.000 0.935 181 K CB -0.300 32.200 32.500 0.000 0.000 0.715 181 K HN 0.637 nan 8.250 nan 0.000 0.439 182 N N 0.258 118.959 118.700 0.001 0.000 2.520 182 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 182 N C 1.061 176.572 175.510 0.001 0.000 1.068 182 N CA 0.360 53.411 53.050 0.001 0.000 0.911 182 N CB 0.111 38.598 38.487 0.001 0.000 0.961 182 N HN 0.164 nan 8.380 nan 0.000 0.446 183 L N -0.052 121.172 121.223 0.001 0.000 2.592 183 L HA 0.103 4.443 4.340 -0.000 0.000 0.227 183 L C -0.031 176.840 176.870 0.001 0.000 1.127 183 L CA 0.316 55.157 54.840 0.001 0.000 0.884 183 L CB 0.171 42.231 42.059 0.001 0.000 1.065 183 L HN -0.019 nan 8.230 nan 0.000 0.457 184 T N 2.381 116.936 114.554 0.001 0.000 2.832 184 T HA 0.344 4.694 4.350 -0.000 0.000 0.313 184 T C -2.096 172.605 174.700 0.002 0.000 1.035 184 T CA -1.034 61.067 62.100 0.001 0.000 0.950 184 T CB 0.987 69.856 68.868 0.001 0.000 0.984 184 T HN -0.011 nan 8.240 nan 0.000 0.486 185 P HA 0.493 nan 4.420 nan 0.000 0.279 185 P C -0.790 176.511 177.300 0.002 0.000 1.252 185 P CA -0.762 62.340 63.100 0.002 0.000 0.811 185 P CB 0.709 32.411 31.700 0.002 0.000 1.035 186 A N 3.241 126.063 122.820 0.002 0.000 2.438 186 A HA 0.154 4.474 4.320 -0.000 0.000 0.280 186 A C 0.603 178.189 177.584 0.003 0.000 1.160 186 A CA -0.394 51.644 52.037 0.002 0.000 0.821 186 A CB -0.386 18.615 19.000 0.002 0.000 1.101 186 A HN 0.310 nan 8.150 nan 0.000 0.515 187 R N 2.886 123.388 120.500 0.003 0.000 2.370 187 R HA 0.150 4.490 4.340 -0.000 0.000 0.309 187 R C -0.362 175.940 176.300 0.004 0.000 1.059 187 R CA 0.036 56.138 56.100 0.003 0.000 0.981 187 R CB 0.266 30.568 30.300 0.003 0.000 0.972 187 R HN 0.680 nan 8.270 nan 0.000 0.437 188 L N 3.743 124.969 121.223 0.005 0.000 2.416 188 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 188 L C 0.926 177.799 176.870 0.006 0.000 1.161 188 L CA -0.002 54.841 54.840 0.005 0.000 0.845 188 L CB 0.284 42.346 42.059 0.006 0.000 1.119 188 L HN 0.286 nan 8.230 nan 0.000 0.464 189 K N 2.316 122.720 120.400 0.006 0.000 2.412 189 K HA 0.324 4.643 4.320 -0.000 0.000 0.281 189 K C 0.215 176.819 176.600 0.007 0.000 1.027 189 K CA -0.450 55.841 56.287 0.006 0.000 0.989 189 K CB 0.951 33.455 32.500 0.007 0.000 0.935 189 K HN 0.712 nan 8.250 nan 0.000 0.475 190 A N 2.140 124.964 122.820 0.007 0.000 2.475 190 A HA 0.085 4.405 4.320 -0.000 0.000 0.239 190 A C 0.115 177.705 177.584 0.008 0.000 1.087 190 A CA 0.098 52.139 52.037 0.008 0.000 0.779 190 A CB 0.529 19.534 19.000 0.007 0.000 1.036 190 A HN 0.577 nan 8.150 nan 0.000 0.506 191 S N -0.221 115.485 115.700 0.009 0.000 2.521 191 S HA 0.571 5.041 4.470 -0.000 0.000 0.295 191 S C -0.438 174.168 174.600 0.010 0.000 1.098 191 S CA -0.740 57.466 58.200 0.011 0.000 0.999 191 S CB 0.762 63.969 63.200 0.012 0.000 1.034 191 S HN 0.662 nan 8.310 nan 0.000 0.483 192 R N 2.285 122.791 120.500 0.011 0.000 2.265 192 R HA 0.604 4.944 4.340 -0.000 0.000 0.319 192 R C 0.132 176.439 176.300 0.012 0.000 1.006 192 R CA -0.426 55.680 56.100 0.010 0.000 0.880 192 R CB 1.384 31.690 30.300 0.010 0.000 1.077 192 R HN 0.739 nan 8.270 nan 0.000 0.454 193 A N 2.089 124.916 122.820 0.011 0.000 2.425 193 A HA 0.546 4.866 4.320 -0.000 0.000 0.242 193 A C 0.359 177.951 177.584 0.012 0.000 1.077 193 A CA 0.258 52.302 52.037 0.012 0.000 0.781 193 A CB 0.671 19.678 19.000 0.012 0.000 1.020 193 A HN 0.830 nan 8.150 nan 0.000 0.494 194 G N -1.394 107.414 108.800 0.013 0.000 3.135 194 G HA2 0.675 4.635 3.960 -0.000 0.000 0.278 194 G HA3 0.675 4.635 3.960 -0.000 0.000 0.278 194 G C -0.565 174.343 174.900 0.014 0.000 1.302 194 G CA 0.220 45.328 45.100 0.013 0.000 0.880 194 G HN 1.917 nan 8.290 nan 0.000 0.574 198 N N 1.114 119.837 118.700 0.039 0.000 2.723 198 N HA 0.262 5.002 4.740 -0.000 0.000 0.290 198 N C -2.411 173.130 175.510 0.052 0.000 1.882 198 N CA -0.885 52.193 53.050 0.047 0.000 0.851 198 N CB 1.758 40.281 38.487 0.059 0.000 1.234 198 N HN 0.302 nan 8.380 nan 0.000 0.491 199 P HA -0.039 nan 4.420 nan 0.000 0.222 199 P C 0.973 178.297 177.300 0.039 0.000 1.147 199 P CA 1.008 64.131 63.100 0.038 0.000 0.790 199 P CB 0.487 32.203 31.700 0.027 0.000 0.780 200 S N -0.707 115.016 115.700 0.038 0.000 2.527 200 S HA 0.149 4.619 4.470 -0.000 0.000 0.222 200 S C 1.393 176.017 174.600 0.040 0.000 0.985 200 S CA 0.393 58.612 58.200 0.032 0.000 0.921 200 S CB -0.312 62.904 63.200 0.026 0.000 0.772 200 S HN 0.173 nan 8.310 nan 0.000 0.529 201 L N 1.343 122.610 121.223 0.072 0.000 3.202 201 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 201 L C -0.474 176.512 176.870 0.194 0.000 1.268 201 L CA -0.001 54.914 54.840 0.125 0.000 1.034 201 L CB 0.706 42.852 42.059 0.145 0.000 1.407 201 L HN 0.031 nan 8.230 nan 0.000 0.581 202 T N -0.112 114.528 114.554 0.144 0.000 2.886 202 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 202 T C -0.209 174.576 174.700 0.140 0.000 1.012 202 T CA -0.345 61.865 62.100 0.184 0.000 0.982 202 T CB 2.967 71.904 68.868 0.115 0.000 1.018 202 T HN -0.286 nan 8.240 nan 0.000 0.451 203 V N 6.624 126.661 119.914 0.205 0.000 2.368 203 V HA 0.336 4.456 4.120 -0.000 0.000 0.266 203 V C -1.845 174.300 176.094 0.085 0.000 1.045 203 V CA -1.636 60.733 62.300 0.115 0.000 0.899 203 V CB 0.596 32.504 31.823 0.142 0.000 1.006 203 V HN 0.672 nan 8.190 nan 0.000 0.470 204 P HA 0.273 nan 4.420 nan 0.000 0.278 204 P C -0.470 176.819 177.300 -0.018 0.000 1.258 204 P CA -0.865 62.248 63.100 0.022 0.000 0.811 204 P CB 1.000 32.709 31.700 0.016 0.000 1.063 205 K N 0.259 120.658 120.400 -0.002 0.000 2.569 205 K HA 0.107 4.426 4.320 -0.000 0.000 0.280 205 K C 1.278 177.795 176.600 -0.140 0.000 0.984 205 K CA 1.600 57.877 56.287 -0.016 0.000 1.064 205 K CB -0.755 31.789 32.500 0.073 0.000 0.866 205 K HN 0.912 nan 8.250 nan 0.000 0.492 206 G N 1.978 110.500 108.800 -0.463 0.000 2.217 206 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 206 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 206 G C 0.205 174.731 174.900 -0.624 0.000 0.990 206 G CA 0.113 44.750 45.100 -0.772 0.000 0.627 206 G HN 0.543 nan 8.290 nan 0.000 0.522 210 P HA 0.259 nan 4.420 nan 0.000 0.275 210 P C -0.783 176.425 177.300 -0.153 0.000 1.227 210 P CA -0.100 62.936 63.100 -0.108 0.000 0.781 210 P CB 1.890 33.543 31.700 -0.079 0.000 0.906 211 c N 2.260 120.763 118.600 -0.161 0.000 3.086 211 c HA 0.786 5.356 4.570 -0.000 0.000 0.311 211 c C 0.108 174.105 174.090 -0.154 0.000 1.260 211 c CA -0.235 55.964 56.329 -0.218 0.000 1.426 211 c CB 1.934 44.236 42.510 -0.346 0.000 1.826 211 c HN 0.732 nan 8.230 nan 0.000 0.474 212 G N 1.979 110.684 108.800 -0.159 0.000 2.487 212 G HA2 0.567 4.527 3.960 -0.000 0.000 0.314 212 G HA3 0.567 4.527 3.960 -0.000 0.000 0.314 212 G C -0.146 174.725 174.900 -0.049 0.000 1.267 212 G CA -0.044 45.001 45.100 -0.093 0.000 0.937 212 G HN 1.008 nan 8.290 nan 0.000 0.481 213 T N 0.521 115.089 114.554 0.024 0.000 2.928 213 T HA 0.377 4.727 4.350 -0.000 0.000 0.305 213 T C 1.526 176.311 174.700 0.142 0.000 1.035 213 T CA 0.284 62.453 62.100 0.116 0.000 1.145 213 T CB 1.784 70.734 68.868 0.137 0.000 0.963 213 T HN 0.521 nan 8.240 nan 0.000 0.545 214 G N 2.358 111.317 108.800 0.266 0.000 2.518 214 G HA2 0.143 4.103 3.960 -0.000 0.000 0.213 214 G HA3 0.143 4.103 3.960 -0.000 0.000 0.213 214 G C 0.741 175.768 174.900 0.211 0.000 1.226 214 G CA 0.314 45.616 45.100 0.337 0.000 0.822 214 G HN 1.080 nan 8.290 nan 0.000 0.546 215 T N 0.197 114.866 114.554 0.191 0.000 2.870 215 T HA 0.325 4.675 4.350 -0.000 0.000 0.300 215 T C 0.228 174.982 174.700 0.090 0.000 0.989 215 T CA -0.453 61.717 62.100 0.117 0.000 1.139 215 T CB 1.826 70.751 68.868 0.095 0.000 0.920 215 T HN 0.402 nan 8.240 nan 0.000 0.537 216 E N 1.778 122.020 120.200 0.071 0.000 2.485 216 E HA 0.128 4.477 4.350 -0.000 0.000 0.266 216 E C -0.556 176.059 176.600 0.025 0.000 1.090 216 E CA -0.347 56.077 56.400 0.041 0.000 0.987 216 E CB 0.339 30.103 29.700 0.107 0.000 0.974 216 E HN 0.708 nan 8.360 nan 0.000 0.455 217 L N 2.379 123.582 121.223 -0.033 0.000 2.401 217 L HA 0.578 4.918 4.340 -0.000 0.000 0.266 217 L C -1.676 175.215 176.870 0.035 0.000 0.991 217 L CA -0.735 54.097 54.840 -0.013 0.000 0.818 217 L CB 2.186 44.217 42.059 -0.047 0.000 1.321 217 L HN 0.535 nan 8.230 nan 0.000 0.413 218 D N 2.217 122.659 120.400 0.070 0.000 2.613 218 D HA 0.125 4.765 4.640 -0.000 0.000 0.230 218 D C 0.289 176.635 176.300 0.076 0.000 1.365 218 D CA 0.013 54.087 54.000 0.123 0.000 0.976 218 D CB 2.012 42.904 40.800 0.155 0.000 1.415 218 D HN 0.716 nan 8.370 nan 0.000 0.589 219 T N 0.178 114.777 114.554 0.074 0.000 3.252 219 T HA 0.016 4.366 4.350 -0.000 0.000 0.250 219 T C 1.386 176.115 174.700 0.049 0.000 1.123 219 T CA 0.489 62.619 62.100 0.049 0.000 1.006 219 T CB -0.215 68.680 68.868 0.046 0.000 0.992 219 T HN 0.239 nan 8.240 nan 0.000 0.547 220 T N 1.665 116.254 114.554 0.059 0.000 2.720 220 T HA 0.030 4.380 4.350 -0.000 0.000 0.268 220 T C 0.684 175.392 174.700 0.014 0.000 1.037 220 T CA 0.810 62.932 62.100 0.036 0.000 1.144 220 T CB -0.105 68.784 68.868 0.035 0.000 0.864 220 T HN 0.361 nan 8.240 nan 0.000 0.444 221 V N 2.899 122.823 119.914 0.016 0.000 2.531 221 V HA 0.368 4.488 4.120 -0.000 0.000 0.301 221 V C -2.424 173.672 176.094 0.004 0.000 1.034 221 V CA -2.195 60.108 62.300 0.006 0.000 0.865 221 V CB 1.817 33.644 31.823 0.006 0.000 0.995 221 V HN 0.129 nan 8.190 nan 0.000 0.424 222 P HA 0.553 nan 4.420 nan 0.000 0.271 222 P C 0.198 177.493 177.300 -0.008 0.000 1.218 222 P CA 0.322 63.419 63.100 -0.004 0.000 0.780 222 P CB 1.069 32.766 31.700 -0.004 0.000 0.901 223 G N 0.996 109.785 108.800 -0.017 0.000 2.529 223 G HA2 0.394 4.354 3.960 -0.000 0.000 0.238 223 G HA3 0.394 4.354 3.960 -0.000 0.000 0.238 223 G C -1.684 173.191 174.900 -0.041 0.000 1.207 223 G CA -0.485 44.602 45.100 -0.021 0.000 0.928 223 G HN 0.437 nan 8.290 nan 0.000 0.495 224 Q N -1.139 118.639 119.800 -0.037 0.000 2.297 224 Q HA 0.736 5.076 4.340 -0.000 0.000 0.269 224 Q C -0.372 175.597 176.000 -0.052 0.000 1.051 224 Q CA -0.708 55.064 55.803 -0.052 0.000 0.869 224 Q CB 2.689 31.412 28.738 -0.025 0.000 1.346 224 Q HN 0.743 nan 8.270 nan 0.000 0.457 225 V N -1.531 118.338 119.914 -0.074 0.000 3.130 225 V HA 0.932 5.052 4.120 -0.000 0.000 0.310 225 V C -0.854 175.345 176.094 0.174 0.000 1.158 225 V CA -1.028 61.267 62.300 -0.009 0.000 1.029 225 V CB 1.864 33.578 31.823 -0.180 0.000 1.057 225 V HN 0.844 nan 8.190 nan 0.000 0.436 226 S N 0.281 116.183 115.700 0.337 0.000 2.570 226 S HA 0.922 5.392 4.470 -0.000 0.000 0.286 226 S C -0.470 174.470 174.600 0.565 0.000 1.099 226 S CA -0.278 58.229 58.200 0.512 0.000 0.913 226 S CB 1.537 64.932 63.200 0.324 0.000 1.085 226 S HN 2.264 nan 8.310 nan 0.000 0.480 227 c N 0.834 119.671 118.600 0.395 0.000 3.171 227 c HA 0.910 5.480 4.570 -0.000 0.000 0.308 227 c C -0.769 173.270 174.090 -0.086 0.000 1.334 227 c CA -0.917 55.459 56.329 0.078 0.000 1.473 227 c CB 0.993 43.357 42.510 -0.244 0.000 1.866 227 c HN 1.272 nan 8.230 nan 0.000 0.465 228 R N 1.267 121.536 120.500 -0.385 0.000 2.480 228 R HA 0.674 5.014 4.340 -0.000 0.000 0.306 228 R C -1.017 175.030 176.300 -0.422 0.000 0.958 228 R CA -0.390 55.313 56.100 -0.662 0.000 0.861 228 R CB 1.563 31.183 30.300 -1.134 0.000 1.171 228 R HN 0.820 nan 8.270 nan 0.000 0.445 229 V N 3.866 123.572 119.914 -0.348 0.000 2.617 229 V HA -0.078 4.042 4.120 -0.000 0.000 0.304 229 V C 1.126 177.081 176.094 -0.232 0.000 1.040 229 V CA 0.748 62.894 62.300 -0.257 0.000 1.149 229 V CB 1.359 33.062 31.823 -0.201 0.000 0.914 229 V HN 0.979 nan 8.190 nan 0.000 0.487 230 S N 2.219 117.807 115.700 -0.186 0.000 2.439 230 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 230 S C 0.577 175.107 174.600 -0.117 0.000 1.029 230 S CA 0.610 58.720 58.200 -0.150 0.000 0.946 230 S CB 0.108 63.234 63.200 -0.123 0.000 0.797 230 S HN 0.819 nan 8.310 nan 0.000 0.504 231 Q N 0.824 120.560 119.800 -0.106 0.000 2.462 231 Q HA 0.312 4.651 4.340 -0.000 0.000 0.285 231 Q C -2.007 173.946 176.000 -0.079 0.000 1.035 231 Q CA -0.762 54.997 55.803 -0.075 0.000 0.799 231 Q CB 1.252 29.961 28.738 -0.048 0.000 1.452 231 Q HN 0.032 nan 8.270 nan 0.000 0.404 232 D N 0.510 120.874 120.400 -0.060 0.000 2.399 232 D HA 0.258 4.898 4.640 -0.000 0.000 0.241 232 D C -0.544 175.712 176.300 -0.074 0.000 1.133 232 D CA 0.234 54.159 54.000 -0.126 0.000 0.890 232 D CB 0.980 41.674 40.800 -0.176 0.000 1.201 232 D HN 0.246 nan 8.370 nan 0.000 0.432 233 V N 2.609 122.413 119.914 -0.183 0.000 2.444 233 V HA 0.210 4.330 4.120 -0.000 0.000 0.294 233 V C -0.547 175.417 176.094 -0.218 0.000 1.022 233 V CA -0.765 61.478 62.300 -0.095 0.000 0.850 233 V CB 0.701 32.465 31.823 -0.097 0.000 0.992 233 V HN 0.389 nan 8.190 nan 0.000 0.426 234 Y N 1.877 122.096 120.300 -0.135 0.000 2.374 234 Y HA 0.430 4.980 4.550 -0.000 0.000 0.322 234 Y C 1.438 177.264 175.900 -0.123 0.000 1.275 234 Y CA -0.197 57.819 58.100 -0.139 0.000 1.307 234 Y CB 1.210 39.604 38.460 -0.109 0.000 1.282 234 Y HN 0.756 nan 8.280 nan 0.000 0.509 235 S N 0.419 116.138 115.700 0.032 0.000 2.598 235 S HA 0.096 4.566 4.470 -0.000 0.000 0.256 235 S C 1.401 176.022 174.600 0.034 0.000 1.350 235 S CA -0.326 57.880 58.200 0.010 0.000 0.984 235 S CB 0.462 63.666 63.200 0.007 0.000 0.930 235 S HN 0.885 nan 8.310 nan 0.000 0.577 236 A N 1.048 123.885 122.820 0.029 0.000 1.997 236 A HA -0.201 4.118 4.320 -0.000 0.000 0.221 236 A C 1.599 179.190 177.584 0.013 0.000 1.172 236 A CA 2.084 54.133 52.037 0.021 0.000 0.645 236 A CB -1.230 17.786 19.000 0.026 0.000 0.813 236 A HN 0.981 nan 8.150 nan 0.000 0.454 237 D N -3.572 116.837 120.400 0.016 0.000 2.369 237 D HA 0.341 4.981 4.640 -0.000 0.000 0.211 237 D C 1.130 177.426 176.300 -0.007 0.000 1.077 237 D CA 0.871 54.873 54.000 0.004 0.000 0.842 237 D CB -0.414 40.389 40.800 0.005 0.000 0.947 237 D HN 0.853 nan 8.370 nan 0.000 0.509 238 G N 0.391 109.198 108.800 0.012 0.000 2.157 238 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 238 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 238 G C 0.809 175.700 174.900 -0.015 0.000 0.979 238 G CA 0.488 45.575 45.100 -0.021 0.000 0.650 238 G HN 0.405 nan 8.290 nan 0.000 0.529 239 L N -0.658 120.600 121.223 0.057 0.000 2.408 239 L HA 0.348 4.688 4.340 -0.000 0.000 0.215 239 L C 0.744 177.704 176.870 0.150 0.000 1.081 239 L CA 0.376 55.251 54.840 0.059 0.000 0.840 239 L CB 0.376 42.447 42.059 0.019 0.000 1.002 239 L HN 0.118 nan 8.230 nan 0.000 0.468 240 V N 0.454 120.456 119.914 0.146 0.000 2.495 240 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 240 V C 0.024 176.009 176.094 -0.181 0.000 1.031 240 V CA -0.760 61.545 62.300 0.007 0.000 0.871 240 V CB 2.103 33.887 31.823 -0.065 0.000 0.988 240 V HN 0.150 nan 8.190 nan 0.000 0.432 241 R N 3.184 123.397 120.500 -0.479 0.000 2.316 241 R HA 0.442 4.782 4.340 -0.000 0.000 0.314 241 R C -0.002 175.884 176.300 -0.689 0.000 1.069 241 R CA 0.016 55.550 56.100 -0.944 0.000 0.959 241 R CB 0.468 30.267 30.300 -0.836 0.000 0.987 241 R HN 0.781 nan 8.270 nan 0.000 0.446 242 L N 4.473 125.293 121.223 -0.672 0.000 2.641 242 L HA 0.289 4.628 4.340 -0.000 0.000 0.207 242 L C 0.315 176.755 176.870 -0.718 0.000 1.049 242 L CA 0.048 54.415 54.840 -0.788 0.000 0.866 242 L CB 0.424 41.926 42.059 -0.929 0.000 1.264 242 L HN 0.556 nan 8.230 nan 0.000 0.483 243 I N 0.952 121.233 120.570 -0.481 0.000 2.307 243 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 243 I C -0.967 175.015 176.117 -0.226 0.000 1.021 243 I CA -0.438 60.716 61.300 -0.244 0.000 1.224 243 I CB 1.255 39.182 38.000 -0.122 0.000 1.376 243 I HN -0.024 nan 8.210 nan 0.000 0.470 244 D N 6.534 126.833 120.400 -0.167 0.000 2.256 244 D HA 0.114 4.754 4.640 -0.000 0.000 0.250 244 D C 0.120 176.333 176.300 -0.146 0.000 1.093 244 D CA -0.394 53.501 54.000 -0.174 0.000 0.882 244 D CB 1.170 41.895 40.800 -0.126 0.000 1.185 244 D HN 0.309 nan 8.370 nan 0.000 0.437 245 K N 0.939 121.249 120.400 -0.151 0.000 2.530 245 K HA 0.143 4.463 4.320 -0.000 0.000 0.280 245 K C 0.980 177.490 176.600 -0.151 0.000 1.004 245 K CA 0.959 57.160 56.287 -0.144 0.000 1.071 245 K CB 0.042 32.471 32.500 -0.119 0.000 0.876 245 K HN 0.637 nan 8.250 nan 0.000 0.487 246 G N 2.122 110.801 108.800 -0.202 0.000 2.213 246 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 246 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 246 G C -0.080 174.642 174.900 -0.296 0.000 0.992 246 G CA 0.080 45.032 45.100 -0.248 0.000 0.632 246 G HN 0.639 nan 8.290 nan 0.000 0.511 247 S N 0.004 115.581 115.700 -0.204 0.000 2.572 247 S HA 0.440 4.910 4.470 -0.000 0.000 0.279 247 S C -0.115 174.375 174.600 -0.183 0.000 1.341 247 S CA 0.033 58.167 58.200 -0.110 0.000 1.043 247 S CB 0.565 63.742 63.200 -0.038 0.000 0.887 247 S HN 0.328 nan 8.310 nan 0.000 0.516 248 W N 1.395 122.688 121.300 -0.013 0.000 2.438 248 W HA 0.541 5.201 4.660 -0.000 0.000 0.324 248 W C -0.782 175.733 176.519 -0.006 0.000 1.119 248 W CA -0.621 56.718 57.345 -0.011 0.000 1.221 248 W CB 0.993 30.461 29.460 0.013 0.000 1.253 248 W HN 0.281 nan 8.180 nan 0.000 0.555 249 V N 3.534 123.630 119.914 0.304 0.000 2.604 249 V HA 0.336 4.456 4.120 -0.000 0.000 0.305 249 V C -0.286 176.037 176.094 0.382 0.000 1.043 249 V CA -1.002 61.420 62.300 0.204 0.000 0.888 249 V CB 1.586 33.345 31.823 -0.107 0.000 0.995 249 V HN 0.546 nan 8.190 nan 0.000 0.429 250 D N 2.635 123.255 120.400 0.367 0.000 2.362 250 D HA 0.728 5.368 4.640 -0.000 0.000 0.247 250 D C -0.172 176.336 176.300 0.346 0.000 1.050 250 D CA -0.315 53.887 54.000 0.336 0.000 0.839 250 D CB 2.922 43.822 40.800 0.167 0.000 1.283 250 D HN 0.732 nan 8.370 nan 0.000 0.477 251 G N 0.888 109.797 108.800 0.183 0.000 2.870 251 G HA2 0.558 4.518 3.960 -0.000 0.000 0.299 251 G HA3 0.558 4.518 3.960 -0.000 0.000 0.299 251 G C -1.679 173.086 174.900 -0.224 0.000 1.324 251 G CA -0.865 44.174 45.100 -0.101 0.000 0.808 251 G HN 0.695 nan 8.290 nan 0.000 0.535 252 Q N -1.131 118.484 119.800 -0.308 0.000 2.379 252 Q HA 0.680 5.020 4.340 -0.000 0.000 0.278 252 Q C -1.644 174.217 176.000 -0.231 0.000 1.068 252 Q CA -0.945 54.739 55.803 -0.198 0.000 0.816 252 Q CB 2.599 31.284 28.738 -0.088 0.000 1.387 252 Q HN 0.482 nan 8.270 nan 0.000 0.413 253 I N 2.102 122.581 120.570 -0.152 0.000 2.420 253 I HA 0.264 4.434 4.170 -0.000 0.000 0.282 253 I C 0.342 176.443 176.117 -0.027 0.000 1.019 253 I CA -0.692 60.549 61.300 -0.097 0.000 1.130 253 I CB 1.838 39.775 38.000 -0.104 0.000 1.262 253 I HN 0.952 nan 8.210 nan 0.000 0.454 254 T N 0.277 114.842 114.554 0.018 0.000 3.044 254 T HA 0.382 4.732 4.350 -0.000 0.000 0.260 254 T C 0.596 175.307 174.700 0.017 0.000 1.019 254 T CA -0.174 61.934 62.100 0.015 0.000 0.921 254 T CB 0.617 69.496 68.868 0.018 0.000 1.053 254 T HN 0.624 nan 8.240 nan 0.000 0.533 255 G N -0.553 108.266 108.800 0.031 0.000 2.949 255 G HA2 0.702 4.662 3.960 -0.000 0.000 0.285 255 G HA3 0.702 4.662 3.960 -0.000 0.000 0.285 255 G C -0.382 174.533 174.900 0.026 0.000 1.395 255 G CA -0.436 44.675 45.100 0.019 0.000 0.901 255 G HN 0.415 nan 8.290 nan 0.000 0.519 256 G N -1.350 107.462 108.800 0.020 0.000 2.795 256 G HA2 0.662 4.621 3.960 -0.000 0.000 0.267 256 G HA3 0.662 4.621 3.960 -0.000 0.000 0.267 256 G C -0.210 174.709 174.900 0.030 0.000 1.362 256 G CA -0.606 44.510 45.100 0.026 0.000 1.048 256 G HN 1.105 nan 8.290 nan 0.000 0.547 257 I N -2.774 117.816 120.570 0.033 0.000 2.822 257 I HA 0.792 4.962 4.170 -0.000 0.000 0.312 257 I C -0.478 175.653 176.117 0.023 0.000 1.011 257 I CA -1.083 60.236 61.300 0.032 0.000 1.105 257 I CB 2.096 40.118 38.000 0.038 0.000 1.291 257 I HN 0.192 nan 8.210 nan 0.000 0.474 258 K N 1.407 121.818 120.400 0.019 0.000 2.185 258 K HA 0.339 4.659 4.320 -0.000 0.000 0.240 258 K C -0.993 175.617 176.600 0.017 0.000 0.983 258 K CA -0.730 55.564 56.287 0.012 0.000 0.873 258 K CB 0.910 33.416 32.500 0.009 0.000 1.118 258 K HN 0.539 nan 8.250 nan 0.000 0.441 259 D N 0.447 120.855 120.400 0.014 0.000 2.488 259 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 259 D C 0.960 177.278 176.300 0.030 0.000 1.138 259 D CA 1.538 55.553 54.000 0.025 0.000 0.873 259 D CB 0.909 41.732 40.800 0.038 0.000 1.183 259 D HN 0.752 nan 8.370 nan 0.000 0.458 260 G N 2.037 110.856 108.800 0.032 0.000 2.157 260 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.239 260 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.239 260 G C 0.083 174.998 174.900 0.026 0.000 0.982 260 G CA -0.163 44.955 45.100 0.030 0.000 0.650 260 G HN 0.526 nan 8.290 nan 0.000 0.527 261 Q N -1.017 118.799 119.800 0.027 0.000 2.365 261 Q HA 0.725 5.065 4.340 -0.000 0.000 0.269 261 Q C 0.199 176.216 176.000 0.030 0.000 1.061 261 Q CA -0.215 55.605 55.803 0.028 0.000 0.816 261 Q CB 2.203 30.959 28.738 0.029 0.000 1.325 261 Q HN 0.734 nan 8.270 nan 0.000 0.446 262 A N 2.396 125.234 122.820 0.030 0.000 2.605 262 A HA 0.318 4.638 4.320 -0.000 0.000 0.292 262 A C -0.232 177.370 177.584 0.030 0.000 1.055 262 A CA -0.248 51.808 52.037 0.031 0.000 0.969 262 A CB 0.242 19.260 19.000 0.029 0.000 1.236 262 A HN 0.731 nan 8.150 nan 0.000 0.534 263 R N -2.209 118.311 120.500 0.033 0.000 2.692 263 R HA 0.787 5.127 4.340 -0.000 0.000 0.269 263 R C -1.988 174.337 176.300 0.042 0.000 1.030 263 R CA -0.652 55.467 56.100 0.032 0.000 0.882 263 R CB 1.598 31.918 30.300 0.033 0.000 1.250 263 R HN 0.180 nan 8.270 nan 0.000 0.465 264 V N 2.383 122.319 119.914 0.037 0.000 2.789 264 V HA 0.519 4.639 4.120 -0.000 0.000 0.311 264 V C -0.975 175.154 176.094 0.058 0.000 1.073 264 V CA -1.011 61.322 62.300 0.055 0.000 0.921 264 V CB 1.819 33.662 31.823 0.034 0.000 1.009 264 V HN 0.700 nan 8.190 nan 0.000 0.426 265 F N 6.182 126.113 119.950 -0.031 0.000 2.572 265 F HA 0.488 5.015 4.527 -0.000 0.000 0.370 265 F C -0.210 175.538 175.800 -0.086 0.000 1.103 265 F CA 0.592 58.566 58.000 -0.043 0.000 1.286 265 F CB 0.727 39.703 39.000 -0.040 0.000 1.105 265 F HN 0.284 nan 8.300 nan 0.000 0.583 266 V N 7.654 127.017 119.914 -0.918 0.000 2.623 266 V HA 0.269 4.389 4.120 -0.000 0.000 0.304 266 V C -1.132 174.354 176.094 -1.012 0.000 1.054 266 V CA -0.933 60.899 62.300 -0.779 0.000 0.882 266 V CB 1.535 32.982 31.823 -0.627 0.000 1.002 266 V HN 0.681 nan 8.190 nan 0.000 0.424 267 L N 5.239 126.048 121.223 -0.691 0.000 2.264 267 L HA 0.586 4.925 4.340 -0.000 0.000 0.287 267 L C -0.957 175.706 176.870 -0.345 0.000 1.039 267 L CA -0.351 54.258 54.840 -0.383 0.000 0.829 267 L CB 0.513 42.552 42.059 -0.033 0.000 1.211 267 L HN 0.657 nan 8.230 nan 0.000 0.427 268 W N 5.126 126.389 121.300 -0.062 0.000 2.335 268 W HA 0.301 4.961 4.660 -0.000 0.000 0.306 268 W C 1.173 177.702 176.519 0.018 0.000 1.216 268 W CA -0.245 57.093 57.345 -0.011 0.000 1.237 268 W CB 1.152 30.610 29.460 -0.004 0.000 1.243 268 W HN 0.677 nan 8.180 nan 0.000 0.493 269 E N 2.258 122.624 120.200 0.276 0.000 2.057 269 E HA 0.071 4.421 4.350 -0.000 0.000 0.191 269 E C 0.406 177.098 176.600 0.153 0.000 0.959 269 E CA 0.344 56.844 56.400 0.166 0.000 0.828 269 E CB 0.339 30.103 29.700 0.107 0.000 0.800 269 E HN 0.352 nan 8.360 nan 0.000 0.460 270 R N 0.611 121.210 120.500 0.164 0.000 2.628 270 R HA 0.421 4.760 4.340 -0.000 0.000 0.288 270 R C -1.255 175.125 176.300 0.134 0.000 0.980 270 R CA -0.499 55.672 56.100 0.120 0.000 0.891 270 R CB 1.224 31.577 30.300 0.088 0.000 1.188 270 R HN 0.062 nan 8.270 nan 0.000 0.450 271 I N 3.618 124.252 120.570 0.108 0.000 2.385 271 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 271 I C 0.068 176.256 176.117 0.119 0.000 0.988 271 I CA -0.616 60.751 61.300 0.111 0.000 1.265 271 I CB 1.565 39.630 38.000 0.109 0.000 1.388 271 I HN 0.455 nan 8.210 nan 0.000 0.480 272 R N 5.392 125.978 120.500 0.142 0.000 2.502 272 R HA 0.263 4.603 4.340 -0.000 0.000 0.300 272 R C -0.972 175.417 176.300 0.149 0.000 0.984 272 R CA -0.664 55.519 56.100 0.138 0.000 0.882 272 R CB 1.222 31.606 30.300 0.140 0.000 1.180 272 R HN 0.623 nan 8.270 nan 0.000 0.444 273 N N 3.247 122.022 118.700 0.125 0.000 2.408 273 N HA -0.023 4.717 4.740 -0.000 0.000 0.257 273 N C -0.155 175.421 175.510 0.110 0.000 1.064 273 N CA -0.130 52.985 53.050 0.108 0.000 0.952 273 N CB 1.473 40.031 38.487 0.117 0.000 1.093 273 N HN 0.690 nan 8.380 nan 0.000 0.490 274 D N 2.601 123.074 120.400 0.122 0.000 2.349 274 D HA -0.074 4.565 4.640 -0.000 0.000 0.215 274 D C 0.888 177.239 176.300 0.085 0.000 1.016 274 D CA 0.886 54.961 54.000 0.126 0.000 0.870 274 D CB 0.120 41.040 40.800 0.200 0.000 0.917 274 D HN 0.562 nan 8.370 nan 0.000 0.524 275 Q N -0.647 119.193 119.800 0.066 0.000 2.212 275 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 275 Q C 0.852 176.885 176.000 0.055 0.000 0.950 275 Q CA 1.172 57.005 55.803 0.050 0.000 0.863 275 Q CB 0.318 29.075 28.738 0.032 0.000 0.944 275 Q HN 0.214 nan 8.270 nan 0.000 0.465 276 D N -2.143 118.298 120.400 0.069 0.000 2.457 276 D HA 0.106 4.746 4.640 -0.000 0.000 0.254 276 D C 0.885 177.222 176.300 0.062 0.000 1.097 276 D CA 0.982 55.029 54.000 0.079 0.000 0.870 276 D CB 0.901 41.774 40.800 0.123 0.000 1.253 276 D HN 0.256 nan 8.370 nan 0.000 0.500 277 G N 0.392 109.229 108.800 0.062 0.000 2.179 277 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 277 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 277 G C 0.475 175.396 174.900 0.036 0.000 0.977 277 G CA 0.666 45.793 45.100 0.045 0.000 0.641 277 G HN 0.333 nan 8.290 nan 0.000 0.533 278 T N 2.018 116.604 114.554 0.054 0.000 2.853 278 T HA 0.477 4.827 4.350 -0.000 0.000 0.298 278 T C 0.785 175.525 174.700 0.068 0.000 0.978 278 T CA 0.877 63.003 62.100 0.043 0.000 1.152 278 T CB 0.705 69.644 68.868 0.118 0.000 0.914 278 T HN 0.874 nan 8.240 nan 0.000 0.539 279 I N 0.462 121.040 120.570 0.013 0.000 2.646 279 I HA 0.899 5.069 4.170 -0.000 0.000 0.299 279 I C -0.736 175.349 176.117 -0.054 0.000 1.036 279 I CA -1.363 59.944 61.300 0.012 0.000 1.074 279 I CB 2.059 40.062 38.000 0.005 0.000 1.258 279 I HN 0.355 nan 8.210 nan 0.000 0.430 280 V N 3.961 123.852 119.914 -0.038 0.000 2.817 280 V HA 0.405 4.525 4.120 -0.000 0.000 0.303 280 V C -1.244 174.834 176.094 -0.027 0.000 1.151 280 V CA -0.457 61.778 62.300 -0.109 0.000 0.929 280 V CB 2.224 33.884 31.823 -0.272 0.000 1.030 280 V HN 0.817 nan 8.190 nan 0.000 0.427 281 N N 5.920 124.603 118.700 -0.028 0.000 2.402 281 N HA 0.275 5.014 4.740 -0.000 0.000 0.259 281 N C 1.086 176.612 175.510 0.026 0.000 1.167 281 N CA 0.097 53.156 53.050 0.015 0.000 0.949 281 N CB 1.081 39.574 38.487 0.010 0.000 1.212 281 N HN 0.841 nan 8.380 nan 0.000 0.493 282 I N -1.815 118.794 120.570 0.064 0.000 3.059 282 I HA 0.050 4.220 4.170 -0.000 0.000 0.270 282 I C -0.503 175.676 176.117 0.104 0.000 1.238 282 I CA 0.040 61.389 61.300 0.081 0.000 1.478 282 I CB -0.094 37.967 38.000 0.101 0.000 1.097 282 I HN 0.035 nan 8.210 nan 0.000 0.455 283 D N 3.099 123.566 120.400 0.111 0.000 2.916 283 D HA -0.160 4.480 4.640 -0.000 0.000 0.211 283 D C -0.207 176.180 176.300 0.145 0.000 1.260 283 D CA 0.888 54.959 54.000 0.119 0.000 0.711 283 D CB -0.706 40.148 40.800 0.091 0.000 0.915 283 D HN 0.474 nan 8.370 nan 0.000 0.391 284 S N -0.616 115.192 115.700 0.180 0.000 2.599 284 S HA 0.796 5.265 4.470 -0.000 0.000 0.294 284 S C -0.076 174.642 174.600 0.198 0.000 1.094 284 S CA -0.536 57.786 58.200 0.204 0.000 0.931 284 S CB 2.275 65.604 63.200 0.214 0.000 1.093 284 S HN 0.420 nan 8.310 nan 0.000 0.488 285 A N 1.086 124.007 122.820 0.168 0.000 2.309 285 A HA 0.727 5.046 4.320 -0.000 0.000 0.298 285 A C 0.624 178.305 177.584 0.160 0.000 1.165 285 A CA -0.333 51.704 52.037 0.001 0.000 0.821 285 A CB -0.016 18.976 19.000 -0.013 0.000 1.102 285 A HN 0.890 nan 8.150 nan 0.000 0.500 286 G N 0.596 109.476 108.800 0.133 0.000 2.569 286 G HA2 0.522 4.481 3.960 -0.000 0.000 0.249 286 G HA3 0.522 4.481 3.960 -0.000 0.000 0.249 286 G C 0.154 175.143 174.900 0.150 0.000 1.216 286 G CA 0.570 45.882 45.100 0.353 0.000 0.845 286 G HN 1.441 nan 8.290 nan 0.000 0.568 287 T N -1.724 112.929 114.554 0.165 0.000 2.816 287 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 287 T C -0.010 174.745 174.700 0.092 0.000 1.230 287 T CA -1.044 61.120 62.100 0.107 0.000 1.007 287 T CB 1.215 70.158 68.868 0.125 0.000 1.289 287 T HN 0.417 nan 8.240 nan 0.000 0.508 288 N N 0.769 119.508 118.700 0.066 0.000 2.124 288 N HA -0.036 4.704 4.740 -0.000 0.000 0.227 288 N C 1.470 177.007 175.510 0.045 0.000 1.268 288 N CA 0.604 53.684 53.050 0.050 0.000 0.864 288 N CB 0.006 38.522 38.487 0.047 0.000 1.070 288 N HN 0.672 nan 8.380 nan 0.000 0.452 289 S N 0.141 115.858 115.700 0.028 0.000 2.442 289 S HA -0.036 4.434 4.470 -0.000 0.000 0.236 289 S C 1.471 176.086 174.600 0.026 0.000 1.007 289 S CA 0.714 58.925 58.200 0.018 0.000 0.965 289 S CB -0.006 63.199 63.200 0.008 0.000 0.773 289 S HN 0.415 nan 8.310 nan 0.000 0.504 290 L N -0.090 121.155 121.223 0.036 0.000 2.808 290 L HA 0.316 4.656 4.340 -0.000 0.000 0.246 290 L C 1.514 178.423 176.870 0.064 0.000 1.153 290 L CA 0.250 55.114 54.840 0.041 0.000 0.956 290 L CB 0.299 42.377 42.059 0.032 0.000 1.270 290 L HN 0.448 nan 8.230 nan 0.000 0.528 291 G N 0.010 108.860 108.800 0.083 0.000 2.195 291 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.246 291 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.246 291 G C 0.423 175.387 174.900 0.106 0.000 0.984 291 G CA 0.350 45.532 45.100 0.137 0.000 0.633 291 G HN 0.448 nan 8.290 nan 0.000 0.525 292 S N 0.254 115.993 115.700 0.065 0.000 2.603 292 S HA 0.748 5.218 4.470 -0.000 0.000 0.268 292 S C 0.697 175.319 174.600 0.037 0.000 1.317 292 S CA 0.529 58.752 58.200 0.038 0.000 1.012 292 S CB 1.801 65.020 63.200 0.032 0.000 0.926 292 S HN 1.925 nan 8.310 nan 0.000 0.539 293 A N 1.462 124.294 122.820 0.021 0.000 2.488 293 A HA 0.618 4.938 4.320 -0.000 0.000 0.249 293 A C 1.115 178.727 177.584 0.046 0.000 1.083 293 A CA 0.213 52.269 52.037 0.031 0.000 0.768 293 A CB -1.271 17.751 19.000 0.037 0.000 1.017 293 A HN 2.481 nan 8.150 nan 0.000 0.496 294 G N 0.796 109.614 108.800 0.031 0.000 2.705 294 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 294 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 294 G C -0.506 174.408 174.900 0.023 0.000 1.285 294 G CA -0.372 44.737 45.100 0.016 0.000 0.800 294 G HN 1.043 nan 8.290 nan 0.000 0.611 295 I N 2.736 123.313 120.570 0.011 0.000 2.371 295 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 295 I C -1.768 174.360 176.117 0.018 0.000 1.028 295 I CA -1.917 59.401 61.300 0.029 0.000 1.345 295 I CB 1.673 39.692 38.000 0.032 0.000 1.407 295 I HN 0.199 nan 8.210 nan 0.000 0.501 296 P HA 0.194 nan 4.420 nan 0.000 0.271 296 P C -0.069 177.232 177.300 0.001 0.000 1.218 296 P CA -0.032 63.077 63.100 0.015 0.000 0.780 296 P CB 0.973 32.684 31.700 0.018 0.000 0.901 297 G N 1.079 109.884 108.800 0.008 0.000 2.870 297 G HA2 0.410 4.369 3.960 -0.000 0.000 0.299 297 G HA3 0.410 4.369 3.960 -0.000 0.000 0.299 297 G C -1.636 173.288 174.900 0.040 0.000 1.324 297 G CA -0.569 44.531 45.100 -0.000 0.000 0.808 297 G HN 0.401 nan 8.290 nan 0.000 0.535 298 Q N -0.234 119.617 119.800 0.085 0.000 2.271 298 Q HA 0.539 4.879 4.340 -0.000 0.000 0.258 298 Q C -0.756 175.305 176.000 0.101 0.000 0.936 298 Q CA -0.606 55.266 55.803 0.115 0.000 0.909 298 Q CB 2.728 31.590 28.738 0.207 0.000 1.253 298 Q HN 0.239 nan 8.270 nan 0.000 0.440 299 V N 2.478 122.424 119.914 0.053 0.000 2.465 299 V HA 0.103 4.223 4.120 -0.000 0.000 0.279 299 V C -0.211 175.869 176.094 -0.023 0.000 1.045 299 V CA -0.347 61.967 62.300 0.024 0.000 0.938 299 V CB 1.424 33.257 31.823 0.016 0.000 0.986 299 V HN 0.688 nan 8.190 nan 0.000 0.467 300 D N 3.959 124.309 120.400 -0.084 0.000 2.427 300 D HA 0.457 5.097 4.640 -0.000 0.000 0.226 300 D C 0.659 176.747 176.300 -0.352 0.000 1.076 300 D CA -0.316 53.533 54.000 -0.251 0.000 0.849 300 D CB 1.924 42.507 40.800 -0.362 0.000 1.052 300 D HN 0.540 nan 8.370 nan 0.000 0.515 301 A N 3.797 126.492 122.820 -0.209 0.000 2.206 301 A HA 0.057 4.377 4.320 -0.000 0.000 0.211 301 A C 0.542 178.086 177.584 -0.067 0.000 1.158 301 A CA 0.704 52.681 52.037 -0.099 0.000 0.761 301 A CB -0.839 18.155 19.000 -0.010 0.000 0.801 301 A HN 0.907 nan 8.150 nan 0.000 0.473 305 E N 1.586 121.732 120.200 -0.089 0.000 2.153 305 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 305 E C 1.768 178.252 176.600 -0.194 0.000 0.988 305 E CA 1.772 58.025 56.400 -0.247 0.000 0.811 305 E CB -0.342 29.310 29.700 -0.080 0.000 0.746 305 E HN 0.195 nan 8.360 nan 0.000 0.466 306 R N -0.377 120.083 120.500 -0.066 0.000 2.280 306 R HA 0.010 4.350 4.340 -0.000 0.000 0.207 306 R C 0.972 177.310 176.300 0.064 0.000 1.043 306 R CA 0.481 56.563 56.100 -0.029 0.000 1.006 306 R CB 0.143 30.376 30.300 -0.111 0.000 0.885 306 R HN 0.087 nan 8.270 nan 0.000 0.467 307 L N -0.300 120.906 121.223 -0.028 0.000 2.609 307 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 307 L C 2.105 178.834 176.870 -0.234 0.000 1.064 307 L CA 0.892 55.712 54.840 -0.035 0.000 0.873 307 L CB -0.198 41.907 42.059 0.076 0.000 1.139 307 L HN 0.049 nan 8.230 nan 0.000 0.490 308 R N -0.538 119.614 120.500 -0.579 0.000 2.152 308 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 308 R C 1.868 177.930 176.300 -0.396 0.000 1.117 308 R CA 1.510 57.089 56.100 -0.869 0.000 0.981 308 R CB -0.939 28.384 30.300 -1.628 0.000 0.870 308 R HN 0.229 nan 8.270 nan 0.000 0.451 309 G N 1.151 109.791 108.800 -0.267 0.000 2.464 309 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.214 309 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.214 309 G C 1.729 176.555 174.900 -0.124 0.000 1.218 309 G CA 1.026 46.038 45.100 -0.146 0.000 0.794 309 G HN 0.461 nan 8.290 nan 0.000 0.542 310 A N 0.631 123.389 122.820 -0.103 0.000 1.903 310 A HA -0.015 4.304 4.320 -0.000 0.000 0.219 310 A C 1.658 179.169 177.584 -0.122 0.000 1.191 310 A CA 0.954 52.937 52.037 -0.090 0.000 0.638 310 A CB -0.551 18.413 19.000 -0.060 0.000 0.823 310 A HN 0.406 nan 8.150 nan 0.000 0.451 314 S N 2.581 118.105 115.700 -0.294 0.000 2.387 314 S HA -0.156 4.314 4.470 -0.000 0.000 0.230 314 S C 1.935 176.403 174.600 -0.220 0.000 1.035 314 S CA 1.298 59.390 58.200 -0.180 0.000 1.014 314 S CB -0.650 62.482 63.200 -0.114 0.000 0.836 314 S HN 0.411 nan 8.310 nan 0.000 0.466 315 L N -0.180 120.827 121.223 -0.360 0.000 2.129 315 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 315 L C 2.479 179.264 176.870 -0.143 0.000 1.087 315 L CA 1.764 56.447 54.840 -0.261 0.000 0.757 315 L CB -0.826 41.081 42.059 -0.254 0.000 0.896 315 L HN 0.346 nan 8.230 nan 0.000 0.434 316 F N 0.205 120.166 119.950 0.019 0.000 2.022 316 F HA -0.205 4.322 4.527 -0.000 0.000 0.293 316 F C 3.005 178.812 175.800 0.011 0.000 1.142 316 F CA 1.044 59.052 58.000 0.014 0.000 1.177 316 F CB -1.785 37.222 39.000 0.012 0.000 0.982 316 F HN 0.134 nan 8.300 nan 0.000 0.473 317 S N 0.356 116.144 115.700 0.146 0.000 2.399 317 S HA -0.324 4.146 4.470 -0.000 0.000 0.235 317 S C 1.681 176.312 174.600 0.051 0.000 1.063 317 S CA 2.130 60.378 58.200 0.080 0.000 1.070 317 S CB -1.015 62.206 63.200 0.035 0.000 0.904 317 S HN 0.396 nan 8.310 nan 0.000 0.456 318 D N 1.731 122.148 120.400 0.028 0.000 2.077 318 D HA -0.037 4.603 4.640 -0.000 0.000 0.196 318 D C 2.468 178.794 176.300 0.043 0.000 0.986 318 D CA 2.276 56.289 54.000 0.023 0.000 0.829 318 D CB -1.066 39.735 40.800 0.002 0.000 0.983 318 D HN 0.786 nan 8.370 nan 0.000 0.453 319 T N -1.050 113.545 114.554 0.068 0.000 3.098 319 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 319 T C 2.021 176.768 174.700 0.078 0.000 1.145 319 T CA 0.396 62.543 62.100 0.079 0.000 1.092 319 T CB -0.352 68.583 68.868 0.112 0.000 0.908 319 T HN 0.086 nan 8.240 nan 0.000 0.526 320 L N 1.734 123.007 121.223 0.084 0.000 2.013 320 L HA 0.013 4.353 4.340 -0.000 0.000 0.204 320 L C 3.056 179.952 176.870 0.043 0.000 1.081 320 L CA 1.663 56.542 54.840 0.064 0.000 0.751 320 L CB -1.759 40.342 42.059 0.070 0.000 0.901 320 L HN 0.384 nan 8.230 nan 0.000 0.440 321 T N -1.338 113.239 114.554 0.039 0.000 3.202 321 T HA 0.126 4.476 4.350 -0.000 0.000 0.267 321 T C 0.704 175.419 174.700 0.024 0.000 1.183 321 T CA 0.413 62.529 62.100 0.027 0.000 1.055 321 T CB -0.673 68.208 68.868 0.021 0.000 0.898 321 T HN 0.316 nan 8.240 nan 0.000 0.555 343 Q N -0.098 119.699 119.800 -0.004 0.000 2.291 343 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 343 Q C 2.100 178.099 176.000 -0.003 0.000 0.970 343 Q CA 1.647 57.448 55.803 -0.003 0.000 0.876 343 Q CB -0.262 28.476 28.738 -0.000 0.000 0.935 343 Q HN 0.659 nan 8.270 nan 0.000 0.455 344 L N 1.539 122.760 121.223 -0.004 0.000 1.976 344 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 344 L C 2.551 179.413 176.870 -0.013 0.000 1.071 344 L CA 2.677 57.513 54.840 -0.007 0.000 0.746 344 L CB -1.267 40.787 42.059 -0.008 0.000 0.890 344 L HN 0.196 nan 8.230 nan 0.000 0.432 345 A N -1.096 121.713 122.820 -0.018 0.000 1.927 345 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 345 A C 2.362 179.933 177.584 -0.023 0.000 1.185 345 A CA 2.492 54.513 52.037 -0.026 0.000 0.639 345 A CB -1.169 17.814 19.000 -0.029 0.000 0.820 345 A HN 0.623 nan 8.150 nan 0.000 0.451 346 S N -0.850 114.841 115.700 -0.014 0.000 2.406 346 S HA -0.083 4.386 4.470 -0.000 0.000 0.228 346 S C 1.902 176.501 174.600 -0.001 0.000 1.020 346 S CA 1.313 59.508 58.200 -0.009 0.000 0.965 346 S CB -0.167 63.030 63.200 -0.006 0.000 0.798 346 S HN 0.741 nan 8.310 nan 0.000 0.488 347 E N 2.436 122.635 120.200 -0.001 0.000 2.107 347 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 347 E C 1.940 178.545 176.600 0.009 0.000 0.982 347 E CA 1.191 57.594 56.400 0.004 0.000 0.809 347 E CB -0.573 29.128 29.700 0.002 0.000 0.756 347 E HN 0.333 nan 8.360 nan 0.000 0.459 348 A N 0.870 123.691 122.820 0.001 0.000 1.859 348 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 348 A C 2.235 179.845 177.584 0.042 0.000 1.198 348 A CA 1.844 53.885 52.037 0.006 0.000 0.629 348 A CB -1.154 17.835 19.000 -0.020 0.000 0.830 348 A HN 0.391 nan 8.150 nan 0.000 0.446 349 L N -0.455 120.779 121.223 0.019 0.000 2.043 349 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 349 L C 2.541 179.480 176.870 0.114 0.000 1.075 349 L CA 2.310 57.177 54.840 0.045 0.000 0.752 349 L CB -0.648 41.406 42.059 -0.008 0.000 0.891 349 L HN 0.469 nan 8.230 nan 0.000 0.432 350 R N -1.493 119.045 120.500 0.063 0.000 2.080 350 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 350 R C 2.574 178.908 176.300 0.057 0.000 1.137 350 R CA 1.802 57.933 56.100 0.052 0.000 0.943 350 R CB -0.496 29.820 30.300 0.026 0.000 0.846 350 R HN 0.422 nan 8.270 nan 0.000 0.431 351 S N -0.717 115.015 115.700 0.054 0.000 2.383 351 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 351 S C 0.733 175.363 174.600 0.050 0.000 1.026 351 S CA 0.547 58.767 58.200 0.034 0.000 0.981 351 S CB -0.317 62.894 63.200 0.017 0.000 0.818 351 S HN 0.368 nan 8.310 nan 0.000 0.472 355 I N 3.106 123.605 120.570 -0.117 0.000 2.354 355 I HA 0.774 4.944 4.170 -0.000 0.000 0.292 355 I C -2.990 173.059 176.117 -0.115 0.000 0.989 355 I CA -2.173 59.056 61.300 -0.119 0.000 1.188 355 I CB 2.019 39.939 38.000 -0.134 0.000 1.342 355 I HN -0.102 nan 8.210 nan 0.000 0.457 356 P HA 0.440 nan 4.420 nan 0.000 0.279 356 P C -2.761 174.572 177.300 0.055 0.000 1.252 356 P CA -1.748 61.336 63.100 -0.027 0.000 0.811 356 P CB 0.284 31.979 31.700 -0.009 0.000 1.035 357 P HA 0.111 nan 4.420 nan 0.000 0.273 357 P C -0.369 177.018 177.300 0.145 0.000 1.250 357 P CA 0.281 63.453 63.100 0.120 0.000 0.793 357 P CB 0.224 31.943 31.700 0.031 0.000 1.011 358 T N -1.822 112.831 114.554 0.165 0.000 2.916 358 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 358 T C -0.764 173.998 174.700 0.103 0.000 1.055 358 T CA -0.871 61.323 62.100 0.156 0.000 1.009 358 T CB 1.236 70.256 68.868 0.254 0.000 1.118 358 T HN 0.269 nan 8.240 nan 0.000 0.497 359 L N 2.099 123.383 121.223 0.101 0.000 2.329 359 L HA 0.755 5.095 4.340 -0.000 0.000 0.279 359 L C -1.332 175.628 176.870 0.149 0.000 1.014 359 L CA -0.936 53.963 54.840 0.099 0.000 0.814 359 L CB 1.611 43.706 42.059 0.061 0.000 1.257 359 L HN 0.857 nan 8.230 nan 0.000 0.424 360 Y N 3.423 123.737 120.300 0.024 0.000 2.485 360 Y HA 0.693 5.242 4.550 -0.000 0.000 0.345 360 Y C -1.511 174.405 175.900 0.028 0.000 0.998 360 Y CA -0.688 57.428 58.100 0.027 0.000 1.059 360 Y CB 1.782 40.257 38.460 0.026 0.000 1.234 360 Y HN 0.690 nan 8.280 nan 0.000 0.461 361 D N 3.841 123.751 120.400 -0.817 0.000 2.964 361 D HA 0.168 4.808 4.640 -0.000 0.000 0.234 361 D C -1.379 174.360 176.300 -0.935 0.000 1.223 361 D CA -0.493 53.039 54.000 -0.779 0.000 0.889 361 D CB 1.649 42.277 40.800 -0.286 0.000 1.609 361 D HN 0.716 nan 8.370 nan 0.000 0.523 362 Q N 2.253 121.602 119.800 -0.753 0.000 2.428 362 Q HA 0.065 4.404 4.340 -0.000 0.000 0.276 362 Q C 0.258 176.187 176.000 -0.117 0.000 1.059 362 Q CA -0.473 55.157 55.803 -0.289 0.000 0.923 362 Q CB 0.526 29.241 28.738 -0.038 0.000 1.283 362 Q HN 0.477 nan 8.270 nan 0.000 0.447 363 Q N 0.922 120.720 119.800 -0.003 0.000 2.414 363 Q HA 0.101 4.441 4.340 -0.000 0.000 0.288 363 Q C 0.582 176.601 176.000 0.032 0.000 1.086 363 Q CA 0.899 56.724 55.803 0.037 0.000 0.943 363 Q CB 0.119 28.900 28.738 0.072 0.000 1.282 363 Q HN 1.133 nan 8.270 nan 0.000 0.438 364 G N 1.585 110.411 108.800 0.044 0.000 2.160 364 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 364 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 364 G C -0.294 174.611 174.900 0.009 0.000 1.008 364 G CA 0.281 45.398 45.100 0.028 0.000 0.724 364 G HN 0.864 nan 8.290 nan 0.000 0.514 365 D N 0.466 120.870 120.400 0.007 0.000 2.341 365 D HA 0.595 5.235 4.640 -0.000 0.000 0.245 365 D C 0.636 176.934 176.300 -0.004 0.000 1.106 365 D CA 0.632 54.631 54.000 -0.003 0.000 0.905 365 D CB 0.985 41.778 40.800 -0.012 0.000 1.202 365 D HN 0.754 nan 8.370 nan 0.000 0.426 366 A N 2.670 125.485 122.820 -0.009 0.000 2.269 366 A HA 0.581 4.901 4.320 -0.000 0.000 0.302 366 A C -0.552 177.027 177.584 -0.008 0.000 1.266 366 A CA -0.408 51.618 52.037 -0.018 0.000 0.894 366 A CB 0.591 19.579 19.000 -0.019 0.000 1.147 366 A HN 0.367 nan 8.150 nan 0.000 0.537 367 V N 1.423 121.327 119.914 -0.016 0.000 3.232 367 V HA 0.766 4.886 4.120 -0.000 0.000 0.303 367 V C -0.089 175.991 176.094 -0.022 0.000 1.311 367 V CA -0.287 62.018 62.300 0.009 0.000 1.061 367 V CB 2.679 34.535 31.823 0.054 0.000 1.085 367 V HN 1.000 nan 8.190 nan 0.000 0.447 368 S N 0.638 116.342 115.700 0.008 0.000 2.697 368 S HA 0.810 5.280 4.470 -0.000 0.000 0.289 368 S C -1.581 173.016 174.600 -0.005 0.000 1.149 368 S CA -0.531 57.653 58.200 -0.026 0.000 0.850 368 S CB 1.643 64.845 63.200 0.003 0.000 1.151 368 S HN 0.488 nan 8.310 nan 0.000 0.491 369 I N 2.149 122.692 120.570 -0.044 0.000 2.466 369 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 369 I C -1.187 174.990 176.117 0.101 0.000 1.026 369 I CA -0.526 60.787 61.300 0.022 0.000 1.078 369 I CB 1.655 39.569 38.000 -0.143 0.000 1.249 369 I HN 0.560 nan 8.210 nan 0.000 0.429 370 F N 7.320 127.295 119.950 0.042 0.000 2.413 370 F HA 0.366 4.893 4.527 -0.000 0.000 0.359 370 F C 0.207 176.038 175.800 0.052 0.000 1.122 370 F CA -0.498 57.527 58.000 0.042 0.000 1.160 370 F CB 0.777 39.809 39.000 0.053 0.000 1.146 370 F HN 0.108 nan 8.300 nan 0.000 0.514 371 V N 8.209 128.018 119.914 -0.175 0.000 2.458 371 V HA 0.002 4.122 4.120 -0.000 0.000 0.287 371 V C 1.081 177.243 176.094 0.114 0.000 1.009 371 V CA 0.891 63.174 62.300 -0.027 0.000 1.091 371 V CB 0.157 31.929 31.823 -0.084 0.000 0.960 371 V HN 1.007 nan 8.190 nan 0.000 0.476 372 A N 6.360 129.324 122.820 0.240 0.000 2.072 372 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 372 A C 0.995 178.688 177.584 0.182 0.000 1.156 372 A CA 0.512 52.723 52.037 0.290 0.000 0.701 372 A CB 0.094 19.238 19.000 0.240 0.000 0.816 372 A HN 0.853 nan 8.150 nan 0.000 0.458 373 R N -0.589 119.985 120.500 0.123 0.000 2.740 373 R HA 0.459 4.799 4.340 -0.000 0.000 0.273 373 R C -1.999 174.341 176.300 0.067 0.000 0.998 373 R CA -0.964 55.189 56.100 0.088 0.000 0.900 373 R CB 0.672 31.016 30.300 0.074 0.000 1.223 373 R HN -0.087 nan 8.270 nan 0.000 0.466 374 D N 2.033 122.466 120.400 0.056 0.000 2.443 374 D HA 0.160 4.799 4.640 -0.000 0.000 0.239 374 D C -0.276 176.053 176.300 0.048 0.000 1.136 374 D CA 0.368 54.401 54.000 0.054 0.000 0.879 374 D CB 0.876 41.705 40.800 0.048 0.000 1.195 374 D HN 0.312 nan 8.370 nan 0.000 0.443 375 L N 2.276 123.545 121.223 0.078 0.000 2.319 375 L HA 0.258 4.598 4.340 -0.000 0.000 0.281 375 L C 0.019 176.945 176.870 0.093 0.000 1.005 375 L CA -0.879 53.989 54.840 0.046 0.000 0.828 375 L CB 1.656 43.802 42.059 0.146 0.000 1.227 375 L HN 0.157 nan 8.230 nan 0.000 0.415 376 D N 2.588 122.957 120.400 -0.052 0.000 2.329 376 D HA 0.247 4.887 4.640 -0.000 0.000 0.232 376 D C -0.014 176.231 176.300 -0.092 0.000 1.088 376 D CA -0.202 53.808 54.000 0.016 0.000 0.835 376 D CB 1.176 41.965 40.800 -0.019 0.000 1.078 376 D HN 0.299 nan 8.370 nan 0.000 0.495 377 F N 1.614 121.584 119.950 0.034 0.000 2.695 377 F HA 0.068 4.595 4.527 -0.000 0.000 0.303 377 F C 2.443 178.256 175.800 0.022 0.000 1.091 377 F CA -0.341 57.682 58.000 0.038 0.000 1.300 377 F CB 0.385 39.474 39.000 0.148 0.000 1.071 377 F HN 0.298 nan 8.300 nan 0.000 0.578 378 S N 0.372 116.162 115.700 0.150 0.000 2.409 378 S HA -0.253 4.217 4.470 -0.000 0.000 0.237 378 S C 2.262 176.889 174.600 0.044 0.000 1.060 378 S CA 1.712 59.965 58.200 0.089 0.000 1.052 378 S CB -0.630 62.601 63.200 0.051 0.000 0.871 378 S HN 0.557 nan 8.310 nan 0.000 0.465 379 G N -1.075 107.724 108.800 -0.001 0.000 3.189 379 G HA2 0.305 4.265 3.960 -0.000 0.000 0.225 379 G HA3 0.305 4.265 3.960 -0.000 0.000 0.225 379 G C 0.841 175.702 174.900 -0.065 0.000 1.159 379 G CA 0.168 45.250 45.100 -0.030 0.000 0.763 379 G HN 0.429 nan 8.290 nan 0.000 0.549 380 V N -1.138 118.723 119.914 -0.089 0.000 3.137 380 V HA 0.348 4.468 4.120 -0.000 0.000 0.236 380 V C -0.099 175.826 176.094 -0.282 0.000 1.260 380 V CA 0.270 62.425 62.300 -0.243 0.000 1.244 380 V CB 0.058 31.650 31.823 -0.386 0.000 1.016 380 V HN 0.138 nan 8.190 nan 0.000 0.477 381 Y N -0.121 120.239 120.300 0.099 0.000 2.487 381 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 381 Y C 0.316 176.241 175.900 0.042 0.000 1.076 381 Y CA -0.739 57.397 58.100 0.061 0.000 1.115 381 Y CB 1.827 40.316 38.460 0.047 0.000 1.235 381 Y HN -0.050 nan 8.280 nan 0.000 0.468 382 T N 1.332 116.020 114.554 0.224 0.000 2.778 382 T HA 0.713 5.063 4.350 -0.000 0.000 0.293 382 T C -1.950 172.796 174.700 0.077 0.000 1.144 382 T CA -0.504 61.669 62.100 0.121 0.000 1.010 382 T CB 0.871 69.789 68.868 0.082 0.000 1.325 382 T HN 0.285 nan 8.240 nan 0.000 0.515 383 L N 1.604 122.855 121.223 0.047 0.000 2.342 383 L HA 0.946 5.286 4.340 -0.000 0.000 0.271 383 L C -0.232 176.649 176.870 0.019 0.000 1.008 383 L CA -0.512 54.341 54.840 0.022 0.000 0.818 383 L CB 1.368 43.437 42.059 0.016 0.000 1.296 383 L HN 0.910 nan 8.230 nan 0.000 0.427 384 A N 1.100 123.926 122.820 0.009 0.000 2.574 384 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 384 A C -1.730 175.855 177.584 0.002 0.000 1.062 384 A CA -0.847 51.194 52.037 0.008 0.000 0.686 384 A CB 1.023 20.030 19.000 0.011 0.000 1.285 384 A HN 0.716 nan 8.150 nan 0.000 0.403 385 D N 1.509 121.910 120.400 0.002 0.000 2.308 385 D HA 0.476 5.116 4.640 -0.000 0.000 0.251 385 D C 0.059 176.359 176.300 -0.000 0.000 1.127 385 D CA -0.169 53.830 54.000 -0.001 0.000 0.876 385 D CB 0.549 41.349 40.800 -0.001 0.000 1.176 385 D HN 0.614 nan 8.370 nan 0.000 0.446 386 N N 0.000 118.699 118.700 -0.002 0.000 1.763 386 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 386 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 386 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667