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 2f7t_1_A DATA FIRST_RESID 119 DATA SEQUENCE WVPHELNERQ MERRKNTCEI LLSRYKRKSF LHRIVTGDEK WIFFVNPXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX KKTMLCVWWD QSGVIYYELL KPGETVNAAR DATA SEQUENCE YQQQLINLNR ALQRKRPEYQ KRQHRVIFLH DNAPSHTARA VRDTLETLNW DATA SEQUENCE EVLPHAAYSP DLAPSDYHLF ASMGHALAEQ RFDSYESVKK WLDEWFAAKD DATA SEQUENCE DEFYWRGIHK LPERWEKCVA SDGKYFE 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 119 W HA 0.000 nan 4.660 nan 0.000 0.303 119 W C 0.000 176.523 176.519 0.006 0.000 1.175 119 W CA 0.000 57.350 57.345 0.008 0.000 1.226 119 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 120 V N 2.387 122.529 119.914 0.380 0.000 3.209 120 V HA 0.212 4.338 4.120 0.010 0.000 0.305 120 V C -1.963 174.201 176.094 0.116 0.000 1.127 120 V CA -0.960 61.468 62.300 0.213 0.000 1.235 120 V CB -1.003 30.903 31.823 0.138 0.000 0.987 120 V HN 0.149 nan 8.190 nan 0.000 0.499 121 P HA 0.236 nan 4.420 nan 0.000 0.282 121 P C -0.303 177.055 177.300 0.098 0.000 1.274 121 P CA -0.047 63.072 63.100 0.032 0.000 0.770 121 P CB -0.022 31.660 31.700 -0.029 0.000 0.867 122 H N 1.848 120.945 119.070 0.046 0.000 3.193 122 H HA -0.110 4.452 4.556 0.010 0.000 0.306 122 H C 0.388 175.769 175.328 0.088 0.000 0.960 122 H CA 0.702 56.767 56.048 0.028 0.000 1.375 122 H CB 0.527 30.259 29.762 -0.050 0.000 1.321 122 H HN 0.391 nan 8.280 nan 0.000 0.578 123 E N 6.467 126.436 120.200 -0.385 0.000 2.130 123 E HA 0.122 4.478 4.350 0.010 0.000 0.284 123 E C -0.628 175.867 176.600 -0.175 0.000 1.018 123 E CA -0.624 55.672 56.400 -0.174 0.000 0.817 123 E CB 0.492 30.098 29.700 -0.157 0.000 1.078 123 E HN 0.578 nan 8.360 nan 0.000 0.396 124 L N 4.566 125.785 121.223 -0.006 0.000 2.456 124 L HA 0.007 4.353 4.340 0.010 0.000 0.272 124 L C 0.791 177.640 176.870 -0.035 0.000 1.189 124 L CA -0.133 54.695 54.840 -0.020 0.000 0.846 124 L CB 0.130 42.081 42.059 -0.180 0.000 1.111 124 L HN 0.663 nan 8.230 nan 0.000 0.475 125 N N 0.834 119.533 118.700 -0.001 0.000 2.643 125 N HA 0.167 4.913 4.740 0.010 0.000 0.305 125 N C 0.426 175.935 175.510 -0.001 0.000 1.283 125 N CA -0.657 52.390 53.050 -0.005 0.000 0.946 125 N CB 0.418 38.911 38.487 0.010 0.000 1.149 125 N HN 0.341 nan 8.380 nan 0.000 0.600 126 E N -0.015 120.187 120.200 0.002 0.000 2.051 126 E HA -0.160 4.196 4.350 0.010 0.000 0.192 126 E C 1.719 178.323 176.600 0.007 0.000 0.991 126 E CA 0.918 57.319 56.400 0.002 0.000 0.799 126 E CB -0.375 29.327 29.700 0.003 0.000 0.748 126 E HN 0.613 nan 8.360 nan 0.000 0.449 127 R N 0.791 121.301 120.500 0.017 0.000 2.112 127 R HA -0.233 4.113 4.340 0.010 0.000 0.242 127 R C 2.427 178.742 176.300 0.025 0.000 1.137 127 R CA 2.164 58.278 56.100 0.023 0.000 0.944 127 R CB -0.100 30.221 30.300 0.036 0.000 0.857 127 R HN 0.208 nan 8.270 nan 0.000 0.435 128 Q N -0.529 119.294 119.800 0.039 0.000 2.061 128 Q HA -0.182 4.164 4.340 0.010 0.000 0.204 128 Q C 2.232 178.232 176.000 -0.001 0.000 0.984 128 Q CA 2.168 57.998 55.803 0.044 0.000 0.846 128 Q CB -0.071 28.716 28.738 0.082 0.000 0.902 128 Q HN 0.435 nan 8.270 nan 0.000 0.421 129 M N -0.151 119.436 119.600 -0.021 0.000 2.175 129 M HA -0.154 4.332 4.480 0.010 0.000 0.264 129 M C 2.028 178.322 176.300 -0.010 0.000 1.063 129 M CA 1.229 56.509 55.300 -0.033 0.000 1.119 129 M CB -0.218 32.359 32.600 -0.037 0.000 1.377 129 M HN 0.205 nan 8.290 nan 0.000 0.415 130 E N 0.662 120.860 120.200 -0.004 0.000 2.038 130 E HA -0.254 4.102 4.350 0.010 0.000 0.195 130 E C 2.121 178.719 176.600 -0.003 0.000 1.000 130 E CA 1.478 57.877 56.400 -0.001 0.000 0.803 130 E CB 0.003 29.704 29.700 0.002 0.000 0.750 130 E HN 0.314 nan 8.360 nan 0.000 0.448 131 R N 0.388 120.885 120.500 -0.004 0.000 2.083 131 R HA -0.169 4.177 4.340 0.010 0.000 0.237 131 R C 2.389 178.681 176.300 -0.014 0.000 1.137 131 R CA 1.767 57.860 56.100 -0.011 0.000 0.951 131 R CB -0.055 30.237 30.300 -0.013 0.000 0.851 131 R HN 0.075 nan 8.270 nan 0.000 0.434 132 R N 0.374 120.870 120.500 -0.007 0.000 2.080 132 R HA -0.182 4.164 4.340 0.010 0.000 0.236 132 R C 2.499 178.813 176.300 0.024 0.000 1.137 132 R CA 1.965 58.072 56.100 0.013 0.000 0.943 132 R CB -0.394 29.921 30.300 0.024 0.000 0.846 132 R HN 0.226 nan 8.270 nan 0.000 0.431 133 K N 0.464 120.875 120.400 0.018 0.000 2.026 133 K HA -0.137 4.189 4.320 0.010 0.000 0.208 133 K C 1.735 178.335 176.600 -0.001 0.000 1.048 133 K CA 1.522 57.820 56.287 0.019 0.000 0.929 133 K CB 0.012 32.521 32.500 0.015 0.000 0.713 133 K HN 0.099 nan 8.250 nan 0.000 0.439 134 N N 0.135 118.828 118.700 -0.011 0.000 2.171 134 N HA -0.092 4.654 4.740 0.010 0.000 0.184 134 N C 1.707 177.187 175.510 -0.050 0.000 1.021 134 N CA 1.532 54.567 53.050 -0.024 0.000 0.854 134 N CB -0.613 37.861 38.487 -0.020 0.000 0.994 134 N HN 0.202 nan 8.380 nan 0.000 0.426 135 T N 0.911 115.432 114.554 -0.055 0.000 2.684 135 T HA -0.124 4.232 4.350 0.010 0.000 0.267 135 T C 2.211 176.806 174.700 -0.175 0.000 1.036 135 T CA 1.163 63.206 62.100 -0.096 0.000 1.148 135 T CB -0.520 68.309 68.868 -0.065 0.000 0.863 135 T HN 0.324 nan 8.240 nan 0.000 0.436 136 C N 1.428 120.653 119.300 -0.125 0.000 2.425 136 C HA -0.048 4.418 4.460 0.010 0.000 0.277 136 C C 2.725 177.631 174.990 -0.141 0.000 1.280 136 C CA 0.344 59.258 59.018 -0.173 0.000 1.744 136 C CB -1.114 26.659 27.740 0.055 0.000 1.989 136 C HN 0.628 nan 8.230 nan 0.000 0.491 137 E N 0.711 120.870 120.200 -0.068 0.000 2.077 137 E HA -0.175 4.181 4.350 0.010 0.000 0.193 137 E C 1.972 178.532 176.600 -0.065 0.000 0.989 137 E CA 1.202 57.580 56.400 -0.038 0.000 0.800 137 E CB -0.168 29.520 29.700 -0.018 0.000 0.746 137 E HN 0.649 nan 8.360 nan 0.000 0.452 138 I N 0.875 121.382 120.570 -0.106 0.000 2.163 138 I HA -0.286 3.890 4.170 0.010 0.000 0.240 138 I C 2.330 178.355 176.117 -0.153 0.000 1.081 138 I CA 0.992 62.228 61.300 -0.108 0.000 1.353 138 I CB -0.142 37.789 38.000 -0.114 0.000 1.054 138 I HN 0.110 nan 8.210 nan 0.000 0.407 139 L N -0.293 120.734 121.223 -0.327 0.000 2.046 139 L HA -0.241 4.105 4.340 0.010 0.000 0.208 139 L C 2.538 179.277 176.870 -0.218 0.000 1.077 139 L CA 1.035 55.572 54.840 -0.506 0.000 0.747 139 L CB -0.529 40.727 42.059 -1.339 0.000 0.896 139 L HN 0.282 nan 8.230 nan 0.000 0.432 140 L N -0.260 120.890 121.223 -0.122 0.000 2.093 140 L HA -0.168 4.178 4.340 0.010 0.000 0.208 140 L C 2.819 179.829 176.870 0.234 0.000 1.085 140 L CA 2.043 57.030 54.840 0.244 0.000 0.755 140 L CB -0.453 41.743 42.059 0.228 0.000 0.904 140 L HN 0.362 nan 8.230 nan 0.000 0.435 141 S N -0.996 114.773 115.700 0.116 0.000 2.387 141 S HA -0.224 4.252 4.470 0.010 0.000 0.226 141 S C 2.225 176.901 174.600 0.127 0.000 1.026 141 S CA 0.869 59.132 58.200 0.105 0.000 0.972 141 S CB -0.637 62.594 63.200 0.051 0.000 0.814 141 S HN 0.507 nan 8.310 nan 0.000 0.477 142 R N 0.039 120.620 120.500 0.136 0.000 2.096 142 R HA -0.206 4.140 4.340 0.010 0.000 0.240 142 R C 2.331 178.849 176.300 0.364 0.000 1.139 142 R CA 1.898 58.113 56.100 0.192 0.000 0.952 142 R CB -0.736 29.640 30.300 0.126 0.000 0.854 142 R HN 0.605 nan 8.270 nan 0.000 0.436 143 Y N 1.213 121.734 120.300 0.370 0.000 2.224 143 Y HA -0.180 4.376 4.550 0.010 0.000 0.289 143 Y C 1.736 177.727 175.900 0.151 0.000 1.146 143 Y CA 1.825 60.082 58.100 0.262 0.000 1.182 143 Y CB -0.000 38.589 38.460 0.215 0.000 0.983 143 Y HN 0.006 nan 8.280 nan 0.000 0.524 144 K N -0.075 120.315 120.400 -0.016 0.000 2.103 144 K HA -0.126 4.200 4.320 0.010 0.000 0.204 144 K C 2.363 178.910 176.600 -0.089 0.000 1.052 144 K CA 1.163 57.373 56.287 -0.129 0.000 0.945 144 K CB -0.196 32.324 32.500 0.033 0.000 0.722 144 K HN 0.226 nan 8.250 nan 0.000 0.443 145 R N 1.071 121.570 120.500 -0.002 0.000 2.080 145 R HA -0.081 4.264 4.340 0.010 0.000 0.236 145 R C 0.147 176.447 176.300 -0.000 0.000 1.137 145 R CA 1.472 57.578 56.100 0.010 0.000 0.943 145 R CB 0.216 30.541 30.300 0.042 0.000 0.846 145 R HN -0.131 nan 8.270 nan 0.000 0.431 146 K N 0.324 120.742 120.400 0.031 0.000 2.616 146 K HA 0.060 4.386 4.320 0.010 0.000 0.255 146 K C -1.619 175.052 176.600 0.117 0.000 0.995 146 K CA -0.214 56.105 56.287 0.054 0.000 0.860 146 K CB 1.828 34.393 32.500 0.109 0.000 1.264 146 K HN 0.085 nan 8.250 nan 0.000 0.451 147 S N 3.466 119.160 115.700 -0.010 0.000 2.546 147 S HA 0.078 4.554 4.470 0.010 0.000 0.290 147 S C 0.479 175.253 174.600 0.290 0.000 1.290 147 S CA -0.049 58.192 58.200 0.069 0.000 1.069 147 S CB -0.025 63.216 63.200 0.068 0.000 0.846 147 S HN 0.482 nan 8.310 nan 0.000 0.495 148 F N 3.564 123.665 119.950 0.252 0.000 2.729 148 F HA 0.427 4.960 4.527 0.010 0.000 0.315 148 F C 0.739 176.489 175.800 -0.083 0.000 1.102 148 F CA -0.645 57.383 58.000 0.048 0.000 1.204 148 F CB -0.219 38.806 39.000 0.041 0.000 1.052 148 F HN 0.396 nan 8.300 nan 0.000 0.551 149 L N 1.963 123.061 121.223 -0.208 0.000 2.131 149 L HA -0.152 4.194 4.340 0.010 0.000 0.210 149 L C 2.888 179.625 176.870 -0.221 0.000 1.092 149 L CA 1.568 56.187 54.840 -0.369 0.000 0.759 149 L CB -1.490 40.167 42.059 -0.670 0.000 0.903 149 L HN 0.496 nan 8.230 nan 0.000 0.435 150 H N -1.172 117.866 119.070 -0.053 0.000 2.563 150 H HA 0.044 4.606 4.556 0.010 0.000 0.272 150 H C 1.221 176.557 175.328 0.013 0.000 1.005 150 H CA 0.444 56.505 56.048 0.022 0.000 1.171 150 H CB -0.277 29.524 29.762 0.065 0.000 1.351 150 H HN 0.353 nan 8.280 nan 0.000 0.602 151 R N 0.627 120.905 120.500 -0.370 0.000 2.393 151 R HA 0.333 4.679 4.340 0.010 0.000 0.244 151 R C 0.160 176.427 176.300 -0.055 0.000 0.920 151 R CA -0.214 55.811 56.100 -0.124 0.000 1.076 151 R CB 0.837 31.058 30.300 -0.133 0.000 1.119 151 R HN 0.208 nan 8.270 nan 0.000 0.524 152 I N 2.012 122.530 120.570 -0.086 0.000 2.416 152 I HA 0.076 4.252 4.170 0.010 0.000 0.288 152 I C -0.062 175.940 176.117 -0.193 0.000 1.051 152 I CA -0.265 60.963 61.300 -0.120 0.000 1.375 152 I CB 1.308 39.223 38.000 -0.142 0.000 1.407 152 I HN -0.261 nan 8.210 nan 0.000 0.516 153 V N 5.463 125.252 119.914 -0.209 0.000 2.459 153 V HA 0.502 4.628 4.120 0.010 0.000 0.295 153 V C 0.039 175.995 176.094 -0.231 0.000 1.029 153 V CA -0.339 61.835 62.300 -0.209 0.000 0.874 153 V CB 1.856 33.538 31.823 -0.236 0.000 0.985 153 V HN 0.789 nan 8.190 nan 0.000 0.438 154 T N 2.648 116.976 114.554 -0.377 0.000 2.896 154 T HA 0.864 5.220 4.350 0.010 0.000 0.297 154 T C -0.383 174.144 174.700 -0.287 0.000 1.108 154 T CA 0.107 61.924 62.100 -0.472 0.000 1.004 154 T CB 1.889 70.365 68.868 -0.654 0.000 1.159 154 T HN 1.152 nan 8.240 nan 0.000 0.499 155 G N 1.524 110.213 108.800 -0.185 0.000 2.646 155 G HA2 0.608 4.574 3.960 0.010 0.000 0.291 155 G HA3 0.608 4.574 3.960 0.010 0.000 0.291 155 G C -2.135 172.698 174.900 -0.110 0.000 1.445 155 G CA -0.408 44.588 45.100 -0.173 0.000 0.814 155 G HN 0.754 nan 8.290 nan 0.000 0.495 156 D N -1.191 119.133 120.400 -0.125 0.000 2.671 156 D HA 0.490 5.136 4.640 0.010 0.000 0.273 156 D C -1.143 175.239 176.300 0.137 0.000 1.264 156 D CA -0.440 53.612 54.000 0.087 0.000 0.788 156 D CB 2.190 43.099 40.800 0.182 0.000 1.324 156 D HN 0.277 nan 8.370 nan 0.000 0.424 157 E N 0.415 120.692 120.200 0.128 0.000 2.202 157 E HA 0.575 4.931 4.350 0.010 0.000 0.272 157 E C -0.758 175.730 176.600 -0.186 0.000 0.951 157 E CA -0.698 55.671 56.400 -0.051 0.000 0.813 157 E CB 1.984 31.588 29.700 -0.160 0.000 1.151 157 E HN 0.258 nan 8.360 nan 0.000 0.398 158 K N 2.434 122.584 120.400 -0.418 0.000 2.535 158 K HA 0.260 4.586 4.320 0.010 0.000 0.251 158 K C -1.357 174.969 176.600 -0.457 0.000 0.942 158 K CA -0.691 55.242 56.287 -0.590 0.000 0.798 158 K CB 0.926 32.707 32.500 -1.199 0.000 1.267 158 K HN 0.516 nan 8.250 nan 0.000 0.434 159 W N 4.971 126.091 121.300 -0.299 0.000 2.251 159 W HA 0.243 4.908 4.660 0.009 0.000 0.327 159 W C 0.122 176.378 176.519 -0.438 0.000 1.361 159 W CA -0.453 56.654 57.345 -0.397 0.000 1.234 159 W CB 0.432 29.600 29.460 -0.486 0.000 1.212 159 W HN 0.316 nan 8.180 nan 0.000 0.557 160 I N 4.114 124.597 120.570 -0.145 0.000 2.433 160 I HA 0.342 4.518 4.170 0.010 0.000 0.292 160 I C -0.696 175.299 176.117 -0.204 0.000 1.001 160 I CA -1.017 60.203 61.300 -0.133 0.000 1.119 160 I CB 0.992 38.922 38.000 -0.117 0.000 1.289 160 I HN 0.109 nan 8.210 nan 0.000 0.438 161 F N 6.315 126.318 119.950 0.089 0.000 2.420 161 F HA 0.558 5.091 4.527 0.010 0.000 0.342 161 F C -0.097 175.811 175.800 0.179 0.000 1.113 161 F CA -0.661 57.359 58.000 0.033 0.000 1.059 161 F CB 1.165 40.131 39.000 -0.057 0.000 1.128 161 F HN 0.254 nan 8.300 nan 0.000 0.475 162 F N 1.102 121.176 119.950 0.207 0.000 2.588 162 F HA 0.842 5.376 4.527 0.013 0.000 0.314 162 F C -1.358 174.520 175.800 0.130 0.000 1.069 162 F CA -1.828 56.282 58.000 0.182 0.000 0.931 162 F CB 0.908 40.008 39.000 0.167 0.000 1.260 162 F HN 0.200 nan 8.300 nan 0.000 0.465 163 V N 1.463 121.543 119.914 0.276 0.000 2.370 163 V HA 0.402 4.528 4.120 0.010 0.000 0.279 163 V C -0.417 175.837 176.094 0.266 0.000 1.029 163 V CA -0.983 61.403 62.300 0.143 0.000 0.870 163 V CB 0.469 32.337 31.823 0.075 0.000 0.984 163 V HN 0.942 nan 8.190 nan 0.000 0.451 164 N N 3.986 122.819 118.700 0.223 0.000 2.529 164 N HA 0.496 5.242 4.740 0.010 0.000 0.278 164 N C -2.013 173.580 175.510 0.138 0.000 1.146 164 N CA -1.073 52.131 53.050 0.256 0.000 0.980 164 N CB 0.144 38.813 38.487 0.305 0.000 1.124 164 N HN 0.541 nan 8.380 nan 0.000 0.458 190 K N -0.691 119.431 120.400 -0.462 0.000 2.543 190 K HA 0.546 4.872 4.320 0.010 0.000 0.255 190 K C -0.801 175.834 176.600 0.058 0.000 0.934 190 K CA -0.755 55.304 56.287 -0.381 0.000 0.810 190 K CB 1.920 33.887 32.500 -0.889 0.000 1.315 190 K HN 0.562 nan 8.250 nan 0.000 0.433 191 T N -0.263 114.429 114.554 0.230 0.000 2.888 191 T HA 0.499 4.855 4.350 0.010 0.000 0.284 191 T C -0.172 174.652 174.700 0.206 0.000 1.017 191 T CA -0.953 61.340 62.100 0.322 0.000 1.022 191 T CB 1.397 70.421 68.868 0.260 0.000 1.013 191 T HN 0.732 nan 8.240 nan 0.000 0.465 192 M N 3.651 123.256 119.600 0.008 0.000 2.080 192 M HA 0.484 4.970 4.480 0.010 0.000 0.350 192 M C -0.946 175.263 176.300 -0.152 0.000 1.173 192 M CA -1.156 53.933 55.300 -0.351 0.000 1.052 192 M CB 0.525 32.721 32.600 -0.673 0.000 1.577 192 M HN 0.725 nan 8.290 nan 0.000 0.455 193 L N 6.745 127.867 121.223 -0.169 0.000 2.361 193 L HA 0.377 4.723 4.340 0.010 0.000 0.278 193 L C -1.503 175.332 176.870 -0.058 0.000 1.113 193 L CA 0.335 55.137 54.840 -0.063 0.000 0.849 193 L CB 0.501 42.507 42.059 -0.087 0.000 1.155 193 L HN 0.824 nan 8.230 nan 0.000 0.452 194 C N 5.159 124.461 119.300 0.004 0.000 2.322 194 C HA 0.735 5.201 4.460 0.010 0.000 0.324 194 C C -0.200 174.583 174.990 -0.344 0.000 1.249 194 C CA -0.902 58.016 59.018 -0.167 0.000 1.453 194 C CB 0.741 28.493 27.740 0.019 0.000 2.145 194 C HN 0.714 nan 8.230 nan 0.000 0.466 195 V N 4.807 124.379 119.914 -0.569 0.000 2.841 195 V HA 0.754 4.880 4.120 0.010 0.000 0.310 195 V C -1.808 174.035 176.094 -0.418 0.000 1.090 195 V CA -0.237 61.917 62.300 -0.244 0.000 0.930 195 V CB 1.972 33.829 31.823 0.057 0.000 1.014 195 V HN 0.929 nan 8.190 nan 0.000 0.425 196 W N 6.761 128.255 121.300 0.325 0.000 2.915 196 W HA 0.667 5.332 4.660 0.009 0.000 0.337 196 W C -1.175 175.538 176.519 0.323 0.000 1.102 196 W CA -0.653 56.882 57.345 0.317 0.000 1.224 196 W CB 2.047 31.675 29.460 0.281 0.000 1.416 196 W HN 0.845 nan 8.180 nan 0.000 0.503 197 W N 2.172 123.561 121.300 0.148 0.000 3.005 197 W HA 0.439 5.105 4.660 0.010 0.000 0.343 197 W C -1.491 175.034 176.519 0.011 0.000 1.243 197 W CA -1.105 56.251 57.345 0.018 0.000 1.186 197 W CB 0.466 29.892 29.460 -0.056 0.000 1.453 197 W HN 0.395 nan 8.180 nan 0.000 0.575 198 D N -0.909 119.546 120.400 0.091 0.000 2.837 198 D HA 0.184 4.830 4.640 0.010 0.000 0.294 198 D C 0.940 177.345 176.300 0.174 0.000 1.158 198 D CA -0.379 53.593 54.000 -0.045 0.000 1.073 198 D CB 0.393 41.187 40.800 -0.010 0.000 1.419 198 D HN 0.417 nan 8.370 nan 0.000 0.584 199 Q N -0.645 119.238 119.800 0.140 0.000 2.488 199 Q HA 0.069 4.415 4.340 0.010 0.000 0.211 199 Q C 0.576 176.799 176.000 0.372 0.000 0.967 199 Q CA 1.114 57.092 55.803 0.291 0.000 0.926 199 Q CB -0.165 28.728 28.738 0.257 0.000 0.992 199 Q HN 0.224 nan 8.270 nan 0.000 0.506 200 S N -0.364 115.474 115.700 0.231 0.000 2.517 200 S HA 0.429 4.905 4.470 0.010 0.000 0.214 200 S C 0.525 175.134 174.600 0.015 0.000 0.991 200 S CA 0.153 58.452 58.200 0.165 0.000 0.906 200 S CB 0.963 64.228 63.200 0.108 0.000 0.789 200 S HN 0.731 nan 8.310 nan 0.000 0.513 201 G N 0.599 109.284 108.800 -0.191 0.000 2.346 201 G HA2 0.096 4.062 3.960 0.010 0.000 0.294 201 G HA3 0.096 4.062 3.960 0.010 0.000 0.294 201 G C -1.188 173.415 174.900 -0.496 0.000 1.294 201 G CA -0.977 43.589 45.100 -0.890 0.000 0.962 201 G HN 0.057 nan 8.290 nan 0.000 0.508 202 V N 0.947 120.530 119.914 -0.551 0.000 2.585 202 V HA 0.252 4.378 4.120 0.010 0.000 0.296 202 V C 1.491 177.570 176.094 -0.026 0.000 1.035 202 V CA 0.741 62.897 62.300 -0.239 0.000 1.084 202 V CB 1.016 32.512 31.823 -0.545 0.000 0.953 202 V HN 0.597 nan 8.190 nan 0.000 0.483 203 I N 3.960 124.611 120.570 0.134 0.000 2.729 203 I HA 0.170 4.346 4.170 0.010 0.000 0.256 203 I C 0.047 176.339 176.117 0.292 0.000 1.115 203 I CA 0.670 62.077 61.300 0.178 0.000 1.446 203 I CB 0.294 38.401 38.000 0.177 0.000 1.176 203 I HN 0.611 nan 8.210 nan 0.000 0.446 204 Y N 0.934 121.376 120.300 0.236 0.000 2.521 204 Y HA 0.457 5.013 4.550 0.009 0.000 0.332 204 Y C -1.493 174.725 175.900 0.530 0.000 1.121 204 Y CA -1.677 56.591 58.100 0.281 0.000 1.037 204 Y CB 1.219 39.791 38.460 0.187 0.000 1.330 204 Y HN 0.119 nan 8.280 nan 0.000 0.452 205 Y N 1.292 121.383 120.300 -0.348 0.000 2.670 205 Y HA 0.834 5.390 4.550 0.009 0.000 0.334 205 Y C -1.878 173.808 175.900 -0.356 0.000 1.185 205 Y CA -1.178 56.807 58.100 -0.192 0.000 1.053 205 Y CB 1.844 40.290 38.460 -0.023 0.000 1.298 205 Y HN 0.590 nan 8.280 nan 0.000 0.459 206 E N 1.748 121.974 120.200 0.045 0.000 2.275 206 E HA 0.426 4.782 4.350 0.010 0.000 0.270 206 E C -2.125 174.603 176.600 0.212 0.000 0.882 206 E CA -1.059 55.349 56.400 0.014 0.000 0.758 206 E CB 3.028 32.812 29.700 0.140 0.000 1.195 206 E HN 0.644 nan 8.360 nan 0.000 0.419 207 L N 4.315 125.657 121.223 0.199 0.000 2.262 207 L HA 0.312 4.658 4.340 0.010 0.000 0.288 207 L C -1.368 175.676 176.870 0.291 0.000 1.035 207 L CA -0.565 54.381 54.840 0.177 0.000 0.820 207 L CB 0.513 42.561 42.059 -0.018 0.000 1.204 207 L HN 0.409 nan 8.230 nan 0.000 0.424 208 L N 5.043 126.406 121.223 0.233 0.000 2.417 208 L HA 0.340 4.686 4.340 0.010 0.000 0.268 208 L C 0.465 177.553 176.870 0.363 0.000 1.158 208 L CA -0.162 54.828 54.840 0.250 0.000 0.819 208 L CB 0.185 42.334 42.059 0.150 0.000 1.112 208 L HN 0.461 nan 8.230 nan 0.000 0.458 209 K N 2.921 123.462 120.400 0.236 0.000 2.436 209 K HA 0.105 4.431 4.320 0.010 0.000 0.275 209 K C -2.203 174.533 176.600 0.226 0.000 0.999 209 K CA -1.661 54.709 56.287 0.139 0.000 0.980 209 K CB -0.303 32.187 32.500 -0.016 0.000 0.919 209 K HN 0.318 nan 8.250 nan 0.000 0.484 210 P HA -0.197 nan 4.420 nan 0.000 0.261 210 P C 0.899 178.298 177.300 0.165 0.000 1.140 210 P CA 1.609 64.856 63.100 0.246 0.000 0.757 210 P CB 0.123 31.966 31.700 0.238 0.000 0.735 211 G N 2.069 110.970 108.800 0.168 0.000 2.435 211 G HA2 -0.332 3.634 3.960 0.010 0.000 0.245 211 G HA3 -0.332 3.634 3.960 0.010 0.000 0.245 211 G C 0.371 175.427 174.900 0.259 0.000 1.073 211 G CA 0.560 45.739 45.100 0.132 0.000 0.638 211 G HN 0.763 nan 8.290 nan 0.000 0.521 212 E N 0.908 121.245 120.200 0.227 0.000 2.422 212 E HA 0.460 4.816 4.350 0.010 0.000 0.260 212 E C -0.300 176.420 176.600 0.201 0.000 1.108 212 E CA 0.811 57.324 56.400 0.188 0.000 0.943 212 E CB 0.594 30.375 29.700 0.135 0.000 0.961 212 E HN 0.152 nan 8.360 nan 0.000 0.443 213 T N 1.505 116.143 114.554 0.141 0.000 2.906 213 T HA 0.323 4.679 4.350 0.010 0.000 0.295 213 T C -1.225 173.518 174.700 0.072 0.000 1.075 213 T CA -0.713 61.443 62.100 0.093 0.000 1.005 213 T CB 1.457 70.409 68.868 0.140 0.000 1.136 213 T HN 0.348 nan 8.240 nan 0.000 0.498 214 V N 5.311 125.248 119.914 0.039 0.000 2.389 214 V HA 0.325 4.451 4.120 0.010 0.000 0.264 214 V C 0.289 176.441 176.094 0.097 0.000 1.049 214 V CA -0.759 61.604 62.300 0.105 0.000 0.932 214 V CB -0.119 31.783 31.823 0.132 0.000 1.011 214 V HN 0.882 nan 8.190 nan 0.000 0.475 215 N N 4.572 123.344 118.700 0.121 0.000 2.563 215 N HA 0.602 5.348 4.740 0.010 0.000 0.288 215 N C 1.123 176.724 175.510 0.152 0.000 1.246 215 N CA -0.262 52.852 53.050 0.105 0.000 0.946 215 N CB 0.944 39.484 38.487 0.088 0.000 1.213 215 N HN 0.363 nan 8.380 nan 0.000 0.578 216 A N -0.303 122.595 122.820 0.130 0.000 1.927 216 A HA -0.146 4.180 4.320 0.010 0.000 0.220 216 A C 2.098 179.783 177.584 0.168 0.000 1.185 216 A CA 2.633 54.766 52.037 0.158 0.000 0.639 216 A CB -1.653 17.413 19.000 0.110 0.000 0.820 216 A HN 0.848 nan 8.150 nan 0.000 0.451 217 A N -0.883 122.011 122.820 0.123 0.000 1.897 217 A HA -0.071 4.255 4.320 0.010 0.000 0.215 217 A C 2.253 179.904 177.584 0.110 0.000 1.181 217 A CA 1.516 53.611 52.037 0.096 0.000 0.620 217 A CB -0.457 18.583 19.000 0.065 0.000 0.821 217 A HN 0.556 nan 8.150 nan 0.000 0.443 218 R N -2.040 118.546 120.500 0.143 0.000 2.081 218 R HA -0.185 4.161 4.340 0.010 0.000 0.235 218 R C 2.024 178.464 176.300 0.234 0.000 1.131 218 R CA 1.839 58.038 56.100 0.166 0.000 0.960 218 R CB -0.495 29.913 30.300 0.180 0.000 0.856 218 R HN 0.541 nan 8.270 nan 0.000 0.436 219 Y N 1.727 122.113 120.300 0.144 0.000 2.165 219 Y HA -0.294 4.262 4.550 0.010 0.000 0.286 219 Y C 2.495 178.448 175.900 0.088 0.000 1.155 219 Y CA 2.238 60.447 58.100 0.183 0.000 1.164 219 Y CB -0.449 38.153 38.460 0.236 0.000 0.978 219 Y HN 0.250 nan 8.280 nan 0.000 0.513 220 Q N -0.496 119.351 119.800 0.079 0.000 2.061 220 Q HA -0.315 4.031 4.340 0.010 0.000 0.204 220 Q C 2.259 178.164 176.000 -0.158 0.000 0.984 220 Q CA 2.023 57.774 55.803 -0.086 0.000 0.846 220 Q CB -0.254 28.473 28.738 -0.019 0.000 0.902 220 Q HN 0.415 nan 8.270 nan 0.000 0.421 221 Q N 0.428 120.186 119.800 -0.071 0.000 2.124 221 Q HA -0.171 4.175 4.340 0.010 0.000 0.202 221 Q C 1.863 177.790 176.000 -0.122 0.000 0.977 221 Q CA 1.966 57.721 55.803 -0.080 0.000 0.850 221 Q CB -0.012 28.722 28.738 -0.005 0.000 0.901 221 Q HN 0.537 nan 8.270 nan 0.000 0.429 222 Q N -0.675 119.068 119.800 -0.095 0.000 2.124 222 Q HA -0.108 4.238 4.340 0.010 0.000 0.202 222 Q C 2.060 177.759 176.000 -0.502 0.000 0.977 222 Q CA 1.273 56.989 55.803 -0.145 0.000 0.850 222 Q CB -0.089 28.706 28.738 0.095 0.000 0.901 222 Q HN 0.385 nan 8.270 nan 0.000 0.429 223 L N 0.107 120.977 121.223 -0.587 0.000 2.093 223 L HA -0.164 4.182 4.340 0.010 0.000 0.208 223 L C 2.269 178.807 176.870 -0.554 0.000 1.085 223 L CA 0.827 55.253 54.840 -0.689 0.000 0.755 223 L CB -0.296 41.315 42.059 -0.747 0.000 0.904 223 L HN 0.243 nan 8.230 nan 0.000 0.435 224 I N -0.111 120.195 120.570 -0.440 0.000 2.252 224 I HA -0.270 3.906 4.170 0.010 0.000 0.245 224 I C 2.251 178.154 176.117 -0.356 0.000 1.102 224 I CA 1.029 62.113 61.300 -0.360 0.000 1.385 224 I CB -0.305 37.535 38.000 -0.267 0.000 1.064 224 I HN 0.335 nan 8.210 nan 0.000 0.414 225 N N 0.680 119.134 118.700 -0.409 0.000 2.142 225 N HA -0.160 4.586 4.740 0.010 0.000 0.186 225 N C 1.865 176.879 175.510 -0.827 0.000 1.023 225 N CA 1.101 53.814 53.050 -0.562 0.000 0.852 225 N CB -0.405 37.735 38.487 -0.578 0.000 0.998 225 N HN 0.211 nan 8.380 nan 0.000 0.424 226 L N 1.971 122.682 121.223 -0.853 0.000 2.042 226 L HA -0.124 4.222 4.340 0.010 0.000 0.210 226 L C 1.748 178.423 176.870 -0.325 0.000 1.076 226 L CA 1.733 56.178 54.840 -0.657 0.000 0.749 226 L CB -0.989 40.650 42.059 -0.701 0.000 0.893 226 L HN 0.223 nan 8.230 nan 0.000 0.432 227 N N -0.597 117.980 118.700 -0.206 0.000 2.188 227 N HA -0.203 4.543 4.740 0.010 0.000 0.184 227 N C 1.983 177.431 175.510 -0.104 0.000 1.018 227 N CA 1.036 54.068 53.050 -0.030 0.000 0.858 227 N CB 0.014 38.455 38.487 -0.077 0.000 0.989 227 N HN 0.445 nan 8.380 nan 0.000 0.426 228 R N 0.394 120.781 120.500 -0.188 0.000 2.081 228 R HA -0.055 4.291 4.340 0.010 0.000 0.235 228 R C 2.276 178.504 176.300 -0.120 0.000 1.131 228 R CA 1.279 57.291 56.100 -0.147 0.000 0.960 228 R CB -0.278 29.918 30.300 -0.174 0.000 0.856 228 R HN 0.236 nan 8.270 nan 0.000 0.436 229 A N 1.119 123.836 122.820 -0.172 0.000 1.930 229 A HA -0.084 4.242 4.320 0.010 0.000 0.217 229 A C 2.173 179.744 177.584 -0.021 0.000 1.175 229 A CA 0.877 52.866 52.037 -0.080 0.000 0.627 229 A CB -0.401 18.558 19.000 -0.068 0.000 0.815 229 A HN 0.173 nan 8.150 nan 0.000 0.443 230 L N -1.273 119.926 121.223 -0.040 0.000 2.046 230 L HA -0.244 4.102 4.340 0.010 0.000 0.208 230 L C 2.889 179.792 176.870 0.055 0.000 1.077 230 L CA 1.757 56.600 54.840 0.005 0.000 0.747 230 L CB -0.370 41.645 42.059 -0.073 0.000 0.896 230 L HN 0.426 nan 8.230 nan 0.000 0.432 231 Q N -0.366 119.452 119.800 0.029 0.000 2.096 231 Q HA -0.253 4.093 4.340 0.010 0.000 0.204 231 Q C 2.265 178.285 176.000 0.033 0.000 0.982 231 Q CA 1.743 57.571 55.803 0.042 0.000 0.850 231 Q CB -0.087 28.658 28.738 0.012 0.000 0.901 231 Q HN 0.242 nan 8.270 nan 0.000 0.422 232 R N -0.162 120.348 120.500 0.017 0.000 2.115 232 R HA -0.065 4.281 4.340 0.010 0.000 0.226 232 R C 1.168 177.486 176.300 0.030 0.000 1.100 232 R CA 1.346 57.458 56.100 0.019 0.000 0.980 232 R CB 0.187 30.494 30.300 0.011 0.000 0.875 232 R HN 0.068 nan 8.270 nan 0.000 0.445 233 K N -0.746 119.678 120.400 0.041 0.000 2.354 233 K HA 0.169 4.495 4.320 0.010 0.000 0.194 233 K C -0.068 176.563 176.600 0.051 0.000 1.038 233 K CA -0.019 56.295 56.287 0.046 0.000 1.052 233 K CB 0.889 33.421 32.500 0.054 0.000 0.861 233 K HN -0.094 nan 8.250 nan 0.000 0.535 234 R N 0.992 121.535 120.500 0.070 0.000 2.513 234 R HA 0.187 4.532 4.340 0.010 0.000 0.283 234 R C -2.538 173.785 176.300 0.038 0.000 1.535 234 R CA -1.761 54.379 56.100 0.067 0.000 1.315 234 R CB 0.980 31.398 30.300 0.197 0.000 1.163 234 R HN -0.077 nan 8.270 nan 0.000 0.573 235 P HA -0.146 nan 4.420 nan 0.000 0.216 235 P C 1.086 178.371 177.300 -0.024 0.000 1.153 235 P CA 0.900 64.000 63.100 0.001 0.000 0.848 235 P CB 0.474 32.172 31.700 -0.003 0.000 0.787 236 E N -0.825 119.318 120.200 -0.095 0.000 2.172 236 E HA -0.242 4.114 4.350 0.010 0.000 0.213 236 E C 2.058 178.591 176.600 -0.112 0.000 1.051 236 E CA 1.741 58.060 56.400 -0.135 0.000 0.860 236 E CB -0.941 28.586 29.700 -0.288 0.000 0.755 236 E HN 0.521 nan 8.360 nan 0.000 0.462 237 Y N 0.096 120.433 120.300 0.063 0.000 2.365 237 Y HA -0.026 4.530 4.550 0.009 0.000 0.293 237 Y C 2.752 178.670 175.900 0.028 0.000 1.119 237 Y CA 0.309 58.433 58.100 0.040 0.000 1.203 237 Y CB -0.009 38.445 38.460 -0.010 0.000 1.026 237 Y HN 0.012 nan 8.280 nan 0.000 0.549 238 Q N 1.689 121.585 119.800 0.160 0.000 2.135 238 Q HA -0.215 4.131 4.340 0.010 0.000 0.204 238 Q C 1.142 177.181 176.000 0.066 0.000 0.981 238 Q CA 1.600 57.458 55.803 0.092 0.000 0.856 238 Q CB -0.065 28.708 28.738 0.058 0.000 0.902 238 Q HN 0.441 nan 8.270 nan 0.000 0.425 239 K N 0.074 120.507 120.400 0.055 0.000 2.487 239 K HA 0.083 4.409 4.320 0.010 0.000 0.192 239 K C -0.043 176.575 176.600 0.031 0.000 1.027 239 K CA -0.100 56.205 56.287 0.031 0.000 1.054 239 K CB 0.161 32.669 32.500 0.014 0.000 0.824 239 K HN 0.178 nan 8.250 nan 0.000 0.510 240 R N 0.825 121.366 120.500 0.068 0.000 3.484 240 R HA -0.251 4.095 4.340 0.010 0.000 0.260 240 R C 0.684 176.997 176.300 0.022 0.000 1.053 240 R CA 1.059 57.203 56.100 0.074 0.000 0.703 240 R CB -2.080 28.253 30.300 0.055 0.000 1.089 240 R HN 0.556 nan 8.270 nan 0.000 0.459 241 Q N -0.211 119.579 119.800 -0.016 0.000 2.360 241 Q HA 0.058 4.404 4.340 0.010 0.000 0.202 241 Q C -0.050 175.721 176.000 -0.381 0.000 0.915 241 Q CA 0.577 56.279 55.803 -0.169 0.000 0.943 241 Q CB 0.551 29.178 28.738 -0.185 0.000 1.064 241 Q HN 0.459 nan 8.270 nan 0.000 0.511 242 H N 0.541 119.669 119.070 0.097 0.000 2.954 242 H HA 0.351 4.913 4.556 0.010 0.000 0.361 242 H C -1.272 174.206 175.328 0.250 0.000 1.122 242 H CA -0.730 55.407 56.048 0.149 0.000 1.217 242 H CB 2.027 31.847 29.762 0.097 0.000 1.776 242 H HN 0.066 nan 8.280 nan 0.000 0.533 243 R N 2.446 123.120 120.500 0.290 0.000 2.308 243 R HA 0.313 4.659 4.340 0.010 0.000 0.305 243 R C -0.666 175.684 176.300 0.084 0.000 1.053 243 R CA -0.553 55.649 56.100 0.169 0.000 0.957 243 R CB 0.632 30.998 30.300 0.110 0.000 1.022 243 R HN 0.269 nan 8.270 nan 0.000 0.461 244 V N 6.910 126.709 119.914 -0.192 0.000 2.529 244 V HA 0.048 4.174 4.120 0.010 0.000 0.292 244 V C 0.623 176.575 176.094 -0.237 0.000 1.028 244 V CA 0.335 62.318 62.300 -0.528 0.000 1.074 244 V CB 0.719 31.751 31.823 -1.320 0.000 0.958 244 V HN 0.657 nan 8.190 nan 0.000 0.481 245 I N 6.095 126.570 120.570 -0.158 0.000 2.304 245 I HA 0.297 4.473 4.170 0.010 0.000 0.291 245 I C -0.450 175.657 176.117 -0.016 0.000 1.018 245 I CA -0.164 61.108 61.300 -0.047 0.000 1.260 245 I CB 0.756 38.754 38.000 -0.004 0.000 1.390 245 I HN 0.456 nan 8.210 nan 0.000 0.475 246 F N 8.375 128.242 119.950 -0.138 0.000 2.415 246 F HA 0.488 5.021 4.527 0.009 0.000 0.348 246 F C -0.743 175.022 175.800 -0.059 0.000 1.119 246 F CA -1.032 56.884 58.000 -0.140 0.000 1.069 246 F CB 1.311 40.290 39.000 -0.035 0.000 1.124 246 F HN 0.227 nan 8.300 nan 0.000 0.472 247 L N 8.539 129.454 121.223 -0.513 0.000 2.324 247 L HA 0.416 4.762 4.340 0.010 0.000 0.274 247 L C -1.073 175.492 176.870 -0.508 0.000 1.012 247 L CA -0.291 54.324 54.840 -0.375 0.000 0.859 247 L CB 0.000 41.906 42.059 -0.255 0.000 1.224 247 L HN 0.798 nan 8.230 nan 0.000 0.429 248 H N 0.658 119.441 119.070 -0.478 0.000 2.949 248 H HA 0.779 5.341 4.556 0.010 0.000 0.356 248 H C -1.221 174.111 175.328 0.007 0.000 1.212 248 H CA -1.169 54.721 56.048 -0.263 0.000 1.136 248 H CB 1.513 31.137 29.762 -0.230 0.000 1.869 248 H HN 0.510 nan 8.280 nan 0.000 0.556 249 D N -0.017 120.462 120.400 0.132 0.000 2.451 249 D HA 0.029 4.675 4.640 0.010 0.000 0.259 249 D C 0.205 176.462 176.300 -0.072 0.000 1.201 249 D CA -0.875 53.200 54.000 0.126 0.000 1.028 249 D CB 0.444 41.327 40.800 0.138 0.000 1.095 249 D HN 0.741 nan 8.370 nan 0.000 0.539 250 N N -1.080 117.563 118.700 -0.094 0.000 2.453 250 N HA 0.283 5.029 4.740 0.010 0.000 0.270 250 N C -0.318 175.054 175.510 -0.230 0.000 1.195 250 N CA -0.623 52.338 53.050 -0.149 0.000 0.902 250 N CB -0.123 38.317 38.487 -0.078 0.000 1.186 250 N HN 0.593 nan 8.380 nan 0.000 0.510 251 A N 0.999 123.574 122.820 -0.409 0.000 2.547 251 A HA 0.164 4.490 4.320 0.010 0.000 0.233 251 A C -1.066 176.328 177.584 -0.317 0.000 1.067 251 A CA -0.585 51.178 52.037 -0.457 0.000 0.763 251 A CB 0.171 18.700 19.000 -0.785 0.000 1.007 251 A HN 0.224 nan 8.150 nan 0.000 0.506 252 P HA -0.163 nan 4.420 nan 0.000 0.215 252 P C 1.886 179.156 177.300 -0.050 0.000 1.157 252 P CA 2.050 65.095 63.100 -0.092 0.000 0.863 252 P CB -0.069 31.594 31.700 -0.062 0.000 0.787 253 S N -0.966 114.692 115.700 -0.070 0.000 2.407 253 S HA -0.296 4.180 4.470 0.010 0.000 0.235 253 S C 1.793 176.446 174.600 0.089 0.000 1.036 253 S CA 1.498 59.706 58.200 0.014 0.000 1.013 253 S CB -1.967 61.234 63.200 0.002 0.000 0.820 253 S HN 0.368 nan 8.310 nan 0.000 0.476 254 H N 1.157 120.075 119.070 -0.253 0.000 2.524 254 H HA 0.035 4.597 4.556 0.010 0.000 0.282 254 H C 1.544 176.918 175.328 0.077 0.000 1.016 254 H CA 1.165 57.111 56.048 -0.170 0.000 1.270 254 H CB 0.052 29.539 29.762 -0.459 0.000 1.394 254 H HN 0.766 nan 8.280 nan 0.000 0.568 255 T N -2.276 112.367 114.554 0.149 0.000 3.145 255 T HA 0.485 4.841 4.350 0.010 0.000 0.281 255 T C 0.681 175.443 174.700 0.103 0.000 1.003 255 T CA -0.203 61.975 62.100 0.129 0.000 0.901 255 T CB 0.216 69.124 68.868 0.066 0.000 1.112 255 T HN 0.273 nan 8.240 nan 0.000 0.535 256 A N 1.935 124.822 122.820 0.112 0.000 2.492 256 A HA 0.490 4.816 4.320 0.010 0.000 0.236 256 A C 1.832 179.466 177.584 0.082 0.000 1.078 256 A CA -0.126 51.964 52.037 0.087 0.000 0.773 256 A CB 0.216 19.273 19.000 0.095 0.000 1.023 256 A HN 0.392 nan 8.150 nan 0.000 0.504 257 R N 1.415 121.949 120.500 0.055 0.000 2.096 257 R HA -0.195 4.151 4.340 0.010 0.000 0.240 257 R C 2.067 178.387 176.300 0.033 0.000 1.139 257 R CA 2.884 59.007 56.100 0.039 0.000 0.952 257 R CB -1.147 29.168 30.300 0.026 0.000 0.854 257 R HN 0.851 nan 8.270 nan 0.000 0.436 258 A N -0.499 122.343 122.820 0.036 0.000 1.972 258 A HA -0.058 4.268 4.320 0.010 0.000 0.219 258 A C 2.364 179.959 177.584 0.019 0.000 1.169 258 A CA 1.671 53.719 52.037 0.019 0.000 0.635 258 A CB -0.484 18.529 19.000 0.023 0.000 0.810 258 A HN 0.211 nan 8.150 nan 0.000 0.446 259 V N -0.398 119.561 119.914 0.075 0.000 2.488 259 V HA -0.176 3.950 4.120 0.010 0.000 0.246 259 V C 2.560 178.692 176.094 0.063 0.000 1.046 259 V CA 1.873 64.236 62.300 0.106 0.000 1.053 259 V CB -0.727 31.267 31.823 0.284 0.000 0.679 259 V HN 0.506 nan 8.190 nan 0.000 0.458 260 R N -0.013 120.532 120.500 0.074 0.000 2.081 260 R HA -0.155 4.191 4.340 0.010 0.000 0.235 260 R C 2.088 178.376 176.300 -0.019 0.000 1.131 260 R CA 1.756 57.886 56.100 0.050 0.000 0.960 260 R CB -0.364 29.971 30.300 0.058 0.000 0.856 260 R HN 0.512 nan 8.270 nan 0.000 0.436 261 D N -0.386 119.995 120.400 -0.032 0.000 2.084 261 D HA -0.123 4.523 4.640 0.010 0.000 0.194 261 D C 1.840 178.065 176.300 -0.125 0.000 0.990 261 D CA 1.594 55.554 54.000 -0.066 0.000 0.826 261 D CB -0.504 40.266 40.800 -0.050 0.000 0.971 261 D HN 0.125 nan 8.370 nan 0.000 0.453 262 T N 1.255 115.719 114.554 -0.151 0.000 2.720 262 T HA -0.119 4.237 4.350 0.010 0.000 0.268 262 T C 2.232 176.709 174.700 -0.373 0.000 1.037 262 T CA 0.679 62.626 62.100 -0.256 0.000 1.144 262 T CB -0.388 68.324 68.868 -0.260 0.000 0.864 262 T HN 0.103 nan 8.240 nan 0.000 0.444 263 L N 0.554 121.586 121.223 -0.319 0.000 2.042 263 L HA -0.124 4.222 4.340 0.010 0.000 0.210 263 L C 2.819 179.500 176.870 -0.315 0.000 1.076 263 L CA 1.470 56.080 54.840 -0.384 0.000 0.749 263 L CB -0.507 41.443 42.059 -0.181 0.000 0.893 263 L HN 0.315 nan 8.230 nan 0.000 0.432 264 E N -0.596 119.489 120.200 -0.190 0.000 2.077 264 E HA -0.200 4.156 4.350 0.010 0.000 0.193 264 E C 2.118 178.608 176.600 -0.183 0.000 0.989 264 E CA 1.826 58.139 56.400 -0.146 0.000 0.800 264 E CB -0.069 29.572 29.700 -0.098 0.000 0.746 264 E HN 0.473 nan 8.360 nan 0.000 0.452 265 T N 1.591 116.017 114.554 -0.213 0.000 2.684 265 T HA -0.150 4.206 4.350 0.010 0.000 0.267 265 T C 1.943 176.469 174.700 -0.290 0.000 1.036 265 T CA 0.929 62.898 62.100 -0.218 0.000 1.148 265 T CB -0.219 68.522 68.868 -0.213 0.000 0.863 265 T HN 0.104 nan 8.240 nan 0.000 0.436 266 L N 0.867 121.804 121.223 -0.477 0.000 2.201 266 L HA 0.005 4.351 4.340 0.010 0.000 0.212 266 L C 1.338 177.910 176.870 -0.497 0.000 1.105 266 L CA 0.561 54.999 54.840 -0.669 0.000 0.775 266 L CB -0.533 40.675 42.059 -1.418 0.000 0.913 266 L HN 0.468 nan 8.230 nan 0.000 0.440 267 N N -0.822 117.661 118.700 -0.362 0.000 2.780 267 N HA -0.175 4.571 4.740 0.010 0.000 0.248 267 N C -0.953 174.586 175.510 0.048 0.000 1.102 267 N CA -0.009 52.962 53.050 -0.131 0.000 0.697 267 N CB -0.447 38.002 38.487 -0.064 0.000 1.028 267 N HN 0.204 nan 8.380 nan 0.000 0.554 268 W N 1.639 122.842 121.300 -0.161 0.000 2.261 268 W HA 0.327 4.993 4.660 0.009 0.000 0.323 268 W C 1.126 177.595 176.519 -0.083 0.000 1.243 268 W CA -0.603 56.650 57.345 -0.153 0.000 1.210 268 W CB -0.042 29.267 29.460 -0.251 0.000 1.149 268 W HN 0.063 nan 8.180 nan 0.000 0.562 269 E N 1.354 121.651 120.200 0.163 0.000 2.351 269 E HA 0.180 4.536 4.350 0.010 0.000 0.266 269 E C -0.824 175.853 176.600 0.127 0.000 1.031 269 E CA -0.072 56.380 56.400 0.087 0.000 0.911 269 E CB 0.741 30.449 29.700 0.013 0.000 0.986 269 E HN 0.116 nan 8.360 nan 0.000 0.446 270 V N 6.631 126.618 119.914 0.122 0.000 2.348 270 V HA 0.100 4.226 4.120 0.010 0.000 0.270 270 V C 0.186 176.339 176.094 0.099 0.000 1.037 270 V CA -0.579 61.822 62.300 0.168 0.000 0.872 270 V CB 0.851 32.806 31.823 0.220 0.000 1.002 270 V HN 0.619 nan 8.190 nan 0.000 0.464 271 L N 9.414 130.685 121.223 0.080 0.000 2.426 271 L HA 0.425 4.771 4.340 0.010 0.000 0.271 271 L C -1.836 175.083 176.870 0.083 0.000 1.169 271 L CA -1.238 53.621 54.840 0.032 0.000 0.836 271 L CB 0.556 42.634 42.059 0.032 0.000 1.112 271 L HN 0.446 nan 8.230 nan 0.000 0.465 272 P HA 0.180 nan 4.420 nan 0.000 0.276 272 P C -1.452 175.939 177.300 0.151 0.000 1.230 272 P CA -0.020 63.123 63.100 0.072 0.000 0.776 272 P CB 0.685 32.389 31.700 0.005 0.000 0.888 273 H N 1.548 120.638 119.070 0.033 0.000 2.658 273 H HA 0.581 5.143 4.556 0.010 0.000 0.337 273 H C -0.471 174.868 175.328 0.019 0.000 1.009 273 H CA -0.650 55.424 56.048 0.043 0.000 1.231 273 H CB 1.252 31.052 29.762 0.062 0.000 1.508 273 H HN 0.514 nan 8.280 nan 0.000 0.517 274 A N 3.548 126.196 122.820 -0.287 0.000 2.587 274 A HA 0.419 4.745 4.320 0.010 0.000 0.233 274 A C 0.408 177.790 177.584 -0.336 0.000 1.049 274 A CA 0.287 52.166 52.037 -0.263 0.000 0.754 274 A CB -0.458 18.433 19.000 -0.182 0.000 0.977 274 A HN 0.949 nan 8.150 nan 0.000 0.509 275 A N 1.913 124.616 122.820 -0.196 0.000 2.491 275 A HA 0.470 4.796 4.320 0.010 0.000 0.261 275 A C -0.023 177.501 177.584 -0.100 0.000 1.101 275 A CA 0.301 52.184 52.037 -0.256 0.000 0.772 275 A CB -0.920 17.976 19.000 -0.174 0.000 1.043 275 A HN 1.539 nan 8.150 nan 0.000 0.501 276 Y N 0.639 120.867 120.300 -0.120 0.000 3.661 276 Y HA -0.201 4.355 4.550 0.010 0.000 0.224 276 Y C 0.812 176.762 175.900 0.083 0.000 1.342 276 Y CA 0.793 58.853 58.100 -0.066 0.000 1.723 276 Y CB -2.002 36.345 38.460 -0.187 0.000 1.546 276 Y HN 0.570 nan 8.280 nan 0.000 0.631 277 S N 0.528 116.301 115.700 0.122 0.000 2.256 277 S HA 0.170 4.646 4.470 0.010 0.000 0.210 277 S C -1.208 173.564 174.600 0.287 0.000 1.329 277 S CA -0.580 57.733 58.200 0.188 0.000 1.267 277 S CB 0.539 63.740 63.200 0.001 0.000 1.086 277 S HN 0.290 nan 8.310 nan 0.000 0.468 278 P HA -0.091 nan 4.420 nan 0.000 0.226 278 P C 0.776 178.257 177.300 0.302 0.000 1.153 278 P CA 0.935 64.188 63.100 0.255 0.000 0.777 278 P CB 0.004 31.801 31.700 0.162 0.000 0.794 279 D N -0.071 120.475 120.400 0.244 0.000 2.371 279 D HA -0.091 4.555 4.640 0.010 0.000 0.221 279 D C 1.474 177.976 176.300 0.336 0.000 0.986 279 D CA 0.606 54.722 54.000 0.192 0.000 0.899 279 D CB -0.754 39.986 40.800 -0.101 0.000 0.902 279 D HN 0.281 nan 8.370 nan 0.000 0.530 280 L N -0.484 121.018 121.223 0.465 0.000 2.858 280 L HA 0.400 4.746 4.340 0.010 0.000 0.251 280 L C 0.544 177.758 176.870 0.573 0.000 1.149 280 L CA -0.350 54.810 54.840 0.534 0.000 0.955 280 L CB 0.598 42.993 42.059 0.560 0.000 1.289 280 L HN -0.059 nan 8.230 nan 0.000 0.542 281 A N 0.526 123.629 122.820 0.471 0.000 2.280 281 A HA 0.527 4.853 4.320 0.010 0.000 0.320 281 A C -1.855 175.643 177.584 -0.144 0.000 1.366 281 A CA -1.296 50.806 52.037 0.109 0.000 0.938 281 A CB 0.416 19.487 19.000 0.119 0.000 1.157 281 A HN -0.074 nan 8.150 nan 0.000 0.536 282 P HA -0.136 nan 4.420 nan 0.000 0.219 282 P C 1.566 178.706 177.300 -0.267 0.000 1.146 282 P CA 1.527 64.150 63.100 -0.795 0.000 0.808 282 P CB 0.273 31.700 31.700 -0.455 0.000 0.779 283 S N -0.740 114.917 115.700 -0.071 0.000 2.399 283 S HA -0.138 4.338 4.470 0.010 0.000 0.231 283 S C 1.416 175.747 174.600 -0.448 0.000 1.022 283 S CA 1.451 59.554 58.200 -0.162 0.000 0.983 283 S CB -0.728 62.300 63.200 -0.286 0.000 0.803 283 S HN 0.260 nan 8.310 nan 0.000 0.480 284 D N 0.466 120.759 120.400 -0.178 0.000 2.320 284 D HA 0.018 4.664 4.640 0.010 0.000 0.228 284 D C 1.879 178.213 176.300 0.056 0.000 0.978 284 D CA 0.932 54.961 54.000 0.049 0.000 0.905 284 D CB -0.538 40.353 40.800 0.152 0.000 1.051 284 D HN 0.659 nan 8.370 nan 0.000 0.471 285 Y N -0.647 119.722 120.300 0.116 0.000 2.509 285 Y HA 0.056 4.612 4.550 0.010 0.000 0.293 285 Y C 2.058 178.047 175.900 0.149 0.000 1.133 285 Y CA 1.108 59.275 58.100 0.112 0.000 1.283 285 Y CB -0.292 38.230 38.460 0.103 0.000 1.001 285 Y HN 0.058 nan 8.280 nan 0.000 0.555 286 H N -0.827 118.092 119.070 -0.251 0.000 2.249 286 H HA 0.111 4.673 4.556 0.010 0.000 0.261 286 H C 1.716 176.997 175.328 -0.079 0.000 0.976 286 H CA 0.702 56.676 56.048 -0.123 0.000 1.322 286 H CB -0.517 29.096 29.762 -0.248 0.000 1.418 286 H HN 0.167 nan 8.280 nan 0.000 0.561 287 L N -0.011 121.129 121.223 -0.138 0.000 1.970 287 L HA -0.115 4.231 4.340 0.010 0.000 0.212 287 L C 1.591 178.512 176.870 0.086 0.000 1.071 287 L CA 1.786 56.546 54.840 -0.133 0.000 0.751 287 L CB -0.703 41.046 42.059 -0.516 0.000 0.889 287 L HN 0.303 nan 8.230 nan 0.000 0.432 288 F N -0.405 119.536 119.950 -0.014 0.000 2.456 288 F HA 0.098 4.631 4.527 0.009 0.000 0.298 288 F C 2.384 178.106 175.800 -0.130 0.000 1.104 288 F CA 0.395 58.347 58.000 -0.081 0.000 1.435 288 F CB -1.626 37.336 39.000 -0.062 0.000 1.078 288 F HN 0.195 nan 8.300 nan 0.000 0.546 289 A N -0.817 122.051 122.820 0.080 0.000 1.854 289 A HA -0.162 4.164 4.320 0.010 0.000 0.214 289 A C 2.492 179.984 177.584 -0.153 0.000 1.192 289 A CA 1.812 53.809 52.037 -0.067 0.000 0.611 289 A CB -1.201 17.821 19.000 0.037 0.000 0.832 289 A HN 0.277 nan 8.150 nan 0.000 0.442 290 S N -0.993 114.739 115.700 0.053 0.000 2.370 290 S HA -0.215 4.261 4.470 0.010 0.000 0.226 290 S C 2.127 176.828 174.600 0.168 0.000 1.033 290 S CA 1.890 60.215 58.200 0.209 0.000 1.011 290 S CB -0.420 63.017 63.200 0.395 0.000 0.852 290 S HN 0.539 nan 8.310 nan 0.000 0.457 291 M N 0.607 120.184 119.600 -0.038 0.000 2.117 291 M HA -0.040 4.446 4.480 0.010 0.000 0.262 291 M C 2.081 178.209 176.300 -0.287 0.000 1.065 291 M CA 1.773 56.761 55.300 -0.521 0.000 1.114 291 M CB -0.779 31.463 32.600 -0.598 0.000 1.361 291 M HN 0.500 nan 8.290 nan 0.000 0.408 292 G N -0.753 107.899 108.800 -0.247 0.000 2.422 292 G HA2 -0.248 3.718 3.960 0.010 0.000 0.218 292 G HA3 -0.248 3.718 3.960 0.010 0.000 0.218 292 G C 1.101 175.913 174.900 -0.146 0.000 1.146 292 G CA 0.903 45.859 45.100 -0.240 0.000 0.769 292 G HN 0.493 nan 8.290 nan 0.000 0.547 293 H N 1.075 120.131 119.070 -0.023 0.000 2.290 293 H HA -0.009 4.553 4.556 0.010 0.000 0.298 293 H C 2.960 178.285 175.328 -0.004 0.000 1.087 293 H CA 1.305 57.353 56.048 -0.001 0.000 1.291 293 H CB -0.945 28.845 29.762 0.046 0.000 1.369 293 H HN 0.368 nan 8.280 nan 0.000 0.492 294 A N 1.032 123.951 122.820 0.164 0.000 1.940 294 A HA -0.109 4.217 4.320 0.010 0.000 0.219 294 A C 2.699 180.271 177.584 -0.020 0.000 1.176 294 A CA 1.252 53.401 52.037 0.187 0.000 0.631 294 A CB -0.929 18.297 19.000 0.378 0.000 0.814 294 A HN 0.315 nan 8.150 nan 0.000 0.446 295 L N -0.941 120.146 121.223 -0.226 0.000 2.291 295 L HA -0.131 4.215 4.340 0.010 0.000 0.214 295 L C 2.992 179.668 176.870 -0.323 0.000 1.120 295 L CA 0.598 55.146 54.840 -0.486 0.000 0.799 295 L CB -0.444 41.360 42.059 -0.426 0.000 0.925 295 L HN 0.464 nan 8.230 nan 0.000 0.446 296 A N -0.059 122.661 122.820 -0.167 0.000 1.883 296 A HA -0.188 4.138 4.320 0.010 0.000 0.217 296 A C 1.995 179.490 177.584 -0.149 0.000 1.186 296 A CA 1.387 53.354 52.037 -0.117 0.000 0.624 296 A CB -0.294 18.689 19.000 -0.029 0.000 0.822 296 A HN 0.318 nan 8.150 nan 0.000 0.444 297 E N 0.553 120.669 120.200 -0.139 0.000 2.515 297 E HA -0.027 4.329 4.350 0.010 0.000 0.201 297 E C 0.076 176.519 176.600 -0.261 0.000 1.071 297 E CA 0.397 56.709 56.400 -0.146 0.000 0.880 297 E CB -0.091 29.567 29.700 -0.070 0.000 0.828 297 E HN 0.567 nan 8.360 nan 0.000 0.540 298 Q N 0.484 120.017 119.800 -0.444 0.000 2.235 298 Q HA 0.331 4.677 4.340 0.010 0.000 0.256 298 Q C 0.047 175.658 176.000 -0.648 0.000 0.951 298 Q CA -0.406 54.949 55.803 -0.748 0.000 0.890 298 Q CB 1.685 29.534 28.738 -1.482 0.000 1.279 298 Q HN -0.086 nan 8.270 nan 0.000 0.444 299 R N 2.446 122.593 120.500 -0.588 0.000 2.513 299 R HA 0.318 4.664 4.340 0.010 0.000 0.283 299 R C -0.768 175.376 176.300 -0.261 0.000 1.535 299 R CA -0.446 55.457 56.100 -0.328 0.000 1.315 299 R CB 0.018 30.221 30.300 -0.162 0.000 1.163 299 R HN 0.391 nan 8.270 nan 0.000 0.573 300 F N 0.762 120.695 119.950 -0.028 0.000 2.518 300 F HA 0.012 4.544 4.527 0.009 0.000 0.359 300 F C 1.810 177.662 175.800 0.087 0.000 1.118 300 F CA -0.113 57.886 58.000 -0.003 0.000 1.287 300 F CB 0.674 39.661 39.000 -0.022 0.000 1.132 300 F HN 0.373 nan 8.300 nan 0.000 0.587 301 D N -0.066 120.474 120.400 0.234 0.000 2.355 301 D HA 0.060 4.706 4.640 0.010 0.000 0.206 301 D C -0.186 176.129 176.300 0.024 0.000 1.010 301 D CA 0.648 54.735 54.000 0.144 0.000 0.875 301 D CB 0.406 41.260 40.800 0.090 0.000 0.966 301 D HN 0.399 nan 8.370 nan 0.000 0.512 302 S N -1.979 113.579 115.700 -0.236 0.000 2.543 302 S HA 0.113 4.589 4.470 0.010 0.000 0.274 302 S C 0.363 174.490 174.600 -0.787 0.000 1.149 302 S CA -0.821 57.062 58.200 -0.529 0.000 0.866 302 S CB 0.245 63.342 63.200 -0.171 0.000 1.111 302 S HN 0.075 nan 8.310 nan 0.000 0.457 303 Y N 2.567 122.166 120.300 -1.169 0.000 2.108 303 Y HA -0.330 4.225 4.550 0.008 0.000 0.274 303 Y C 2.237 177.939 175.900 -0.330 0.000 1.229 303 Y CA 2.843 60.577 58.100 -0.611 0.000 1.129 303 Y CB -0.157 38.128 38.460 -0.292 0.000 0.946 303 Y HN 0.866 nan 8.280 nan 0.000 0.509 304 E N -1.231 118.943 120.200 -0.043 0.000 2.285 304 E HA -0.071 4.285 4.350 0.010 0.000 0.194 304 E C 2.146 178.685 176.600 -0.102 0.000 0.997 304 E CA 1.029 57.413 56.400 -0.026 0.000 0.845 304 E CB -0.542 29.208 29.700 0.083 0.000 0.782 304 E HN 0.470 nan 8.360 nan 0.000 0.491 305 S N 1.472 117.096 115.700 -0.127 0.000 2.356 305 S HA -0.108 4.368 4.470 0.010 0.000 0.223 305 S C 2.315 176.782 174.600 -0.223 0.000 1.032 305 S CA 1.279 59.455 58.200 -0.040 0.000 1.005 305 S CB -0.419 62.844 63.200 0.106 0.000 0.867 305 S HN 0.118 nan 8.310 nan 0.000 0.449 306 V N 2.506 122.030 119.914 -0.650 0.000 2.278 306 V HA -0.248 3.878 4.120 0.010 0.000 0.251 306 V C 2.559 178.400 176.094 -0.421 0.000 1.062 306 V CA 1.839 63.543 62.300 -0.994 0.000 1.038 306 V CB -0.606 30.693 31.823 -0.874 0.000 0.646 306 V HN 0.403 nan 8.190 nan 0.000 0.447 307 K N 0.037 120.242 120.400 -0.324 0.000 2.057 307 K HA -0.192 4.134 4.320 0.010 0.000 0.206 307 K C 2.308 178.920 176.600 0.019 0.000 1.050 307 K CA 1.586 57.801 56.287 -0.119 0.000 0.935 307 K CB -0.152 32.267 32.500 -0.136 0.000 0.715 307 K HN 0.414 nan 8.250 nan 0.000 0.439 308 K N -0.594 119.817 120.400 0.019 0.000 2.002 308 K HA -0.195 4.131 4.320 0.010 0.000 0.209 308 K C 1.963 178.627 176.600 0.106 0.000 1.048 308 K CA 1.746 58.078 56.287 0.075 0.000 0.930 308 K CB -0.367 32.188 32.500 0.092 0.000 0.714 308 K HN 0.202 nan 8.250 nan 0.000 0.438 309 W N 1.309 122.587 121.300 -0.037 0.000 2.338 309 W HA -0.259 4.407 4.660 0.009 0.000 0.304 309 W C 1.587 178.065 176.519 -0.068 0.000 1.212 309 W CA 1.047 58.401 57.345 0.014 0.000 1.264 309 W CB -0.266 29.271 29.460 0.128 0.000 1.142 309 W HN 0.039 nan 8.180 nan 0.000 0.512 310 L N 0.930 122.157 121.223 0.007 0.000 2.012 310 L HA -0.250 4.096 4.340 0.010 0.000 0.210 310 L C 2.125 178.793 176.870 -0.336 0.000 1.073 310 L CA 2.166 56.791 54.840 -0.357 0.000 0.748 310 L CB -1.608 40.264 42.059 -0.311 0.000 0.891 310 L HN 0.007 nan 8.230 nan 0.000 0.431 311 D N -0.495 119.897 120.400 -0.012 0.000 2.123 311 D HA -0.192 4.454 4.640 0.010 0.000 0.196 311 D C 2.001 178.309 176.300 0.014 0.000 0.992 311 D CA 1.302 55.378 54.000 0.127 0.000 0.833 311 D CB 0.048 40.943 40.800 0.159 0.000 0.954 311 D HN 0.510 nan 8.370 nan 0.000 0.455 312 E N -0.214 119.923 120.200 -0.105 0.000 2.072 312 E HA -0.165 4.191 4.350 0.010 0.000 0.191 312 E C 2.162 178.606 176.600 -0.260 0.000 0.985 312 E CA 0.493 56.800 56.400 -0.154 0.000 0.801 312 E CB -0.360 29.237 29.700 -0.172 0.000 0.750 312 E HN 0.360 nan 8.360 nan 0.000 0.452 313 W N 1.367 122.250 121.300 -0.694 0.000 2.333 313 W HA -0.218 4.447 4.660 0.008 0.000 0.316 313 W C 1.973 178.216 176.519 -0.460 0.000 1.215 313 W CA 1.572 58.427 57.345 -0.816 0.000 1.278 313 W CB -0.401 28.159 29.460 -1.501 0.000 1.154 313 W HN -0.071 nan 8.180 nan 0.000 0.486 314 F N 0.533 120.426 119.950 -0.094 0.000 2.202 314 F HA -0.179 4.353 4.527 0.009 0.000 0.301 314 F C 2.451 178.171 175.800 -0.134 0.000 1.082 314 F CA 1.678 59.627 58.000 -0.085 0.000 1.313 314 F CB -1.649 37.385 39.000 0.057 0.000 1.024 314 F HN 0.012 nan 8.300 nan 0.000 0.495 315 A N -0.532 122.309 122.820 0.035 0.000 1.975 315 A HA 0.235 4.561 4.320 0.010 0.000 0.215 315 A C 2.303 179.828 177.584 -0.099 0.000 1.170 315 A CA 1.031 53.072 52.037 0.006 0.000 0.656 315 A CB -0.993 18.015 19.000 0.014 0.000 0.821 315 A HN 0.231 nan 8.150 nan 0.000 0.449 316 A N -0.508 122.167 122.820 -0.241 0.000 2.167 316 A HA 0.090 4.416 4.320 0.010 0.000 0.214 316 A C 0.871 178.226 177.584 -0.380 0.000 1.151 316 A CA 0.332 52.197 52.037 -0.285 0.000 0.735 316 A CB -0.116 18.688 19.000 -0.327 0.000 0.802 316 A HN 0.224 nan 8.150 nan 0.000 0.467 317 K N 2.147 122.240 120.400 -0.512 0.000 2.379 317 K HA 0.078 4.404 4.320 0.010 0.000 0.284 317 K C -0.481 176.010 176.600 -0.182 0.000 1.044 317 K CA -0.273 55.654 56.287 -0.600 0.000 0.974 317 K CB 0.344 32.212 32.500 -1.054 0.000 0.962 317 K HN 0.317 nan 8.250 nan 0.000 0.474 318 D N 2.021 122.339 120.400 -0.138 0.000 2.515 318 D HA -0.114 4.532 4.640 0.010 0.000 0.232 318 D C 0.615 177.040 176.300 0.208 0.000 1.157 318 D CA 0.362 54.381 54.000 0.031 0.000 0.871 318 D CB 0.787 41.602 40.800 0.025 0.000 1.200 318 D HN 0.344 nan 8.370 nan 0.000 0.466 319 D N 2.262 122.795 120.400 0.222 0.000 2.158 319 D HA -0.176 4.470 4.640 0.010 0.000 0.197 319 D C 1.562 178.076 176.300 0.356 0.000 0.995 319 D CA 1.334 55.525 54.000 0.319 0.000 0.846 319 D CB 0.158 41.061 40.800 0.171 0.000 0.941 319 D HN 0.461 nan 8.370 nan 0.000 0.456 320 E N -0.794 119.541 120.200 0.224 0.000 2.285 320 E HA -0.020 4.336 4.350 0.010 0.000 0.194 320 E C 1.604 178.379 176.600 0.292 0.000 0.997 320 E CA -0.015 56.506 56.400 0.201 0.000 0.845 320 E CB -0.281 29.448 29.700 0.047 0.000 0.782 320 E HN 0.342 nan 8.360 nan 0.000 0.491 321 F N -0.174 119.822 119.950 0.077 0.000 2.095 321 F HA -0.296 4.237 4.527 0.011 0.000 0.298 321 F C 1.504 177.361 175.800 0.095 0.000 1.104 321 F CA 1.590 59.595 58.000 0.009 0.000 1.232 321 F CB -0.165 38.657 39.000 -0.297 0.000 0.987 321 F HN 0.059 nan 8.300 nan 0.000 0.475 322 Y N -1.903 118.563 120.300 0.276 0.000 2.314 322 Y HA -0.205 4.351 4.550 0.009 0.000 0.293 322 Y C 2.178 178.229 175.900 0.251 0.000 1.129 322 Y CA 1.445 59.689 58.100 0.240 0.000 1.201 322 Y CB -0.946 37.739 38.460 0.375 0.000 0.999 322 Y HN 0.307 nan 8.280 nan 0.000 0.541 323 W N 1.018 122.454 121.300 0.227 0.000 2.388 323 W HA -0.115 4.551 4.660 0.009 0.000 0.294 323 W C 2.471 179.043 176.519 0.087 0.000 1.212 323 W CA 1.410 58.860 57.345 0.175 0.000 1.271 323 W CB -0.131 29.371 29.460 0.071 0.000 1.126 323 W HN -0.171 nan 8.180 nan 0.000 0.535 324 R N -0.073 120.560 120.500 0.222 0.000 2.090 324 R HA -0.044 4.302 4.340 0.010 0.000 0.228 324 R C 2.502 178.586 176.300 -0.361 0.000 1.110 324 R CA 1.487 57.601 56.100 0.023 0.000 0.973 324 R CB -0.966 29.396 30.300 0.103 0.000 0.869 324 R HN 0.338 nan 8.270 nan 0.000 0.440 325 G N 1.355 109.687 108.800 -0.780 0.000 2.446 325 G HA2 -0.233 3.733 3.960 0.010 0.000 0.217 325 G HA3 -0.233 3.733 3.960 0.010 0.000 0.217 325 G C 1.325 176.011 174.900 -0.357 0.000 1.168 325 G CA 0.627 45.100 45.100 -1.045 0.000 0.771 325 G HN 0.145 nan 8.290 nan 0.000 0.551 326 I N 0.487 120.872 120.570 -0.308 0.000 2.286 326 I HA -0.053 4.123 4.170 0.010 0.000 0.245 326 I C 2.118 177.857 176.117 -0.630 0.000 1.104 326 I CA 1.012 62.041 61.300 -0.451 0.000 1.397 326 I CB -1.259 36.467 38.000 -0.457 0.000 1.072 326 I HN 0.284 nan 8.210 nan 0.000 0.417 327 H N 1.066 119.714 119.070 -0.703 0.000 2.556 327 H HA 0.030 4.591 4.556 0.010 0.000 0.268 327 H C 1.459 176.448 175.328 -0.564 0.000 0.996 327 H CA 0.369 55.938 56.048 -0.798 0.000 1.157 327 H CB 0.306 29.204 29.762 -1.440 0.000 1.355 327 H HN 0.357 nan 8.280 nan 0.000 0.597 328 K N 0.582 120.762 120.400 -0.366 0.000 2.486 328 K HA 0.009 4.335 4.320 0.010 0.000 0.194 328 K C 1.896 178.186 176.600 -0.517 0.000 1.033 328 K CA -0.041 56.053 56.287 -0.322 0.000 1.004 328 K CB 0.292 32.687 32.500 -0.175 0.000 0.798 328 K HN 0.192 nan 8.250 nan 0.000 0.495 329 L N 0.930 121.729 121.223 -0.707 0.000 1.989 329 L HA -0.186 4.160 4.340 0.010 0.000 0.211 329 L C -0.867 175.107 176.870 -1.493 0.000 1.071 329 L CA 1.729 55.878 54.840 -1.151 0.000 0.749 329 L CB -1.102 40.128 42.059 -1.382 0.000 0.890 329 L HN 0.095 nan 8.230 nan 0.000 0.431 330 P HA -0.207 nan 4.420 nan 0.000 0.215 330 P C 1.335 178.373 177.300 -0.437 0.000 1.153 330 P CA 1.283 63.887 63.100 -0.826 0.000 0.853 330 P CB 0.038 31.183 31.700 -0.925 0.000 0.788 331 E N 0.104 120.057 120.200 -0.411 0.000 2.097 331 E HA -0.251 4.105 4.350 0.010 0.000 0.196 331 E C 2.009 178.406 176.600 -0.338 0.000 1.000 331 E CA 1.253 57.481 56.400 -0.286 0.000 0.804 331 E CB -0.123 29.432 29.700 -0.242 0.000 0.740 331 E HN 0.128 nan 8.360 nan 0.000 0.454 332 R N -0.542 119.699 120.500 -0.431 0.000 2.092 332 R HA -0.111 4.235 4.340 0.010 0.000 0.231 332 R C 2.215 178.359 176.300 -0.260 0.000 1.119 332 R CA 1.390 57.248 56.100 -0.403 0.000 0.970 332 R CB -0.292 29.816 30.300 -0.320 0.000 0.864 332 R HN 0.347 nan 8.270 nan 0.000 0.440 333 W N 1.420 122.613 121.300 -0.179 0.000 2.374 333 W HA -0.097 4.569 4.660 0.010 0.000 0.288 333 W C 1.896 178.324 176.519 -0.151 0.000 1.218 333 W CA 0.536 57.814 57.345 -0.110 0.000 1.245 333 W CB -0.678 28.738 29.460 -0.074 0.000 1.126 333 W HN 0.273 nan 8.180 nan 0.000 0.545 334 E N 0.408 120.611 120.200 0.006 0.000 2.072 334 E HA -0.155 4.201 4.350 0.010 0.000 0.190 334 E C 2.034 178.542 176.600 -0.153 0.000 0.982 334 E CA 1.087 57.463 56.400 -0.041 0.000 0.803 334 E CB 0.050 29.725 29.700 -0.041 0.000 0.755 334 E HN 0.131 nan 8.360 nan 0.000 0.453 335 K N 0.067 120.259 120.400 -0.347 0.000 2.103 335 K HA -0.188 4.138 4.320 0.010 0.000 0.207 335 K C 2.346 178.650 176.600 -0.493 0.000 1.048 335 K CA 1.323 57.278 56.287 -0.553 0.000 0.930 335 K CB -0.333 31.516 32.500 -1.085 0.000 0.716 335 K HN 0.235 nan 8.250 nan 0.000 0.444 336 C N 0.454 119.512 119.300 -0.404 0.000 2.466 336 C HA -0.038 4.428 4.460 0.010 0.000 0.278 336 C C 2.528 177.535 174.990 0.029 0.000 1.288 336 C CA 0.296 59.297 59.018 -0.027 0.000 1.722 336 C CB -0.592 27.247 27.740 0.164 0.000 2.017 336 C HN 0.235 nan 8.230 nan 0.000 0.488 337 V N 1.807 121.727 119.914 0.010 0.000 2.287 337 V HA -0.168 3.958 4.120 0.010 0.000 0.248 337 V C 2.932 179.030 176.094 0.006 0.000 1.053 337 V CA 2.363 64.673 62.300 0.017 0.000 1.027 337 V CB -1.354 30.483 31.823 0.023 0.000 0.646 337 V HN 0.677 nan 8.190 nan 0.000 0.447 338 A N -0.781 122.028 122.820 -0.018 0.000 2.015 338 A HA -0.142 4.184 4.320 0.010 0.000 0.219 338 A C 2.268 179.860 177.584 0.013 0.000 1.163 338 A CA 1.804 53.836 52.037 -0.009 0.000 0.646 338 A CB -0.446 18.538 19.000 -0.028 0.000 0.806 338 A HN 0.504 nan 8.150 nan 0.000 0.448 339 S N 0.046 115.765 115.700 0.032 0.000 2.650 339 S HA 0.080 4.556 4.470 0.010 0.000 0.219 339 S C -0.128 174.508 174.600 0.059 0.000 0.960 339 S CA 0.337 58.581 58.200 0.074 0.000 0.925 339 S CB -0.224 63.070 63.200 0.156 0.000 0.775 339 S HN 0.592 nan 8.310 nan 0.000 0.525 340 D N 0.466 120.891 120.400 0.041 0.000 2.772 340 D HA -0.174 4.472 4.640 0.010 0.000 0.233 340 D C 1.023 177.341 176.300 0.031 0.000 1.143 340 D CA 1.093 55.112 54.000 0.031 0.000 0.700 340 D CB -1.607 39.208 40.800 0.024 0.000 1.076 340 D HN 0.637 nan 8.370 nan 0.000 0.430 341 G N -0.859 107.970 108.800 0.048 0.000 2.199 341 G HA2 -0.362 3.604 3.960 0.010 0.000 0.254 341 G HA3 -0.362 3.604 3.960 0.010 0.000 0.254 341 G C 0.534 175.435 174.900 0.003 0.000 0.982 341 G CA 0.755 45.875 45.100 0.034 0.000 0.632 341 G HN 0.488 nan 8.290 nan 0.000 0.529 342 K N -0.488 119.929 120.400 0.029 0.000 2.132 342 K HA 0.445 4.771 4.320 0.010 0.000 0.240 342 K C 0.485 177.110 176.600 0.041 0.000 1.036 342 K CA -0.557 55.717 56.287 -0.021 0.000 0.888 342 K CB 0.458 32.987 32.500 0.049 0.000 1.071 342 K HN 0.253 nan 8.250 nan 0.000 0.502 343 Y N 0.356 120.704 120.300 0.081 0.000 2.511 343 Y HA 0.028 4.584 4.550 0.010 0.000 0.347 343 Y C 0.537 176.457 175.900 0.033 0.000 1.257 343 Y CA -0.243 57.830 58.100 -0.046 0.000 1.469 343 Y CB 0.343 38.752 38.460 -0.086 0.000 1.353 343 Y HN 0.415 nan 8.280 nan 0.000 0.617 344 F N -1.855 118.236 119.950 0.235 0.000 2.726 344 F HA 0.641 5.174 4.527 0.010 0.000 0.324 344 F C -0.900 174.951 175.800 0.086 0.000 1.140 344 F CA -1.328 56.746 58.000 0.123 0.000 0.964 344 F CB 1.383 40.434 39.000 0.085 0.000 1.399 344 F HN 0.347 nan 8.300 nan 0.000 0.491 345 E N 0.000 120.424 120.200 0.374 0.000 2.725 345 E HA 0.000 4.356 4.350 0.010 0.000 0.291 345 E CA 0.000 56.539 56.400 0.231 0.000 0.976 345 E CB 0.000 29.783 29.700 0.138 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440