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 2qrv_1_F DATA FIRST_RESID 178 DATA SEQUENCE MFETVPVWRR QPVRVLSLFE DIKKELTSLG FLEXXXXXGQ LKHVVDVTDT DATA SEQUENCE VRKDVEEWGP FDLVYGATPP LGHTCDRPPS WYLFQFHRLL QYARPKPGSP DATA SEQUENCE RPFFWMFVDN LVLNKEDLDV ASRFLEMEPV TIPDVHGGSX XXXVRVWSNI DATA SEQUENCE PAIRSRHWAL VSEEELSLLA QNKQSSXXXX XXXTKLVKNC FLPLREYFKY DATA SEQUENCE FS 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 178 M HA 0.000 nan 4.480 nan 0.000 0.227 178 M C 0.000 176.091 176.300 -0.349 0.000 1.140 178 M CA 0.000 55.102 55.300 -0.329 0.000 0.988 178 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 179 F N 2.863 122.815 119.950 0.003 0.000 2.404 179 F HA 0.403 4.930 4.527 0.000 0.000 0.358 179 F C 0.884 176.787 175.800 0.173 0.000 1.120 179 F CA -0.555 57.449 58.000 0.006 0.000 1.144 179 F CB 0.970 39.860 39.000 -0.184 0.000 1.133 179 F HN 0.569 nan 8.300 nan 0.000 0.495 180 E N 3.365 123.771 120.200 0.344 0.000 2.366 180 E HA 0.044 4.394 4.350 0.000 0.000 0.266 180 E C -0.186 176.639 176.600 0.376 0.000 1.015 180 E CA -0.633 55.935 56.400 0.279 0.000 0.906 180 E CB 0.746 30.556 29.700 0.183 0.000 0.979 180 E HN 0.641 nan 8.360 nan 0.000 0.443 181 T N 1.038 115.756 114.554 0.273 0.000 2.928 181 T HA 0.178 4.528 4.350 0.000 0.000 0.305 181 T C 0.232 174.966 174.700 0.056 0.000 1.035 181 T CA -0.840 61.312 62.100 0.087 0.000 1.145 181 T CB 0.971 69.791 68.868 -0.080 0.000 0.963 181 T HN 0.182 nan 8.240 nan 0.000 0.545 182 V N 5.150 125.063 119.914 -0.002 0.000 2.547 182 V HA 0.407 4.527 4.120 0.000 0.000 0.299 182 V C -2.090 173.963 176.094 -0.069 0.000 1.040 182 V CA -2.273 60.023 62.300 -0.006 0.000 0.913 182 V CB 1.359 33.213 31.823 0.052 0.000 0.992 182 V HN 0.801 nan 8.190 nan 0.000 0.449 183 P HA 0.058 nan 4.420 nan 0.000 0.268 183 P C 0.818 178.061 177.300 -0.094 0.000 1.205 183 P CA 0.117 63.180 63.100 -0.062 0.000 0.771 183 P CB 0.866 32.499 31.700 -0.111 0.000 0.858 184 V N 4.698 124.662 119.914 0.084 0.000 2.568 184 V HA -0.146 3.975 4.120 0.000 0.000 0.253 184 V C 0.940 177.123 176.094 0.149 0.000 1.072 184 V CA 1.505 63.866 62.300 0.101 0.000 1.084 184 V CB -0.935 30.966 31.823 0.130 0.000 0.676 184 V HN 0.680 nan 8.190 nan 0.000 0.469 185 W N -0.318 120.998 121.300 0.028 0.000 3.292 185 W HA 0.247 4.907 4.660 0.001 0.000 0.263 185 W C 1.283 177.825 176.519 0.038 0.000 1.318 185 W CA -0.330 57.033 57.345 0.030 0.000 1.663 185 W CB -0.881 28.594 29.460 0.025 0.000 1.114 185 W HN 0.229 nan 8.180 nan 0.000 0.706 186 R N 0.900 121.225 120.500 -0.291 0.000 2.531 186 R HA 0.180 4.520 4.340 0.000 0.000 0.316 186 R C 0.045 176.278 176.300 -0.111 0.000 0.955 186 R CA -0.202 55.705 56.100 -0.322 0.000 1.120 186 R CB 0.506 30.449 30.300 -0.596 0.000 1.361 186 R HN 0.166 nan 8.270 nan 0.000 0.534 187 R N 1.396 121.880 120.500 -0.027 0.000 2.254 187 R HA 0.271 4.612 4.340 0.000 0.000 0.318 187 R C -0.234 176.091 176.300 0.041 0.000 1.031 187 R CA -0.328 55.810 56.100 0.063 0.000 0.905 187 R CB 0.989 31.356 30.300 0.113 0.000 1.050 187 R HN -0.131 nan 8.270 nan 0.000 0.456 188 Q N 2.315 122.126 119.800 0.019 0.000 2.194 188 Q HA 0.364 4.705 4.340 0.000 0.000 0.245 188 Q C -2.365 173.607 176.000 -0.047 0.000 0.993 188 Q CA -1.981 53.815 55.803 -0.011 0.000 0.930 188 Q CB 0.513 29.230 28.738 -0.035 0.000 1.238 188 Q HN 0.338 nan 8.270 nan 0.000 0.486 189 P HA -0.041 nan 4.420 nan 0.000 0.268 189 P C -1.043 176.173 177.300 -0.140 0.000 1.205 189 P CA -0.125 63.055 63.100 0.132 0.000 0.771 189 P CB 0.485 32.352 31.700 0.278 0.000 0.858 190 V N 4.736 124.544 119.914 -0.177 0.000 2.614 190 V HA 0.206 4.327 4.120 0.000 0.000 0.291 190 V C 0.204 176.196 176.094 -0.171 0.000 1.049 190 V CA -0.202 61.837 62.300 -0.434 0.000 1.038 190 V CB 0.298 31.956 31.823 -0.275 0.000 0.980 190 V HN 0.378 nan 8.190 nan 0.000 0.481 191 R N 4.538 124.940 120.500 -0.163 0.000 2.198 191 R HA 0.603 4.943 4.340 0.000 0.000 0.339 191 R C -1.065 175.354 176.300 0.199 0.000 1.020 191 R CA -0.213 55.883 56.100 -0.006 0.000 0.864 191 R CB 1.565 31.812 30.300 -0.087 0.000 1.105 191 R HN 0.647 nan 8.270 nan 0.000 0.463 192 V N 4.785 124.843 119.914 0.240 0.000 2.459 192 V HA 0.388 4.508 4.120 0.000 0.000 0.295 192 V C -0.841 175.468 176.094 0.357 0.000 1.029 192 V CA -0.951 61.512 62.300 0.270 0.000 0.874 192 V CB 1.746 33.628 31.823 0.097 0.000 0.985 192 V HN 0.468 nan 8.190 nan 0.000 0.438 193 L N 5.391 126.699 121.223 0.141 0.000 2.294 193 L HA 0.670 5.010 4.340 0.000 0.000 0.283 193 L C 0.250 177.129 176.870 0.014 0.000 1.015 193 L CA 0.201 54.924 54.840 -0.195 0.000 0.831 193 L CB 1.560 42.880 42.059 -1.231 0.000 1.217 193 L HN 0.786 nan 8.230 nan 0.000 0.420 194 S N 5.586 121.369 115.700 0.139 0.000 2.451 194 S HA 0.829 5.299 4.470 0.000 0.000 0.301 194 S C -0.648 174.068 174.600 0.193 0.000 1.116 194 S CA -0.777 57.605 58.200 0.303 0.000 1.093 194 S CB 1.107 64.551 63.200 0.406 0.000 1.017 194 S HN 0.532 nan 8.310 nan 0.000 0.482 195 L N 3.227 124.477 121.223 0.044 0.000 2.365 195 L HA 0.596 4.936 4.340 0.000 0.000 0.273 195 L C -0.017 176.677 176.870 -0.292 0.000 1.000 195 L CA -1.044 53.578 54.840 -0.363 0.000 0.819 195 L CB 0.618 42.140 42.059 -0.895 0.000 1.284 195 L HN 0.998 nan 8.230 nan 0.000 0.418 196 F N -0.624 119.534 119.950 0.347 0.000 2.571 196 F HA -0.245 4.282 4.527 0.001 0.000 0.515 196 F C 0.449 176.515 175.800 0.444 0.000 0.532 196 F CA 0.374 58.628 58.000 0.424 0.000 1.158 196 F CB -0.739 38.572 39.000 0.517 0.000 1.848 196 F HN 0.573 nan 8.300 nan 0.000 0.266 197 E N 1.032 121.636 120.200 0.674 0.000 2.431 197 E HA 0.228 4.578 4.350 0.000 0.000 0.287 197 E C -1.387 175.457 176.600 0.405 0.000 1.032 197 E CA -0.371 56.340 56.400 0.517 0.000 0.839 197 E CB 1.817 31.768 29.700 0.417 0.000 1.218 197 E HN 0.197 nan 8.360 nan 0.000 0.424 198 D N 1.487 121.833 120.400 -0.090 0.000 2.269 198 D HA 0.360 5.000 4.640 0.000 0.000 0.244 198 D C 0.611 176.869 176.300 -0.070 0.000 0.992 198 D CA -0.608 53.309 54.000 -0.137 0.000 0.894 198 D CB 1.563 42.042 40.800 -0.535 0.000 1.248 198 D HN 0.231 nan 8.370 nan 0.000 0.468 199 I N 0.551 121.081 120.570 -0.068 0.000 3.927 199 I HA 0.027 4.197 4.170 0.000 0.000 0.332 199 I C 1.976 178.065 176.117 -0.047 0.000 1.485 199 I CA -0.234 61.016 61.300 -0.084 0.000 1.131 199 I CB -0.605 37.286 38.000 -0.181 0.000 1.092 199 I HN 0.559 nan 8.210 nan 0.000 0.410 200 K N 1.991 122.362 120.400 -0.048 0.000 2.173 200 K HA -0.250 4.070 4.320 0.000 0.000 0.207 200 K C 1.945 178.537 176.600 -0.013 0.000 1.046 200 K CA 1.701 57.973 56.287 -0.026 0.000 0.929 200 K CB 0.291 32.769 32.500 -0.037 0.000 0.720 200 K HN 0.276 nan 8.250 nan 0.000 0.453 201 K N 0.285 120.675 120.400 -0.017 0.000 2.056 201 K HA -0.079 4.242 4.320 0.000 0.000 0.205 201 K C 1.758 178.367 176.600 0.014 0.000 1.035 201 K CA 1.273 57.557 56.287 -0.005 0.000 0.955 201 K CB 0.121 32.614 32.500 -0.011 0.000 0.769 201 K HN 0.005 nan 8.250 nan 0.000 0.447 202 E N 0.959 121.173 120.200 0.024 0.000 2.265 202 E HA -0.166 4.185 4.350 0.000 0.000 0.196 202 E C 1.523 178.183 176.600 0.100 0.000 0.996 202 E CA 0.559 56.993 56.400 0.056 0.000 0.832 202 E CB 0.010 29.752 29.700 0.070 0.000 0.756 202 E HN 0.170 nan 8.360 nan 0.000 0.491 203 L N -0.128 121.141 121.223 0.077 0.000 2.341 203 L HA 0.017 4.358 4.340 0.000 0.000 0.214 203 L C 1.654 178.600 176.870 0.128 0.000 1.115 203 L CA 1.450 56.351 54.840 0.102 0.000 0.820 203 L CB -0.222 41.833 42.059 -0.007 0.000 0.944 203 L HN 0.032 nan 8.230 nan 0.000 0.452 204 T N -1.709 112.890 114.554 0.076 0.000 2.978 204 T HA -0.046 4.305 4.350 0.000 0.000 0.262 204 T C 1.831 176.555 174.700 0.040 0.000 1.063 204 T CA 1.187 63.328 62.100 0.068 0.000 1.140 204 T CB -0.092 68.793 68.868 0.028 0.000 0.886 204 T HN 0.281 nan 8.240 nan 0.000 0.470 205 S N 1.457 117.173 115.700 0.027 0.000 2.493 205 S HA 0.047 4.517 4.470 0.000 0.000 0.243 205 S C 1.385 175.978 174.600 -0.012 0.000 0.991 205 S CA 0.617 58.825 58.200 0.012 0.000 0.957 205 S CB -0.184 63.024 63.200 0.013 0.000 0.756 205 S HN 0.263 nan 8.310 nan 0.000 0.521 206 L N -0.131 121.052 121.223 -0.068 0.000 2.693 206 L HA 0.282 4.622 4.340 0.000 0.000 0.235 206 L C 1.514 178.217 176.870 -0.278 0.000 1.127 206 L CA 0.764 55.458 54.840 -0.243 0.000 0.914 206 L CB -1.069 40.728 42.059 -0.435 0.000 1.193 206 L HN 0.443 nan 8.230 nan 0.000 0.502 207 G N -0.136 108.640 108.800 -0.040 0.000 2.171 207 G HA2 -0.311 3.650 3.960 0.000 0.000 0.238 207 G HA3 -0.311 3.650 3.960 0.000 0.000 0.238 207 G C 0.644 175.721 174.900 0.296 0.000 1.039 207 G CA 0.205 45.396 45.100 0.151 0.000 0.759 207 G HN 0.393 nan 8.290 nan 0.000 0.501 208 F N -1.342 118.808 119.950 0.334 0.000 2.717 208 F HA 0.445 4.973 4.527 0.000 0.000 0.295 208 F C 1.283 177.352 175.800 0.448 0.000 1.117 208 F CA -0.398 57.797 58.000 0.324 0.000 1.361 208 F CB 0.323 39.408 39.000 0.142 0.000 1.112 208 F HN 0.125 nan 8.300 nan 0.000 0.594 209 L N -0.439 121.049 121.223 0.441 0.000 2.256 209 L HA 0.457 4.797 4.340 0.000 0.000 0.261 209 L C -0.285 176.418 176.870 -0.277 0.000 1.022 209 L CA -0.784 54.110 54.840 0.091 0.000 0.828 209 L CB 1.668 43.757 42.059 0.051 0.000 1.374 209 L HN 0.024 nan 8.230 nan 0.000 0.436 217 Q N -0.936 118.852 119.800 -0.019 0.000 2.369 217 Q HA 0.037 4.377 4.340 0.000 0.000 0.206 217 Q C 1.021 177.045 176.000 0.040 0.000 0.963 217 Q CA 0.494 56.293 55.803 -0.008 0.000 0.894 217 Q CB 0.255 28.990 28.738 -0.005 0.000 0.965 217 Q HN 0.469 nan 8.270 nan 0.000 0.475 218 L N 1.211 122.466 121.223 0.053 0.000 2.296 218 L HA 0.369 4.709 4.340 0.000 0.000 0.286 218 L C -0.632 176.303 176.870 0.107 0.000 1.023 218 L CA -0.659 54.244 54.840 0.106 0.000 0.812 218 L CB 1.050 43.153 42.059 0.074 0.000 1.223 218 L HN -0.290 nan 8.230 nan 0.000 0.421 219 K N 3.330 123.841 120.400 0.184 0.000 2.265 219 K HA 0.350 4.670 4.320 0.000 0.000 0.267 219 K C -1.279 175.372 176.600 0.086 0.000 0.994 219 K CA -0.342 56.001 56.287 0.093 0.000 0.860 219 K CB 0.694 33.295 32.500 0.168 0.000 1.099 219 K HN 0.660 nan 8.250 nan 0.000 0.448 220 H N 2.216 121.243 119.070 -0.071 0.000 2.492 220 H HA 0.701 5.257 4.556 0.000 0.000 0.345 220 H C -1.391 173.888 175.328 -0.082 0.000 1.136 220 H CA -0.693 55.335 56.048 -0.034 0.000 1.202 220 H CB 1.187 30.959 29.762 0.015 0.000 1.524 220 H HN 0.279 nan 8.280 nan 0.000 0.506 221 V N 5.753 125.279 119.914 -0.648 0.000 2.808 221 V HA 0.177 4.297 4.120 0.000 0.000 0.308 221 V C 0.240 176.090 176.094 -0.408 0.000 1.099 221 V CA -0.662 61.380 62.300 -0.429 0.000 0.920 221 V CB 1.446 33.173 31.823 -0.159 0.000 1.014 221 V HN 0.741 nan 8.190 nan 0.000 0.425 222 V N 1.456 121.279 119.914 -0.152 0.000 2.465 222 V HA 0.103 4.224 4.120 0.000 0.000 0.230 222 V C 0.605 176.907 176.094 0.347 0.000 1.084 222 V CA 1.039 63.410 62.300 0.120 0.000 1.092 222 V CB 0.050 31.959 31.823 0.143 0.000 0.730 222 V HN 0.988 nan 8.190 nan 0.000 0.491 223 D N 0.464 121.033 120.400 0.282 0.000 2.313 223 D HA 0.241 4.881 4.640 0.000 0.000 0.239 223 D C 0.496 177.014 176.300 0.364 0.000 1.142 223 D CA 0.084 54.306 54.000 0.370 0.000 0.847 223 D CB 1.597 42.529 40.800 0.220 0.000 1.082 223 D HN 0.156 nan 8.370 nan 0.000 0.480 224 V N 1.338 121.529 119.914 0.462 0.000 3.542 224 V HA 0.093 4.213 4.120 0.000 0.000 0.296 224 V C 1.578 177.825 176.094 0.255 0.000 1.364 224 V CA 0.313 62.795 62.300 0.304 0.000 1.118 224 V CB -0.521 31.434 31.823 0.221 0.000 0.972 224 V HN 0.509 nan 8.190 nan 0.000 0.430 225 T N 1.520 116.283 114.554 0.347 0.000 2.594 225 T HA -0.280 4.071 4.350 0.000 0.000 0.266 225 T C 1.374 176.177 174.700 0.171 0.000 1.070 225 T CA 2.678 64.950 62.100 0.286 0.000 1.166 225 T CB -0.435 68.591 68.868 0.264 0.000 0.862 225 T HN 0.683 nan 8.240 nan 0.000 0.436 226 D N 0.629 121.119 120.400 0.150 0.000 2.339 226 D HA 0.050 4.690 4.640 0.000 0.000 0.217 226 D C 0.298 176.648 176.300 0.084 0.000 1.050 226 D CA 0.237 54.298 54.000 0.103 0.000 0.856 226 D CB -0.032 40.822 40.800 0.091 0.000 0.922 226 D HN 0.306 nan 8.370 nan 0.000 0.518 227 T N 1.822 116.445 114.554 0.114 0.000 2.829 227 T HA 0.132 4.482 4.350 0.000 0.000 0.293 227 T C 0.629 175.334 174.700 0.008 0.000 0.970 227 T CA -0.017 62.124 62.100 0.068 0.000 1.168 227 T CB 1.260 70.212 68.868 0.141 0.000 0.911 227 T HN -0.208 nan 8.240 nan 0.000 0.535 228 V N 4.260 124.098 119.914 -0.127 0.000 3.234 228 V HA 0.379 4.500 4.120 0.000 0.000 0.317 228 V C 1.841 177.612 176.094 -0.537 0.000 1.081 228 V CA -0.932 61.228 62.300 -0.234 0.000 1.037 228 V CB 1.329 33.024 31.823 -0.212 0.000 1.148 228 V HN 0.788 nan 8.190 nan 0.000 0.453 229 R N 0.212 120.156 120.500 -0.926 0.000 2.083 229 R HA -0.176 4.165 4.340 0.000 0.000 0.237 229 R C 1.952 177.860 176.300 -0.653 0.000 1.137 229 R CA 1.832 57.155 56.100 -1.296 0.000 0.951 229 R CB -0.189 29.421 30.300 -1.150 0.000 0.851 229 R HN 0.621 nan 8.270 nan 0.000 0.434 230 K N 0.828 120.949 120.400 -0.464 0.000 2.074 230 K HA -0.155 4.166 4.320 0.000 0.000 0.209 230 K C 1.531 177.878 176.600 -0.422 0.000 1.048 230 K CA 2.114 58.194 56.287 -0.345 0.000 0.926 230 K CB -0.473 31.875 32.500 -0.254 0.000 0.713 230 K HN 0.329 nan 8.250 nan 0.000 0.444 231 D N -0.259 119.807 120.400 -0.556 0.000 2.120 231 D HA -0.164 4.476 4.640 0.000 0.000 0.191 231 D C 1.779 177.318 176.300 -1.268 0.000 0.994 231 D CA 1.470 54.887 54.000 -0.972 0.000 0.838 231 D CB -0.567 39.606 40.800 -1.044 0.000 0.976 231 D HN -0.112 nan 8.370 nan 0.000 0.447 232 V N 0.801 120.186 119.914 -0.881 0.000 2.636 232 V HA -0.258 3.862 4.120 0.000 0.000 0.258 232 V C 1.975 178.065 176.094 -0.007 0.000 1.092 232 V CA 1.798 63.924 62.300 -0.290 0.000 1.110 232 V CB -0.619 31.186 31.823 -0.031 0.000 0.685 232 V HN 0.267 nan 8.190 nan 0.000 0.481 233 E N 0.376 120.469 120.200 -0.179 0.000 2.057 233 E HA -0.143 4.207 4.350 0.000 0.000 0.190 233 E C 2.144 178.705 176.600 -0.064 0.000 0.969 233 E CA 0.894 57.247 56.400 -0.079 0.000 0.812 233 E CB -0.176 29.445 29.700 -0.132 0.000 0.777 233 E HN 0.851 nan 8.360 nan 0.000 0.455 234 E N 0.617 120.734 120.200 -0.138 0.000 2.472 234 E HA -0.157 4.193 4.350 0.000 0.000 0.200 234 E C 0.674 177.338 176.600 0.107 0.000 1.046 234 E CA 0.382 56.751 56.400 -0.050 0.000 0.871 234 E CB -0.150 29.507 29.700 -0.072 0.000 0.806 234 E HN 0.278 nan 8.360 nan 0.000 0.533 235 W N 2.318 123.627 121.300 0.015 0.000 3.468 235 W HA 0.377 5.037 4.660 0.000 0.000 0.352 235 W C 0.779 177.166 176.519 -0.219 0.000 1.212 235 W CA 0.351 57.704 57.345 0.014 0.000 1.770 235 W CB -0.853 28.744 29.460 0.229 0.000 1.005 235 W HN 0.218 nan 8.180 nan 0.000 0.766 236 G N 1.309 110.092 108.800 -0.029 0.000 2.880 236 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 236 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 236 G C -2.506 172.136 174.900 -0.429 0.000 1.505 236 G CA -1.406 43.574 45.100 -0.200 0.000 1.057 236 G HN -0.101 nan 8.290 nan 0.000 0.599 237 P HA 0.346 nan 4.420 nan 0.000 0.267 237 P C -0.063 177.037 177.300 -0.334 0.000 1.195 237 P CA 0.461 63.449 63.100 -0.186 0.000 0.773 237 P CB 0.191 31.840 31.700 -0.084 0.000 0.837 238 F N 0.525 120.568 119.950 0.155 0.000 2.577 238 F HA 0.286 4.813 4.527 0.001 0.000 0.318 238 F C 0.809 176.801 175.800 0.319 0.000 1.065 238 F CA -0.102 58.024 58.000 0.210 0.000 0.929 238 F CB 1.795 40.959 39.000 0.274 0.000 1.237 238 F HN 0.228 nan 8.300 nan 0.000 0.468 239 D N 0.717 121.367 120.400 0.417 0.000 2.454 239 D HA 0.190 4.830 4.640 0.000 0.000 0.219 239 D C -0.724 175.739 176.300 0.273 0.000 1.081 239 D CA 0.324 54.557 54.000 0.388 0.000 0.867 239 D CB 0.948 41.848 40.800 0.167 0.000 1.054 239 D HN 0.123 nan 8.370 nan 0.000 0.500 240 L N 1.214 122.572 121.223 0.224 0.000 2.441 240 L HA 0.461 4.801 4.340 0.000 0.000 0.270 240 L C -1.713 175.241 176.870 0.139 0.000 0.973 240 L CA -0.919 53.990 54.840 0.115 0.000 0.842 240 L CB 2.013 44.124 42.059 0.086 0.000 1.239 240 L HN -0.248 nan 8.230 nan 0.000 0.406 241 V N 5.476 125.464 119.914 0.123 0.000 2.370 241 V HA 0.433 4.554 4.120 0.000 0.000 0.283 241 V C -0.919 175.429 176.094 0.423 0.000 1.023 241 V CA -0.564 61.836 62.300 0.166 0.000 0.857 241 V CB 1.095 32.968 31.823 0.082 0.000 0.985 241 V HN 0.709 nan 8.190 nan 0.000 0.443 242 Y N 3.272 123.749 120.300 0.295 0.000 2.446 242 Y HA 0.857 5.408 4.550 0.001 0.000 0.345 242 Y C 0.167 176.343 175.900 0.461 0.000 0.984 242 Y CA -0.399 57.956 58.100 0.425 0.000 1.058 242 Y CB 2.318 40.954 38.460 0.293 0.000 1.220 242 Y HN 0.758 nan 8.280 nan 0.000 0.455 243 G N 2.205 110.739 108.800 -0.442 0.000 2.742 243 G HA2 0.750 4.710 3.960 0.000 0.000 0.296 243 G HA3 0.750 4.710 3.960 0.000 0.000 0.296 243 G C -2.250 172.375 174.900 -0.457 0.000 1.436 243 G CA -0.370 44.605 45.100 -0.209 0.000 0.928 243 G HN 1.090 nan 8.290 nan 0.000 0.520 244 A N 0.500 123.321 122.820 0.003 0.000 2.589 244 A HA 0.892 5.213 4.320 0.000 0.000 0.296 244 A C 0.163 177.807 177.584 0.100 0.000 1.062 244 A CA 0.024 51.962 52.037 -0.166 0.000 0.686 244 A CB 1.080 20.030 19.000 -0.083 0.000 1.282 244 A HN 2.031 nan 8.150 nan 0.000 0.404 245 T N 0.309 114.750 114.554 -0.188 0.000 2.900 245 T HA 0.520 4.870 4.350 0.000 0.000 0.307 245 T C -2.407 172.157 174.700 -0.226 0.000 1.065 245 T CA -0.887 61.042 62.100 -0.285 0.000 1.105 245 T CB 0.022 68.715 68.868 -0.293 0.000 0.979 245 T HN 0.324 nan 8.240 nan 0.000 0.544 246 P HA 0.281 nan 4.420 nan 0.000 0.268 246 P C -2.359 174.875 177.300 -0.111 0.000 1.205 246 P CA -1.129 61.870 63.100 -0.169 0.000 0.771 246 P CB -0.533 31.037 31.700 -0.217 0.000 0.858 247 P HA 0.014 nan 4.420 nan 0.000 0.268 247 P C -0.202 177.075 177.300 -0.038 0.000 1.208 247 P CA 0.085 63.168 63.100 -0.029 0.000 0.777 247 P CB 0.307 32.006 31.700 -0.002 0.000 0.875 248 L N 2.205 123.408 121.223 -0.034 0.000 2.698 248 L HA 0.156 4.496 4.340 0.000 0.000 0.272 248 L C 1.466 178.324 176.870 -0.021 0.000 1.154 248 L CA 1.163 55.984 54.840 -0.030 0.000 0.964 248 L CB -0.952 41.092 42.059 -0.025 0.000 1.272 248 L HN 0.803 nan 8.230 nan 0.000 0.483 249 G N 0.524 109.312 108.800 -0.021 0.000 4.080 249 G HA2 0.136 4.096 3.960 0.000 0.000 0.219 249 G HA3 0.136 4.096 3.960 0.000 0.000 0.219 249 G C 0.382 175.274 174.900 -0.012 0.000 0.843 249 G CA 0.360 45.452 45.100 -0.013 0.000 0.856 249 G HN 1.045 nan 8.290 nan 0.000 0.616 250 H N -1.116 117.943 119.070 -0.019 0.000 2.973 250 H HA 0.198 4.754 4.556 0.000 0.000 0.285 250 H C 2.349 177.673 175.328 -0.005 0.000 1.277 250 H CA 2.119 58.158 56.048 -0.015 0.000 1.137 250 H CB -2.507 27.249 29.762 -0.010 0.000 1.326 250 H HN 1.954 nan 8.280 nan 0.000 0.398 251 T N -2.209 112.344 114.554 -0.002 0.000 2.792 251 T HA 0.283 4.634 4.350 0.000 0.000 0.268 251 T C 2.469 177.182 174.700 0.022 0.000 1.059 251 T CA 3.482 65.591 62.100 0.014 0.000 1.136 251 T CB -0.767 68.115 68.868 0.024 0.000 0.846 251 T HN 2.393 nan 8.240 nan 0.000 0.489 252 C N -0.351 118.962 119.300 0.021 0.000 3.080 252 C HA 0.808 5.268 4.460 0.000 0.000 0.307 252 C C -0.035 174.955 174.990 0.001 0.000 1.311 252 C CA -0.174 58.856 59.018 0.020 0.000 1.533 252 C CB 0.863 28.636 27.740 0.055 0.000 1.970 252 C HN 0.635 nan 8.230 nan 0.000 0.467 253 D N 0.127 120.504 120.400 -0.039 0.000 2.392 253 D HA 0.957 5.597 4.640 0.000 0.000 0.228 253 D C -0.184 176.030 176.300 -0.142 0.000 1.074 253 D CA 0.648 54.612 54.000 -0.061 0.000 0.838 253 D CB 0.848 41.614 40.800 -0.058 0.000 1.067 253 D HN 2.111 nan 8.370 nan 0.000 0.511 254 R N 2.313 122.742 120.500 -0.119 0.000 3.958 254 R HA 0.584 4.925 4.340 0.000 0.000 0.304 254 R C -3.252 173.027 176.300 -0.035 0.000 1.016 254 R CA -0.964 54.974 56.100 -0.270 0.000 1.222 254 R CB -1.196 28.650 30.300 -0.756 0.000 1.304 254 R HN 0.516 nan 8.270 nan 0.000 0.462 255 P HA -0.026 nan 4.420 nan 0.000 0.260 255 P C -1.785 175.644 177.300 0.216 0.000 1.147 255 P CA -0.339 62.816 63.100 0.091 0.000 0.758 255 P CB 0.715 32.460 31.700 0.076 0.000 0.744 256 P HA -0.346 nan 4.420 nan 0.000 0.218 256 P C 1.424 178.884 177.300 0.267 0.000 1.132 256 P CA 2.238 65.478 63.100 0.233 0.000 0.968 256 P CB -0.322 31.423 31.700 0.075 0.000 0.783 257 S N -2.027 113.695 115.700 0.037 0.000 2.406 257 S HA -0.311 4.159 4.470 0.000 0.000 0.242 257 S C 1.534 176.014 174.600 -0.200 0.000 1.079 257 S CA 1.799 59.839 58.200 -0.268 0.000 1.133 257 S CB -1.869 61.161 63.200 -0.283 0.000 1.005 257 S HN 0.322 nan 8.310 nan 0.000 0.443 258 W N 1.729 122.952 121.300 -0.128 0.000 2.262 258 W HA -0.377 4.283 4.660 0.000 0.000 0.331 258 W C 1.958 178.308 176.519 -0.281 0.000 1.315 258 W CA 2.206 59.453 57.345 -0.164 0.000 1.302 258 W CB -0.870 28.395 29.460 -0.326 0.000 1.128 258 W HN 0.390 nan 8.180 nan 0.000 0.482 259 Y N -0.359 119.981 120.300 0.067 0.000 2.128 259 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 259 Y C 2.359 178.172 175.900 -0.144 0.000 1.154 259 Y CA 1.681 59.629 58.100 -0.253 0.000 1.149 259 Y CB -1.703 36.700 38.460 -0.094 0.000 0.976 259 Y HN 0.112 nan 8.280 nan 0.000 0.505 260 L N -0.695 120.426 121.223 -0.171 0.000 1.976 260 L HA -0.168 4.173 4.340 0.000 0.000 0.209 260 L C 2.145 178.842 176.870 -0.289 0.000 1.071 260 L CA 1.671 56.139 54.840 -0.619 0.000 0.746 260 L CB -0.974 40.636 42.059 -0.748 0.000 0.890 260 L HN 0.188 nan 8.230 nan 0.000 0.432 261 F N -0.560 119.277 119.950 -0.188 0.000 2.043 261 F HA -0.323 4.204 4.527 0.000 0.000 0.297 261 F C 2.738 178.448 175.800 -0.152 0.000 1.121 261 F CA 1.145 59.077 58.000 -0.113 0.000 1.199 261 F CB -0.613 38.297 39.000 -0.150 0.000 0.968 261 F HN 0.186 nan 8.300 nan 0.000 0.478 262 Q N 0.004 119.705 119.800 -0.165 0.000 2.133 262 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 262 Q C 2.060 178.027 176.000 -0.055 0.000 0.991 262 Q CA 1.912 57.544 55.803 -0.285 0.000 0.867 262 Q CB -1.170 27.123 28.738 -0.741 0.000 0.911 262 Q HN 0.491 nan 8.270 nan 0.000 0.417 263 F N 0.945 120.873 119.950 -0.037 0.000 2.095 263 F HA -0.266 4.261 4.527 0.000 0.000 0.298 263 F C 2.438 178.145 175.800 -0.156 0.000 1.104 263 F CA 2.097 60.048 58.000 -0.081 0.000 1.232 263 F CB -0.396 38.507 39.000 -0.163 0.000 0.987 263 F HN 0.217 nan 8.300 nan 0.000 0.475 264 H N 0.235 119.235 119.070 -0.116 0.000 2.422 264 H HA -0.125 4.431 4.556 0.001 0.000 0.298 264 H C 2.463 177.567 175.328 -0.373 0.000 1.098 264 H CA 2.124 58.036 56.048 -0.226 0.000 1.315 264 H CB -0.306 29.458 29.762 0.004 0.000 1.382 264 H HN 0.309 nan 8.280 nan 0.000 0.523 265 R N -0.134 120.113 120.500 -0.421 0.000 2.082 265 R HA -0.077 4.263 4.340 0.000 0.000 0.228 265 R C 2.450 178.196 176.300 -0.923 0.000 1.140 265 R CA 1.931 57.635 56.100 -0.659 0.000 0.920 265 R CB -0.357 29.665 30.300 -0.464 0.000 0.828 265 R HN 0.367 nan 8.270 nan 0.000 0.430 266 L N 1.203 122.040 121.223 -0.644 0.000 2.083 266 L HA -0.182 4.158 4.340 0.000 0.000 0.209 266 L C 2.591 179.205 176.870 -0.427 0.000 1.083 266 L CA 0.657 55.226 54.840 -0.452 0.000 0.752 266 L CB -0.803 41.117 42.059 -0.232 0.000 0.899 266 L HN 0.395 nan 8.230 nan 0.000 0.433 267 L N 0.247 121.110 121.223 -0.600 0.000 2.081 267 L HA -0.276 4.064 4.340 0.000 0.000 0.212 267 L C 2.430 179.107 176.870 -0.322 0.000 1.080 267 L CA 2.032 56.546 54.840 -0.542 0.000 0.754 267 L CB -0.500 41.053 42.059 -0.843 0.000 0.893 267 L HN 0.361 nan 8.230 nan 0.000 0.433 268 Q N -0.878 118.649 119.800 -0.454 0.000 2.083 268 Q HA -0.139 4.201 4.340 0.000 0.000 0.198 268 Q C 2.040 177.948 176.000 -0.154 0.000 0.969 268 Q CA 1.721 57.314 55.803 -0.351 0.000 0.838 268 Q CB -0.440 27.998 28.738 -0.499 0.000 0.900 268 Q HN 0.635 nan 8.270 nan 0.000 0.436 269 Y N -0.988 119.188 120.300 -0.206 0.000 2.333 269 Y HA -0.196 4.354 4.550 0.001 0.000 0.290 269 Y C 1.974 177.810 175.900 -0.107 0.000 1.144 269 Y CA 0.240 58.244 58.100 -0.159 0.000 1.228 269 Y CB 0.020 38.383 38.460 -0.161 0.000 0.985 269 Y HN 0.181 nan 8.280 nan 0.000 0.542 270 A N -0.044 122.822 122.820 0.076 0.000 2.169 270 A HA 0.023 4.344 4.320 0.000 0.000 0.212 270 A C 1.130 178.666 177.584 -0.081 0.000 1.153 270 A CA -0.112 52.001 52.037 0.126 0.000 0.756 270 A CB -0.130 18.982 19.000 0.186 0.000 0.813 270 A HN 0.082 nan 8.150 nan 0.000 0.471 271 R N 0.435 120.776 120.500 -0.265 0.000 2.811 271 R HA 0.194 4.534 4.340 0.000 0.000 0.265 271 R C -2.186 173.811 176.300 -0.506 0.000 1.026 271 R CA -0.859 54.838 56.100 -0.672 0.000 1.142 271 R CB -0.493 29.589 30.300 -0.363 0.000 1.027 271 R HN 0.202 nan 8.270 nan 0.000 0.465 272 P HA 0.163 nan 4.420 nan 0.000 0.329 272 P C -0.330 176.870 177.300 -0.168 0.000 1.319 272 P CA -0.328 62.604 63.100 -0.280 0.000 0.742 272 P CB 0.489 32.052 31.700 -0.228 0.000 1.564 273 K N 0.185 120.524 120.400 -0.102 0.000 2.209 273 K HA 0.270 4.590 4.320 0.000 0.000 0.238 273 K C -1.542 175.026 176.600 -0.053 0.000 1.028 273 K CA -1.744 54.501 56.287 -0.070 0.000 0.935 273 K CB -0.963 31.507 32.500 -0.049 0.000 1.162 273 K HN 0.263 nan 8.250 nan 0.000 0.485 274 P HA -0.110 nan 4.420 nan 0.000 0.216 274 P C 0.605 177.899 177.300 -0.010 0.000 1.153 274 P CA 1.095 64.181 63.100 -0.024 0.000 0.848 274 P CB -0.041 31.646 31.700 -0.023 0.000 0.787 275 G N 1.496 110.291 108.800 -0.009 0.000 2.916 275 G HA2 0.184 4.144 3.960 0.000 0.000 0.280 275 G HA3 0.184 4.144 3.960 0.000 0.000 0.280 275 G C 0.244 175.150 174.900 0.010 0.000 0.758 275 G CA -0.182 44.920 45.100 0.003 0.000 1.993 275 G HN 0.324 nan 8.290 nan 0.000 0.564 276 S N 2.642 118.356 115.700 0.023 0.000 3.452 276 S HA -0.022 4.448 4.470 0.000 0.000 0.410 276 S C -0.680 173.949 174.600 0.049 0.000 1.076 276 S CA -0.479 57.746 58.200 0.042 0.000 1.538 276 S CB 0.643 63.895 63.200 0.087 0.000 1.006 276 S HN 0.377 nan 8.310 nan 0.000 0.576 277 P HA 0.028 nan 4.420 nan 0.000 0.205 277 P C 1.134 178.471 177.300 0.061 0.000 1.181 277 P CA 1.996 65.117 63.100 0.036 0.000 0.933 277 P CB 0.001 31.714 31.700 0.021 0.000 0.775 278 R N -0.938 119.609 120.500 0.078 0.000 3.151 278 R HA 0.604 4.944 4.340 0.000 0.000 0.231 278 R C -2.632 173.724 176.300 0.093 0.000 1.511 278 R CA -1.369 54.796 56.100 0.109 0.000 1.047 278 R CB -1.632 nan 30.300 nan 0.000 1.565 278 R HN 0.055 nan 8.270 nan 0.000 0.513 279 P HA 0.311 nan 4.420 nan 0.000 0.271 279 P C -1.452 175.755 177.300 -0.154 0.000 1.220 279 P CA 0.080 63.023 63.100 -0.261 0.000 0.768 279 P CB 0.190 31.835 31.700 -0.092 0.000 0.848 280 F N 5.039 124.479 119.950 -0.851 0.000 2.477 280 F HA 0.592 5.119 4.527 0.000 0.000 0.335 280 F C -1.459 173.941 175.800 -0.666 0.000 1.130 280 F CA -0.946 56.834 58.000 -0.366 0.000 0.948 280 F CB 0.599 39.551 39.000 -0.081 0.000 1.154 280 F HN 0.126 nan 8.300 nan 0.000 0.439 281 F N 5.760 125.251 119.950 -0.766 0.000 2.551 281 F HA 0.573 5.100 4.527 0.000 0.000 0.316 281 F C -0.857 174.670 175.800 -0.455 0.000 1.089 281 F CA -1.252 56.418 58.000 -0.549 0.000 0.915 281 F CB 1.446 40.211 39.000 -0.392 0.000 1.186 281 F HN 0.510 nan 8.300 nan 0.000 0.456 282 W N 2.798 124.094 121.300 -0.007 0.000 3.031 282 W HA 0.828 5.488 4.660 0.000 0.000 0.337 282 W C -1.995 174.740 176.519 0.359 0.000 1.187 282 W CA -1.391 56.041 57.345 0.145 0.000 1.166 282 W CB 1.927 31.471 29.460 0.139 0.000 1.437 282 W HN 0.662 nan 8.180 nan 0.000 0.551 283 M N 3.501 123.534 119.600 0.723 0.000 2.294 283 M HA 0.464 4.945 4.480 0.000 0.000 0.280 283 M C -2.636 173.929 176.300 0.441 0.000 1.085 283 M CA -0.422 55.201 55.300 0.537 0.000 0.969 283 M CB 2.504 35.401 32.600 0.494 0.000 1.770 283 M HN 0.460 nan 8.290 nan 0.000 0.485 284 F N 5.764 125.792 119.950 0.130 0.000 2.477 284 F HA 0.749 5.276 4.527 0.000 0.000 0.335 284 F C -1.701 174.152 175.800 0.088 0.000 1.130 284 F CA -0.554 57.265 58.000 -0.301 0.000 0.948 284 F CB 1.390 40.007 39.000 -0.640 0.000 1.154 284 F HN 0.285 nan 8.300 nan 0.000 0.439 285 V N 4.754 124.308 119.914 -0.601 0.000 2.513 285 V HA 0.352 4.473 4.120 0.000 0.000 0.299 285 V C -1.057 174.688 176.094 -0.581 0.000 1.035 285 V CA -0.799 61.289 62.300 -0.353 0.000 0.889 285 V CB 1.862 33.645 31.823 -0.066 0.000 0.988 285 V HN 0.736 nan 8.190 nan 0.000 0.440 286 D N 2.458 122.708 120.400 -0.249 0.000 2.408 286 D HA 0.257 4.897 4.640 0.000 0.000 0.243 286 D C -0.008 176.238 176.300 -0.090 0.000 1.075 286 D CA -0.492 53.413 54.000 -0.158 0.000 0.832 286 D CB 1.221 42.099 40.800 0.130 0.000 1.162 286 D HN 0.511 nan 8.370 nan 0.000 0.515 287 N N 4.765 123.407 118.700 -0.096 0.000 3.259 287 N HA 0.112 4.852 4.740 0.000 0.000 0.308 287 N C -0.245 175.237 175.510 -0.047 0.000 1.334 287 N CA -0.236 52.775 53.050 -0.065 0.000 1.202 287 N CB -0.684 37.766 38.487 -0.061 0.000 1.485 287 N HN 0.605 nan 8.380 nan 0.000 0.549 288 L N -0.685 120.520 121.223 -0.030 0.000 3.762 288 L HA -0.234 4.107 4.340 0.000 0.000 0.460 288 L C 0.382 177.244 176.870 -0.014 0.000 1.255 288 L CA 0.004 54.836 54.840 -0.013 0.000 0.783 288 L CB -1.977 40.071 42.059 -0.019 0.000 1.600 288 L HN 0.259 nan 8.230 nan 0.000 0.862 289 V N -0.028 119.878 119.914 -0.013 0.000 3.451 289 V HA 0.314 4.435 4.120 0.000 0.000 0.288 289 V C 0.859 176.953 176.094 -0.000 0.000 1.502 289 V CA 0.204 62.490 62.300 -0.024 0.000 1.026 289 V CB 0.630 32.410 31.823 -0.072 0.000 0.840 289 V HN 0.337 nan 8.190 nan 0.000 0.437 290 L N 2.179 123.421 121.223 0.031 0.000 2.289 290 L HA 0.502 4.842 4.340 0.000 0.000 0.285 290 L C 0.269 177.166 176.870 0.046 0.000 1.049 290 L CA -0.522 54.344 54.840 0.043 0.000 0.804 290 L CB 1.219 43.324 42.059 0.076 0.000 1.195 290 L HN 0.250 nan 8.230 nan 0.000 0.428 291 N N 1.748 120.466 118.700 0.029 0.000 2.207 291 N HA -0.054 4.687 4.740 0.000 0.000 0.223 291 N C 0.866 176.401 175.510 0.043 0.000 1.339 291 N CA -0.189 52.879 53.050 0.030 0.000 0.889 291 N CB 0.339 38.838 38.487 0.019 0.000 1.128 291 N HN 0.559 nan 8.380 nan 0.000 0.456 292 K N -0.545 119.879 120.400 0.041 0.000 2.366 292 K HA 0.006 4.327 4.320 0.000 0.000 0.198 292 K C 0.493 177.120 176.600 0.046 0.000 1.044 292 K CA 1.077 57.395 56.287 0.051 0.000 0.973 292 K CB 0.082 32.608 32.500 0.043 0.000 0.767 292 K HN 0.338 nan 8.250 nan 0.000 0.475 293 E N 2.043 122.260 120.200 0.029 0.000 2.014 293 E HA -0.101 4.249 4.350 0.000 0.000 0.190 293 E C 1.364 177.962 176.600 -0.004 0.000 0.980 293 E CA 1.515 57.925 56.400 0.016 0.000 0.807 293 E CB -0.262 29.444 29.700 0.010 0.000 0.770 293 E HN 0.320 nan 8.360 nan 0.000 0.451 294 D N 0.060 120.448 120.400 -0.019 0.000 2.271 294 D HA -0.156 4.485 4.640 0.000 0.000 0.207 294 D C 1.358 177.621 176.300 -0.063 0.000 0.983 294 D CA 0.583 54.538 54.000 -0.074 0.000 0.878 294 D CB -0.019 40.744 40.800 -0.062 0.000 0.920 294 D HN 0.018 nan 8.370 nan 0.000 0.479 295 L N 0.237 121.480 121.223 0.032 0.000 2.095 295 L HA -0.057 4.283 4.340 0.000 0.000 0.204 295 L C 1.832 178.766 176.870 0.107 0.000 1.080 295 L CA 1.431 56.350 54.840 0.132 0.000 0.759 295 L CB -0.595 41.578 42.059 0.189 0.000 0.914 295 L HN -0.069 nan 8.230 nan 0.000 0.439 296 D N -1.042 119.395 120.400 0.062 0.000 2.117 296 D HA -0.151 4.489 4.640 0.000 0.000 0.197 296 D C 2.241 178.548 176.300 0.011 0.000 0.987 296 D CA 1.044 55.080 54.000 0.059 0.000 0.829 296 D CB 0.180 41.007 40.800 0.045 0.000 0.961 296 D HN 0.056 nan 8.370 nan 0.000 0.460 297 V N 0.849 120.719 119.914 -0.073 0.000 2.237 297 V HA -0.246 3.875 4.120 0.000 0.000 0.245 297 V C 2.613 178.560 176.094 -0.246 0.000 1.046 297 V CA 1.924 64.108 62.300 -0.193 0.000 1.007 297 V CB -1.083 30.540 31.823 -0.333 0.000 0.638 297 V HN 0.327 nan 8.190 nan 0.000 0.445 298 A N -0.296 122.326 122.820 -0.330 0.000 1.884 298 A HA -0.304 4.016 4.320 0.000 0.000 0.219 298 A C 2.469 179.776 177.584 -0.463 0.000 1.197 298 A CA 2.896 54.612 52.037 -0.535 0.000 0.637 298 A CB -0.978 17.584 19.000 -0.731 0.000 0.827 298 A HN 0.537 nan 8.150 nan 0.000 0.450 299 S N -1.262 114.373 115.700 -0.108 0.000 2.355 299 S HA -0.124 4.347 4.470 0.000 0.000 0.222 299 S C 2.058 176.729 174.600 0.118 0.000 1.031 299 S CA 1.245 59.552 58.200 0.178 0.000 0.993 299 S CB -0.324 63.123 63.200 0.412 0.000 0.859 299 S HN 0.662 nan 8.310 nan 0.000 0.453 300 R N -0.191 120.372 120.500 0.105 0.000 2.152 300 R HA -0.054 4.286 4.340 0.000 0.000 0.232 300 R C 1.600 177.999 176.300 0.165 0.000 1.117 300 R CA 1.210 57.390 56.100 0.134 0.000 0.981 300 R CB -0.244 30.142 30.300 0.145 0.000 0.870 300 R HN 0.298 nan 8.270 nan 0.000 0.451 301 F N 0.071 119.914 119.950 -0.178 0.000 2.335 301 F HA 0.098 4.625 4.527 0.001 0.000 0.296 301 F C 1.596 177.155 175.800 -0.401 0.000 1.091 301 F CA 0.678 58.481 58.000 -0.329 0.000 1.399 301 F CB 0.135 38.907 39.000 -0.379 0.000 1.067 301 F HN -0.036 nan 8.300 nan 0.000 0.520 302 L N -0.446 120.706 121.223 -0.119 0.000 2.628 302 L HA 0.097 4.438 4.340 0.000 0.000 0.229 302 L C 0.045 176.994 176.870 0.131 0.000 1.137 302 L CA 0.232 55.019 54.840 -0.088 0.000 0.909 302 L CB -0.465 41.568 42.059 -0.045 0.000 1.137 302 L HN 0.092 nan 8.230 nan 0.000 0.470 303 E N 1.291 121.551 120.200 0.099 0.000 2.271 303 E HA -0.225 4.125 4.350 0.000 0.000 0.223 303 E C -0.282 176.454 176.600 0.227 0.000 1.223 303 E CA 0.651 57.137 56.400 0.143 0.000 0.704 303 E CB -1.251 28.514 29.700 0.108 0.000 1.194 303 E HN 0.594 nan 8.360 nan 0.000 0.375 304 M N -2.843 116.924 119.600 0.278 0.000 2.868 304 M HA 0.264 4.744 4.480 0.000 0.000 0.252 304 M C -1.307 175.214 176.300 0.368 0.000 0.874 304 M CA -1.050 54.420 55.300 0.283 0.000 0.827 304 M CB 1.170 33.943 32.600 0.288 0.000 1.697 304 M HN -0.220 nan 8.290 nan 0.000 0.585 305 E N 2.715 123.035 120.200 0.199 0.000 2.390 305 E HA 0.494 4.844 4.350 0.000 0.000 0.261 305 E C -2.402 174.168 176.600 -0.050 0.000 1.076 305 E CA -1.068 55.417 56.400 0.143 0.000 0.905 305 E CB 0.421 30.130 29.700 0.015 0.000 0.984 305 E HN 0.482 nan 8.360 nan 0.000 0.427 306 P HA 0.163 nan 4.420 nan 0.000 0.289 306 P C -0.488 176.541 177.300 -0.452 0.000 1.299 306 P CA -0.399 62.167 63.100 -0.889 0.000 0.766 306 P CB 0.680 31.572 31.700 -1.346 0.000 1.226 307 V N -0.041 119.648 119.914 -0.375 0.000 2.445 307 V HA 0.167 4.287 4.120 0.000 0.000 0.283 307 V C 0.046 176.141 176.094 0.002 0.000 1.014 307 V CA -0.425 61.849 62.300 -0.043 0.000 0.852 307 V CB 0.969 32.779 31.823 -0.021 0.000 1.021 307 V HN 0.472 nan 8.190 nan 0.000 0.435 308 T N 6.726 121.338 114.554 0.098 0.000 2.779 308 T HA 0.512 4.862 4.350 0.000 0.000 0.296 308 T C 0.093 174.776 174.700 -0.029 0.000 0.938 308 T CA 0.249 62.336 62.100 -0.021 0.000 1.119 308 T CB 0.126 68.982 68.868 -0.020 0.000 0.891 308 T HN 0.641 nan 8.240 nan 0.000 0.526 309 I N 2.145 122.673 120.570 -0.070 0.000 2.420 309 I HA 0.533 4.704 4.170 0.000 0.000 0.282 309 I C -2.910 173.126 176.117 -0.136 0.000 1.019 309 I CA -2.773 58.463 61.300 -0.106 0.000 1.130 309 I CB 1.538 39.475 38.000 -0.105 0.000 1.262 309 I HN 0.331 nan 8.210 nan 0.000 0.454 310 P HA 0.398 nan 4.420 nan 0.000 0.307 310 P C -1.085 176.115 177.300 -0.168 0.000 1.306 310 P CA -0.160 62.848 63.100 -0.153 0.000 0.742 310 P CB 0.528 32.135 31.700 -0.154 0.000 1.349 311 D N -1.012 119.308 120.400 -0.134 0.000 2.333 311 D HA 0.263 4.903 4.640 0.000 0.000 0.225 311 D C -1.639 174.616 176.300 -0.075 0.000 1.345 311 D CA -0.091 53.839 54.000 -0.117 0.000 0.971 311 D CB 0.558 41.299 40.800 -0.098 0.000 1.451 311 D HN -0.127 nan 8.370 nan 0.000 0.561 312 V N 3.265 123.136 119.914 -0.071 0.000 2.612 312 V HA 0.513 4.634 4.120 0.000 0.000 0.301 312 V C 0.408 176.540 176.094 0.062 0.000 1.046 312 V CA -0.353 61.934 62.300 -0.020 0.000 0.946 312 V CB 1.943 33.738 31.823 -0.047 0.000 1.003 312 V HN 0.731 nan 8.190 nan 0.000 0.459 313 H N 0.788 119.825 119.070 -0.056 0.000 3.640 313 H HA 0.306 4.862 4.556 0.000 0.000 0.240 313 H C 1.149 176.455 175.328 -0.036 0.000 1.003 313 H CA 1.090 57.111 56.048 -0.046 0.000 1.082 313 H CB 0.815 30.550 29.762 -0.043 0.000 1.327 313 H HN 0.885 nan 8.280 nan 0.000 0.692 314 G N -0.286 108.461 108.800 -0.087 0.000 2.308 314 G HA2 -0.211 3.749 3.960 0.000 0.000 0.221 314 G HA3 -0.211 3.749 3.960 0.000 0.000 0.221 314 G C 1.263 176.095 174.900 -0.113 0.000 1.032 314 G CA 0.033 45.052 45.100 -0.135 0.000 0.623 314 G HN 0.973 nan 8.290 nan 0.000 0.506 315 G N 0.007 108.735 108.800 -0.121 0.000 3.651 315 G HA2 0.683 4.643 3.960 0.000 0.000 0.279 315 G HA3 0.683 4.643 3.960 0.000 0.000 0.279 315 G C 0.227 175.195 174.900 0.113 0.000 1.024 315 G CA 1.424 46.522 45.100 -0.004 0.000 0.813 315 G HN 1.891 nan 8.290 nan 0.000 0.518 322 R N 4.309 124.724 120.500 -0.141 0.000 2.428 322 R HA 0.804 5.144 4.340 0.000 0.000 0.294 322 R C -1.103 174.990 176.300 -0.345 0.000 1.000 322 R CA -0.564 55.365 56.100 -0.286 0.000 0.960 322 R CB 1.960 32.041 30.300 -0.366 0.000 1.076 322 R HN 0.447 nan 8.270 nan 0.000 0.475 323 V N 2.729 122.376 119.914 -0.446 0.000 2.709 323 V HA 0.442 4.562 4.120 0.000 0.000 0.308 323 V C -0.661 175.237 176.094 -0.328 0.000 1.062 323 V CA -0.900 61.244 62.300 -0.260 0.000 0.901 323 V CB 2.470 34.221 31.823 -0.120 0.000 1.003 323 V HN 0.630 nan 8.190 nan 0.000 0.425 324 W N 2.347 123.715 121.300 0.114 0.000 2.702 324 W HA 0.793 5.453 4.660 0.000 0.000 0.331 324 W C 0.184 176.779 176.519 0.127 0.000 1.049 324 W CA -0.336 57.134 57.345 0.208 0.000 1.230 324 W CB 2.120 31.819 29.460 0.398 0.000 1.408 324 W HN 0.677 nan 8.180 nan 0.000 0.492 325 S N 0.701 116.438 115.700 0.061 0.000 2.707 325 S HA 0.039 4.509 4.470 0.000 0.000 0.270 325 S C -0.430 173.847 174.600 -0.538 0.000 1.031 325 S CA -0.522 57.338 58.200 -0.567 0.000 0.866 325 S CB 0.130 63.203 63.200 -0.212 0.000 1.114 325 S HN 0.635 nan 8.310 nan 0.000 0.465 326 N N 0.897 119.166 118.700 -0.719 0.000 2.234 326 N HA 0.320 5.061 4.740 0.000 0.000 0.227 326 N C -0.247 175.280 175.510 0.029 0.000 1.151 326 N CA -0.400 52.489 53.050 -0.268 0.000 0.865 326 N CB -0.004 38.348 38.487 -0.224 0.000 1.066 326 N HN 0.479 nan 8.380 nan 0.000 0.515 327 I N 1.914 122.517 120.570 0.056 0.000 2.505 327 I HA 0.161 4.331 4.170 0.000 0.000 0.287 327 I C -1.874 174.330 176.117 0.145 0.000 1.104 327 I CA -1.764 59.652 61.300 0.193 0.000 1.387 327 I CB 0.099 38.152 38.000 0.087 0.000 1.404 327 I HN -0.110 nan 8.210 nan 0.000 0.528 328 P HA -0.234 nan 4.420 nan 0.000 0.267 328 P C 0.422 177.785 177.300 0.106 0.000 1.158 328 P CA 0.646 63.850 63.100 0.173 0.000 0.756 328 P CB 0.391 32.247 31.700 0.259 0.000 0.766 329 A N 2.227 125.095 122.820 0.079 0.000 2.715 329 A HA -0.250 4.071 4.320 0.000 0.000 0.301 329 A C 1.168 178.782 177.584 0.049 0.000 1.515 329 A CA 0.965 53.036 52.037 0.056 0.000 0.816 329 A CB -2.278 16.756 19.000 0.056 0.000 1.004 329 A HN 0.547 nan 8.150 nan 0.000 0.483 330 I N -1.338 119.257 120.570 0.041 0.000 3.419 330 I HA 0.068 4.239 4.170 0.000 0.000 0.286 330 I C 1.903 178.035 176.117 0.026 0.000 1.268 330 I CA 1.098 62.415 61.300 0.028 0.000 1.414 330 I CB -0.265 37.741 38.000 0.009 0.000 1.074 330 I HN 0.451 nan 8.210 nan 0.000 0.457 331 R N -0.746 119.765 120.500 0.018 0.000 2.265 331 R HA 0.138 4.479 4.340 0.000 0.000 0.194 331 R C 1.960 178.283 176.300 0.038 0.000 0.931 331 R CA 0.920 57.020 56.100 0.001 0.000 1.032 331 R CB -0.035 30.247 30.300 -0.030 0.000 0.980 331 R HN 0.430 nan 8.270 nan 0.000 0.497 332 S N 0.292 116.016 115.700 0.040 0.000 2.593 332 S HA 0.033 4.503 4.470 0.000 0.000 0.217 332 S C 1.543 176.174 174.600 0.052 0.000 0.966 332 S CA 0.093 58.312 58.200 0.031 0.000 0.914 332 S CB 0.176 63.387 63.200 0.019 0.000 0.776 332 S HN 0.159 nan 8.310 nan 0.000 0.523 333 R N 0.482 121.047 120.500 0.108 0.000 2.468 333 R HA 0.206 4.546 4.340 0.000 0.000 0.280 333 R C -0.272 176.206 176.300 0.297 0.000 0.963 333 R CA -0.310 55.903 56.100 0.189 0.000 1.083 333 R CB -0.009 30.380 30.300 0.148 0.000 1.200 333 R HN 0.492 nan 8.270 nan 0.000 0.541 334 H N -0.498 118.627 119.070 0.091 0.000 2.683 334 H HA -0.008 4.548 4.556 0.000 0.000 0.339 334 H C -1.074 174.315 175.328 0.102 0.000 1.081 334 H CA 0.394 56.500 56.048 0.097 0.000 1.432 334 H CB 0.425 30.191 29.762 0.007 0.000 1.462 334 H HN 0.170 nan 8.280 nan 0.000 0.557 335 W N 5.311 126.312 121.300 -0.498 0.000 2.243 335 W HA 0.370 5.030 4.660 0.000 0.000 0.331 335 W C -0.275 175.963 176.519 -0.468 0.000 0.895 335 W CA -0.878 56.252 57.345 -0.359 0.000 1.580 335 W CB 0.470 29.795 29.460 -0.225 0.000 1.568 335 W HN 0.809 nan 8.180 nan 0.000 0.372 336 A N 3.518 126.125 122.820 -0.355 0.000 2.626 336 A HA 0.047 4.367 4.320 0.000 0.000 0.238 336 A C 0.642 178.174 177.584 -0.087 0.000 1.641 336 A CA 0.706 52.631 52.037 -0.187 0.000 1.449 336 A CB -0.440 18.525 19.000 -0.059 0.000 0.888 336 A HN 0.588 nan 8.150 nan 0.000 0.628 337 L N 0.036 121.245 121.223 -0.024 0.000 3.087 337 L HA 0.308 4.648 4.340 0.000 0.000 0.169 337 L C 0.815 177.707 176.870 0.036 0.000 1.276 337 L CA 0.671 55.536 54.840 0.042 0.000 0.865 337 L CB -0.147 42.015 42.059 0.171 0.000 1.368 337 L HN 0.114 nan 8.230 nan 0.000 0.548 338 V N 2.240 122.183 119.914 0.048 0.000 2.780 338 V HA 0.019 4.139 4.120 0.000 0.000 0.301 338 V C 0.742 176.841 176.094 0.007 0.000 1.168 338 V CA 0.675 62.985 62.300 0.016 0.000 1.305 338 V CB -0.584 31.236 31.823 -0.005 0.000 0.858 338 V HN 0.639 nan 8.190 nan 0.000 0.502 339 S N 2.944 118.649 115.700 0.007 0.000 2.652 339 S HA 0.352 4.822 4.470 0.000 0.000 0.270 339 S C 0.755 175.360 174.600 0.008 0.000 1.243 339 S CA -0.106 58.099 58.200 0.009 0.000 0.999 339 S CB 1.786 64.991 63.200 0.008 0.000 0.973 339 S HN 0.743 nan 8.310 nan 0.000 0.544 340 E N 0.675 120.882 120.200 0.013 0.000 2.051 340 E HA -0.104 4.246 4.350 0.000 0.000 0.189 340 E C 1.904 178.511 176.600 0.011 0.000 0.979 340 E CA 1.675 58.084 56.400 0.015 0.000 0.803 340 E CB -0.463 29.250 29.700 0.022 0.000 0.761 340 E HN 0.860 nan 8.360 nan 0.000 0.451 341 E N 0.176 120.382 120.200 0.010 0.000 2.097 341 E HA -0.275 4.076 4.350 0.000 0.000 0.196 341 E C 1.844 178.446 176.600 0.004 0.000 1.000 341 E CA 1.581 57.986 56.400 0.008 0.000 0.804 341 E CB -0.047 29.657 29.700 0.007 0.000 0.740 341 E HN 0.367 nan 8.360 nan 0.000 0.454 342 E N -0.046 120.156 120.200 0.002 0.000 2.072 342 E HA -0.175 4.175 4.350 0.000 0.000 0.191 342 E C 2.086 178.684 176.600 -0.003 0.000 0.985 342 E CA 0.704 57.104 56.400 -0.001 0.000 0.801 342 E CB -0.065 29.634 29.700 -0.002 0.000 0.750 342 E HN 0.175 nan 8.360 nan 0.000 0.452 343 L N 0.858 122.079 121.223 -0.003 0.000 2.079 343 L HA -0.188 4.153 4.340 0.000 0.000 0.210 343 L C 2.117 178.985 176.870 -0.003 0.000 1.081 343 L CA 1.702 56.539 54.840 -0.006 0.000 0.752 343 L CB -0.434 41.622 42.059 -0.004 0.000 0.896 343 L HN -0.026 nan 8.230 nan 0.000 0.433 344 S N -1.053 114.648 115.700 0.002 0.000 2.406 344 S HA -0.105 4.365 4.470 0.000 0.000 0.228 344 S C 1.764 176.364 174.600 0.000 0.000 1.020 344 S CA 0.941 59.142 58.200 0.003 0.000 0.965 344 S CB -0.303 62.901 63.200 0.007 0.000 0.798 344 S HN 0.349 nan 8.310 nan 0.000 0.488 345 L N 1.755 122.978 121.223 -0.001 0.000 2.141 345 L HA 0.134 4.474 4.340 0.000 0.000 0.209 345 L C 1.939 178.806 176.870 -0.005 0.000 1.094 345 L CA 1.236 56.074 54.840 -0.002 0.000 0.763 345 L CB -0.548 41.510 42.059 -0.002 0.000 0.908 345 L HN 0.307 nan 8.230 nan 0.000 0.437 346 L N -1.079 120.140 121.223 -0.007 0.000 2.046 346 L HA -0.178 4.162 4.340 0.000 0.000 0.208 346 L C 2.383 179.247 176.870 -0.010 0.000 1.077 346 L CA 1.579 56.414 54.840 -0.010 0.000 0.747 346 L CB -0.329 41.721 42.059 -0.014 0.000 0.896 346 L HN 0.319 nan 8.230 nan 0.000 0.432 347 A N -1.016 121.798 122.820 -0.009 0.000 1.898 347 A HA -0.240 4.080 4.320 0.000 0.000 0.214 347 A C 2.204 179.784 177.584 -0.007 0.000 1.183 347 A CA 1.392 53.423 52.037 -0.009 0.000 0.622 347 A CB -0.579 18.416 19.000 -0.008 0.000 0.824 347 A HN 0.606 nan 8.150 nan 0.000 0.444 348 Q N -0.239 119.558 119.800 -0.004 0.000 2.226 348 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 348 Q C 1.168 177.166 176.000 -0.004 0.000 0.975 348 Q CA 1.839 57.641 55.803 -0.003 0.000 0.866 348 Q CB -0.122 28.615 28.738 -0.001 0.000 0.915 348 Q HN 0.700 nan 8.270 nan 0.000 0.440 349 N N -0.429 118.268 118.700 -0.004 0.000 2.424 349 N HA -0.037 4.703 4.740 0.000 0.000 0.178 349 N C 0.894 176.401 175.510 -0.005 0.000 1.060 349 N CA 0.497 53.544 53.050 -0.004 0.000 0.901 349 N CB 0.292 38.776 38.487 -0.004 0.000 0.979 349 N HN 0.044 nan 8.380 nan 0.000 0.451 350 K N 0.548 120.944 120.400 -0.006 0.000 2.365 350 K HA 0.115 4.436 4.320 0.000 0.000 0.197 350 K C 1.355 177.951 176.600 -0.007 0.000 1.042 350 K CA 0.521 56.804 56.287 -0.007 0.000 0.987 350 K CB 0.219 32.713 32.500 -0.010 0.000 0.779 350 K HN 0.431 nan 8.250 nan 0.000 0.484 351 Q N -0.090 119.706 119.800 -0.006 0.000 2.212 351 Q HA 0.068 4.408 4.340 0.000 0.000 0.199 351 Q C 0.199 176.196 176.000 -0.004 0.000 0.950 351 Q CA 0.545 56.345 55.803 -0.006 0.000 0.863 351 Q CB 0.351 29.086 28.738 -0.005 0.000 0.944 351 Q HN -0.042 nan 8.270 nan 0.000 0.465 352 S N 1.496 117.194 115.700 -0.003 0.000 3.489 352 S HA 0.313 4.784 4.470 0.000 0.000 0.227 352 S C -0.600 173.999 174.600 -0.002 0.000 1.360 352 S CA -0.400 57.798 58.200 -0.002 0.000 0.934 352 S CB 0.137 63.336 63.200 -0.002 0.000 1.410 352 S HN 0.343 nan 8.310 nan 0.000 0.483 362 K N 1.689 122.055 120.400 -0.058 0.000 2.207 362 K HA -0.194 4.127 4.320 0.000 0.000 0.208 362 K C 1.873 178.416 176.600 -0.095 0.000 1.046 362 K CA 1.548 57.792 56.287 -0.072 0.000 0.929 362 K CB -0.330 32.124 32.500 -0.077 0.000 0.720 362 K HN 0.220 nan 8.250 nan 0.000 0.463 363 L N 0.842 122.006 121.223 -0.099 0.000 1.943 363 L HA -0.184 4.157 4.340 0.000 0.000 0.215 363 L C 2.762 179.545 176.870 -0.145 0.000 1.074 363 L CA 1.990 56.760 54.840 -0.118 0.000 0.759 363 L CB -1.967 40.030 42.059 -0.103 0.000 0.888 363 L HN 0.308 nan 8.230 nan 0.000 0.433 364 V N -2.188 117.629 119.914 -0.162 0.000 2.871 364 V HA -0.117 4.004 4.120 0.000 0.000 0.256 364 V C 2.528 178.375 176.094 -0.412 0.000 1.082 364 V CA 1.348 63.483 62.300 -0.275 0.000 1.105 364 V CB -0.951 30.717 31.823 -0.257 0.000 0.713 364 V HN 0.466 nan 8.190 nan 0.000 0.473 365 K N 1.382 121.638 120.400 -0.239 0.000 2.144 365 K HA -0.262 4.058 4.320 0.000 0.000 0.209 365 K C 1.573 178.093 176.600 -0.134 0.000 1.047 365 K CA 2.263 58.466 56.287 -0.139 0.000 0.927 365 K CB -0.278 32.193 32.500 -0.049 0.000 0.716 365 K HN 0.620 nan 8.250 nan 0.000 0.454 366 N N -0.120 118.488 118.700 -0.152 0.000 2.383 366 N HA -0.006 4.734 4.740 0.000 0.000 0.192 366 N C 0.806 176.247 175.510 -0.113 0.000 1.141 366 N CA 0.355 53.346 53.050 -0.099 0.000 0.851 366 N CB 0.158 38.595 38.487 -0.084 0.000 0.976 366 N HN 0.263 nan 8.380 nan 0.000 0.465 367 C N -0.639 118.510 119.300 -0.253 0.000 2.563 367 C HA 0.213 4.673 4.460 0.000 0.000 0.268 367 C C 2.065 176.996 174.990 -0.098 0.000 1.365 367 C CA -0.262 58.621 59.018 -0.225 0.000 1.754 367 C CB -1.313 26.219 27.740 -0.346 0.000 1.932 367 C HN 0.379 nan 8.230 nan 0.000 0.536 368 F N 0.558 120.551 119.950 0.072 0.000 2.710 368 F HA 0.057 4.584 4.527 0.000 0.000 0.298 368 F C 2.098 178.028 175.800 0.217 0.000 1.137 368 F CA 0.158 58.248 58.000 0.150 0.000 1.444 368 F CB -0.352 38.825 39.000 0.294 0.000 1.111 368 F HN 0.151 nan 8.300 nan 0.000 0.580 369 L N 0.646 122.023 121.223 0.257 0.000 2.013 369 L HA -0.207 4.133 4.340 0.000 0.000 0.212 369 L C -0.487 176.467 176.870 0.139 0.000 1.073 369 L CA 1.654 56.588 54.840 0.156 0.000 0.753 369 L CB -1.970 40.114 42.059 0.042 0.000 0.890 369 L HN 0.051 nan 8.230 nan 0.000 0.432 370 P HA -0.167 nan 4.420 nan 0.000 0.223 370 P C 1.693 179.024 177.300 0.052 0.000 1.144 370 P CA 1.219 64.362 63.100 0.071 0.000 0.783 370 P CB 0.048 31.800 31.700 0.087 0.000 0.771 371 L N -1.602 119.625 121.223 0.006 0.000 2.395 371 L HA -0.003 4.337 4.340 0.000 0.000 0.218 371 L C 2.484 179.285 176.870 -0.115 0.000 1.130 371 L CA 0.513 55.198 54.840 -0.257 0.000 0.826 371 L CB -0.358 41.353 42.059 -0.580 0.000 0.941 371 L HN -0.135 nan 8.230 nan 0.000 0.451 372 R N 0.977 121.606 120.500 0.214 0.000 2.152 372 R HA -0.211 4.129 4.340 0.000 0.000 0.232 372 R C 1.862 178.156 176.300 -0.009 0.000 1.117 372 R CA 1.237 57.486 56.100 0.248 0.000 0.981 372 R CB -0.137 30.215 30.300 0.086 0.000 0.870 372 R HN 0.140 nan 8.270 nan 0.000 0.451 373 E N -1.557 118.536 120.200 -0.180 0.000 2.502 373 E HA -0.049 4.301 4.350 0.000 0.000 0.194 373 E C 0.267 176.479 176.600 -0.647 0.000 1.062 373 E CA 0.736 56.896 56.400 -0.400 0.000 0.867 373 E CB 0.109 29.498 29.700 -0.518 0.000 0.888 373 E HN 0.536 nan 8.360 nan 0.000 0.510 374 Y N -2.323 117.819 120.300 -0.264 0.000 2.585 374 Y HA 0.327 4.877 4.550 0.000 0.000 0.272 374 Y C 0.335 176.149 175.900 -0.143 0.000 1.119 374 Y CA -0.278 57.606 58.100 -0.360 0.000 1.255 374 Y CB 0.660 38.643 38.460 -0.796 0.000 1.284 374 Y HN -0.150 nan 8.280 nan 0.000 0.499 375 F N 0.344 120.300 119.950 0.010 0.000 2.594 375 F HA 0.393 4.920 4.527 0.000 0.000 0.335 375 F C 0.209 175.999 175.800 -0.017 0.000 1.058 375 F CA -1.778 56.200 58.000 -0.037 0.000 0.981 375 F CB 1.145 40.058 39.000 -0.146 0.000 1.289 375 F HN -0.470 nan 8.300 nan 0.000 0.490 376 K N 1.294 121.768 120.400 0.123 0.000 2.451 376 K HA -0.024 4.296 4.320 0.000 0.000 0.280 376 K C -1.349 175.071 176.600 -0.299 0.000 1.020 376 K CA -0.040 56.154 56.287 -0.156 0.000 1.008 376 K CB 0.318 32.613 32.500 -0.342 0.000 0.917 376 K HN 0.508 nan 8.250 nan 0.000 0.478 377 Y N 5.480 125.570 120.300 -0.350 0.000 2.326 377 Y HA 0.300 4.850 4.550 0.000 0.000 0.337 377 Y C -1.450 174.204 175.900 -0.411 0.000 1.023 377 Y CA -1.103 56.828 58.100 -0.282 0.000 1.143 377 Y CB 0.484 38.879 38.460 -0.109 0.000 1.183 377 Y HN 0.401 nan 8.280 nan 0.000 0.485 378 F N 5.022 124.690 119.950 -0.470 0.000 2.404 378 F HA 0.388 4.915 4.527 0.000 0.000 0.354 378 F C 0.980 176.328 175.800 -0.754 0.000 1.122 378 F CA -0.467 57.245 58.000 -0.481 0.000 1.080 378 F CB 1.181 40.071 39.000 -0.183 0.000 1.131 378 F HN 0.775 nan 8.300 nan 0.000 0.471 379 S N 0.000 115.443 115.700 -0.428 0.000 2.498 379 S HA 0.000 4.470 4.470 0.000 0.000 0.327 379 S CA 0.000 58.021 58.200 -0.299 0.000 1.107 379 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517