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_B 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 0.000 176.352 176.300 0.086 0.000 1.140 178 M CA 0.000 55.393 55.300 0.155 0.000 0.988 178 M CB 0.000 32.656 32.600 0.093 0.000 1.302 179 F N 2.720 122.771 119.950 0.169 0.000 2.411 179 F HA 0.433 4.960 4.527 0.000 0.000 0.355 179 F C 0.862 176.821 175.800 0.264 0.000 1.117 179 F CA -0.073 58.041 58.000 0.190 0.000 1.139 179 F CB 1.056 40.173 39.000 0.195 0.000 1.120 179 F HN 0.621 nan 8.300 nan 0.000 0.493 180 E N 3.182 123.540 120.200 0.264 0.000 2.265 180 E HA 0.086 4.436 4.350 0.000 0.000 0.272 180 E C 0.003 176.732 176.600 0.216 0.000 1.067 180 E CA -0.485 56.025 56.400 0.182 0.000 0.900 180 E CB 0.571 30.316 29.700 0.076 0.000 1.017 180 E HN 0.714 nan 8.360 nan 0.000 0.431 181 T N 0.533 115.132 114.554 0.075 0.000 2.785 181 T HA 0.071 4.421 4.350 0.000 0.000 0.341 181 T C 0.270 174.864 174.700 -0.176 0.000 1.093 181 T CA -0.693 61.287 62.100 -0.200 0.000 1.103 181 T CB 0.713 69.439 68.868 -0.237 0.000 1.011 181 T HN 0.173 nan 8.240 nan 0.000 0.549 182 V N 3.064 122.790 119.914 -0.313 0.000 2.588 182 V HA 0.417 4.537 4.120 0.000 0.000 0.304 182 V C -2.284 173.649 176.094 -0.269 0.000 1.042 182 V CA -2.097 60.065 62.300 -0.230 0.000 0.877 182 V CB 1.450 33.171 31.823 -0.170 0.000 0.996 182 V HN 0.795 nan 8.190 nan 0.000 0.425 183 P HA 0.034 nan 4.420 nan 0.000 0.268 183 P C 0.902 177.986 177.300 -0.359 0.000 1.208 183 P CA 0.163 63.031 63.100 -0.388 0.000 0.777 183 P CB 0.854 32.137 31.700 -0.695 0.000 0.875 184 V N 3.392 123.186 119.914 -0.200 0.000 2.427 184 V HA -0.127 3.993 4.120 0.000 0.000 0.248 184 V C 1.039 177.157 176.094 0.041 0.000 1.051 184 V CA 1.370 63.647 62.300 -0.038 0.000 1.048 184 V CB -0.988 30.884 31.823 0.081 0.000 0.666 184 V HN 0.641 nan 8.190 nan 0.000 0.456 185 W N 0.246 121.563 121.300 0.028 0.000 3.077 185 W HA 0.205 4.865 4.660 0.000 0.000 0.245 185 W C 1.069 177.618 176.519 0.049 0.000 1.316 185 W CA -0.274 57.095 57.345 0.040 0.000 1.537 185 W CB -0.936 28.544 29.460 0.034 0.000 1.131 185 W HN 0.257 nan 8.180 nan 0.000 0.695 186 R N 1.161 121.574 120.500 -0.145 0.000 2.690 186 R HA 0.238 4.578 4.340 0.000 0.000 0.419 186 R C -0.327 175.951 176.300 -0.037 0.000 1.090 186 R CA -0.294 55.740 56.100 -0.111 0.000 1.064 186 R CB 0.397 30.503 30.300 -0.323 0.000 1.391 186 R HN 0.073 nan 8.270 nan 0.000 0.586 187 R N 1.136 121.649 120.500 0.022 0.000 2.288 187 R HA 0.262 4.602 4.340 0.000 0.000 0.326 187 R C -0.381 176.008 176.300 0.148 0.000 0.959 187 R CA -0.556 55.596 56.100 0.088 0.000 0.834 187 R CB 1.502 31.836 30.300 0.058 0.000 1.157 187 R HN -0.047 nan 8.270 nan 0.000 0.470 188 Q N 2.810 122.728 119.800 0.196 0.000 2.185 188 Q HA 0.338 4.678 4.340 0.000 0.000 0.225 188 Q C -2.164 173.955 176.000 0.199 0.000 0.983 188 Q CA -1.786 54.129 55.803 0.187 0.000 0.950 188 Q CB 0.405 29.236 28.738 0.156 0.000 1.176 188 Q HN 0.344 nan 8.270 nan 0.000 0.510 189 P HA -0.067 nan 4.420 nan 0.000 0.268 189 P C -0.743 176.576 177.300 0.032 0.000 1.205 189 P CA -0.048 63.203 63.100 0.252 0.000 0.771 189 P CB 0.602 32.545 31.700 0.404 0.000 0.858 190 V N 4.420 124.255 119.914 -0.131 0.000 2.583 190 V HA 0.223 4.343 4.120 0.000 0.000 0.287 190 V C 0.125 176.086 176.094 -0.221 0.000 1.051 190 V CA -0.400 61.604 62.300 -0.493 0.000 1.010 190 V CB 0.149 31.410 31.823 -0.937 0.000 0.988 190 V HN 0.404 nan 8.190 nan 0.000 0.478 191 R N 4.848 125.240 120.500 -0.180 0.000 2.207 191 R HA 0.623 4.963 4.340 0.000 0.000 0.334 191 R C -0.938 175.443 176.300 0.135 0.000 1.013 191 R CA -0.215 55.905 56.100 0.034 0.000 0.858 191 R CB 1.562 31.895 30.300 0.055 0.000 1.094 191 R HN 0.619 nan 8.270 nan 0.000 0.457 192 V N 4.468 124.460 119.914 0.130 0.000 2.459 192 V HA 0.385 4.505 4.120 0.000 0.000 0.295 192 V C -0.935 175.174 176.094 0.026 0.000 1.029 192 V CA -0.938 61.398 62.300 0.061 0.000 0.874 192 V CB 1.831 33.629 31.823 -0.041 0.000 0.985 192 V HN 0.458 nan 8.190 nan 0.000 0.438 193 L N 5.701 126.817 121.223 -0.179 0.000 2.294 193 L HA 0.650 4.990 4.340 0.000 0.000 0.283 193 L C 0.217 177.022 176.870 -0.107 0.000 1.015 193 L CA 0.029 54.615 54.840 -0.423 0.000 0.831 193 L CB 1.512 42.892 42.059 -1.132 0.000 1.217 193 L HN 0.743 nan 8.230 nan 0.000 0.420 194 S N 5.785 121.491 115.700 0.011 0.000 2.437 194 S HA 0.809 5.279 4.470 0.000 0.000 0.305 194 S C -0.597 174.080 174.600 0.128 0.000 1.109 194 S CA -0.750 57.572 58.200 0.203 0.000 1.099 194 S CB 0.939 64.308 63.200 0.282 0.000 1.004 194 S HN 0.551 nan 8.310 nan 0.000 0.475 195 L N 3.593 124.807 121.223 -0.014 0.000 2.341 195 L HA 0.579 4.919 4.340 0.000 0.000 0.278 195 L C -0.029 176.581 176.870 -0.433 0.000 1.005 195 L CA -1.024 53.564 54.840 -0.420 0.000 0.818 195 L CB 0.483 42.032 42.059 -0.850 0.000 1.259 195 L HN 1.000 nan 8.230 nan 0.000 0.418 196 F N -0.420 119.736 119.950 0.344 0.000 2.590 196 F HA -0.247 4.280 4.527 0.000 0.000 0.471 196 F C 0.482 176.497 175.800 0.358 0.000 0.551 196 F CA 0.360 58.592 58.000 0.387 0.000 1.228 196 F CB -0.783 38.494 39.000 0.462 0.000 1.862 196 F HN 0.564 nan 8.300 nan 0.000 0.271 197 E N 1.026 121.553 120.200 0.544 0.000 2.400 197 E HA 0.193 4.543 4.350 0.000 0.000 0.285 197 E C -1.291 175.449 176.600 0.233 0.000 1.005 197 E CA -0.386 56.229 56.400 0.358 0.000 0.816 197 E CB 1.808 31.676 29.700 0.279 0.000 1.220 197 E HN 0.240 nan 8.360 nan 0.000 0.426 198 D N 1.773 122.049 120.400 -0.206 0.000 2.217 198 D HA 0.308 4.948 4.640 0.000 0.000 0.248 198 D C 0.446 176.664 176.300 -0.136 0.000 1.008 198 D CA -0.515 53.314 54.000 -0.286 0.000 0.914 198 D CB 1.588 41.991 40.800 -0.662 0.000 1.182 198 D HN 0.193 nan 8.370 nan 0.000 0.451 199 I N 0.980 121.473 120.570 -0.128 0.000 4.009 199 I HA 0.022 4.192 4.170 0.000 0.000 0.331 199 I C 2.040 178.129 176.117 -0.047 0.000 1.462 199 I CA -0.310 60.915 61.300 -0.124 0.000 1.117 199 I CB -0.773 37.106 38.000 -0.202 0.000 1.091 199 I HN 0.592 nan 8.210 nan 0.000 0.410 200 K N 1.924 122.291 120.400 -0.055 0.000 2.189 200 K HA -0.252 4.068 4.320 0.000 0.000 0.207 200 K C 1.984 178.582 176.600 -0.003 0.000 1.046 200 K CA 1.742 58.017 56.287 -0.019 0.000 0.928 200 K CB 0.295 32.772 32.500 -0.039 0.000 0.720 200 K HN 0.273 nan 8.250 nan 0.000 0.458 201 K N 0.162 120.547 120.400 -0.025 0.000 2.056 201 K HA -0.080 4.240 4.320 0.000 0.000 0.205 201 K C 1.735 178.328 176.600 -0.012 0.000 1.035 201 K CA 1.198 57.474 56.287 -0.019 0.000 0.955 201 K CB 0.122 32.600 32.500 -0.036 0.000 0.769 201 K HN -0.002 nan 8.250 nan 0.000 0.447 202 E N 1.125 121.304 120.200 -0.035 0.000 2.265 202 E HA -0.168 4.182 4.350 0.000 0.000 0.196 202 E C 1.507 178.109 176.600 0.004 0.000 0.996 202 E CA 0.566 56.933 56.400 -0.055 0.000 0.832 202 E CB -0.033 29.592 29.700 -0.125 0.000 0.756 202 E HN 0.181 nan 8.360 nan 0.000 0.491 203 L N -0.170 121.107 121.223 0.090 0.000 2.375 203 L HA 0.055 4.395 4.340 0.000 0.000 0.215 203 L C 1.610 178.612 176.870 0.220 0.000 1.108 203 L CA 1.437 56.427 54.840 0.251 0.000 0.830 203 L CB -0.307 41.913 42.059 0.268 0.000 0.959 203 L HN 0.018 nan 8.230 nan 0.000 0.457 204 T N -1.339 113.291 114.554 0.126 0.000 2.896 204 T HA -0.059 4.292 4.350 0.000 0.000 0.263 204 T C 1.822 176.564 174.700 0.071 0.000 1.050 204 T CA 1.278 63.447 62.100 0.114 0.000 1.140 204 T CB -0.101 68.805 68.868 0.064 0.000 0.877 204 T HN 0.342 nan 8.240 nan 0.000 0.457 205 S N 1.568 117.288 115.700 0.034 0.000 2.465 205 S HA 0.028 4.498 4.470 0.000 0.000 0.241 205 S C 1.450 176.047 174.600 -0.005 0.000 1.000 205 S CA 0.654 58.856 58.200 0.004 0.000 0.964 205 S CB -0.197 62.989 63.200 -0.024 0.000 0.763 205 S HN 0.270 nan 8.310 nan 0.000 0.512 206 L N 0.004 121.217 121.223 -0.017 0.000 2.640 206 L HA 0.273 4.613 4.340 0.000 0.000 0.230 206 L C 1.525 178.328 176.870 -0.112 0.000 1.123 206 L CA 0.798 55.570 54.840 -0.113 0.000 0.900 206 L CB -1.151 40.770 42.059 -0.231 0.000 1.146 206 L HN 0.472 nan 8.230 nan 0.000 0.484 207 G N -0.195 108.611 108.800 0.010 0.000 2.171 207 G HA2 -0.310 3.650 3.960 0.000 0.000 0.238 207 G HA3 -0.310 3.650 3.960 0.000 0.000 0.238 207 G C 0.641 175.642 174.900 0.168 0.000 1.039 207 G CA 0.149 45.284 45.100 0.059 0.000 0.759 207 G HN 0.393 nan 8.290 nan 0.000 0.501 208 F N -1.273 118.818 119.950 0.236 0.000 2.717 208 F HA 0.417 4.944 4.527 0.000 0.000 0.295 208 F C 1.233 177.243 175.800 0.350 0.000 1.117 208 F CA -0.362 57.767 58.000 0.216 0.000 1.361 208 F CB 0.329 39.428 39.000 0.165 0.000 1.112 208 F HN 0.110 nan 8.300 nan 0.000 0.594 209 L N -0.505 121.024 121.223 0.510 0.000 2.235 209 L HA 0.466 4.806 4.340 0.000 0.000 0.260 209 L C -0.264 176.686 176.870 0.132 0.000 1.025 209 L CA -0.813 54.219 54.840 0.319 0.000 0.836 209 L CB 1.491 43.650 42.059 0.167 0.000 1.395 209 L HN 0.005 nan 8.230 nan 0.000 0.443 217 Q N -0.961 118.866 119.800 0.045 0.000 2.369 217 Q HA 0.051 4.391 4.340 0.000 0.000 0.206 217 Q C 1.041 177.098 176.000 0.096 0.000 0.963 217 Q CA 0.533 56.375 55.803 0.065 0.000 0.894 217 Q CB 0.253 29.032 28.738 0.068 0.000 0.965 217 Q HN 0.461 nan 8.270 nan 0.000 0.475 218 L N 1.330 122.599 121.223 0.077 0.000 2.296 218 L HA 0.368 4.708 4.340 0.000 0.000 0.286 218 L C -0.634 176.275 176.870 0.065 0.000 1.023 218 L CA -0.665 54.223 54.840 0.080 0.000 0.812 218 L CB 1.094 43.181 42.059 0.047 0.000 1.223 218 L HN -0.254 nan 8.230 nan 0.000 0.421 219 K N 3.295 123.733 120.400 0.064 0.000 2.235 219 K HA 0.362 4.682 4.320 0.000 0.000 0.266 219 K C -1.276 175.286 176.600 -0.065 0.000 0.980 219 K CA -0.379 55.882 56.287 -0.043 0.000 0.849 219 K CB 0.875 33.331 32.500 -0.075 0.000 1.098 219 K HN 0.634 nan 8.250 nan 0.000 0.445 220 H N 2.211 121.181 119.070 -0.166 0.000 2.492 220 H HA 0.696 5.252 4.556 0.000 0.000 0.345 220 H C -1.439 173.799 175.328 -0.151 0.000 1.136 220 H CA -0.712 55.266 56.048 -0.117 0.000 1.202 220 H CB 1.261 30.998 29.762 -0.041 0.000 1.524 220 H HN 0.291 nan 8.280 nan 0.000 0.506 221 V N 5.765 125.232 119.914 -0.746 0.000 2.808 221 V HA 0.190 4.310 4.120 0.000 0.000 0.308 221 V C 0.218 176.043 176.094 -0.448 0.000 1.099 221 V CA -0.635 61.369 62.300 -0.493 0.000 0.920 221 V CB 1.518 33.212 31.823 -0.214 0.000 1.014 221 V HN 0.745 nan 8.190 nan 0.000 0.425 222 V N 1.355 121.163 119.914 -0.177 0.000 2.423 222 V HA 0.141 4.261 4.120 0.000 0.000 0.233 222 V C 0.507 176.810 176.094 0.348 0.000 1.067 222 V CA 0.911 63.279 62.300 0.114 0.000 1.073 222 V CB 0.111 32.007 31.823 0.123 0.000 0.715 222 V HN 0.947 nan 8.190 nan 0.000 0.485 223 D N 0.405 120.967 120.400 0.270 0.000 2.347 223 D HA 0.248 4.888 4.640 0.000 0.000 0.235 223 D C 0.696 177.196 176.300 0.334 0.000 1.149 223 D CA 0.092 54.302 54.000 0.350 0.000 0.850 223 D CB 1.599 42.529 40.800 0.216 0.000 1.061 223 D HN 0.130 nan 8.370 nan 0.000 0.487 224 V N 1.140 121.301 119.914 0.412 0.000 3.608 224 V HA 0.008 4.128 4.120 0.000 0.000 0.269 224 V C 1.938 178.135 176.094 0.171 0.000 1.245 224 V CA 0.459 62.908 62.300 0.248 0.000 1.138 224 V CB -0.761 31.168 31.823 0.177 0.000 0.841 224 V HN 0.495 nan 8.190 nan 0.000 0.451 225 T N 1.946 116.652 114.554 0.252 0.000 2.578 225 T HA -0.340 4.010 4.350 0.000 0.000 0.252 225 T C 1.299 176.068 174.700 0.115 0.000 1.192 225 T CA 2.775 64.995 62.100 0.201 0.000 1.143 225 T CB -0.560 68.443 68.868 0.225 0.000 0.848 225 T HN 0.688 nan 8.240 nan 0.000 0.450 226 D N 0.609 121.081 120.400 0.119 0.000 2.340 226 D HA 0.096 4.736 4.640 0.000 0.000 0.217 226 D C 0.210 176.562 176.300 0.086 0.000 1.081 226 D CA 0.153 54.207 54.000 0.090 0.000 0.842 226 D CB 0.019 40.870 40.800 0.085 0.000 0.934 226 D HN 0.311 nan 8.370 nan 0.000 0.511 227 T N 1.640 116.256 114.554 0.103 0.000 2.784 227 T HA 0.151 4.501 4.350 0.000 0.000 0.291 227 T C 0.623 175.367 174.700 0.073 0.000 0.942 227 T CA -0.022 62.131 62.100 0.089 0.000 1.161 227 T CB 1.245 70.200 68.868 0.145 0.000 0.885 227 T HN -0.206 nan 8.240 nan 0.000 0.534 228 V N 4.454 124.386 119.914 0.031 0.000 3.134 228 V HA 0.345 4.465 4.120 0.000 0.000 0.313 228 V C 1.832 177.959 176.094 0.056 0.000 1.069 228 V CA -0.799 61.536 62.300 0.057 0.000 1.048 228 V CB 1.394 33.202 31.823 -0.026 0.000 1.119 228 V HN 0.787 nan 8.190 nan 0.000 0.461 229 R N 0.491 120.944 120.500 -0.078 0.000 2.083 229 R HA -0.175 4.165 4.340 0.000 0.000 0.237 229 R C 1.915 178.103 176.300 -0.186 0.000 1.137 229 R CA 1.826 57.757 56.100 -0.281 0.000 0.951 229 R CB -0.148 29.734 30.300 -0.696 0.000 0.851 229 R HN 0.585 nan 8.270 nan 0.000 0.434 230 K N 0.594 120.876 120.400 -0.197 0.000 2.152 230 K HA -0.122 4.198 4.320 0.000 0.000 0.206 230 K C 1.484 177.916 176.600 -0.281 0.000 1.048 230 K CA 1.823 57.995 56.287 -0.192 0.000 0.933 230 K CB -0.316 32.093 32.500 -0.152 0.000 0.721 230 K HN 0.291 nan 8.250 nan 0.000 0.447 231 D N -0.289 119.880 120.400 -0.384 0.000 2.088 231 D HA -0.151 4.489 4.640 0.000 0.000 0.191 231 D C 1.717 177.314 176.300 -1.171 0.000 0.992 231 D CA 1.304 54.815 54.000 -0.816 0.000 0.831 231 D CB -0.503 39.806 40.800 -0.817 0.000 0.973 231 D HN -0.111 nan 8.370 nan 0.000 0.447 232 V N 0.715 120.198 119.914 -0.717 0.000 2.794 232 V HA -0.225 3.895 4.120 0.000 0.000 0.260 232 V C 1.968 178.113 176.094 0.085 0.000 1.103 232 V CA 1.653 63.854 62.300 -0.164 0.000 1.125 232 V CB -0.561 31.334 31.823 0.120 0.000 0.702 232 V HN 0.236 nan 8.190 nan 0.000 0.494 233 E N 0.248 120.389 120.200 -0.099 0.000 2.099 233 E HA -0.129 4.221 4.350 0.000 0.000 0.191 233 E C 2.180 178.738 176.600 -0.070 0.000 0.962 233 E CA 0.800 57.166 56.400 -0.055 0.000 0.826 233 E CB -0.089 29.557 29.700 -0.091 0.000 0.788 233 E HN 0.849 nan 8.360 nan 0.000 0.461 234 E N 0.535 120.659 120.200 -0.127 0.000 2.401 234 E HA -0.171 4.179 4.350 0.000 0.000 0.199 234 E C 0.713 177.375 176.600 0.102 0.000 1.023 234 E CA 0.502 56.872 56.400 -0.052 0.000 0.859 234 E CB -0.147 29.508 29.700 -0.074 0.000 0.780 234 E HN 0.259 nan 8.360 nan 0.000 0.523 235 W N 2.298 123.629 121.300 0.052 0.000 3.468 235 W HA 0.380 5.040 4.660 0.000 0.000 0.327 235 W C 0.767 177.188 176.519 -0.162 0.000 1.259 235 W CA 0.470 57.873 57.345 0.097 0.000 1.706 235 W CB -0.906 28.786 29.460 0.387 0.000 1.007 235 W HN 0.249 nan 8.180 nan 0.000 0.764 236 G N 1.220 109.991 108.800 -0.048 0.000 2.797 236 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 -2.575 171.926 174.900 -0.664 0.000 1.452 236 G CA -1.392 43.553 45.100 -0.258 0.000 0.986 236 G HN -0.101 nan 8.290 nan 0.000 0.595 237 P HA 0.409 nan 4.420 nan 0.000 0.267 237 P C -0.099 176.843 177.300 -0.597 0.000 1.201 237 P CA 0.340 63.194 63.100 -0.409 0.000 0.775 237 P CB 0.212 31.812 31.700 -0.167 0.000 0.854 238 F N 0.210 120.243 119.950 0.138 0.000 2.563 238 F HA 0.306 4.833 4.527 0.000 0.000 0.316 238 F C 0.847 176.822 175.800 0.292 0.000 1.076 238 F CA -0.148 57.963 58.000 0.184 0.000 0.921 238 F CB 1.923 41.072 39.000 0.248 0.000 1.209 238 F HN 0.231 nan 8.300 nan 0.000 0.462 239 D N 0.766 121.353 120.400 0.311 0.000 2.454 239 D HA 0.183 4.823 4.640 0.000 0.000 0.219 239 D C -0.845 175.433 176.300 -0.038 0.000 1.081 239 D CA 0.416 54.523 54.000 0.178 0.000 0.867 239 D CB 0.956 41.640 40.800 -0.193 0.000 1.054 239 D HN 0.094 nan 8.370 nan 0.000 0.500 240 L N 1.177 122.380 121.223 -0.035 0.000 2.439 240 L HA 0.433 4.773 4.340 0.000 0.000 0.270 240 L C -1.632 175.225 176.870 -0.022 0.000 0.972 240 L CA -0.830 53.933 54.840 -0.128 0.000 0.836 240 L CB 2.025 43.960 42.059 -0.207 0.000 1.255 240 L HN -0.283 nan 8.230 nan 0.000 0.404 241 V N 5.482 125.403 119.914 0.013 0.000 2.347 241 V HA 0.398 4.518 4.120 0.000 0.000 0.280 241 V C -0.967 175.334 176.094 0.346 0.000 1.021 241 V CA -0.562 61.830 62.300 0.153 0.000 0.847 241 V CB 1.128 33.072 31.823 0.202 0.000 0.990 241 V HN 0.671 nan 8.190 nan 0.000 0.444 242 Y N 3.430 123.826 120.300 0.161 0.000 2.446 242 Y HA 0.843 5.393 4.550 0.000 0.000 0.345 242 Y C 0.205 176.220 175.900 0.191 0.000 0.984 242 Y CA -0.370 57.840 58.100 0.184 0.000 1.058 242 Y CB 2.257 40.760 38.460 0.070 0.000 1.220 242 Y HN 0.722 nan 8.280 nan 0.000 0.455 243 G N 2.422 110.899 108.800 -0.539 0.000 2.742 243 G HA2 0.734 4.694 3.960 0.000 0.000 0.296 243 G HA3 0.734 4.694 3.960 0.000 0.000 0.296 243 G C -2.247 172.252 174.900 -0.670 0.000 1.436 243 G CA -0.359 44.504 45.100 -0.396 0.000 0.928 243 G HN 1.046 nan 8.290 nan 0.000 0.520 244 A N 0.677 123.327 122.820 -0.282 0.000 2.574 244 A HA 0.893 5.213 4.320 0.000 0.000 0.297 244 A C 0.193 177.701 177.584 -0.127 0.000 1.062 244 A CA -0.031 51.723 52.037 -0.473 0.000 0.686 244 A CB 1.037 19.794 19.000 -0.405 0.000 1.285 244 A HN 1.956 nan 8.150 nan 0.000 0.403 245 T N 0.521 114.877 114.554 -0.329 0.000 2.903 245 T HA 0.487 4.837 4.350 0.000 0.000 0.314 245 T C -2.408 172.089 174.700 -0.339 0.000 1.078 245 T CA -0.768 61.115 62.100 -0.360 0.000 1.114 245 T CB -0.104 68.627 68.868 -0.228 0.000 0.987 245 T HN 0.335 nan 8.240 nan 0.000 0.548 246 P HA 0.278 nan 4.420 nan 0.000 0.271 246 P C -2.364 174.839 177.300 -0.161 0.000 1.218 246 P CA -1.216 61.721 63.100 -0.271 0.000 0.780 246 P CB -0.556 30.959 31.700 -0.309 0.000 0.901 247 P HA -0.006 nan 4.420 nan 0.000 0.266 247 P C -0.299 176.963 177.300 -0.063 0.000 1.193 247 P CA 0.250 63.310 63.100 -0.067 0.000 0.770 247 P CB 0.244 31.918 31.700 -0.043 0.000 0.836 248 L N 2.336 123.527 121.223 -0.052 0.000 2.638 248 L HA 0.201 4.541 4.340 0.000 0.000 0.273 248 L C 1.544 178.394 176.870 -0.034 0.000 1.147 248 L CA 1.054 55.869 54.840 -0.042 0.000 0.941 248 L CB -0.888 41.151 42.059 -0.034 0.000 1.251 248 L HN 0.798 nan 8.230 nan 0.000 0.479 249 G N 0.310 109.090 108.800 -0.032 0.000 4.111 249 G HA2 0.157 4.117 3.960 0.000 0.000 0.216 249 G HA3 0.157 4.117 3.960 0.000 0.000 0.216 249 G C 0.396 175.281 174.900 -0.024 0.000 0.822 249 G CA 0.414 45.499 45.100 -0.025 0.000 0.845 249 G HN 1.018 nan 8.290 nan 0.000 0.533 250 H N -1.109 117.942 119.070 -0.032 0.000 3.007 250 H HA 0.203 4.759 4.556 0.000 0.000 0.267 250 H C 2.343 177.655 175.328 -0.027 0.000 1.266 250 H CA 2.098 58.128 56.048 -0.030 0.000 1.116 250 H CB -2.535 27.215 29.762 -0.021 0.000 1.282 250 H HN 1.930 nan 8.280 nan 0.000 0.372 251 T N -2.220 112.317 114.554 -0.029 0.000 2.792 251 T HA 0.295 4.645 4.350 0.000 0.000 0.268 251 T C 2.441 177.133 174.700 -0.014 0.000 1.059 251 T CA 3.412 65.501 62.100 -0.019 0.000 1.136 251 T CB -0.815 68.043 68.868 -0.016 0.000 0.846 251 T HN 2.413 nan 8.240 nan 0.000 0.489 252 C N -0.417 118.871 119.300 -0.020 0.000 3.080 252 C HA 0.800 5.260 4.460 0.000 0.000 0.307 252 C C -0.072 174.892 174.990 -0.043 0.000 1.311 252 C CA -0.210 58.794 59.018 -0.024 0.000 1.533 252 C CB 0.841 28.580 27.740 -0.003 0.000 1.970 252 C HN 0.623 nan 8.230 nan 0.000 0.467 253 D N 0.171 120.525 120.400 -0.078 0.000 2.392 253 D HA 0.966 5.606 4.640 0.000 0.000 0.228 253 D C -0.151 176.033 176.300 -0.193 0.000 1.074 253 D CA 0.656 54.598 54.000 -0.097 0.000 0.838 253 D CB 0.859 41.611 40.800 -0.080 0.000 1.067 253 D HN 2.160 nan 8.370 nan 0.000 0.511 254 R N 2.351 122.737 120.500 -0.189 0.000 4.298 254 R HA 0.569 4.909 4.340 0.000 0.000 0.306 254 R C -3.222 172.982 176.300 -0.160 0.000 0.944 254 R CA -0.943 54.936 56.100 -0.369 0.000 1.258 254 R CB -1.335 28.421 30.300 -0.907 0.000 1.313 254 R HN 0.533 nan 8.270 nan 0.000 0.502 255 P HA -0.018 nan 4.420 nan 0.000 0.260 255 P C -1.765 175.607 177.300 0.120 0.000 1.147 255 P CA -0.343 62.777 63.100 0.034 0.000 0.758 255 P CB 0.728 32.456 31.700 0.046 0.000 0.744 256 P HA -0.349 nan 4.420 nan 0.000 0.218 256 P C 1.426 178.839 177.300 0.188 0.000 1.132 256 P CA 2.222 65.442 63.100 0.201 0.000 0.968 256 P CB -0.342 31.411 31.700 0.089 0.000 0.783 257 S N -2.225 113.456 115.700 -0.032 0.000 2.408 257 S HA -0.308 4.162 4.470 0.000 0.000 0.241 257 S C 1.519 175.933 174.600 -0.310 0.000 1.080 257 S CA 1.805 59.779 58.200 -0.377 0.000 1.109 257 S CB -1.771 61.131 63.200 -0.498 0.000 0.966 257 S HN 0.325 nan 8.310 nan 0.000 0.449 258 W N 1.410 122.564 121.300 -0.244 0.000 2.262 258 W HA -0.378 4.282 4.660 0.000 0.000 0.331 258 W C 1.942 178.225 176.519 -0.392 0.000 1.315 258 W CA 2.198 59.382 57.345 -0.268 0.000 1.302 258 W CB -0.820 28.388 29.460 -0.419 0.000 1.128 258 W HN 0.390 nan 8.180 nan 0.000 0.482 259 Y N -0.624 119.763 120.300 0.146 0.000 2.128 259 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 259 Y C 2.360 178.247 175.900 -0.021 0.000 1.154 259 Y CA 1.634 59.687 58.100 -0.078 0.000 1.149 259 Y CB -1.497 37.004 38.460 0.067 0.000 0.976 259 Y HN 0.064 nan 8.280 nan 0.000 0.505 260 L N -0.674 120.457 121.223 -0.153 0.000 1.976 260 L HA -0.188 4.152 4.340 0.000 0.000 0.209 260 L C 2.143 178.815 176.870 -0.330 0.000 1.071 260 L CA 1.687 56.166 54.840 -0.600 0.000 0.746 260 L CB -0.993 40.610 42.059 -0.759 0.000 0.890 260 L HN 0.203 nan 8.230 nan 0.000 0.432 261 F N -0.608 119.101 119.950 -0.401 0.000 2.025 261 F HA -0.345 4.182 4.527 0.000 0.000 0.297 261 F C 2.731 178.348 175.800 -0.305 0.000 1.132 261 F CA 1.186 58.931 58.000 -0.425 0.000 1.191 261 F CB -0.579 38.167 39.000 -0.423 0.000 0.963 261 F HN 0.201 nan 8.300 nan 0.000 0.481 262 Q N -0.011 119.667 119.800 -0.204 0.000 2.112 262 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 262 Q C 2.044 178.014 176.000 -0.050 0.000 0.987 262 Q CA 1.929 57.555 55.803 -0.295 0.000 0.858 262 Q CB -1.126 27.182 28.738 -0.717 0.000 0.905 262 Q HN 0.480 nan 8.270 nan 0.000 0.420 263 F N 1.060 121.023 119.950 0.022 0.000 2.046 263 F HA -0.284 4.244 4.527 0.000 0.000 0.297 263 F C 2.408 178.152 175.800 -0.094 0.000 1.123 263 F CA 2.310 60.317 58.000 0.011 0.000 1.199 263 F CB -0.809 38.181 39.000 -0.018 0.000 0.972 263 F HN 0.248 nan 8.300 nan 0.000 0.474 264 H N -0.282 118.570 119.070 -0.363 0.000 2.390 264 H HA -0.196 4.360 4.556 0.000 0.000 0.298 264 H C 2.542 177.646 175.328 -0.373 0.000 1.106 264 H CA 2.154 57.973 56.048 -0.381 0.000 1.297 264 H CB -0.192 29.532 29.762 -0.063 0.000 1.375 264 H HN 0.299 nan 8.280 nan 0.000 0.509 265 R N 0.036 120.430 120.500 -0.176 0.000 2.109 265 R HA -0.117 4.223 4.340 0.000 0.000 0.227 265 R C 2.385 178.224 176.300 -0.769 0.000 1.132 265 R CA 2.054 57.944 56.100 -0.350 0.000 0.907 265 R CB -0.358 29.713 30.300 -0.381 0.000 0.825 265 R HN 0.347 nan 8.270 nan 0.000 0.432 266 L N 1.235 121.997 121.223 -0.768 0.000 2.083 266 L HA -0.194 4.146 4.340 0.000 0.000 0.209 266 L C 2.596 179.208 176.870 -0.431 0.000 1.083 266 L CA 0.906 55.327 54.840 -0.698 0.000 0.752 266 L CB -0.884 40.948 42.059 -0.377 0.000 0.899 266 L HN 0.458 nan 8.230 nan 0.000 0.433 267 L N 0.169 121.059 121.223 -0.555 0.000 2.043 267 L HA -0.300 4.040 4.340 0.000 0.000 0.212 267 L C 2.495 179.195 176.870 -0.283 0.000 1.075 267 L CA 2.010 56.547 54.840 -0.505 0.000 0.752 267 L CB -0.350 41.115 42.059 -0.990 0.000 0.891 267 L HN 0.350 nan 8.230 nan 0.000 0.432 268 Q N -0.652 118.960 119.800 -0.314 0.000 2.079 268 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 268 Q C 2.003 178.045 176.000 0.068 0.000 0.974 268 Q CA 1.931 57.652 55.803 -0.137 0.000 0.840 268 Q CB -0.470 28.221 28.738 -0.079 0.000 0.898 268 Q HN 0.666 nan 8.270 nan 0.000 0.430 269 Y N -1.209 119.006 120.300 -0.141 0.000 2.333 269 Y HA -0.154 4.396 4.550 0.000 0.000 0.290 269 Y C 1.985 177.843 175.900 -0.070 0.000 1.144 269 Y CA 0.096 58.134 58.100 -0.103 0.000 1.228 269 Y CB -0.020 38.386 38.460 -0.090 0.000 0.985 269 Y HN 0.172 nan 8.280 nan 0.000 0.542 270 A N 0.130 123.019 122.820 0.114 0.000 2.123 270 A HA 0.015 4.335 4.320 0.000 0.000 0.214 270 A C 1.244 178.734 177.584 -0.157 0.000 1.152 270 A CA -0.139 51.986 52.037 0.147 0.000 0.728 270 A CB -0.183 18.989 19.000 0.286 0.000 0.814 270 A HN 0.126 nan 8.150 nan 0.000 0.464 271 R N 0.335 120.641 120.500 -0.323 0.000 2.861 271 R HA 0.156 4.496 4.340 0.000 0.000 0.268 271 R C -2.124 173.856 176.300 -0.534 0.000 1.027 271 R CA -0.733 54.947 56.100 -0.701 0.000 1.163 271 R CB -0.288 29.782 30.300 -0.383 0.000 1.060 271 R HN 0.208 nan 8.270 nan 0.000 0.483 272 P HA 0.171 nan 4.420 nan 0.000 0.333 272 P C -0.481 176.706 177.300 -0.189 0.000 1.315 272 P CA -0.336 62.587 63.100 -0.296 0.000 0.746 272 P CB 0.492 32.055 31.700 -0.228 0.000 1.575 273 K N 0.107 120.432 120.400 -0.125 0.000 2.240 273 K HA 0.281 4.601 4.320 0.000 0.000 0.237 273 K C -1.535 175.016 176.600 -0.082 0.000 1.027 273 K CA -1.805 54.425 56.287 -0.095 0.000 0.937 273 K CB -0.927 31.529 32.500 -0.073 0.000 1.171 273 K HN 0.263 nan 8.250 nan 0.000 0.479 274 P HA -0.114 nan 4.420 nan 0.000 0.215 274 P C 0.613 177.883 177.300 -0.051 0.000 1.153 274 P CA 1.106 64.171 63.100 -0.058 0.000 0.853 274 P CB -0.046 31.624 31.700 -0.050 0.000 0.788 275 G N 1.507 110.280 108.800 -0.045 0.000 3.008 275 G HA2 0.177 4.138 3.960 0.000 0.000 0.272 275 G HA3 0.177 4.138 3.960 0.000 0.000 0.272 275 G C 0.257 175.135 174.900 -0.035 0.000 0.764 275 G CA -0.171 44.907 45.100 -0.037 0.000 2.029 275 G HN 0.333 nan 8.290 nan 0.000 0.587 276 S N 2.563 118.238 115.700 -0.041 0.000 3.452 276 S HA -0.027 4.443 4.470 0.000 0.000 0.410 276 S C -0.694 173.903 174.600 -0.005 0.000 1.076 276 S CA -0.455 57.726 58.200 -0.031 0.000 1.538 276 S CB 0.624 63.792 63.200 -0.055 0.000 1.006 276 S HN 0.379 nan 8.310 nan 0.000 0.576 277 P HA 0.045 nan 4.420 nan 0.000 0.205 277 P C 1.125 178.464 177.300 0.065 0.000 1.193 277 P CA 1.936 65.053 63.100 0.029 0.000 0.929 277 P CB 0.012 31.728 31.700 0.025 0.000 0.772 278 R N -0.906 119.662 120.500 0.113 0.000 3.151 278 R HA 0.607 4.947 4.340 0.000 0.000 0.231 278 R C -2.665 173.787 176.300 0.253 0.000 1.511 278 R CA -1.468 54.737 56.100 0.174 0.000 1.047 278 R CB -1.587 nan 30.300 nan 0.000 1.565 278 R HN 0.042 nan 8.270 nan 0.000 0.513 279 P HA 0.309 nan 4.420 nan 0.000 0.271 279 P C -1.447 175.900 177.300 0.079 0.000 1.220 279 P CA 0.122 63.377 63.100 0.259 0.000 0.768 279 P CB 0.198 31.968 31.700 0.116 0.000 0.848 280 F N 5.045 124.816 119.950 -0.299 0.000 2.477 280 F HA 0.601 5.128 4.527 0.000 0.000 0.335 280 F C -1.473 173.914 175.800 -0.689 0.000 1.130 280 F CA -0.873 56.967 58.000 -0.268 0.000 0.948 280 F CB 0.679 39.704 39.000 0.043 0.000 1.154 280 F HN 0.164 nan 8.300 nan 0.000 0.439 281 F N 5.593 125.056 119.950 -0.810 0.000 2.588 281 F HA 0.590 5.117 4.527 0.000 0.000 0.314 281 F C -0.921 174.551 175.800 -0.547 0.000 1.069 281 F CA -0.910 56.707 58.000 -0.639 0.000 0.931 281 F CB 1.702 40.369 39.000 -0.554 0.000 1.260 281 F HN 0.519 nan 8.300 nan 0.000 0.465 282 W N 2.547 123.744 121.300 -0.171 0.000 3.031 282 W HA 0.808 5.468 4.660 0.000 0.000 0.337 282 W C -2.056 174.571 176.519 0.179 0.000 1.187 282 W CA -1.550 55.797 57.345 0.004 0.000 1.166 282 W CB 1.660 31.177 29.460 0.094 0.000 1.437 282 W HN 0.643 nan 8.180 nan 0.000 0.551 283 M N 3.367 123.167 119.600 0.333 0.000 2.325 283 M HA 0.484 4.964 4.480 0.000 0.000 0.285 283 M C -2.657 173.693 176.300 0.083 0.000 1.119 283 M CA -0.407 54.960 55.300 0.113 0.000 0.959 283 M CB 2.576 35.239 32.600 0.105 0.000 1.737 283 M HN 0.476 nan 8.290 nan 0.000 0.486 284 F N 5.430 125.300 119.950 -0.133 0.000 2.477 284 F HA 0.743 5.270 4.527 0.000 0.000 0.335 284 F C -1.656 174.130 175.800 -0.023 0.000 1.130 284 F CA -0.484 57.261 58.000 -0.426 0.000 0.948 284 F CB 1.438 40.065 39.000 -0.622 0.000 1.154 284 F HN 0.289 nan 8.300 nan 0.000 0.439 285 V N 5.551 124.985 119.914 -0.801 0.000 2.555 285 V HA 0.339 4.460 4.120 0.000 0.000 0.302 285 V C -0.762 174.967 176.094 -0.607 0.000 1.038 285 V CA -0.882 61.137 62.300 -0.469 0.000 0.887 285 V CB 1.759 33.430 31.823 -0.254 0.000 0.991 285 V HN 0.726 nan 8.190 nan 0.000 0.434 286 D N 3.319 123.574 120.400 -0.242 0.000 2.308 286 D HA 0.152 4.792 4.640 0.000 0.000 0.242 286 D C -0.406 175.837 176.300 -0.095 0.000 1.059 286 D CA -0.588 53.341 54.000 -0.119 0.000 0.830 286 D CB 1.717 42.628 40.800 0.185 0.000 1.161 286 D HN 0.574 nan 8.370 nan 0.000 0.494 287 N N 5.018 123.657 118.700 -0.101 0.000 3.259 287 N HA 0.081 4.821 4.740 0.000 0.000 0.308 287 N C 0.049 175.530 175.510 -0.048 0.000 1.334 287 N CA -0.233 52.770 53.050 -0.079 0.000 1.202 287 N CB -0.866 37.568 38.487 -0.089 0.000 1.485 287 N HN 0.562 nan 8.380 nan 0.000 0.549 288 L N -0.483 120.724 121.223 -0.027 0.000 3.795 288 L HA -0.235 4.105 4.340 0.000 0.000 0.489 288 L C 0.455 177.326 176.870 0.001 0.000 1.259 288 L CA 0.122 54.959 54.840 -0.006 0.000 0.765 288 L CB -1.714 40.335 42.059 -0.017 0.000 1.519 288 L HN 0.311 nan 8.230 nan 0.000 0.842 289 V N -0.226 119.697 119.914 0.015 0.000 3.485 289 V HA 0.307 4.427 4.120 0.000 0.000 0.280 289 V C 0.895 177.015 176.094 0.043 0.000 1.495 289 V CA 0.221 62.528 62.300 0.012 0.000 1.018 289 V CB 0.633 32.443 31.823 -0.022 0.000 0.818 289 V HN 0.313 nan 8.190 nan 0.000 0.436 290 L N 2.303 123.573 121.223 0.078 0.000 2.289 290 L HA 0.481 4.821 4.340 0.000 0.000 0.285 290 L C 0.370 177.290 176.870 0.084 0.000 1.049 290 L CA -0.466 54.429 54.840 0.092 0.000 0.804 290 L CB 1.173 43.322 42.059 0.149 0.000 1.195 290 L HN 0.256 nan 8.230 nan 0.000 0.428 291 N N 1.773 120.511 118.700 0.062 0.000 2.204 291 N HA -0.079 4.661 4.740 0.000 0.000 0.232 291 N C 0.871 176.427 175.510 0.077 0.000 1.340 291 N CA 0.030 53.115 53.050 0.058 0.000 0.883 291 N CB 0.287 38.802 38.487 0.046 0.000 1.109 291 N HN 0.555 nan 8.380 nan 0.000 0.470 292 K N -0.550 119.892 120.400 0.071 0.000 2.459 292 K HA 0.072 4.393 4.320 0.000 0.000 0.193 292 K C 0.347 176.998 176.600 0.085 0.000 1.030 292 K CA 0.863 57.200 56.287 0.084 0.000 1.026 292 K CB 0.198 32.740 32.500 0.071 0.000 0.809 292 K HN 0.290 nan 8.250 nan 0.000 0.504 293 E N 1.989 122.231 120.200 0.070 0.000 2.024 293 E HA -0.094 4.256 4.350 0.000 0.000 0.190 293 E C 1.301 177.938 176.600 0.061 0.000 0.974 293 E CA 1.451 57.890 56.400 0.065 0.000 0.810 293 E CB -0.317 29.415 29.700 0.054 0.000 0.775 293 E HN 0.304 nan 8.360 nan 0.000 0.453 294 D N 0.051 120.474 120.400 0.039 0.000 2.271 294 D HA -0.147 4.493 4.640 0.000 0.000 0.207 294 D C 1.360 177.676 176.300 0.026 0.000 0.983 294 D CA 0.587 54.582 54.000 -0.008 0.000 0.878 294 D CB -0.020 40.771 40.800 -0.015 0.000 0.920 294 D HN 0.019 nan 8.370 nan 0.000 0.479 295 L N 0.361 121.652 121.223 0.113 0.000 2.095 295 L HA -0.058 4.283 4.340 0.000 0.000 0.204 295 L C 1.905 178.896 176.870 0.201 0.000 1.080 295 L CA 1.382 56.355 54.840 0.221 0.000 0.759 295 L CB -0.730 41.477 42.059 0.247 0.000 0.914 295 L HN -0.032 nan 8.230 nan 0.000 0.439 296 D N -0.616 119.874 120.400 0.149 0.000 2.144 296 D HA -0.132 4.508 4.640 0.000 0.000 0.199 296 D C 2.151 178.537 176.300 0.144 0.000 0.984 296 D CA 1.080 55.169 54.000 0.148 0.000 0.834 296 D CB 0.263 41.135 40.800 0.120 0.000 0.955 296 D HN 0.089 nan 8.370 nan 0.000 0.465 297 V N 1.442 121.424 119.914 0.114 0.000 2.223 297 V HA -0.242 3.878 4.120 0.000 0.000 0.244 297 V C 2.783 178.945 176.094 0.113 0.000 1.045 297 V CA 2.059 64.457 62.300 0.164 0.000 1.000 297 V CB -1.308 30.513 31.823 -0.004 0.000 0.635 297 V HN 0.287 nan 8.190 nan 0.000 0.445 298 A N -0.229 122.504 122.820 -0.145 0.000 1.884 298 A HA -0.304 4.016 4.320 0.000 0.000 0.219 298 A C 2.492 179.854 177.584 -0.370 0.000 1.197 298 A CA 2.840 54.623 52.037 -0.422 0.000 0.637 298 A CB -1.033 17.542 19.000 -0.708 0.000 0.827 298 A HN 0.507 nan 8.150 nan 0.000 0.450 299 S N -1.241 114.418 115.700 -0.068 0.000 2.348 299 S HA -0.170 4.300 4.470 0.000 0.000 0.221 299 S C 2.105 176.800 174.600 0.158 0.000 1.033 299 S CA 1.458 59.766 58.200 0.179 0.000 1.010 299 S CB -0.351 63.094 63.200 0.409 0.000 0.891 299 S HN 0.677 nan 8.310 nan 0.000 0.442 300 R N -0.344 120.252 120.500 0.160 0.000 2.159 300 R HA -0.068 4.273 4.340 0.000 0.000 0.237 300 R C 1.676 178.021 176.300 0.075 0.000 1.131 300 R CA 1.270 57.441 56.100 0.117 0.000 0.982 300 R CB -0.293 30.066 30.300 0.098 0.000 0.868 300 R HN 0.356 nan 8.270 nan 0.000 0.453 301 F N -0.137 119.800 119.950 -0.023 0.000 2.335 301 F HA 0.086 4.613 4.527 0.000 0.000 0.296 301 F C 1.482 177.317 175.800 0.058 0.000 1.091 301 F CA 0.776 58.762 58.000 -0.024 0.000 1.399 301 F CB 0.303 39.257 39.000 -0.078 0.000 1.067 301 F HN -0.046 nan 8.300 nan 0.000 0.520 302 L N -0.420 120.923 121.223 0.199 0.000 2.628 302 L HA 0.136 4.476 4.340 0.000 0.000 0.229 302 L C -0.020 177.038 176.870 0.313 0.000 1.137 302 L CA 0.185 55.156 54.840 0.219 0.000 0.909 302 L CB -0.491 41.736 42.059 0.279 0.000 1.137 302 L HN 0.067 nan 8.230 nan 0.000 0.470 303 E N 1.197 121.532 120.200 0.226 0.000 2.271 303 E HA -0.225 4.125 4.350 0.000 0.000 0.223 303 E C -0.217 176.556 176.600 0.289 0.000 1.223 303 E CA 0.693 57.225 56.400 0.220 0.000 0.704 303 E CB -1.463 28.347 29.700 0.183 0.000 1.194 303 E HN 0.632 nan 8.360 nan 0.000 0.375 304 M N -2.733 117.065 119.600 0.330 0.000 2.813 304 M HA 0.271 4.751 4.480 0.000 0.000 0.266 304 M C -1.398 175.168 176.300 0.444 0.000 0.943 304 M CA -0.975 54.529 55.300 0.341 0.000 0.821 304 M CB 1.301 34.113 32.600 0.352 0.000 1.732 304 M HN -0.210 nan 8.290 nan 0.000 0.571 305 E N 3.081 123.444 120.200 0.271 0.000 2.390 305 E HA 0.480 4.830 4.350 0.000 0.000 0.261 305 E C -2.374 174.247 176.600 0.034 0.000 1.076 305 E CA -1.003 55.528 56.400 0.219 0.000 0.905 305 E CB 0.550 30.287 29.700 0.061 0.000 0.984 305 E HN 0.478 nan 8.360 nan 0.000 0.427 306 P HA 0.152 nan 4.420 nan 0.000 0.289 306 P C -0.529 176.467 177.300 -0.507 0.000 1.299 306 P CA -0.368 62.191 63.100 -0.902 0.000 0.766 306 P CB 0.674 31.512 31.700 -1.436 0.000 1.226 307 V N -0.094 119.562 119.914 -0.430 0.000 2.398 307 V HA 0.187 4.307 4.120 0.000 0.000 0.282 307 V C 0.042 176.149 176.094 0.022 0.000 1.014 307 V CA -0.447 61.758 62.300 -0.159 0.000 0.838 307 V CB 0.947 32.718 31.823 -0.087 0.000 1.018 307 V HN 0.470 nan 8.190 nan 0.000 0.432 308 T N 6.542 121.219 114.554 0.204 0.000 2.794 308 T HA 0.588 4.938 4.350 0.000 0.000 0.296 308 T C 0.032 174.750 174.700 0.030 0.000 0.949 308 T CA 0.116 62.246 62.100 0.049 0.000 1.101 308 T CB 0.421 69.313 68.868 0.040 0.000 0.905 308 T HN 0.671 nan 8.240 nan 0.000 0.516 309 I N 1.915 122.468 120.570 -0.029 0.000 2.410 309 I HA 0.597 4.767 4.170 0.000 0.000 0.286 309 I C -2.733 173.319 176.117 -0.109 0.000 1.009 309 I CA -2.767 58.496 61.300 -0.061 0.000 1.111 309 I CB 1.861 39.831 38.000 -0.050 0.000 1.262 309 I HN 0.352 nan 8.210 nan 0.000 0.443 310 P HA 0.451 nan 4.420 nan 0.000 0.312 310 P C -1.220 175.980 177.300 -0.166 0.000 1.308 310 P CA -0.144 62.865 63.100 -0.152 0.000 0.743 310 P CB 0.657 32.255 31.700 -0.169 0.000 1.364 311 D N -1.112 119.203 120.400 -0.142 0.000 2.333 311 D HA 0.280 4.920 4.640 0.000 0.000 0.225 311 D C -1.579 174.668 176.300 -0.089 0.000 1.345 311 D CA -0.193 53.732 54.000 -0.125 0.000 0.971 311 D CB 0.543 41.281 40.800 -0.102 0.000 1.451 311 D HN -0.050 nan 8.370 nan 0.000 0.561 312 V N 3.304 123.162 119.914 -0.092 0.000 2.630 312 V HA 0.559 4.679 4.120 0.000 0.000 0.305 312 V C 0.447 176.560 176.094 0.031 0.000 1.046 312 V CA -0.446 61.826 62.300 -0.048 0.000 0.934 312 V CB 1.899 33.673 31.823 -0.081 0.000 1.003 312 V HN 0.759 nan 8.190 nan 0.000 0.451 313 H N 0.635 119.662 119.070 -0.073 0.000 3.640 313 H HA 0.323 4.880 4.556 0.000 0.000 0.240 313 H C 1.137 176.436 175.328 -0.050 0.000 1.003 313 H CA 1.200 57.211 56.048 -0.061 0.000 1.082 313 H CB 0.800 30.528 29.762 -0.058 0.000 1.327 313 H HN 0.937 nan 8.280 nan 0.000 0.692 314 G N -0.245 108.441 108.800 -0.191 0.000 2.308 314 G HA2 -0.212 3.748 3.960 0.000 0.000 0.221 314 G HA3 -0.212 3.748 3.960 0.000 0.000 0.221 314 G C 1.284 176.065 174.900 -0.199 0.000 1.032 314 G CA -0.015 44.947 45.100 -0.231 0.000 0.623 314 G HN 1.015 nan 8.290 nan 0.000 0.506 315 G N 0.014 108.674 108.800 -0.234 0.000 3.651 315 G HA2 0.677 4.637 3.960 0.000 0.000 0.279 315 G HA3 0.677 4.637 3.960 0.000 0.000 0.279 315 G C 0.249 175.250 174.900 0.168 0.000 1.024 315 G CA 1.448 46.549 45.100 0.001 0.000 0.813 315 G HN 1.901 nan 8.290 nan 0.000 0.518 322 R N 3.738 124.147 120.500 -0.152 0.000 2.428 322 R HA 0.860 5.200 4.340 0.000 0.000 0.294 322 R C -1.240 174.839 176.300 -0.369 0.000 1.000 322 R CA -0.648 55.278 56.100 -0.290 0.000 0.960 322 R CB 2.068 32.145 30.300 -0.371 0.000 1.076 322 R HN 0.390 nan 8.270 nan 0.000 0.475 323 V N 2.339 121.974 119.914 -0.464 0.000 2.760 323 V HA 0.438 4.558 4.120 0.000 0.000 0.309 323 V C -0.860 175.010 176.094 -0.375 0.000 1.077 323 V CA -0.854 61.261 62.300 -0.307 0.000 0.910 323 V CB 2.631 34.378 31.823 -0.127 0.000 1.008 323 V HN 0.657 nan 8.190 nan 0.000 0.424 324 W N 2.300 123.612 121.300 0.020 0.000 2.702 324 W HA 0.798 5.458 4.660 0.000 0.000 0.331 324 W C 0.161 176.551 176.519 -0.216 0.000 1.049 324 W CA -0.357 57.006 57.345 0.031 0.000 1.230 324 W CB 2.066 31.683 29.460 0.263 0.000 1.408 324 W HN 0.676 nan 8.180 nan 0.000 0.492 325 S N 0.750 116.293 115.700 -0.260 0.000 2.688 325 S HA 0.067 4.537 4.470 0.000 0.000 0.269 325 S C -0.497 173.736 174.600 -0.612 0.000 1.060 325 S CA -0.571 57.141 58.200 -0.814 0.000 0.844 325 S CB 0.144 63.090 63.200 -0.424 0.000 1.095 325 S HN 0.627 nan 8.310 nan 0.000 0.466 326 N N 1.093 119.378 118.700 -0.692 0.000 2.204 326 N HA 0.306 5.046 4.740 0.000 0.000 0.219 326 N C -0.166 175.282 175.510 -0.104 0.000 1.151 326 N CA -0.446 52.506 53.050 -0.163 0.000 0.867 326 N CB 0.030 38.616 38.487 0.166 0.000 1.043 326 N HN 0.497 nan 8.380 nan 0.000 0.516 327 I N 1.982 122.367 120.570 -0.307 0.000 2.517 327 I HA 0.166 4.336 4.170 0.000 0.000 0.285 327 I C -1.894 174.069 176.117 -0.257 0.000 1.106 327 I CA -1.733 59.265 61.300 -0.503 0.000 1.402 327 I CB 0.122 37.821 38.000 -0.502 0.000 1.399 327 I HN -0.148 nan 8.210 nan 0.000 0.535 328 P HA -0.225 nan 4.420 nan 0.000 0.267 328 P C 0.384 177.671 177.300 -0.023 0.000 1.158 328 P CA 0.612 63.688 63.100 -0.039 0.000 0.756 328 P CB 0.380 32.087 31.700 0.012 0.000 0.766 329 A N 2.276 125.106 122.820 0.016 0.000 2.715 329 A HA -0.249 4.071 4.320 0.000 0.000 0.301 329 A C 1.144 178.733 177.584 0.008 0.000 1.515 329 A CA 0.997 53.044 52.037 0.017 0.000 0.816 329 A CB -2.268 16.743 19.000 0.020 0.000 1.004 329 A HN 0.575 nan 8.150 nan 0.000 0.483 330 I N -1.445 119.122 120.570 -0.005 0.000 3.419 330 I HA 0.070 4.240 4.170 0.000 0.000 0.286 330 I C 1.852 177.973 176.117 0.008 0.000 1.268 330 I CA 1.168 62.463 61.300 -0.007 0.000 1.414 330 I CB -0.253 37.720 38.000 -0.044 0.000 1.074 330 I HN 0.442 nan 8.210 nan 0.000 0.457 331 R N -0.585 119.920 120.500 0.008 0.000 2.237 331 R HA 0.143 4.484 4.340 0.000 0.000 0.195 331 R C 2.011 178.331 176.300 0.033 0.000 0.956 331 R CA 0.925 57.028 56.100 0.005 0.000 1.029 331 R CB -0.104 30.192 30.300 -0.006 0.000 0.972 331 R HN 0.455 nan 8.270 nan 0.000 0.493 332 S N 0.387 116.102 115.700 0.024 0.000 2.603 332 S HA 0.014 4.484 4.470 0.000 0.000 0.220 332 S C 1.579 176.179 174.600 0.001 0.000 0.967 332 S CA 0.173 58.376 58.200 0.005 0.000 0.920 332 S CB 0.161 63.360 63.200 -0.002 0.000 0.773 332 S HN 0.153 nan 8.310 nan 0.000 0.529 333 R N 0.364 120.898 120.500 0.055 0.000 2.468 333 R HA 0.246 4.586 4.340 0.000 0.000 0.280 333 R C -0.195 176.228 176.300 0.204 0.000 0.963 333 R CA -0.329 55.837 56.100 0.110 0.000 1.083 333 R CB -0.040 30.333 30.300 0.122 0.000 1.200 333 R HN 0.488 nan 8.270 nan 0.000 0.541 334 H N -0.637 118.449 119.070 0.027 0.000 2.683 334 H HA 0.028 4.584 4.556 0.000 0.000 0.339 334 H C -1.135 174.217 175.328 0.041 0.000 1.081 334 H CA 0.178 56.261 56.048 0.058 0.000 1.432 334 H CB 0.490 30.251 29.762 -0.001 0.000 1.462 334 H HN 0.170 nan 8.280 nan 0.000 0.557 335 W N 5.219 126.202 121.300 -0.528 0.000 2.351 335 W HA 0.377 5.037 4.660 0.000 0.000 0.320 335 W C -0.312 175.916 176.519 -0.484 0.000 0.947 335 W CA -0.884 56.238 57.345 -0.373 0.000 1.565 335 W CB 0.457 29.778 29.460 -0.232 0.000 1.409 335 W HN 0.816 nan 8.180 nan 0.000 0.399 336 A N 3.709 126.353 122.820 -0.293 0.000 2.863 336 A HA 0.064 4.384 4.320 0.000 0.000 0.246 336 A C 0.641 178.203 177.584 -0.038 0.000 1.772 336 A CA 0.698 52.652 52.037 -0.137 0.000 1.456 336 A CB -0.431 18.552 19.000 -0.029 0.000 0.930 336 A HN 0.591 nan 8.150 nan 0.000 0.630 337 L N 0.072 121.308 121.223 0.022 0.000 3.087 337 L HA 0.290 4.630 4.340 0.000 0.000 0.169 337 L C 0.801 177.696 176.870 0.042 0.000 1.276 337 L CA 0.654 55.539 54.840 0.074 0.000 0.865 337 L CB -0.098 42.087 42.059 0.210 0.000 1.368 337 L HN 0.128 nan 8.230 nan 0.000 0.548 338 V N 2.138 122.073 119.914 0.034 0.000 2.780 338 V HA 0.005 4.125 4.120 0.000 0.000 0.301 338 V C 0.727 176.826 176.094 0.008 0.000 1.168 338 V CA 0.689 62.990 62.300 0.003 0.000 1.305 338 V CB -0.708 31.101 31.823 -0.023 0.000 0.858 338 V HN 0.616 nan 8.190 nan 0.000 0.502 339 S N 2.874 118.578 115.700 0.007 0.000 2.652 339 S HA 0.357 4.827 4.470 0.000 0.000 0.270 339 S C 0.787 175.395 174.600 0.013 0.000 1.243 339 S CA -0.003 58.206 58.200 0.014 0.000 0.999 339 S CB 1.828 65.035 63.200 0.012 0.000 0.973 339 S HN 0.769 nan 8.310 nan 0.000 0.544 340 E N 0.806 121.018 120.200 0.021 0.000 2.046 340 E HA -0.130 4.220 4.350 0.000 0.000 0.190 340 E C 1.870 178.481 176.600 0.017 0.000 0.982 340 E CA 1.804 58.218 56.400 0.023 0.000 0.800 340 E CB -0.555 29.165 29.700 0.032 0.000 0.756 340 E HN 0.860 nan 8.360 nan 0.000 0.449 341 E N 0.317 120.526 120.200 0.016 0.000 2.086 341 E HA -0.306 4.044 4.350 0.000 0.000 0.200 341 E C 1.881 178.485 176.600 0.007 0.000 1.012 341 E CA 1.798 58.205 56.400 0.012 0.000 0.812 341 E CB -0.110 29.597 29.700 0.011 0.000 0.743 341 E HN 0.432 nan 8.360 nan 0.000 0.453 342 E N 0.060 120.262 120.200 0.003 0.000 2.051 342 E HA -0.197 4.153 4.350 0.000 0.000 0.192 342 E C 2.185 178.783 176.600 -0.005 0.000 0.991 342 E CA 0.924 57.322 56.400 -0.003 0.000 0.799 342 E CB -0.147 29.549 29.700 -0.006 0.000 0.748 342 E HN 0.193 nan 8.360 nan 0.000 0.449 343 L N 1.069 122.290 121.223 -0.004 0.000 2.079 343 L HA -0.181 4.159 4.340 0.000 0.000 0.210 343 L C 2.165 179.034 176.870 -0.002 0.000 1.081 343 L CA 1.667 56.503 54.840 -0.006 0.000 0.752 343 L CB -0.466 41.591 42.059 -0.003 0.000 0.896 343 L HN -0.028 nan 8.230 nan 0.000 0.433 344 S N -0.908 114.795 115.700 0.004 0.000 2.383 344 S HA -0.141 4.330 4.470 0.000 0.000 0.227 344 S C 1.790 176.391 174.600 0.002 0.000 1.026 344 S CA 1.181 59.385 58.200 0.007 0.000 0.981 344 S CB -0.398 62.809 63.200 0.012 0.000 0.818 344 S HN 0.395 nan 8.310 nan 0.000 0.472 345 L N 1.916 123.139 121.223 -0.000 0.000 2.093 345 L HA 0.088 4.428 4.340 0.000 0.000 0.208 345 L C 1.981 178.847 176.870 -0.007 0.000 1.085 345 L CA 1.344 56.182 54.840 -0.003 0.000 0.755 345 L CB -0.592 41.464 42.059 -0.004 0.000 0.904 345 L HN 0.310 nan 8.230 nan 0.000 0.435 346 L N -0.889 120.329 121.223 -0.009 0.000 2.012 346 L HA -0.213 4.127 4.340 0.000 0.000 0.210 346 L C 2.412 179.274 176.870 -0.013 0.000 1.073 346 L CA 1.676 56.508 54.840 -0.014 0.000 0.748 346 L CB -0.392 41.656 42.059 -0.019 0.000 0.891 346 L HN 0.378 nan 8.230 nan 0.000 0.431 347 A N -0.993 121.821 122.820 -0.010 0.000 1.897 347 A HA -0.253 4.067 4.320 0.000 0.000 0.215 347 A C 2.199 179.779 177.584 -0.008 0.000 1.181 347 A CA 1.436 53.467 52.037 -0.010 0.000 0.620 347 A CB -0.604 18.392 19.000 -0.006 0.000 0.821 347 A HN 0.619 nan 8.150 nan 0.000 0.443 348 Q N -0.207 119.591 119.800 -0.004 0.000 2.226 348 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 348 Q C 1.158 177.155 176.000 -0.005 0.000 0.975 348 Q CA 1.837 57.639 55.803 -0.003 0.000 0.866 348 Q CB -0.135 28.603 28.738 -0.000 0.000 0.915 348 Q HN 0.667 nan 8.270 nan 0.000 0.440 349 N N -0.188 118.507 118.700 -0.007 0.000 2.416 349 N HA -0.049 4.691 4.740 0.000 0.000 0.177 349 N C 0.952 176.457 175.510 -0.010 0.000 1.036 349 N CA 0.626 53.672 53.050 -0.008 0.000 0.901 349 N CB 0.203 38.685 38.487 -0.009 0.000 0.976 349 N HN 0.096 nan 8.380 nan 0.000 0.444 350 K N 0.662 121.055 120.400 -0.011 0.000 2.365 350 K HA 0.102 4.422 4.320 0.000 0.000 0.197 350 K C 1.410 178.002 176.600 -0.013 0.000 1.042 350 K CA 0.520 56.798 56.287 -0.014 0.000 0.987 350 K CB 0.174 32.663 32.500 -0.017 0.000 0.779 350 K HN 0.445 nan 8.250 nan 0.000 0.484 351 Q N 0.023 119.817 119.800 -0.011 0.000 2.212 351 Q HA 0.067 4.408 4.340 0.000 0.000 0.199 351 Q C 0.198 176.192 176.000 -0.009 0.000 0.950 351 Q CA 0.496 56.293 55.803 -0.010 0.000 0.863 351 Q CB 0.363 29.096 28.738 -0.008 0.000 0.944 351 Q HN -0.023 nan 8.270 nan 0.000 0.465 352 S N 1.578 117.274 115.700 -0.008 0.000 3.489 352 S HA 0.300 4.770 4.470 0.000 0.000 0.227 352 S C -0.545 174.050 174.600 -0.007 0.000 1.360 352 S CA -0.399 57.797 58.200 -0.007 0.000 0.934 352 S CB 0.108 63.305 63.200 -0.005 0.000 1.410 352 S HN 0.336 nan 8.310 nan 0.000 0.483 362 K N 1.606 121.929 120.400 -0.128 0.000 2.259 362 K HA -0.189 4.131 4.320 0.000 0.000 0.206 362 K C 1.897 178.411 176.600 -0.144 0.000 1.044 362 K CA 1.530 57.737 56.287 -0.133 0.000 0.931 362 K CB -0.322 32.109 32.500 -0.115 0.000 0.726 362 K HN 0.213 nan 8.250 nan 0.000 0.467 363 L N 0.527 121.670 121.223 -0.134 0.000 1.948 363 L HA -0.172 4.168 4.340 0.000 0.000 0.212 363 L C 2.679 179.463 176.870 -0.143 0.000 1.074 363 L CA 1.897 56.660 54.840 -0.128 0.000 0.753 363 L CB -1.984 40.009 42.059 -0.109 0.000 0.888 363 L HN 0.252 nan 8.230 nan 0.000 0.432 364 V N -2.277 117.538 119.914 -0.164 0.000 2.871 364 V HA -0.093 4.027 4.120 0.000 0.000 0.256 364 V C 2.527 178.359 176.094 -0.437 0.000 1.082 364 V CA 1.252 63.424 62.300 -0.213 0.000 1.105 364 V CB -0.975 30.766 31.823 -0.137 0.000 0.713 364 V HN 0.427 nan 8.190 nan 0.000 0.473 365 K N 1.191 121.330 120.400 -0.434 0.000 2.189 365 K HA -0.245 4.075 4.320 0.000 0.000 0.207 365 K C 1.540 177.903 176.600 -0.396 0.000 1.046 365 K CA 2.093 58.073 56.287 -0.512 0.000 0.928 365 K CB -0.225 32.096 32.500 -0.298 0.000 0.720 365 K HN 0.585 nan 8.250 nan 0.000 0.458 366 N N -0.179 118.376 118.700 -0.241 0.000 2.314 366 N HA 0.007 4.747 4.740 0.000 0.000 0.200 366 N C 0.642 176.116 175.510 -0.059 0.000 1.135 366 N CA 0.247 53.220 53.050 -0.128 0.000 0.835 366 N CB 0.236 38.667 38.487 -0.093 0.000 0.989 366 N HN 0.253 nan 8.380 nan 0.000 0.478 367 C N -0.684 118.574 119.300 -0.071 0.000 2.563 367 C HA 0.219 4.679 4.460 0.000 0.000 0.268 367 C C 2.089 177.258 174.990 0.298 0.000 1.365 367 C CA -0.260 58.807 59.018 0.082 0.000 1.754 367 C CB -1.222 26.580 27.740 0.103 0.000 1.932 367 C HN 0.427 nan 8.230 nan 0.000 0.536 368 F N 0.418 120.378 119.950 0.016 0.000 2.710 368 F HA 0.043 4.570 4.527 0.000 0.000 0.298 368 F C 2.163 178.058 175.800 0.158 0.000 1.137 368 F CA 0.018 58.083 58.000 0.108 0.000 1.444 368 F CB -0.281 38.844 39.000 0.208 0.000 1.111 368 F HN 0.179 nan 8.300 nan 0.000 0.580 369 L N 0.785 122.137 121.223 0.215 0.000 2.013 369 L HA -0.187 4.153 4.340 0.000 0.000 0.212 369 L C -0.522 176.418 176.870 0.116 0.000 1.073 369 L CA 1.770 56.670 54.840 0.101 0.000 0.753 369 L CB -2.102 39.965 42.059 0.014 0.000 0.890 369 L HN 0.042 nan 8.230 nan 0.000 0.432 370 P HA -0.152 nan 4.420 nan 0.000 0.223 370 P C 1.716 179.085 177.300 0.114 0.000 1.144 370 P CA 1.121 64.254 63.100 0.056 0.000 0.783 370 P CB 0.054 31.747 31.700 -0.012 0.000 0.771 371 L N -1.534 119.784 121.223 0.158 0.000 2.395 371 L HA -0.013 4.327 4.340 0.000 0.000 0.218 371 L C 2.482 179.618 176.870 0.443 0.000 1.130 371 L CA 0.564 55.514 54.840 0.184 0.000 0.826 371 L CB -0.388 41.714 42.059 0.071 0.000 0.941 371 L HN -0.121 nan 8.230 nan 0.000 0.451 372 R N 0.958 121.763 120.500 0.507 0.000 2.152 372 R HA -0.209 4.131 4.340 0.000 0.000 0.232 372 R C 1.891 178.261 176.300 0.117 0.000 1.117 372 R CA 1.199 57.506 56.100 0.344 0.000 0.981 372 R CB -0.119 30.198 30.300 0.028 0.000 0.870 372 R HN 0.129 nan 8.270 nan 0.000 0.451 373 E N -1.530 118.680 120.200 0.016 0.000 2.502 373 E HA -0.054 4.296 4.350 0.000 0.000 0.194 373 E C 0.275 176.572 176.600 -0.504 0.000 1.062 373 E CA 0.756 57.021 56.400 -0.225 0.000 0.867 373 E CB 0.104 29.631 29.700 -0.288 0.000 0.888 373 E HN 0.506 nan 8.360 nan 0.000 0.510 374 Y N -2.329 117.796 120.300 -0.292 0.000 2.589 374 Y HA 0.326 4.876 4.550 0.000 0.000 0.271 374 Y C 0.167 175.613 175.900 -0.757 0.000 1.107 374 Y CA -0.202 57.532 58.100 -0.611 0.000 1.273 374 Y CB 0.562 38.438 38.460 -0.972 0.000 1.266 374 Y HN -0.148 nan 8.280 nan 0.000 0.504 375 F N 0.007 120.047 119.950 0.150 0.000 2.618 375 F HA 0.425 4.952 4.527 0.000 0.000 0.332 375 F C 0.206 176.055 175.800 0.083 0.000 1.061 375 F CA -1.761 56.276 58.000 0.060 0.000 0.974 375 F CB 0.907 39.852 39.000 -0.092 0.000 1.310 375 F HN -0.497 nan 8.300 nan 0.000 0.491 376 K N 0.959 121.476 120.400 0.196 0.000 2.451 376 K HA 0.028 4.348 4.320 0.000 0.000 0.280 376 K C -1.394 175.074 176.600 -0.219 0.000 1.020 376 K CA -0.069 56.174 56.287 -0.073 0.000 1.008 376 K CB 0.348 32.703 32.500 -0.242 0.000 0.917 376 K HN 0.590 nan 8.250 nan 0.000 0.478 377 Y N 4.889 125.008 120.300 -0.301 0.000 2.342 377 Y HA 0.345 4.895 4.550 0.000 0.000 0.334 377 Y C -1.462 174.222 175.900 -0.360 0.000 1.067 377 Y CA -0.942 57.001 58.100 -0.260 0.000 1.128 377 Y CB 0.625 39.022 38.460 -0.105 0.000 1.200 377 Y HN 0.420 nan 8.280 nan 0.000 0.464 378 F N 4.715 124.395 119.950 -0.449 0.000 2.444 378 F HA 0.444 4.971 4.527 0.000 0.000 0.342 378 F C 0.772 176.189 175.800 -0.638 0.000 1.121 378 F CA -0.718 57.041 58.000 -0.402 0.000 0.997 378 F CB 1.611 40.522 39.000 -0.149 0.000 1.130 378 F HN 0.802 nan 8.300 nan 0.000 0.454 379 S N 0.000 115.554 115.700 -0.244 0.000 2.498 379 S HA 0.000 4.470 4.470 0.000 0.000 0.327 379 S CA 0.000 58.078 58.200 -0.202 0.000 1.107 379 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517