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 3a77_1_C DATA FIRST_RESID 189 DATA SEQUENCE ENPLKRLLVP GEEWEFEVTA FYRGRQVFQQ TISCPEGLRL VGSXXXXXTL DATA SEQUENCE PGWPVTLPDP GMSLTDRGVM SYVRHVLScL GGGLALWRAG QWLWAQRLGH DATA SEQUENCE cHTYWAVSEE LLPNSGHGPD GEVPKDKEGG VFDLGPFIVD LITFTEGSGR DATA SEQUENCE SPRYALWFCV GESWPQDQPW TKRLVMVKVV PTCLRALVEM ARVGGASXLE DATA SEQUENCE NTVDLHISNS HPLXLTSDQY KAYLQDLVEG MDFQGPGE 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 189 E HA 0.000 nan 4.350 nan 0.000 0.291 189 E C 0.000 176.553 176.600 -0.078 0.000 1.382 189 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 189 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 190 N N 2.007 120.627 118.700 -0.132 0.000 2.437 190 N HA 0.293 5.031 4.740 -0.003 0.000 0.243 190 N C -1.401 173.885 175.510 -0.374 0.000 1.041 190 N CA -1.907 50.916 53.050 -0.379 0.000 0.940 190 N CB 1.582 39.976 38.487 -0.155 0.000 1.133 190 N HN 0.361 nan 8.380 nan 0.000 0.506 191 P HA -0.142 nan 4.420 nan 0.000 0.218 191 P C 1.325 178.512 177.300 -0.188 0.000 1.148 191 P CA 0.995 63.925 63.100 -0.283 0.000 0.822 191 P CB 0.470 32.010 31.700 -0.266 0.000 0.784 192 L N -0.525 120.571 121.223 -0.212 0.000 2.201 192 L HA -0.053 4.286 4.340 -0.003 0.000 0.212 192 L C 2.552 179.409 176.870 -0.021 0.000 1.105 192 L CA 1.209 56.008 54.840 -0.069 0.000 0.775 192 L CB -0.856 41.200 42.059 -0.006 0.000 0.913 192 L HN -0.042 nan 8.230 nan 0.000 0.440 193 K N 0.277 120.656 120.400 -0.036 0.000 2.360 193 K HA -0.107 4.211 4.320 -0.003 0.000 0.201 193 K C 2.060 178.685 176.600 0.042 0.000 1.046 193 K CA 0.665 56.964 56.287 0.020 0.000 0.945 193 K CB -0.017 32.490 32.500 0.012 0.000 0.750 193 K HN 0.316 nan 8.250 nan 0.000 0.464 194 R N 0.219 120.728 120.500 0.016 0.000 2.193 194 R HA -0.096 4.242 4.340 -0.003 0.000 0.229 194 R C 1.810 178.173 176.300 0.105 0.000 1.110 194 R CA 0.530 56.654 56.100 0.040 0.000 0.988 194 R CB -0.164 30.138 30.300 0.004 0.000 0.871 194 R HN 0.057 nan 8.270 nan 0.000 0.458 195 L N 0.408 121.702 121.223 0.119 0.000 2.131 195 L HA -0.152 4.186 4.340 -0.003 0.000 0.210 195 L C 1.970 179.103 176.870 0.438 0.000 1.092 195 L CA 1.641 56.636 54.840 0.259 0.000 0.759 195 L CB -0.293 41.858 42.059 0.154 0.000 0.903 195 L HN 0.177 nan 8.230 nan 0.000 0.435 196 L N -1.412 119.961 121.223 0.249 0.000 2.298 196 L HA 0.080 4.419 4.340 -0.003 0.000 0.209 196 L C 0.806 177.751 176.870 0.126 0.000 1.084 196 L CA -0.245 54.708 54.840 0.188 0.000 0.816 196 L CB -0.216 41.929 42.059 0.143 0.000 0.967 196 L HN 0.052 nan 8.230 nan 0.000 0.460 197 V N -0.376 119.605 119.914 0.112 0.000 2.694 197 V HA 0.115 4.233 4.120 -0.003 0.000 0.306 197 V C -2.054 174.086 176.094 0.077 0.000 1.054 197 V CA -1.586 60.764 62.300 0.082 0.000 1.161 197 V CB -0.525 31.339 31.823 0.068 0.000 0.916 197 V HN 0.034 nan 8.190 nan 0.000 0.490 198 P HA 0.400 nan 4.420 nan 0.000 0.271 198 P C 0.791 178.123 177.300 0.053 0.000 1.220 198 P CA 1.045 64.177 63.100 0.052 0.000 0.768 198 P CB 1.175 32.903 31.700 0.047 0.000 0.848 199 G N 2.292 111.126 108.800 0.056 0.000 2.352 199 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.204 199 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.204 199 G C 0.031 174.974 174.900 0.072 0.000 1.004 199 G CA -0.427 44.706 45.100 0.056 0.000 0.648 199 G HN 0.527 nan 8.290 nan 0.000 0.491 200 E N 2.232 122.488 120.200 0.093 0.000 1.996 200 E HA 0.311 4.660 4.350 -0.003 0.000 0.280 200 E C 0.021 176.731 176.600 0.183 0.000 1.092 200 E CA -0.020 56.460 56.400 0.133 0.000 0.862 200 E CB 0.550 30.352 29.700 0.170 0.000 1.066 200 E HN 0.620 nan 8.360 nan 0.000 0.396 201 E N 2.484 122.777 120.200 0.155 0.000 2.290 201 E HA 0.036 4.384 4.350 -0.003 0.000 0.277 201 E C -0.468 176.284 176.600 0.253 0.000 1.035 201 E CA -0.289 56.217 56.400 0.176 0.000 0.873 201 E CB 0.624 30.396 29.700 0.120 0.000 1.029 201 E HN 0.219 nan 8.360 nan 0.000 0.419 202 W N 2.371 123.626 121.300 -0.075 0.000 2.272 202 W HA 0.121 4.779 4.660 -0.003 0.000 0.318 202 W C 0.668 176.928 176.519 -0.430 0.000 1.255 202 W CA -0.737 56.421 57.345 -0.312 0.000 1.200 202 W CB 0.314 29.441 29.460 -0.555 0.000 1.170 202 W HN 0.481 nan 8.180 nan 0.000 0.549 203 E N 2.771 122.838 120.200 -0.222 0.000 2.289 203 E HA 0.301 4.649 4.350 -0.003 0.000 0.278 203 E C -1.450 174.919 176.600 -0.386 0.000 1.032 203 E CA -0.252 56.025 56.400 -0.206 0.000 0.854 203 E CB 0.384 29.991 29.700 -0.154 0.000 1.046 203 E HN 0.204 nan 8.360 nan 0.000 0.409 204 F N 2.771 122.715 119.950 -0.010 0.000 2.467 204 F HA 0.233 4.758 4.527 -0.003 0.000 0.336 204 F C 0.350 176.119 175.800 -0.051 0.000 1.123 204 F CA -0.837 57.156 58.000 -0.011 0.000 0.964 204 F CB 1.729 40.751 39.000 0.036 0.000 1.136 204 F HN 0.456 nan 8.300 nan 0.000 0.447 205 E N 3.466 123.725 120.200 0.098 0.000 2.115 205 E HA 0.448 4.797 4.350 -0.003 0.000 0.282 205 E C -1.465 175.172 176.600 0.061 0.000 0.987 205 E CA -0.426 55.987 56.400 0.022 0.000 0.797 205 E CB 1.195 30.868 29.700 -0.046 0.000 1.086 205 E HN 0.433 nan 8.360 nan 0.000 0.397 206 V N 4.463 124.418 119.914 0.068 0.000 2.398 206 V HA 0.332 4.450 4.120 -0.003 0.000 0.286 206 V C -0.195 175.947 176.094 0.081 0.000 1.026 206 V CA -0.493 61.871 62.300 0.107 0.000 0.868 206 V CB 1.693 33.632 31.823 0.195 0.000 0.982 206 V HN 0.704 nan 8.190 nan 0.000 0.443 207 T N 4.205 118.782 114.554 0.039 0.000 2.881 207 T HA 0.707 5.055 4.350 -0.003 0.000 0.291 207 T C -0.125 174.511 174.700 -0.107 0.000 0.990 207 T CA -0.321 61.732 62.100 -0.079 0.000 0.976 207 T CB 1.640 70.435 68.868 -0.122 0.000 0.970 207 T HN 0.877 nan 8.240 nan 0.000 0.438 208 A N 3.135 125.858 122.820 -0.162 0.000 2.312 208 A HA 0.903 5.221 4.320 -0.003 0.000 0.326 208 A C -1.085 176.237 177.584 -0.436 0.000 1.172 208 A CA -0.609 51.359 52.037 -0.115 0.000 0.821 208 A CB 0.450 19.415 19.000 -0.059 0.000 1.166 208 A HN 0.740 nan 8.150 nan 0.000 0.493 209 F N 0.593 120.618 119.950 0.125 0.000 2.539 209 F HA 0.397 4.923 4.527 -0.003 0.000 0.318 209 F C -0.661 175.306 175.800 0.279 0.000 1.135 209 F CA -0.178 57.903 58.000 0.135 0.000 0.915 209 F CB 1.792 40.929 39.000 0.228 0.000 1.176 209 F HN 0.525 nan 8.300 nan 0.000 0.440 210 Y N 2.998 123.462 120.300 0.273 0.000 2.356 210 Y HA 0.372 4.920 4.550 -0.003 0.000 0.334 210 Y C 0.727 176.726 175.900 0.164 0.000 0.958 210 Y CA -1.313 56.904 58.100 0.196 0.000 1.196 210 Y CB 1.155 39.700 38.460 0.143 0.000 1.137 210 Y HN 0.554 nan 8.280 nan 0.000 0.485 211 R N 2.648 123.319 120.500 0.284 0.000 3.422 211 R HA -0.208 4.130 4.340 -0.003 0.000 0.267 211 R C 0.786 177.164 176.300 0.130 0.000 1.074 211 R CA 0.797 56.983 56.100 0.144 0.000 0.718 211 R CB -1.746 28.622 30.300 0.113 0.000 1.157 211 R HN 1.271 nan 8.270 nan 0.000 0.440 212 G N -0.547 108.352 108.800 0.165 0.000 2.179 212 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.260 212 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.260 212 G C 0.114 175.178 174.900 0.274 0.000 0.977 212 G CA 0.619 45.788 45.100 0.115 0.000 0.641 212 G HN 0.533 nan 8.290 nan 0.000 0.533 213 R N 0.928 121.617 120.500 0.315 0.000 2.229 213 R HA 0.470 4.808 4.340 -0.003 0.000 0.328 213 R C 0.464 176.913 176.300 0.249 0.000 1.009 213 R CA -0.502 55.762 56.100 0.274 0.000 0.864 213 R CB 0.472 30.874 30.300 0.171 0.000 1.085 213 R HN 0.385 nan 8.270 nan 0.000 0.453 214 Q N 3.508 123.418 119.800 0.183 0.000 2.271 214 Q HA 0.070 4.408 4.340 -0.003 0.000 0.273 214 Q C 0.318 176.198 176.000 -0.200 0.000 1.051 214 Q CA -0.039 55.604 55.803 -0.268 0.000 0.901 214 Q CB 0.915 29.506 28.738 -0.245 0.000 1.174 214 Q HN 0.651 nan 8.270 nan 0.000 0.385 215 V N 2.105 121.839 119.914 -0.300 0.000 3.432 215 V HA 0.493 4.611 4.120 -0.003 0.000 0.298 215 V C -0.443 175.598 176.094 -0.088 0.000 1.464 215 V CA -0.348 61.821 62.300 -0.217 0.000 1.046 215 V CB -0.067 31.511 31.823 -0.409 0.000 0.887 215 V HN 0.625 nan 8.190 nan 0.000 0.441 216 F N 0.725 120.485 119.950 -0.318 0.000 2.690 216 F HA 0.664 5.189 4.527 -0.003 0.000 0.311 216 F C -1.424 174.246 175.800 -0.216 0.000 1.111 216 F CA -0.439 57.429 58.000 -0.219 0.000 1.003 216 F CB 1.574 40.462 39.000 -0.187 0.000 1.283 216 F HN 0.106 nan 8.300 nan 0.000 0.442 217 Q N 5.098 124.361 119.800 -0.895 0.000 2.295 217 Q HA 0.451 4.789 4.340 -0.003 0.000 0.268 217 Q C -2.129 173.411 176.000 -0.767 0.000 1.010 217 Q CA -0.581 54.864 55.803 -0.596 0.000 0.856 217 Q CB 2.323 30.866 28.738 -0.325 0.000 1.349 217 Q HN 0.844 nan 8.270 nan 0.000 0.412 218 Q N 1.849 121.386 119.800 -0.438 0.000 2.353 218 Q HA 0.452 4.790 4.340 -0.003 0.000 0.275 218 Q C -1.619 174.330 176.000 -0.085 0.000 1.029 218 Q CA -0.463 55.182 55.803 -0.263 0.000 0.848 218 Q CB 2.628 31.280 28.738 -0.143 0.000 1.390 218 Q HN 0.619 nan 8.270 nan 0.000 0.401 219 T N 4.107 118.602 114.554 -0.099 0.000 2.767 219 T HA 0.557 4.905 4.350 -0.003 0.000 0.284 219 T C -0.518 174.122 174.700 -0.100 0.000 0.973 219 T CA -0.346 61.707 62.100 -0.078 0.000 0.996 219 T CB 0.371 69.172 68.868 -0.112 0.000 0.927 219 T HN 0.338 nan 8.240 nan 0.000 0.456 220 I N 2.340 122.878 120.570 -0.053 0.000 2.608 220 I HA 0.493 4.661 4.170 -0.003 0.000 0.295 220 I C -0.023 176.072 176.117 -0.037 0.000 1.049 220 I CA -0.776 60.432 61.300 -0.152 0.000 1.063 220 I CB 2.122 40.047 38.000 -0.124 0.000 1.248 220 I HN 0.499 nan 8.210 nan 0.000 0.424 221 S N 3.737 119.339 115.700 -0.163 0.000 2.647 221 S HA 0.608 5.076 4.470 -0.003 0.000 0.300 221 S C -1.058 173.510 174.600 -0.052 0.000 1.129 221 S CA -0.518 57.666 58.200 -0.026 0.000 1.029 221 S CB 1.895 65.062 63.200 -0.054 0.000 1.007 221 S HN 0.764 nan 8.310 nan 0.000 0.484 222 C N 5.439 124.803 119.300 0.107 0.000 3.046 222 C HA 0.495 4.953 4.460 -0.003 0.000 0.388 222 C C -2.162 172.931 174.990 0.172 0.000 1.041 222 C CA -1.460 57.648 59.018 0.151 0.000 1.241 222 C CB 0.925 28.814 27.740 0.247 0.000 1.638 222 C HN 0.637 nan 8.230 nan 0.000 0.539 223 P HA -0.079 nan 4.420 nan 0.000 0.216 223 P C 0.581 177.941 177.300 0.101 0.000 1.150 223 P CA 1.572 64.738 63.100 0.110 0.000 0.843 223 P CB 0.246 31.993 31.700 0.078 0.000 0.787 224 E N -1.001 119.252 120.200 0.088 0.000 2.437 224 E HA 0.320 4.668 4.350 -0.003 0.000 0.189 224 E C 1.173 177.823 176.600 0.082 0.000 1.054 224 E CA 0.368 56.782 56.400 0.023 0.000 0.874 224 E CB -0.606 29.073 29.700 -0.036 0.000 1.011 224 E HN 0.138 nan 8.360 nan 0.000 0.474 225 G N 0.465 109.365 108.800 0.166 0.000 2.553 225 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.242 225 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.242 225 G C -0.531 174.440 174.900 0.119 0.000 1.277 225 G CA -0.155 45.035 45.100 0.150 0.000 0.910 225 G HN 0.370 nan 8.290 nan 0.000 0.576 226 L N -3.048 118.201 121.223 0.043 0.000 2.303 226 L HA 1.031 5.369 4.340 -0.003 0.000 0.256 226 L C -0.077 176.809 176.870 0.027 0.000 1.034 226 L CA -1.321 53.563 54.840 0.073 0.000 0.832 226 L CB 1.989 44.064 42.059 0.027 0.000 1.403 226 L HN 0.841 nan 8.230 nan 0.000 0.419 227 R N 1.132 121.651 120.500 0.031 0.000 2.514 227 R HA 0.628 4.966 4.340 -0.003 0.000 0.296 227 R C -1.564 174.716 176.300 -0.033 0.000 1.012 227 R CA -0.657 55.430 56.100 -0.022 0.000 0.897 227 R CB 1.946 32.228 30.300 -0.030 0.000 1.184 227 R HN 0.640 nan 8.270 nan 0.000 0.440 228 L N 4.856 126.034 121.223 -0.075 0.000 2.315 228 L HA 0.388 4.726 4.340 -0.003 0.000 0.283 228 L C 0.353 177.186 176.870 -0.061 0.000 1.089 228 L CA -0.515 54.282 54.840 -0.070 0.000 0.833 228 L CB 0.755 42.762 42.059 -0.086 0.000 1.170 228 L HN 0.379 nan 8.230 nan 0.000 0.442 229 V N -0.192 119.685 119.914 -0.063 0.000 3.158 229 V HA 0.797 4.915 4.120 -0.003 0.000 0.311 229 V C 0.462 176.525 176.094 -0.051 0.000 1.181 229 V CA -0.263 62.004 62.300 -0.054 0.000 1.054 229 V CB 1.649 33.438 31.823 -0.056 0.000 1.085 229 V HN 0.627 nan 8.190 nan 0.000 0.446 230 G N -1.008 107.771 108.800 -0.034 0.000 3.044 230 G HA2 0.391 4.349 3.960 -0.003 0.000 0.223 230 G HA3 0.391 4.349 3.960 -0.003 0.000 0.223 230 G C 0.519 175.404 174.900 -0.024 0.000 1.123 230 G CA 0.574 45.660 45.100 -0.022 0.000 0.765 230 G HN 1.181 nan 8.290 nan 0.000 0.546 238 L N 1.918 123.084 121.223 -0.095 0.000 2.354 238 L HA 0.707 5.045 4.340 -0.003 0.000 0.269 238 L C -2.174 174.629 176.870 -0.112 0.000 1.005 238 L CA -2.342 52.435 54.840 -0.105 0.000 0.819 238 L CB 2.183 44.180 42.059 -0.104 0.000 1.311 238 L HN 0.639 nan 8.230 nan 0.000 0.423 239 P HA 0.331 nan 4.420 nan 0.000 0.272 239 P C -0.209 177.031 177.300 -0.100 0.000 1.240 239 P CA 0.135 63.162 63.100 -0.121 0.000 0.791 239 P CB 1.030 32.631 31.700 -0.165 0.000 0.978 240 G N 0.228 109.003 108.800 -0.043 0.000 2.788 240 G HA2 -0.121 3.838 3.960 -0.003 0.000 0.686 240 G HA3 -0.121 3.838 3.960 -0.003 0.000 0.686 240 G C -1.101 173.845 174.900 0.076 0.000 1.147 240 G CA -0.845 44.273 45.100 0.029 0.000 0.755 240 G HN 0.601 nan 8.290 nan 0.000 0.634 241 W N 4.759 126.051 121.300 -0.012 0.000 2.446 241 W HA 0.425 5.083 4.660 -0.003 0.000 0.316 241 W C -1.810 174.704 176.519 -0.007 0.000 1.376 241 W CA -1.588 55.759 57.345 0.002 0.000 1.300 241 W CB 0.977 30.456 29.460 0.031 0.000 1.351 241 W HN 0.534 nan 8.180 nan 0.000 0.530 242 P HA 0.034 nan 4.420 nan 0.000 0.276 242 P C -0.735 176.624 177.300 0.098 0.000 1.253 242 P CA 0.198 63.270 63.100 -0.046 0.000 0.766 242 P CB 1.287 32.893 31.700 -0.156 0.000 0.845 243 V N 4.839 124.817 119.914 0.107 0.000 2.313 243 V HA 0.168 4.286 4.120 -0.003 0.000 0.278 243 V C 0.630 176.672 176.094 -0.087 0.000 1.017 243 V CA -0.203 62.161 62.300 0.108 0.000 0.823 243 V CB 1.063 32.963 31.823 0.129 0.000 1.010 243 V HN 0.475 nan 8.190 nan 0.000 0.443 244 T N 6.892 121.372 114.554 -0.123 0.000 2.761 244 T HA 0.444 4.792 4.350 -0.003 0.000 0.296 244 T C 0.152 174.597 174.700 -0.426 0.000 0.934 244 T CA -0.164 61.823 62.100 -0.188 0.000 1.091 244 T CB 0.316 69.136 68.868 -0.081 0.000 0.896 244 T HN 0.336 nan 8.240 nan 0.000 0.515 245 L N 6.742 127.778 121.223 -0.313 0.000 2.380 245 L HA 0.299 4.637 4.340 -0.003 0.000 0.273 245 L C -1.413 175.392 176.870 -0.108 0.000 1.138 245 L CA -1.922 52.738 54.840 -0.299 0.000 0.832 245 L CB 0.183 42.221 42.059 -0.035 0.000 1.124 245 L HN 0.382 nan 8.230 nan 0.000 0.454 246 P HA -0.016 nan 4.420 nan 0.000 0.272 246 P C -0.817 176.608 177.300 0.209 0.000 1.230 246 P CA -0.429 62.718 63.100 0.080 0.000 0.788 246 P CB 0.808 32.563 31.700 0.091 0.000 0.949 247 D N 2.385 122.874 120.400 0.148 0.000 2.425 247 D HA 0.011 4.650 4.640 -0.003 0.000 0.247 247 D C -1.119 175.305 176.300 0.208 0.000 1.147 247 D CA -1.633 52.450 54.000 0.138 0.000 0.879 247 D CB 0.855 41.706 40.800 0.085 0.000 1.179 247 D HN 0.211 nan 8.370 nan 0.000 0.456 248 P HA -0.065 nan 4.420 nan 0.000 0.228 248 P C 1.186 178.576 177.300 0.151 0.000 1.151 248 P CA 0.557 63.785 63.100 0.213 0.000 0.770 248 P CB 0.115 31.823 31.700 0.014 0.000 0.786 249 G N -0.098 108.765 108.800 0.105 0.000 2.484 249 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.218 249 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.218 249 G C 1.400 176.349 174.900 0.082 0.000 1.130 249 G CA 0.285 45.432 45.100 0.079 0.000 0.784 249 G HN 0.121 nan 8.290 nan 0.000 0.543 250 M N 1.300 120.959 119.600 0.098 0.000 2.619 250 M HA 0.086 4.564 4.480 -0.003 0.000 0.251 250 M C 2.111 178.459 176.300 0.081 0.000 1.106 250 M CA 1.266 56.616 55.300 0.083 0.000 1.086 250 M CB -0.203 32.448 32.600 0.085 0.000 1.465 250 M HN 0.447 nan 8.290 nan 0.000 0.506 251 S N -1.773 113.990 115.700 0.105 0.000 3.330 251 S HA 0.220 4.688 4.470 -0.003 0.000 0.259 251 S C 0.468 175.131 174.600 0.104 0.000 1.095 251 S CA -0.467 57.791 58.200 0.096 0.000 0.841 251 S CB 0.463 63.721 63.200 0.097 0.000 0.890 251 S HN 0.187 nan 8.310 nan 0.000 0.446 252 L N 1.882 123.186 121.223 0.136 0.000 2.472 252 L HA 0.559 4.897 4.340 -0.003 0.000 0.260 252 L C 1.611 178.527 176.870 0.077 0.000 1.209 252 L CA 0.948 55.857 54.840 0.115 0.000 0.817 252 L CB 0.741 42.879 42.059 0.131 0.000 1.106 252 L HN 0.468 nan 8.230 nan 0.000 0.479 253 T N -2.327 112.264 114.554 0.061 0.000 2.992 253 T HA 0.057 4.406 4.350 -0.003 0.000 0.255 253 T C -0.007 174.714 174.700 0.036 0.000 0.938 253 T CA -0.210 61.917 62.100 0.045 0.000 0.895 253 T CB -0.055 68.836 68.868 0.039 0.000 1.221 253 T HN 0.583 nan 8.240 nan 0.000 0.512 254 D N 1.696 122.118 120.400 0.037 0.000 2.346 254 D HA 0.343 4.981 4.640 -0.003 0.000 0.260 254 D C 1.469 177.781 176.300 0.021 0.000 1.252 254 D CA 0.252 54.268 54.000 0.026 0.000 0.895 254 D CB 1.343 42.158 40.800 0.024 0.000 1.097 254 D HN 0.350 nan 8.370 nan 0.000 0.489 255 R N 3.401 123.911 120.500 0.016 0.000 2.105 255 R HA -0.096 4.243 4.340 -0.003 0.000 0.239 255 R C 2.139 178.440 176.300 0.002 0.000 1.135 255 R CA 1.957 58.063 56.100 0.011 0.000 0.967 255 R CB -1.628 28.679 30.300 0.012 0.000 0.861 255 R HN 0.598 nan 8.270 nan 0.000 0.442 256 G N -0.246 108.555 108.800 0.001 0.000 2.453 256 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.215 256 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.215 256 G C 1.775 176.672 174.900 -0.006 0.000 1.201 256 G CA 1.248 46.344 45.100 -0.006 0.000 0.784 256 G HN 0.564 nan 8.290 nan 0.000 0.545 257 V N 0.825 120.739 119.914 0.001 0.000 2.427 257 V HA -0.091 4.027 4.120 -0.003 0.000 0.248 257 V C 2.814 178.918 176.094 0.017 0.000 1.051 257 V CA 2.235 64.545 62.300 0.016 0.000 1.048 257 V CB -0.269 31.567 31.823 0.022 0.000 0.666 257 V HN 0.447 nan 8.190 nan 0.000 0.456 258 M N -0.315 119.286 119.600 0.001 0.000 2.149 258 M HA -0.168 4.311 4.480 -0.003 0.000 0.261 258 M C 2.483 178.749 176.300 -0.056 0.000 1.064 258 M CA 2.265 57.553 55.300 -0.020 0.000 1.102 258 M CB -0.539 32.065 32.600 0.006 0.000 1.369 258 M HN 0.502 nan 8.290 nan 0.000 0.408 259 S N -0.313 115.346 115.700 -0.068 0.000 2.356 259 S HA -0.199 4.269 4.470 -0.003 0.000 0.223 259 S C 1.875 176.252 174.600 -0.372 0.000 1.032 259 S CA 1.231 59.329 58.200 -0.171 0.000 1.005 259 S CB -0.391 62.715 63.200 -0.156 0.000 0.867 259 S HN 0.536 nan 8.310 nan 0.000 0.449 260 Y N 2.108 122.195 120.300 -0.354 0.000 2.128 260 Y HA -0.131 4.417 4.550 -0.003 0.000 0.284 260 Y C 2.221 178.016 175.900 -0.175 0.000 1.154 260 Y CA 1.894 59.816 58.100 -0.297 0.000 1.149 260 Y CB -0.668 37.707 38.460 -0.141 0.000 0.976 260 Y HN 0.131 nan 8.280 nan 0.000 0.505 261 V N 0.863 120.704 119.914 -0.123 0.000 2.332 261 V HA -0.330 3.788 4.120 -0.003 0.000 0.248 261 V C 2.443 178.405 176.094 -0.219 0.000 1.055 261 V CA 2.290 64.431 62.300 -0.265 0.000 1.038 261 V CB -0.632 30.909 31.823 -0.471 0.000 0.651 261 V HN 0.361 nan 8.190 nan 0.000 0.450 262 R N -0.941 119.479 120.500 -0.133 0.000 2.096 262 R HA -0.135 4.203 4.340 -0.003 0.000 0.235 262 R C 2.243 178.578 176.300 0.058 0.000 1.127 262 R CA 1.673 57.759 56.100 -0.023 0.000 0.968 262 R CB -0.462 29.859 30.300 0.035 0.000 0.861 262 R HN 0.688 nan 8.270 nan 0.000 0.440 263 H N -0.533 118.451 119.070 -0.142 0.000 2.353 263 H HA -0.084 4.470 4.556 -0.003 0.000 0.300 263 H C 2.222 177.453 175.328 -0.162 0.000 1.090 263 H CA 1.151 57.115 56.048 -0.141 0.000 1.327 263 H CB 0.192 29.855 29.762 -0.165 0.000 1.383 263 H HN -0.014 nan 8.280 nan 0.000 0.508 264 V N 1.429 121.264 119.914 -0.133 0.000 2.295 264 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 264 V C 2.511 178.584 176.094 -0.035 0.000 1.049 264 V CA 1.433 63.659 62.300 -0.123 0.000 1.024 264 V CB -0.481 31.227 31.823 -0.191 0.000 0.648 264 V HN 0.358 nan 8.190 nan 0.000 0.447 265 L N -0.004 121.196 121.223 -0.038 0.000 2.191 265 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 265 L C 2.624 179.497 176.870 0.004 0.000 1.103 265 L CA 1.713 56.547 54.840 -0.009 0.000 0.769 265 L CB -0.631 41.422 42.059 -0.008 0.000 0.908 265 L HN 0.405 nan 8.230 nan 0.000 0.438 266 S N -0.272 115.432 115.700 0.007 0.000 2.406 266 S HA -0.155 4.313 4.470 -0.003 0.000 0.228 266 S C 2.067 176.691 174.600 0.039 0.000 1.020 266 S CA 1.214 59.421 58.200 0.012 0.000 0.965 266 S CB -0.184 63.009 63.200 -0.011 0.000 0.798 266 S HN 0.680 nan 8.310 nan 0.000 0.488 267 c N 0.311 118.941 118.600 0.051 0.000 2.673 267 c HA 0.436 5.004 4.570 -0.003 0.000 0.264 267 c C 2.257 176.393 174.090 0.078 0.000 1.304 267 c CA -0.506 55.890 56.329 0.112 0.000 1.727 267 c CB -1.750 40.830 42.510 0.117 0.000 1.932 267 c HN 0.494 nan 8.230 nan 0.000 0.563 268 L N 1.953 123.193 121.223 0.028 0.000 2.043 268 L HA 0.048 4.386 4.340 -0.003 0.000 0.212 268 L C 2.495 179.329 176.870 -0.061 0.000 1.075 268 L CA 1.803 56.635 54.840 -0.014 0.000 0.752 268 L CB -1.326 40.727 42.059 -0.010 0.000 0.891 268 L HN 0.685 nan 8.230 nan 0.000 0.432 269 G N -0.325 108.456 108.800 -0.031 0.000 2.672 269 G HA2 -0.432 3.526 3.960 -0.003 0.000 0.324 269 G HA3 -0.432 3.526 3.960 -0.003 0.000 0.324 269 G C 0.984 175.831 174.900 -0.087 0.000 1.286 269 G CA 0.407 45.470 45.100 -0.061 0.000 1.004 269 G HN 0.454 nan 8.290 nan 0.000 0.548 270 G N 0.225 108.949 108.800 -0.127 0.000 2.485 270 G HA2 0.372 4.330 3.960 -0.003 0.000 0.221 270 G HA3 0.372 4.330 3.960 -0.003 0.000 0.221 270 G C 1.790 176.634 174.900 -0.093 0.000 1.115 270 G CA 1.902 46.938 45.100 -0.106 0.000 0.751 270 G HN 2.723 nan 8.290 nan 0.000 0.567 271 G N -1.345 107.396 108.800 -0.098 0.000 2.631 271 G HA2 0.002 3.960 3.960 -0.003 0.000 0.504 271 G HA3 0.002 3.960 3.960 -0.003 0.000 0.504 271 G C -0.726 174.126 174.900 -0.080 0.000 1.306 271 G CA -0.295 44.758 45.100 -0.079 0.000 0.897 271 G HN 0.762 nan 8.290 nan 0.000 0.520 272 L N 1.293 122.461 121.223 -0.092 0.000 2.255 272 L HA 0.714 5.052 4.340 -0.003 0.000 0.289 272 L C 0.856 177.643 176.870 -0.138 0.000 1.046 272 L CA 0.324 55.084 54.840 -0.134 0.000 0.816 272 L CB 0.201 42.126 42.059 -0.223 0.000 1.197 272 L HN 1.602 nan 8.230 nan 0.000 0.427 273 A N 6.799 129.594 122.820 -0.042 0.000 2.309 273 A HA 0.631 4.949 4.320 -0.003 0.000 0.298 273 A C -0.908 176.740 177.584 0.107 0.000 1.165 273 A CA -0.552 51.531 52.037 0.076 0.000 0.821 273 A CB 1.008 20.121 19.000 0.189 0.000 1.102 273 A HN 0.703 nan 8.150 nan 0.000 0.500 274 L N 3.842 125.123 121.223 0.096 0.000 2.470 274 L HA 0.818 5.156 4.340 -0.003 0.000 0.268 274 L C -1.679 175.246 176.870 0.092 0.000 0.964 274 L CA -0.253 54.554 54.840 -0.056 0.000 0.839 274 L CB 1.472 43.365 42.059 -0.277 0.000 1.276 274 L HN 1.076 nan 8.230 nan 0.000 0.403 275 W N 4.413 125.656 121.300 -0.095 0.000 3.025 275 W HA 0.707 5.366 4.660 -0.002 0.000 0.343 275 W C -1.568 174.988 176.519 0.062 0.000 1.246 275 W CA -1.033 56.279 57.345 -0.055 0.000 1.178 275 W CB 0.885 30.340 29.460 -0.009 0.000 1.463 275 W HN 0.733 nan 8.180 nan 0.000 0.578 276 R N 1.699 122.327 120.500 0.214 0.000 2.532 276 R HA 0.815 5.153 4.340 -0.003 0.000 0.295 276 R C -1.350 175.101 176.300 0.251 0.000 0.968 276 R CA -0.664 55.471 56.100 0.058 0.000 0.916 276 R CB 1.695 31.842 30.300 -0.256 0.000 1.124 276 R HN 0.894 nan 8.270 nan 0.000 0.463 277 A N 3.196 126.189 122.820 0.288 0.000 2.499 277 A HA 0.582 4.900 4.320 -0.003 0.000 0.280 277 A C 0.255 178.000 177.584 0.267 0.000 1.135 277 A CA 0.023 52.257 52.037 0.328 0.000 0.744 277 A CB 0.931 20.204 19.000 0.455 0.000 1.213 277 A HN 1.120 nan 8.150 nan 0.000 0.434 278 G N 2.334 111.213 108.800 0.132 0.000 2.556 278 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.283 278 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.283 278 G C 0.942 175.877 174.900 0.058 0.000 1.177 278 G CA 0.882 46.051 45.100 0.116 0.000 0.978 278 G HN 1.741 nan 8.290 nan 0.000 0.554 279 Q N -0.646 119.211 119.800 0.095 0.000 2.403 279 Q HA 0.273 4.611 4.340 -0.003 0.000 0.203 279 Q C 0.279 176.186 176.000 -0.155 0.000 0.932 279 Q CA 0.113 55.906 55.803 -0.018 0.000 0.945 279 Q CB 0.277 28.969 28.738 -0.078 0.000 1.045 279 Q HN 0.520 nan 8.270 nan 0.000 0.511 280 W N 0.810 122.029 121.300 -0.135 0.000 2.551 280 W HA 0.497 5.155 4.660 -0.003 0.000 0.330 280 W C -0.929 175.338 176.519 -0.421 0.000 1.063 280 W CA -0.868 56.271 57.345 -0.343 0.000 1.222 280 W CB 1.396 30.488 29.460 -0.613 0.000 1.349 280 W HN -0.036 nan 8.180 nan 0.000 0.536 281 L N 2.752 123.854 121.223 -0.201 0.000 2.296 281 L HA 0.480 4.818 4.340 -0.003 0.000 0.286 281 L C -1.024 175.532 176.870 -0.524 0.000 1.023 281 L CA -0.942 53.750 54.840 -0.246 0.000 0.812 281 L CB 0.282 42.304 42.059 -0.061 0.000 1.223 281 L HN 0.383 nan 8.230 nan 0.000 0.421 282 W N 3.003 123.918 121.300 -0.643 0.000 2.706 282 W HA 0.828 5.486 4.660 -0.002 0.000 0.346 282 W C -0.317 175.566 176.519 -1.060 0.000 1.071 282 W CA -0.625 56.157 57.345 -0.938 0.000 1.206 282 W CB 1.839 30.423 29.460 -1.459 0.000 1.413 282 W HN 0.623 nan 8.180 nan 0.000 0.542 283 A N 1.654 124.204 122.820 -0.449 0.000 2.498 283 A HA 0.828 5.146 4.320 -0.003 0.000 0.298 283 A C -1.552 176.016 177.584 -0.027 0.000 1.075 283 A CA -0.763 51.129 52.037 -0.241 0.000 0.714 283 A CB 2.279 21.219 19.000 -0.100 0.000 1.299 283 A HN 0.628 nan 8.150 nan 0.000 0.407 284 Q N 0.687 120.562 119.800 0.124 0.000 2.295 284 Q HA 0.333 4.672 4.340 -0.003 0.000 0.268 284 Q C -1.327 174.717 176.000 0.074 0.000 1.010 284 Q CA -0.699 55.197 55.803 0.155 0.000 0.856 284 Q CB 1.843 30.756 28.738 0.292 0.000 1.349 284 Q HN 0.761 nan 8.270 nan 0.000 0.412 285 R N 5.142 125.660 120.500 0.030 0.000 2.205 285 R HA 0.223 4.561 4.340 -0.003 0.000 0.342 285 R C 0.030 176.297 176.300 -0.055 0.000 1.058 285 R CA 0.086 56.173 56.100 -0.022 0.000 0.904 285 R CB 0.175 30.456 30.300 -0.031 0.000 1.089 285 R HN 0.809 nan 8.270 nan 0.000 0.471 286 L N 2.910 124.087 121.223 -0.077 0.000 2.375 286 L HA 0.176 4.515 4.340 -0.003 0.000 0.215 286 L C 1.551 178.294 176.870 -0.211 0.000 1.108 286 L CA 0.548 55.320 54.840 -0.113 0.000 0.830 286 L CB -0.086 41.915 42.059 -0.098 0.000 0.959 286 L HN 0.629 nan 8.230 nan 0.000 0.457 287 G N -1.417 107.233 108.800 -0.250 0.000 2.773 287 G HA2 0.122 4.080 3.960 -0.003 0.000 0.186 287 G HA3 0.122 4.080 3.960 -0.003 0.000 0.186 287 G C 0.430 174.977 174.900 -0.588 0.000 1.411 287 G CA -0.269 44.546 45.100 -0.474 0.000 1.054 287 G HN 0.164 nan 8.290 nan 0.000 0.579 288 H N -1.573 117.469 119.070 -0.047 0.000 2.755 288 H HA 0.209 4.764 4.556 -0.003 0.000 0.273 288 H C 0.273 175.549 175.328 -0.086 0.000 1.055 288 H CA -0.490 55.520 56.048 -0.064 0.000 1.191 288 H CB -0.188 29.560 29.762 -0.024 0.000 1.536 288 H HN 0.110 nan 8.280 nan 0.000 0.529 289 c N 2.512 121.114 118.600 0.004 0.000 2.514 289 c HA 0.155 4.723 4.570 -0.003 0.000 0.392 289 c C 0.810 174.887 174.090 -0.022 0.000 1.294 289 c CA -0.475 55.881 56.329 0.044 0.000 1.957 289 c CB -0.861 41.695 42.510 0.077 0.000 2.541 289 c HN 0.437 nan 8.230 nan 0.000 0.569 290 H N 1.259 120.398 119.070 0.115 0.000 2.899 290 H HA 0.286 4.841 4.556 -0.003 0.000 0.303 290 H C 0.418 175.749 175.328 0.004 0.000 1.042 290 H CA 0.989 57.053 56.048 0.027 0.000 1.479 290 H CB 0.436 30.281 29.762 0.138 0.000 1.493 290 H HN 0.640 nan 8.280 nan 0.000 0.534 291 T N 4.164 118.662 114.554 -0.093 0.000 2.824 291 T HA 0.345 4.693 4.350 -0.003 0.000 0.282 291 T C -0.921 173.714 174.700 -0.109 0.000 0.993 291 T CA -0.722 61.419 62.100 0.067 0.000 0.967 291 T CB 0.517 69.487 68.868 0.170 0.000 0.960 291 T HN 0.329 nan 8.240 nan 0.000 0.441 292 Y N 1.944 122.498 120.300 0.424 0.000 2.509 292 Y HA 0.736 5.285 4.550 -0.003 0.000 0.341 292 Y C -0.052 176.099 175.900 0.418 0.000 1.038 292 Y CA -1.205 57.087 58.100 0.322 0.000 1.089 292 Y CB 1.418 39.964 38.460 0.143 0.000 1.241 292 Y HN 0.678 nan 8.280 nan 0.000 0.468 293 W N 0.331 121.742 121.300 0.185 0.000 2.975 293 W HA 0.940 5.599 4.660 -0.002 0.000 0.342 293 W C -1.850 174.637 176.519 -0.053 0.000 1.168 293 W CA -1.845 55.502 57.345 0.003 0.000 1.141 293 W CB 1.374 30.739 29.460 -0.159 0.000 1.445 293 W HN 0.792 nan 8.180 nan 0.000 0.560 294 A N 1.191 124.105 122.820 0.158 0.000 2.577 294 A HA 0.562 4.880 4.320 -0.003 0.000 0.297 294 A C -2.035 175.742 177.584 0.321 0.000 1.060 294 A CA -0.669 51.390 52.037 0.037 0.000 0.697 294 A CB 1.387 20.419 19.000 0.053 0.000 1.281 294 A HN 0.517 nan 8.150 nan 0.000 0.402 295 V N 1.651 121.746 119.914 0.302 0.000 2.407 295 V HA 0.733 4.851 4.120 -0.003 0.000 0.278 295 V C 0.553 176.791 176.094 0.239 0.000 1.037 295 V CA 0.438 62.934 62.300 0.326 0.000 0.900 295 V CB 1.112 33.163 31.823 0.379 0.000 0.983 295 V HN 1.109 nan 8.190 nan 0.000 0.459 296 S N 3.076 118.935 115.700 0.265 0.000 2.973 296 S HA 0.532 5.000 4.470 -0.003 0.000 0.317 296 S C -0.865 173.803 174.600 0.113 0.000 1.196 296 S CA -0.700 57.605 58.200 0.177 0.000 0.894 296 S CB 1.520 64.816 63.200 0.159 0.000 1.292 296 S HN 0.685 nan 8.310 nan 0.000 0.614 297 E N 1.340 121.579 120.200 0.066 0.000 2.385 297 E HA 0.264 4.612 4.350 -0.003 0.000 0.254 297 E C 0.850 177.537 176.600 0.146 0.000 1.228 297 E CA -0.339 56.064 56.400 0.005 0.000 0.956 297 E CB 0.166 29.858 29.700 -0.014 0.000 1.116 297 E HN 0.611 nan 8.360 nan 0.000 0.507 298 E N 0.063 120.311 120.200 0.080 0.000 2.268 298 E HA -0.057 4.291 4.350 -0.003 0.000 0.195 298 E C 0.459 177.266 176.600 0.344 0.000 0.995 298 E CA 0.413 56.932 56.400 0.199 0.000 0.836 298 E CB 0.011 29.791 29.700 0.133 0.000 0.763 298 E HN 0.289 nan 8.360 nan 0.000 0.491 299 L N 1.834 123.158 121.223 0.168 0.000 2.417 299 L HA 0.090 4.428 4.340 -0.003 0.000 0.268 299 L C 0.526 177.250 176.870 -0.244 0.000 1.158 299 L CA -0.648 54.205 54.840 0.021 0.000 0.819 299 L CB 0.565 42.585 42.059 -0.065 0.000 1.112 299 L HN 0.086 nan 8.230 nan 0.000 0.458 300 L N 5.955 126.849 121.223 -0.549 0.000 2.615 300 L HA 0.139 4.477 4.340 -0.003 0.000 0.271 300 L C -1.815 174.532 176.870 -0.872 0.000 1.183 300 L CA -0.810 53.295 54.840 -1.226 0.000 0.933 300 L CB 0.007 41.511 42.059 -0.925 0.000 1.199 300 L HN 0.418 nan 8.230 nan 0.000 0.487 301 P HA 0.133 nan 4.420 nan 0.000 0.272 301 P C -0.764 176.249 177.300 -0.477 0.000 1.223 301 P CA -0.366 62.392 63.100 -0.569 0.000 0.784 301 P CB 0.889 32.314 31.700 -0.457 0.000 0.923 302 N N -0.277 118.246 118.700 -0.296 0.000 2.434 302 N HA 0.137 4.875 4.740 -0.003 0.000 0.266 302 N C 1.558 176.960 175.510 -0.181 0.000 1.223 302 N CA -0.341 52.560 53.050 -0.249 0.000 0.972 302 N CB 0.125 38.517 38.487 -0.159 0.000 1.207 302 N HN 0.249 nan 8.380 nan 0.000 0.525 303 S N -0.156 115.452 115.700 -0.153 0.000 2.374 303 S HA -0.085 4.383 4.470 -0.003 0.000 0.227 303 S C 1.365 176.123 174.600 0.263 0.000 1.037 303 S CA 1.246 59.472 58.200 0.044 0.000 1.024 303 S CB -0.934 62.281 63.200 0.026 0.000 0.861 303 S HN 0.874 nan 8.310 nan 0.000 0.456 304 G N 1.367 110.226 108.800 0.099 0.000 2.651 304 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.315 304 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.315 304 G C 0.219 175.239 174.900 0.200 0.000 1.258 304 G CA 0.847 45.989 45.100 0.070 0.000 1.002 304 G HN 0.683 nan 8.290 nan 0.000 0.551 305 H N 2.138 121.212 119.070 0.006 0.000 2.519 305 H HA 0.440 4.995 4.556 -0.003 0.000 0.289 305 H C 1.372 176.630 175.328 -0.116 0.000 1.040 305 H CA 0.060 56.080 56.048 -0.047 0.000 1.165 305 H CB -0.208 29.516 29.762 -0.064 0.000 1.462 305 H HN 1.445 nan 8.280 nan 0.000 0.555 306 G N 1.822 110.625 108.800 0.005 0.000 2.685 306 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.387 306 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.387 306 G C -2.766 171.615 174.900 -0.865 0.000 1.324 306 G CA -0.988 43.868 45.100 -0.406 0.000 0.878 306 G HN 0.117 nan 8.290 nan 0.000 0.527 307 P HA 0.345 nan 4.420 nan 0.000 0.276 307 P C -0.083 176.705 177.300 -0.855 0.000 1.261 307 P CA -0.149 62.047 63.100 -1.506 0.000 0.800 307 P CB 0.799 31.548 31.700 -1.585 0.000 1.066 308 D N -0.804 119.035 120.400 -0.935 0.000 2.264 308 D HA 0.111 4.749 4.640 -0.003 0.000 0.208 308 D C 1.223 176.980 176.300 -0.905 0.000 0.966 308 D CA 1.394 54.839 54.000 -0.925 0.000 0.864 308 D CB -0.145 39.880 40.800 -1.292 0.000 0.933 308 D HN 0.668 nan 8.370 nan 0.000 0.499 309 G N -0.554 107.631 108.800 -1.025 0.000 2.320 309 G HA2 0.206 4.165 3.960 -0.003 0.000 0.296 309 G HA3 0.206 4.165 3.960 -0.003 0.000 0.296 309 G C -1.775 173.034 174.900 -0.152 0.000 1.306 309 G CA -0.846 44.001 45.100 -0.421 0.000 0.836 309 G HN -0.013 nan 8.290 nan 0.000 0.517 310 E N -0.273 120.016 120.200 0.148 0.000 2.179 310 E HA 0.547 4.895 4.350 -0.003 0.000 0.275 310 E C -0.208 176.554 176.600 0.270 0.000 0.945 310 E CA -0.684 55.773 56.400 0.094 0.000 0.792 310 E CB 1.840 31.508 29.700 -0.053 0.000 1.125 310 E HN 0.326 nan 8.360 nan 0.000 0.397 311 V N 7.058 127.143 119.914 0.284 0.000 2.529 311 V HA 0.128 4.246 4.120 -0.003 0.000 0.292 311 V C -1.718 174.442 176.094 0.109 0.000 1.028 311 V CA -0.983 61.459 62.300 0.237 0.000 1.074 311 V CB 0.320 32.278 31.823 0.225 0.000 0.958 311 V HN 0.707 nan 8.190 nan 0.000 0.481 312 P HA 0.179 nan 4.420 nan 0.000 0.274 312 P C -0.004 177.324 177.300 0.046 0.000 1.237 312 P CA -0.417 62.726 63.100 0.072 0.000 0.793 312 P CB 1.637 33.387 31.700 0.083 0.000 0.977 313 K N 0.674 121.088 120.400 0.023 0.000 2.329 313 K HA 0.010 4.328 4.320 -0.003 0.000 0.198 313 K C 1.037 177.642 176.600 0.007 0.000 1.085 313 K CA 0.267 56.555 56.287 0.001 0.000 0.961 313 K CB 0.053 32.536 32.500 -0.029 0.000 0.971 313 K HN 0.128 nan 8.250 nan 0.000 0.502 314 D N 1.617 122.025 120.400 0.014 0.000 2.178 314 D HA -0.103 4.536 4.640 -0.003 0.000 0.202 314 D C 0.134 176.439 176.300 0.008 0.000 0.974 314 D CA 1.427 55.432 54.000 0.009 0.000 0.841 314 D CB 0.210 41.018 40.800 0.014 0.000 0.953 314 D HN 0.268 nan 8.370 nan 0.000 0.478 315 K N -0.452 119.963 120.400 0.025 0.000 2.533 315 K HA 0.326 4.644 4.320 -0.003 0.000 0.284 315 K C -0.778 175.865 176.600 0.072 0.000 1.025 315 K CA -1.023 55.280 56.287 0.026 0.000 0.900 315 K CB 0.859 33.363 32.500 0.006 0.000 1.519 315 K HN -0.088 nan 8.250 nan 0.000 0.432 316 E N 0.059 120.308 120.200 0.083 0.000 2.398 316 E HA 0.446 4.794 4.350 -0.003 0.000 0.263 316 E C -0.368 176.343 176.600 0.185 0.000 1.046 316 E CA -0.779 55.721 56.400 0.166 0.000 0.908 316 E CB 0.659 30.416 29.700 0.095 0.000 0.963 316 E HN 0.697 nan 8.360 nan 0.000 0.431 317 G N 1.088 110.015 108.800 0.213 0.000 2.590 317 G HA2 0.519 4.477 3.960 -0.003 0.000 0.310 317 G HA3 0.519 4.477 3.960 -0.003 0.000 0.310 317 G C -0.341 174.576 174.900 0.028 0.000 1.347 317 G CA -0.698 44.492 45.100 0.149 0.000 0.963 317 G HN 0.634 nan 8.290 nan 0.000 0.494 318 G N -0.201 108.477 108.800 -0.203 0.000 2.380 318 G HA2 0.473 4.431 3.960 -0.003 0.000 0.262 318 G HA3 0.473 4.431 3.960 -0.003 0.000 0.262 318 G C 0.904 175.558 174.900 -0.411 0.000 1.243 318 G CA 0.322 45.014 45.100 -0.680 0.000 0.865 318 G HN 1.421 nan 8.290 nan 0.000 0.513 319 V N 0.332 119.971 119.914 -0.458 0.000 3.548 319 V HA 0.603 4.721 4.120 -0.003 0.000 0.279 319 V C -0.011 175.955 176.094 -0.213 0.000 1.446 319 V CA -0.223 61.608 62.300 -0.781 0.000 1.023 319 V CB -0.517 30.735 31.823 -0.952 0.000 0.820 319 V HN 0.531 nan 8.190 nan 0.000 0.438 320 F N 0.959 120.743 119.950 -0.276 0.000 2.639 320 F HA 0.672 5.197 4.527 -0.003 0.000 0.320 320 F C -2.002 173.355 175.800 -0.737 0.000 1.128 320 F CA -0.708 57.099 58.000 -0.322 0.000 1.037 320 F CB 1.818 40.713 39.000 -0.175 0.000 1.288 320 F HN 0.008 nan 8.300 nan 0.000 0.463 321 D N 5.352 124.875 120.400 -1.461 0.000 2.425 321 D HA 0.208 4.846 4.640 -0.003 0.000 0.240 321 D C 0.447 176.158 176.300 -0.982 0.000 1.080 321 D CA -0.342 52.677 54.000 -1.636 0.000 0.836 321 D CB 1.879 41.585 40.800 -1.824 0.000 1.125 321 D HN 0.635 nan 8.370 nan 0.000 0.525 322 L N 4.435 125.386 121.223 -0.453 0.000 2.191 322 L HA 0.122 4.461 4.340 -0.003 0.000 0.212 322 L C 1.938 178.803 176.870 -0.009 0.000 1.103 322 L CA 2.081 56.924 54.840 0.006 0.000 0.769 322 L CB -0.530 41.653 42.059 0.207 0.000 0.908 322 L HN 0.590 nan 8.230 nan 0.000 0.438 323 G N 0.032 108.678 108.800 -0.257 0.000 2.587 323 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.217 323 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.217 323 G C -0.569 174.445 174.900 0.190 0.000 1.240 323 G CA 1.008 45.980 45.100 -0.213 0.000 0.794 323 G HN 0.358 nan 8.290 nan 0.000 0.580 324 P HA -0.081 nan 4.420 nan 0.000 0.218 324 P C 1.560 178.904 177.300 0.073 0.000 1.148 324 P CA 0.654 63.818 63.100 0.107 0.000 0.822 324 P CB -0.114 31.563 31.700 -0.038 0.000 0.784 325 F N 0.255 120.149 119.950 -0.093 0.000 2.102 325 F HA -0.197 4.329 4.527 -0.003 0.000 0.298 325 F C 1.876 177.729 175.800 0.089 0.000 1.105 325 F CA 1.521 59.531 58.000 0.017 0.000 1.239 325 F CB -0.541 38.534 39.000 0.125 0.000 0.991 325 F HN -0.244 nan 8.300 nan 0.000 0.474 326 I N 0.712 121.415 120.570 0.222 0.000 2.315 326 I HA -0.172 3.996 4.170 -0.003 0.000 0.248 326 I C 2.793 178.912 176.117 0.003 0.000 1.117 326 I CA 1.617 62.983 61.300 0.110 0.000 1.404 326 I CB -1.699 36.436 38.000 0.225 0.000 1.071 326 I HN 0.302 nan 8.210 nan 0.000 0.419 327 V N -0.372 119.572 119.914 0.050 0.000 2.427 327 V HA -0.195 3.923 4.120 -0.003 0.000 0.248 327 V C 1.999 178.063 176.094 -0.051 0.000 1.051 327 V CA 1.929 64.215 62.300 -0.023 0.000 1.048 327 V CB -0.745 31.045 31.823 -0.055 0.000 0.666 327 V HN 0.173 nan 8.190 nan 0.000 0.456 328 D N 0.333 120.691 120.400 -0.070 0.000 2.178 328 D HA -0.090 4.548 4.640 -0.003 0.000 0.202 328 D C 1.933 178.173 176.300 -0.100 0.000 0.974 328 D CA 1.621 55.571 54.000 -0.084 0.000 0.841 328 D CB -0.254 40.482 40.800 -0.107 0.000 0.953 328 D HN 0.520 nan 8.370 nan 0.000 0.478 329 L N 0.611 121.704 121.223 -0.216 0.000 2.056 329 L HA -0.058 4.281 4.340 -0.003 0.000 0.207 329 L C 2.020 178.902 176.870 0.021 0.000 1.078 329 L CA 1.304 56.056 54.840 -0.148 0.000 0.749 329 L CB -0.418 41.469 42.059 -0.286 0.000 0.901 329 L HN -0.018 nan 8.230 nan 0.000 0.433 330 I N -1.041 119.507 120.570 -0.037 0.000 2.179 330 I HA -0.302 3.866 4.170 -0.003 0.000 0.242 330 I C 2.191 178.302 176.117 -0.011 0.000 1.088 330 I CA 1.689 62.966 61.300 -0.037 0.000 1.357 330 I CB -0.679 37.283 38.000 -0.062 0.000 1.051 330 I HN 0.248 nan 8.210 nan 0.000 0.409 331 T N 0.953 115.507 114.554 0.001 0.000 2.759 331 T HA -0.227 4.122 4.350 -0.003 0.000 0.269 331 T C 1.654 176.390 174.700 0.060 0.000 1.042 331 T CA 1.507 63.615 62.100 0.013 0.000 1.140 331 T CB -0.417 68.459 68.868 0.013 0.000 0.864 331 T HN 0.299 nan 8.240 nan 0.000 0.455 332 F N 2.649 122.565 119.950 -0.056 0.000 2.134 332 F HA -0.148 4.377 4.527 -0.003 0.000 0.299 332 F C 2.620 178.408 175.800 -0.019 0.000 1.097 332 F CA 1.792 59.771 58.000 -0.035 0.000 1.264 332 F CB -1.030 37.946 39.000 -0.040 0.000 1.001 332 F HN 0.227 nan 8.300 nan 0.000 0.479 333 T N -2.283 112.187 114.554 -0.139 0.000 2.929 333 T HA -0.165 4.183 4.350 -0.003 0.000 0.271 333 T C 1.445 176.031 174.700 -0.190 0.000 1.085 333 T CA 1.593 63.558 62.100 -0.226 0.000 1.125 333 T CB -0.633 68.196 68.868 -0.064 0.000 0.874 333 T HN 0.530 nan 8.240 nan 0.000 0.494 334 E N 0.838 120.962 120.200 -0.127 0.000 2.479 334 E HA 0.336 4.684 4.350 -0.003 0.000 0.193 334 E C 1.391 177.931 176.600 -0.099 0.000 1.049 334 E CA 0.035 56.378 56.400 -0.096 0.000 0.870 334 E CB -0.124 29.539 29.700 -0.061 0.000 0.944 334 E HN 0.661 nan 8.360 nan 0.000 0.492 335 G N 1.512 110.227 108.800 -0.142 0.000 2.176 335 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.252 335 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.252 335 G C 0.700 175.575 174.900 -0.041 0.000 1.024 335 G CA 0.595 45.628 45.100 -0.111 0.000 0.755 335 G HN 0.277 nan 8.290 nan 0.000 0.507 336 S N -0.458 115.232 115.700 -0.017 0.000 2.663 336 S HA 0.597 5.065 4.470 -0.003 0.000 0.243 336 S C 0.803 175.422 174.600 0.031 0.000 1.009 336 S CA 0.520 58.722 58.200 0.003 0.000 0.988 336 S CB 0.948 64.143 63.200 -0.008 0.000 0.896 336 S HN 1.715 nan 8.310 nan 0.000 0.502 337 G N 0.792 109.637 108.800 0.074 0.000 2.547 337 G HA2 0.489 4.447 3.960 -0.003 0.000 0.291 337 G HA3 0.489 4.447 3.960 -0.003 0.000 0.291 337 G C -1.359 173.660 174.900 0.198 0.000 1.471 337 G CA -1.028 44.132 45.100 0.099 0.000 0.798 337 G HN 0.146 nan 8.290 nan 0.000 0.504 338 R N 0.006 120.583 120.500 0.129 0.000 2.637 338 R HA 0.497 4.836 4.340 -0.003 0.000 0.269 338 R C 1.025 177.295 176.300 -0.050 0.000 1.089 338 R CA -0.011 56.152 56.100 0.106 0.000 1.177 338 R CB 0.757 31.071 30.300 0.023 0.000 1.091 338 R HN 0.705 nan 8.270 nan 0.000 0.540 339 S N 2.161 117.608 115.700 -0.421 0.000 2.549 339 S HA 0.134 4.603 4.470 -0.003 0.000 0.286 339 S C -1.858 172.529 174.600 -0.355 0.000 1.314 339 S CA -1.216 56.427 58.200 -0.928 0.000 1.062 339 S CB 0.398 62.971 63.200 -1.045 0.000 0.865 339 S HN 0.415 nan 8.310 nan 0.000 0.498 340 P HA 0.223 nan 4.420 nan 0.000 0.275 340 P C -0.698 176.699 177.300 0.162 0.000 1.227 340 P CA -0.496 62.542 63.100 -0.102 0.000 0.781 340 P CB 0.556 32.010 31.700 -0.409 0.000 0.906 341 R N 2.036 122.666 120.500 0.217 0.000 2.410 341 R HA 0.290 4.628 4.340 -0.003 0.000 0.288 341 R C 0.206 176.761 176.300 0.425 0.000 1.051 341 R CA -0.198 56.000 56.100 0.163 0.000 1.021 341 R CB 0.280 30.642 30.300 0.103 0.000 1.032 341 R HN 0.618 nan 8.270 nan 0.000 0.481 342 Y N -1.966 118.512 120.300 0.297 0.000 2.666 342 Y HA 0.478 5.026 4.550 -0.003 0.000 0.260 342 Y C -0.077 175.770 175.900 -0.087 0.000 1.089 342 Y CA -0.946 57.186 58.100 0.053 0.000 1.246 342 Y CB 0.167 38.546 38.460 -0.136 0.000 1.353 342 Y HN 0.499 nan 8.280 nan 0.000 0.558 343 A N 2.550 125.230 122.820 -0.233 0.000 2.309 343 A HA 0.590 4.908 4.320 -0.003 0.000 0.290 343 A C -0.653 176.912 177.584 -0.032 0.000 1.206 343 A CA -0.394 51.572 52.037 -0.118 0.000 0.850 343 A CB -0.007 18.914 19.000 -0.133 0.000 1.118 343 A HN 0.454 nan 8.150 nan 0.000 0.523 344 L N 2.391 123.555 121.223 -0.099 0.000 2.276 344 L HA 0.376 4.714 4.340 -0.003 0.000 0.286 344 L C -0.892 175.826 176.870 -0.252 0.000 1.061 344 L CA -0.193 54.596 54.840 -0.086 0.000 0.807 344 L CB 1.039 43.070 42.059 -0.046 0.000 1.177 344 L HN 0.793 nan 8.230 nan 0.000 0.429 345 W N 3.481 124.721 121.300 -0.100 0.000 2.532 345 W HA 0.485 5.143 4.660 -0.003 0.000 0.321 345 W C -0.836 175.626 176.519 -0.095 0.000 1.037 345 W CA -0.228 57.129 57.345 0.021 0.000 1.220 345 W CB 1.457 30.990 29.460 0.122 0.000 1.361 345 W HN 0.143 nan 8.180 nan 0.000 0.468 346 F N 3.342 123.620 119.950 0.546 0.000 2.449 346 F HA 0.397 4.923 4.527 -0.003 0.000 0.342 346 F C 0.069 176.177 175.800 0.514 0.000 1.127 346 F CA -0.969 57.333 58.000 0.503 0.000 0.975 346 F CB 1.122 40.322 39.000 0.332 0.000 1.146 346 F HN 0.131 nan 8.300 nan 0.000 0.444 347 C N 5.794 125.533 119.300 0.733 0.000 2.255 347 C HA 0.792 5.250 4.460 -0.003 0.000 0.326 347 C C -0.381 174.961 174.990 0.586 0.000 1.258 347 C CA -0.503 58.883 59.018 0.612 0.000 1.676 347 C CB -0.717 27.443 27.740 0.700 0.000 2.314 347 C HN 0.595 nan 8.230 nan 0.000 0.509 348 V N 7.449 127.639 119.914 0.460 0.000 2.370 348 V HA 0.711 4.829 4.120 -0.003 0.000 0.279 348 V C 0.982 177.298 176.094 0.370 0.000 1.029 348 V CA 0.221 62.745 62.300 0.375 0.000 0.870 348 V CB 0.988 32.971 31.823 0.268 0.000 0.984 348 V HN 1.103 nan 8.190 nan 0.000 0.451 349 G N 3.438 112.475 108.800 0.396 0.000 2.887 349 G HA2 0.621 4.579 3.960 -0.003 0.000 0.277 349 G HA3 0.621 4.579 3.960 -0.003 0.000 0.277 349 G C -0.515 174.539 174.900 0.256 0.000 1.346 349 G CA -0.614 44.728 45.100 0.404 0.000 1.058 349 G HN 0.623 nan 8.290 nan 0.000 0.535 350 E N -0.985 119.368 120.200 0.255 0.000 2.351 350 E HA 0.221 4.569 4.350 -0.003 0.000 0.255 350 E C 1.651 178.446 176.600 0.326 0.000 1.188 350 E CA 0.288 56.812 56.400 0.208 0.000 0.940 350 E CB 0.997 30.834 29.700 0.229 0.000 1.094 350 E HN 0.444 nan 8.360 nan 0.000 0.474 351 S N 0.484 116.357 115.700 0.288 0.000 2.406 351 S HA -0.109 4.359 4.470 -0.003 0.000 0.228 351 S C 0.584 175.477 174.600 0.488 0.000 1.020 351 S CA 0.047 58.437 58.200 0.318 0.000 0.965 351 S CB -0.021 63.310 63.200 0.220 0.000 0.798 351 S HN 0.610 nan 8.310 nan 0.000 0.488 352 W N 5.209 126.637 121.300 0.213 0.000 2.481 352 W HA 0.287 4.945 4.660 -0.003 0.000 0.320 352 W C -2.631 173.984 176.519 0.160 0.000 1.209 352 W CA -2.434 55.013 57.345 0.170 0.000 1.400 352 W CB 1.022 30.550 29.460 0.114 0.000 1.361 352 W HN 0.187 nan 8.180 nan 0.000 0.456 353 P HA -0.066 nan 4.420 nan 0.000 0.237 353 P C -0.041 177.011 177.300 -0.412 0.000 1.701 353 P CA 0.795 63.644 63.100 -0.418 0.000 0.955 353 P CB 0.387 31.715 31.700 -0.620 0.000 1.937 354 Q N 0.209 119.860 119.800 -0.247 0.000 2.126 354 Q HA 0.024 4.363 4.340 -0.003 0.000 0.233 354 Q C 1.005 177.040 176.000 0.058 0.000 0.788 354 Q CA 0.261 55.992 55.803 -0.121 0.000 0.968 354 Q CB 0.544 29.246 28.738 -0.060 0.000 1.163 354 Q HN 0.462 nan 8.270 nan 0.000 0.471 355 D N 0.321 120.799 120.400 0.130 0.000 2.348 355 D HA -0.098 4.540 4.640 -0.003 0.000 0.211 355 D C -0.111 176.244 176.300 0.091 0.000 0.998 355 D CA 0.114 54.217 54.000 0.172 0.000 0.873 355 D CB 0.024 41.033 40.800 0.349 0.000 0.925 355 D HN 0.059 nan 8.370 nan 0.000 0.524 356 Q N 0.998 120.828 119.800 0.050 0.000 2.437 356 Q HA -0.149 4.189 4.340 -0.003 0.000 0.354 356 Q C -1.543 174.474 176.000 0.027 0.000 1.402 356 Q CA 0.344 56.143 55.803 -0.006 0.000 1.020 356 Q CB -1.281 27.440 28.738 -0.027 0.000 1.220 356 Q HN 0.387 nan 8.270 nan 0.000 0.368 357 P HA -0.246 nan 4.420 nan 0.000 0.217 357 P C 0.843 178.207 177.300 0.105 0.000 1.148 357 P CA 1.319 64.517 63.100 0.164 0.000 0.828 357 P CB -0.276 31.641 31.700 0.362 0.000 0.783 358 W N 1.289 122.514 121.300 -0.125 0.000 2.525 358 W HA -0.078 4.580 4.660 -0.003 0.000 0.259 358 W C 1.255 177.710 176.519 -0.108 0.000 1.253 358 W CA 1.453 58.724 57.345 -0.125 0.000 1.262 358 W CB -0.501 28.822 29.460 -0.228 0.000 1.122 358 W HN 0.014 nan 8.180 nan 0.000 0.607 359 T N 0.516 115.063 114.554 -0.012 0.000 2.732 359 T HA -0.149 4.199 4.350 -0.003 0.000 0.261 359 T C 1.683 176.291 174.700 -0.153 0.000 1.040 359 T CA 1.428 63.487 62.100 -0.068 0.000 1.145 359 T CB -0.114 68.730 68.868 -0.040 0.000 0.866 359 T HN 0.068 nan 8.240 nan 0.000 0.427 360 K N 0.116 120.424 120.400 -0.152 0.000 2.356 360 K HA 0.231 4.549 4.320 -0.003 0.000 0.195 360 K C 0.216 176.701 176.600 -0.192 0.000 1.037 360 K CA -0.108 56.075 56.287 -0.172 0.000 1.014 360 K CB 0.255 32.645 32.500 -0.184 0.000 0.815 360 K HN 0.087 nan 8.250 nan 0.000 0.507 361 R N 1.128 121.508 120.500 -0.201 0.000 3.158 361 R HA -0.182 4.156 4.340 -0.003 0.000 0.244 361 R C 0.628 176.899 176.300 -0.049 0.000 0.900 361 R CA -0.071 55.917 56.100 -0.187 0.000 0.618 361 R CB -2.002 28.042 30.300 -0.427 0.000 1.061 361 R HN 0.239 nan 8.270 nan 0.000 0.471 362 L N -0.993 120.237 121.223 0.012 0.000 2.156 362 L HA -0.025 4.313 4.340 -0.003 0.000 0.208 362 L C 0.782 177.803 176.870 0.252 0.000 1.095 362 L CA 0.923 55.815 54.840 0.086 0.000 0.770 362 L CB 0.131 42.178 42.059 -0.020 0.000 0.914 362 L HN 0.068 nan 8.230 nan 0.000 0.439 363 V N 1.551 121.657 119.914 0.319 0.000 2.349 363 V HA 0.367 4.486 4.120 -0.003 0.000 0.284 363 V C -0.114 176.221 176.094 0.401 0.000 1.014 363 V CA -0.178 62.357 62.300 0.391 0.000 0.826 363 V CB 1.603 33.620 31.823 0.323 0.000 1.009 363 V HN 0.099 nan 8.190 nan 0.000 0.431 364 M N 5.181 125.063 119.600 0.471 0.000 2.326 364 M HA 0.619 5.097 4.480 -0.003 0.000 0.306 364 M C -1.019 175.671 176.300 0.651 0.000 1.054 364 M CA -0.591 55.035 55.300 0.544 0.000 0.922 364 M CB 2.121 35.007 32.600 0.477 0.000 1.632 364 M HN 0.288 nan 8.290 nan 0.000 0.436 365 V N 2.929 123.201 119.914 0.595 0.000 2.483 365 V HA 0.442 4.560 4.120 -0.003 0.000 0.297 365 V C -0.196 176.054 176.094 0.259 0.000 1.027 365 V CA -0.962 61.593 62.300 0.424 0.000 0.855 365 V CB 2.256 34.275 31.823 0.326 0.000 0.995 365 V HN 0.800 nan 8.190 nan 0.000 0.424 366 K N 3.887 124.224 120.400 -0.104 0.000 2.156 366 K HA 0.740 5.058 4.320 -0.003 0.000 0.271 366 K C -1.395 175.091 176.600 -0.190 0.000 0.995 366 K CA -0.420 55.468 56.287 -0.665 0.000 0.890 366 K CB 1.738 33.469 32.500 -1.283 0.000 1.073 366 K HN 0.475 nan 8.250 nan 0.000 0.454 367 V N 4.829 124.679 119.914 -0.105 0.000 2.443 367 V HA 0.299 4.417 4.120 -0.003 0.000 0.293 367 V C -0.865 175.265 176.094 0.060 0.000 1.021 367 V CA -0.944 61.399 62.300 0.070 0.000 0.848 367 V CB 1.623 33.568 31.823 0.203 0.000 0.998 367 V HN 0.550 nan 8.190 nan 0.000 0.424 368 V N 7.827 127.793 119.914 0.086 0.000 2.378 368 V HA 0.430 4.548 4.120 -0.003 0.000 0.288 368 V C -2.217 173.913 176.094 0.061 0.000 1.016 368 V CA -1.870 60.484 62.300 0.090 0.000 0.840 368 V CB 2.495 34.370 31.823 0.087 0.000 0.994 368 V HN 0.709 nan 8.190 nan 0.000 0.431 369 P HA 0.134 nan 4.420 nan 0.000 0.280 369 P C 1.016 178.087 177.300 -0.381 0.000 1.300 369 P CA -0.084 62.858 63.100 -0.265 0.000 0.785 369 P CB 1.009 32.586 31.700 -0.207 0.000 0.874 370 T N 0.047 114.373 114.554 -0.380 0.000 2.897 370 T HA -0.225 4.124 4.350 -0.003 0.000 0.271 370 T C 1.725 176.224 174.700 -0.335 0.000 1.084 370 T CA 1.564 63.435 62.100 -0.382 0.000 1.123 370 T CB -1.481 67.065 68.868 -0.537 0.000 0.865 370 T HN 0.532 nan 8.240 nan 0.000 0.496 371 C N 1.066 120.097 119.300 -0.448 0.000 2.429 371 C HA 0.101 4.559 4.460 -0.003 0.000 0.277 371 C C 2.415 177.139 174.990 -0.443 0.000 1.262 371 C CA -0.105 58.640 59.018 -0.454 0.000 1.733 371 C CB -1.961 25.297 27.740 -0.803 0.000 2.010 371 C HN 0.333 nan 8.230 nan 0.000 0.483 372 L N 1.369 122.231 121.223 -0.602 0.000 2.056 372 L HA -0.006 4.333 4.340 -0.003 0.000 0.207 372 L C 3.028 179.484 176.870 -0.689 0.000 1.078 372 L CA 1.837 56.311 54.840 -0.611 0.000 0.749 372 L CB -1.233 40.308 42.059 -0.863 0.000 0.901 372 L HN 0.440 nan 8.230 nan 0.000 0.433 373 R N -0.232 119.715 120.500 -0.923 0.000 2.081 373 R HA -0.175 4.163 4.340 -0.003 0.000 0.235 373 R C 2.155 178.264 176.300 -0.318 0.000 1.131 373 R CA 1.499 57.087 56.100 -0.854 0.000 0.960 373 R CB -0.180 29.843 30.300 -0.463 0.000 0.856 373 R HN 0.319 nan 8.270 nan 0.000 0.436 374 A N 1.214 123.907 122.820 -0.211 0.000 1.898 374 A HA -0.090 4.229 4.320 -0.003 0.000 0.216 374 A C 2.232 179.780 177.584 -0.059 0.000 1.181 374 A CA 1.075 53.058 52.037 -0.090 0.000 0.620 374 A CB -0.467 18.503 19.000 -0.049 0.000 0.819 374 A HN 0.350 nan 8.150 nan 0.000 0.442 375 L N 0.094 121.303 121.223 -0.024 0.000 2.046 375 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 375 L C 2.709 179.706 176.870 0.211 0.000 1.077 375 L CA 1.622 56.556 54.840 0.155 0.000 0.747 375 L CB -0.697 41.517 42.059 0.258 0.000 0.896 375 L HN 0.482 nan 8.230 nan 0.000 0.432 376 V N -2.734 117.271 119.914 0.151 0.000 2.453 376 V HA -0.179 3.939 4.120 -0.003 0.000 0.247 376 V C 2.349 178.537 176.094 0.157 0.000 1.048 376 V CA 1.738 64.142 62.300 0.174 0.000 1.049 376 V CB -0.575 31.352 31.823 0.174 0.000 0.672 376 V HN 0.346 nan 8.190 nan 0.000 0.457 377 E N 0.773 121.020 120.200 0.079 0.000 2.077 377 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 377 E C 1.999 178.616 176.600 0.027 0.000 0.989 377 E CA 2.054 58.489 56.400 0.059 0.000 0.800 377 E CB -0.554 29.157 29.700 0.018 0.000 0.746 377 E HN 0.621 nan 8.360 nan 0.000 0.452 378 M N 0.158 119.732 119.600 -0.044 0.000 2.159 378 M HA -0.007 4.471 4.480 -0.003 0.000 0.263 378 M C 1.986 178.229 176.300 -0.095 0.000 1.063 378 M CA 1.957 57.133 55.300 -0.207 0.000 1.110 378 M CB -0.613 31.659 32.600 -0.547 0.000 1.374 378 M HN 0.155 nan 8.290 nan 0.000 0.411 379 A N 0.118 123.033 122.820 0.157 0.000 1.902 379 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 379 A C 2.263 179.968 177.584 0.202 0.000 1.181 379 A CA 1.876 54.105 52.037 0.319 0.000 0.623 379 A CB -0.593 18.694 19.000 0.478 0.000 0.818 379 A HN 0.605 nan 8.150 nan 0.000 0.443 380 R N -1.181 119.454 120.500 0.225 0.000 2.062 380 R HA -0.051 4.287 4.340 -0.003 0.000 0.231 380 R C 2.019 178.360 176.300 0.068 0.000 1.136 380 R CA 1.322 57.525 56.100 0.172 0.000 0.948 380 R CB -0.798 29.619 30.300 0.195 0.000 0.845 380 R HN 0.326 nan 8.270 nan 0.000 0.430 381 V N 0.803 120.741 119.914 0.040 0.000 2.594 381 V HA -0.134 3.984 4.120 -0.003 0.000 0.253 381 V C 2.019 178.107 176.094 -0.009 0.000 1.069 381 V CA 2.114 64.417 62.300 0.004 0.000 1.082 381 V CB -0.322 31.488 31.823 -0.021 0.000 0.680 381 V HN 0.584 nan 8.190 nan 0.000 0.469 382 G N -0.752 108.046 108.800 -0.004 0.000 2.430 382 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.216 382 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.216 382 G C 1.493 176.393 174.900 0.000 0.000 1.146 382 G CA 0.609 45.710 45.100 0.002 0.000 0.793 382 G HN 0.614 nan 8.290 nan 0.000 0.537 383 G N 0.538 109.331 108.800 -0.012 0.000 2.679 383 G HA2 0.208 4.167 3.960 -0.003 0.000 0.212 383 G HA3 0.208 4.167 3.960 -0.003 0.000 0.212 383 G C 1.655 176.536 174.900 -0.031 0.000 1.137 383 G CA 1.185 46.260 45.100 -0.041 0.000 0.787 383 G HN 0.570 nan 8.290 nan 0.000 0.534 384 A N -0.623 122.186 122.820 -0.018 0.000 1.984 384 A HA 0.553 4.871 4.320 -0.003 0.000 0.214 384 A C 1.345 178.921 177.584 -0.014 0.000 1.173 384 A CA 1.206 53.234 52.037 -0.014 0.000 0.673 384 A CB 0.292 19.287 19.000 -0.007 0.000 0.830 384 A HN 0.281 nan 8.150 nan 0.000 0.453 388 E N 0.746 120.936 120.200 -0.017 0.000 2.216 388 E HA 0.479 4.827 4.350 -0.003 0.000 0.279 388 E C -0.981 175.600 176.600 -0.031 0.000 0.997 388 E CA -0.398 55.990 56.400 -0.021 0.000 0.817 388 E CB 1.563 31.255 29.700 -0.015 0.000 1.096 388 E HN 0.422 nan 8.360 nan 0.000 0.393 389 N N 0.228 118.900 118.700 -0.047 0.000 2.312 389 N HA 0.349 5.087 4.740 -0.003 0.000 0.296 389 N C -1.362 174.101 175.510 -0.079 0.000 1.193 389 N CA -0.570 52.441 53.050 -0.064 0.000 0.773 389 N CB 1.952 40.389 38.487 -0.084 0.000 1.435 389 N HN 0.177 nan 8.380 nan 0.000 0.484 390 T N 0.443 114.949 114.554 -0.080 0.000 2.837 390 T HA 0.501 4.849 4.350 -0.003 0.000 0.285 390 T C -0.982 173.646 174.700 -0.121 0.000 0.984 390 T CA -0.438 61.610 62.100 -0.087 0.000 1.049 390 T CB 1.128 69.953 68.868 -0.071 0.000 0.947 390 T HN 0.182 nan 8.240 nan 0.000 0.472 391 V N 3.132 122.965 119.914 -0.135 0.000 2.577 391 V HA 0.453 4.571 4.120 -0.003 0.000 0.303 391 V C -1.474 174.513 176.094 -0.178 0.000 1.042 391 V CA -0.831 61.371 62.300 -0.164 0.000 0.872 391 V CB 1.909 33.610 31.823 -0.204 0.000 0.998 391 V HN 0.872 nan 8.190 nan 0.000 0.423 392 D N 5.349 125.601 120.400 -0.248 0.000 2.373 392 D HA 0.277 4.915 4.640 -0.003 0.000 0.227 392 D C 0.613 176.621 176.300 -0.488 0.000 1.091 392 D CA -0.363 53.388 54.000 -0.415 0.000 0.840 392 D CB 1.956 42.391 40.800 -0.608 0.000 1.060 392 D HN 0.407 nan 8.370 nan 0.000 0.502 393 L N 3.613 124.627 121.223 -0.348 0.000 2.376 393 L HA -0.013 4.325 4.340 -0.003 0.000 0.219 393 L C 0.753 177.465 176.870 -0.264 0.000 1.133 393 L CA 0.659 55.331 54.840 -0.279 0.000 0.816 393 L CB -1.001 40.932 42.059 -0.209 0.000 0.933 393 L HN 0.614 nan 8.230 nan 0.000 0.449 394 H N -0.287 118.664 119.070 -0.198 0.000 2.677 394 H HA -0.147 4.407 4.556 -0.003 0.000 0.321 394 H C 0.180 175.380 175.328 -0.213 0.000 1.171 394 H CA 1.079 57.008 56.048 -0.199 0.000 1.139 394 H CB -1.824 27.798 29.762 -0.233 0.000 1.515 394 H HN 0.434 nan 8.280 nan 0.000 0.423 395 I N -2.657 117.859 120.570 -0.089 0.000 3.002 395 I HA 0.531 4.699 4.170 -0.003 0.000 0.310 395 I C 0.637 176.749 176.117 -0.009 0.000 1.087 395 I CA -1.074 60.200 61.300 -0.043 0.000 1.017 395 I CB 2.181 40.156 38.000 -0.042 0.000 1.226 395 I HN 0.107 nan 8.210 nan 0.000 0.443 396 S N 2.492 118.210 115.700 0.031 0.000 2.558 396 S HA 0.043 4.511 4.470 -0.003 0.000 0.291 396 S C 0.462 175.067 174.600 0.008 0.000 1.306 396 S CA -0.107 58.106 58.200 0.022 0.000 1.056 396 S CB -0.119 63.105 63.200 0.041 0.000 0.836 396 S HN 0.883 nan 8.310 nan 0.000 0.504 397 N N 0.304 119.004 118.700 -0.001 0.000 2.714 397 N HA -0.177 4.562 4.740 -0.003 0.000 0.252 397 N C -0.179 175.320 175.510 -0.018 0.000 1.014 397 N CA 1.277 54.323 53.050 -0.006 0.000 0.735 397 N CB -2.043 36.446 38.487 0.003 0.000 0.924 397 N HN 1.023 nan 8.380 nan 0.000 0.540 398 S N -2.482 113.197 115.700 -0.035 0.000 2.671 398 S HA 0.892 5.360 4.470 -0.003 0.000 0.299 398 S C -0.074 174.486 174.600 -0.068 0.000 1.116 398 S CA -0.137 58.031 58.200 -0.054 0.000 0.912 398 S CB 2.385 65.540 63.200 -0.075 0.000 1.130 398 S HN 0.620 nan 8.310 nan 0.000 0.501 399 H N -1.170 117.854 119.070 -0.076 0.000 2.895 399 H HA 0.851 5.406 4.556 -0.003 0.000 0.373 399 H C -3.475 171.793 175.328 -0.100 0.000 1.174 399 H CA -2.495 53.505 56.048 -0.079 0.000 1.144 399 H CB 0.351 30.081 29.762 -0.053 0.000 1.793 399 H HN 0.770 nan 8.280 nan 0.000 0.551 400 P HA 0.173 nan 4.420 nan 0.000 0.267 400 P C -0.409 176.843 177.300 -0.081 0.000 1.200 400 P CA -0.009 63.020 63.100 -0.119 0.000 0.772 400 P CB 0.555 32.190 31.700 -0.108 0.000 0.855 404 T N -2.691 111.869 114.554 0.011 0.000 2.874 404 T HA 0.188 4.536 4.350 -0.003 0.000 0.281 404 T C 1.075 175.792 174.700 0.029 0.000 0.994 404 T CA 0.185 62.286 62.100 0.002 0.000 1.015 404 T CB 1.805 70.667 68.868 -0.010 0.000 1.028 404 T HN 0.624 nan 8.240 nan 0.000 0.523 405 S N 0.275 115.992 115.700 0.028 0.000 2.383 405 S HA -0.166 4.302 4.470 -0.003 0.000 0.229 405 S C 1.522 176.159 174.600 0.061 0.000 1.030 405 S CA 1.670 59.911 58.200 0.069 0.000 1.002 405 S CB -0.907 62.315 63.200 0.036 0.000 0.829 405 S HN 0.745 nan 8.310 nan 0.000 0.467 406 D N 0.863 121.266 120.400 0.004 0.000 2.117 406 D HA -0.086 4.552 4.640 -0.003 0.000 0.198 406 D C 2.234 178.486 176.300 -0.080 0.000 0.982 406 D CA 1.100 55.079 54.000 -0.035 0.000 0.828 406 D CB -0.389 40.383 40.800 -0.047 0.000 0.967 406 D HN 0.623 nan 8.370 nan 0.000 0.464 407 Q N -0.511 119.233 119.800 -0.094 0.000 2.079 407 Q HA -0.179 4.160 4.340 -0.003 0.000 0.200 407 Q C 2.083 177.947 176.000 -0.225 0.000 0.974 407 Q CA 0.925 56.577 55.803 -0.252 0.000 0.840 407 Q CB -0.220 28.401 28.738 -0.195 0.000 0.898 407 Q HN 0.332 nan 8.270 nan 0.000 0.430 408 Y N 1.901 122.137 120.300 -0.106 0.000 2.145 408 Y HA -0.208 4.340 4.550 -0.003 0.000 0.286 408 Y C 1.811 177.722 175.900 0.020 0.000 1.145 408 Y CA 1.512 59.626 58.100 0.023 0.000 1.148 408 Y CB 0.015 38.496 38.460 0.036 0.000 0.981 408 Y HN -0.103 nan 8.280 nan 0.000 0.507 409 K N -0.243 120.111 120.400 -0.076 0.000 2.057 409 K HA -0.141 4.177 4.320 -0.003 0.000 0.207 409 K C 2.358 178.875 176.600 -0.138 0.000 1.049 409 K CA 1.165 57.357 56.287 -0.158 0.000 0.931 409 K CB -0.405 32.050 32.500 -0.076 0.000 0.714 409 K HN 0.368 nan 8.250 nan 0.000 0.440 410 A N 0.794 123.530 122.820 -0.141 0.000 1.902 410 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 410 A C 1.958 179.517 177.584 -0.041 0.000 1.181 410 A CA 1.225 53.182 52.037 -0.134 0.000 0.623 410 A CB -0.871 17.990 19.000 -0.232 0.000 0.818 410 A HN 0.347 nan 8.150 nan 0.000 0.443 411 Y N -0.329 119.942 120.300 -0.048 0.000 2.242 411 Y HA -0.131 4.418 4.550 -0.003 0.000 0.291 411 Y C 2.284 178.136 175.900 -0.081 0.000 1.137 411 Y CA 0.661 58.739 58.100 -0.038 0.000 1.181 411 Y CB -0.187 38.279 38.460 0.009 0.000 0.989 411 Y HN 0.193 nan 8.280 nan 0.000 0.527 412 L N -0.384 120.819 121.223 -0.034 0.000 2.046 412 L HA -0.254 4.084 4.340 -0.003 0.000 0.208 412 L C 2.524 179.378 176.870 -0.027 0.000 1.077 412 L CA 0.968 55.747 54.840 -0.101 0.000 0.747 412 L CB -0.539 41.357 42.059 -0.271 0.000 0.896 412 L HN 0.281 nan 8.230 nan 0.000 0.432 413 Q N -0.195 119.586 119.800 -0.033 0.000 2.061 413 Q HA -0.285 4.054 4.340 -0.003 0.000 0.204 413 Q C 1.821 177.833 176.000 0.020 0.000 0.984 413 Q CA 2.202 57.994 55.803 -0.019 0.000 0.846 413 Q CB -0.421 28.300 28.738 -0.029 0.000 0.902 413 Q HN 0.516 nan 8.270 nan 0.000 0.421 414 D N 0.236 120.670 120.400 0.056 0.000 2.144 414 D HA -0.099 4.539 4.640 -0.003 0.000 0.200 414 D C 1.983 178.333 176.300 0.084 0.000 0.978 414 D CA 0.408 54.455 54.000 0.079 0.000 0.833 414 D CB -0.139 40.735 40.800 0.123 0.000 0.961 414 D HN 0.113 nan 8.370 nan 0.000 0.470 415 L N -0.011 121.264 121.223 0.087 0.000 2.081 415 L HA -0.174 4.165 4.340 -0.003 0.000 0.212 415 L C 2.131 179.081 176.870 0.133 0.000 1.080 415 L CA 0.916 55.814 54.840 0.097 0.000 0.754 415 L CB -0.197 41.916 42.059 0.091 0.000 0.893 415 L HN 0.076 nan 8.230 nan 0.000 0.433 416 V N -0.157 119.834 119.914 0.128 0.000 2.392 416 V HA -0.261 3.858 4.120 -0.003 0.000 0.249 416 V C 2.379 178.611 176.094 0.230 0.000 1.059 416 V CA 1.633 64.049 62.300 0.193 0.000 1.051 416 V CB -0.528 31.319 31.823 0.039 0.000 0.658 416 V HN 0.476 nan 8.190 nan 0.000 0.455 417 E N 0.524 120.806 120.200 0.136 0.000 2.338 417 E HA -0.092 4.256 4.350 -0.003 0.000 0.197 417 E C 2.114 178.798 176.600 0.139 0.000 1.007 417 E CA 1.097 57.573 56.400 0.127 0.000 0.849 417 E CB -0.360 29.388 29.700 0.081 0.000 0.774 417 E HN 0.637 nan 8.360 nan 0.000 0.506 418 G N -0.068 108.816 108.800 0.139 0.000 3.141 418 G HA2 0.184 4.142 3.960 -0.003 0.000 0.218 418 G HA3 0.184 4.142 3.960 -0.003 0.000 0.218 418 G C 0.554 175.524 174.900 0.116 0.000 1.170 418 G CA -0.154 45.016 45.100 0.116 0.000 0.769 418 G HN 0.039 nan 8.290 nan 0.000 0.546 419 M N -0.023 119.668 119.600 0.152 0.000 2.619 419 M HA 0.359 4.837 4.480 -0.003 0.000 0.297 419 M C -1.554 174.752 176.300 0.010 0.000 1.229 419 M CA -0.958 54.368 55.300 0.043 0.000 0.860 419 M CB 2.337 34.904 32.600 -0.056 0.000 1.741 419 M HN -0.231 nan 8.290 nan 0.000 0.462 420 D N 1.126 121.437 120.400 -0.148 0.000 2.210 420 D HA 0.529 5.167 4.640 -0.003 0.000 0.249 420 D C -1.458 174.605 176.300 -0.396 0.000 1.062 420 D CA 0.459 54.404 54.000 -0.091 0.000 0.891 420 D CB 0.896 41.699 40.800 0.004 0.000 1.186 420 D HN 0.233 nan 8.370 nan 0.000 0.432 421 F N 0.854 120.846 119.950 0.070 0.000 2.579 421 F HA 0.177 4.702 4.527 -0.003 0.000 0.325 421 F C 0.526 176.363 175.800 0.061 0.000 1.162 421 F CA -0.930 57.105 58.000 0.059 0.000 0.946 421 F CB 1.571 40.593 39.000 0.036 0.000 1.211 421 F HN 0.072 nan 8.300 nan 0.000 0.447 422 Q N 2.183 122.100 119.800 0.194 0.000 2.311 422 Q HA 0.458 4.796 4.340 -0.003 0.000 0.272 422 Q C 0.357 176.439 176.000 0.136 0.000 1.012 422 Q CA -0.112 55.776 55.803 0.141 0.000 0.891 422 Q CB 1.075 29.880 28.738 0.112 0.000 1.201 422 Q HN 0.919 nan 8.270 nan 0.000 0.391 423 G N 3.983 112.846 108.800 0.105 0.000 2.547 423 G HA2 0.257 4.215 3.960 -0.003 0.000 0.291 423 G HA3 0.257 4.215 3.960 -0.003 0.000 0.291 423 G C -1.880 173.058 174.900 0.063 0.000 1.211 423 G CA -1.202 43.946 45.100 0.081 0.000 0.950 423 G HN 0.591 nan 8.290 nan 0.000 0.504 424 P HA -0.137 nan 4.420 nan 0.000 0.215 424 P C 2.091 179.413 177.300 0.037 0.000 1.163 424 P CA 2.014 65.138 63.100 0.040 0.000 0.894 424 P CB 0.028 31.746 31.700 0.030 0.000 0.791 425 G N -0.909 107.912 108.800 0.035 0.000 2.421 425 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.216 425 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.216 425 G C 0.247 175.169 174.900 0.036 0.000 1.171 425 G CA 1.280 46.399 45.100 0.032 0.000 0.775 425 G HN 0.548 nan 8.290 nan 0.000 0.543 426 E N 0.000 120.226 120.200 0.044 0.000 2.725 426 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 426 E CA 0.000 56.429 56.400 0.049 0.000 0.976 426 E CB 0.000 29.724 29.700 0.040 0.000 0.812 426 E HN 0.000 nan 8.360 nan 0.000 0.440