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 1qwt_1_A DATA FIRST_RESID 189 DATA SEQUENCE ENPLKRLLVP GEEWEFEVTA FYRGRQVFQQ TISCPEGLRL VGSEVGDRTL DATA SEQUENCE PGWPVTLPDP GMSLTDRGVM SYVRHVLScL GGGLALWRAG QWLWAQRLGH DATA SEQUENCE cHTYWAVSEE LLPNSGHGPD GEVPKDKEGG VFDLGPFIVD LITFTEGSGR DATA SEQUENCE SPRYALWFCV GESWPQDQPW TKRLVMVKVV PTCLRALVEM ARVGGASSLE DATA SEQUENCE NTVDLHISNS HPLSLTSDQY KAYLQDLVEG MDFQGPGES 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 0.000 176.566 176.600 -0.057 0.000 1.382 189 E CA 0.000 56.409 56.400 0.015 0.000 0.976 189 E CB 0.000 29.740 29.700 0.066 0.000 0.812 190 N N 3.721 122.367 118.700 -0.090 0.000 2.416 190 N HA 0.061 4.804 4.740 0.004 0.000 0.265 190 N C -1.325 173.979 175.510 -0.343 0.000 1.195 190 N CA -1.472 51.395 53.050 -0.305 0.000 0.943 190 N CB 1.062 39.479 38.487 -0.116 0.000 1.115 190 N HN -0.022 nan 8.380 nan 0.000 0.481 191 P HA -0.109 nan 4.420 nan 0.000 0.220 191 P C 1.345 178.512 177.300 -0.222 0.000 1.148 191 P CA 0.882 63.794 63.100 -0.313 0.000 0.803 191 P CB 0.458 31.959 31.700 -0.331 0.000 0.782 192 L N -0.444 120.632 121.223 -0.245 0.000 2.291 192 L HA -0.028 4.315 4.340 0.004 0.000 0.214 192 L C 2.467 179.311 176.870 -0.044 0.000 1.120 192 L CA 1.120 55.901 54.840 -0.098 0.000 0.799 192 L CB -0.768 41.269 42.059 -0.037 0.000 0.925 192 L HN -0.045 nan 8.230 nan 0.000 0.446 193 K N -0.179 120.189 120.400 -0.053 0.000 2.442 193 K HA -0.084 4.238 4.320 0.004 0.000 0.198 193 K C 2.020 178.634 176.600 0.023 0.000 1.042 193 K CA 0.319 56.606 56.287 0.001 0.000 0.958 193 K CB 0.032 32.532 32.500 -0.000 0.000 0.766 193 K HN 0.152 nan 8.250 nan 0.000 0.474 194 R N 0.836 121.336 120.500 -0.001 0.000 2.193 194 R HA -0.067 4.276 4.340 0.004 0.000 0.229 194 R C 1.980 178.332 176.300 0.087 0.000 1.110 194 R CA 0.807 56.922 56.100 0.025 0.000 0.988 194 R CB -0.573 29.721 30.300 -0.010 0.000 0.871 194 R HN 0.283 nan 8.270 nan 0.000 0.458 195 L N 0.131 121.413 121.223 0.098 0.000 2.261 195 L HA -0.148 4.194 4.340 0.004 0.000 0.216 195 L C 1.662 178.756 176.870 0.373 0.000 1.114 195 L CA 1.091 56.077 54.840 0.242 0.000 0.777 195 L CB -0.166 41.985 42.059 0.153 0.000 0.910 195 L HN 0.110 nan 8.230 nan 0.000 0.440 196 L N -0.815 120.527 121.223 0.198 0.000 2.766 196 L HA 0.160 4.502 4.340 0.004 0.000 0.242 196 L C 0.495 177.423 176.870 0.097 0.000 1.136 196 L CA -0.483 54.441 54.840 0.141 0.000 0.933 196 L CB 0.459 42.575 42.059 0.096 0.000 1.241 196 L HN -0.027 nan 8.230 nan 0.000 0.522 197 V N -0.694 119.275 119.914 0.093 0.000 2.655 197 V HA 0.212 4.335 4.120 0.004 0.000 0.300 197 V C -1.946 174.188 176.094 0.067 0.000 1.044 197 V CA -1.693 60.649 62.300 0.069 0.000 1.095 197 V CB -0.439 31.418 31.823 0.057 0.000 0.952 197 V HN 0.047 nan 8.190 nan 0.000 0.485 198 P HA 0.202 nan 4.420 nan 0.000 0.261 198 P C 0.933 178.263 177.300 0.050 0.000 1.183 198 P CA 1.419 64.550 63.100 0.052 0.000 0.761 198 P CB 0.732 32.459 31.700 0.045 0.000 0.785 199 G N 1.914 110.744 108.800 0.051 0.000 2.194 199 G HA2 -0.225 3.737 3.960 0.004 0.000 0.236 199 G HA3 -0.225 3.737 3.960 0.004 0.000 0.236 199 G C 0.157 175.095 174.900 0.062 0.000 0.987 199 G CA 0.062 45.192 45.100 0.050 0.000 0.635 199 G HN 0.662 nan 8.290 nan 0.000 0.520 200 E N 1.358 121.605 120.200 0.078 0.000 2.373 200 E HA 0.530 4.883 4.350 0.004 0.000 0.267 200 E C 0.136 176.814 176.600 0.130 0.000 1.032 200 E CA 0.107 56.575 56.400 0.112 0.000 0.889 200 E CB 0.294 30.087 29.700 0.155 0.000 0.984 200 E HN 0.454 nan 8.360 nan 0.000 0.425 201 E N 3.478 123.769 120.200 0.152 0.000 2.165 201 E HA 0.207 4.559 4.350 0.004 0.000 0.266 201 E C -0.931 175.817 176.600 0.248 0.000 0.889 201 E CA -0.806 55.691 56.400 0.162 0.000 0.756 201 E CB 0.763 30.526 29.700 0.105 0.000 1.131 201 E HN 0.442 nan 8.360 nan 0.000 0.411 202 W N 1.633 122.878 121.300 -0.092 0.000 2.215 202 W HA 0.226 4.888 4.660 0.004 0.000 0.342 202 W C 0.509 176.773 176.519 -0.426 0.000 1.237 202 W CA -0.673 56.480 57.345 -0.319 0.000 1.283 202 W CB 0.384 29.507 29.460 -0.562 0.000 1.131 202 W HN 0.387 nan 8.180 nan 0.000 0.606 203 E N 1.337 121.388 120.200 -0.250 0.000 2.175 203 E HA 0.325 4.678 4.350 0.004 0.000 0.278 203 E C -1.392 174.967 176.600 -0.401 0.000 0.969 203 E CA -0.625 55.641 56.400 -0.223 0.000 0.796 203 E CB 0.964 30.577 29.700 -0.145 0.000 1.104 203 E HN 0.077 nan 8.360 nan 0.000 0.395 204 F N 1.732 121.693 119.950 0.018 0.000 2.426 204 F HA 0.177 4.706 4.527 0.004 0.000 0.348 204 F C 0.608 176.394 175.800 -0.023 0.000 1.124 204 F CA -0.739 57.271 58.000 0.017 0.000 1.008 204 F CB 1.343 40.380 39.000 0.061 0.000 1.139 204 F HN 0.363 nan 8.300 nan 0.000 0.452 205 E N 3.840 124.095 120.200 0.092 0.000 2.130 205 E HA 0.407 4.759 4.350 0.004 0.000 0.284 205 E C -1.376 175.259 176.600 0.059 0.000 1.018 205 E CA -0.402 56.011 56.400 0.021 0.000 0.817 205 E CB 1.031 30.701 29.700 -0.051 0.000 1.078 205 E HN 0.426 nan 8.360 nan 0.000 0.396 206 V N 4.687 124.639 119.914 0.064 0.000 2.370 206 V HA 0.303 4.425 4.120 0.004 0.000 0.279 206 V C -0.172 175.954 176.094 0.052 0.000 1.029 206 V CA -0.495 61.864 62.300 0.099 0.000 0.870 206 V CB 1.621 33.556 31.823 0.186 0.000 0.984 206 V HN 0.708 nan 8.190 nan 0.000 0.451 207 T N 4.332 118.914 114.554 0.048 0.000 2.847 207 T HA 0.697 5.049 4.350 0.004 0.000 0.291 207 T C -0.064 174.648 174.700 0.021 0.000 0.998 207 T CA -0.310 61.773 62.100 -0.029 0.000 0.967 207 T CB 1.595 70.449 68.868 -0.023 0.000 0.954 207 T HN 0.864 nan 8.240 nan 0.000 0.441 208 A N 3.156 125.938 122.820 -0.063 0.000 2.312 208 A HA 0.887 5.209 4.320 0.004 0.000 0.326 208 A C -1.075 176.314 177.584 -0.325 0.000 1.172 208 A CA -0.574 51.461 52.037 -0.003 0.000 0.821 208 A CB 0.368 19.379 19.000 0.018 0.000 1.166 208 A HN 0.710 nan 8.150 nan 0.000 0.493 209 F N 1.180 121.193 119.950 0.104 0.000 2.539 209 F HA 0.471 5.000 4.527 0.004 0.000 0.318 209 F C -1.063 174.879 175.800 0.238 0.000 1.135 209 F CA -0.450 57.617 58.000 0.112 0.000 0.915 209 F CB 1.732 40.860 39.000 0.212 0.000 1.176 209 F HN 0.427 nan 8.300 nan 0.000 0.440 210 Y N 2.451 122.906 120.300 0.259 0.000 2.369 210 Y HA 0.431 4.983 4.550 0.003 0.000 0.337 210 Y C 0.910 176.902 175.900 0.154 0.000 0.961 210 Y CA -1.910 56.301 58.100 0.185 0.000 1.186 210 Y CB 1.181 39.721 38.460 0.132 0.000 1.139 210 Y HN 0.688 nan 8.280 nan 0.000 0.494 211 R N 2.010 122.674 120.500 0.273 0.000 3.525 211 R HA -0.231 4.111 4.340 0.004 0.000 0.276 211 R C 0.923 177.301 176.300 0.130 0.000 1.116 211 R CA 0.936 57.118 56.100 0.137 0.000 0.745 211 R CB -1.377 28.986 30.300 0.106 0.000 1.185 211 R HN 1.247 nan 8.270 nan 0.000 0.454 212 G N -0.388 108.518 108.800 0.177 0.000 2.179 212 G HA2 -0.382 3.580 3.960 0.004 0.000 0.260 212 G HA3 -0.382 3.580 3.960 0.004 0.000 0.260 212 G C -0.012 175.073 174.900 0.308 0.000 0.977 212 G CA 0.531 45.721 45.100 0.150 0.000 0.641 212 G HN 0.529 nan 8.290 nan 0.000 0.533 213 R N 0.725 121.420 120.500 0.325 0.000 2.295 213 R HA 0.506 4.848 4.340 0.004 0.000 0.324 213 R C 0.352 176.747 176.300 0.159 0.000 0.968 213 R CA -0.604 55.648 56.100 0.254 0.000 0.837 213 R CB 0.562 30.954 30.300 0.153 0.000 1.133 213 R HN 0.327 nan 8.270 nan 0.000 0.450 214 Q N 3.465 123.280 119.800 0.025 0.000 2.255 214 Q HA 0.068 4.411 4.340 0.004 0.000 0.280 214 Q C 0.356 176.192 176.000 -0.274 0.000 1.068 214 Q CA 0.007 55.527 55.803 -0.472 0.000 0.911 214 Q CB 0.883 29.355 28.738 -0.444 0.000 1.157 214 Q HN 0.665 nan 8.270 nan 0.000 0.380 215 V N 2.124 121.835 119.914 -0.338 0.000 3.432 215 V HA 0.496 4.618 4.120 0.004 0.000 0.298 215 V C -0.404 175.645 176.094 -0.074 0.000 1.464 215 V CA -0.373 61.796 62.300 -0.217 0.000 1.046 215 V CB -0.092 31.509 31.823 -0.370 0.000 0.887 215 V HN 0.616 nan 8.190 nan 0.000 0.441 216 F N 0.536 120.295 119.950 -0.318 0.000 2.708 216 F HA 0.671 5.199 4.527 0.003 0.000 0.309 216 F C -1.407 174.274 175.800 -0.199 0.000 1.120 216 F CA -0.363 57.510 58.000 -0.211 0.000 0.978 216 F CB 1.615 40.507 39.000 -0.180 0.000 1.283 216 F HN 0.108 nan 8.300 nan 0.000 0.439 217 Q N 4.632 123.849 119.800 -0.971 0.000 2.327 217 Q HA 0.431 4.773 4.340 0.004 0.000 0.265 217 Q C -2.188 173.332 176.000 -0.800 0.000 0.993 217 Q CA -0.586 54.822 55.803 -0.658 0.000 0.885 217 Q CB 2.352 30.880 28.738 -0.349 0.000 1.379 217 Q HN 0.829 nan 8.270 nan 0.000 0.408 218 Q N 1.587 121.106 119.800 -0.469 0.000 2.353 218 Q HA 0.480 4.823 4.340 0.004 0.000 0.275 218 Q C -1.692 174.254 176.000 -0.089 0.000 1.029 218 Q CA -0.452 55.190 55.803 -0.268 0.000 0.848 218 Q CB 2.682 31.328 28.738 -0.154 0.000 1.390 218 Q HN 0.635 nan 8.270 nan 0.000 0.401 219 T N 3.725 118.231 114.554 -0.079 0.000 2.779 219 T HA 0.616 4.968 4.350 0.004 0.000 0.280 219 T C -0.519 174.145 174.700 -0.060 0.000 0.987 219 T CA -0.392 61.676 62.100 -0.053 0.000 0.966 219 T CB 0.313 69.125 68.868 -0.094 0.000 0.933 219 T HN 0.484 nan 8.240 nan 0.000 0.442 220 I N 0.385 120.949 120.570 -0.010 0.000 2.892 220 I HA 0.931 5.103 4.170 0.004 0.000 0.306 220 I C -0.387 175.725 176.117 -0.009 0.000 1.078 220 I CA -1.036 60.198 61.300 -0.110 0.000 1.032 220 I CB 2.450 40.380 38.000 -0.117 0.000 1.229 220 I HN 0.530 nan 8.210 nan 0.000 0.435 221 S N 3.193 118.817 115.700 -0.127 0.000 2.619 221 S HA 0.810 5.282 4.470 0.004 0.000 0.280 221 S C -0.977 173.604 174.600 -0.030 0.000 1.150 221 S CA -0.594 57.609 58.200 0.005 0.000 0.978 221 S CB 1.023 64.200 63.200 -0.038 0.000 1.041 221 S HN 1.458 nan 8.310 nan 0.000 0.485 222 C N 4.610 123.982 119.300 0.120 0.000 3.046 222 C HA 0.601 5.063 4.460 0.004 0.000 0.388 222 C C -2.181 172.903 174.990 0.157 0.000 1.041 222 C CA -0.997 58.100 59.018 0.131 0.000 1.241 222 C CB 0.956 28.822 27.740 0.210 0.000 1.638 222 C HN 0.745 nan 8.230 nan 0.000 0.539 223 P HA -0.088 nan 4.420 nan 0.000 0.216 223 P C 0.649 178.004 177.300 0.091 0.000 1.153 223 P CA 1.616 64.774 63.100 0.096 0.000 0.858 223 P CB 0.242 31.980 31.700 0.064 0.000 0.789 224 E N -1.001 119.239 120.200 0.067 0.000 2.445 224 E HA 0.285 4.637 4.350 0.004 0.000 0.189 224 E C 1.221 177.859 176.600 0.064 0.000 1.069 224 E CA 0.463 56.862 56.400 -0.002 0.000 0.871 224 E CB -0.636 29.028 29.700 -0.061 0.000 0.991 224 E HN 0.160 nan 8.360 nan 0.000 0.481 225 G N 0.438 109.322 108.800 0.140 0.000 2.525 225 G HA2 -0.214 3.749 3.960 0.004 0.000 0.248 225 G HA3 -0.214 3.749 3.960 0.004 0.000 0.248 225 G C -0.523 174.435 174.900 0.097 0.000 1.238 225 G CA -0.139 45.022 45.100 0.100 0.000 0.926 225 G HN 0.360 nan 8.290 nan 0.000 0.574 226 L N -2.977 118.262 121.223 0.027 0.000 2.303 226 L HA 1.033 5.375 4.340 0.004 0.000 0.256 226 L C -0.098 176.789 176.870 0.027 0.000 1.034 226 L CA -1.315 53.571 54.840 0.076 0.000 0.832 226 L CB 1.989 44.086 42.059 0.062 0.000 1.403 226 L HN 0.846 nan 8.230 nan 0.000 0.419 227 R N 1.077 121.596 120.500 0.031 0.000 2.515 227 R HA 0.628 4.971 4.340 0.004 0.000 0.291 227 R C -1.572 174.716 176.300 -0.020 0.000 1.046 227 R CA -0.661 55.426 56.100 -0.020 0.000 0.914 227 R CB 1.950 32.228 30.300 -0.037 0.000 1.191 227 R HN 0.642 nan 8.270 nan 0.000 0.435 228 L N 4.692 125.885 121.223 -0.048 0.000 2.315 228 L HA 0.338 4.681 4.340 0.004 0.000 0.283 228 L C 0.401 177.248 176.870 -0.038 0.000 1.089 228 L CA -0.548 54.274 54.840 -0.030 0.000 0.833 228 L CB 0.617 42.659 42.059 -0.030 0.000 1.170 228 L HN 0.349 nan 8.230 nan 0.000 0.442 229 V N -0.194 119.694 119.914 -0.044 0.000 3.046 229 V HA 0.813 4.935 4.120 0.004 0.000 0.316 229 V C 0.528 176.594 176.094 -0.046 0.000 1.104 229 V CA -0.220 62.050 62.300 -0.049 0.000 1.006 229 V CB 1.678 33.464 31.823 -0.061 0.000 1.058 229 V HN 0.671 nan 8.190 nan 0.000 0.440 230 G N 0.209 108.989 108.800 -0.033 0.000 2.850 230 G HA2 0.349 4.312 3.960 0.004 0.000 0.211 230 G HA3 0.349 4.312 3.960 0.004 0.000 0.211 230 G C 0.487 175.369 174.900 -0.029 0.000 1.124 230 G CA 0.762 45.848 45.100 -0.023 0.000 0.769 230 G HN 1.035 nan 8.290 nan 0.000 0.535 231 S N -0.523 115.157 115.700 -0.034 0.000 2.536 231 S HA 0.400 4.872 4.470 0.004 0.000 0.287 231 S C 0.189 174.761 174.600 -0.046 0.000 1.101 231 S CA -0.525 57.655 58.200 -0.033 0.000 0.950 231 S CB 1.982 65.168 63.200 -0.023 0.000 1.056 231 S HN 0.197 nan 8.310 nan 0.000 0.481 232 E N 2.514 122.687 120.200 -0.045 0.000 2.474 232 E HA 0.019 4.371 4.350 0.004 0.000 0.194 232 E C 1.610 178.178 176.600 -0.054 0.000 1.041 232 E CA 0.245 56.612 56.400 -0.056 0.000 0.874 232 E CB 0.114 29.785 29.700 -0.049 0.000 0.914 232 E HN 0.505 nan 8.360 nan 0.000 0.498 233 V N 1.050 120.939 119.914 -0.042 0.000 2.231 233 V HA -0.230 3.892 4.120 0.004 0.000 0.250 233 V C 1.739 177.804 176.094 -0.049 0.000 1.058 233 V CA 1.977 64.253 62.300 -0.039 0.000 1.022 233 V CB -0.548 31.257 31.823 -0.029 0.000 0.640 233 V HN 0.374 nan 8.190 nan 0.000 0.445 234 G N -1.016 107.753 108.800 -0.052 0.000 4.126 234 G HA2 0.230 4.192 3.960 0.004 0.000 0.282 234 G HA3 0.230 4.192 3.960 0.004 0.000 0.282 234 G C 0.251 175.104 174.900 -0.079 0.000 1.221 234 G CA -0.111 44.953 45.100 -0.060 0.000 1.527 234 G HN 0.364 nan 8.290 nan 0.000 0.612 235 D N 1.466 121.810 120.400 -0.093 0.000 2.077 235 D HA -0.038 4.604 4.640 0.004 0.000 0.197 235 D C 1.938 178.146 176.300 -0.153 0.000 0.983 235 D CA 0.906 54.831 54.000 -0.125 0.000 0.841 235 D CB 0.236 40.952 40.800 -0.140 0.000 0.992 235 D HN 0.265 nan 8.370 nan 0.000 0.450 236 R N -0.288 120.114 120.500 -0.162 0.000 2.893 236 R HA 0.245 4.588 4.340 0.004 0.000 0.317 236 R C 0.732 176.958 176.300 -0.123 0.000 1.239 236 R CA 0.004 56.001 56.100 -0.172 0.000 1.128 236 R CB 0.414 30.588 30.300 -0.211 0.000 1.377 236 R HN 0.070 nan 8.270 nan 0.000 0.583 237 T N 0.084 114.575 114.554 -0.105 0.000 3.014 237 T HA 0.109 4.461 4.350 0.004 0.000 0.263 237 T C 0.718 175.364 174.700 -0.089 0.000 1.078 237 T CA 0.619 62.667 62.100 -0.087 0.000 1.135 237 T CB 0.250 69.073 68.868 -0.075 0.000 0.895 237 T HN 0.018 nan 8.240 nan 0.000 0.480 238 L N 1.765 122.928 121.223 -0.099 0.000 2.332 238 L HA 0.501 4.843 4.340 0.004 0.000 0.269 238 L C -2.150 174.654 176.870 -0.109 0.000 1.016 238 L CA -2.577 52.200 54.840 -0.105 0.000 0.809 238 L CB 0.266 42.260 42.059 -0.109 0.000 1.280 238 L HN -0.057 nan 8.230 nan 0.000 0.447 239 P HA 0.349 nan 4.420 nan 0.000 0.272 239 P C -0.210 177.033 177.300 -0.096 0.000 1.223 239 P CA 0.126 63.158 63.100 -0.113 0.000 0.784 239 P CB 1.014 32.619 31.700 -0.157 0.000 0.923 240 G N 1.116 109.896 108.800 -0.034 0.000 2.784 240 G HA2 -0.118 3.844 3.960 0.004 0.000 0.686 240 G HA3 -0.118 3.844 3.960 0.004 0.000 0.686 240 G C -1.179 173.770 174.900 0.082 0.000 1.156 240 G CA -0.908 44.213 45.100 0.035 0.000 0.757 240 G HN 0.582 nan 8.290 nan 0.000 0.642 241 W N 4.644 125.940 121.300 -0.007 0.000 2.446 241 W HA 0.423 5.085 4.660 0.003 0.000 0.316 241 W C -1.846 174.676 176.519 0.005 0.000 1.376 241 W CA -1.408 55.943 57.345 0.010 0.000 1.300 241 W CB 1.144 30.628 29.460 0.040 0.000 1.351 241 W HN 0.534 nan 8.180 nan 0.000 0.530 242 P HA 0.077 nan 4.420 nan 0.000 0.282 242 P C -0.880 176.426 177.300 0.011 0.000 1.262 242 P CA 0.086 63.115 63.100 -0.118 0.000 0.773 242 P CB 1.598 33.172 31.700 -0.210 0.000 0.879 243 V N 4.615 124.580 119.914 0.084 0.000 2.313 243 V HA 0.186 4.308 4.120 0.004 0.000 0.278 243 V C 0.561 176.635 176.094 -0.035 0.000 1.017 243 V CA -0.232 62.152 62.300 0.140 0.000 0.823 243 V CB 1.201 33.157 31.823 0.220 0.000 1.010 243 V HN 0.486 nan 8.190 nan 0.000 0.443 244 T N 6.917 121.405 114.554 -0.111 0.000 2.737 244 T HA 0.445 4.797 4.350 0.004 0.000 0.296 244 T C 0.177 174.599 174.700 -0.464 0.000 0.922 244 T CA -0.188 61.788 62.100 -0.206 0.000 1.079 244 T CB 0.223 69.015 68.868 -0.127 0.000 0.892 244 T HN 0.341 nan 8.240 nan 0.000 0.514 245 L N 6.611 127.642 121.223 -0.321 0.000 2.416 245 L HA 0.293 4.636 4.340 0.004 0.000 0.272 245 L C -1.452 175.315 176.870 -0.172 0.000 1.161 245 L CA -1.883 52.765 54.840 -0.319 0.000 0.845 245 L CB 0.024 42.079 42.059 -0.007 0.000 1.119 245 L HN 0.363 nan 8.230 nan 0.000 0.464 246 P HA 0.005 nan 4.420 nan 0.000 0.274 246 P C -0.852 176.556 177.300 0.179 0.000 1.231 246 P CA -0.459 62.651 63.100 0.017 0.000 0.790 246 P CB 0.890 32.605 31.700 0.025 0.000 0.951 247 D N 2.655 123.121 120.400 0.111 0.000 2.424 247 D HA 0.008 4.650 4.640 0.004 0.000 0.244 247 D C -1.127 175.274 176.300 0.168 0.000 1.134 247 D CA -1.509 52.551 54.000 0.100 0.000 0.881 247 D CB 0.966 41.797 40.800 0.052 0.000 1.191 247 D HN 0.215 nan 8.370 nan 0.000 0.445 248 P HA -0.052 nan 4.420 nan 0.000 0.226 248 P C 1.281 178.651 177.300 0.117 0.000 1.153 248 P CA 0.500 63.704 63.100 0.172 0.000 0.777 248 P CB 0.063 31.742 31.700 -0.035 0.000 0.794 249 G N 0.391 109.234 108.800 0.071 0.000 2.479 249 G HA2 -0.191 3.771 3.960 0.004 0.000 0.220 249 G HA3 -0.191 3.771 3.960 0.004 0.000 0.220 249 G C 1.352 176.289 174.900 0.062 0.000 1.115 249 G CA 0.341 45.472 45.100 0.053 0.000 0.757 249 G HN 0.277 nan 8.290 nan 0.000 0.560 250 M N 0.998 120.646 119.600 0.080 0.000 2.453 250 M HA 0.186 4.668 4.480 0.004 0.000 0.239 250 M C 1.704 178.051 176.300 0.077 0.000 1.151 250 M CA 0.622 55.964 55.300 0.071 0.000 0.989 250 M CB 0.638 33.279 32.600 0.069 0.000 1.548 250 M HN 0.349 nan 8.290 nan 0.000 0.479 251 S N -0.813 114.946 115.700 0.099 0.000 2.761 251 S HA 0.260 4.732 4.470 0.004 0.000 0.273 251 S C 0.084 174.743 174.600 0.099 0.000 1.073 251 S CA -0.601 57.658 58.200 0.098 0.000 1.048 251 S CB 0.211 63.483 63.200 0.120 0.000 0.955 251 S HN 0.272 nan 8.310 nan 0.000 0.500 252 L N 0.462 121.750 121.223 0.108 0.000 2.283 252 L HA 0.927 5.270 4.340 0.004 0.000 0.259 252 L C 0.701 177.606 176.870 0.059 0.000 1.027 252 L CA -0.053 54.840 54.840 0.087 0.000 0.828 252 L CB 0.617 42.742 42.059 0.109 0.000 1.380 252 L HN 0.186 nan 8.230 nan 0.000 0.425 253 T N -5.441 109.140 114.554 0.046 0.000 2.987 253 T HA 0.126 4.478 4.350 0.004 0.000 0.248 253 T C 0.522 175.237 174.700 0.024 0.000 0.997 253 T CA 0.300 62.419 62.100 0.032 0.000 1.013 253 T CB -0.229 68.655 68.868 0.027 0.000 1.077 253 T HN 0.690 nan 8.240 nan 0.000 0.483 254 D N 2.115 122.530 120.400 0.025 0.000 2.479 254 D HA 0.014 4.656 4.640 0.004 0.000 0.257 254 D C 1.028 177.335 176.300 0.011 0.000 1.230 254 D CA 0.119 54.129 54.000 0.017 0.000 0.912 254 D CB 0.718 41.528 40.800 0.017 0.000 1.130 254 D HN 0.346 nan 8.370 nan 0.000 0.515 255 R N 2.600 123.103 120.500 0.006 0.000 2.115 255 R HA -0.050 4.292 4.340 0.004 0.000 0.230 255 R C 2.172 178.469 176.300 -0.005 0.000 1.111 255 R CA 1.026 57.126 56.100 -0.001 0.000 0.976 255 R CB -0.087 30.212 30.300 -0.001 0.000 0.870 255 R HN 0.491 nan 8.270 nan 0.000 0.445 256 G N 0.474 109.275 108.800 0.001 0.000 2.402 256 G HA2 -0.181 3.781 3.960 0.004 0.000 0.216 256 G HA3 -0.181 3.781 3.960 0.004 0.000 0.216 256 G C 1.425 176.337 174.900 0.020 0.000 1.162 256 G CA 0.493 45.597 45.100 0.007 0.000 0.777 256 G HN 0.111 nan 8.290 nan 0.000 0.539 257 V N 0.644 120.566 119.914 0.012 0.000 2.453 257 V HA -0.083 4.040 4.120 0.004 0.000 0.247 257 V C 2.680 178.790 176.094 0.026 0.000 1.048 257 V CA 1.789 64.103 62.300 0.023 0.000 1.049 257 V CB -0.280 31.551 31.823 0.012 0.000 0.672 257 V HN 0.390 nan 8.190 nan 0.000 0.457 258 M N -0.249 119.349 119.600 -0.003 0.000 2.117 258 M HA -0.193 4.290 4.480 0.004 0.000 0.262 258 M C 2.458 178.711 176.300 -0.078 0.000 1.065 258 M CA 2.115 57.393 55.300 -0.037 0.000 1.114 258 M CB -0.195 32.392 32.600 -0.022 0.000 1.361 258 M HN 0.428 nan 8.290 nan 0.000 0.408 259 S N -0.755 114.896 115.700 -0.082 0.000 2.356 259 S HA -0.222 4.250 4.470 0.004 0.000 0.223 259 S C 1.820 176.243 174.600 -0.295 0.000 1.032 259 S CA 1.350 59.423 58.200 -0.212 0.000 1.005 259 S CB -0.507 62.597 63.200 -0.160 0.000 0.867 259 S HN 0.638 nan 8.310 nan 0.000 0.449 260 Y N 1.937 122.138 120.300 -0.165 0.000 2.145 260 Y HA -0.109 4.443 4.550 0.003 0.000 0.286 260 Y C 2.268 178.145 175.900 -0.038 0.000 1.145 260 Y CA 1.947 60.027 58.100 -0.033 0.000 1.148 260 Y CB -0.636 37.833 38.460 0.014 0.000 0.981 260 Y HN 0.125 nan 8.280 nan 0.000 0.507 261 V N 0.700 120.640 119.914 0.044 0.000 2.392 261 V HA -0.329 3.794 4.120 0.004 0.000 0.249 261 V C 2.348 178.340 176.094 -0.170 0.000 1.059 261 V CA 2.325 64.546 62.300 -0.132 0.000 1.051 261 V CB -0.603 30.990 31.823 -0.383 0.000 0.658 261 V HN 0.351 nan 8.190 nan 0.000 0.455 262 R N -1.204 119.198 120.500 -0.163 0.000 2.115 262 R HA -0.092 4.250 4.340 0.004 0.000 0.230 262 R C 2.216 178.489 176.300 -0.046 0.000 1.111 262 R CA 1.317 57.346 56.100 -0.119 0.000 0.976 262 R CB -0.336 29.883 30.300 -0.135 0.000 0.870 262 R HN 0.670 nan 8.270 nan 0.000 0.445 263 H N -0.853 118.155 119.070 -0.103 0.000 2.389 263 H HA -0.067 4.492 4.556 0.004 0.000 0.299 263 H C 2.044 177.302 175.328 -0.116 0.000 1.081 263 H CA 1.092 57.081 56.048 -0.099 0.000 1.345 263 H CB 0.337 30.018 29.762 -0.135 0.000 1.393 263 H HN -0.034 nan 8.280 nan 0.000 0.520 264 V N 1.095 120.975 119.914 -0.057 0.000 2.358 264 V HA -0.235 3.887 4.120 0.004 0.000 0.246 264 V C 2.329 178.427 176.094 0.007 0.000 1.047 264 V CA 1.417 63.690 62.300 -0.044 0.000 1.035 264 V CB -0.414 31.378 31.823 -0.052 0.000 0.658 264 V HN 0.384 nan 8.190 nan 0.000 0.452 265 L N -0.138 121.081 121.223 -0.006 0.000 2.191 265 L HA -0.160 4.183 4.340 0.004 0.000 0.212 265 L C 2.611 179.491 176.870 0.016 0.000 1.103 265 L CA 1.649 56.493 54.840 0.006 0.000 0.769 265 L CB -0.642 41.413 42.059 -0.007 0.000 0.908 265 L HN 0.367 nan 8.230 nan 0.000 0.438 266 S N -0.252 115.465 115.700 0.029 0.000 2.387 266 S HA -0.152 4.320 4.470 0.004 0.000 0.226 266 S C 2.106 176.736 174.600 0.049 0.000 1.026 266 S CA 1.255 59.479 58.200 0.040 0.000 0.972 266 S CB -0.152 63.087 63.200 0.064 0.000 0.814 266 S HN 0.685 nan 8.310 nan 0.000 0.477 267 c N 0.640 119.271 118.600 0.053 0.000 2.563 267 c HA 0.394 4.966 4.570 0.004 0.000 0.268 267 c C 2.285 176.417 174.090 0.070 0.000 1.365 267 c CA -0.461 55.923 56.329 0.093 0.000 1.754 267 c CB -1.794 40.757 42.510 0.069 0.000 1.932 267 c HN 0.495 nan 8.230 nan 0.000 0.536 268 L N 1.949 123.187 121.223 0.026 0.000 2.051 268 L HA -0.003 4.339 4.340 0.004 0.000 0.214 268 L C 2.482 179.311 176.870 -0.069 0.000 1.076 268 L CA 1.869 56.699 54.840 -0.017 0.000 0.758 268 L CB -1.413 40.642 42.059 -0.007 0.000 0.890 268 L HN 0.695 nan 8.230 nan 0.000 0.433 269 G N -0.477 108.299 108.800 -0.040 0.000 2.672 269 G HA2 -0.425 3.537 3.960 0.004 0.000 0.324 269 G HA3 -0.425 3.537 3.960 0.004 0.000 0.324 269 G C 0.952 175.793 174.900 -0.097 0.000 1.286 269 G CA 0.389 45.443 45.100 -0.076 0.000 1.004 269 G HN 0.461 nan 8.290 nan 0.000 0.548 270 G N 0.195 108.914 108.800 -0.135 0.000 2.462 270 G HA2 0.398 4.360 3.960 0.004 0.000 0.220 270 G HA3 0.398 4.360 3.960 0.004 0.000 0.220 270 G C 1.720 176.560 174.900 -0.100 0.000 1.121 270 G CA 1.861 46.893 45.100 -0.113 0.000 0.758 270 G HN 2.701 nan 8.290 nan 0.000 0.559 271 G N -1.322 107.415 108.800 -0.105 0.000 2.655 271 G HA2 0.008 3.970 3.960 0.004 0.000 0.680 271 G HA3 0.008 3.970 3.960 0.004 0.000 0.680 271 G C -0.743 174.106 174.900 -0.085 0.000 1.302 271 G CA -0.321 44.730 45.100 -0.083 0.000 0.872 271 G HN 0.730 nan 8.290 nan 0.000 0.540 272 L N 1.333 122.501 121.223 -0.092 0.000 2.261 272 L HA 0.703 5.045 4.340 0.004 0.000 0.289 272 L C 0.888 177.672 176.870 -0.144 0.000 1.059 272 L CA 0.386 55.143 54.840 -0.138 0.000 0.816 272 L CB 0.141 42.072 42.059 -0.214 0.000 1.191 272 L HN 1.590 nan 8.230 nan 0.000 0.431 273 A N 5.920 128.706 122.820 -0.058 0.000 2.310 273 A HA 0.637 4.959 4.320 0.004 0.000 0.299 273 A C -0.940 176.684 177.584 0.067 0.000 1.147 273 A CA -0.535 51.535 52.037 0.055 0.000 0.818 273 A CB 1.131 20.238 19.000 0.178 0.000 1.096 273 A HN 0.716 nan 8.150 nan 0.000 0.495 274 L N 2.697 123.964 121.223 0.073 0.000 2.470 274 L HA 0.863 5.206 4.340 0.004 0.000 0.268 274 L C -1.225 175.680 176.870 0.058 0.000 0.964 274 L CA -0.065 54.732 54.840 -0.072 0.000 0.839 274 L CB 1.450 43.354 42.059 -0.258 0.000 1.276 274 L HN 0.979 nan 8.230 nan 0.000 0.403 275 W N 3.485 124.703 121.300 -0.137 0.000 3.005 275 W HA 0.724 5.386 4.660 0.004 0.000 0.343 275 W C -1.736 174.793 176.519 0.017 0.000 1.243 275 W CA -1.050 56.229 57.345 -0.111 0.000 1.186 275 W CB 0.866 30.305 29.460 -0.034 0.000 1.453 275 W HN 0.734 nan 8.180 nan 0.000 0.575 276 R N 1.628 122.256 120.500 0.212 0.000 2.664 276 R HA 0.836 5.179 4.340 0.004 0.000 0.286 276 R C -1.411 175.064 176.300 0.292 0.000 0.967 276 R CA -0.692 55.456 56.100 0.081 0.000 0.933 276 R CB 1.853 32.024 30.300 -0.215 0.000 1.146 276 R HN 0.973 nan 8.270 nan 0.000 0.468 277 A N 2.877 125.890 122.820 0.323 0.000 2.599 277 A HA 0.570 4.892 4.320 0.004 0.000 0.281 277 A C 0.203 178.006 177.584 0.365 0.000 1.137 277 A CA 0.052 52.319 52.037 0.383 0.000 0.767 277 A CB 0.774 20.095 19.000 0.535 0.000 1.266 277 A HN 1.144 nan 8.150 nan 0.000 0.420 278 G N 2.270 111.179 108.800 0.182 0.000 2.536 278 G HA2 -0.320 3.642 3.960 0.004 0.000 0.280 278 G HA3 -0.320 3.642 3.960 0.004 0.000 0.280 278 G C 0.925 175.811 174.900 -0.024 0.000 1.152 278 G CA 0.846 46.027 45.100 0.136 0.000 0.970 278 G HN 1.752 nan 8.290 nan 0.000 0.549 279 Q N -0.502 119.172 119.800 -0.210 0.000 2.360 279 Q HA 0.201 4.543 4.340 0.004 0.000 0.202 279 Q C 0.150 175.839 176.000 -0.519 0.000 0.915 279 Q CA 0.062 55.597 55.803 -0.446 0.000 0.943 279 Q CB 0.364 28.624 28.738 -0.796 0.000 1.064 279 Q HN 0.562 nan 8.270 nan 0.000 0.511 280 W N 0.903 122.118 121.300 -0.143 0.000 2.570 280 W HA 0.485 5.147 4.660 0.004 0.000 0.337 280 W C -0.838 175.401 176.519 -0.467 0.000 1.067 280 W CA -1.171 55.948 57.345 -0.377 0.000 1.229 280 W CB 1.474 30.545 29.460 -0.649 0.000 1.355 280 W HN 0.016 nan 8.180 nan 0.000 0.555 281 L N 2.016 123.060 121.223 -0.298 0.000 2.296 281 L HA 0.438 4.780 4.340 0.004 0.000 0.286 281 L C -0.914 175.550 176.870 -0.677 0.000 1.023 281 L CA -0.635 54.010 54.840 -0.326 0.000 0.812 281 L CB 0.620 42.637 42.059 -0.069 0.000 1.223 281 L HN 0.277 nan 8.230 nan 0.000 0.421 282 W N 3.047 123.924 121.300 -0.706 0.000 2.706 282 W HA 0.832 5.494 4.660 0.004 0.000 0.346 282 W C -0.333 175.540 176.519 -1.077 0.000 1.071 282 W CA -0.672 56.085 57.345 -0.981 0.000 1.206 282 W CB 1.831 30.425 29.460 -1.444 0.000 1.413 282 W HN 0.625 nan 8.180 nan 0.000 0.542 283 A N 1.746 124.288 122.820 -0.463 0.000 2.498 283 A HA 0.836 5.158 4.320 0.004 0.000 0.298 283 A C -1.519 176.021 177.584 -0.073 0.000 1.075 283 A CA -0.777 51.100 52.037 -0.267 0.000 0.714 283 A CB 2.251 21.172 19.000 -0.132 0.000 1.299 283 A HN 0.636 nan 8.150 nan 0.000 0.407 284 Q N 0.818 120.660 119.800 0.070 0.000 2.327 284 Q HA 0.322 4.664 4.340 0.004 0.000 0.265 284 Q C -1.330 174.700 176.000 0.049 0.000 0.993 284 Q CA -0.682 55.192 55.803 0.117 0.000 0.885 284 Q CB 1.715 30.608 28.738 0.258 0.000 1.379 284 Q HN 0.764 nan 8.270 nan 0.000 0.408 285 R N 5.354 125.860 120.500 0.011 0.000 2.220 285 R HA 0.217 4.560 4.340 0.004 0.000 0.340 285 R C -0.038 176.221 176.300 -0.067 0.000 1.076 285 R CA 0.078 56.157 56.100 -0.036 0.000 0.920 285 R CB 0.138 30.415 30.300 -0.039 0.000 1.062 285 R HN 0.824 nan 8.270 nan 0.000 0.469 286 L N 2.944 124.113 121.223 -0.089 0.000 2.375 286 L HA 0.199 4.541 4.340 0.004 0.000 0.215 286 L C 1.559 178.295 176.870 -0.222 0.000 1.108 286 L CA 0.487 55.252 54.840 -0.124 0.000 0.830 286 L CB -0.131 41.864 42.059 -0.106 0.000 0.959 286 L HN 0.613 nan 8.230 nan 0.000 0.457 287 G N -1.262 107.381 108.800 -0.262 0.000 2.714 287 G HA2 0.125 4.087 3.960 0.004 0.000 0.197 287 G HA3 0.125 4.087 3.960 0.004 0.000 0.197 287 G C 0.458 174.997 174.900 -0.601 0.000 1.449 287 G CA -0.271 44.540 45.100 -0.482 0.000 1.065 287 G HN 0.165 nan 8.290 nan 0.000 0.575 288 H N -1.540 117.472 119.070 -0.097 0.000 2.705 288 H HA 0.194 4.752 4.556 0.004 0.000 0.269 288 H C 0.299 175.525 175.328 -0.170 0.000 0.998 288 H CA -0.426 55.539 56.048 -0.139 0.000 1.193 288 H CB -0.186 29.502 29.762 -0.124 0.000 1.485 288 H HN 0.117 nan 8.280 nan 0.000 0.521 289 c N 3.622 122.193 118.600 -0.050 0.000 2.499 289 c HA 0.133 4.706 4.570 0.004 0.000 0.386 289 c C 1.001 175.053 174.090 -0.063 0.000 1.293 289 c CA -0.683 55.642 56.329 -0.008 0.000 1.884 289 c CB -0.466 42.079 42.510 0.059 0.000 2.509 289 c HN 0.423 nan 8.230 nan 0.000 0.566 290 H N 2.226 121.362 119.070 0.111 0.000 2.975 290 H HA 0.173 4.731 4.556 0.004 0.000 0.303 290 H C 0.206 175.549 175.328 0.024 0.000 1.023 290 H CA 0.764 56.839 56.048 0.044 0.000 1.473 290 H CB 0.601 30.465 29.762 0.170 0.000 1.498 290 H HN 0.641 nan 8.280 nan 0.000 0.549 291 T N 5.177 119.689 114.554 -0.070 0.000 2.824 291 T HA 0.357 4.709 4.350 0.004 0.000 0.282 291 T C -0.602 174.037 174.700 -0.101 0.000 0.993 291 T CA -0.639 61.505 62.100 0.073 0.000 0.967 291 T CB 0.659 69.625 68.868 0.164 0.000 0.960 291 T HN 0.302 nan 8.240 nan 0.000 0.441 292 Y N 1.988 122.564 120.300 0.460 0.000 2.487 292 Y HA 0.730 5.283 4.550 0.004 0.000 0.337 292 Y C -0.019 176.177 175.900 0.492 0.000 1.076 292 Y CA -1.222 57.114 58.100 0.393 0.000 1.115 292 Y CB 1.356 39.959 38.460 0.238 0.000 1.235 292 Y HN 0.672 nan 8.280 nan 0.000 0.468 293 W N 0.375 121.827 121.300 0.253 0.000 2.902 293 W HA 0.941 5.603 4.660 0.004 0.000 0.346 293 W C -1.827 174.688 176.519 -0.007 0.000 1.139 293 W CA -1.887 55.492 57.345 0.057 0.000 1.139 293 W CB 1.364 30.761 29.460 -0.106 0.000 1.439 293 W HN 0.782 nan 8.180 nan 0.000 0.558 294 A N 1.262 124.169 122.820 0.145 0.000 2.577 294 A HA 0.558 4.881 4.320 0.004 0.000 0.297 294 A C -1.968 175.789 177.584 0.288 0.000 1.060 294 A CA -0.670 51.373 52.037 0.010 0.000 0.697 294 A CB 1.343 20.362 19.000 0.031 0.000 1.281 294 A HN 0.509 nan 8.150 nan 0.000 0.402 295 V N 1.629 121.707 119.914 0.273 0.000 2.432 295 V HA 0.746 4.868 4.120 0.004 0.000 0.275 295 V C 0.591 176.830 176.094 0.241 0.000 1.043 295 V CA 0.488 62.978 62.300 0.317 0.000 0.925 295 V CB 1.127 33.181 31.823 0.385 0.000 0.985 295 V HN 1.142 nan 8.190 nan 0.000 0.466 296 S N 3.157 119.013 115.700 0.261 0.000 2.843 296 S HA 0.569 5.041 4.470 0.004 0.000 0.301 296 S C -0.803 173.867 174.600 0.117 0.000 1.206 296 S CA -0.650 57.660 58.200 0.183 0.000 0.875 296 S CB 1.518 64.822 63.200 0.173 0.000 1.248 296 S HN 0.724 nan 8.310 nan 0.000 0.555 297 E N 1.182 121.425 120.200 0.072 0.000 2.405 297 E HA 0.300 4.652 4.350 0.004 0.000 0.253 297 E C 0.704 177.393 176.600 0.149 0.000 1.257 297 E CA -0.108 56.298 56.400 0.010 0.000 0.960 297 E CB 0.242 29.939 29.700 -0.006 0.000 1.077 297 E HN 0.542 nan 8.360 nan 0.000 0.512 298 E N -0.040 120.212 120.200 0.087 0.000 2.418 298 E HA -0.042 4.311 4.350 0.004 0.000 0.197 298 E C 0.121 176.918 176.600 0.329 0.000 1.026 298 E CA 0.299 56.822 56.400 0.205 0.000 0.862 298 E CB -0.041 29.742 29.700 0.138 0.000 0.799 298 E HN 0.317 nan 8.360 nan 0.000 0.518 299 L N 1.308 122.635 121.223 0.174 0.000 2.395 299 L HA 0.202 4.544 4.340 0.004 0.000 0.269 299 L C 0.459 177.197 176.870 -0.220 0.000 1.133 299 L CA -0.573 54.287 54.840 0.034 0.000 0.812 299 L CB 0.827 42.856 42.059 -0.051 0.000 1.125 299 L HN 0.052 nan 8.230 nan 0.000 0.452 300 L N 5.907 126.827 121.223 -0.505 0.000 2.562 300 L HA 0.142 4.484 4.340 0.004 0.000 0.271 300 L C -1.721 174.619 176.870 -0.884 0.000 1.167 300 L CA -1.231 52.867 54.840 -1.236 0.000 0.917 300 L CB 0.409 41.889 42.059 -0.964 0.000 1.187 300 L HN 0.397 nan 8.230 nan 0.000 0.482 301 P HA 0.053 nan 4.420 nan 0.000 0.271 301 P C -1.167 175.854 177.300 -0.466 0.000 1.216 301 P CA -0.227 62.539 63.100 -0.557 0.000 0.771 301 P CB 0.445 31.887 31.700 -0.429 0.000 0.864 302 N N 0.644 119.171 118.700 -0.288 0.000 2.379 302 N HA 0.077 4.819 4.740 0.004 0.000 0.260 302 N C 0.981 176.394 175.510 -0.162 0.000 1.254 302 N CA -0.831 52.071 53.050 -0.246 0.000 0.958 302 N CB 0.190 38.577 38.487 -0.167 0.000 1.208 302 N HN 0.183 nan 8.380 nan 0.000 0.532 303 S N -0.369 115.247 115.700 -0.141 0.000 2.380 303 S HA -0.150 4.322 4.470 0.004 0.000 0.229 303 S C 1.456 176.203 174.600 0.244 0.000 1.043 303 S CA 1.459 59.678 58.200 0.032 0.000 1.038 303 S CB -1.218 61.987 63.200 0.008 0.000 0.872 303 S HN 0.955 nan 8.310 nan 0.000 0.456 304 G N 2.046 110.896 108.800 0.082 0.000 2.651 304 G HA2 -0.342 3.621 3.960 0.004 0.000 0.315 304 G HA3 -0.342 3.621 3.960 0.004 0.000 0.315 304 G C 0.194 175.157 174.900 0.105 0.000 1.258 304 G CA 0.843 45.962 45.100 0.031 0.000 1.002 304 G HN 0.922 nan 8.290 nan 0.000 0.551 305 H N -0.300 118.776 119.070 0.010 0.000 2.505 305 H HA 0.535 5.093 4.556 0.004 0.000 0.260 305 H C 0.824 176.073 175.328 -0.133 0.000 1.168 305 H CA -0.033 55.989 56.048 -0.043 0.000 0.945 305 H CB -0.157 29.571 29.762 -0.056 0.000 1.800 305 H HN 2.100 nan 8.280 nan 0.000 0.586 306 G N 1.642 110.428 108.800 -0.023 0.000 2.612 306 G HA2 -0.171 3.792 3.960 0.004 0.000 0.686 306 G HA3 -0.171 3.792 3.960 0.004 0.000 0.686 306 G C -3.066 171.255 174.900 -0.965 0.000 1.274 306 G CA -0.752 44.022 45.100 -0.544 0.000 0.849 306 G HN 0.279 nan 8.290 nan 0.000 0.595 307 P HA 0.383 nan 4.420 nan 0.000 0.279 307 P C -0.075 176.712 177.300 -0.855 0.000 1.276 307 P CA -0.233 61.981 63.100 -1.475 0.000 0.801 307 P CB 0.933 31.722 31.700 -1.519 0.000 1.127 308 D N -1.045 118.811 120.400 -0.907 0.000 2.264 308 D HA 0.130 4.773 4.640 0.004 0.000 0.208 308 D C 1.210 176.979 176.300 -0.885 0.000 0.966 308 D CA 1.377 54.817 54.000 -0.934 0.000 0.864 308 D CB -0.159 39.834 40.800 -1.344 0.000 0.933 308 D HN 0.671 nan 8.370 nan 0.000 0.499 309 G N -0.572 107.678 108.800 -0.917 0.000 2.315 309 G HA2 0.188 4.150 3.960 0.004 0.000 0.294 309 G HA3 0.188 4.150 3.960 0.004 0.000 0.294 309 G C -1.767 173.109 174.900 -0.039 0.000 1.300 309 G CA -0.854 44.040 45.100 -0.342 0.000 0.843 309 G HN -0.010 nan 8.290 nan 0.000 0.527 310 E N -0.312 120.008 120.200 0.201 0.000 2.179 310 E HA 0.551 4.903 4.350 0.004 0.000 0.275 310 E C -0.236 176.529 176.600 0.274 0.000 0.945 310 E CA -0.681 55.788 56.400 0.115 0.000 0.792 310 E CB 1.877 31.551 29.700 -0.044 0.000 1.125 310 E HN 0.324 nan 8.360 nan 0.000 0.397 311 V N 7.012 127.091 119.914 0.276 0.000 2.529 311 V HA 0.132 4.254 4.120 0.004 0.000 0.292 311 V C -1.708 174.450 176.094 0.108 0.000 1.028 311 V CA -0.952 61.482 62.300 0.224 0.000 1.074 311 V CB 0.392 32.337 31.823 0.204 0.000 0.958 311 V HN 0.701 nan 8.190 nan 0.000 0.481 312 P HA 0.212 nan 4.420 nan 0.000 0.276 312 P C -0.040 177.285 177.300 0.043 0.000 1.244 312 P CA -0.470 62.673 63.100 0.072 0.000 0.801 312 P CB 1.772 33.521 31.700 0.081 0.000 1.006 313 K N 0.790 121.204 120.400 0.024 0.000 2.306 313 K HA -0.011 4.312 4.320 0.004 0.000 0.200 313 K C 1.426 178.027 176.600 0.002 0.000 1.083 313 K CA 0.407 56.693 56.287 -0.002 0.000 0.959 313 K CB -0.050 32.432 32.500 -0.031 0.000 0.994 313 K HN 0.350 nan 8.250 nan 0.000 0.492 314 D N 1.449 121.854 120.400 0.009 0.000 2.264 314 D HA -0.138 4.504 4.640 0.004 0.000 0.208 314 D C 0.030 176.331 176.300 0.002 0.000 0.966 314 D CA 0.994 54.996 54.000 0.002 0.000 0.864 314 D CB 0.085 40.890 40.800 0.008 0.000 0.933 314 D HN 0.195 nan 8.370 nan 0.000 0.499 315 K N 0.131 120.542 120.400 0.018 0.000 2.578 315 K HA 0.280 4.603 4.320 0.004 0.000 0.287 315 K C -0.805 175.828 176.600 0.054 0.000 1.010 315 K CA -1.057 55.239 56.287 0.016 0.000 0.889 315 K CB 1.058 33.559 32.500 0.001 0.000 1.514 315 K HN -0.015 nan 8.250 nan 0.000 0.424 316 E N 0.169 120.403 120.200 0.056 0.000 2.390 316 E HA 0.471 4.823 4.350 0.004 0.000 0.261 316 E C -0.394 176.290 176.600 0.139 0.000 1.076 316 E CA -0.838 55.632 56.400 0.117 0.000 0.905 316 E CB 0.755 30.480 29.700 0.042 0.000 0.984 316 E HN 0.713 nan 8.360 nan 0.000 0.427 317 G N 0.984 109.885 108.800 0.167 0.000 2.666 317 G HA2 0.511 4.473 3.960 0.004 0.000 0.303 317 G HA3 0.511 4.473 3.960 0.004 0.000 0.303 317 G C -0.312 174.616 174.900 0.046 0.000 1.412 317 G CA -0.677 44.507 45.100 0.140 0.000 0.979 317 G HN 0.638 nan 8.290 nan 0.000 0.507 318 G N -0.076 108.690 108.800 -0.057 0.000 2.378 318 G HA2 0.467 4.429 3.960 0.004 0.000 0.255 318 G HA3 0.467 4.429 3.960 0.004 0.000 0.255 318 G C 0.913 175.480 174.900 -0.555 0.000 1.270 318 G CA 0.366 45.114 45.100 -0.587 0.000 0.876 318 G HN 1.451 nan 8.290 nan 0.000 0.521 319 V N 0.354 119.882 119.914 -0.644 0.000 3.502 319 V HA 0.620 4.742 4.120 0.004 0.000 0.288 319 V C -0.042 175.917 176.094 -0.226 0.000 1.461 319 V CA -0.303 61.479 62.300 -0.864 0.000 1.029 319 V CB -0.630 30.588 31.823 -1.009 0.000 0.843 319 V HN 0.544 nan 8.190 nan 0.000 0.438 320 F N 0.813 120.587 119.950 -0.293 0.000 2.669 320 F HA 0.665 5.194 4.527 0.004 0.000 0.315 320 F C -2.144 173.580 175.800 -0.127 0.000 1.109 320 F CA -0.674 57.258 58.000 -0.113 0.000 1.028 320 F CB 1.803 40.764 39.000 -0.065 0.000 1.287 320 F HN 0.021 nan 8.300 nan 0.000 0.452 321 D N 5.220 125.217 120.400 -0.672 0.000 2.481 321 D HA 0.220 4.862 4.640 0.004 0.000 0.246 321 D C 0.357 176.285 176.300 -0.620 0.000 1.109 321 D CA -0.381 53.293 54.000 -0.544 0.000 0.845 321 D CB 1.948 42.541 40.800 -0.346 0.000 1.160 321 D HN 0.613 nan 8.370 nan 0.000 0.534 322 L N 4.435 125.463 121.223 -0.326 0.000 2.131 322 L HA 0.114 4.457 4.340 0.004 0.000 0.210 322 L C 1.961 178.824 176.870 -0.011 0.000 1.092 322 L CA 2.278 57.115 54.840 -0.005 0.000 0.759 322 L CB -0.572 41.567 42.059 0.134 0.000 0.903 322 L HN 0.601 nan 8.230 nan 0.000 0.435 323 G N -0.027 108.617 108.800 -0.261 0.000 2.587 323 G HA2 -0.256 3.707 3.960 0.004 0.000 0.217 323 G HA3 -0.256 3.707 3.960 0.004 0.000 0.217 323 G C -0.577 174.468 174.900 0.243 0.000 1.240 323 G CA 1.030 46.016 45.100 -0.191 0.000 0.794 323 G HN 0.365 nan 8.290 nan 0.000 0.580 324 P HA -0.065 nan 4.420 nan 0.000 0.220 324 P C 1.511 178.885 177.300 0.124 0.000 1.148 324 P CA 0.580 63.788 63.100 0.179 0.000 0.803 324 P CB -0.096 31.647 31.700 0.072 0.000 0.782 325 F N 0.227 120.154 119.950 -0.038 0.000 2.102 325 F HA -0.173 4.357 4.527 0.004 0.000 0.298 325 F C 1.885 177.746 175.800 0.102 0.000 1.105 325 F CA 1.459 59.487 58.000 0.047 0.000 1.239 325 F CB -0.559 38.519 39.000 0.130 0.000 0.991 325 F HN -0.249 nan 8.300 nan 0.000 0.474 326 I N -0.124 120.553 120.570 0.178 0.000 2.315 326 I HA -0.202 3.970 4.170 0.004 0.000 0.248 326 I C 2.467 178.570 176.117 -0.023 0.000 1.117 326 I CA 0.981 62.320 61.300 0.065 0.000 1.404 326 I CB -1.407 36.700 38.000 0.178 0.000 1.071 326 I HN 0.064 nan 8.210 nan 0.000 0.419 327 V N 1.116 121.049 119.914 0.032 0.000 2.343 327 V HA -0.263 3.860 4.120 0.004 0.000 0.247 327 V C 2.091 178.152 176.094 -0.054 0.000 1.051 327 V CA 1.887 64.169 62.300 -0.029 0.000 1.036 327 V CB -0.644 31.160 31.823 -0.031 0.000 0.654 327 V HN 0.306 nan 8.190 nan 0.000 0.451 328 D N -0.364 119.994 120.400 -0.071 0.000 2.219 328 D HA -0.100 4.542 4.640 0.004 0.000 0.205 328 D C 1.854 178.093 176.300 -0.102 0.000 0.970 328 D CA 0.746 54.698 54.000 -0.079 0.000 0.851 328 D CB -0.182 40.566 40.800 -0.086 0.000 0.943 328 D HN 0.336 nan 8.370 nan 0.000 0.488 329 L N 0.575 121.668 121.223 -0.217 0.000 2.056 329 L HA -0.029 4.313 4.340 0.004 0.000 0.207 329 L C 1.979 178.857 176.870 0.014 0.000 1.078 329 L CA 1.254 56.007 54.840 -0.145 0.000 0.749 329 L CB -0.396 41.496 42.059 -0.278 0.000 0.901 329 L HN -0.015 nan 8.230 nan 0.000 0.433 330 I N -0.984 119.558 120.570 -0.047 0.000 2.226 330 I HA -0.315 3.858 4.170 0.004 0.000 0.245 330 I C 2.163 178.272 176.117 -0.013 0.000 1.100 330 I CA 1.729 63.001 61.300 -0.046 0.000 1.374 330 I CB -0.660 37.298 38.000 -0.070 0.000 1.057 330 I HN 0.259 nan 8.210 nan 0.000 0.413 331 T N 0.866 115.422 114.554 0.003 0.000 2.788 331 T HA -0.207 4.145 4.350 0.004 0.000 0.268 331 T C 1.640 176.383 174.700 0.072 0.000 1.044 331 T CA 1.326 63.439 62.100 0.020 0.000 1.139 331 T CB -0.374 68.506 68.868 0.021 0.000 0.867 331 T HN 0.281 nan 8.240 nan 0.000 0.454 332 F N 2.673 122.593 119.950 -0.049 0.000 2.146 332 F HA -0.121 4.409 4.527 0.004 0.000 0.298 332 F C 2.537 178.331 175.800 -0.010 0.000 1.096 332 F CA 1.677 59.661 58.000 -0.026 0.000 1.275 332 F CB -0.963 38.020 39.000 -0.028 0.000 1.008 332 F HN 0.207 nan 8.300 nan 0.000 0.480 333 T N -2.655 111.819 114.554 -0.134 0.000 3.098 333 T HA -0.087 4.266 4.350 0.004 0.000 0.266 333 T C 1.303 175.900 174.700 -0.171 0.000 1.145 333 T CA 1.313 63.287 62.100 -0.211 0.000 1.092 333 T CB -0.540 68.292 68.868 -0.060 0.000 0.908 333 T HN 0.507 nan 8.240 nan 0.000 0.526 334 E N 0.352 120.478 120.200 -0.123 0.000 2.481 334 E HA 0.366 4.718 4.350 0.004 0.000 0.198 334 E C 1.650 178.195 176.600 -0.091 0.000 1.027 334 E CA 0.054 56.401 56.400 -0.088 0.000 0.900 334 E CB 0.076 29.744 29.700 -0.054 0.000 0.993 334 E HN 0.595 nan 8.360 nan 0.000 0.482 335 G N 1.842 110.561 108.800 -0.136 0.000 2.220 335 G HA2 -0.402 3.560 3.960 0.004 0.000 0.269 335 G HA3 -0.402 3.560 3.960 0.004 0.000 0.269 335 G C 1.218 176.102 174.900 -0.028 0.000 0.977 335 G CA 0.933 45.971 45.100 -0.104 0.000 0.634 335 G HN 0.446 nan 8.290 nan 0.000 0.539 336 S N -0.383 115.311 115.700 -0.011 0.000 2.593 336 S HA 0.557 5.029 4.470 0.004 0.000 0.217 336 S C 1.006 175.631 174.600 0.041 0.000 0.966 336 S CA 0.892 59.098 58.200 0.011 0.000 0.914 336 S CB 0.850 64.049 63.200 -0.001 0.000 0.776 336 S HN 1.807 nan 8.310 nan 0.000 0.523 337 G N 0.441 109.291 108.800 0.083 0.000 2.667 337 G HA2 0.645 4.607 3.960 0.004 0.000 0.298 337 G HA3 0.645 4.607 3.960 0.004 0.000 0.298 337 G C -0.965 174.091 174.900 0.261 0.000 1.377 337 G CA -1.039 44.136 45.100 0.125 0.000 0.964 337 G HN 0.111 nan 8.290 nan 0.000 0.493 338 R N 0.040 120.648 120.500 0.181 0.000 2.652 338 R HA 0.565 4.907 4.340 0.004 0.000 0.272 338 R C 1.007 177.249 176.300 -0.097 0.000 1.162 338 R CA -0.407 55.794 56.100 0.169 0.000 1.199 338 R CB 0.416 30.753 30.300 0.062 0.000 1.166 338 R HN 0.459 nan 8.270 nan 0.000 0.597 339 S N 2.417 117.823 115.700 -0.490 0.000 2.509 339 S HA 0.125 4.597 4.470 0.004 0.000 0.287 339 S C -1.983 172.425 174.600 -0.319 0.000 1.248 339 S CA -1.101 56.589 58.200 -0.850 0.000 1.089 339 S CB 0.016 62.805 63.200 -0.685 0.000 0.900 339 S HN 0.289 nan 8.310 nan 0.000 0.496 340 P HA 0.147 nan 4.420 nan 0.000 0.271 340 P C -0.670 176.757 177.300 0.212 0.000 1.216 340 P CA -0.276 62.798 63.100 -0.045 0.000 0.771 340 P CB 0.522 32.044 31.700 -0.296 0.000 0.864 341 R N 2.150 122.784 120.500 0.223 0.000 2.539 341 R HA 0.210 4.552 4.340 0.004 0.000 0.275 341 R C 0.350 176.874 176.300 0.374 0.000 1.077 341 R CA 0.069 56.251 56.100 0.136 0.000 1.097 341 R CB 0.116 30.479 30.300 0.104 0.000 1.018 341 R HN 0.619 nan 8.270 nan 0.000 0.483 342 Y N -1.971 118.478 120.300 0.249 0.000 2.729 342 Y HA 0.478 5.031 4.550 0.004 0.000 0.266 342 Y C -0.163 175.646 175.900 -0.151 0.000 1.064 342 Y CA -0.951 57.122 58.100 -0.045 0.000 1.251 342 Y CB 0.016 38.340 38.460 -0.227 0.000 1.379 342 Y HN 0.468 nan 8.280 nan 0.000 0.569 343 A N 2.532 125.226 122.820 -0.211 0.000 2.320 343 A HA 0.615 4.937 4.320 0.004 0.000 0.287 343 A C -0.690 176.885 177.584 -0.015 0.000 1.181 343 A CA -0.397 51.581 52.037 -0.098 0.000 0.831 343 A CB 0.082 19.020 19.000 -0.103 0.000 1.102 343 A HN 0.445 nan 8.150 nan 0.000 0.513 344 L N 2.457 123.621 121.223 -0.097 0.000 2.275 344 L HA 0.378 4.720 4.340 0.004 0.000 0.288 344 L C -0.980 175.747 176.870 -0.238 0.000 1.046 344 L CA -0.212 54.574 54.840 -0.089 0.000 0.805 344 L CB 1.050 43.062 42.059 -0.077 0.000 1.193 344 L HN 0.795 nan 8.230 nan 0.000 0.426 345 W N 3.508 124.736 121.300 -0.119 0.000 2.475 345 W HA 0.478 5.140 4.660 0.003 0.000 0.317 345 W C -0.797 175.663 176.519 -0.098 0.000 1.046 345 W CA -0.239 57.103 57.345 -0.004 0.000 1.215 345 W CB 1.442 30.966 29.460 0.107 0.000 1.335 345 W HN 0.146 nan 8.180 nan 0.000 0.471 346 F N 3.411 123.686 119.950 0.542 0.000 2.427 346 F HA 0.362 4.891 4.527 0.004 0.000 0.348 346 F C 0.079 176.177 175.800 0.495 0.000 1.125 346 F CA -1.095 57.202 58.000 0.494 0.000 0.989 346 F CB 1.026 40.225 39.000 0.332 0.000 1.165 346 F HN 0.144 nan 8.300 nan 0.000 0.442 347 C N 5.990 125.715 119.300 0.709 0.000 2.246 347 C HA 0.766 5.229 4.460 0.004 0.000 0.329 347 C C -0.288 175.047 174.990 0.574 0.000 1.221 347 C CA -0.521 58.842 59.018 0.576 0.000 1.697 347 C CB -0.933 27.175 27.740 0.614 0.000 2.312 347 C HN 0.575 nan 8.230 nan 0.000 0.509 348 V N 7.709 127.899 119.914 0.461 0.000 2.364 348 V HA 0.672 4.795 4.120 0.004 0.000 0.272 348 V C 1.027 177.361 176.094 0.399 0.000 1.036 348 V CA 0.287 62.821 62.300 0.389 0.000 0.880 348 V CB 0.857 32.856 31.823 0.294 0.000 0.991 348 V HN 1.097 nan 8.190 nan 0.000 0.460 349 G N 3.604 112.654 108.800 0.418 0.000 2.795 349 G HA2 0.608 4.571 3.960 0.004 0.000 0.267 349 G HA3 0.608 4.571 3.960 0.004 0.000 0.267 349 G C -0.484 174.573 174.900 0.261 0.000 1.362 349 G CA -0.603 44.755 45.100 0.431 0.000 1.048 349 G HN 0.617 nan 8.290 nan 0.000 0.547 350 E N -1.006 119.341 120.200 0.246 0.000 2.351 350 E HA 0.238 4.590 4.350 0.004 0.000 0.255 350 E C 1.593 178.358 176.600 0.276 0.000 1.188 350 E CA 0.237 56.754 56.400 0.193 0.000 0.940 350 E CB 1.050 30.901 29.700 0.251 0.000 1.094 350 E HN 0.437 nan 8.360 nan 0.000 0.474 351 S N -0.257 115.537 115.700 0.156 0.000 2.453 351 S HA -0.086 4.386 4.470 0.004 0.000 0.231 351 S C 0.213 174.927 174.600 0.191 0.000 1.005 351 S CA -0.007 58.234 58.200 0.068 0.000 0.949 351 S CB -0.264 62.867 63.200 -0.115 0.000 0.774 351 S HN 0.375 nan 8.310 nan 0.000 0.510 352 W N 3.674 125.069 121.300 0.158 0.000 2.347 352 W HA 0.250 4.912 4.660 0.003 0.000 0.333 352 W C -1.318 175.306 176.519 0.175 0.000 1.383 352 W CA -1.793 55.634 57.345 0.136 0.000 1.283 352 W CB 0.094 29.600 29.460 0.077 0.000 1.253 352 W HN 0.150 nan 8.180 nan 0.000 0.563 353 P HA -0.210 nan 4.420 nan 0.000 0.226 353 P C 0.967 178.313 177.300 0.077 0.000 1.153 353 P CA 1.491 64.639 63.100 0.080 0.000 0.777 353 P CB 0.483 32.243 31.700 0.101 0.000 0.794 354 Q N 0.073 119.980 119.800 0.177 0.000 2.269 354 Q HA -0.007 4.335 4.340 0.004 0.000 0.201 354 Q C 0.518 176.581 176.000 0.104 0.000 0.946 354 Q CA 0.522 56.392 55.803 0.113 0.000 0.877 354 Q CB -0.800 27.997 28.738 0.099 0.000 0.963 354 Q HN 0.321 nan 8.270 nan 0.000 0.472 355 D N 1.629 122.133 120.400 0.173 0.000 2.493 355 D HA -0.077 4.566 4.640 0.004 0.000 0.240 355 D C -0.435 175.959 176.300 0.157 0.000 1.142 355 D CA 0.679 54.793 54.000 0.191 0.000 0.872 355 D CB 0.490 41.480 40.800 0.317 0.000 1.173 355 D HN -0.065 nan 8.370 nan 0.000 0.467 356 Q N 4.583 124.449 119.800 0.110 0.000 2.849 356 Q HA 0.199 4.541 4.340 0.004 0.000 0.289 356 Q C -1.593 174.450 176.000 0.070 0.000 1.012 356 Q CA -1.402 54.430 55.803 0.048 0.000 0.899 356 Q CB 1.603 30.348 28.738 0.010 0.000 1.235 356 Q HN 0.465 nan 8.270 nan 0.000 0.457 357 P HA -0.232 nan 4.420 nan 0.000 0.218 357 P C 0.857 178.221 177.300 0.107 0.000 1.148 357 P CA 1.044 64.255 63.100 0.186 0.000 0.822 357 P CB 0.081 32.012 31.700 0.386 0.000 0.784 358 W N 1.488 122.731 121.300 -0.095 0.000 2.421 358 W HA -0.105 4.558 4.660 0.004 0.000 0.270 358 W C 1.371 177.836 176.519 -0.089 0.000 1.233 358 W CA 1.683 58.968 57.345 -0.101 0.000 1.226 358 W CB -0.612 28.730 29.460 -0.195 0.000 1.121 358 W HN 0.017 nan 8.180 nan 0.000 0.579 359 T N 0.646 115.210 114.554 0.017 0.000 2.674 359 T HA -0.189 4.163 4.350 0.004 0.000 0.265 359 T C 1.704 176.321 174.700 -0.139 0.000 1.039 359 T CA 1.690 63.764 62.100 -0.042 0.000 1.150 359 T CB -0.163 68.692 68.868 -0.023 0.000 0.864 359 T HN 0.116 nan 8.240 nan 0.000 0.427 360 K N 0.026 120.335 120.400 -0.152 0.000 2.323 360 K HA 0.242 4.564 4.320 0.004 0.000 0.197 360 K C 0.327 176.801 176.600 -0.211 0.000 1.043 360 K CA -0.096 56.084 56.287 -0.178 0.000 0.997 360 K CB 0.287 32.674 32.500 -0.188 0.000 0.807 360 K HN 0.090 nan 8.250 nan 0.000 0.497 361 R N 1.042 121.405 120.500 -0.228 0.000 3.333 361 R HA -0.170 4.172 4.340 0.004 0.000 0.256 361 R C 0.713 176.961 176.300 -0.087 0.000 1.010 361 R CA -0.085 55.877 56.100 -0.229 0.000 0.680 361 R CB -2.157 27.867 30.300 -0.460 0.000 1.102 361 R HN 0.225 nan 8.270 nan 0.000 0.440 362 L N -0.975 120.216 121.223 -0.054 0.000 2.141 362 L HA -0.055 4.287 4.340 0.004 0.000 0.209 362 L C 0.795 177.785 176.870 0.201 0.000 1.094 362 L CA 1.009 55.858 54.840 0.015 0.000 0.763 362 L CB 0.108 42.078 42.059 -0.148 0.000 0.908 362 L HN 0.050 nan 8.230 nan 0.000 0.437 363 V N 1.346 121.424 119.914 0.273 0.000 2.349 363 V HA 0.360 4.482 4.120 0.004 0.000 0.284 363 V C -0.142 176.183 176.094 0.385 0.000 1.014 363 V CA -0.221 62.312 62.300 0.388 0.000 0.826 363 V CB 1.598 33.642 31.823 0.369 0.000 1.009 363 V HN 0.084 nan 8.190 nan 0.000 0.431 364 M N 5.129 124.996 119.600 0.445 0.000 2.321 364 M HA 0.620 5.102 4.480 0.004 0.000 0.315 364 M C -0.967 175.712 176.300 0.632 0.000 1.052 364 M CA -0.610 54.996 55.300 0.510 0.000 0.936 364 M CB 2.058 34.910 32.600 0.420 0.000 1.639 364 M HN 0.287 nan 8.290 nan 0.000 0.433 365 V N 3.058 123.320 119.914 0.580 0.000 2.443 365 V HA 0.427 4.549 4.120 0.004 0.000 0.293 365 V C -0.150 176.086 176.094 0.237 0.000 1.021 365 V CA -0.966 61.591 62.300 0.429 0.000 0.848 365 V CB 2.177 34.218 31.823 0.363 0.000 0.998 365 V HN 0.791 nan 8.190 nan 0.000 0.424 366 K N 3.823 124.141 120.400 -0.136 0.000 2.156 366 K HA 0.734 5.057 4.320 0.004 0.000 0.271 366 K C -1.330 175.155 176.600 -0.191 0.000 0.995 366 K CA -0.410 55.466 56.287 -0.685 0.000 0.890 366 K CB 1.704 33.401 32.500 -1.338 0.000 1.073 366 K HN 0.479 nan 8.250 nan 0.000 0.454 367 V N 4.761 124.611 119.914 -0.107 0.000 2.443 367 V HA 0.310 4.432 4.120 0.004 0.000 0.293 367 V C -0.880 175.244 176.094 0.050 0.000 1.021 367 V CA -0.934 61.412 62.300 0.077 0.000 0.848 367 V CB 1.681 33.645 31.823 0.236 0.000 0.998 367 V HN 0.538 nan 8.190 nan 0.000 0.424 368 V N 7.546 127.505 119.914 0.074 0.000 2.378 368 V HA 0.403 4.526 4.120 0.004 0.000 0.288 368 V C -2.497 173.615 176.094 0.029 0.000 1.016 368 V CA -2.049 60.291 62.300 0.068 0.000 0.840 368 V CB 2.324 34.188 31.823 0.068 0.000 0.994 368 V HN 0.716 nan 8.190 nan 0.000 0.431 369 P HA 0.152 nan 4.420 nan 0.000 0.274 369 P C 1.191 178.265 177.300 -0.376 0.000 1.291 369 P CA -0.077 62.886 63.100 -0.229 0.000 0.815 369 P CB 0.600 32.217 31.700 -0.139 0.000 0.897 370 T N -0.658 113.675 114.554 -0.369 0.000 2.897 370 T HA -0.244 4.109 4.350 0.004 0.000 0.271 370 T C 1.626 176.103 174.700 -0.371 0.000 1.084 370 T CA 1.493 63.368 62.100 -0.374 0.000 1.123 370 T CB -1.436 67.171 68.868 -0.435 0.000 0.865 370 T HN 0.509 nan 8.240 nan 0.000 0.496 371 C N 0.952 119.963 119.300 -0.482 0.000 2.435 371 C HA 0.231 4.693 4.460 0.004 0.000 0.279 371 C C 2.563 177.273 174.990 -0.466 0.000 1.321 371 C CA -0.169 58.553 59.018 -0.492 0.000 1.752 371 C CB -1.831 25.416 27.740 -0.821 0.000 1.959 371 C HN 0.531 nan 8.230 nan 0.000 0.500 372 L N 0.775 121.642 121.223 -0.594 0.000 2.131 372 L HA -0.024 4.318 4.340 0.004 0.000 0.206 372 L C 3.209 179.687 176.870 -0.653 0.000 1.087 372 L CA 1.529 56.031 54.840 -0.562 0.000 0.767 372 L CB -0.821 40.769 42.059 -0.782 0.000 0.917 372 L HN 0.368 nan 8.230 nan 0.000 0.441 373 R N 0.927 120.880 120.500 -0.911 0.000 2.081 373 R HA -0.159 4.183 4.340 0.004 0.000 0.235 373 R C 2.311 178.412 176.300 -0.332 0.000 1.131 373 R CA 1.465 57.030 56.100 -0.892 0.000 0.960 373 R CB -0.188 29.784 30.300 -0.547 0.000 0.856 373 R HN 0.300 nan 8.270 nan 0.000 0.436 374 A N 1.229 123.911 122.820 -0.231 0.000 1.898 374 A HA -0.092 4.230 4.320 0.004 0.000 0.216 374 A C 2.223 179.771 177.584 -0.060 0.000 1.181 374 A CA 1.069 53.044 52.037 -0.102 0.000 0.620 374 A CB -0.481 18.480 19.000 -0.066 0.000 0.819 374 A HN 0.350 nan 8.150 nan 0.000 0.442 375 L N -0.581 120.628 121.223 -0.024 0.000 2.046 375 L HA -0.165 4.177 4.340 0.004 0.000 0.208 375 L C 2.520 179.512 176.870 0.204 0.000 1.077 375 L CA 1.054 55.985 54.840 0.151 0.000 0.747 375 L CB -0.513 41.693 42.059 0.245 0.000 0.896 375 L HN 0.253 nan 8.230 nan 0.000 0.432 376 V N -0.724 119.280 119.914 0.149 0.000 2.358 376 V HA -0.214 3.908 4.120 0.004 0.000 0.246 376 V C 2.548 178.738 176.094 0.160 0.000 1.047 376 V CA 1.482 63.886 62.300 0.173 0.000 1.035 376 V CB -0.400 31.537 31.823 0.189 0.000 0.658 376 V HN 0.387 nan 8.190 nan 0.000 0.452 377 E N -0.397 119.850 120.200 0.079 0.000 2.051 377 E HA -0.262 4.090 4.350 0.004 0.000 0.192 377 E C 2.098 178.717 176.600 0.031 0.000 0.991 377 E CA 1.658 58.094 56.400 0.059 0.000 0.799 377 E CB -0.427 29.281 29.700 0.013 0.000 0.748 377 E HN 0.515 nan 8.360 nan 0.000 0.449 378 M N 0.881 120.456 119.600 -0.042 0.000 2.082 378 M HA -0.166 4.316 4.480 0.004 0.000 0.258 378 M C 2.026 178.258 176.300 -0.113 0.000 1.069 378 M CA 2.137 57.318 55.300 -0.198 0.000 1.102 378 M CB -0.584 31.718 32.600 -0.496 0.000 1.336 378 M HN 0.038 nan 8.290 nan 0.000 0.404 379 A N -0.171 122.720 122.820 0.118 0.000 1.873 379 A HA -0.169 4.153 4.320 0.004 0.000 0.215 379 A C 2.390 180.097 177.584 0.206 0.000 1.186 379 A CA 1.943 54.150 52.037 0.284 0.000 0.616 379 A CB -0.807 18.493 19.000 0.501 0.000 0.823 379 A HN 0.632 nan 8.150 nan 0.000 0.442 380 R N -0.415 120.265 120.500 0.300 0.000 2.073 380 R HA -0.094 4.249 4.340 0.004 0.000 0.234 380 R C 1.942 178.304 176.300 0.102 0.000 1.134 380 R CA 1.962 58.221 56.100 0.264 0.000 0.952 380 R CB -0.367 30.108 30.300 0.293 0.000 0.850 380 R HN 0.307 nan 8.270 nan 0.000 0.433 381 V N 0.052 120.005 119.914 0.064 0.000 2.302 381 V HA -0.067 4.056 4.120 0.004 0.000 0.243 381 V C 2.416 178.506 176.094 -0.006 0.000 1.036 381 V CA 1.947 64.259 62.300 0.020 0.000 1.020 381 V CB -0.842 30.983 31.823 0.002 0.000 0.657 381 V HN 0.658 nan 8.190 nan 0.000 0.453 382 G N 0.158 108.942 108.800 -0.027 0.000 2.432 382 G HA2 -0.154 3.808 3.960 0.004 0.000 0.219 382 G HA3 -0.154 3.808 3.960 0.004 0.000 0.219 382 G C 1.572 176.461 174.900 -0.018 0.000 1.135 382 G CA 0.932 46.008 45.100 -0.038 0.000 0.767 382 G HN 0.598 nan 8.290 nan 0.000 0.550 383 G N 0.442 109.233 108.800 -0.015 0.000 2.471 383 G HA2 0.183 4.145 3.960 0.004 0.000 0.219 383 G HA3 0.183 4.145 3.960 0.004 0.000 0.219 383 G C 1.520 176.392 174.900 -0.047 0.000 1.125 383 G CA 1.163 46.237 45.100 -0.043 0.000 0.775 383 G HN 0.655 nan 8.290 nan 0.000 0.548 384 A N -0.653 122.149 122.820 -0.030 0.000 2.387 384 A HA 0.618 4.940 4.320 0.004 0.000 0.234 384 A C 0.854 178.427 177.584 -0.017 0.000 1.253 384 A CA 0.540 52.562 52.037 -0.024 0.000 0.894 384 A CB 0.180 19.173 19.000 -0.012 0.000 0.963 384 A HN 0.322 nan 8.150 nan 0.000 0.508 385 S N -1.673 114.017 115.700 -0.018 0.000 2.549 385 S HA 0.467 4.940 4.470 0.004 0.000 0.280 385 S C 0.537 175.126 174.600 -0.017 0.000 1.109 385 S CA -0.072 58.118 58.200 -0.016 0.000 0.905 385 S CB 1.759 64.950 63.200 -0.014 0.000 1.081 385 S HN 0.102 nan 8.310 nan 0.000 0.477 386 S N 2.372 118.063 115.700 -0.015 0.000 2.558 386 S HA 0.285 4.758 4.470 0.004 0.000 0.217 386 S C 0.321 174.913 174.600 -0.014 0.000 0.975 386 S CA -0.075 58.116 58.200 -0.014 0.000 0.912 386 S CB -0.366 62.826 63.200 -0.013 0.000 0.776 386 S HN 0.577 nan 8.310 nan 0.000 0.526 387 L N 2.137 123.351 121.223 -0.014 0.000 2.326 387 L HA 0.296 4.639 4.340 0.004 0.000 0.278 387 L C 0.611 177.470 176.870 -0.019 0.000 1.092 387 L CA -0.421 54.410 54.840 -0.015 0.000 0.810 387 L CB 0.519 42.569 42.059 -0.014 0.000 1.153 387 L HN 0.113 nan 8.230 nan 0.000 0.439 388 E N 2.414 122.604 120.200 -0.017 0.000 2.558 388 E HA -0.101 4.251 4.350 0.004 0.000 0.255 388 E C -0.517 176.065 176.600 -0.031 0.000 0.968 388 E CA 0.057 56.445 56.400 -0.020 0.000 0.939 388 E CB 0.445 30.138 29.700 -0.012 0.000 0.921 388 E HN 0.410 nan 8.360 nan 0.000 0.477 389 N N 2.158 120.829 118.700 -0.048 0.000 2.430 389 N HA 0.306 5.049 4.740 0.004 0.000 0.298 389 N C -1.526 173.935 175.510 -0.081 0.000 1.130 389 N CA -0.383 52.627 53.050 -0.067 0.000 0.894 389 N CB 1.691 40.125 38.487 -0.089 0.000 1.209 389 N HN 0.228 nan 8.380 nan 0.000 0.503 390 T N 0.992 115.498 114.554 -0.080 0.000 2.824 390 T HA 0.561 4.914 4.350 0.004 0.000 0.280 390 T C -0.681 173.947 174.700 -0.119 0.000 0.995 390 T CA -0.534 61.514 62.100 -0.088 0.000 1.009 390 T CB 0.897 69.727 68.868 -0.063 0.000 0.955 390 T HN 0.248 nan 8.240 nan 0.000 0.452 391 V N 2.086 121.914 119.914 -0.144 0.000 2.656 391 V HA 0.539 4.661 4.120 0.004 0.000 0.307 391 V C -0.674 175.303 176.094 -0.195 0.000 1.051 391 V CA -0.983 61.216 62.300 -0.169 0.000 0.893 391 V CB 2.079 33.785 31.823 -0.195 0.000 0.999 391 V HN 0.791 nan 8.190 nan 0.000 0.426 392 D N 3.077 123.338 120.400 -0.232 0.000 2.441 392 D HA 0.407 5.050 4.640 0.004 0.000 0.231 392 D C 0.733 176.793 176.300 -0.400 0.000 1.073 392 D CA -0.323 53.451 54.000 -0.377 0.000 0.850 392 D CB 1.689 42.169 40.800 -0.533 0.000 1.062 392 D HN 0.478 nan 8.370 nan 0.000 0.524 393 L N 2.764 123.801 121.223 -0.311 0.000 2.456 393 L HA -0.040 4.302 4.340 0.004 0.000 0.224 393 L C 0.464 177.214 176.870 -0.200 0.000 1.148 393 L CA 0.308 55.002 54.840 -0.243 0.000 0.825 393 L CB -0.422 41.502 42.059 -0.225 0.000 0.937 393 L HN 0.580 nan 8.230 nan 0.000 0.450 394 H N 0.360 119.314 119.070 -0.192 0.000 2.756 394 H HA -0.128 4.431 4.556 0.004 0.000 0.315 394 H C -0.002 175.213 175.328 -0.189 0.000 1.210 394 H CA 1.089 57.029 56.048 -0.180 0.000 1.150 394 H CB -1.801 27.840 29.762 -0.203 0.000 1.463 394 H HN 0.477 nan 8.280 nan 0.000 0.427 395 I N -2.530 117.989 120.570 -0.085 0.000 3.002 395 I HA 0.547 4.720 4.170 0.004 0.000 0.310 395 I C 0.676 176.788 176.117 -0.007 0.000 1.087 395 I CA -1.065 60.211 61.300 -0.040 0.000 1.017 395 I CB 2.138 40.107 38.000 -0.051 0.000 1.226 395 I HN 0.104 nan 8.210 nan 0.000 0.443 396 S N 1.472 117.192 115.700 0.033 0.000 2.560 396 S HA 0.179 4.651 4.470 0.004 0.000 0.284 396 S C 0.244 174.858 174.600 0.024 0.000 1.327 396 S CA 0.030 58.246 58.200 0.027 0.000 1.055 396 S CB -0.200 63.025 63.200 0.042 0.000 0.868 396 S HN 0.939 nan 8.310 nan 0.000 0.506 397 N N 0.175 118.886 118.700 0.019 0.000 2.714 397 N HA -0.179 4.564 4.740 0.004 0.000 0.253 397 N C -0.750 174.783 175.510 0.039 0.000 1.024 397 N CA 0.759 53.825 53.050 0.027 0.000 0.726 397 N CB -1.262 37.243 38.487 0.029 0.000 0.908 397 N HN 0.707 nan 8.380 nan 0.000 0.542 398 S N -0.101 115.617 115.700 0.031 0.000 2.541 398 S HA 0.458 4.930 4.470 0.004 0.000 0.271 398 S C -1.170 173.452 174.600 0.037 0.000 1.133 398 S CA -0.901 57.316 58.200 0.028 0.000 0.876 398 S CB 1.025 64.189 63.200 -0.061 0.000 1.105 398 S HN 0.399 nan 8.310 nan 0.000 0.470 399 H N 1.477 120.502 119.070 -0.074 0.000 2.670 399 H HA 0.665 5.224 4.556 0.004 0.000 0.361 399 H C -2.927 172.342 175.328 -0.098 0.000 1.169 399 H CA -2.334 53.665 56.048 -0.082 0.000 1.198 399 H CB 0.150 29.878 29.762 -0.058 0.000 1.700 399 H HN 0.417 nan 8.280 nan 0.000 0.542 400 P HA 0.092 nan 4.420 nan 0.000 0.268 400 P C -0.417 176.739 177.300 -0.240 0.000 1.208 400 P CA -0.272 62.705 63.100 -0.205 0.000 0.777 400 P CB 1.354 32.980 31.700 -0.123 0.000 0.875 401 L N 1.061 122.158 121.223 -0.209 0.000 2.385 401 L HA 0.298 4.640 4.340 0.004 0.000 0.273 401 L C -0.327 176.497 176.870 -0.077 0.000 0.990 401 L CA -0.545 54.204 54.840 -0.151 0.000 0.821 401 L CB 1.900 43.858 42.059 -0.168 0.000 1.279 401 L HN 0.334 nan 8.230 nan 0.000 0.412 402 S N 5.653 121.338 115.700 -0.026 0.000 2.438 402 S HA 0.696 5.168 4.470 0.004 0.000 0.293 402 S C -0.538 174.069 174.600 0.011 0.000 1.141 402 S CA -0.445 57.745 58.200 -0.017 0.000 1.080 402 S CB 0.873 64.072 63.200 -0.002 0.000 0.978 402 S HN 0.390 nan 8.310 nan 0.000 0.479 403 L N 2.156 123.378 121.223 -0.002 0.000 2.424 403 L HA 0.565 4.908 4.340 0.004 0.000 0.258 403 L C 0.486 177.361 176.870 0.008 0.000 0.995 403 L CA -0.946 53.916 54.840 0.037 0.000 0.821 403 L CB 2.486 44.609 42.059 0.108 0.000 1.383 403 L HN 0.637 nan 8.230 nan 0.000 0.410 404 T N -2.852 111.713 114.554 0.018 0.000 2.847 404 T HA 0.121 4.473 4.350 0.004 0.000 0.279 404 T C 1.066 175.783 174.700 0.029 0.000 0.984 404 T CA -0.031 62.072 62.100 0.005 0.000 0.988 404 T CB 1.630 70.495 68.868 -0.006 0.000 1.040 404 T HN 0.555 nan 8.240 nan 0.000 0.528 405 S N 0.108 115.822 115.700 0.023 0.000 2.368 405 S HA -0.141 4.331 4.470 0.004 0.000 0.225 405 S C 1.503 176.135 174.600 0.054 0.000 1.030 405 S CA 1.581 59.816 58.200 0.058 0.000 0.999 405 S CB -0.938 62.276 63.200 0.023 0.000 0.844 405 S HN 0.756 nan 8.310 nan 0.000 0.459 406 D N 0.975 121.375 120.400 0.001 0.000 2.144 406 D HA -0.060 4.582 4.640 0.004 0.000 0.200 406 D C 2.275 178.526 176.300 -0.083 0.000 0.978 406 D CA 0.990 54.968 54.000 -0.037 0.000 0.833 406 D CB -0.360 40.412 40.800 -0.048 0.000 0.961 406 D HN 0.594 nan 8.370 nan 0.000 0.470 407 Q N -0.764 118.982 119.800 -0.090 0.000 2.046 407 Q HA -0.167 4.175 4.340 0.004 0.000 0.200 407 Q C 2.005 177.877 176.000 -0.213 0.000 0.975 407 Q CA 0.849 56.505 55.803 -0.245 0.000 0.836 407 Q CB -0.241 28.396 28.738 -0.167 0.000 0.896 407 Q HN 0.326 nan 8.270 nan 0.000 0.428 408 Y N 2.057 122.304 120.300 -0.089 0.000 2.128 408 Y HA -0.249 4.303 4.550 0.004 0.000 0.284 408 Y C 1.860 177.772 175.900 0.020 0.000 1.154 408 Y CA 1.599 59.723 58.100 0.041 0.000 1.149 408 Y CB -0.036 38.449 38.460 0.042 0.000 0.976 408 Y HN -0.077 nan 8.280 nan 0.000 0.505 409 K N -0.361 120.002 120.400 -0.062 0.000 2.057 409 K HA -0.155 4.168 4.320 0.004 0.000 0.207 409 K C 2.345 178.862 176.600 -0.138 0.000 1.049 409 K CA 1.266 57.466 56.287 -0.145 0.000 0.931 409 K CB -0.435 32.020 32.500 -0.075 0.000 0.714 409 K HN 0.365 nan 8.250 nan 0.000 0.440 410 A N 0.633 123.361 122.820 -0.153 0.000 1.930 410 A HA -0.156 4.167 4.320 0.004 0.000 0.217 410 A C 1.788 179.329 177.584 -0.071 0.000 1.175 410 A CA 1.220 53.167 52.037 -0.151 0.000 0.627 410 A CB -0.586 18.273 19.000 -0.234 0.000 0.815 410 A HN 0.232 nan 8.150 nan 0.000 0.443 411 Y N -0.072 120.195 120.300 -0.056 0.000 2.263 411 Y HA -0.028 4.525 4.550 0.004 0.000 0.292 411 Y C 2.154 177.997 175.900 -0.095 0.000 1.130 411 Y CA 0.600 58.670 58.100 -0.050 0.000 1.179 411 Y CB -0.728 37.727 38.460 -0.008 0.000 0.998 411 Y HN 0.186 nan 8.280 nan 0.000 0.532 412 L N -0.615 120.584 121.223 -0.040 0.000 2.046 412 L HA -0.245 4.097 4.340 0.004 0.000 0.208 412 L C 2.531 179.379 176.870 -0.037 0.000 1.077 412 L CA 1.159 55.934 54.840 -0.108 0.000 0.747 412 L CB -0.521 41.382 42.059 -0.261 0.000 0.896 412 L HN 0.175 nan 8.230 nan 0.000 0.432 413 Q N -0.238 119.538 119.800 -0.040 0.000 2.061 413 Q HA -0.278 4.065 4.340 0.004 0.000 0.204 413 Q C 1.827 177.833 176.000 0.010 0.000 0.984 413 Q CA 2.164 57.950 55.803 -0.028 0.000 0.846 413 Q CB -0.399 28.317 28.738 -0.038 0.000 0.902 413 Q HN 0.522 nan 8.270 nan 0.000 0.421 414 D N 0.019 120.445 120.400 0.044 0.000 2.183 414 D HA -0.138 4.504 4.640 0.004 0.000 0.203 414 D C 1.872 178.214 176.300 0.069 0.000 0.969 414 D CA 0.318 54.357 54.000 0.065 0.000 0.842 414 D CB -0.049 40.816 40.800 0.107 0.000 0.957 414 D HN 0.103 nan 8.370 nan 0.000 0.484 415 L N 0.029 121.294 121.223 0.070 0.000 2.127 415 L HA -0.089 4.253 4.340 0.004 0.000 0.211 415 L C 2.030 178.960 176.870 0.100 0.000 1.089 415 L CA 1.263 56.145 54.840 0.071 0.000 0.757 415 L CB -0.501 41.595 42.059 0.061 0.000 0.899 415 L HN 0.015 nan 8.230 nan 0.000 0.434 416 V N -0.091 119.885 119.914 0.103 0.000 2.469 416 V HA -0.229 3.894 4.120 0.004 0.000 0.251 416 V C 2.456 178.673 176.094 0.205 0.000 1.064 416 V CA 1.707 64.112 62.300 0.176 0.000 1.066 416 V CB -0.714 31.130 31.823 0.035 0.000 0.667 416 V HN 0.486 nan 8.190 nan 0.000 0.461 417 E N 0.438 120.707 120.200 0.115 0.000 2.418 417 E HA -0.067 4.285 4.350 0.004 0.000 0.197 417 E C 2.116 178.780 176.600 0.106 0.000 1.026 417 E CA 1.006 57.469 56.400 0.106 0.000 0.862 417 E CB -0.269 29.472 29.700 0.068 0.000 0.799 417 E HN 0.636 nan 8.360 nan 0.000 0.518 418 G N -0.079 108.780 108.800 0.098 0.000 3.042 418 G HA2 0.158 4.121 3.960 0.004 0.000 0.212 418 G HA3 0.158 4.121 3.960 0.004 0.000 0.212 418 G C 0.608 175.532 174.900 0.040 0.000 1.166 418 G CA -0.133 45.008 45.100 0.068 0.000 0.767 418 G HN 0.048 nan 8.290 nan 0.000 0.546 419 M N 0.092 119.724 119.600 0.054 0.000 2.658 419 M HA 0.362 4.844 4.480 0.004 0.000 0.295 419 M C -1.493 174.729 176.300 -0.131 0.000 1.248 419 M CA -0.970 54.263 55.300 -0.112 0.000 0.843 419 M CB 2.293 34.742 32.600 -0.252 0.000 1.749 419 M HN -0.234 nan 8.290 nan 0.000 0.464 420 D N 1.066 121.293 120.400 -0.289 0.000 2.255 420 D HA 0.472 5.115 4.640 0.004 0.000 0.249 420 D C -1.438 174.598 176.300 -0.439 0.000 1.078 420 D CA 0.512 54.428 54.000 -0.141 0.000 0.896 420 D CB 0.822 41.678 40.800 0.093 0.000 1.194 420 D HN 0.242 nan 8.370 nan 0.000 0.429 421 F N 1.045 121.037 119.950 0.071 0.000 2.659 421 F HA 0.149 4.678 4.527 0.004 0.000 0.342 421 F C 0.515 176.359 175.800 0.075 0.000 1.168 421 F CA -0.886 57.151 58.000 0.060 0.000 1.003 421 F CB 1.520 40.537 39.000 0.029 0.000 1.267 421 F HN 0.099 nan 8.300 nan 0.000 0.463 422 Q N 2.115 122.038 119.800 0.205 0.000 2.330 422 Q HA 0.427 4.769 4.340 0.004 0.000 0.279 422 Q C 0.434 176.518 176.000 0.140 0.000 1.024 422 Q CA -0.048 55.847 55.803 0.154 0.000 0.900 422 Q CB 1.035 29.847 28.738 0.124 0.000 1.221 422 Q HN 0.882 nan 8.270 nan 0.000 0.396 423 G N 3.660 112.525 108.800 0.108 0.000 2.537 423 G HA2 0.231 4.193 3.960 0.004 0.000 0.273 423 G HA3 0.231 4.193 3.960 0.004 0.000 0.273 423 G C -1.550 173.390 174.900 0.067 0.000 1.189 423 G CA -0.999 44.151 45.100 0.083 0.000 0.881 423 G HN 0.676 nan 8.290 nan 0.000 0.535 424 P HA -0.058 nan 4.420 nan 0.000 0.215 424 P C 1.105 178.429 177.300 0.039 0.000 1.153 424 P CA 1.573 64.699 63.100 0.043 0.000 0.853 424 P CB 0.197 31.917 31.700 0.034 0.000 0.788 425 G N 0.226 109.048 108.800 0.037 0.000 4.464 425 G HA2 0.229 4.191 3.960 0.004 0.000 0.297 425 G HA3 0.229 4.191 3.960 0.004 0.000 0.297 425 G C -0.552 174.369 174.900 0.036 0.000 1.342 425 G CA -0.158 44.961 45.100 0.033 0.000 1.335 425 G HN 0.232 nan 8.290 nan 0.000 0.609 426 E N 0.659 120.884 120.200 0.042 0.000 2.292 426 E HA 0.575 4.928 4.350 0.004 0.000 0.272 426 E C -0.410 176.216 176.600 0.042 0.000 0.881 426 E CA -0.554 55.873 56.400 0.045 0.000 0.754 426 E CB 1.811 31.545 29.700 0.057 0.000 1.201 426 E HN 0.334 nan 8.360 nan 0.000 0.425 427 S N 0.000 115.722 115.700 0.037 0.000 2.498 427 S HA 0.000 4.472 4.470 0.004 0.000 0.327 427 S CA 0.000 58.218 58.200 0.031 0.000 1.107 427 S CB 0.000 63.214 63.200 0.024 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517