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 3e05_1_E DATA FIRST_RESID 213 DATA SEQUENCE QYPVIGIDDD EFATAKKLIT KQEVRAVTLS KLRLQDDLVM WDIGAGSASV DATA SEQUENCE SIEASNLMPN GRIFALERNP QYLGFIRDNL KKFVARNVTL VEAFAPEGLD DATA SEQUENCE DLPDPDRVFI GGSGGMLEEI IDAVDRRLKS EGVIVLNAVT LDTLTKAVEF DATA SEQUENCE LEDHGYMVEV ACVNVAKTKG LTEYKMFESH NPVYIITAWK S 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 213 Q HA 0.000 nan 4.340 nan 0.000 0.214 213 Q C 0.000 175.729 176.000 -0.452 0.000 1.003 213 Q CA 0.000 55.597 55.803 -0.343 0.000 1.022 213 Q CB 0.000 28.444 28.738 -0.491 0.000 1.108 214 Y N 3.070 123.393 120.300 0.039 0.000 2.429 214 Y HA 0.721 5.271 4.550 0.000 0.000 0.342 214 Y C -2.036 173.885 175.900 0.035 0.000 1.004 214 Y CA -2.265 55.871 58.100 0.061 0.000 1.075 214 Y CB 0.790 39.339 38.460 0.149 0.000 1.214 214 Y HN 0.040 nan 8.280 nan 0.000 0.455 215 P HA 0.155 nan 4.420 nan 0.000 0.274 215 P C 0.668 178.014 177.300 0.076 0.000 1.256 215 P CA -0.337 62.820 63.100 0.095 0.000 0.795 215 P CB 1.382 33.123 31.700 0.068 0.000 1.038 216 V N 0.279 120.220 119.914 0.044 0.000 2.295 216 V HA -0.119 4.001 4.120 0.000 0.000 0.246 216 V C 1.455 177.551 176.094 0.004 0.000 1.049 216 V CA 1.833 64.148 62.300 0.025 0.000 1.024 216 V CB -0.934 30.898 31.823 0.015 0.000 0.648 216 V HN 0.594 nan 8.190 nan 0.000 0.447 217 I N -4.404 116.167 120.570 0.001 0.000 3.074 217 I HA 0.832 5.002 4.170 0.000 0.000 0.310 217 I C 0.542 176.660 176.117 0.002 0.000 1.153 217 I CA -0.253 61.039 61.300 -0.013 0.000 0.993 217 I CB 2.005 39.988 38.000 -0.029 0.000 1.237 217 I HN 0.259 nan 8.210 nan 0.000 0.443 218 G N 3.194 111.995 108.800 0.001 0.000 2.131 218 G HA2 -0.175 3.785 3.960 0.000 0.000 0.223 218 G HA3 -0.175 3.785 3.960 0.000 0.000 0.223 218 G C -0.064 174.861 174.900 0.042 0.000 0.990 218 G CA -0.052 45.059 45.100 0.018 0.000 0.671 218 G HN 0.691 nan 8.290 nan 0.000 0.521 219 I N 1.460 122.055 120.570 0.041 0.000 2.668 219 I HA 0.049 4.219 4.170 0.000 0.000 0.285 219 I C 0.934 177.112 176.117 0.102 0.000 1.168 219 I CA -0.145 61.174 61.300 0.031 0.000 1.424 219 I CB 0.425 38.316 38.000 -0.182 0.000 1.377 219 I HN 0.135 nan 8.210 nan 0.000 0.560 220 D N 5.882 126.333 120.400 0.084 0.000 2.488 220 D HA -0.099 4.541 4.640 0.000 0.000 0.238 220 D C 0.741 177.136 176.300 0.159 0.000 1.138 220 D CA 0.020 54.079 54.000 0.099 0.000 0.873 220 D CB 0.925 41.775 40.800 0.082 0.000 1.183 220 D HN 0.479 nan 8.370 nan 0.000 0.458 221 D N 2.572 123.061 120.400 0.149 0.000 2.133 221 D HA -0.176 4.464 4.640 0.000 0.000 0.195 221 D C 1.172 177.584 176.300 0.188 0.000 0.997 221 D CA 0.985 55.088 54.000 0.173 0.000 0.840 221 D CB 0.058 40.887 40.800 0.048 0.000 0.947 221 D HN 0.516 nan 8.370 nan 0.000 0.452 222 D N 0.715 121.178 120.400 0.104 0.000 2.221 222 D HA -0.131 4.509 4.640 0.000 0.000 0.204 222 D C 1.629 177.961 176.300 0.055 0.000 0.982 222 D CA 0.670 54.709 54.000 0.065 0.000 0.857 222 D CB -0.047 40.781 40.800 0.046 0.000 0.934 222 D HN 0.332 nan 8.370 nan 0.000 0.475 223 E N -0.420 119.805 120.200 0.043 0.000 2.481 223 E HA -0.006 4.344 4.350 0.000 0.000 0.195 223 E C 0.116 176.658 176.600 -0.097 0.000 1.047 223 E CA 0.019 56.394 56.400 -0.042 0.000 0.867 223 E CB 0.062 29.724 29.700 -0.065 0.000 0.858 223 E HN 0.288 nan 8.360 nan 0.000 0.513 224 F N 0.946 120.935 119.950 0.064 0.000 2.404 224 F HA 0.350 4.877 4.527 0.000 0.000 0.345 224 F C 0.753 176.503 175.800 -0.084 0.000 1.110 224 F CA -0.948 57.076 58.000 0.041 0.000 1.130 224 F CB 0.926 39.888 39.000 -0.063 0.000 1.129 224 F HN -0.230 nan 8.300 nan 0.000 0.500 225 A N 2.963 125.821 122.820 0.063 0.000 2.491 225 A HA 0.506 4.826 4.320 0.000 0.000 0.261 225 A C 0.256 177.478 177.584 -0.604 0.000 1.101 225 A CA 0.372 52.290 52.037 -0.198 0.000 0.772 225 A CB 0.048 19.031 19.000 -0.028 0.000 1.043 225 A HN 0.772 nan 8.150 nan 0.000 0.501 226 T N 0.331 114.323 114.554 -0.936 0.000 2.718 226 T HA 0.639 4.989 4.350 0.000 0.000 0.306 226 T C -0.686 173.610 174.700 -0.675 0.000 1.485 226 T CA 0.295 61.851 62.100 -0.908 0.000 0.997 226 T CB 1.251 69.919 68.868 -0.334 0.000 1.504 226 T HN 1.657 nan 8.240 nan 0.000 0.497 227 A N 1.572 124.243 122.820 -0.247 0.000 2.313 227 A HA 0.793 5.113 4.320 0.000 0.000 0.323 227 A C -0.277 177.303 177.584 -0.008 0.000 1.133 227 A CA -0.747 51.306 52.037 0.027 0.000 0.847 227 A CB 0.998 20.181 19.000 0.304 0.000 1.308 227 A HN 0.883 nan 8.150 nan 0.000 0.475 228 K N 0.739 121.159 120.400 0.034 0.000 2.451 228 K HA 0.073 4.393 4.320 0.000 0.000 0.280 228 K C -0.229 176.384 176.600 0.023 0.000 1.020 228 K CA 0.306 56.606 56.287 0.021 0.000 1.008 228 K CB 0.120 32.643 32.500 0.037 0.000 0.917 228 K HN 0.578 nan 8.250 nan 0.000 0.478 229 K N 1.747 122.145 120.400 -0.005 0.000 3.500 229 K HA -0.211 4.109 4.320 0.000 0.000 0.313 229 K C 0.697 177.282 176.600 -0.024 0.000 1.338 229 K CA 1.084 57.366 56.287 -0.008 0.000 0.963 229 K CB -1.448 31.064 32.500 0.021 0.000 1.267 229 K HN 0.673 nan 8.250 nan 0.000 0.448 230 L N 0.760 121.949 121.223 -0.057 0.000 2.145 230 L HA 0.293 4.633 4.340 0.000 0.000 0.201 230 L C 1.169 177.960 176.870 -0.132 0.000 1.075 230 L CA 0.835 55.606 54.840 -0.114 0.000 0.773 230 L CB 0.091 42.019 42.059 -0.218 0.000 0.936 230 L HN 0.307 nan 8.230 nan 0.000 0.451 231 I N 0.408 120.890 120.570 -0.147 0.000 2.692 231 I HA -0.039 4.131 4.170 0.000 0.000 0.284 231 I C -0.134 175.889 176.117 -0.157 0.000 1.159 231 I CA 0.056 61.244 61.300 -0.186 0.000 1.423 231 I CB 0.771 38.647 38.000 -0.206 0.000 1.380 231 I HN 0.138 nan 8.210 nan 0.000 0.580 232 T N 8.001 122.451 114.554 -0.173 0.000 2.743 232 T HA 0.139 4.489 4.350 0.000 0.000 0.290 232 T C 0.041 174.622 174.700 -0.197 0.000 0.908 232 T CA -0.447 61.565 62.100 -0.146 0.000 1.092 232 T CB -0.142 68.645 68.868 -0.136 0.000 0.882 232 T HN 0.467 nan 8.240 nan 0.000 0.531 233 K N 2.435 122.730 120.400 -0.175 0.000 2.276 233 K HA 0.054 4.374 4.320 0.000 0.000 0.259 233 K C 1.678 178.202 176.600 -0.128 0.000 1.001 233 K CA -0.491 55.691 56.287 -0.174 0.000 0.927 233 K CB 0.614 32.959 32.500 -0.258 0.000 0.969 233 K HN 0.594 nan 8.250 nan 0.000 0.490 234 Q N 1.528 121.281 119.800 -0.078 0.000 2.045 234 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 234 Q C 1.097 177.074 176.000 -0.039 0.000 0.991 234 Q CA 2.175 57.950 55.803 -0.047 0.000 0.851 234 Q CB 0.142 28.882 28.738 0.004 0.000 0.911 234 Q HN 0.552 nan 8.270 nan 0.000 0.418 235 E N -0.306 119.891 120.200 -0.005 0.000 2.047 235 E HA -0.125 4.225 4.350 0.000 0.000 0.191 235 E C 2.062 178.650 176.600 -0.021 0.000 0.987 235 E CA 1.304 57.706 56.400 0.005 0.000 0.799 235 E CB -0.226 29.504 29.700 0.050 0.000 0.752 235 E HN 0.146 nan 8.360 nan 0.000 0.449 236 V N 0.977 120.874 119.914 -0.029 0.000 2.407 236 V HA -0.253 3.867 4.120 0.000 0.000 0.248 236 V C 2.425 178.468 176.094 -0.086 0.000 1.055 236 V CA 1.868 64.141 62.300 -0.045 0.000 1.049 236 V CB -0.413 31.386 31.823 -0.041 0.000 0.662 236 V HN 0.205 nan 8.190 nan 0.000 0.455 237 R N 0.097 120.525 120.500 -0.120 0.000 2.083 237 R HA -0.208 4.132 4.340 0.000 0.000 0.237 237 R C 2.335 178.541 176.300 -0.156 0.000 1.137 237 R CA 1.828 57.820 56.100 -0.180 0.000 0.951 237 R CB -0.482 29.699 30.300 -0.198 0.000 0.851 237 R HN 0.493 nan 8.270 nan 0.000 0.434 238 A N 0.195 122.953 122.820 -0.103 0.000 1.883 238 A HA -0.142 4.178 4.320 0.000 0.000 0.217 238 A C 2.275 179.813 177.584 -0.076 0.000 1.186 238 A CA 1.879 53.868 52.037 -0.080 0.000 0.624 238 A CB -0.611 18.360 19.000 -0.049 0.000 0.822 238 A HN 0.251 nan 8.150 nan 0.000 0.444 239 V N -0.433 119.442 119.914 -0.065 0.000 2.358 239 V HA -0.201 3.919 4.120 0.000 0.000 0.246 239 V C 2.692 178.746 176.094 -0.066 0.000 1.047 239 V CA 2.340 64.608 62.300 -0.052 0.000 1.035 239 V CB -1.382 30.421 31.823 -0.033 0.000 0.658 239 V HN 0.599 nan 8.190 nan 0.000 0.452 240 T N 0.782 115.277 114.554 -0.098 0.000 2.684 240 T HA -0.173 4.177 4.350 0.000 0.000 0.267 240 T C 1.915 176.520 174.700 -0.158 0.000 1.036 240 T CA 1.700 63.717 62.100 -0.138 0.000 1.148 240 T CB -0.358 68.340 68.868 -0.283 0.000 0.863 240 T HN 0.301 nan 8.240 nan 0.000 0.436 241 L N 1.463 122.581 121.223 -0.174 0.000 2.042 241 L HA -0.151 4.189 4.340 0.000 0.000 0.210 241 L C 2.958 179.774 176.870 -0.091 0.000 1.076 241 L CA 1.561 56.318 54.840 -0.139 0.000 0.749 241 L CB -0.787 41.195 42.059 -0.128 0.000 0.893 241 L HN 0.403 nan 8.230 nan 0.000 0.432 242 S N -0.406 115.247 115.700 -0.078 0.000 2.368 242 S HA -0.178 4.292 4.470 0.000 0.000 0.225 242 S C 2.026 176.587 174.600 -0.066 0.000 1.030 242 S CA 0.837 58.998 58.200 -0.064 0.000 0.999 242 S CB -0.206 62.961 63.200 -0.054 0.000 0.844 242 S HN 0.270 nan 8.310 nan 0.000 0.459 243 K N 1.256 121.622 120.400 -0.057 0.000 2.217 243 K HA 0.227 4.547 4.320 0.000 0.000 0.202 243 K C 1.970 178.541 176.600 -0.047 0.000 1.051 243 K CA 0.516 56.773 56.287 -0.049 0.000 0.952 243 K CB -0.727 31.769 32.500 -0.006 0.000 0.736 243 K HN 0.444 nan 8.250 nan 0.000 0.453 244 L N 0.298 121.497 121.223 -0.040 0.000 2.549 244 L HA -0.040 4.300 4.340 0.000 0.000 0.229 244 L C 0.226 177.071 176.870 -0.042 0.000 1.158 244 L CA 0.213 55.038 54.840 -0.025 0.000 0.842 244 L CB -0.323 41.719 42.059 -0.029 0.000 0.952 244 L HN 0.138 nan 8.230 nan 0.000 0.452 245 R N 0.208 120.669 120.500 -0.066 0.000 3.333 245 R HA -0.164 4.176 4.340 0.000 0.000 0.256 245 R C -0.641 175.628 176.300 -0.052 0.000 1.010 245 R CA 0.295 56.349 56.100 -0.076 0.000 0.680 245 R CB -1.805 28.431 30.300 -0.107 0.000 1.102 245 R HN 0.240 nan 8.270 nan 0.000 0.440 246 L N 1.468 122.665 121.223 -0.043 0.000 2.367 246 L HA 0.176 4.516 4.340 0.000 0.000 0.275 246 L C 1.079 177.934 176.870 -0.026 0.000 1.129 246 L CA 0.259 55.081 54.840 -0.029 0.000 0.839 246 L CB 0.764 42.806 42.059 -0.029 0.000 1.133 246 L HN 0.351 nan 8.230 nan 0.000 0.453 247 Q N 1.195 120.985 119.800 -0.017 0.000 2.484 247 Q HA 0.422 4.762 4.340 0.000 0.000 0.285 247 Q C -1.400 174.598 176.000 -0.005 0.000 1.097 247 Q CA -1.057 54.738 55.803 -0.013 0.000 0.802 247 Q CB 2.198 30.928 28.738 -0.014 0.000 1.444 247 Q HN 0.356 nan 8.270 nan 0.000 0.429 248 D N 0.225 120.623 120.400 -0.002 0.000 2.368 248 D HA 0.067 4.707 4.640 0.000 0.000 0.240 248 D C -0.193 176.112 176.300 0.009 0.000 1.169 248 D CA 0.811 54.813 54.000 0.003 0.000 0.906 248 D CB 0.424 41.226 40.800 0.003 0.000 1.187 248 D HN 0.639 nan 8.370 nan 0.000 0.435 249 D N -0.228 120.180 120.400 0.015 0.000 3.070 249 D HA -0.185 4.455 4.640 0.000 0.000 0.210 249 D C -0.126 176.192 176.300 0.031 0.000 1.103 249 D CA 0.454 54.467 54.000 0.023 0.000 0.980 249 D CB -1.347 39.465 40.800 0.020 0.000 1.100 249 D HN 0.309 nan 8.370 nan 0.000 0.423 250 L N 0.384 121.625 121.223 0.029 0.000 2.399 250 L HA 0.504 4.844 4.340 0.000 0.000 0.265 250 L C 0.810 177.720 176.870 0.066 0.000 1.089 250 L CA -0.939 53.922 54.840 0.035 0.000 0.802 250 L CB 1.535 43.606 42.059 0.019 0.000 1.180 250 L HN -0.281 nan 8.230 nan 0.000 0.454 251 V N 2.628 122.588 119.914 0.077 0.000 2.383 251 V HA 0.362 4.482 4.120 0.000 0.000 0.275 251 V C 0.007 176.162 176.094 0.103 0.000 1.036 251 V CA -0.252 62.141 62.300 0.155 0.000 0.889 251 V CB 1.316 33.250 31.823 0.184 0.000 0.985 251 V HN 0.689 nan 8.190 nan 0.000 0.459 252 M N 5.413 125.134 119.600 0.203 0.000 2.383 252 M HA 0.547 5.027 4.480 0.000 0.000 0.325 252 M C -1.864 174.709 176.300 0.456 0.000 1.092 252 M CA -0.420 54.994 55.300 0.191 0.000 0.961 252 M CB 1.820 34.505 32.600 0.143 0.000 1.672 252 M HN 0.597 nan 8.290 nan 0.000 0.438 253 W N 2.658 124.071 121.300 0.188 0.000 2.496 253 W HA 0.409 5.069 4.660 0.000 0.000 0.327 253 W C -0.598 176.025 176.519 0.172 0.000 1.086 253 W CA -0.641 56.819 57.345 0.192 0.000 1.222 253 W CB 0.816 30.350 29.460 0.123 0.000 1.304 253 W HN 0.525 nan 8.180 nan 0.000 0.547 254 D N 2.914 123.550 120.400 0.393 0.000 2.446 254 D HA 0.344 4.984 4.640 0.000 0.000 0.251 254 D C -0.801 175.633 176.300 0.222 0.000 1.137 254 D CA -0.276 53.915 54.000 0.319 0.000 0.890 254 D CB 0.257 41.228 40.800 0.285 0.000 1.071 254 D HN 0.215 nan 8.370 nan 0.000 0.528 255 I N 2.540 123.206 120.570 0.160 0.000 2.371 255 I HA 0.369 4.540 4.170 0.000 0.000 0.290 255 I C 1.302 177.452 176.117 0.056 0.000 1.028 255 I CA -0.286 61.069 61.300 0.092 0.000 1.345 255 I CB 1.411 39.454 38.000 0.072 0.000 1.407 255 I HN 0.675 nan 8.210 nan 0.000 0.501 256 G N 4.695 113.560 108.800 0.109 0.000 2.368 256 G HA2 -0.218 3.742 3.960 0.000 0.000 0.290 256 G HA3 -0.218 3.742 3.960 0.000 0.000 0.290 256 G C 0.890 175.869 174.900 0.132 0.000 1.098 256 G CA 0.118 45.302 45.100 0.140 0.000 1.073 256 G HN 0.937 nan 8.290 nan 0.000 0.511 257 A N -0.396 122.508 122.820 0.141 0.000 1.978 257 A HA 0.376 4.696 4.320 0.000 0.000 0.220 257 A C 3.189 180.826 177.584 0.088 0.000 1.170 257 A CA 2.432 54.548 52.037 0.133 0.000 0.636 257 A CB -0.555 18.518 19.000 0.122 0.000 0.810 257 A HN 2.796 nan 8.150 nan 0.000 0.448 258 G N -1.541 107.307 108.800 0.080 0.000 2.675 258 G HA2 -0.360 3.600 3.960 0.000 0.000 0.312 258 G HA3 -0.360 3.600 3.960 0.000 0.000 0.312 258 G C 1.120 176.012 174.900 -0.013 0.000 1.186 258 G CA 0.870 45.922 45.100 -0.079 0.000 0.965 258 G HN 0.982 nan 8.290 nan 0.000 0.548 259 S N 1.523 117.200 115.700 -0.037 0.000 2.540 259 S HA 0.502 4.972 4.470 0.000 0.000 0.218 259 S C 1.514 176.142 174.600 0.045 0.000 0.977 259 S CA 1.426 59.655 58.200 0.049 0.000 0.918 259 S CB 0.427 63.589 63.200 -0.063 0.000 0.806 259 S HN 2.402 nan 8.310 nan 0.000 0.496 260 A N 1.533 124.354 122.820 0.002 0.000 2.847 260 A HA -0.247 4.073 4.320 0.000 0.000 0.263 260 A C 1.807 179.332 177.584 -0.099 0.000 1.391 260 A CA 1.052 53.093 52.037 0.008 0.000 0.866 260 A CB -2.691 16.359 19.000 0.083 0.000 1.057 260 A HN 0.869 nan 8.150 nan 0.000 0.673 261 S N -1.373 114.113 115.700 -0.357 0.000 2.383 261 S HA -0.126 4.344 4.470 0.000 0.000 0.229 261 S C 1.697 176.058 174.600 -0.399 0.000 1.030 261 S CA 1.644 59.398 58.200 -0.743 0.000 1.002 261 S CB -0.623 61.751 63.200 -1.378 0.000 0.829 261 S HN 1.110 nan 8.310 nan 0.000 0.467 262 V N 1.691 121.432 119.914 -0.289 0.000 2.307 262 V HA -0.105 4.015 4.120 0.000 0.000 0.245 262 V C 2.934 178.938 176.094 -0.150 0.000 1.045 262 V CA 1.993 64.132 62.300 -0.269 0.000 1.024 262 V CB -1.190 30.394 31.823 -0.398 0.000 0.651 262 V HN 0.546 nan 8.190 nan 0.000 0.449 263 S N -0.224 115.440 115.700 -0.060 0.000 2.370 263 S HA -0.139 4.331 4.470 0.000 0.000 0.226 263 S C 1.862 176.453 174.600 -0.016 0.000 1.033 263 S CA 1.696 59.895 58.200 -0.003 0.000 1.011 263 S CB -0.328 62.898 63.200 0.043 0.000 0.852 263 S HN 0.486 nan 8.310 nan 0.000 0.457 264 I N 1.193 121.750 120.570 -0.021 0.000 2.202 264 I HA -0.150 4.020 4.170 0.000 0.000 0.242 264 I C 2.480 178.575 176.117 -0.037 0.000 1.091 264 I CA 1.209 62.507 61.300 -0.004 0.000 1.368 264 I CB -0.269 37.753 38.000 0.037 0.000 1.058 264 I HN 0.294 nan 8.210 nan 0.000 0.410 265 E N 0.765 120.923 120.200 -0.070 0.000 2.152 265 E HA -0.161 4.189 4.350 0.000 0.000 0.192 265 E C 2.330 178.895 176.600 -0.059 0.000 0.983 265 E CA 1.061 57.419 56.400 -0.069 0.000 0.818 265 E CB -0.139 29.507 29.700 -0.091 0.000 0.758 265 E HN 0.492 nan 8.360 nan 0.000 0.467 266 A N 1.635 124.415 122.820 -0.067 0.000 1.940 266 A HA -0.229 4.091 4.320 0.000 0.000 0.219 266 A C 2.349 179.919 177.584 -0.024 0.000 1.176 266 A CA 1.988 53.996 52.037 -0.048 0.000 0.631 266 A CB -0.656 18.318 19.000 -0.044 0.000 0.814 266 A HN 0.336 nan 8.150 nan 0.000 0.446 267 S N 0.625 116.314 115.700 -0.017 0.000 2.382 267 S HA -0.201 4.269 4.470 0.000 0.000 0.228 267 S C 1.678 176.277 174.600 -0.001 0.000 1.027 267 S CA 1.458 59.653 58.200 -0.007 0.000 0.991 267 S CB -0.687 62.513 63.200 -0.001 0.000 0.823 267 S HN 0.572 nan 8.310 nan 0.000 0.469 268 N N 2.038 120.737 118.700 -0.002 0.000 2.166 268 N HA 0.075 4.815 4.740 0.000 0.000 0.186 268 N C 1.696 177.205 175.510 -0.001 0.000 1.019 268 N CA 1.252 54.305 53.050 0.005 0.000 0.856 268 N CB -0.627 37.864 38.487 0.006 0.000 0.993 268 N HN 0.454 nan 8.380 nan 0.000 0.426 269 L N -0.351 120.865 121.223 -0.012 0.000 2.240 269 L HA 0.126 4.466 4.340 0.000 0.000 0.211 269 L C 0.553 177.418 176.870 -0.009 0.000 1.106 269 L CA 0.670 55.501 54.840 -0.014 0.000 0.793 269 L CB -0.052 41.992 42.059 -0.025 0.000 0.927 269 L HN 0.043 nan 8.230 nan 0.000 0.446 270 M N 0.582 120.178 119.600 -0.006 0.000 2.236 270 M HA 0.224 4.704 4.480 0.000 0.000 0.228 270 M C -1.847 174.453 176.300 0.001 0.000 0.906 270 M CA -1.389 53.910 55.300 -0.001 0.000 0.761 270 M CB 1.429 34.030 32.600 0.001 0.000 1.439 270 M HN -0.233 nan 8.290 nan 0.000 0.394 271 P HA -0.103 nan 4.420 nan 0.000 0.218 271 P C 0.423 177.726 177.300 0.005 0.000 1.149 271 P CA 1.472 64.576 63.100 0.005 0.000 0.817 271 P CB 0.141 31.846 31.700 0.008 0.000 0.785 272 N N -0.370 118.334 118.700 0.007 0.000 2.322 272 N HA 0.079 4.819 4.740 0.000 0.000 0.194 272 N C 1.166 176.684 175.510 0.013 0.000 1.126 272 N CA 0.261 53.317 53.050 0.010 0.000 0.845 272 N CB 0.321 38.815 38.487 0.012 0.000 0.976 272 N HN 0.150 nan 8.380 nan 0.000 0.475 273 G N 0.260 109.066 108.800 0.010 0.000 2.522 273 G HA2 0.542 4.502 3.960 0.000 0.000 0.304 273 G HA3 0.542 4.502 3.960 0.000 0.000 0.304 273 G C -0.359 174.544 174.900 0.004 0.000 1.210 273 G CA -0.508 44.603 45.100 0.018 0.000 0.960 273 G HN 0.085 nan 8.290 nan 0.000 0.497 274 R N -0.431 120.080 120.500 0.019 0.000 2.476 274 R HA 0.446 4.786 4.340 0.000 0.000 0.305 274 R C -1.272 174.985 176.300 -0.072 0.000 0.965 274 R CA -0.557 55.509 56.100 -0.055 0.000 0.867 274 R CB 2.004 32.316 30.300 0.019 0.000 1.176 274 R HN 0.326 nan 8.270 nan 0.000 0.447 275 I N 3.118 123.551 120.570 -0.229 0.000 2.404 275 I HA 0.379 4.549 4.170 0.000 0.000 0.293 275 I C -0.820 175.100 176.117 -0.330 0.000 0.992 275 I CA -0.422 60.816 61.300 -0.104 0.000 1.149 275 I CB 1.258 39.245 38.000 -0.021 0.000 1.315 275 I HN 0.403 nan 8.210 nan 0.000 0.446 276 F N 4.976 125.033 119.950 0.178 0.000 2.427 276 F HA 0.682 5.209 4.527 0.000 0.000 0.348 276 F C 0.315 176.170 175.800 0.092 0.000 1.125 276 F CA -0.729 57.336 58.000 0.108 0.000 0.989 276 F CB 1.594 40.631 39.000 0.061 0.000 1.165 276 F HN 0.420 nan 8.300 nan 0.000 0.442 277 A N 5.002 127.925 122.820 0.171 0.000 2.253 277 A HA 0.736 5.056 4.320 0.000 0.000 0.316 277 A C -0.992 176.650 177.584 0.097 0.000 1.327 277 A CA -0.508 51.610 52.037 0.134 0.000 0.917 277 A CB 0.191 19.251 19.000 0.100 0.000 1.162 277 A HN 0.680 nan 8.150 nan 0.000 0.535 278 L N 2.127 123.400 121.223 0.083 0.000 2.289 278 L HA 0.723 5.063 4.340 0.000 0.000 0.285 278 L C 0.130 177.033 176.870 0.056 0.000 1.049 278 L CA 0.211 55.072 54.840 0.036 0.000 0.804 278 L CB 1.446 43.504 42.059 -0.000 0.000 1.195 278 L HN 0.826 nan 8.230 nan 0.000 0.428 279 E N 1.641 121.841 120.200 0.001 0.000 2.375 279 E HA 0.485 4.835 4.350 0.000 0.000 0.280 279 E C -0.546 175.914 176.600 -0.234 0.000 0.972 279 E CA -0.503 55.888 56.400 -0.015 0.000 0.782 279 E CB 1.436 31.178 29.700 0.070 0.000 1.229 279 E HN 0.292 nan 8.360 nan 0.000 0.439 280 R N 1.781 121.960 120.500 -0.535 0.000 2.517 280 R HA 0.331 4.671 4.340 0.000 0.000 0.265 280 R C -0.327 175.629 176.300 -0.573 0.000 0.921 280 R CA -0.102 55.514 56.100 -0.806 0.000 1.054 280 R CB 0.318 29.636 30.300 -1.637 0.000 1.340 280 R HN 0.429 nan 8.270 nan 0.000 0.551 281 N N 1.645 120.123 118.700 -0.370 0.000 2.438 281 N HA 0.018 4.758 4.740 0.000 0.000 0.267 281 N C -1.943 173.393 175.510 -0.290 0.000 1.222 281 N CA -1.323 51.540 53.050 -0.312 0.000 0.930 281 N CB 1.586 39.767 38.487 -0.510 0.000 1.083 281 N HN -0.005 nan 8.380 nan 0.000 0.476 282 P HA -0.144 nan 4.420 nan 0.000 0.217 282 P C 1.225 178.382 177.300 -0.237 0.000 1.150 282 P CA 1.102 64.080 63.100 -0.204 0.000 0.832 282 P CB 0.280 31.881 31.700 -0.165 0.000 0.787 283 Q N -1.310 118.292 119.800 -0.330 0.000 2.084 283 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 283 Q C 1.660 177.278 176.000 -0.638 0.000 0.978 283 Q CA 1.529 57.060 55.803 -0.454 0.000 0.844 283 Q CB -0.391 28.090 28.738 -0.427 0.000 0.898 283 Q HN 0.188 nan 8.270 nan 0.000 0.426 284 Y N 0.344 120.356 120.300 -0.480 0.000 2.314 284 Y HA -0.076 4.474 4.550 0.000 0.000 0.293 284 Y C 2.037 177.849 175.900 -0.147 0.000 1.129 284 Y CA 0.418 58.331 58.100 -0.311 0.000 1.201 284 Y CB -0.492 37.958 38.460 -0.017 0.000 0.999 284 Y HN 0.134 nan 8.280 nan 0.000 0.541 285 L N -0.846 120.369 121.223 -0.014 0.000 2.131 285 L HA -0.125 4.215 4.340 0.000 0.000 0.210 285 L C 2.608 179.476 176.870 -0.003 0.000 1.092 285 L CA 1.233 56.069 54.840 -0.007 0.000 0.759 285 L CB -0.918 41.106 42.059 -0.060 0.000 0.903 285 L HN 0.252 nan 8.230 nan 0.000 0.435 286 G N -0.309 108.443 108.800 -0.079 0.000 2.402 286 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 286 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 286 G C 1.311 176.291 174.900 0.132 0.000 1.162 286 G CA 0.351 45.433 45.100 -0.030 0.000 0.777 286 G HN 0.140 nan 8.290 nan 0.000 0.539 287 F N 1.156 121.170 119.950 0.107 0.000 2.069 287 F HA 0.022 4.549 4.527 0.000 0.000 0.298 287 F C 2.698 178.564 175.800 0.110 0.000 1.113 287 F CA 0.166 58.233 58.000 0.111 0.000 1.214 287 F CB -0.996 38.075 39.000 0.118 0.000 0.978 287 F HN 0.077 nan 8.300 nan 0.000 0.474 288 I N -0.471 120.278 120.570 0.298 0.000 2.226 288 I HA -0.290 3.880 4.170 0.000 0.000 0.245 288 I C 2.608 178.818 176.117 0.155 0.000 1.100 288 I CA 1.231 62.654 61.300 0.204 0.000 1.374 288 I CB -0.455 37.635 38.000 0.149 0.000 1.057 288 I HN 0.058 nan 8.210 nan 0.000 0.413 289 R N 0.613 121.186 120.500 0.122 0.000 2.081 289 R HA -0.168 4.172 4.340 0.000 0.000 0.235 289 R C 1.951 178.302 176.300 0.085 0.000 1.131 289 R CA 1.674 57.824 56.100 0.084 0.000 0.960 289 R CB -0.296 30.037 30.300 0.054 0.000 0.856 289 R HN 0.350 nan 8.270 nan 0.000 0.436 290 D N 0.228 120.695 120.400 0.111 0.000 2.092 290 D HA -0.141 4.499 4.640 0.000 0.000 0.193 290 D C 1.557 177.896 176.300 0.066 0.000 0.994 290 D CA 1.173 55.224 54.000 0.085 0.000 0.828 290 D CB -0.408 40.465 40.800 0.122 0.000 0.963 290 D HN 0.145 nan 8.370 nan 0.000 0.450 291 N N 0.379 119.170 118.700 0.152 0.000 2.142 291 N HA -0.057 4.683 4.740 0.000 0.000 0.186 291 N C 2.090 177.750 175.510 0.250 0.000 1.023 291 N CA 0.338 53.535 53.050 0.245 0.000 0.852 291 N CB -0.374 38.359 38.487 0.411 0.000 0.998 291 N HN 0.246 nan 8.380 nan 0.000 0.424 292 L N 0.842 122.171 121.223 0.175 0.000 2.131 292 L HA -0.130 4.210 4.340 0.000 0.000 0.210 292 L C 2.425 179.343 176.870 0.079 0.000 1.092 292 L CA 1.101 56.021 54.840 0.133 0.000 0.759 292 L CB -0.299 41.815 42.059 0.092 0.000 0.903 292 L HN 0.193 nan 8.230 nan 0.000 0.435 293 K N 0.871 121.294 120.400 0.038 0.000 2.031 293 K HA -0.204 4.116 4.320 0.000 0.000 0.205 293 K C 2.259 178.822 176.600 -0.063 0.000 1.049 293 K CA 1.215 57.500 56.287 -0.003 0.000 0.939 293 K CB 0.041 32.537 32.500 -0.006 0.000 0.717 293 K HN 0.033 nan 8.250 nan 0.000 0.438 294 K N -0.415 119.887 120.400 -0.164 0.000 2.063 294 K HA -0.142 4.178 4.320 0.000 0.000 0.208 294 K C 1.275 177.579 176.600 -0.493 0.000 1.048 294 K CA 1.623 57.664 56.287 -0.410 0.000 0.928 294 K CB -0.067 32.003 32.500 -0.716 0.000 0.713 294 K HN 0.127 nan 8.250 nan 0.000 0.442 295 F N 0.340 120.233 119.950 -0.095 0.000 2.727 295 F HA 0.150 4.677 4.527 0.000 0.000 0.302 295 F C 0.149 175.945 175.800 -0.005 0.000 1.097 295 F CA -0.163 57.777 58.000 -0.101 0.000 1.330 295 F CB 0.604 39.487 39.000 -0.195 0.000 1.084 295 F HN -0.264 nan 8.300 nan 0.000 0.578 296 V N 0.481 120.462 119.914 0.111 0.000 6.078 296 V HA -0.281 3.839 4.120 0.000 0.000 0.301 296 V C 0.450 176.595 176.094 0.086 0.000 0.571 296 V CA 0.285 62.633 62.300 0.080 0.000 0.625 296 V CB -2.608 29.254 31.823 0.066 0.000 0.271 296 V HN 0.376 nan 8.190 nan 0.000 0.788 297 A N 2.210 125.085 122.820 0.092 0.000 3.016 297 A HA 0.570 4.890 4.320 0.000 0.000 0.303 297 A C 1.362 178.964 177.584 0.030 0.000 1.507 297 A CA -0.467 51.609 52.037 0.066 0.000 1.196 297 A CB 0.044 19.093 19.000 0.081 0.000 1.169 297 A HN 0.479 nan 8.150 nan 0.000 0.544 298 R N 1.406 121.917 120.500 0.018 0.000 2.153 298 R HA -0.082 4.258 4.340 0.000 0.000 0.218 298 R C 0.712 176.997 176.300 -0.026 0.000 1.072 298 R CA 1.214 57.315 56.100 0.002 0.000 0.990 298 R CB -0.295 30.009 30.300 0.006 0.000 0.889 298 R HN 0.831 nan 8.270 nan 0.000 0.452 299 N N 0.557 119.237 118.700 -0.033 0.000 2.434 299 N HA -0.017 4.723 4.740 0.000 0.000 0.196 299 N C -0.159 175.272 175.510 -0.131 0.000 1.183 299 N CA 0.062 53.069 53.050 -0.072 0.000 0.849 299 N CB 0.158 38.616 38.487 -0.048 0.000 0.992 299 N HN -0.140 nan 8.380 nan 0.000 0.460 300 V N 1.044 120.898 119.914 -0.100 0.000 2.370 300 V HA 0.272 4.392 4.120 0.000 0.000 0.279 300 V C -0.020 175.997 176.094 -0.128 0.000 1.029 300 V CA -0.554 61.674 62.300 -0.120 0.000 0.870 300 V CB 1.291 33.095 31.823 -0.032 0.000 0.984 300 V HN 0.089 nan 8.190 nan 0.000 0.451 301 T N 6.490 120.909 114.554 -0.225 0.000 2.743 301 T HA 0.421 4.771 4.350 0.000 0.000 0.292 301 T C -0.312 174.391 174.700 0.005 0.000 0.972 301 T CA -0.263 61.769 62.100 -0.114 0.000 0.967 301 T CB 0.996 69.774 68.868 -0.149 0.000 0.926 301 T HN 0.424 nan 8.240 nan 0.000 0.459 302 L N 5.872 127.112 121.223 0.027 0.000 2.360 302 L HA 0.446 4.786 4.340 0.000 0.000 0.276 302 L C -0.708 176.191 176.870 0.049 0.000 1.121 302 L CA 0.140 55.007 54.840 0.044 0.000 0.845 302 L CB 0.408 42.489 42.059 0.036 0.000 1.143 302 L HN 0.407 nan 8.230 nan 0.000 0.452 303 V N 5.502 125.443 119.914 0.044 0.000 2.376 303 V HA 0.285 4.405 4.120 0.000 0.000 0.287 303 V C -0.016 176.058 176.094 -0.033 0.000 1.015 303 V CA -0.711 61.597 62.300 0.013 0.000 0.834 303 V CB 1.312 33.141 31.823 0.009 0.000 1.001 303 V HN 0.796 nan 8.190 nan 0.000 0.428 304 E N 4.045 124.213 120.200 -0.054 0.000 1.932 304 E HA 0.585 4.935 4.350 0.000 0.000 0.275 304 E C -0.187 176.335 176.600 -0.129 0.000 1.159 304 E CA 0.025 56.365 56.400 -0.100 0.000 0.905 304 E CB 0.394 30.040 29.700 -0.089 0.000 1.059 304 E HN 0.902 nan 8.360 nan 0.000 0.400 305 A N 4.564 127.281 122.820 -0.171 0.000 2.599 305 A HA 0.421 4.741 4.320 0.000 0.000 0.294 305 A C -1.648 175.854 177.584 -0.137 0.000 1.055 305 A CA -0.717 51.236 52.037 -0.140 0.000 0.683 305 A CB 0.830 19.777 19.000 -0.088 0.000 1.278 305 A HN 0.577 nan 8.150 nan 0.000 0.412 306 F N 2.091 122.017 119.950 -0.040 0.000 2.308 306 F HA 0.518 5.045 4.527 0.000 0.000 0.370 306 F C 1.131 176.904 175.800 -0.046 0.000 1.100 306 F CA -0.487 57.492 58.000 -0.034 0.000 1.108 306 F CB 1.467 40.451 39.000 -0.027 0.000 1.293 306 F HN 0.902 nan 8.300 nan 0.000 0.478 307 A N 6.024 128.948 122.820 0.175 0.000 2.561 307 A HA 0.102 4.423 4.320 0.000 0.000 0.234 307 A C -1.602 176.001 177.584 0.031 0.000 1.055 307 A CA -0.872 51.196 52.037 0.050 0.000 0.756 307 A CB -0.179 18.838 19.000 0.028 0.000 0.986 307 A HN 0.571 nan 8.150 nan 0.000 0.505 308 P HA 0.004 nan 4.420 nan 0.000 0.249 308 P C 0.295 177.573 177.300 -0.037 0.000 1.229 308 P CA 0.116 63.205 63.100 -0.018 0.000 0.788 308 P CB 0.037 31.729 31.700 -0.012 0.000 1.072 309 E N 1.388 121.580 120.200 -0.013 0.000 2.417 309 E HA 0.187 4.537 4.350 0.000 0.000 0.261 309 E C 0.734 177.300 176.600 -0.058 0.000 1.000 309 E CA 0.915 57.301 56.400 -0.023 0.000 0.919 309 E CB -0.418 29.289 29.700 0.011 0.000 0.955 309 E HN 0.266 nan 8.360 nan 0.000 0.455 310 G N 3.962 112.706 108.800 -0.094 0.000 2.176 310 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 310 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 310 G C 0.696 175.446 174.900 -0.250 0.000 0.986 310 G CA 0.280 45.296 45.100 -0.140 0.000 0.643 310 G HN 0.539 nan 8.290 nan 0.000 0.522 311 L N 0.172 121.229 121.223 -0.276 0.000 2.416 311 L HA 0.172 4.512 4.340 0.000 0.000 0.216 311 L C 2.225 178.909 176.870 -0.309 0.000 1.098 311 L CA 0.700 55.254 54.840 -0.477 0.000 0.840 311 L CB -0.264 41.534 42.059 -0.435 0.000 0.981 311 L HN 0.047 nan 8.230 nan 0.000 0.462 312 D N 0.750 121.056 120.400 -0.157 0.000 2.149 312 D HA -0.184 4.456 4.640 0.000 0.000 0.198 312 D C 1.283 177.533 176.300 -0.082 0.000 0.990 312 D CA 1.334 55.289 54.000 -0.075 0.000 0.839 312 D CB -0.003 40.768 40.800 -0.049 0.000 0.948 312 D HN 0.305 nan 8.370 nan 0.000 0.460 313 D N 0.092 120.417 120.400 -0.126 0.000 2.347 313 D HA 0.041 4.681 4.640 0.000 0.000 0.215 313 D C 0.837 177.038 176.300 -0.166 0.000 0.976 313 D CA 0.102 54.034 54.000 -0.113 0.000 0.884 313 D CB 0.323 41.063 40.800 -0.100 0.000 0.915 313 D HN 0.237 nan 8.370 nan 0.000 0.526 314 L N 1.478 122.544 121.223 -0.263 0.000 2.418 314 L HA 0.279 4.619 4.340 0.000 0.000 0.265 314 L C -1.958 174.837 176.870 -0.125 0.000 1.143 314 L CA -1.839 52.757 54.840 -0.407 0.000 0.809 314 L CB 0.095 41.722 42.059 -0.720 0.000 1.124 314 L HN -0.272 nan 8.230 nan 0.000 0.456 315 P HA 0.045 nan 4.420 nan 0.000 0.272 315 P C -1.152 176.257 177.300 0.182 0.000 1.223 315 P CA -0.420 62.703 63.100 0.039 0.000 0.784 315 P CB 0.329 32.066 31.700 0.061 0.000 0.923 316 D N 2.978 123.435 120.400 0.094 0.000 2.487 316 D HA 0.051 4.691 4.640 0.000 0.000 0.243 316 D C -1.970 174.243 176.300 -0.145 0.000 1.154 316 D CA -0.430 53.565 54.000 -0.008 0.000 0.876 316 D CB -0.492 40.299 40.800 -0.014 0.000 1.161 316 D HN 0.267 nan 8.370 nan 0.000 0.478 317 P HA 0.215 nan 4.420 nan 0.000 0.288 317 P C -0.138 176.969 177.300 -0.321 0.000 1.267 317 P CA -0.442 62.298 63.100 -0.600 0.000 0.815 317 P CB 1.600 32.424 31.700 -1.459 0.000 0.989 318 D N 1.690 121.986 120.400 -0.174 0.000 2.271 318 D HA 0.026 4.666 4.640 0.000 0.000 0.206 318 D C 0.325 176.574 176.300 -0.085 0.000 0.967 318 D CA 0.984 54.928 54.000 -0.093 0.000 0.867 318 D CB 0.521 41.300 40.800 -0.036 0.000 0.960 318 D HN 0.258 nan 8.370 nan 0.000 0.509 319 R N 0.534 120.973 120.500 -0.102 0.000 2.621 319 R HA 0.521 4.861 4.340 0.000 0.000 0.284 319 R C -0.952 175.321 176.300 -0.046 0.000 0.998 319 R CA -0.746 55.329 56.100 -0.043 0.000 0.895 319 R CB 2.426 32.733 30.300 0.011 0.000 1.195 319 R HN -0.227 nan 8.270 nan 0.000 0.450 320 V N 3.782 123.699 119.914 0.005 0.000 2.525 320 V HA 0.420 4.540 4.120 0.000 0.000 0.299 320 V C -0.929 175.273 176.094 0.180 0.000 1.034 320 V CA -0.905 61.448 62.300 0.088 0.000 0.863 320 V CB 1.943 33.782 31.823 0.027 0.000 0.999 320 V HN 0.611 nan 8.190 nan 0.000 0.423 321 F N 6.342 126.344 119.950 0.086 0.000 2.404 321 F HA 0.648 5.175 4.527 -0.000 0.000 0.354 321 F C -0.101 175.749 175.800 0.083 0.000 1.122 321 F CA -0.978 57.061 58.000 0.064 0.000 1.080 321 F CB 0.947 39.975 39.000 0.047 0.000 1.131 321 F HN 0.383 nan 8.300 nan 0.000 0.471 322 I N 6.769 126.965 120.570 -0.624 0.000 2.287 322 I HA 0.255 4.425 4.170 0.000 0.000 0.290 322 I C 1.077 176.596 176.117 -0.997 0.000 1.069 322 I CA -0.072 60.880 61.300 -0.580 0.000 1.237 322 I CB 1.055 38.905 38.000 -0.250 0.000 1.418 322 I HN 0.883 nan 8.210 nan 0.000 0.481 323 G N 4.295 112.574 108.800 -0.868 0.000 2.719 323 G HA2 0.339 4.299 3.960 0.000 0.000 0.211 323 G HA3 0.339 4.299 3.960 0.000 0.000 0.211 323 G C 0.593 175.395 174.900 -0.163 0.000 1.140 323 G CA 0.189 44.972 45.100 -0.529 0.000 0.790 323 G HN 0.673 nan 8.290 nan 0.000 0.529 324 G N -0.849 107.885 108.800 -0.111 0.000 2.753 324 G HA2 0.426 4.386 3.960 0.000 0.000 0.295 324 G HA3 0.426 4.386 3.960 0.000 0.000 0.295 324 G C -0.105 174.780 174.900 -0.024 0.000 1.437 324 G CA 0.052 45.139 45.100 -0.023 0.000 1.094 324 G HN -0.052 nan 8.290 nan 0.000 0.540 325 S N 0.326 116.005 115.700 -0.036 0.000 2.497 325 S HA 0.285 4.755 4.470 0.000 0.000 0.218 325 S C 1.950 176.492 174.600 -0.097 0.000 1.023 325 S CA 0.843 59.015 58.200 -0.047 0.000 0.913 325 S CB 0.207 63.389 63.200 -0.030 0.000 0.800 325 S HN 2.113 nan 8.310 nan 0.000 0.505 326 G N 1.290 110.013 108.800 -0.129 0.000 2.283 326 G HA2 -0.151 3.809 3.960 0.000 0.000 0.280 326 G HA3 -0.151 3.809 3.960 0.000 0.000 0.280 326 G C 0.991 175.773 174.900 -0.195 0.000 1.029 326 G CA 0.412 45.361 45.100 -0.252 0.000 0.840 326 G HN 1.311 nan 8.290 nan 0.000 0.505 327 G N -1.927 106.810 108.800 -0.104 0.000 2.184 327 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 327 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 327 G C 0.807 175.672 174.900 -0.057 0.000 0.975 327 G CA 1.137 46.197 45.100 -0.066 0.000 0.642 327 G HN 0.949 nan 8.290 nan 0.000 0.536 328 M N 0.214 119.769 119.600 -0.075 0.000 2.637 328 M HA 0.417 4.897 4.480 0.000 0.000 0.286 328 M C 1.866 178.139 176.300 -0.045 0.000 1.246 328 M CA -0.539 54.722 55.300 -0.066 0.000 0.978 328 M CB -0.333 32.219 32.600 -0.080 0.000 1.417 328 M HN 0.247 nan 8.290 nan 0.000 0.487 329 L N 1.441 122.661 121.223 -0.005 0.000 1.989 329 L HA -0.169 4.171 4.340 0.000 0.000 0.211 329 L C 2.217 179.081 176.870 -0.011 0.000 1.071 329 L CA 2.222 57.086 54.840 0.041 0.000 0.749 329 L CB -0.518 41.623 42.059 0.137 0.000 0.890 329 L HN 0.457 nan 8.230 nan 0.000 0.431 330 E N -0.826 119.274 120.200 -0.167 0.000 2.085 330 E HA -0.288 4.063 4.350 0.000 0.000 0.194 330 E C 1.942 178.355 176.600 -0.311 0.000 0.994 330 E CA 1.682 57.709 56.400 -0.622 0.000 0.801 330 E CB 0.008 29.096 29.700 -1.021 0.000 0.743 330 E HN 0.611 nan 8.360 nan 0.000 0.453 331 E N 0.325 120.415 120.200 -0.183 0.000 2.106 331 E HA -0.123 4.227 4.350 0.000 0.000 0.192 331 E C 2.013 178.572 176.600 -0.069 0.000 0.984 331 E CA 0.950 57.285 56.400 -0.108 0.000 0.806 331 E CB -0.078 29.576 29.700 -0.077 0.000 0.750 331 E HN 0.352 nan 8.360 nan 0.000 0.458 332 I N 0.504 121.042 120.570 -0.054 0.000 2.179 332 I HA -0.263 3.908 4.170 0.000 0.000 0.242 332 I C 2.139 178.243 176.117 -0.022 0.000 1.088 332 I CA 1.076 62.367 61.300 -0.015 0.000 1.357 332 I CB -0.230 37.768 38.000 -0.003 0.000 1.051 332 I HN 0.092 nan 8.210 nan 0.000 0.409 333 I N 0.232 120.768 120.570 -0.057 0.000 2.208 333 I HA -0.329 3.841 4.170 0.000 0.000 0.245 333 I C 2.317 178.307 176.117 -0.212 0.000 1.097 333 I CA 1.393 62.633 61.300 -0.100 0.000 1.363 333 I CB -0.500 37.482 38.000 -0.030 0.000 1.051 333 I HN 0.313 nan 8.210 nan 0.000 0.413 334 D N 0.960 121.245 120.400 -0.192 0.000 2.092 334 D HA -0.183 4.457 4.640 0.000 0.000 0.193 334 D C 2.231 178.489 176.300 -0.070 0.000 0.994 334 D CA 1.742 55.646 54.000 -0.159 0.000 0.828 334 D CB 0.101 40.886 40.800 -0.024 0.000 0.963 334 D HN 0.328 nan 8.370 nan 0.000 0.450 335 A N 0.605 123.415 122.820 -0.017 0.000 1.865 335 A HA -0.175 4.145 4.320 0.000 0.000 0.217 335 A C 2.642 180.285 177.584 0.098 0.000 1.191 335 A CA 1.872 53.937 52.037 0.048 0.000 0.623 335 A CB -1.001 18.035 19.000 0.060 0.000 0.826 335 A HN 0.199 nan 8.150 nan 0.000 0.444 336 V N 0.668 120.644 119.914 0.103 0.000 2.332 336 V HA -0.305 3.815 4.120 0.000 0.000 0.248 336 V C 2.376 178.480 176.094 0.016 0.000 1.055 336 V CA 2.642 64.999 62.300 0.096 0.000 1.038 336 V CB -0.936 30.921 31.823 0.057 0.000 0.651 336 V HN 0.773 nan 8.190 nan 0.000 0.450 337 D N 0.005 120.398 120.400 -0.011 0.000 2.123 337 D HA -0.202 4.438 4.640 0.000 0.000 0.196 337 D C 2.323 178.651 176.300 0.048 0.000 0.992 337 D CA 1.450 55.481 54.000 0.052 0.000 0.833 337 D CB -0.164 40.594 40.800 -0.070 0.000 0.954 337 D HN 0.335 nan 8.370 nan 0.000 0.455 338 R N -0.827 119.693 120.500 0.033 0.000 2.193 338 R HA 0.041 4.381 4.340 0.000 0.000 0.229 338 R C 1.881 178.203 176.300 0.037 0.000 1.110 338 R CA 0.773 56.898 56.100 0.041 0.000 0.988 338 R CB 0.102 30.430 30.300 0.047 0.000 0.871 338 R HN 0.148 nan 8.270 nan 0.000 0.458 339 R N -0.137 120.382 120.500 0.032 0.000 2.279 339 R HA 0.132 4.472 4.340 0.000 0.000 0.195 339 R C 0.369 176.618 176.300 -0.086 0.000 0.905 339 R CA -0.208 55.897 56.100 0.008 0.000 1.044 339 R CB -0.274 30.084 30.300 0.096 0.000 1.056 339 R HN 0.055 nan 8.270 nan 0.000 0.535 340 L N 2.967 124.135 121.223 -0.092 0.000 2.513 340 L HA 0.038 4.378 4.340 0.000 0.000 0.272 340 L C 0.117 176.956 176.870 -0.052 0.000 1.187 340 L CA 0.473 55.244 54.840 -0.115 0.000 0.895 340 L CB 0.386 42.430 42.059 -0.024 0.000 1.147 340 L HN -0.086 nan 8.230 nan 0.000 0.483 341 K N 2.901 123.257 120.400 -0.073 0.000 2.230 341 K HA 0.107 4.427 4.320 0.000 0.000 0.253 341 K C 0.364 176.966 176.600 0.003 0.000 1.008 341 K CA -0.312 55.956 56.287 -0.032 0.000 0.910 341 K CB 0.464 32.941 32.500 -0.039 0.000 0.994 341 K HN 0.712 nan 8.250 nan 0.000 0.495 342 S N 1.338 117.044 115.700 0.010 0.000 2.558 342 S HA -0.078 4.392 4.470 0.000 0.000 0.291 342 S C -0.084 174.539 174.600 0.037 0.000 1.306 342 S CA 0.504 58.719 58.200 0.025 0.000 1.056 342 S CB -0.171 63.040 63.200 0.018 0.000 0.836 342 S HN 0.661 nan 8.310 nan 0.000 0.504 343 E N 0.353 120.592 120.200 0.064 0.000 2.883 343 E HA -0.186 4.164 4.350 0.000 0.000 0.271 343 E C 0.475 177.123 176.600 0.081 0.000 1.049 343 E CA 0.473 56.922 56.400 0.081 0.000 0.817 343 E CB -2.044 27.685 29.700 0.049 0.000 1.407 343 E HN 0.767 nan 8.360 nan 0.000 0.434 344 G N 0.084 108.939 108.800 0.092 0.000 2.539 344 G HA2 0.455 4.415 3.960 0.000 0.000 0.258 344 G HA3 0.455 4.415 3.960 0.000 0.000 0.258 344 G C -0.177 174.805 174.900 0.136 0.000 1.202 344 G CA -0.273 44.871 45.100 0.073 0.000 0.851 344 G HN 0.065 nan 8.290 nan 0.000 0.556 345 V N 1.684 121.646 119.914 0.081 0.000 2.577 345 V HA 0.359 4.479 4.120 0.000 0.000 0.303 345 V C -0.236 175.886 176.094 0.047 0.000 1.042 345 V CA -0.503 61.860 62.300 0.105 0.000 0.872 345 V CB 1.624 33.482 31.823 0.059 0.000 0.998 345 V HN 0.624 nan 8.190 nan 0.000 0.423 346 I N 4.665 125.245 120.570 0.017 0.000 2.359 346 I HA 0.582 4.752 4.170 0.000 0.000 0.294 346 I C -0.562 175.584 176.117 0.049 0.000 0.987 346 I CA -0.754 60.530 61.300 -0.026 0.000 1.225 346 I CB 1.874 39.763 38.000 -0.185 0.000 1.366 346 I HN 0.272 nan 8.210 nan 0.000 0.466 347 V N 7.206 127.190 119.914 0.116 0.000 2.604 347 V HA 0.522 4.642 4.120 0.000 0.000 0.305 347 V C -0.438 175.757 176.094 0.169 0.000 1.043 347 V CA -0.623 61.795 62.300 0.197 0.000 0.888 347 V CB 2.270 34.259 31.823 0.277 0.000 0.995 347 V HN 0.514 nan 8.190 nan 0.000 0.429 348 L N 4.238 125.525 121.223 0.107 0.000 2.388 348 L HA 0.639 4.979 4.340 0.000 0.000 0.264 348 L C -0.560 176.376 176.870 0.110 0.000 0.998 348 L CA -0.345 54.477 54.840 -0.031 0.000 0.817 348 L CB 2.355 44.381 42.059 -0.054 0.000 1.338 348 L HN 0.675 nan 8.230 nan 0.000 0.414 349 N N 2.975 121.722 118.700 0.077 0.000 2.417 349 N HA 0.672 5.412 4.740 0.000 0.000 0.274 349 N C -1.232 174.332 175.510 0.091 0.000 0.987 349 N CA -0.559 52.587 53.050 0.161 0.000 0.912 349 N CB 1.937 40.582 38.487 0.263 0.000 1.177 349 N HN 0.603 nan 8.380 nan 0.000 0.490 350 A N 1.440 124.337 122.820 0.128 0.000 2.342 350 A HA 0.503 4.824 4.320 0.000 0.000 0.323 350 A C 0.787 178.483 177.584 0.188 0.000 1.125 350 A CA -0.622 51.483 52.037 0.113 0.000 0.785 350 A CB 0.883 19.922 19.000 0.067 0.000 1.221 350 A HN 0.543 nan 8.150 nan 0.000 0.463 351 V N -0.406 119.587 119.914 0.130 0.000 3.612 351 V HA 0.232 4.352 4.120 0.000 0.000 0.268 351 V C 0.726 176.892 176.094 0.120 0.000 1.365 351 V CA 1.106 63.497 62.300 0.151 0.000 1.044 351 V CB -0.607 31.271 31.823 0.092 0.000 0.820 351 V HN 0.977 nan 8.190 nan 0.000 0.444 352 T N -2.114 112.475 114.554 0.058 0.000 2.943 352 T HA 0.569 4.919 4.350 0.000 0.000 0.284 352 T C 0.682 175.356 174.700 -0.044 0.000 1.015 352 T CA -0.215 61.896 62.100 0.017 0.000 1.042 352 T CB 2.312 71.183 68.868 0.006 0.000 1.055 352 T HN 0.043 nan 8.240 nan 0.000 0.500 353 L N 1.035 122.221 121.223 -0.061 0.000 2.093 353 L HA 0.082 4.422 4.340 0.000 0.000 0.208 353 L C 2.172 178.973 176.870 -0.115 0.000 1.085 353 L CA 1.939 56.707 54.840 -0.120 0.000 0.755 353 L CB -0.996 41.013 42.059 -0.084 0.000 0.904 353 L HN 0.986 nan 8.230 nan 0.000 0.435 354 D N -1.914 118.441 120.400 -0.074 0.000 2.097 354 D HA -0.189 4.451 4.640 0.000 0.000 0.195 354 D C 1.917 178.168 176.300 -0.081 0.000 0.989 354 D CA 1.731 55.689 54.000 -0.070 0.000 0.827 354 D CB 0.118 40.895 40.800 -0.039 0.000 0.966 354 D HN 0.310 nan 8.370 nan 0.000 0.456 355 T N 0.358 114.876 114.554 -0.060 0.000 2.708 355 T HA -0.153 4.197 4.350 0.000 0.000 0.266 355 T C 1.812 176.459 174.700 -0.089 0.000 1.037 355 T CA 1.116 63.186 62.100 -0.051 0.000 1.146 355 T CB -0.449 68.406 68.868 -0.021 0.000 0.865 355 T HN 0.129 nan 8.240 nan 0.000 0.435 356 L N 1.280 122.427 121.223 -0.127 0.000 1.989 356 L HA -0.133 4.207 4.340 0.000 0.000 0.211 356 L C 2.422 179.183 176.870 -0.180 0.000 1.071 356 L CA 2.013 56.743 54.840 -0.183 0.000 0.749 356 L CB -1.405 40.434 42.059 -0.367 0.000 0.890 356 L HN 0.172 nan 8.230 nan 0.000 0.431 357 T N -0.099 114.343 114.554 -0.187 0.000 2.622 357 T HA -0.155 4.195 4.350 0.000 0.000 0.266 357 T C 1.917 176.456 174.700 -0.268 0.000 1.047 357 T CA 1.629 63.612 62.100 -0.194 0.000 1.159 357 T CB -0.178 68.591 68.868 -0.166 0.000 0.863 357 T HN 0.223 nan 8.240 nan 0.000 0.422 358 K N 1.326 121.536 120.400 -0.317 0.000 2.057 358 K HA 0.136 4.456 4.320 0.000 0.000 0.206 358 K C 2.617 178.832 176.600 -0.641 0.000 1.050 358 K CA 1.217 57.124 56.287 -0.634 0.000 0.935 358 K CB -0.894 31.346 32.500 -0.434 0.000 0.715 358 K HN 0.352 nan 8.250 nan 0.000 0.439 359 A N 1.241 123.921 122.820 -0.232 0.000 1.865 359 A HA -0.159 4.161 4.320 0.000 0.000 0.217 359 A C 2.539 180.076 177.584 -0.078 0.000 1.191 359 A CA 2.048 54.044 52.037 -0.068 0.000 0.623 359 A CB -0.875 18.108 19.000 -0.029 0.000 0.826 359 A HN 0.060 nan 8.150 nan 0.000 0.444 360 V N 0.136 119.981 119.914 -0.114 0.000 2.287 360 V HA -0.302 3.818 4.120 0.000 0.000 0.248 360 V C 2.558 178.602 176.094 -0.082 0.000 1.053 360 V CA 2.426 64.680 62.300 -0.078 0.000 1.027 360 V CB -0.828 30.946 31.823 -0.081 0.000 0.646 360 V HN 0.789 nan 8.190 nan 0.000 0.447 361 E N -0.073 120.013 120.200 -0.189 0.000 2.038 361 E HA -0.248 4.102 4.350 0.000 0.000 0.195 361 E C 2.161 178.747 176.600 -0.024 0.000 1.000 361 E CA 1.935 58.223 56.400 -0.187 0.000 0.803 361 E CB -0.186 29.294 29.700 -0.366 0.000 0.750 361 E HN 0.530 nan 8.360 nan 0.000 0.448 362 F N 0.778 120.765 119.950 0.060 0.000 2.171 362 F HA -0.111 4.416 4.527 0.000 0.000 0.300 362 F C 2.300 178.255 175.800 0.258 0.000 1.090 362 F CA 0.788 58.872 58.000 0.140 0.000 1.293 362 F CB -0.758 38.314 39.000 0.121 0.000 1.013 362 F HN 0.075 nan 8.300 nan 0.000 0.486 363 L N -0.431 120.983 121.223 0.318 0.000 2.093 363 L HA -0.153 4.187 4.340 0.000 0.000 0.208 363 L C 2.284 179.345 176.870 0.319 0.000 1.085 363 L CA 1.284 56.300 54.840 0.293 0.000 0.755 363 L CB -0.652 41.451 42.059 0.074 0.000 0.904 363 L HN 0.122 nan 8.230 nan 0.000 0.435 364 E N -0.064 120.235 120.200 0.164 0.000 2.150 364 E HA -0.197 4.153 4.350 0.000 0.000 0.193 364 E C 1.641 178.286 176.600 0.075 0.000 0.985 364 E CA 0.935 57.389 56.400 0.090 0.000 0.814 364 E CB -0.016 29.697 29.700 0.022 0.000 0.752 364 E HN 0.429 nan 8.360 nan 0.000 0.466 365 D N 0.340 120.796 120.400 0.093 0.000 2.149 365 D HA -0.142 4.498 4.640 0.000 0.000 0.198 365 D C 1.204 177.437 176.300 -0.112 0.000 0.990 365 D CA 1.277 55.270 54.000 -0.012 0.000 0.839 365 D CB -0.229 40.564 40.800 -0.012 0.000 0.948 365 D HN 0.334 nan 8.370 nan 0.000 0.460 366 H N -1.227 117.908 119.070 0.109 0.000 2.533 366 H HA 0.342 4.898 4.556 0.000 0.000 0.271 366 H C 1.284 176.539 175.328 -0.122 0.000 1.000 366 H CA 0.522 56.599 56.048 0.050 0.000 1.149 366 H CB 0.296 30.173 29.762 0.191 0.000 1.375 366 H HN 0.159 nan 8.280 nan 0.000 0.582 367 G N -0.181 108.613 108.800 -0.010 0.000 2.147 367 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 367 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 367 G C -0.426 174.356 174.900 -0.198 0.000 1.005 367 G CA -0.287 44.743 45.100 -0.116 0.000 0.713 367 G HN 0.363 nan 8.290 nan 0.000 0.515 368 Y N -0.162 120.109 120.300 -0.049 0.000 2.304 368 Y HA 0.584 5.134 4.550 -0.000 0.000 0.327 368 Y C 1.426 177.172 175.900 -0.258 0.000 1.209 368 Y CA -0.678 57.339 58.100 -0.138 0.000 1.299 368 Y CB 0.640 39.052 38.460 -0.080 0.000 1.249 368 Y HN 0.107 nan 8.280 nan 0.000 0.519 369 M N 3.238 122.636 119.600 -0.337 0.000 2.200 369 M HA 0.230 4.710 4.480 0.000 0.000 0.355 369 M C -1.032 174.903 176.300 -0.608 0.000 1.283 369 M CA -0.145 54.781 55.300 -0.623 0.000 1.124 369 M CB 0.453 32.319 32.600 -1.224 0.000 1.625 369 M HN 0.303 nan 8.290 nan 0.000 0.463 370 V N 3.169 122.891 119.914 -0.320 0.000 2.483 370 V HA 0.344 4.464 4.120 0.000 0.000 0.297 370 V C -0.219 175.884 176.094 0.014 0.000 1.027 370 V CA -0.837 61.401 62.300 -0.103 0.000 0.855 370 V CB 1.950 33.755 31.823 -0.031 0.000 0.995 370 V HN 0.830 nan 8.190 nan 0.000 0.424 371 E N 4.112 124.421 120.200 0.181 0.000 2.171 371 E HA 0.649 4.999 4.350 0.000 0.000 0.271 371 E C -1.702 174.996 176.600 0.163 0.000 0.916 371 E CA -0.546 55.979 56.400 0.209 0.000 0.774 371 E CB 2.175 32.071 29.700 0.326 0.000 1.128 371 E HN 0.464 nan 8.360 nan 0.000 0.403 372 V N 3.119 123.111 119.914 0.131 0.000 2.384 372 V HA 0.570 4.690 4.120 0.000 0.000 0.287 372 V C -0.175 176.006 176.094 0.144 0.000 1.020 372 V CA -0.683 61.704 62.300 0.146 0.000 0.850 372 V CB 1.066 32.974 31.823 0.143 0.000 0.987 372 V HN 0.759 nan 8.190 nan 0.000 0.436 373 A N 3.959 126.856 122.820 0.128 0.000 2.271 373 A HA 0.564 4.885 4.320 0.000 0.000 0.317 373 A C -0.244 177.352 177.584 0.020 0.000 1.245 373 A CA -0.360 51.720 52.037 0.072 0.000 0.857 373 A CB 0.862 19.891 19.000 0.047 0.000 1.175 373 A HN 0.930 nan 8.150 nan 0.000 0.512 374 C N 4.109 123.376 119.300 -0.054 0.000 2.285 374 C HA 0.645 5.105 4.460 0.000 0.000 0.335 374 C C -0.169 174.703 174.990 -0.196 0.000 1.267 374 C CA -0.132 58.711 59.018 -0.292 0.000 1.762 374 C CB -0.911 26.579 27.740 -0.417 0.000 2.365 374 C HN 0.644 nan 8.230 nan 0.000 0.527 375 V N 8.309 128.107 119.914 -0.193 0.000 2.384 375 V HA 0.464 4.584 4.120 0.000 0.000 0.287 375 V C -0.169 175.868 176.094 -0.094 0.000 1.020 375 V CA -0.410 61.829 62.300 -0.102 0.000 0.850 375 V CB 1.401 33.191 31.823 -0.055 0.000 0.987 375 V HN 0.844 nan 8.190 nan 0.000 0.436 376 N N 3.177 121.837 118.700 -0.067 0.000 2.372 376 N HA 0.601 5.341 4.740 0.000 0.000 0.285 376 N C -1.265 174.230 175.510 -0.025 0.000 1.008 376 N CA -0.211 52.811 53.050 -0.047 0.000 0.880 376 N CB 2.519 40.969 38.487 -0.062 0.000 1.239 376 N HN 0.397 nan 8.380 nan 0.000 0.484 377 V N 1.360 121.274 119.914 0.000 0.000 2.487 377 V HA 0.693 4.813 4.120 0.000 0.000 0.298 377 V C -0.300 175.725 176.094 -0.115 0.000 1.028 377 V CA -0.853 61.433 62.300 -0.022 0.000 0.860 377 V CB 1.443 33.309 31.823 0.071 0.000 0.991 377 V HN 0.737 nan 8.190 nan 0.000 0.427 378 A N 5.435 128.215 122.820 -0.067 0.000 2.330 378 A HA 0.854 5.174 4.320 0.000 0.000 0.313 378 A C -0.472 177.210 177.584 0.163 0.000 1.124 378 A CA -0.746 51.287 52.037 -0.007 0.000 0.774 378 A CB 1.123 20.137 19.000 0.023 0.000 1.198 378 A HN 0.748 nan 8.150 nan 0.000 0.465 379 K N 1.295 121.729 120.400 0.057 0.000 2.318 379 K HA 0.596 4.916 4.320 0.000 0.000 0.249 379 K C -0.518 175.990 176.600 -0.153 0.000 0.942 379 K CA -0.589 55.699 56.287 0.001 0.000 0.808 379 K CB 2.204 34.657 32.500 -0.079 0.000 1.189 379 K HN 0.786 nan 8.250 nan 0.000 0.428 380 T N -1.151 113.205 114.554 -0.330 0.000 2.845 380 T HA 0.222 4.572 4.350 0.000 0.000 0.288 380 T C 0.912 175.506 174.700 -0.178 0.000 0.980 380 T CA -0.710 61.163 62.100 -0.377 0.000 1.071 380 T CB 1.787 70.351 68.868 -0.507 0.000 0.941 380 T HN 0.477 nan 8.240 nan 0.000 0.487 381 K N 2.387 122.711 120.400 -0.127 0.000 1.978 381 K HA 0.056 4.376 4.320 0.000 0.000 0.221 381 K C 1.692 178.253 176.600 -0.064 0.000 1.036 381 K CA 1.871 58.118 56.287 -0.067 0.000 0.996 381 K CB -0.798 31.676 32.500 -0.042 0.000 0.755 381 K HN 0.865 nan 8.250 nan 0.000 0.445 382 G N -0.678 108.088 108.800 -0.057 0.000 2.625 382 G HA2 -0.000 3.960 3.960 0.000 0.000 0.215 382 G HA3 -0.000 3.960 3.960 0.000 0.000 0.215 382 G C 1.204 176.099 174.900 -0.008 0.000 1.465 382 G CA -0.307 44.777 45.100 -0.027 0.000 0.567 382 G HN 0.195 nan 8.290 nan 0.000 1.088 383 L N 0.881 122.110 121.223 0.011 0.000 2.191 383 L HA 0.031 4.371 4.340 0.000 0.000 0.212 383 L C 2.201 179.093 176.870 0.037 0.000 1.103 383 L CA 1.792 56.674 54.840 0.070 0.000 0.769 383 L CB -0.092 42.053 42.059 0.145 0.000 0.908 383 L HN 0.436 nan 8.230 nan 0.000 0.438 384 T N -1.558 112.963 114.554 -0.056 0.000 13.540 384 T HA -0.374 3.976 4.350 0.000 0.000 0.419 384 T C 1.189 175.762 174.700 -0.211 0.000 1.443 384 T CA 1.829 63.845 62.100 -0.141 0.000 2.355 384 T CB -0.850 67.949 68.868 -0.116 0.000 2.789 384 T HN 0.631 nan 8.240 nan 0.000 0.530 385 E N 0.919 120.954 120.200 -0.276 0.000 2.216 385 E HA -0.018 4.332 4.350 0.000 0.000 0.192 385 E C 0.925 177.237 176.600 -0.480 0.000 0.988 385 E CA 1.174 57.308 56.400 -0.444 0.000 0.834 385 E CB -0.179 29.161 29.700 -0.599 0.000 0.772 385 E HN 0.773 nan 8.360 nan 0.000 0.479 386 Y N 1.119 121.391 120.300 -0.046 0.000 2.645 386 Y HA 0.337 4.887 4.550 0.000 0.000 0.307 386 Y C 0.170 176.044 175.900 -0.044 0.000 1.151 386 Y CA -0.089 57.991 58.100 -0.033 0.000 1.291 386 Y CB 0.392 38.837 38.460 -0.025 0.000 1.135 386 Y HN -0.238 nan 8.280 nan 0.000 0.523 387 K N 1.868 122.262 120.400 -0.010 0.000 2.615 387 K HA 0.277 4.597 4.320 0.000 0.000 0.249 387 K C -0.419 176.108 176.600 -0.121 0.000 0.977 387 K CA -0.510 55.745 56.287 -0.052 0.000 0.833 387 K CB 1.806 34.256 32.500 -0.082 0.000 1.208 387 K HN 0.356 nan 8.250 nan 0.000 0.443 388 M N 1.481 121.049 119.600 -0.053 0.000 2.252 388 M HA 0.255 4.735 4.480 0.000 0.000 0.333 388 M C -0.689 175.570 176.300 -0.069 0.000 1.111 388 M CA 0.533 55.829 55.300 -0.007 0.000 1.140 388 M CB 0.009 32.633 32.600 0.039 0.000 1.538 388 M HN 0.237 nan 8.290 nan 0.000 0.448 389 F N 2.171 122.102 119.950 -0.031 0.000 2.495 389 F HA 0.183 4.710 4.527 0.000 0.000 0.365 389 F C 0.592 176.363 175.800 -0.049 0.000 1.090 389 F CA 0.312 58.284 58.000 -0.046 0.000 1.235 389 F CB 0.464 39.433 39.000 -0.052 0.000 1.119 389 F HN 0.589 nan 8.300 nan 0.000 0.562 390 E N 2.333 122.580 120.200 0.079 0.000 2.133 390 E HA 0.263 4.613 4.350 0.000 0.000 0.274 390 E C -0.783 175.801 176.600 -0.026 0.000 0.930 390 E CA -0.604 55.812 56.400 0.027 0.000 0.770 390 E CB 1.520 31.220 29.700 -0.001 0.000 1.104 390 E HN 0.436 nan 8.360 nan 0.000 0.403 391 S N 1.989 117.684 115.700 -0.008 0.000 2.537 391 S HA 0.170 4.640 4.470 0.000 0.000 0.275 391 S C -0.223 174.370 174.600 -0.011 0.000 1.272 391 S CA -0.488 57.687 58.200 -0.042 0.000 1.050 391 S CB 0.355 63.555 63.200 -0.001 0.000 0.961 391 S HN 0.387 nan 8.310 nan 0.000 0.496 392 H N 1.574 120.657 119.070 0.021 0.000 2.607 392 H HA 0.198 4.754 4.556 0.000 0.000 0.367 392 H C 0.305 175.634 175.328 0.002 0.000 1.181 392 H CA -0.825 55.229 56.048 0.010 0.000 1.402 392 H CB 0.533 30.296 29.762 0.002 0.000 1.474 392 H HN 0.451 nan 8.280 nan 0.000 0.596 393 N N 2.456 121.243 118.700 0.144 0.000 2.395 393 N HA 0.022 4.762 4.740 0.000 0.000 0.246 393 N C -2.333 173.206 175.510 0.047 0.000 1.246 393 N CA -1.075 52.020 53.050 0.074 0.000 0.879 393 N CB 0.040 38.563 38.487 0.059 0.000 1.098 393 N HN 0.409 nan 8.380 nan 0.000 0.444 394 P HA 0.128 nan 4.420 nan 0.000 0.271 394 P C -0.709 176.530 177.300 -0.102 0.000 1.218 394 P CA -0.202 62.844 63.100 -0.090 0.000 0.780 394 P CB 0.641 32.241 31.700 -0.167 0.000 0.901 395 V N 3.554 123.376 119.914 -0.154 0.000 2.448 395 V HA 0.255 4.375 4.120 0.000 0.000 0.295 395 V C -0.665 175.316 176.094 -0.189 0.000 1.025 395 V CA -0.571 61.676 62.300 -0.088 0.000 0.859 395 V CB 0.892 32.708 31.823 -0.011 0.000 0.988 395 V HN 0.374 nan 8.190 nan 0.000 0.431 396 Y N 4.870 125.190 120.300 0.034 0.000 2.425 396 Y HA 0.505 5.055 4.550 -0.000 0.000 0.347 396 Y C 0.423 176.352 175.900 0.050 0.000 0.976 396 Y CA -0.345 57.776 58.100 0.035 0.000 1.190 396 Y CB 0.771 39.245 38.460 0.024 0.000 1.136 396 Y HN 0.463 nan 8.280 nan 0.000 0.517 397 I N 5.834 126.493 120.570 0.149 0.000 2.297 397 I HA 0.263 4.433 4.170 0.000 0.000 0.291 397 I C -0.383 175.822 176.117 0.148 0.000 1.033 397 I CA -0.213 61.171 61.300 0.141 0.000 1.253 397 I CB 0.498 38.554 38.000 0.094 0.000 1.396 397 I HN 0.447 nan 8.210 nan 0.000 0.476 398 I N 6.131 126.788 120.570 0.146 0.000 2.321 398 I HA 0.282 4.452 4.170 0.000 0.000 0.291 398 I C -0.110 176.088 176.117 0.135 0.000 0.998 398 I CA -0.155 61.221 61.300 0.127 0.000 1.227 398 I CB 1.384 39.435 38.000 0.085 0.000 1.368 398 I HN 0.483 nan 8.210 nan 0.000 0.466 399 T N 5.591 120.253 114.554 0.179 0.000 2.792 399 T HA 0.699 5.049 4.350 0.000 0.000 0.280 399 T C -0.284 174.635 174.700 0.366 0.000 0.990 399 T CA -0.584 61.660 62.100 0.240 0.000 0.960 399 T CB 1.626 70.626 68.868 0.220 0.000 0.939 399 T HN 0.666 nan 8.240 nan 0.000 0.439 400 A N 3.522 126.516 122.820 0.291 0.000 2.371 400 A HA 0.915 5.235 4.320 0.000 0.000 0.311 400 A C -1.340 176.488 177.584 0.407 0.000 1.068 400 A CA -1.020 51.133 52.037 0.194 0.000 0.744 400 A CB 1.119 20.009 19.000 -0.184 0.000 1.239 400 A HN 0.996 nan 8.150 nan 0.000 0.435 401 W N 1.520 122.941 121.300 0.202 0.000 3.066 401 W HA 0.686 5.345 4.660 -0.000 0.000 0.330 401 W C -1.420 175.269 176.519 0.283 0.000 1.253 401 W CA -0.859 56.641 57.345 0.259 0.000 1.187 401 W CB 1.021 30.551 29.460 0.117 0.000 1.434 401 W HN 0.389 nan 8.180 nan 0.000 0.572 402 K N 2.263 122.806 120.400 0.238 0.000 2.201 402 K HA 0.369 4.689 4.320 0.000 0.000 0.278 402 K C 0.172 176.821 176.600 0.081 0.000 1.027 402 K CA -0.517 55.768 56.287 -0.003 0.000 0.909 402 K CB 1.881 34.358 32.500 -0.039 0.000 1.062 402 K HN 0.606 nan 8.250 nan 0.000 0.465 403 S N 0.000 115.678 115.700 -0.036 0.000 2.498 403 S HA 0.000 4.470 4.470 0.000 0.000 0.327 403 S CA 0.000 58.239 58.200 0.066 0.000 1.107 403 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517