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 1it2_1_B DATA FIRST_RESID 201 DATA SEQUENCE PIIDQGPLPT LTDGDKKAIN KIWPKIYKEY EQYSLNILLR FLKCFPQAQA DATA SEQUENCE SFPKFSTKKS NLEQDPEVKH QAVVIFNKVN EIINSMDNQE EIIKSLKDLS DATA SEQUENCE QKHKTVFKVD SIWFKELSSI FVSTIDGGAE FEKLFSIICI LLRSAY 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.333 177.300 0.054 0.000 1.155 201 P CA 0.000 63.131 63.100 0.051 0.000 0.800 201 P CB 0.000 31.727 31.700 0.045 0.000 0.726 202 I N 1.639 122.247 120.570 0.063 0.000 2.416 202 I HA 0.362 4.541 4.170 0.016 0.000 0.288 202 I C 0.626 176.775 176.117 0.054 0.000 1.051 202 I CA -0.548 60.794 61.300 0.070 0.000 1.375 202 I CB 0.330 38.381 38.000 0.085 0.000 1.407 202 I HN 0.267 nan 8.210 nan 0.000 0.516 203 I N 2.877 123.472 120.570 0.043 0.000 2.693 203 I HA 0.525 4.705 4.170 0.016 0.000 0.303 203 I C -0.400 175.732 176.117 0.024 0.000 1.025 203 I CA -0.688 60.628 61.300 0.028 0.000 1.086 203 I CB 2.046 40.055 38.000 0.016 0.000 1.268 203 I HN 0.516 nan 8.210 nan 0.000 0.440 204 D N 2.169 122.579 120.400 0.017 0.000 2.535 204 D HA 0.226 4.875 4.640 0.016 0.000 0.229 204 D C -0.201 176.099 176.300 -0.000 0.000 1.238 204 D CA -0.052 53.955 54.000 0.012 0.000 0.824 204 D CB 0.458 41.274 40.800 0.027 0.000 1.045 204 D HN 0.723 nan 8.370 nan 0.000 0.500 205 Q N -0.448 119.351 119.800 -0.002 0.000 2.353 205 Q HA 0.587 4.937 4.340 0.016 0.000 0.275 205 Q C -0.468 175.529 176.000 -0.006 0.000 1.029 205 Q CA -0.698 55.103 55.803 -0.004 0.000 0.848 205 Q CB 2.869 31.606 28.738 -0.002 0.000 1.390 205 Q HN 0.267 nan 8.270 nan 0.000 0.401 206 G N 1.827 110.622 108.800 -0.008 0.000 2.373 206 G HA2 -0.040 3.930 3.960 0.016 0.000 0.634 206 G HA3 -0.040 3.930 3.960 0.016 0.000 0.634 206 G C -2.956 171.935 174.900 -0.016 0.000 1.267 206 G CA -1.070 44.025 45.100 -0.010 0.000 1.008 206 G HN 0.465 nan 8.290 nan 0.000 0.497 207 P HA 0.474 nan 4.420 nan 0.000 0.275 207 P C 0.321 177.604 177.300 -0.029 0.000 1.228 207 P CA -0.394 62.692 63.100 -0.023 0.000 0.786 207 P CB 0.655 32.342 31.700 -0.021 0.000 0.927 208 L N 4.056 125.256 121.223 -0.038 0.000 2.513 208 L HA 0.140 4.490 4.340 0.016 0.000 0.272 208 L C -1.324 175.518 176.870 -0.046 0.000 1.187 208 L CA -1.463 53.348 54.840 -0.048 0.000 0.895 208 L CB -0.467 41.556 42.059 -0.060 0.000 1.147 208 L HN 0.320 nan 8.230 nan 0.000 0.483 209 P HA 0.116 nan 4.420 nan 0.000 0.274 209 P C -0.559 176.708 177.300 -0.054 0.000 1.237 209 P CA -0.445 62.629 63.100 -0.043 0.000 0.793 209 P CB 0.575 32.253 31.700 -0.037 0.000 0.977 210 T N 1.894 116.419 114.554 -0.049 0.000 2.780 210 T HA 0.291 4.651 4.350 0.016 0.000 0.294 210 T C 0.325 174.986 174.700 -0.065 0.000 0.949 210 T CA -0.276 61.791 62.100 -0.055 0.000 1.074 210 T CB 0.057 68.899 68.868 -0.044 0.000 0.910 210 T HN 0.218 nan 8.240 nan 0.000 0.501 211 L N 4.659 125.833 121.223 -0.082 0.000 2.255 211 L HA 0.289 4.639 4.340 0.016 0.000 0.289 211 L C 1.387 178.207 176.870 -0.083 0.000 1.046 211 L CA -0.706 54.076 54.840 -0.098 0.000 0.816 211 L CB 0.773 42.753 42.059 -0.132 0.000 1.197 211 L HN 0.823 nan 8.230 nan 0.000 0.427 212 T N -1.614 112.898 114.554 -0.070 0.000 2.726 212 T HA 0.059 4.418 4.350 0.016 0.000 0.294 212 T C 0.853 175.516 174.700 -0.061 0.000 1.013 212 T CA -0.712 61.354 62.100 -0.056 0.000 0.996 212 T CB 1.129 69.971 68.868 -0.042 0.000 1.016 212 T HN 0.428 nan 8.240 nan 0.000 0.529 213 D N 1.014 121.385 120.400 -0.048 0.000 2.144 213 D HA 0.024 4.674 4.640 0.016 0.000 0.199 213 D C 2.288 178.561 176.300 -0.044 0.000 0.984 213 D CA 1.565 55.537 54.000 -0.046 0.000 0.834 213 D CB -0.841 39.938 40.800 -0.034 0.000 0.955 213 D HN 0.806 nan 8.370 nan 0.000 0.465 214 G N 0.494 109.272 108.800 -0.037 0.000 2.403 214 G HA2 -0.209 3.761 3.960 0.016 0.000 0.216 214 G HA3 -0.209 3.761 3.960 0.016 0.000 0.216 214 G C 1.356 176.231 174.900 -0.041 0.000 1.154 214 G CA 0.521 45.604 45.100 -0.029 0.000 0.784 214 G HN 0.121 nan 8.290 nan 0.000 0.538 215 D N 1.017 121.381 120.400 -0.059 0.000 2.092 215 D HA -0.077 4.573 4.640 0.016 0.000 0.193 215 D C 2.496 178.718 176.300 -0.130 0.000 0.994 215 D CA 0.957 54.903 54.000 -0.090 0.000 0.828 215 D CB -0.160 40.577 40.800 -0.104 0.000 0.963 215 D HN 0.294 nan 8.370 nan 0.000 0.450 216 K N 0.628 120.952 120.400 -0.126 0.000 2.097 216 K HA -0.127 4.203 4.320 0.016 0.000 0.206 216 K C 2.087 178.626 176.600 -0.102 0.000 1.049 216 K CA 0.732 56.933 56.287 -0.143 0.000 0.933 216 K CB 0.003 32.431 32.500 -0.119 0.000 0.717 216 K HN 0.022 nan 8.250 nan 0.000 0.442 217 K N 1.359 121.722 120.400 -0.062 0.000 2.025 217 K HA -0.108 4.222 4.320 0.016 0.000 0.207 217 K C 2.136 178.733 176.600 -0.005 0.000 1.049 217 K CA 1.374 57.645 56.287 -0.026 0.000 0.933 217 K CB -0.115 32.376 32.500 -0.014 0.000 0.714 217 K HN 0.105 nan 8.250 nan 0.000 0.438 218 A N 1.609 124.421 122.820 -0.012 0.000 1.902 218 A HA -0.133 4.197 4.320 0.016 0.000 0.217 218 A C 2.239 179.854 177.584 0.051 0.000 1.181 218 A CA 1.439 53.493 52.037 0.028 0.000 0.623 218 A CB -0.532 18.482 19.000 0.023 0.000 0.818 218 A HN 0.351 nan 8.150 nan 0.000 0.443 219 I N 0.017 120.539 120.570 -0.080 0.000 2.179 219 I HA -0.251 3.929 4.170 0.016 0.000 0.242 219 I C 1.745 177.906 176.117 0.073 0.000 1.088 219 I CA 1.229 62.417 61.300 -0.185 0.000 1.357 219 I CB -0.344 37.334 38.000 -0.537 0.000 1.051 219 I HN 0.276 nan 8.210 nan 0.000 0.409 220 N N 0.581 119.299 118.700 0.030 0.000 2.550 220 N HA -0.144 4.606 4.740 0.016 0.000 0.186 220 N C 1.605 177.208 175.510 0.154 0.000 1.110 220 N CA 0.768 53.881 53.050 0.106 0.000 0.912 220 N CB -0.063 38.444 38.487 0.033 0.000 0.968 220 N HN 0.409 nan 8.380 nan 0.000 0.448 221 K N 0.162 120.650 120.400 0.148 0.000 2.166 221 K HA 0.108 4.437 4.320 0.016 0.000 0.201 221 K C 1.572 178.286 176.600 0.189 0.000 1.052 221 K CA 0.279 56.649 56.287 0.140 0.000 0.969 221 K CB 0.299 32.863 32.500 0.107 0.000 0.761 221 K HN -0.054 nan 8.250 nan 0.000 0.459 222 I N 0.501 121.233 120.570 0.271 0.000 2.400 222 I HA -0.218 3.962 4.170 0.016 0.000 0.248 222 I C 2.140 178.474 176.117 0.362 0.000 1.109 222 I CA 0.777 62.260 61.300 0.305 0.000 1.425 222 I CB -0.916 37.325 38.000 0.401 0.000 1.094 222 I HN 0.460 nan 8.210 nan 0.000 0.425 223 W N 3.877 125.322 121.300 0.242 0.000 2.318 223 W HA -0.204 4.465 4.660 0.014 0.000 0.313 223 W C -0.543 176.096 176.519 0.199 0.000 1.221 223 W CA 1.728 59.212 57.345 0.233 0.000 1.266 223 W CB -1.268 28.318 29.460 0.211 0.000 1.150 223 W HN 0.080 nan 8.180 nan 0.000 0.496 224 P HA -0.181 nan 4.420 nan 0.000 0.218 224 P C 1.063 178.388 177.300 0.042 0.000 1.148 224 P CA 2.003 65.140 63.100 0.061 0.000 0.822 224 P CB -0.286 31.472 31.700 0.097 0.000 0.784 225 K N -0.636 119.799 120.400 0.059 0.000 2.031 225 K HA -0.035 4.295 4.320 0.016 0.000 0.205 225 K C 2.229 178.835 176.600 0.010 0.000 1.049 225 K CA 0.997 57.315 56.287 0.051 0.000 0.939 225 K CB -0.400 32.143 32.500 0.071 0.000 0.717 225 K HN 0.066 nan 8.250 nan 0.000 0.438 226 I N 0.335 120.849 120.570 -0.092 0.000 2.226 226 I HA -0.273 3.907 4.170 0.016 0.000 0.245 226 I C 2.195 178.171 176.117 -0.235 0.000 1.100 226 I CA 1.539 62.654 61.300 -0.309 0.000 1.374 226 I CB -0.883 36.828 38.000 -0.483 0.000 1.057 226 I HN 0.168 nan 8.210 nan 0.000 0.413 227 Y N 1.974 122.031 120.300 -0.405 0.000 2.483 227 Y HA -0.203 4.356 4.550 0.015 0.000 0.291 227 Y C 2.442 178.346 175.900 0.007 0.000 1.143 227 Y CA 1.424 59.378 58.100 -0.243 0.000 1.289 227 Y CB -0.176 38.034 38.460 -0.417 0.000 0.983 227 Y HN 0.114 nan 8.280 nan 0.000 0.556 228 K N -0.175 120.270 120.400 0.075 0.000 2.211 228 K HA -0.153 4.177 4.320 0.016 0.000 0.204 228 K C 0.455 177.068 176.600 0.023 0.000 1.047 228 K CA 1.345 57.681 56.287 0.081 0.000 0.935 228 K CB 0.035 32.575 32.500 0.067 0.000 0.728 228 K HN 0.221 nan 8.250 nan 0.000 0.452 229 E N -0.165 120.035 120.200 -0.000 0.000 3.385 229 E HA 0.009 4.369 4.350 0.016 0.000 0.206 229 E C 0.466 176.937 176.600 -0.215 0.000 0.997 229 E CA -0.207 56.135 56.400 -0.097 0.000 1.278 229 E CB 0.203 29.863 29.700 -0.066 0.000 1.165 229 E HN 0.402 nan 8.360 nan 0.000 0.452 230 Y N 0.336 120.321 120.300 -0.525 0.000 2.193 230 Y HA -0.160 4.398 4.550 0.014 0.000 0.285 230 Y C 1.688 177.101 175.900 -0.812 0.000 1.166 230 Y CA 1.523 59.059 58.100 -0.940 0.000 1.181 230 Y CB -0.212 37.479 38.460 -1.283 0.000 0.976 230 Y HN 0.013 nan 8.280 nan 0.000 0.520 231 E N 0.338 119.767 120.200 -1.285 0.000 2.051 231 E HA -0.259 4.101 4.350 0.016 0.000 0.192 231 E C 2.334 178.599 176.600 -0.558 0.000 0.991 231 E CA 1.355 57.213 56.400 -0.903 0.000 0.799 231 E CB -0.216 28.991 29.700 -0.821 0.000 0.748 231 E HN 0.683 nan 8.360 nan 0.000 0.449 232 Q N -0.212 119.294 119.800 -0.490 0.000 2.050 232 Q HA -0.195 4.154 4.340 0.016 0.000 0.202 232 Q C 1.817 177.570 176.000 -0.411 0.000 0.980 232 Q CA 1.375 56.935 55.803 -0.405 0.000 0.840 232 Q CB -0.067 28.432 28.738 -0.398 0.000 0.898 232 Q HN 0.359 nan 8.270 nan 0.000 0.424 233 Y N 0.445 120.471 120.300 -0.457 0.000 2.114 233 Y HA -0.281 4.278 4.550 0.015 0.000 0.284 233 Y C 2.988 178.607 175.900 -0.468 0.000 1.143 233 Y CA 1.662 59.508 58.100 -0.424 0.000 1.135 233 Y CB -0.260 37.936 38.460 -0.439 0.000 0.980 233 Y HN 0.334 nan 8.280 nan 0.000 0.499 234 S N 0.005 115.380 115.700 -0.543 0.000 2.359 234 S HA -0.245 4.235 4.470 0.016 0.000 0.224 234 S C 1.979 176.468 174.600 -0.185 0.000 1.035 234 S CA 1.461 59.459 58.200 -0.337 0.000 1.018 234 S CB -1.056 61.939 63.200 -0.340 0.000 0.876 234 S HN 0.369 nan 8.310 nan 0.000 0.448 235 L N 2.568 123.652 121.223 -0.233 0.000 2.017 235 L HA -0.011 4.339 4.340 0.016 0.000 0.208 235 L C 2.065 178.840 176.870 -0.157 0.000 1.073 235 L CA 1.986 56.712 54.840 -0.191 0.000 0.745 235 L CB -1.470 40.458 42.059 -0.218 0.000 0.894 235 L HN 0.236 nan 8.230 nan 0.000 0.432 236 N N -0.413 118.183 118.700 -0.173 0.000 2.069 236 N HA -0.191 4.559 4.740 0.016 0.000 0.191 236 N C 1.828 177.292 175.510 -0.077 0.000 1.031 236 N CA 2.025 54.993 53.050 -0.136 0.000 0.852 236 N CB -0.287 38.101 38.487 -0.165 0.000 1.018 236 N HN 0.413 nan 8.380 nan 0.000 0.423 237 I N -0.357 120.169 120.570 -0.074 0.000 2.142 237 I HA -0.237 3.942 4.170 0.016 0.000 0.240 237 I C 2.035 178.187 176.117 0.059 0.000 1.078 237 I CA 0.677 61.961 61.300 -0.027 0.000 1.343 237 I CB -0.241 37.674 38.000 -0.141 0.000 1.046 237 I HN 0.166 nan 8.210 nan 0.000 0.405 238 L N 0.628 121.873 121.223 0.035 0.000 2.046 238 L HA -0.177 4.173 4.340 0.016 0.000 0.208 238 L C 2.291 179.205 176.870 0.074 0.000 1.077 238 L CA 1.817 56.708 54.840 0.085 0.000 0.747 238 L CB -0.564 41.486 42.059 -0.014 0.000 0.896 238 L HN 0.143 nan 8.230 nan 0.000 0.432 239 L N -0.845 120.361 121.223 -0.027 0.000 2.046 239 L HA -0.229 4.120 4.340 0.016 0.000 0.208 239 L C 2.750 179.607 176.870 -0.022 0.000 1.077 239 L CA 1.644 56.449 54.840 -0.058 0.000 0.747 239 L CB -0.523 41.477 42.059 -0.099 0.000 0.896 239 L HN 0.293 nan 8.230 nan 0.000 0.432 240 R N -0.063 120.445 120.500 0.013 0.000 2.092 240 R HA -0.221 4.128 4.340 0.016 0.000 0.231 240 R C 2.284 178.630 176.300 0.075 0.000 1.119 240 R CA 1.464 57.577 56.100 0.021 0.000 0.970 240 R CB -0.456 29.866 30.300 0.036 0.000 0.864 240 R HN 0.249 nan 8.270 nan 0.000 0.440 241 F N 0.798 120.773 119.950 0.041 0.000 2.102 241 F HA -0.083 4.453 4.527 0.015 0.000 0.298 241 F C 1.542 177.402 175.800 0.100 0.000 1.105 241 F CA 1.518 59.603 58.000 0.141 0.000 1.239 241 F CB -0.378 38.716 39.000 0.158 0.000 0.991 241 F HN 0.002 nan 8.300 nan 0.000 0.474 242 L N 0.431 121.552 121.223 -0.170 0.000 2.131 242 L HA -0.221 4.129 4.340 0.016 0.000 0.210 242 L C 2.576 179.294 176.870 -0.254 0.000 1.092 242 L CA 1.810 56.481 54.840 -0.282 0.000 0.759 242 L CB -0.762 41.250 42.059 -0.077 0.000 0.903 242 L HN 0.196 nan 8.230 nan 0.000 0.435 243 K N -0.453 119.832 120.400 -0.191 0.000 2.167 243 K HA -0.112 4.218 4.320 0.016 0.000 0.203 243 K C 2.093 178.528 176.600 -0.274 0.000 1.052 243 K CA 1.130 57.307 56.287 -0.184 0.000 0.956 243 K CB 0.010 32.431 32.500 -0.132 0.000 0.735 243 K HN 0.309 nan 8.250 nan 0.000 0.451 244 C N 0.163 119.226 119.300 -0.395 0.000 2.485 244 C HA 0.134 4.604 4.460 0.016 0.000 0.277 244 C C 0.389 174.726 174.990 -1.089 0.000 1.376 244 C CA -0.109 58.480 59.018 -0.714 0.000 1.759 244 C CB -0.605 26.639 27.740 -0.828 0.000 1.970 244 C HN 0.308 nan 8.230 nan 0.000 0.509 245 F N 0.088 119.810 119.950 -0.381 0.000 2.710 245 F HA 0.313 4.849 4.527 0.016 0.000 0.345 245 F C -1.875 173.623 175.800 -0.504 0.000 1.362 245 F CA -1.643 56.078 58.000 -0.464 0.000 1.175 245 F CB 0.196 38.709 39.000 -0.811 0.000 1.561 245 F HN -0.061 nan 8.300 nan 0.000 0.593 246 P HA -0.246 nan 4.420 nan 0.000 0.217 246 P C 1.734 178.984 177.300 -0.083 0.000 1.148 246 P CA 1.431 64.456 63.100 -0.125 0.000 0.828 246 P CB 0.143 31.799 31.700 -0.073 0.000 0.783 247 Q N -0.242 119.538 119.800 -0.033 0.000 2.234 247 Q HA -0.125 4.225 4.340 0.016 0.000 0.206 247 Q C 1.862 177.856 176.000 -0.010 0.000 0.980 247 Q CA 2.063 57.893 55.803 0.045 0.000 0.869 247 Q CB -1.400 27.452 28.738 0.190 0.000 0.912 247 Q HN 0.200 nan 8.270 nan 0.000 0.436 248 A N 1.115 123.762 122.820 -0.287 0.000 2.066 248 A HA -0.153 4.177 4.320 0.016 0.000 0.218 248 A C 2.090 179.662 177.584 -0.019 0.000 1.157 248 A CA 1.035 52.819 52.037 -0.422 0.000 0.670 248 A CB -0.485 17.832 19.000 -1.138 0.000 0.804 248 A HN 0.478 nan 8.150 nan 0.000 0.453 249 Q N -0.333 119.490 119.800 0.039 0.000 2.226 249 Q HA -0.144 4.205 4.340 0.016 0.000 0.204 249 Q C 2.020 178.104 176.000 0.140 0.000 0.975 249 Q CA 1.215 57.140 55.803 0.204 0.000 0.866 249 Q CB -0.294 28.525 28.738 0.135 0.000 0.915 249 Q HN 0.645 nan 8.270 nan 0.000 0.440 250 A N -0.162 122.695 122.820 0.060 0.000 2.125 250 A HA -0.107 4.222 4.320 0.016 0.000 0.219 250 A C 1.991 179.561 177.584 -0.024 0.000 1.156 250 A CA 1.423 53.474 52.037 0.024 0.000 0.671 250 A CB -0.178 18.845 19.000 0.039 0.000 0.794 250 A HN 0.366 nan 8.150 nan 0.000 0.459 251 S N -0.985 114.671 115.700 -0.073 0.000 2.561 251 S HA 0.157 4.636 4.470 0.016 0.000 0.225 251 S C -0.155 174.157 174.600 -0.481 0.000 0.977 251 S CA 0.134 58.184 58.200 -0.249 0.000 0.926 251 S CB -0.255 62.750 63.200 -0.324 0.000 0.769 251 S HN 0.486 nan 8.310 nan 0.000 0.533 252 F N 2.408 122.189 119.950 -0.283 0.000 2.307 252 F HA 0.348 4.882 4.527 0.013 0.000 0.369 252 F C -1.697 173.804 175.800 -0.499 0.000 1.076 252 F CA -2.459 55.225 58.000 -0.528 0.000 1.149 252 F CB 1.038 39.319 39.000 -1.200 0.000 1.410 252 F HN -0.051 nan 8.300 nan 0.000 0.481 253 P HA -0.199 nan 4.420 nan 0.000 0.221 253 P C 1.086 178.356 177.300 -0.050 0.000 1.145 253 P CA 1.339 64.394 63.100 -0.075 0.000 0.795 253 P CB 0.300 31.981 31.700 -0.032 0.000 0.775 254 K N -0.871 119.496 120.400 -0.054 0.000 2.365 254 K HA -0.019 4.311 4.320 0.016 0.000 0.199 254 K C 0.821 177.540 176.600 0.199 0.000 1.045 254 K CA 0.915 57.252 56.287 0.083 0.000 0.962 254 K CB -0.205 32.406 32.500 0.185 0.000 0.759 254 K HN 0.336 nan 8.250 nan 0.000 0.469 255 F N -3.073 116.928 119.950 0.085 0.000 2.779 255 F HA 0.239 4.774 4.527 0.013 0.000 0.345 255 F C 0.885 176.721 175.800 0.060 0.000 1.270 255 F CA -0.588 57.440 58.000 0.046 0.000 1.074 255 F CB -0.567 38.434 39.000 0.003 0.000 1.268 255 F HN -0.178 nan 8.300 nan 0.000 0.508 256 S N -0.453 115.224 115.700 -0.039 0.000 2.447 256 S HA -0.161 4.319 4.470 0.016 0.000 0.233 256 S C 1.655 176.288 174.600 0.054 0.000 1.006 256 S CA 1.622 59.815 58.200 -0.011 0.000 0.957 256 S CB -0.971 62.206 63.200 -0.039 0.000 0.773 256 S HN 0.618 nan 8.310 nan 0.000 0.507 257 T N -1.754 112.839 114.554 0.066 0.000 3.040 257 T HA 0.273 4.633 4.350 0.016 0.000 0.250 257 T C 0.405 175.144 174.700 0.064 0.000 1.058 257 T CA -0.381 61.752 62.100 0.056 0.000 0.988 257 T CB -0.348 68.545 68.868 0.042 0.000 0.993 257 T HN 0.377 nan 8.240 nan 0.000 0.519 258 K N 1.849 122.306 120.400 0.096 0.000 2.412 258 K HA 0.167 4.497 4.320 0.016 0.000 0.284 258 K C 0.622 177.255 176.600 0.054 0.000 1.046 258 K CA -0.066 56.265 56.287 0.074 0.000 0.999 258 K CB 0.469 33.023 32.500 0.089 0.000 0.941 258 K HN 0.143 nan 8.250 nan 0.000 0.474 259 K N 1.294 121.710 120.400 0.028 0.000 2.356 259 K HA 0.018 4.347 4.320 0.016 0.000 0.195 259 K C -0.021 176.577 176.600 -0.003 0.000 1.037 259 K CA 0.218 56.513 56.287 0.014 0.000 1.014 259 K CB 0.509 33.014 32.500 0.008 0.000 0.815 259 K HN 0.706 nan 8.250 nan 0.000 0.507 260 S N -0.811 114.884 115.700 -0.009 0.000 2.615 260 S HA 0.318 4.798 4.470 0.016 0.000 0.269 260 S C -0.780 173.798 174.600 -0.036 0.000 1.161 260 S CA -1.057 57.128 58.200 -0.025 0.000 0.817 260 S CB 1.055 64.241 63.200 -0.024 0.000 1.131 260 S HN 0.150 nan 8.310 nan 0.000 0.467 261 N N -0.071 118.599 118.700 -0.050 0.000 2.754 261 N HA -0.118 4.631 4.740 0.016 0.000 0.248 261 N C 0.574 176.034 175.510 -0.084 0.000 1.093 261 N CA 0.872 53.884 53.050 -0.063 0.000 0.699 261 N CB -1.812 36.645 38.487 -0.051 0.000 1.016 261 N HN 0.673 nan 8.380 nan 0.000 0.552 262 L N 0.507 121.669 121.223 -0.101 0.000 2.131 262 L HA -0.172 4.178 4.340 0.016 0.000 0.210 262 L C 2.440 179.199 176.870 -0.185 0.000 1.092 262 L CA 1.607 56.353 54.840 -0.158 0.000 0.759 262 L CB -0.237 41.718 42.059 -0.174 0.000 0.903 262 L HN 0.391 nan 8.230 nan 0.000 0.435 263 E N 0.467 120.577 120.200 -0.149 0.000 2.333 263 E HA -0.274 4.086 4.350 0.016 0.000 0.198 263 E C 1.345 177.862 176.600 -0.139 0.000 1.007 263 E CA 1.274 57.584 56.400 -0.149 0.000 0.845 263 E CB -0.124 29.500 29.700 -0.127 0.000 0.766 263 E HN 0.621 nan 8.360 nan 0.000 0.507 264 Q N 0.610 120.337 119.800 -0.121 0.000 2.247 264 Q HA 0.123 4.473 4.340 0.016 0.000 0.211 264 Q C -0.455 175.485 176.000 -0.099 0.000 0.861 264 Q CA -0.016 55.726 55.803 -0.101 0.000 0.949 264 Q CB 0.585 29.276 28.738 -0.078 0.000 1.115 264 Q HN 0.191 nan 8.270 nan 0.000 0.507 265 D N 1.625 121.948 120.400 -0.128 0.000 2.343 265 D HA 0.019 4.669 4.640 0.016 0.000 0.255 265 D C -1.397 174.829 176.300 -0.122 0.000 1.187 265 D CA -1.885 52.042 54.000 -0.122 0.000 0.875 265 D CB 1.160 41.858 40.800 -0.169 0.000 1.136 265 D HN -0.098 nan 8.370 nan 0.000 0.469 266 P HA -0.155 nan 4.420 nan 0.000 0.218 266 P C 0.759 178.056 177.300 -0.007 0.000 1.149 266 P CA 0.900 63.977 63.100 -0.037 0.000 0.817 266 P CB 0.372 32.060 31.700 -0.020 0.000 0.785 267 E N -0.145 120.055 120.200 0.000 0.000 2.107 267 E HA -0.056 4.304 4.350 0.016 0.000 0.191 267 E C 2.221 178.808 176.600 -0.022 0.000 0.982 267 E CA 0.666 57.123 56.400 0.096 0.000 0.809 267 E CB -0.983 28.859 29.700 0.237 0.000 0.756 267 E HN 0.111 nan 8.360 nan 0.000 0.459 268 V N 1.649 121.329 119.914 -0.391 0.000 2.358 268 V HA -0.238 3.892 4.120 0.016 0.000 0.246 268 V C 2.258 178.164 176.094 -0.314 0.000 1.047 268 V CA 1.690 63.547 62.300 -0.737 0.000 1.035 268 V CB -0.350 30.966 31.823 -0.845 0.000 0.658 268 V HN 0.208 nan 8.190 nan 0.000 0.452 269 K N -0.839 119.448 120.400 -0.188 0.000 2.057 269 K HA -0.206 4.124 4.320 0.016 0.000 0.207 269 K C 2.286 178.873 176.600 -0.021 0.000 1.049 269 K CA 1.594 57.813 56.287 -0.113 0.000 0.931 269 K CB -0.378 32.065 32.500 -0.094 0.000 0.714 269 K HN 0.577 nan 8.250 nan 0.000 0.440 270 H N 0.826 119.874 119.070 -0.037 0.000 2.357 270 H HA -0.135 4.435 4.556 0.024 0.000 0.301 270 H C 2.194 177.571 175.328 0.081 0.000 1.082 270 H CA 1.747 57.817 56.048 0.036 0.000 1.342 270 H CB 0.409 30.203 29.762 0.054 0.000 1.389 270 H HN 0.113 nan 8.280 nan 0.000 0.511 271 Q N 0.998 120.847 119.800 0.082 0.000 2.084 271 Q HA -0.067 4.283 4.340 0.016 0.000 0.202 271 Q C 2.363 178.400 176.000 0.060 0.000 0.978 271 Q CA 1.967 57.829 55.803 0.098 0.000 0.844 271 Q CB -0.566 28.309 28.738 0.229 0.000 0.898 271 Q HN 0.507 nan 8.270 nan 0.000 0.426 272 A N -0.679 122.147 122.820 0.010 0.000 1.902 272 A HA -0.124 4.206 4.320 0.016 0.000 0.217 272 A C 2.276 179.935 177.584 0.125 0.000 1.181 272 A CA 1.659 53.724 52.037 0.046 0.000 0.623 272 A CB -0.804 18.165 19.000 -0.051 0.000 0.818 272 A HN 0.274 nan 8.150 nan 0.000 0.443 273 V N -0.517 119.434 119.914 0.062 0.000 2.427 273 V HA -0.196 3.934 4.120 0.016 0.000 0.248 273 V C 2.557 178.769 176.094 0.197 0.000 1.051 273 V CA 1.765 64.162 62.300 0.161 0.000 1.048 273 V CB -0.548 31.345 31.823 0.118 0.000 0.666 273 V HN 0.369 nan 8.190 nan 0.000 0.456 274 V N -0.070 119.864 119.914 0.034 0.000 2.295 274 V HA -0.273 3.857 4.120 0.016 0.000 0.246 274 V C 2.161 178.382 176.094 0.212 0.000 1.049 274 V CA 2.289 64.626 62.300 0.061 0.000 1.024 274 V CB -0.405 31.397 31.823 -0.034 0.000 0.648 274 V HN 0.445 nan 8.190 nan 0.000 0.447 275 I N -1.308 119.425 120.570 0.271 0.000 2.202 275 I HA -0.248 3.932 4.170 0.016 0.000 0.242 275 I C 2.300 178.693 176.117 0.460 0.000 1.091 275 I CA 1.826 63.339 61.300 0.354 0.000 1.368 275 I CB -0.390 37.841 38.000 0.385 0.000 1.058 275 I HN 0.268 nan 8.210 nan 0.000 0.410 276 F N 1.958 122.141 119.950 0.388 0.000 2.134 276 F HA -0.240 4.296 4.527 0.015 0.000 0.299 276 F C 2.313 178.413 175.800 0.500 0.000 1.097 276 F CA 1.692 60.012 58.000 0.534 0.000 1.264 276 F CB -0.270 38.971 39.000 0.402 0.000 1.001 276 F HN 0.077 nan 8.300 nan 0.000 0.479 277 N N 0.245 119.269 118.700 0.541 0.000 2.331 277 N HA -0.141 4.608 4.740 0.016 0.000 0.180 277 N C 1.730 177.377 175.510 0.229 0.000 1.019 277 N CA 0.751 54.036 53.050 0.393 0.000 0.881 277 N CB -0.257 38.408 38.487 0.297 0.000 0.972 277 N HN 0.165 nan 8.380 nan 0.000 0.435 278 K N 0.712 121.229 120.400 0.194 0.000 2.057 278 K HA 0.060 4.390 4.320 0.016 0.000 0.206 278 K C 1.697 178.293 176.600 -0.006 0.000 1.050 278 K CA 0.683 57.026 56.287 0.095 0.000 0.935 278 K CB -0.440 32.126 32.500 0.111 0.000 0.715 278 K HN -0.119 nan 8.250 nan 0.000 0.439 279 V N 1.723 121.626 119.914 -0.018 0.000 2.343 279 V HA -0.266 3.863 4.120 0.016 0.000 0.247 279 V C 2.309 178.240 176.094 -0.271 0.000 1.051 279 V CA 2.143 64.291 62.300 -0.253 0.000 1.036 279 V CB -0.739 30.891 31.823 -0.322 0.000 0.654 279 V HN 0.550 nan 8.190 nan 0.000 0.451 280 N N -0.073 118.636 118.700 0.015 0.000 2.069 280 N HA -0.248 4.502 4.740 0.016 0.000 0.191 280 N C 1.897 177.378 175.510 -0.050 0.000 1.031 280 N CA 1.744 54.876 53.050 0.137 0.000 0.852 280 N CB -0.012 38.702 38.487 0.378 0.000 1.018 280 N HN 0.609 nan 8.380 nan 0.000 0.423 281 E N 0.384 120.563 120.200 -0.035 0.000 2.085 281 E HA -0.175 4.185 4.350 0.016 0.000 0.194 281 E C 2.168 178.688 176.600 -0.133 0.000 0.994 281 E CA 1.080 57.442 56.400 -0.063 0.000 0.801 281 E CB -0.050 29.633 29.700 -0.029 0.000 0.743 281 E HN 0.485 nan 8.360 nan 0.000 0.453 282 I N 0.929 121.383 120.570 -0.194 0.000 2.179 282 I HA -0.296 3.884 4.170 0.016 0.000 0.242 282 I C 2.420 178.357 176.117 -0.301 0.000 1.088 282 I CA 1.121 62.269 61.300 -0.254 0.000 1.357 282 I CB -0.258 37.541 38.000 -0.334 0.000 1.051 282 I HN 0.101 nan 8.210 nan 0.000 0.409 283 I N 0.855 121.185 120.570 -0.401 0.000 2.208 283 I HA -0.322 3.857 4.170 0.016 0.000 0.245 283 I C 1.884 177.833 176.117 -0.280 0.000 1.097 283 I CA 1.858 62.890 61.300 -0.447 0.000 1.363 283 I CB -0.546 37.007 38.000 -0.745 0.000 1.051 283 I HN 0.310 nan 8.210 nan 0.000 0.413 284 N N -0.030 118.548 118.700 -0.202 0.000 2.520 284 N HA -0.114 4.635 4.740 0.016 0.000 0.185 284 N C 1.042 176.485 175.510 -0.111 0.000 1.068 284 N CA 1.063 54.042 53.050 -0.119 0.000 0.911 284 N CB 0.040 38.482 38.487 -0.076 0.000 0.961 284 N HN 0.321 nan 8.380 nan 0.000 0.446 285 S N -0.743 114.877 115.700 -0.133 0.000 2.651 285 S HA 0.262 4.742 4.470 0.016 0.000 0.246 285 S C 1.116 175.639 174.600 -0.129 0.000 1.039 285 S CA -0.490 57.642 58.200 -0.113 0.000 1.013 285 S CB -0.067 63.073 63.200 -0.100 0.000 0.861 285 S HN 0.134 nan 8.310 nan 0.000 0.485 286 M N 1.190 120.698 119.600 -0.153 0.000 2.539 286 M HA -0.023 4.467 4.480 0.016 0.000 0.261 286 M C 0.509 176.736 176.300 -0.122 0.000 1.069 286 M CA 1.028 56.231 55.300 -0.161 0.000 1.081 286 M CB -0.270 32.216 32.600 -0.191 0.000 1.412 286 M HN 0.242 nan 8.290 nan 0.000 0.482 287 D N 0.091 120.432 120.400 -0.099 0.000 2.340 287 D HA 0.067 4.717 4.640 0.016 0.000 0.217 287 D C -0.027 176.231 176.300 -0.070 0.000 1.081 287 D CA 0.416 54.369 54.000 -0.078 0.000 0.842 287 D CB 0.047 40.808 40.800 -0.065 0.000 0.934 287 D HN 0.142 nan 8.370 nan 0.000 0.511 288 N N 0.996 119.650 118.700 -0.077 0.000 2.707 288 N HA 0.016 4.766 4.740 0.016 0.000 0.249 288 N C 0.463 175.928 175.510 -0.076 0.000 1.299 288 N CA -0.115 52.895 53.050 -0.067 0.000 0.769 288 N CB 0.838 39.289 38.487 -0.059 0.000 1.236 288 N HN -0.157 nan 8.380 nan 0.000 0.524 289 Q N 0.483 120.237 119.800 -0.077 0.000 2.224 289 Q HA -0.054 4.296 4.340 0.016 0.000 0.203 289 Q C 0.657 176.614 176.000 -0.073 0.000 0.970 289 Q CA 1.163 56.916 55.803 -0.084 0.000 0.865 289 Q CB 0.421 29.109 28.738 -0.083 0.000 0.922 289 Q HN 0.419 nan 8.270 nan 0.000 0.445 290 E N 0.559 120.723 120.200 -0.060 0.000 2.110 290 E HA -0.188 4.172 4.350 0.016 0.000 0.193 290 E C 1.817 178.385 176.600 -0.053 0.000 0.988 290 E CA 0.860 57.229 56.400 -0.052 0.000 0.804 290 E CB 0.059 29.733 29.700 -0.043 0.000 0.745 290 E HN 0.342 nan 8.360 nan 0.000 0.458 291 E N 0.492 120.658 120.200 -0.056 0.000 2.072 291 E HA -0.085 4.274 4.350 0.016 0.000 0.191 291 E C 2.319 178.880 176.600 -0.065 0.000 0.985 291 E CA 0.409 56.776 56.400 -0.055 0.000 0.801 291 E CB -0.260 29.407 29.700 -0.055 0.000 0.750 291 E HN 0.334 nan 8.360 nan 0.000 0.452 292 I N 0.561 121.081 120.570 -0.083 0.000 2.179 292 I HA -0.271 3.909 4.170 0.016 0.000 0.242 292 I C 2.387 178.448 176.117 -0.093 0.000 1.088 292 I CA 0.905 62.143 61.300 -0.103 0.000 1.357 292 I CB -0.284 37.638 38.000 -0.130 0.000 1.051 292 I HN 0.050 nan 8.210 nan 0.000 0.409 293 I N 0.724 121.245 120.570 -0.082 0.000 2.127 293 I HA -0.348 3.831 4.170 0.016 0.000 0.241 293 I C 2.710 178.792 176.117 -0.058 0.000 1.075 293 I CA 1.542 62.799 61.300 -0.072 0.000 1.334 293 I CB -0.483 37.480 38.000 -0.061 0.000 1.040 293 I HN 0.224 nan 8.210 nan 0.000 0.405 294 K N 0.647 121.017 120.400 -0.050 0.000 2.032 294 K HA -0.243 4.087 4.320 0.016 0.000 0.209 294 K C 2.367 178.946 176.600 -0.035 0.000 1.048 294 K CA 2.121 58.385 56.287 -0.039 0.000 0.927 294 K CB -0.214 32.266 32.500 -0.034 0.000 0.712 294 K HN 0.206 nan 8.250 nan 0.000 0.441 295 S N 0.781 116.457 115.700 -0.040 0.000 2.353 295 S HA -0.110 4.370 4.470 0.016 0.000 0.222 295 S C 2.062 176.644 174.600 -0.031 0.000 1.035 295 S CA 1.232 59.414 58.200 -0.030 0.000 1.025 295 S CB -0.267 62.910 63.200 -0.038 0.000 0.902 295 S HN 0.398 nan 8.310 nan 0.000 0.440 296 L N 0.547 121.735 121.223 -0.058 0.000 2.217 296 L HA 0.021 4.371 4.340 0.016 0.000 0.211 296 L C 2.692 179.525 176.870 -0.061 0.000 1.107 296 L CA 1.033 55.828 54.840 -0.076 0.000 0.783 296 L CB -0.370 41.614 42.059 -0.125 0.000 0.919 296 L HN 0.307 nan 8.230 nan 0.000 0.442 297 K N -0.121 120.249 120.400 -0.049 0.000 2.155 297 K HA -0.136 4.194 4.320 0.016 0.000 0.203 297 K C 1.526 178.116 176.600 -0.017 0.000 1.052 297 K CA 1.134 57.401 56.287 -0.034 0.000 0.948 297 K CB -0.001 32.479 32.500 -0.033 0.000 0.728 297 K HN 0.235 nan 8.250 nan 0.000 0.448 298 D N 0.999 121.390 120.400 -0.014 0.000 2.117 298 D HA -0.134 4.516 4.640 0.016 0.000 0.198 298 D C 1.729 178.039 176.300 0.017 0.000 0.982 298 D CA 0.638 54.633 54.000 -0.007 0.000 0.828 298 D CB -0.125 40.671 40.800 -0.006 0.000 0.967 298 D HN -0.010 nan 8.370 nan 0.000 0.464 299 L N 0.462 121.714 121.223 0.049 0.000 2.131 299 L HA -0.087 4.263 4.340 0.016 0.000 0.210 299 L C 2.192 179.204 176.870 0.235 0.000 1.092 299 L CA 1.350 56.281 54.840 0.151 0.000 0.759 299 L CB -0.792 41.356 42.059 0.149 0.000 0.903 299 L HN -0.087 nan 8.230 nan 0.000 0.435 300 S N -1.357 114.400 115.700 0.095 0.000 2.356 300 S HA -0.250 4.229 4.470 0.016 0.000 0.223 300 S C 2.023 176.704 174.600 0.136 0.000 1.032 300 S CA 1.397 59.674 58.200 0.129 0.000 1.005 300 S CB -0.235 63.000 63.200 0.059 0.000 0.867 300 S HN 0.572 nan 8.310 nan 0.000 0.449 301 Q N 1.284 121.097 119.800 0.021 0.000 2.061 301 Q HA -0.068 4.282 4.340 0.016 0.000 0.204 301 Q C 2.090 178.026 176.000 -0.106 0.000 0.984 301 Q CA 1.972 57.736 55.803 -0.065 0.000 0.846 301 Q CB -0.410 28.289 28.738 -0.066 0.000 0.902 301 Q HN 0.573 nan 8.270 nan 0.000 0.421 302 K N -1.466 118.864 120.400 -0.118 0.000 2.057 302 K HA -0.173 4.156 4.320 0.016 0.000 0.207 302 K C 1.922 178.211 176.600 -0.519 0.000 1.049 302 K CA 1.501 57.561 56.287 -0.378 0.000 0.931 302 K CB -0.174 32.074 32.500 -0.421 0.000 0.714 302 K HN 0.347 nan 8.250 nan 0.000 0.440 303 H N -0.186 118.831 119.070 -0.088 0.000 2.387 303 H HA -0.073 4.495 4.556 0.019 0.000 0.299 303 H C 1.883 177.343 175.328 0.221 0.000 1.090 303 H CA 1.881 58.101 56.048 0.286 0.000 1.332 303 H CB 0.171 30.314 29.762 0.635 0.000 1.386 303 H HN 0.142 nan 8.280 nan 0.000 0.516 304 K N -0.124 120.361 120.400 0.143 0.000 2.005 304 K HA -0.112 4.217 4.320 0.016 0.000 0.206 304 K C 2.254 178.784 176.600 -0.116 0.000 1.044 304 K CA 1.751 57.953 56.287 -0.143 0.000 0.942 304 K CB -0.009 32.036 32.500 -0.758 0.000 0.727 304 K HN 0.422 nan 8.250 nan 0.000 0.439 305 T N -1.955 112.503 114.554 -0.159 0.000 2.978 305 T HA 0.018 4.377 4.350 0.016 0.000 0.262 305 T C 1.883 176.506 174.700 -0.127 0.000 1.063 305 T CA 0.863 62.884 62.100 -0.132 0.000 1.140 305 T CB 0.072 68.859 68.868 -0.134 0.000 0.886 305 T HN 0.017 nan 8.240 nan 0.000 0.470 306 V N -0.063 119.711 119.914 -0.234 0.000 2.436 306 V HA 0.260 4.390 4.120 0.016 0.000 0.240 306 V C 2.196 178.250 176.094 -0.067 0.000 1.040 306 V CA 0.896 63.048 62.300 -0.247 0.000 1.052 306 V CB -0.667 30.854 31.823 -0.502 0.000 0.707 306 V HN 0.483 nan 8.190 nan 0.000 0.469 307 F N -0.278 119.654 119.950 -0.030 0.000 2.710 307 F HA 0.170 4.704 4.527 0.011 0.000 0.298 307 F C 1.303 177.097 175.800 -0.010 0.000 1.137 307 F CA -0.114 57.857 58.000 -0.048 0.000 1.444 307 F CB -0.096 38.832 39.000 -0.121 0.000 1.111 307 F HN 0.027 nan 8.300 nan 0.000 0.580 308 K N 0.813 121.311 120.400 0.164 0.000 3.077 308 K HA -0.163 4.167 4.320 0.016 0.000 0.264 308 K C -0.743 175.961 176.600 0.175 0.000 1.008 308 K CA -0.009 56.356 56.287 0.130 0.000 0.740 308 K CB -1.658 30.891 32.500 0.082 0.000 1.273 308 K HN 0.061 nan 8.250 nan 0.000 0.477 309 V N 0.992 121.069 119.914 0.272 0.000 2.546 309 V HA 0.083 4.213 4.120 0.016 0.000 0.284 309 V C 0.631 176.865 176.094 0.232 0.000 1.050 309 V CA -0.669 61.784 62.300 0.255 0.000 0.981 309 V CB 1.506 33.532 31.823 0.337 0.000 0.990 309 V HN 0.230 nan 8.190 nan 0.000 0.474 310 D N 3.261 123.721 120.400 0.100 0.000 2.339 310 D HA 0.020 4.670 4.640 0.016 0.000 0.256 310 D C 1.409 177.418 176.300 -0.484 0.000 1.214 310 D CA 0.415 54.334 54.000 -0.136 0.000 0.877 310 D CB 1.491 42.115 40.800 -0.293 0.000 1.111 310 D HN 0.679 nan 8.370 nan 0.000 0.478 311 S N 3.718 119.020 115.700 -0.663 0.000 2.493 311 S HA -0.196 4.284 4.470 0.016 0.000 0.243 311 S C 2.061 176.277 174.600 -0.640 0.000 0.991 311 S CA 0.258 57.888 58.200 -0.949 0.000 0.957 311 S CB -0.353 62.040 63.200 -1.345 0.000 0.756 311 S HN 0.710 nan 8.310 nan 0.000 0.521 312 I N -0.340 119.851 120.570 -0.633 0.000 2.614 312 I HA -0.046 4.134 4.170 0.016 0.000 0.258 312 I C 1.648 177.479 176.117 -0.477 0.000 1.189 312 I CA 0.926 61.892 61.300 -0.555 0.000 1.462 312 I CB -0.063 37.521 38.000 -0.692 0.000 1.092 312 I HN 0.426 nan 8.210 nan 0.000 0.442 313 W N -0.145 120.920 121.300 -0.391 0.000 2.518 313 W HA -0.078 4.591 4.660 0.016 0.000 0.273 313 W C 2.157 178.485 176.519 -0.318 0.000 1.247 313 W CA -0.014 57.141 57.345 -0.316 0.000 1.288 313 W CB -0.451 28.883 29.460 -0.209 0.000 1.107 313 W HN 0.024 nan 8.180 nan 0.000 0.586 314 F N 1.090 121.069 119.950 0.049 0.000 2.091 314 F HA -0.295 4.241 4.527 0.014 0.000 0.299 314 F C 2.509 178.309 175.800 -0.000 0.000 1.103 314 F CA 1.611 59.598 58.000 -0.022 0.000 1.228 314 F CB -0.727 38.224 39.000 -0.081 0.000 0.984 314 F HN -0.226 nan 8.300 nan 0.000 0.477 315 K N 0.323 120.828 120.400 0.174 0.000 2.097 315 K HA -0.190 4.140 4.320 0.016 0.000 0.206 315 K C 1.993 178.659 176.600 0.111 0.000 1.049 315 K CA 1.470 57.827 56.287 0.117 0.000 0.933 315 K CB 0.001 32.541 32.500 0.067 0.000 0.717 315 K HN 0.114 nan 8.250 nan 0.000 0.442 316 E N 0.899 121.169 120.200 0.116 0.000 2.047 316 E HA -0.199 4.161 4.350 0.016 0.000 0.191 316 E C 2.064 178.817 176.600 0.255 0.000 0.987 316 E CA 0.866 57.380 56.400 0.191 0.000 0.799 316 E CB -0.346 29.388 29.700 0.056 0.000 0.752 316 E HN 0.358 nan 8.360 nan 0.000 0.449 317 L N 0.941 122.201 121.223 0.061 0.000 2.093 317 L HA -0.141 4.209 4.340 0.016 0.000 0.208 317 L C 2.256 179.177 176.870 0.084 0.000 1.085 317 L CA 1.214 56.015 54.840 -0.064 0.000 0.755 317 L CB -0.115 41.672 42.059 -0.453 0.000 0.904 317 L HN -0.027 nan 8.230 nan 0.000 0.435 318 S N -0.695 115.036 115.700 0.052 0.000 2.382 318 S HA -0.167 4.312 4.470 0.016 0.000 0.228 318 S C 2.035 176.519 174.600 -0.194 0.000 1.027 318 S CA 1.437 59.548 58.200 -0.148 0.000 0.991 318 S CB -0.175 63.028 63.200 0.005 0.000 0.823 318 S HN 0.508 nan 8.310 nan 0.000 0.469 319 S N 1.457 117.156 115.700 -0.001 0.000 2.368 319 S HA 0.011 4.491 4.470 0.016 0.000 0.225 319 S C 1.779 176.417 174.600 0.063 0.000 1.030 319 S CA 0.999 59.221 58.200 0.038 0.000 0.999 319 S CB -0.355 62.914 63.200 0.114 0.000 0.844 319 S HN 0.416 nan 8.310 nan 0.000 0.459 320 I N 0.222 120.870 120.570 0.129 0.000 2.315 320 I HA -0.165 4.015 4.170 0.016 0.000 0.248 320 I C 2.078 178.262 176.117 0.111 0.000 1.117 320 I CA 1.002 62.386 61.300 0.141 0.000 1.404 320 I CB -0.294 37.834 38.000 0.215 0.000 1.071 320 I HN 0.204 nan 8.210 nan 0.000 0.419 321 F N 1.316 121.210 119.950 -0.092 0.000 2.069 321 F HA -0.238 4.298 4.527 0.015 0.000 0.298 321 F C 2.413 178.099 175.800 -0.190 0.000 1.113 321 F CA 1.723 59.639 58.000 -0.141 0.000 1.214 321 F CB -0.597 38.178 39.000 -0.376 0.000 0.978 321 F HN -0.219 nan 8.300 nan 0.000 0.474 322 V N -0.007 119.908 119.914 0.001 0.000 2.343 322 V HA -0.303 3.827 4.120 0.016 0.000 0.247 322 V C 2.657 178.767 176.094 0.025 0.000 1.051 322 V CA 2.003 64.290 62.300 -0.023 0.000 1.036 322 V CB -1.231 30.560 31.823 -0.053 0.000 0.654 322 V HN 0.574 nan 8.190 nan 0.000 0.451 323 S N -0.367 115.358 115.700 0.043 0.000 2.383 323 S HA -0.218 4.262 4.470 0.016 0.000 0.227 323 S C 1.954 176.589 174.600 0.058 0.000 1.026 323 S CA 1.968 60.198 58.200 0.051 0.000 0.981 323 S CB -0.741 62.493 63.200 0.057 0.000 0.818 323 S HN 0.563 nan 8.310 nan 0.000 0.472 324 T N 3.295 117.891 114.554 0.069 0.000 2.788 324 T HA 0.058 4.418 4.350 0.016 0.000 0.268 324 T C 1.661 176.461 174.700 0.166 0.000 1.044 324 T CA 1.571 63.730 62.100 0.099 0.000 1.139 324 T CB -0.599 68.319 68.868 0.082 0.000 0.867 324 T HN 0.787 nan 8.240 nan 0.000 0.454 325 I N -0.653 119.967 120.570 0.084 0.000 3.812 325 I HA 0.319 4.499 4.170 0.016 0.000 0.320 325 I C 0.157 176.253 176.117 -0.036 0.000 1.276 325 I CA 0.016 61.304 61.300 -0.020 0.000 1.164 325 I CB -0.311 37.596 38.000 -0.156 0.000 1.009 325 I HN -0.045 nan 8.210 nan 0.000 0.431 326 D N 2.439 122.847 120.400 0.013 0.000 2.689 326 D HA -0.136 4.514 4.640 0.016 0.000 0.237 326 D C 0.617 176.918 176.300 0.002 0.000 1.148 326 D CA 0.945 54.959 54.000 0.024 0.000 0.656 326 D CB -0.924 39.905 40.800 0.049 0.000 1.050 326 D HN 0.701 nan 8.370 nan 0.000 0.426 327 G N -0.380 108.386 108.800 -0.057 0.000 2.467 327 G HA2 0.562 4.532 3.960 0.016 0.000 0.257 327 G HA3 0.562 4.532 3.960 0.016 0.000 0.257 327 G C 0.931 175.939 174.900 0.181 0.000 1.227 327 G CA -0.195 44.895 45.100 -0.016 0.000 0.835 327 G HN 0.405 nan 8.290 nan 0.000 0.556 328 G N -0.183 108.791 108.800 0.291 0.000 2.582 328 G HA2 0.469 4.438 3.960 0.016 0.000 0.232 328 G HA3 0.469 4.438 3.960 0.016 0.000 0.232 328 G C 1.466 176.480 174.900 0.189 0.000 1.458 328 G CA 0.512 45.729 45.100 0.196 0.000 1.062 328 G HN 1.007 nan 8.290 nan 0.000 0.566 329 A N -0.890 122.005 122.820 0.125 0.000 2.019 329 A HA 0.012 4.342 4.320 0.016 0.000 0.219 329 A C 2.123 179.757 177.584 0.083 0.000 1.164 329 A CA 2.198 54.290 52.037 0.093 0.000 0.644 329 A CB -0.467 18.569 19.000 0.059 0.000 0.805 329 A HN 0.581 nan 8.150 nan 0.000 0.449 330 E N -0.667 119.578 120.200 0.076 0.000 2.077 330 E HA -0.136 4.224 4.350 0.016 0.000 0.193 330 E C 1.443 178.001 176.600 -0.070 0.000 0.989 330 E CA 1.348 57.733 56.400 -0.024 0.000 0.800 330 E CB -0.452 29.204 29.700 -0.072 0.000 0.746 330 E HN 0.701 nan 8.360 nan 0.000 0.452 331 F N 1.011 120.994 119.950 0.054 0.000 2.325 331 F HA -0.015 4.521 4.527 0.015 0.000 0.299 331 F C 2.101 177.999 175.800 0.165 0.000 1.090 331 F CA 0.926 58.991 58.000 0.108 0.000 1.392 331 F CB 0.108 39.203 39.000 0.159 0.000 1.053 331 F HN -0.006 nan 8.300 nan 0.000 0.521 332 E N 0.054 120.411 120.200 0.261 0.000 2.106 332 E HA -0.229 4.130 4.350 0.016 0.000 0.192 332 E C 2.135 178.809 176.600 0.124 0.000 0.984 332 E CA 0.946 57.456 56.400 0.184 0.000 0.806 332 E CB -0.049 29.724 29.700 0.121 0.000 0.750 332 E HN 0.281 nan 8.360 nan 0.000 0.458 333 K N 0.659 121.093 120.400 0.056 0.000 2.025 333 K HA -0.171 4.158 4.320 0.016 0.000 0.207 333 K C 2.252 178.817 176.600 -0.059 0.000 1.049 333 K CA 0.837 57.118 56.287 -0.011 0.000 0.933 333 K CB -0.110 32.362 32.500 -0.045 0.000 0.714 333 K HN 0.027 nan 8.250 nan 0.000 0.438 334 L N 0.446 121.600 121.223 -0.116 0.000 2.012 334 L HA -0.138 4.211 4.340 0.016 0.000 0.210 334 L C 1.845 178.549 176.870 -0.277 0.000 1.073 334 L CA 1.770 56.455 54.840 -0.259 0.000 0.748 334 L CB -0.468 41.336 42.059 -0.425 0.000 0.891 334 L HN 0.137 nan 8.230 nan 0.000 0.431 335 F N -0.946 118.925 119.950 -0.132 0.000 2.502 335 F HA -0.076 4.461 4.527 0.015 0.000 0.298 335 F C 2.489 178.232 175.800 -0.094 0.000 1.111 335 F CA 1.123 59.047 58.000 -0.128 0.000 1.445 335 F CB -0.324 38.620 39.000 -0.092 0.000 1.081 335 F HN 0.057 nan 8.300 nan 0.000 0.558 336 S N 0.295 116.033 115.700 0.063 0.000 2.371 336 S HA -0.113 4.367 4.470 0.016 0.000 0.224 336 S C 2.145 176.719 174.600 -0.043 0.000 1.029 336 S CA 0.959 59.172 58.200 0.021 0.000 0.978 336 S CB -0.287 62.919 63.200 0.011 0.000 0.833 336 S HN 0.266 nan 8.310 nan 0.000 0.466 337 I N 1.290 121.804 120.570 -0.093 0.000 2.179 337 I HA -0.200 3.980 4.170 0.016 0.000 0.242 337 I C 2.000 178.020 176.117 -0.161 0.000 1.088 337 I CA 1.217 62.440 61.300 -0.129 0.000 1.357 337 I CB -0.357 37.544 38.000 -0.165 0.000 1.051 337 I HN 0.262 nan 8.210 nan 0.000 0.409 338 I N -0.076 120.362 120.570 -0.219 0.000 2.179 338 I HA -0.340 3.840 4.170 0.016 0.000 0.242 338 I C 2.636 178.632 176.117 -0.200 0.000 1.088 338 I CA 1.305 62.450 61.300 -0.258 0.000 1.357 338 I CB -0.389 37.368 38.000 -0.405 0.000 1.051 338 I HN 0.364 nan 8.210 nan 0.000 0.409 339 C N 0.594 119.830 119.300 -0.106 0.000 2.440 339 C HA -0.092 4.378 4.460 0.016 0.000 0.278 339 C C 2.732 177.665 174.990 -0.096 0.000 1.295 339 C CA 0.381 59.351 59.018 -0.080 0.000 1.738 339 C CB -0.750 27.016 27.740 0.044 0.000 1.987 339 C HN 0.423 nan 8.230 nan 0.000 0.492 340 I N 0.669 121.196 120.570 -0.072 0.000 2.163 340 I HA -0.236 3.944 4.170 0.016 0.000 0.243 340 I C 2.341 178.412 176.117 -0.077 0.000 1.085 340 I CA 1.658 62.924 61.300 -0.057 0.000 1.347 340 I CB -0.331 37.640 38.000 -0.049 0.000 1.044 340 I HN 0.327 nan 8.210 nan 0.000 0.408 341 L N -0.184 120.970 121.223 -0.114 0.000 2.093 341 L HA -0.178 4.172 4.340 0.016 0.000 0.208 341 L C 2.395 179.171 176.870 -0.156 0.000 1.085 341 L CA 1.026 55.796 54.840 -0.117 0.000 0.755 341 L CB -0.374 41.606 42.059 -0.131 0.000 0.904 341 L HN 0.259 nan 8.230 nan 0.000 0.435 342 L N -0.629 120.421 121.223 -0.289 0.000 2.275 342 L HA -0.133 4.217 4.340 0.016 0.000 0.215 342 L C 2.368 179.047 176.870 -0.317 0.000 1.119 342 L CA 0.933 55.454 54.840 -0.533 0.000 0.790 342 L CB -0.252 41.105 42.059 -1.170 0.000 0.919 342 L HN 0.213 nan 8.230 nan 0.000 0.443 343 R N -0.876 119.553 120.500 -0.118 0.000 2.334 343 R HA 0.003 4.353 4.340 0.016 0.000 0.216 343 R C 2.383 178.794 176.300 0.185 0.000 0.905 343 R CA 0.681 56.824 56.100 0.073 0.000 1.064 343 R CB 0.180 30.491 30.300 0.018 0.000 1.046 343 R HN 0.378 nan 8.270 nan 0.000 0.508 344 S N 0.556 116.311 115.700 0.093 0.000 2.387 344 S HA -0.181 4.299 4.470 0.016 0.000 0.230 344 S C 1.999 176.657 174.600 0.096 0.000 1.035 344 S CA 1.290 59.532 58.200 0.069 0.000 1.014 344 S CB -0.046 63.160 63.200 0.011 0.000 0.836 344 S HN 0.319 nan 8.310 nan 0.000 0.466 345 A N -0.413 122.487 122.820 0.135 0.000 2.208 345 A HA 0.391 4.721 4.320 0.016 0.000 0.209 345 A C 0.427 177.983 177.584 -0.047 0.000 1.161 345 A CA -0.081 51.958 52.037 0.004 0.000 0.782 345 A CB -0.358 18.584 19.000 -0.096 0.000 0.816 345 A HN 0.566 nan 8.150 nan 0.000 0.477 346 Y N 0.000 120.320 120.300 0.033 0.000 2.660 346 Y HA 0.000 4.559 4.550 0.015 0.000 0.201 346 Y CA 0.000 58.120 58.100 0.032 0.000 1.940 346 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 346 Y HN 0.000 nan 8.280 nan 0.000 0.758