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 1wk8_1_A DATA FIRST_RESID 201 DATA SEQUENCE QDPSVYVRFP LKEPKKLGLE KASLLIWTTT PWTLPGNVAA AVHPEYTYAA DATA SEQUENCE FQVGDEALIL EEGLGRKLLG EGTPVLKTFP GKALEGLPYT PPYPQALEKG DATA SEQUENCE YFVVLADYVS QEDGTGIVHQ APAFGAEDLE TARVYGLPLL KTVDEEGKLL DATA SEQUENCE VEPFKGLYFR EANRAILRDL RGRGLLFKEE SY 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 176.026 176.000 0.044 0.000 1.003 201 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 201 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 202 D N 4.347 124.766 120.400 0.031 0.000 2.752 202 D HA 0.036 4.676 4.640 -0.000 0.000 0.225 202 D C -1.820 174.499 176.300 0.032 0.000 1.104 202 D CA 0.688 54.702 54.000 0.023 0.000 0.832 202 D CB 0.538 41.353 40.800 0.025 0.000 1.161 202 D HN 0.305 nan 8.370 nan 0.000 0.505 203 P HA 0.064 nan 4.420 nan 0.000 0.275 203 P C -0.576 176.722 177.300 -0.003 0.000 1.228 203 P CA -0.566 62.551 63.100 0.029 0.000 0.786 203 P CB 1.063 32.774 31.700 0.019 0.000 0.927 204 S N 1.494 117.204 115.700 0.016 0.000 2.652 204 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 204 S C 0.258 174.810 174.600 -0.081 0.000 1.243 204 S CA -0.596 57.519 58.200 -0.142 0.000 0.999 204 S CB 0.978 64.111 63.200 -0.111 0.000 0.973 204 S HN 0.533 nan 8.310 nan 0.000 0.544 205 V N -1.483 118.288 119.914 -0.238 0.000 3.049 205 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 205 V C -1.935 174.099 176.094 -0.099 0.000 1.148 205 V CA -1.247 61.024 62.300 -0.050 0.000 0.990 205 V CB 0.885 32.703 31.823 -0.008 0.000 1.039 205 V HN 0.893 nan 8.190 nan 0.000 0.430 206 Y N 1.748 122.197 120.300 0.249 0.000 2.335 206 Y HA 0.772 5.322 4.550 -0.000 0.000 0.339 206 Y C 0.183 176.202 175.900 0.197 0.000 0.987 206 Y CA -0.560 57.708 58.100 0.279 0.000 1.140 206 Y CB 1.968 40.675 38.460 0.412 0.000 1.173 206 Y HN 0.598 nan 8.280 nan 0.000 0.486 207 V N 4.332 124.365 119.914 0.199 0.000 2.769 207 V HA 0.512 4.632 4.120 -0.000 0.000 0.312 207 V C -0.265 175.893 176.094 0.107 0.000 1.061 207 V CA -1.478 60.911 62.300 0.149 0.000 0.931 207 V CB 2.038 33.916 31.823 0.093 0.000 1.010 207 V HN 0.657 nan 8.190 nan 0.000 0.433 208 R N 2.644 123.246 120.500 0.170 0.000 2.308 208 R HA 0.460 4.800 4.340 -0.000 0.000 0.305 208 R C -1.439 175.070 176.300 0.347 0.000 1.053 208 R CA -0.277 55.922 56.100 0.164 0.000 0.957 208 R CB 0.691 31.075 30.300 0.140 0.000 1.022 208 R HN 0.456 nan 8.270 nan 0.000 0.461 209 F N 4.061 123.972 119.950 -0.065 0.000 2.359 209 F HA 0.343 4.870 4.527 -0.000 0.000 0.370 209 F C -2.007 173.791 175.800 -0.003 0.000 1.077 209 F CA -3.475 54.472 58.000 -0.088 0.000 1.136 209 F CB 1.121 39.912 39.000 -0.349 0.000 1.387 209 F HN 0.239 nan 8.300 nan 0.000 0.468 210 P HA -0.003 nan 4.420 nan 0.000 0.265 210 P C -0.250 177.142 177.300 0.153 0.000 1.193 210 P CA -0.007 63.167 63.100 0.124 0.000 0.765 210 P CB 0.620 32.361 31.700 0.069 0.000 0.823 211 L N 3.936 125.235 121.223 0.126 0.000 2.439 211 L HA 0.089 4.429 4.340 -0.000 0.000 0.269 211 L C 1.723 178.643 176.870 0.085 0.000 1.179 211 L CA 0.773 55.689 54.840 0.126 0.000 0.828 211 L CB 0.028 42.139 42.059 0.087 0.000 1.106 211 L HN 0.361 nan 8.230 nan 0.000 0.467 212 K N 1.002 121.445 120.400 0.072 0.000 2.305 212 K HA 0.078 4.398 4.320 -0.000 0.000 0.199 212 K C -0.310 176.306 176.600 0.026 0.000 1.047 212 K CA 0.881 57.188 56.287 0.033 0.000 0.976 212 K CB 0.282 32.789 32.500 0.013 0.000 0.765 212 K HN 0.564 nan 8.250 nan 0.000 0.474 213 E N 0.374 120.592 120.200 0.030 0.000 3.352 213 E HA 0.082 4.432 4.350 -0.000 0.000 0.254 213 E C -2.254 174.362 176.600 0.027 0.000 1.229 213 E CA -1.278 55.135 56.400 0.022 0.000 0.949 213 E CB 1.384 31.091 29.700 0.013 0.000 1.373 213 E HN 0.023 nan 8.360 nan 0.000 0.392 214 P HA -0.200 nan 4.420 nan 0.000 0.218 214 P C 1.015 178.336 177.300 0.036 0.000 1.148 214 P CA 0.943 64.067 63.100 0.039 0.000 0.822 214 P CB 0.376 32.103 31.700 0.045 0.000 0.784 215 K N 0.570 120.987 120.400 0.029 0.000 2.209 215 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 215 K C 1.892 178.507 176.600 0.024 0.000 1.048 215 K CA 0.877 57.180 56.287 0.026 0.000 0.940 215 K CB -0.587 31.925 32.500 0.021 0.000 0.729 215 K HN 0.274 nan 8.250 nan 0.000 0.451 216 K N 0.215 120.626 120.400 0.019 0.000 2.442 216 K HA -0.055 4.265 4.320 -0.000 0.000 0.198 216 K C 0.782 177.394 176.600 0.021 0.000 1.044 216 K CA 0.570 56.865 56.287 0.014 0.000 0.948 216 K CB 0.101 32.603 32.500 0.003 0.000 0.762 216 K HN -0.044 nan 8.250 nan 0.000 0.472 217 L N -1.218 120.025 121.223 0.033 0.000 2.966 217 L HA 0.228 4.568 4.340 -0.000 0.000 0.262 217 L C 0.652 177.568 176.870 0.077 0.000 1.165 217 L CA 0.233 55.108 54.840 0.058 0.000 0.978 217 L CB 1.037 43.130 42.059 0.058 0.000 1.337 217 L HN 0.173 nan 8.230 nan 0.000 0.563 218 G N 0.633 109.465 108.800 0.054 0.000 2.273 218 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.280 218 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.280 218 G C -0.268 174.665 174.900 0.055 0.000 1.047 218 G CA 0.249 45.379 45.100 0.049 0.000 0.869 218 G HN 0.099 nan 8.290 nan 0.000 0.502 219 L N -0.781 120.478 121.223 0.060 0.000 2.323 219 L HA 0.772 5.112 4.340 -0.000 0.000 0.265 219 L C 0.135 177.036 176.870 0.051 0.000 1.012 219 L CA -1.347 53.531 54.840 0.063 0.000 0.820 219 L CB 1.866 43.977 42.059 0.086 0.000 1.334 219 L HN 0.317 nan 8.230 nan 0.000 0.427 220 E N 1.006 121.235 120.200 0.050 0.000 2.238 220 E HA 0.393 4.743 4.350 -0.000 0.000 0.267 220 E C -0.836 175.793 176.600 0.049 0.000 0.887 220 E CA -0.809 55.617 56.400 0.044 0.000 0.769 220 E CB 1.482 31.204 29.700 0.037 0.000 1.187 220 E HN 0.339 nan 8.360 nan 0.000 0.416 221 K N 0.298 120.726 120.400 0.047 0.000 3.278 221 K HA -0.231 4.089 4.320 -0.000 0.000 0.270 221 K C -0.740 175.896 176.600 0.060 0.000 0.955 221 K CA 0.390 56.708 56.287 0.051 0.000 0.723 221 K CB -1.391 31.139 32.500 0.050 0.000 1.382 221 K HN 0.507 nan 8.250 nan 0.000 0.461 222 A N 0.979 123.836 122.820 0.063 0.000 2.310 222 A HA 0.632 4.952 4.320 -0.000 0.000 0.299 222 A C 0.018 177.647 177.584 0.075 0.000 1.147 222 A CA -0.266 51.814 52.037 0.073 0.000 0.818 222 A CB 1.141 20.188 19.000 0.079 0.000 1.096 222 A HN 0.198 nan 8.150 nan 0.000 0.495 223 S N 0.780 116.523 115.700 0.072 0.000 2.549 223 S HA 0.543 5.013 4.470 -0.000 0.000 0.280 223 S C -0.618 174.012 174.600 0.051 0.000 1.109 223 S CA -0.536 57.708 58.200 0.074 0.000 0.905 223 S CB 1.212 64.452 63.200 0.067 0.000 1.081 223 S HN 0.604 nan 8.310 nan 0.000 0.477 224 L N 2.449 123.696 121.223 0.041 0.000 2.380 224 L HA 0.409 4.749 4.340 -0.000 0.000 0.273 224 L C -0.432 176.390 176.870 -0.079 0.000 1.138 224 L CA -0.297 54.528 54.840 -0.024 0.000 0.832 224 L CB 0.285 42.283 42.059 -0.101 0.000 1.124 224 L HN 0.392 nan 8.230 nan 0.000 0.454 225 L N 4.926 126.107 121.223 -0.070 0.000 2.272 225 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 225 L C -0.353 176.466 176.870 -0.084 0.000 1.032 225 L CA -0.720 54.070 54.840 -0.083 0.000 0.810 225 L CB 1.666 43.664 42.059 -0.102 0.000 1.205 225 L HN 0.526 nan 8.230 nan 0.000 0.422 226 I N 1.108 121.567 120.570 -0.185 0.000 2.493 226 I HA 0.533 4.703 4.170 -0.000 0.000 0.298 226 I C -1.056 175.067 176.117 0.011 0.000 0.998 226 I CA -0.488 60.699 61.300 -0.188 0.000 1.137 226 I CB 1.591 39.236 38.000 -0.590 0.000 1.310 226 I HN 0.533 nan 8.210 nan 0.000 0.445 227 W N 5.460 126.668 121.300 -0.153 0.000 2.520 227 W HA 0.776 5.436 4.660 -0.000 0.000 0.323 227 W C -0.864 175.537 176.519 -0.196 0.000 1.062 227 W CA -0.342 56.827 57.345 -0.294 0.000 1.215 227 W CB 1.707 30.946 29.460 -0.369 0.000 1.340 227 W HN 0.853 nan 8.180 nan 0.000 0.516 228 T N 2.826 116.879 114.554 -0.835 0.000 2.956 228 T HA 0.257 4.607 4.350 -0.000 0.000 0.312 228 T C 0.615 174.714 174.700 -1.002 0.000 1.151 228 T CA 0.049 61.682 62.100 -0.778 0.000 1.024 228 T CB 1.253 69.915 68.868 -0.343 0.000 1.140 228 T HN 0.497 nan 8.240 nan 0.000 0.473 229 T N -0.372 113.658 114.554 -0.873 0.000 3.107 229 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 229 T C 0.759 175.259 174.700 -0.333 0.000 1.096 229 T CA 0.586 62.333 62.100 -0.588 0.000 1.012 229 T CB -0.337 68.269 68.868 -0.438 0.000 0.977 229 T HN 0.778 nan 8.240 nan 0.000 0.527 230 T N -0.685 113.638 114.554 -0.385 0.000 3.305 230 T HA 0.463 4.813 4.350 -0.000 0.000 0.348 230 T C -2.478 171.924 174.700 -0.496 0.000 1.394 230 T CA -1.471 60.376 62.100 -0.421 0.000 1.549 230 T CB 1.398 69.838 68.868 -0.714 0.000 0.962 230 T HN -0.159 nan 8.240 nan 0.000 0.609 231 P HA -0.130 nan 4.420 nan 0.000 0.217 231 P C 1.741 178.963 177.300 -0.129 0.000 1.148 231 P CA 1.118 64.128 63.100 -0.150 0.000 0.834 231 P CB -0.192 31.480 31.700 -0.047 0.000 0.783 232 W N 0.076 121.270 121.300 -0.177 0.000 2.538 232 W HA -0.036 4.624 4.660 -0.000 0.000 0.254 232 W C 0.760 177.141 176.519 -0.229 0.000 1.249 232 W CA 1.584 58.797 57.345 -0.219 0.000 1.253 232 W CB -2.324 27.038 29.460 -0.164 0.000 1.130 232 W HN 0.092 nan 8.180 nan 0.000 0.618 233 T N -1.142 112.949 114.554 -0.771 0.000 3.088 233 T HA 0.014 4.364 4.350 -0.000 0.000 0.259 233 T C 1.900 176.611 174.700 0.017 0.000 1.122 233 T CA 0.467 62.131 62.100 -0.727 0.000 1.095 233 T CB -0.680 67.515 68.868 -1.122 0.000 0.930 233 T HN 0.171 nan 8.240 nan 0.000 0.508 234 L N 0.949 122.151 121.223 -0.034 0.000 2.081 234 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 234 L C -0.473 176.577 176.870 0.300 0.000 1.080 234 L CA 1.288 56.127 54.840 -0.002 0.000 0.754 234 L CB -1.523 40.570 42.059 0.056 0.000 0.893 234 L HN 0.244 nan 8.230 nan 0.000 0.433 235 P HA -0.119 nan 4.420 nan 0.000 0.222 235 P C 1.283 178.811 177.300 0.380 0.000 1.147 235 P CA 1.436 64.790 63.100 0.424 0.000 0.790 235 P CB -0.098 31.795 31.700 0.322 0.000 0.780 236 G N -1.327 107.725 108.800 0.420 0.000 3.088 236 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 236 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 236 G C 0.451 175.579 174.900 0.380 0.000 1.173 236 G CA -0.175 45.162 45.100 0.395 0.000 0.779 236 G HN 0.262 nan 8.290 nan 0.000 0.540 237 N N 0.250 119.234 118.700 0.473 0.000 2.412 237 N HA 0.172 4.912 4.740 -0.000 0.000 0.254 237 N C 1.163 176.889 175.510 0.361 0.000 1.232 237 N CA 0.741 54.101 53.050 0.518 0.000 0.880 237 N CB 1.248 40.050 38.487 0.525 0.000 1.076 237 N HN 0.058 nan 8.380 nan 0.000 0.458 238 V N -0.346 119.691 119.914 0.205 0.000 3.426 238 V HA 0.718 4.838 4.120 -0.000 0.000 0.279 238 V C 0.213 176.234 176.094 -0.122 0.000 1.544 238 V CA 0.430 62.660 62.300 -0.116 0.000 1.017 238 V CB -0.730 30.981 31.823 -0.186 0.000 0.821 238 V HN 0.711 nan 8.190 nan 0.000 0.432 239 A N -0.032 122.866 122.820 0.131 0.000 2.540 239 A HA 0.959 5.279 4.320 -0.000 0.000 0.291 239 A C -1.019 176.729 177.584 0.273 0.000 1.083 239 A CA -0.184 51.910 52.037 0.093 0.000 0.650 239 A CB 1.023 19.861 19.000 -0.270 0.000 1.292 239 A HN 1.689 nan 8.150 nan 0.000 0.435 240 A N -0.025 122.912 122.820 0.195 0.000 2.335 240 A HA 0.828 5.148 4.320 -0.000 0.000 0.304 240 A C -0.048 177.513 177.584 -0.039 0.000 1.118 240 A CA 0.194 52.259 52.037 0.046 0.000 0.757 240 A CB 0.795 19.710 19.000 -0.141 0.000 1.188 240 A HN 2.414 nan 8.150 nan 0.000 0.460 241 A N 1.877 124.665 122.820 -0.053 0.000 2.306 241 A HA 0.759 5.079 4.320 -0.000 0.000 0.314 241 A C 0.176 177.704 177.584 -0.094 0.000 1.164 241 A CA -0.028 51.949 52.037 -0.099 0.000 0.822 241 A CB 0.562 19.494 19.000 -0.113 0.000 1.130 241 A HN 2.147 nan 8.150 nan 0.000 0.496 242 V N 0.196 120.028 119.914 -0.137 0.000 3.040 242 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 242 V C -0.375 175.666 176.094 -0.088 0.000 1.115 242 V CA -0.837 61.404 62.300 -0.099 0.000 0.998 242 V CB 1.312 32.881 31.823 -0.424 0.000 1.042 242 V HN 1.006 nan 8.190 nan 0.000 0.433 243 H N 4.286 123.310 119.070 -0.077 0.000 2.620 243 H HA 0.466 5.022 4.556 -0.000 0.000 0.313 243 H C -1.675 173.558 175.328 -0.157 0.000 1.075 243 H CA -1.459 54.387 56.048 -0.337 0.000 1.397 243 H CB 2.181 31.283 29.762 -1.101 0.000 1.446 243 H HN 0.568 nan 8.280 nan 0.000 0.493 244 P HA -0.190 nan 4.420 nan 0.000 0.219 244 P C 0.268 177.687 177.300 0.199 0.000 1.146 244 P CA 1.414 64.543 63.100 0.049 0.000 0.808 244 P CB 0.395 32.075 31.700 -0.034 0.000 0.779 245 E N -2.118 118.296 120.200 0.357 0.000 2.452 245 E HA 0.047 4.397 4.350 -0.000 0.000 0.197 245 E C 0.525 177.284 176.600 0.265 0.000 1.022 245 E CA -0.231 56.321 56.400 0.254 0.000 0.890 245 E CB -0.091 29.739 29.700 0.216 0.000 0.918 245 E HN 0.416 nan 8.360 nan 0.000 0.496 246 Y N 1.040 121.430 120.300 0.149 0.000 2.314 246 Y HA 0.118 4.668 4.550 -0.000 0.000 0.334 246 Y C 0.786 176.705 175.900 0.031 0.000 1.266 246 Y CA -0.614 57.462 58.100 -0.040 0.000 1.391 246 Y CB 0.829 39.166 38.460 -0.206 0.000 1.306 246 Y HN -0.215 nan 8.280 nan 0.000 0.558 247 T N 2.095 116.690 114.554 0.069 0.000 2.767 247 T HA 0.291 4.640 4.350 -0.000 0.000 0.288 247 T C -1.040 173.612 174.700 -0.080 0.000 0.963 247 T CA -0.382 61.763 62.100 0.074 0.000 1.019 247 T CB 0.026 68.895 68.868 0.001 0.000 0.923 247 T HN 0.260 nan 8.240 nan 0.000 0.468 248 Y N 1.060 121.498 120.300 0.230 0.000 2.534 248 Y HA 0.704 5.253 4.550 -0.000 0.000 0.329 248 Y C 0.357 176.309 175.900 0.087 0.000 1.154 248 Y CA -0.996 57.270 58.100 0.276 0.000 1.192 248 Y CB 1.557 40.278 38.460 0.436 0.000 1.275 248 Y HN 0.755 nan 8.280 nan 0.000 0.491 249 A N 0.603 123.542 122.820 0.199 0.000 2.539 249 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 249 A C -1.593 175.945 177.584 -0.077 0.000 1.073 249 A CA -0.650 51.236 52.037 -0.251 0.000 0.700 249 A CB 0.947 19.610 19.000 -0.562 0.000 1.296 249 A HN 0.855 nan 8.150 nan 0.000 0.405 250 A N 0.895 123.571 122.820 -0.241 0.000 2.260 250 A HA 0.749 5.069 4.320 -0.000 0.000 0.314 250 A C -1.094 176.355 177.584 -0.224 0.000 1.257 250 A CA -0.218 51.819 52.037 -0.001 0.000 0.871 250 A CB -0.199 18.870 19.000 0.115 0.000 1.166 250 A HN 0.650 nan 8.150 nan 0.000 0.522 251 F N 0.553 120.507 119.950 0.007 0.000 2.480 251 F HA 0.500 5.027 4.527 -0.000 0.000 0.329 251 F C 0.508 176.305 175.800 -0.005 0.000 1.091 251 F CA -0.488 57.503 58.000 -0.015 0.000 0.972 251 F CB 2.124 41.105 39.000 -0.033 0.000 1.150 251 F HN 0.574 nan 8.300 nan 0.000 0.467 252 Q N 2.230 122.130 119.800 0.166 0.000 2.322 252 Q HA 0.534 4.874 4.340 -0.000 0.000 0.256 252 Q C -1.475 174.597 176.000 0.120 0.000 0.960 252 Q CA -0.190 55.679 55.803 0.110 0.000 0.934 252 Q CB 1.105 29.882 28.738 0.065 0.000 1.200 252 Q HN 0.500 nan 8.270 nan 0.000 0.435 253 V N 5.391 125.370 119.914 0.108 0.000 2.305 253 V HA 0.671 4.791 4.120 -0.000 0.000 0.275 253 V C 0.842 176.995 176.094 0.097 0.000 1.020 253 V CA 0.132 62.497 62.300 0.108 0.000 0.811 253 V CB 0.318 32.215 31.823 0.125 0.000 1.031 253 V HN 1.028 nan 8.190 nan 0.000 0.439 254 G N 5.391 114.236 108.800 0.076 0.000 2.583 254 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.292 254 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.292 254 G C 0.430 175.365 174.900 0.059 0.000 1.203 254 G CA 0.647 45.785 45.100 0.063 0.000 0.987 254 G HN 0.957 nan 8.290 nan 0.000 0.554 255 D N 1.935 122.370 120.400 0.058 0.000 2.336 255 D HA 0.252 4.892 4.640 -0.000 0.000 0.228 255 D C 0.804 177.138 176.300 0.058 0.000 1.120 255 D CA 1.034 55.065 54.000 0.052 0.000 0.839 255 D CB -0.186 40.641 40.800 0.045 0.000 0.932 255 D HN 1.007 nan 8.370 nan 0.000 0.509 256 E N -0.948 119.294 120.200 0.070 0.000 2.359 256 E HA 0.680 5.030 4.350 -0.000 0.000 0.266 256 E C -1.385 175.259 176.600 0.073 0.000 0.920 256 E CA -1.593 54.849 56.400 0.070 0.000 0.788 256 E CB 1.774 31.520 29.700 0.078 0.000 1.279 256 E HN -0.028 nan 8.360 nan 0.000 0.438 257 A N 2.556 125.419 122.820 0.073 0.000 2.288 257 A HA 0.580 4.900 4.320 -0.000 0.000 0.320 257 A C -0.788 176.848 177.584 0.086 0.000 1.217 257 A CA -0.779 51.311 52.037 0.088 0.000 0.840 257 A CB 0.392 19.445 19.000 0.089 0.000 1.179 257 A HN 0.552 nan 8.150 nan 0.000 0.504 258 L N 3.354 124.639 121.223 0.102 0.000 2.341 258 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 258 L C -0.654 176.331 176.870 0.191 0.000 1.005 258 L CA -0.363 54.510 54.840 0.055 0.000 0.818 258 L CB 1.736 43.714 42.059 -0.135 0.000 1.259 258 L HN 0.589 nan 8.230 nan 0.000 0.418 259 I N 5.110 125.783 120.570 0.172 0.000 2.359 259 I HA 0.561 4.731 4.170 -0.000 0.000 0.294 259 I C -0.269 176.009 176.117 0.269 0.000 0.987 259 I CA -0.496 60.973 61.300 0.282 0.000 1.225 259 I CB 1.443 39.583 38.000 0.234 0.000 1.366 259 I HN 0.506 nan 8.210 nan 0.000 0.466 260 L N 2.334 123.803 121.223 0.410 0.000 2.999 260 L HA 0.559 4.899 4.340 -0.000 0.000 0.274 260 L C -0.654 176.460 176.870 0.405 0.000 1.044 260 L CA -1.061 54.012 54.840 0.387 0.000 0.943 260 L CB 1.456 43.612 42.059 0.162 0.000 1.522 260 L HN 0.354 nan 8.230 nan 0.000 0.400 261 E N 1.507 121.793 120.200 0.143 0.000 2.452 261 E HA -0.082 4.268 4.350 -0.000 0.000 0.261 261 E C 0.525 177.102 176.600 -0.039 0.000 0.987 261 E CA 0.397 56.621 56.400 -0.294 0.000 0.926 261 E CB 1.100 30.588 29.700 -0.353 0.000 0.934 261 E HN 0.792 nan 8.360 nan 0.000 0.452 262 E N 3.981 124.144 120.200 -0.061 0.000 2.070 262 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 262 E C 1.489 178.138 176.600 0.081 0.000 1.004 262 E CA 1.829 58.276 56.400 0.077 0.000 0.805 262 E CB -0.429 29.248 29.700 -0.039 0.000 0.744 262 E HN 0.736 nan 8.360 nan 0.000 0.451 263 G N 1.225 109.992 108.800 -0.055 0.000 2.402 263 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 263 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 263 G C 1.914 176.764 174.900 -0.084 0.000 1.162 263 G CA 0.750 45.808 45.100 -0.070 0.000 0.777 263 G HN 0.269 nan 8.290 nan 0.000 0.539 264 L N 0.853 122.011 121.223 -0.109 0.000 2.083 264 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 264 L C 3.155 179.921 176.870 -0.173 0.000 1.083 264 L CA 1.007 55.773 54.840 -0.124 0.000 0.752 264 L CB -0.581 41.417 42.059 -0.102 0.000 0.899 264 L HN 0.320 nan 8.230 nan 0.000 0.433 265 G N -0.368 108.321 108.800 -0.184 0.000 2.418 265 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 265 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 265 G C 1.750 176.286 174.900 -0.606 0.000 1.158 265 G CA 0.382 45.146 45.100 -0.561 0.000 0.771 265 G HN 0.259 nan 8.290 nan 0.000 0.545 266 R N 0.127 120.506 120.500 -0.200 0.000 2.096 266 R HA -0.007 4.333 4.340 -0.000 0.000 0.235 266 R C 2.523 178.749 176.300 -0.123 0.000 1.127 266 R CA 1.360 57.413 56.100 -0.078 0.000 0.968 266 R CB -0.214 30.116 30.300 0.049 0.000 0.861 266 R HN 0.348 nan 8.270 nan 0.000 0.440 267 K N 0.774 121.096 120.400 -0.130 0.000 2.025 267 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 267 K C 2.051 178.568 176.600 -0.138 0.000 1.049 267 K CA 1.048 57.266 56.287 -0.114 0.000 0.933 267 K CB -0.065 32.370 32.500 -0.109 0.000 0.714 267 K HN 0.023 nan 8.250 nan 0.000 0.438 268 L N 1.013 122.117 121.223 -0.200 0.000 2.072 268 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 268 L C 1.768 178.525 176.870 -0.189 0.000 1.079 268 L CA 1.532 56.241 54.840 -0.219 0.000 0.752 268 L CB -0.037 41.833 42.059 -0.316 0.000 0.906 268 L HN 0.203 nan 8.230 nan 0.000 0.436 269 L N -0.924 120.146 121.223 -0.255 0.000 2.513 269 L HA 0.426 4.766 4.340 -0.000 0.000 0.222 269 L C 0.682 177.488 176.870 -0.108 0.000 1.096 269 L CA 0.204 54.931 54.840 -0.188 0.000 0.857 269 L CB -0.399 41.454 42.059 -0.342 0.000 1.026 269 L HN 0.382 nan 8.230 nan 0.000 0.469 270 G N 0.369 109.106 108.800 -0.105 0.000 2.906 270 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 270 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 270 G C 0.146 175.040 174.900 -0.010 0.000 1.170 270 G CA -0.730 44.342 45.100 -0.045 0.000 0.775 270 G HN -0.003 nan 8.290 nan 0.000 0.630 271 E N 0.728 120.929 120.200 0.001 0.000 2.209 271 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 271 E C 2.372 178.997 176.600 0.042 0.000 0.993 271 E CA 1.481 57.897 56.400 0.027 0.000 0.819 271 E CB -0.115 29.591 29.700 0.010 0.000 0.745 271 E HN 0.910 nan 8.360 nan 0.000 0.477 272 G N 0.913 109.731 108.800 0.031 0.000 2.985 272 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.209 272 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.209 272 G C 0.494 175.425 174.900 0.052 0.000 1.165 272 G CA -0.086 45.033 45.100 0.033 0.000 0.776 272 G HN 0.047 nan 8.290 nan 0.000 0.541 273 T N 2.871 117.476 114.554 0.085 0.000 2.851 273 T HA 0.346 4.696 4.350 -0.000 0.000 0.298 273 T C -2.300 172.489 174.700 0.149 0.000 0.977 273 T CA -0.692 61.483 62.100 0.126 0.000 1.126 273 T CB 1.599 70.567 68.868 0.166 0.000 0.916 273 T HN -0.051 nan 8.240 nan 0.000 0.529 274 P HA 0.226 nan 4.420 nan 0.000 0.268 274 P C -0.932 176.374 177.300 0.008 0.000 1.204 274 P CA -0.316 62.811 63.100 0.044 0.000 0.768 274 P CB 0.448 32.168 31.700 0.032 0.000 0.842 275 V N 4.704 124.558 119.914 -0.100 0.000 2.435 275 V HA 0.201 4.321 4.120 -0.000 0.000 0.290 275 V C 1.308 177.282 176.094 -0.199 0.000 1.030 275 V CA -0.206 61.928 62.300 -0.277 0.000 0.881 275 V CB 1.425 33.027 31.823 -0.368 0.000 0.983 275 V HN 0.506 nan 8.190 nan 0.000 0.445 276 L N 2.806 123.902 121.223 -0.211 0.000 2.316 276 L HA 0.366 4.706 4.340 -0.000 0.000 0.207 276 L C 0.725 177.497 176.870 -0.164 0.000 1.070 276 L CA 0.741 55.502 54.840 -0.132 0.000 0.820 276 L CB 0.102 42.123 42.059 -0.064 0.000 0.992 276 L HN 0.564 nan 8.230 nan 0.000 0.466 277 K N -0.621 119.610 120.400 -0.282 0.000 2.597 277 K HA 0.430 4.750 4.320 -0.000 0.000 0.282 277 K C -1.147 175.024 176.600 -0.714 0.000 0.975 277 K CA -0.517 55.538 56.287 -0.387 0.000 0.867 277 K CB 2.466 34.794 32.500 -0.286 0.000 1.465 277 K HN -0.094 nan 8.250 nan 0.000 0.417 278 T N -1.272 112.831 114.554 -0.752 0.000 2.900 278 T HA 0.851 5.201 4.350 -0.000 0.000 0.295 278 T C -0.977 173.252 174.700 -0.785 0.000 1.044 278 T CA -0.796 60.819 62.100 -0.808 0.000 0.995 278 T CB 0.719 69.370 68.868 -0.361 0.000 1.072 278 T HN 0.394 nan 8.240 nan 0.000 0.473 279 F N -1.076 118.917 119.950 0.071 0.000 2.678 279 F HA 0.754 5.281 4.527 -0.000 0.000 0.308 279 F C -3.118 172.779 175.800 0.162 0.000 1.118 279 F CA -2.817 55.237 58.000 0.090 0.000 0.959 279 F CB 0.338 39.383 39.000 0.075 0.000 1.305 279 F HN 0.422 nan 8.300 nan 0.000 0.443 280 P HA 0.217 nan 4.420 nan 0.000 0.277 280 P C 0.585 178.096 177.300 0.352 0.000 1.240 280 P CA 0.014 63.316 63.100 0.337 0.000 0.798 280 P CB 1.488 33.314 31.700 0.210 0.000 0.979 281 G N 2.300 111.363 108.800 0.437 0.000 2.505 281 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 281 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 281 G C 1.456 176.370 174.900 0.024 0.000 1.145 281 G CA 0.866 46.070 45.100 0.174 0.000 0.761 281 G HN 0.634 nan 8.290 nan 0.000 0.571 282 K N 0.889 121.337 120.400 0.079 0.000 2.127 282 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 282 K C 2.598 179.208 176.600 0.017 0.000 1.047 282 K CA 1.499 57.810 56.287 0.040 0.000 0.927 282 K CB -0.374 32.161 32.500 0.059 0.000 0.716 282 K HN 0.247 nan 8.250 nan 0.000 0.450 283 A N 0.986 123.823 122.820 0.028 0.000 2.121 283 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 283 A C 1.909 179.438 177.584 -0.093 0.000 1.154 283 A CA 0.861 52.896 52.037 -0.003 0.000 0.679 283 A CB -0.258 18.777 19.000 0.058 0.000 0.795 283 A HN 0.349 nan 8.150 nan 0.000 0.458 284 L N -0.525 120.610 121.223 -0.147 0.000 2.558 284 L HA 0.096 4.436 4.340 -0.000 0.000 0.225 284 L C 0.992 177.805 176.870 -0.096 0.000 1.128 284 L CA -0.178 54.540 54.840 -0.204 0.000 0.868 284 L CB -0.275 41.591 42.059 -0.323 0.000 1.006 284 L HN 0.442 nan 8.230 nan 0.000 0.454 285 E N 0.948 121.121 120.200 -0.045 0.000 2.480 285 E HA 0.087 4.437 4.350 -0.000 0.000 0.258 285 E C 1.162 177.772 176.600 0.015 0.000 0.984 285 E CA 0.878 57.292 56.400 0.023 0.000 0.930 285 E CB 0.329 30.068 29.700 0.065 0.000 0.936 285 E HN 0.326 nan 8.360 nan 0.000 0.466 286 G N 3.510 112.350 108.800 0.067 0.000 2.217 286 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 286 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 286 G C 0.096 174.985 174.900 -0.019 0.000 0.990 286 G CA 0.080 45.111 45.100 -0.114 0.000 0.627 286 G HN 0.574 nan 8.290 nan 0.000 0.522 287 L N 4.075 125.329 121.223 0.053 0.000 2.584 287 L HA 0.410 4.750 4.340 -0.000 0.000 0.272 287 L C -1.273 175.707 176.870 0.183 0.000 1.195 287 L CA -1.079 53.800 54.840 0.066 0.000 0.920 287 L CB 0.149 42.222 42.059 0.023 0.000 1.173 287 L HN 0.149 nan 8.230 nan 0.000 0.489 288 P HA 0.273 nan 4.420 nan 0.000 0.286 288 P C -1.833 175.544 177.300 0.128 0.000 1.261 288 P CA -0.200 62.965 63.100 0.108 0.000 0.821 288 P CB 1.192 32.918 31.700 0.044 0.000 1.013 289 Y N -2.222 118.138 120.300 0.100 0.000 2.644 289 Y HA 0.634 5.184 4.550 -0.000 0.000 0.338 289 Y C -0.783 175.074 175.900 -0.071 0.000 1.119 289 Y CA -1.263 56.861 58.100 0.040 0.000 1.060 289 Y CB 0.248 38.773 38.460 0.109 0.000 1.294 289 Y HN 0.105 nan 8.280 nan 0.000 0.472 290 T N 5.065 119.667 114.554 0.081 0.000 2.738 290 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 290 T C -2.656 171.908 174.700 -0.228 0.000 0.962 290 T CA -1.243 60.770 62.100 -0.146 0.000 0.972 290 T CB 0.770 69.576 68.868 -0.103 0.000 0.928 290 T HN 0.430 nan 8.240 nan 0.000 0.474 291 P HA 0.251 nan 4.420 nan 0.000 0.276 291 P C -1.997 174.930 177.300 -0.621 0.000 1.244 291 P CA -1.691 60.969 63.100 -0.733 0.000 0.801 291 P CB 0.873 32.028 31.700 -0.908 0.000 1.006 292 P HA -0.074 nan 4.420 nan 0.000 0.221 292 P C -0.274 176.417 177.300 -1.016 0.000 1.150 292 P CA 1.595 64.234 63.100 -0.769 0.000 0.800 292 P CB 0.001 31.233 31.700 -0.781 0.000 0.787 293 Y N -0.324 119.918 120.300 -0.096 0.000 2.628 293 Y HA 0.396 4.946 4.550 -0.000 0.000 0.354 293 Y C -2.434 173.430 175.900 -0.059 0.000 1.061 293 Y CA -2.805 55.279 58.100 -0.028 0.000 1.251 293 Y CB 0.811 39.333 38.460 0.104 0.000 1.098 293 Y HN -0.102 nan 8.280 nan 0.000 0.626 294 P HA -0.001 nan 4.420 nan 0.000 0.262 294 P C -0.397 176.957 177.300 0.090 0.000 1.182 294 P CA 0.362 63.396 63.100 -0.111 0.000 0.761 294 P CB 0.722 32.326 31.700 -0.160 0.000 0.795 295 Q N 1.520 121.465 119.800 0.241 0.000 2.359 295 Q HA 0.554 4.894 4.340 -0.000 0.000 0.275 295 Q C -0.143 175.966 176.000 0.181 0.000 1.082 295 Q CA -0.982 54.942 55.803 0.201 0.000 0.849 295 Q CB 1.863 30.732 28.738 0.218 0.000 1.377 295 Q HN 0.382 nan 8.270 nan 0.000 0.452 296 A N 1.970 124.851 122.820 0.102 0.000 3.051 296 A HA 0.219 4.539 4.320 -0.000 0.000 0.257 296 A C -0.198 177.414 177.584 0.046 0.000 1.785 296 A CA -0.185 51.895 52.037 0.072 0.000 1.420 296 A CB -0.892 18.135 19.000 0.045 0.000 1.063 296 A HN 0.366 nan 8.150 nan 0.000 0.630 297 L N 1.275 122.522 121.223 0.039 0.000 2.416 297 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 297 L C 1.672 178.521 176.870 -0.036 0.000 1.161 297 L CA 0.258 55.063 54.840 -0.059 0.000 0.845 297 L CB 0.462 42.364 42.059 -0.262 0.000 1.119 297 L HN 0.667 nan 8.230 nan 0.000 0.464 298 E N 2.574 122.754 120.200 -0.034 0.000 2.150 298 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 298 E C 0.387 176.987 176.600 -0.001 0.000 0.985 298 E CA 0.911 57.305 56.400 -0.009 0.000 0.814 298 E CB 0.088 29.785 29.700 -0.005 0.000 0.752 298 E HN 0.492 nan 8.360 nan 0.000 0.466 299 K N -0.986 119.400 120.400 -0.024 0.000 2.551 299 K HA 0.478 4.798 4.320 -0.000 0.000 0.269 299 K C -0.676 175.869 176.600 -0.092 0.000 0.949 299 K CA 0.086 56.391 56.287 0.031 0.000 0.849 299 K CB 2.132 34.691 32.500 0.098 0.000 1.411 299 K HN 0.154 nan 8.250 nan 0.000 0.432 300 G N 0.797 109.574 108.800 -0.039 0.000 2.325 300 G HA2 0.079 4.039 3.960 -0.000 0.000 0.285 300 G HA3 0.079 4.039 3.960 -0.000 0.000 0.285 300 G C -1.522 173.160 174.900 -0.363 0.000 1.303 300 G CA -0.261 44.565 45.100 -0.456 0.000 0.970 300 G HN 0.703 nan 8.290 nan 0.000 0.490 301 Y N -2.064 117.980 120.300 -0.427 0.000 3.389 301 Y HA -0.048 4.502 4.550 -0.000 0.000 0.213 301 Y C 0.496 175.923 175.900 -0.789 0.000 1.272 301 Y CA 1.341 58.985 58.100 -0.760 0.000 1.444 301 Y CB -2.688 35.376 38.460 -0.660 0.000 1.445 301 Y HN 1.511 nan 8.280 nan 0.000 0.583 302 F N -3.877 115.977 119.950 -0.159 0.000 2.650 302 F HA 0.862 5.389 4.527 -0.000 0.000 0.320 302 F C -0.447 175.462 175.800 0.181 0.000 1.091 302 F CA -2.297 55.712 58.000 0.014 0.000 0.962 302 F CB 0.601 39.572 39.000 -0.047 0.000 1.363 302 F HN -0.310 nan 8.300 nan 0.000 0.482 303 V N 2.987 123.151 119.914 0.417 0.000 2.555 303 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 303 V C 0.200 176.342 176.094 0.080 0.000 1.044 303 V CA -0.238 62.166 62.300 0.175 0.000 1.026 303 V CB 0.721 32.586 31.823 0.070 0.000 0.981 303 V HN 0.828 nan 8.190 nan 0.000 0.480 304 V N 4.062 123.889 119.914 -0.145 0.000 3.019 304 V HA 0.704 4.824 4.120 -0.000 0.000 0.317 304 V C -0.542 175.466 176.094 -0.144 0.000 1.094 304 V CA -1.074 61.021 62.300 -0.342 0.000 1.000 304 V CB 2.035 33.409 31.823 -0.749 0.000 1.060 304 V HN 0.601 nan 8.190 nan 0.000 0.443 305 L N 2.292 123.513 121.223 -0.004 0.000 2.309 305 L HA 0.928 5.268 4.340 -0.000 0.000 0.282 305 L C 0.090 176.884 176.870 -0.128 0.000 1.036 305 L CA -0.521 54.286 54.840 -0.054 0.000 0.806 305 L CB 1.615 43.681 42.059 0.012 0.000 1.220 305 L HN 1.051 nan 8.230 nan 0.000 0.429 306 A N 1.110 123.727 122.820 -0.339 0.000 2.465 306 A HA 0.404 4.723 4.320 -0.000 0.000 0.292 306 A C -0.166 176.994 177.584 -0.707 0.000 1.041 306 A CA -0.611 51.074 52.037 -0.586 0.000 0.718 306 A CB 1.167 19.528 19.000 -1.065 0.000 1.266 306 A HN 0.802 nan 8.150 nan 0.000 0.403 307 D N 0.810 120.873 120.400 -0.560 0.000 2.347 307 D HA -0.154 4.486 4.640 -0.000 0.000 0.215 307 D C 0.819 177.022 176.300 -0.160 0.000 0.976 307 D CA 1.555 55.228 54.000 -0.545 0.000 0.884 307 D CB -0.487 40.156 40.800 -0.263 0.000 0.915 307 D HN 0.749 nan 8.370 nan 0.000 0.526 308 Y N -0.384 119.907 120.300 -0.016 0.000 2.546 308 Y HA 0.310 4.860 4.550 -0.000 0.000 0.287 308 Y C 0.725 176.697 175.900 0.121 0.000 1.158 308 Y CA -0.798 57.341 58.100 0.065 0.000 1.307 308 Y CB -0.571 37.913 38.460 0.039 0.000 1.036 308 Y HN -0.284 nan 8.280 nan 0.000 0.532 309 V N 2.088 122.033 119.914 0.051 0.000 2.585 309 V HA -0.009 4.111 4.120 -0.000 0.000 0.296 309 V C 0.668 176.985 176.094 0.371 0.000 1.035 309 V CA 0.022 62.437 62.300 0.192 0.000 1.084 309 V CB 0.978 32.848 31.823 0.078 0.000 0.953 309 V HN 0.511 nan 8.190 nan 0.000 0.483 310 S N 3.559 119.465 115.700 0.343 0.000 2.616 310 S HA 0.328 4.797 4.470 -0.000 0.000 0.277 310 S C 0.488 175.238 174.600 0.251 0.000 1.234 310 S CA -0.454 57.925 58.200 0.298 0.000 1.028 310 S CB 1.314 64.622 63.200 0.180 0.000 0.988 310 S HN 0.869 nan 8.310 nan 0.000 0.522 311 Q N 1.542 121.346 119.800 0.007 0.000 2.155 311 Q HA 0.375 4.715 4.340 -0.000 0.000 0.220 311 Q C 0.117 176.006 176.000 -0.185 0.000 0.819 311 Q CA -0.392 55.255 55.803 -0.259 0.000 1.032 311 Q CB 0.299 28.511 28.738 -0.878 0.000 1.151 311 Q HN 0.551 nan 8.270 nan 0.000 0.487 312 E N 1.669 121.814 120.200 -0.092 0.000 2.251 312 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 312 E C -0.210 176.322 176.600 -0.113 0.000 0.964 312 E CA 0.956 57.300 56.400 -0.093 0.000 0.868 312 E CB 0.517 30.185 29.700 -0.053 0.000 0.828 312 E HN 0.653 nan 8.360 nan 0.000 0.481 313 D N -1.798 118.533 120.400 -0.115 0.000 2.596 313 D HA 0.480 5.120 4.640 -0.000 0.000 0.262 313 D C 0.818 176.949 176.300 -0.280 0.000 1.210 313 D CA -0.238 53.613 54.000 -0.248 0.000 0.873 313 D CB 0.972 41.600 40.800 -0.287 0.000 1.408 313 D HN 0.070 nan 8.370 nan 0.000 0.441 314 G N -0.134 108.293 108.800 -0.621 0.000 2.498 314 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.245 314 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.245 314 G C 0.626 175.517 174.900 -0.016 0.000 1.204 314 G CA 1.490 46.377 45.100 -0.355 0.000 0.933 314 G HN 1.552 nan 8.290 nan 0.000 0.574 315 T N -3.134 111.505 114.554 0.143 0.000 3.016 315 T HA 0.536 4.886 4.350 -0.000 0.000 0.271 315 T C 2.354 177.162 174.700 0.181 0.000 0.968 315 T CA 1.600 63.791 62.100 0.151 0.000 0.891 315 T CB 0.784 69.769 68.868 0.196 0.000 1.149 315 T HN 2.842 nan 8.240 nan 0.000 0.524 316 G N 1.786 110.715 108.800 0.214 0.000 2.176 316 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.253 316 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.253 316 G C -0.051 175.100 174.900 0.418 0.000 0.979 316 G CA 0.165 45.474 45.100 0.349 0.000 0.641 316 G HN 0.672 nan 8.290 nan 0.000 0.530 317 I N 0.953 121.673 120.570 0.250 0.000 2.439 317 I HA 0.500 4.670 4.170 -0.000 0.000 0.285 317 I C -0.288 175.853 176.117 0.041 0.000 1.021 317 I CA -1.092 60.270 61.300 0.103 0.000 1.091 317 I CB 2.120 40.122 38.000 0.004 0.000 1.242 317 I HN -0.130 nan 8.210 nan 0.000 0.439 318 V N 4.999 124.932 119.914 0.032 0.000 2.409 318 V HA 0.193 4.313 4.120 -0.000 0.000 0.291 318 V C -0.123 175.988 176.094 0.028 0.000 1.020 318 V CA -0.751 61.578 62.300 0.049 0.000 0.848 318 V CB 1.438 33.328 31.823 0.111 0.000 0.990 318 V HN 0.766 nan 8.190 nan 0.000 0.430 319 H N 5.188 124.212 119.070 -0.076 0.000 2.929 319 H HA 0.296 4.852 4.556 -0.000 0.000 0.317 319 H C -0.308 175.064 175.328 0.074 0.000 1.031 319 H CA 0.195 56.249 56.048 0.009 0.000 1.466 319 H CB 0.669 30.448 29.762 0.029 0.000 1.482 319 H HN 0.538 nan 8.280 nan 0.000 0.561 320 Q N 3.519 123.320 119.800 0.002 0.000 2.290 320 Q HA 0.576 4.916 4.340 -0.000 0.000 0.259 320 Q C -0.960 175.003 176.000 -0.062 0.000 0.941 320 Q CA -0.531 55.227 55.803 -0.075 0.000 0.912 320 Q CB 1.945 30.686 28.738 0.005 0.000 1.244 320 Q HN 0.809 nan 8.270 nan 0.000 0.441 321 A N 4.245 126.992 122.820 -0.121 0.000 2.499 321 A HA 0.530 4.850 4.320 -0.000 0.000 0.280 321 A C -2.098 175.459 177.584 -0.045 0.000 1.135 321 A CA -1.336 50.709 52.037 0.014 0.000 0.744 321 A CB 1.161 20.278 19.000 0.195 0.000 1.213 321 A HN 0.330 nan 8.150 nan 0.000 0.434 322 P HA -0.166 nan 4.420 nan 0.000 0.218 322 P C 1.511 178.687 177.300 -0.207 0.000 1.146 322 P CA 1.919 64.953 63.100 -0.110 0.000 0.813 322 P CB 0.326 31.975 31.700 -0.086 0.000 0.778 323 A N -2.118 120.482 122.820 -0.367 0.000 2.168 323 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 323 A C 0.969 177.997 177.584 -0.927 0.000 1.152 323 A CA 0.826 52.442 52.037 -0.703 0.000 0.716 323 A CB -1.117 17.259 19.000 -1.041 0.000 0.794 323 A HN 0.202 nan 8.150 nan 0.000 0.465 324 F N -0.847 119.046 119.950 -0.095 0.000 2.790 324 F HA 0.507 5.034 4.527 -0.000 0.000 0.371 324 F C 0.692 176.405 175.800 -0.146 0.000 1.293 324 F CA 0.135 58.053 58.000 -0.138 0.000 1.205 324 F CB 1.154 40.014 39.000 -0.233 0.000 1.047 324 F HN 0.189 nan 8.300 nan 0.000 0.510 325 G N -0.173 108.606 108.800 -0.035 0.000 2.299 325 G HA2 0.416 4.376 3.960 -0.000 0.000 0.312 325 G HA3 0.416 4.376 3.960 -0.000 0.000 0.312 325 G C 0.067 174.913 174.900 -0.090 0.000 1.654 325 G CA -0.177 44.884 45.100 -0.065 0.000 0.912 325 G HN 0.160 nan 8.290 nan 0.000 0.667 326 A N 1.231 123.993 122.820 -0.096 0.000 1.930 326 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 326 A C 1.873 179.390 177.584 -0.112 0.000 1.175 326 A CA 2.120 54.103 52.037 -0.091 0.000 0.627 326 A CB -0.277 18.675 19.000 -0.080 0.000 0.815 326 A HN 0.720 nan 8.150 nan 0.000 0.443 327 E N 0.026 120.109 120.200 -0.196 0.000 2.072 327 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 327 E C 1.505 178.036 176.600 -0.115 0.000 0.985 327 E CA 1.270 57.490 56.400 -0.299 0.000 0.801 327 E CB -0.273 28.929 29.700 -0.830 0.000 0.750 327 E HN 0.608 nan 8.360 nan 0.000 0.452 328 D N 1.197 121.542 120.400 -0.092 0.000 2.104 328 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 328 D C 1.963 178.262 176.300 -0.002 0.000 0.994 328 D CA 0.699 54.697 54.000 -0.004 0.000 0.830 328 D CB -0.284 40.489 40.800 -0.046 0.000 0.959 328 D HN 0.062 nan 8.370 nan 0.000 0.452 329 L N 0.558 121.760 121.223 -0.035 0.000 2.083 329 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 329 L C 1.973 178.844 176.870 0.002 0.000 1.083 329 L CA 1.526 56.349 54.840 -0.029 0.000 0.752 329 L CB -0.059 41.970 42.059 -0.050 0.000 0.899 329 L HN 0.016 nan 8.230 nan 0.000 0.433 330 E N -1.034 119.172 120.200 0.009 0.000 2.106 330 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 330 E C 1.966 178.617 176.600 0.086 0.000 0.984 330 E CA 1.675 58.096 56.400 0.035 0.000 0.806 330 E CB -0.035 29.682 29.700 0.029 0.000 0.750 330 E HN 0.503 nan 8.360 nan 0.000 0.458 331 T N 0.826 115.459 114.554 0.132 0.000 2.821 331 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 331 T C 1.970 176.791 174.700 0.202 0.000 1.046 331 T CA 1.071 63.293 62.100 0.203 0.000 1.139 331 T CB -0.166 68.841 68.868 0.231 0.000 0.871 331 T HN 0.230 nan 8.240 nan 0.000 0.454 332 A N 1.935 124.815 122.820 0.100 0.000 1.883 332 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 332 A C 2.295 179.934 177.584 0.092 0.000 1.186 332 A CA 1.835 53.910 52.037 0.064 0.000 0.624 332 A CB -0.631 18.369 19.000 0.000 0.000 0.822 332 A HN 0.417 nan 8.150 nan 0.000 0.444 333 R N -0.302 120.235 120.500 0.062 0.000 2.083 333 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 333 R C 1.947 178.274 176.300 0.045 0.000 1.137 333 R CA 1.964 58.089 56.100 0.041 0.000 0.951 333 R CB -0.553 29.760 30.300 0.020 0.000 0.851 333 R HN 0.296 nan 8.270 nan 0.000 0.434 334 V N 0.226 120.173 119.914 0.055 0.000 2.392 334 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 334 V C 1.404 177.424 176.094 -0.123 0.000 1.059 334 V CA 1.740 64.015 62.300 -0.041 0.000 1.051 334 V CB -0.501 31.292 31.823 -0.049 0.000 0.658 334 V HN 0.395 nan 8.190 nan 0.000 0.455 335 Y N -0.099 120.227 120.300 0.043 0.000 2.468 335 Y HA 0.414 4.964 4.550 -0.000 0.000 0.268 335 Y C 1.785 177.733 175.900 0.079 0.000 1.177 335 Y CA 0.398 58.552 58.100 0.089 0.000 1.265 335 Y CB 0.037 38.575 38.460 0.130 0.000 1.103 335 Y HN 0.320 nan 8.280 nan 0.000 0.522 336 G N 1.161 110.043 108.800 0.138 0.000 2.249 336 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 336 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 336 G C -0.093 174.854 174.900 0.078 0.000 1.036 336 G CA 0.113 45.264 45.100 0.086 0.000 0.824 336 G HN 0.296 nan 8.290 nan 0.000 0.504 337 L N -0.294 120.967 121.223 0.062 0.000 2.399 337 L HA 0.480 4.820 4.340 -0.000 0.000 0.265 337 L C -1.628 175.221 176.870 -0.035 0.000 1.089 337 L CA -2.391 52.440 54.840 -0.016 0.000 0.802 337 L CB 0.721 42.724 42.059 -0.094 0.000 1.180 337 L HN -0.109 nan 8.230 nan 0.000 0.454 338 P HA 0.078 nan 4.420 nan 0.000 0.268 338 P C -0.744 176.523 177.300 -0.055 0.000 1.205 338 P CA -0.032 63.035 63.100 -0.055 0.000 0.771 338 P CB 0.365 32.023 31.700 -0.069 0.000 0.858 339 L N 3.508 124.704 121.223 -0.043 0.000 2.389 339 L HA 0.170 4.510 4.340 -0.000 0.000 0.265 339 L C 0.358 177.197 176.870 -0.053 0.000 1.167 339 L CA -0.864 53.945 54.840 -0.051 0.000 1.045 339 L CB -0.232 41.799 42.059 -0.046 0.000 1.351 339 L HN 0.301 nan 8.230 nan 0.000 0.419 340 L N 3.924 125.117 121.223 -0.051 0.000 2.600 340 L HA 0.055 4.394 4.340 -0.000 0.000 0.278 340 L C 0.675 177.516 176.870 -0.048 0.000 1.139 340 L CA 0.486 55.308 54.840 -0.029 0.000 0.933 340 L CB 0.031 42.092 42.059 0.003 0.000 1.266 340 L HN 0.357 nan 8.230 nan 0.000 0.471 341 K N 3.350 123.727 120.400 -0.038 0.000 2.416 341 K HA 0.106 4.426 4.320 -0.000 0.000 0.283 341 K C 0.255 176.852 176.600 -0.005 0.000 1.037 341 K CA 0.447 56.704 56.287 -0.051 0.000 0.995 341 K CB 0.618 33.103 32.500 -0.024 0.000 0.938 341 K HN 0.800 nan 8.250 nan 0.000 0.475 342 T N 1.869 116.406 114.554 -0.028 0.000 2.964 342 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 342 T C -0.473 174.351 174.700 0.208 0.000 0.982 342 T CA -0.210 61.961 62.100 0.119 0.000 0.959 342 T CB 0.668 69.652 68.868 0.194 0.000 1.141 342 T HN 0.383 nan 8.240 nan 0.000 0.494 343 V N 2.933 122.932 119.914 0.142 0.000 2.925 343 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 343 V C -1.735 174.417 176.094 0.096 0.000 1.104 343 V CA -1.060 61.353 62.300 0.189 0.000 0.954 343 V CB 2.364 34.378 31.823 0.318 0.000 1.022 343 V HN 0.447 nan 8.190 nan 0.000 0.427 344 D N 2.648 123.107 120.400 0.098 0.000 2.487 344 D HA 0.308 4.948 4.640 -0.000 0.000 0.262 344 D C 0.623 176.962 176.300 0.065 0.000 1.130 344 D CA -0.369 53.672 54.000 0.068 0.000 1.038 344 D CB 0.839 41.679 40.800 0.067 0.000 1.142 344 D HN 0.574 nan 8.370 nan 0.000 0.575 345 E N -1.046 119.184 120.200 0.050 0.000 2.333 345 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 345 E C 0.559 177.198 176.600 0.065 0.000 1.007 345 E CA 0.878 57.306 56.400 0.046 0.000 0.845 345 E CB -0.002 29.717 29.700 0.032 0.000 0.766 345 E HN 0.431 nan 8.360 nan 0.000 0.507 346 E N -0.662 119.588 120.200 0.083 0.000 2.479 346 E HA 0.110 4.460 4.350 -0.000 0.000 0.193 346 E C 0.907 177.631 176.600 0.206 0.000 1.049 346 E CA 0.445 56.910 56.400 0.109 0.000 0.870 346 E CB 0.735 30.484 29.700 0.083 0.000 0.944 346 E HN 0.292 nan 8.360 nan 0.000 0.492 347 G N 1.082 109.989 108.800 0.177 0.000 2.143 347 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 347 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 347 G C 0.020 175.074 174.900 0.256 0.000 0.991 347 G CA 0.177 45.406 45.100 0.214 0.000 0.689 347 G HN 0.209 nan 8.290 nan 0.000 0.522 348 K N 0.125 120.651 120.400 0.211 0.000 2.130 348 K HA 0.618 4.938 4.320 -0.000 0.000 0.268 348 K C 0.968 177.665 176.600 0.163 0.000 0.983 348 K CA -0.833 55.567 56.287 0.188 0.000 0.893 348 K CB 1.344 33.940 32.500 0.161 0.000 1.066 348 K HN 0.133 nan 8.250 nan 0.000 0.450 349 L N 3.568 124.893 121.223 0.169 0.000 2.452 349 L HA 0.119 4.459 4.340 -0.000 0.000 0.267 349 L C 0.989 177.959 176.870 0.167 0.000 1.188 349 L CA 0.025 54.986 54.840 0.202 0.000 0.821 349 L CB 0.293 42.496 42.059 0.240 0.000 1.102 349 L HN 0.623 nan 8.230 nan 0.000 0.470 350 L N 2.622 123.942 121.223 0.162 0.000 2.766 350 L HA 0.172 4.512 4.340 -0.000 0.000 0.242 350 L C -0.048 176.888 176.870 0.111 0.000 1.136 350 L CA -0.086 54.824 54.840 0.117 0.000 0.933 350 L CB 0.768 42.883 42.059 0.093 0.000 1.241 350 L HN 0.473 nan 8.230 nan 0.000 0.522 351 V N -4.357 115.643 119.914 0.144 0.000 2.769 351 V HA 0.470 4.590 4.120 -0.000 0.000 0.312 351 V C -0.111 176.034 176.094 0.085 0.000 1.061 351 V CA -1.028 61.345 62.300 0.121 0.000 0.931 351 V CB 1.908 33.825 31.823 0.156 0.000 1.010 351 V HN 0.029 nan 8.190 nan 0.000 0.433 352 E N 3.960 124.175 120.200 0.026 0.000 2.398 352 E HA 0.203 4.553 4.350 -0.000 0.000 0.263 352 E C -1.955 174.540 176.600 -0.176 0.000 1.046 352 E CA -1.248 55.105 56.400 -0.078 0.000 0.908 352 E CB 1.043 30.714 29.700 -0.048 0.000 0.963 352 E HN 0.701 nan 8.360 nan 0.000 0.431 353 P HA 0.098 nan 4.420 nan 0.000 0.249 353 P C -0.510 176.308 177.300 -0.803 0.000 1.583 353 P CA 0.265 62.989 63.100 -0.626 0.000 0.988 353 P CB -0.156 31.151 31.700 -0.654 0.000 1.530 354 F N -0.466 119.453 119.950 -0.051 0.000 2.764 354 F HA 0.322 4.849 4.527 -0.000 0.000 0.310 354 F C 0.910 176.713 175.800 0.004 0.000 1.124 354 F CA -0.767 57.210 58.000 -0.040 0.000 1.252 354 F CB 0.562 39.517 39.000 -0.074 0.000 1.010 354 F HN -0.328 nan 8.300 nan 0.000 0.518 355 K N 0.849 121.309 120.400 0.101 0.000 2.472 355 K HA 0.295 4.615 4.320 -0.000 0.000 0.280 355 K C 1.195 177.853 176.600 0.097 0.000 1.028 355 K CA 1.017 57.363 56.287 0.098 0.000 1.045 355 K CB 0.372 32.905 32.500 0.055 0.000 0.902 355 K HN 0.485 nan 8.250 nan 0.000 0.478 356 G N 2.284 111.148 108.800 0.105 0.000 2.195 356 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 356 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 356 G C 0.054 175.018 174.900 0.107 0.000 0.984 356 G CA -0.380 44.775 45.100 0.092 0.000 0.633 356 G HN 0.459 nan 8.290 nan 0.000 0.525 357 L N 0.609 121.911 121.223 0.131 0.000 2.312 357 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 357 L C 0.948 177.895 176.870 0.128 0.000 1.070 357 L CA -1.330 53.583 54.840 0.122 0.000 0.805 357 L CB 0.739 42.874 42.059 0.127 0.000 1.174 357 L HN 0.176 nan 8.230 nan 0.000 0.434 358 Y N 3.054 123.332 120.300 -0.037 0.000 2.597 358 Y HA -0.116 4.434 4.550 -0.000 0.000 0.336 358 Y C 0.997 176.791 175.900 -0.177 0.000 1.216 358 Y CA -0.556 57.495 58.100 -0.080 0.000 1.463 358 Y CB 0.564 38.941 38.460 -0.139 0.000 1.303 358 Y HN 0.486 nan 8.280 nan 0.000 0.576 359 F N 3.477 122.941 119.950 -0.811 0.000 2.202 359 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 359 F C 1.680 176.928 175.800 -0.919 0.000 1.082 359 F CA 1.474 58.936 58.000 -0.898 0.000 1.313 359 F CB -0.495 37.666 39.000 -1.398 0.000 1.024 359 F HN 0.472 nan 8.300 nan 0.000 0.495 360 R N 0.495 119.802 120.500 -1.989 0.000 2.115 360 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 360 R C 2.254 178.236 176.300 -0.531 0.000 1.111 360 R CA 1.427 56.804 56.100 -1.203 0.000 0.976 360 R CB -0.503 29.179 30.300 -1.029 0.000 0.870 360 R HN 0.566 nan 8.270 nan 0.000 0.445 361 E N 0.899 120.879 120.200 -0.367 0.000 2.072 361 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 361 E C 1.910 178.396 176.600 -0.190 0.000 0.982 361 E CA 0.946 57.246 56.400 -0.166 0.000 0.803 361 E CB 0.005 29.679 29.700 -0.043 0.000 0.755 361 E HN 0.307 nan 8.360 nan 0.000 0.453 362 A N 0.959 123.627 122.820 -0.254 0.000 1.972 362 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 362 A C 1.956 179.324 177.584 -0.360 0.000 1.169 362 A CA 1.728 53.549 52.037 -0.360 0.000 0.635 362 A CB -0.836 17.943 19.000 -0.369 0.000 0.810 362 A HN 0.354 nan 8.150 nan 0.000 0.446 363 N N -0.340 118.213 118.700 -0.246 0.000 2.084 363 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 363 N C 1.888 177.335 175.510 -0.105 0.000 1.030 363 N CA 1.772 54.760 53.050 -0.105 0.000 0.849 363 N CB -0.223 38.227 38.487 -0.062 0.000 1.012 363 N HN 0.510 nan 8.380 nan 0.000 0.423 364 R N -0.270 120.158 120.500 -0.119 0.000 2.075 364 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 364 R C 2.205 178.476 176.300 -0.047 0.000 1.126 364 R CA 1.243 57.302 56.100 -0.069 0.000 0.963 364 R CB -0.360 29.901 30.300 -0.065 0.000 0.858 364 R HN 0.253 nan 8.270 nan 0.000 0.435 365 A N 1.180 123.954 122.820 -0.076 0.000 1.898 365 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 365 A C 2.140 179.738 177.584 0.022 0.000 1.181 365 A CA 1.132 53.167 52.037 -0.003 0.000 0.620 365 A CB -0.425 18.594 19.000 0.033 0.000 0.819 365 A HN 0.171 nan 8.150 nan 0.000 0.442 366 I N -0.360 120.128 120.570 -0.137 0.000 2.179 366 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 366 I C 2.393 178.568 176.117 0.097 0.000 1.088 366 I CA 1.129 62.416 61.300 -0.022 0.000 1.357 366 I CB -0.289 37.603 38.000 -0.180 0.000 1.051 366 I HN 0.304 nan 8.210 nan 0.000 0.409 367 L N 0.067 121.312 121.223 0.037 0.000 2.042 367 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 367 L C 2.778 179.689 176.870 0.068 0.000 1.076 367 L CA 1.503 56.373 54.840 0.050 0.000 0.749 367 L CB -0.581 41.490 42.059 0.021 0.000 0.893 367 L HN 0.185 nan 8.230 nan 0.000 0.432 368 R N -0.385 120.154 120.500 0.065 0.000 2.092 368 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 368 R C 2.020 178.381 176.300 0.102 0.000 1.119 368 R CA 1.583 57.727 56.100 0.072 0.000 0.970 368 R CB -0.528 29.810 30.300 0.062 0.000 0.864 368 R HN 0.497 nan 8.270 nan 0.000 0.440 369 D N 1.125 121.619 120.400 0.156 0.000 2.084 369 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 369 D C 1.987 178.387 176.300 0.167 0.000 0.990 369 D CA 1.091 55.212 54.000 0.203 0.000 0.826 369 D CB 0.098 41.119 40.800 0.369 0.000 0.971 369 D HN 0.152 nan 8.370 nan 0.000 0.453 370 L N 0.451 121.779 121.223 0.175 0.000 2.042 370 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 370 L C 3.074 179.997 176.870 0.089 0.000 1.076 370 L CA 0.978 55.889 54.840 0.118 0.000 0.749 370 L CB -0.508 41.623 42.059 0.121 0.000 0.893 370 L HN 0.059 nan 8.230 nan 0.000 0.432 371 R N 0.294 120.844 120.500 0.084 0.000 2.070 371 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 371 R C 2.256 178.590 176.300 0.056 0.000 1.137 371 R CA 1.683 57.821 56.100 0.063 0.000 0.945 371 R CB -0.570 29.760 30.300 0.050 0.000 0.845 371 R HN 0.393 nan 8.270 nan 0.000 0.430 372 G N 0.300 109.136 108.800 0.059 0.000 2.432 372 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 372 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 372 G C 1.283 176.211 174.900 0.046 0.000 1.135 372 G CA 0.393 45.522 45.100 0.050 0.000 0.767 372 G HN 0.345 nan 8.290 nan 0.000 0.550 373 R N -0.174 120.357 120.500 0.052 0.000 2.310 373 R HA 0.257 4.597 4.340 -0.000 0.000 0.202 373 R C 1.680 178.003 176.300 0.039 0.000 0.933 373 R CA 0.428 56.551 56.100 0.038 0.000 1.054 373 R CB 0.155 30.472 30.300 0.029 0.000 0.985 373 R HN 0.330 nan 8.270 nan 0.000 0.489 374 G N 0.913 109.743 108.800 0.050 0.000 2.147 374 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 374 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 374 G C 0.493 175.441 174.900 0.080 0.000 1.005 374 G CA -0.012 45.124 45.100 0.060 0.000 0.713 374 G HN 0.321 nan 8.290 nan 0.000 0.515 375 L N -0.989 120.281 121.223 0.078 0.000 2.585 375 L HA 0.400 4.740 4.340 -0.000 0.000 0.226 375 L C 1.050 178.002 176.870 0.137 0.000 1.113 375 L CA -0.242 54.655 54.840 0.096 0.000 0.876 375 L CB 0.285 42.377 42.059 0.053 0.000 1.072 375 L HN 0.260 nan 8.230 nan 0.000 0.468 376 L N -0.442 120.860 121.223 0.130 0.000 2.261 376 L HA 0.165 4.504 4.340 -0.000 0.000 0.289 376 L C 0.531 177.514 176.870 0.189 0.000 1.059 376 L CA 0.082 55.012 54.840 0.151 0.000 0.816 376 L CB 0.654 42.773 42.059 0.100 0.000 1.191 376 L HN -0.053 nan 8.230 nan 0.000 0.431 377 F N 5.347 125.361 119.950 0.106 0.000 2.118 377 F HA 0.137 4.664 4.527 -0.000 0.000 0.293 377 F C 0.682 176.532 175.800 0.084 0.000 1.102 377 F CA 1.226 59.277 58.000 0.086 0.000 1.247 377 F CB 0.152 39.208 39.000 0.093 0.000 1.017 377 F HN 0.578 nan 8.300 nan 0.000 0.475 378 K N -0.460 120.003 120.400 0.105 0.000 2.610 378 K HA 0.342 4.662 4.320 -0.000 0.000 0.278 378 K C -1.615 175.116 176.600 0.219 0.000 0.964 378 K CA -0.832 55.454 56.287 -0.001 0.000 0.859 378 K CB 1.285 33.647 32.500 -0.229 0.000 1.434 378 K HN 0.041 nan 8.250 nan 0.000 0.410 379 E N 0.851 121.120 120.200 0.116 0.000 2.214 379 E HA 0.270 4.620 4.350 -0.000 0.000 0.274 379 E C -1.181 175.492 176.600 0.123 0.000 0.977 379 E CA -0.888 55.584 56.400 0.120 0.000 0.827 379 E CB 1.934 31.659 29.700 0.042 0.000 1.130 379 E HN 0.414 nan 8.360 nan 0.000 0.394 380 E N 1.216 121.508 120.200 0.153 0.000 2.216 380 E HA 0.330 4.680 4.350 -0.000 0.000 0.260 380 E C -1.600 175.020 176.600 0.033 0.000 0.880 380 E CA -0.373 56.095 56.400 0.114 0.000 0.765 380 E CB 1.895 31.830 29.700 0.391 0.000 1.174 380 E HN 0.186 nan 8.360 nan 0.000 0.417 381 S N 3.296 118.866 115.700 -0.216 0.000 2.677 381 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 381 S C -1.553 172.869 174.600 -0.297 0.000 1.159 381 S CA -0.441 57.690 58.200 -0.116 0.000 1.001 381 S CB 0.333 63.501 63.200 -0.053 0.000 1.032 381 S HN 0.381 nan 8.310 nan 0.000 0.487 382 Y N 0.000 120.333 120.300 0.055 0.000 2.660 382 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 382 Y CA 0.000 58.126 58.100 0.044 0.000 1.940 382 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 382 Y HN 0.000 nan 8.280 nan 0.000 0.758