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 1wny_1_B DATA FIRST_RESID 202 DATA SEQUENCE DPSVYVRFPL KEPKKLGLEK ASLLIWTTTP WTLPGNVAAA VHPEYTYAAF DATA SEQUENCE QVGDEALILE EGLGRKLLGE GTPVLKTFPG KALEGLPYTP PYPQALEKGY DATA SEQUENCE FVVLADYVSQ EDGTGIVHQA PAFGAEDLET ARVYGLPLLK TVDEEGKLLV DATA SEQUENCE EPFKGLYFRE ANRAILRDLR GRGLLFKEES 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.297 176.300 -0.005 0.000 2.045 202 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 202 D CB 0.000 40.800 40.800 0.001 0.000 0.688 203 P HA 0.318 nan 4.420 nan 0.000 0.277 203 P C -0.050 177.224 177.300 -0.044 0.000 1.240 203 P CA -0.211 62.888 63.100 -0.001 0.000 0.798 203 P CB 1.578 33.287 31.700 0.015 0.000 0.979 204 S N 0.597 116.266 115.700 -0.052 0.000 2.632 204 S HA 0.550 5.020 4.470 0.000 0.000 0.267 204 S C 0.256 174.750 174.600 -0.178 0.000 1.276 204 S CA -0.575 57.495 58.200 -0.218 0.000 0.998 204 S CB 0.834 63.884 63.200 -0.249 0.000 0.953 204 S HN 0.559 nan 8.310 nan 0.000 0.547 205 V N -1.383 118.307 119.914 -0.373 0.000 3.049 205 V HA 0.641 4.761 4.120 0.000 0.000 0.309 205 V C -1.858 174.120 176.094 -0.193 0.000 1.148 205 V CA -1.225 60.982 62.300 -0.155 0.000 0.990 205 V CB 0.852 32.630 31.823 -0.076 0.000 1.039 205 V HN 0.888 nan 8.190 nan 0.000 0.430 206 Y N 1.772 122.191 120.300 0.198 0.000 2.335 206 Y HA 0.771 5.321 4.550 -0.000 0.000 0.339 206 Y C 0.179 176.180 175.900 0.168 0.000 0.987 206 Y CA -0.550 57.704 58.100 0.257 0.000 1.140 206 Y CB 2.033 40.746 38.460 0.422 0.000 1.173 206 Y HN 0.601 nan 8.280 nan 0.000 0.486 207 V N 4.463 124.483 119.914 0.177 0.000 2.680 207 V HA 0.518 4.638 4.120 0.000 0.000 0.309 207 V C -0.328 175.803 176.094 0.062 0.000 1.052 207 V CA -1.452 60.914 62.300 0.111 0.000 0.908 207 V CB 2.002 33.848 31.823 0.039 0.000 1.001 207 V HN 0.658 nan 8.190 nan 0.000 0.431 208 R N 2.960 123.548 120.500 0.146 0.000 2.308 208 R HA 0.483 4.823 4.340 0.000 0.000 0.305 208 R C -1.425 175.071 176.300 0.328 0.000 1.053 208 R CA -0.318 55.870 56.100 0.146 0.000 0.957 208 R CB 0.774 31.159 30.300 0.142 0.000 1.022 208 R HN 0.455 nan 8.270 nan 0.000 0.461 209 F N 4.094 124.004 119.950 -0.067 0.000 2.359 209 F HA 0.344 4.871 4.527 -0.000 0.000 0.370 209 F C -2.001 173.794 175.800 -0.009 0.000 1.077 209 F CA -3.536 54.409 58.000 -0.091 0.000 1.136 209 F CB 1.123 39.912 39.000 -0.351 0.000 1.387 209 F HN 0.239 nan 8.300 nan 0.000 0.468 210 P HA 0.042 nan 4.420 nan 0.000 0.265 210 P C 0.055 177.446 177.300 0.150 0.000 1.193 210 P CA 0.070 63.246 63.100 0.127 0.000 0.765 210 P CB 0.679 32.423 31.700 0.074 0.000 0.823 211 L N 3.618 124.916 121.223 0.125 0.000 2.456 211 L HA 0.055 4.395 4.340 0.000 0.000 0.272 211 L C 1.763 178.682 176.870 0.082 0.000 1.189 211 L CA 0.300 55.212 54.840 0.121 0.000 0.846 211 L CB 0.234 42.343 42.059 0.084 0.000 1.111 211 L HN 0.490 nan 8.230 nan 0.000 0.475 212 K N 1.094 121.537 120.400 0.071 0.000 2.228 212 K HA -0.011 4.309 4.320 0.000 0.000 0.202 212 K C -0.025 176.591 176.600 0.026 0.000 1.051 212 K CA 0.900 57.206 56.287 0.032 0.000 0.960 212 K CB 0.355 32.862 32.500 0.012 0.000 0.743 212 K HN 0.485 nan 8.250 nan 0.000 0.458 213 E N 0.250 120.469 120.200 0.031 0.000 3.651 213 E HA 0.098 4.448 4.350 0.000 0.000 0.220 213 E C -2.158 174.459 176.600 0.029 0.000 1.222 213 E CA -1.494 54.920 56.400 0.023 0.000 1.114 213 E CB 1.195 30.904 29.700 0.014 0.000 1.278 213 E HN 0.120 nan 8.360 nan 0.000 0.412 214 P HA -0.240 nan 4.420 nan 0.000 0.219 214 P C 1.270 178.594 177.300 0.040 0.000 1.146 214 P CA 1.177 64.303 63.100 0.042 0.000 0.808 214 P CB 0.296 32.025 31.700 0.048 0.000 0.779 215 K N 0.942 121.361 120.400 0.032 0.000 2.209 215 K HA -0.093 4.227 4.320 0.000 0.000 0.204 215 K C 1.880 178.498 176.600 0.030 0.000 1.048 215 K CA 1.095 57.400 56.287 0.030 0.000 0.940 215 K CB -0.441 32.072 32.500 0.023 0.000 0.729 215 K HN 0.032 nan 8.250 nan 0.000 0.451 216 K N 0.610 121.025 120.400 0.025 0.000 2.362 216 K HA 0.006 4.326 4.320 0.000 0.000 0.200 216 K C 1.371 177.991 176.600 0.033 0.000 1.046 216 K CA 0.741 57.041 56.287 0.022 0.000 0.952 216 K CB 0.036 32.543 32.500 0.011 0.000 0.753 216 K HN 0.263 nan 8.250 nan 0.000 0.466 217 L N -0.086 121.164 121.223 0.046 0.000 2.808 217 L HA 0.178 4.519 4.340 0.000 0.000 0.246 217 L C 0.500 177.425 176.870 0.091 0.000 1.153 217 L CA -0.181 54.707 54.840 0.079 0.000 0.956 217 L CB 0.478 42.588 42.059 0.084 0.000 1.270 217 L HN 0.287 nan 8.230 nan 0.000 0.528 218 G N 1.587 110.424 108.800 0.062 0.000 2.295 218 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 218 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 218 G C -0.227 174.708 174.900 0.057 0.000 1.055 218 G CA 0.357 45.489 45.100 0.053 0.000 0.922 218 G HN 0.294 nan 8.290 nan 0.000 0.503 219 L N -1.555 119.704 121.223 0.061 0.000 2.327 219 L HA 0.787 5.127 4.340 0.000 0.000 0.258 219 L C 0.097 176.999 176.870 0.053 0.000 1.024 219 L CA -1.155 53.723 54.840 0.064 0.000 0.825 219 L CB 2.087 44.198 42.059 0.087 0.000 1.386 219 L HN 0.178 nan 8.230 nan 0.000 0.417 220 E N 0.337 120.568 120.200 0.052 0.000 2.256 220 E HA 0.332 4.682 4.350 0.000 0.000 0.267 220 E C -1.153 175.478 176.600 0.052 0.000 0.892 220 E CA -0.934 55.494 56.400 0.046 0.000 0.775 220 E CB 1.879 31.603 29.700 0.039 0.000 1.207 220 E HN 0.342 nan 8.360 nan 0.000 0.420 221 K N 0.253 120.682 120.400 0.049 0.000 3.490 221 K HA -0.226 4.094 4.320 0.000 0.000 0.273 221 K C -0.837 175.801 176.600 0.064 0.000 0.916 221 K CA 0.404 56.723 56.287 0.054 0.000 0.718 221 K CB -1.390 31.142 32.500 0.052 0.000 1.477 221 K HN 0.515 nan 8.250 nan 0.000 0.452 222 A N 1.022 123.882 122.820 0.066 0.000 2.306 222 A HA 0.668 4.988 4.320 0.000 0.000 0.314 222 A C -0.055 177.576 177.584 0.079 0.000 1.164 222 A CA -0.324 51.758 52.037 0.076 0.000 0.822 222 A CB 1.269 20.318 19.000 0.081 0.000 1.130 222 A HN 0.214 nan 8.150 nan 0.000 0.496 223 S N 0.648 116.394 115.700 0.076 0.000 2.546 223 S HA 0.538 5.008 4.470 0.000 0.000 0.274 223 S C -0.663 173.967 174.600 0.051 0.000 1.121 223 S CA -0.535 57.711 58.200 0.077 0.000 0.887 223 S CB 1.200 64.444 63.200 0.074 0.000 1.094 223 S HN 0.609 nan 8.310 nan 0.000 0.474 224 L N 2.315 123.562 121.223 0.040 0.000 2.397 224 L HA 0.417 4.757 4.340 0.000 0.000 0.271 224 L C -0.591 176.224 176.870 -0.091 0.000 1.148 224 L CA -0.608 54.216 54.840 -0.028 0.000 0.825 224 L CB 0.282 42.286 42.059 -0.093 0.000 1.117 224 L HN 0.409 nan 8.230 nan 0.000 0.456 225 L N 4.739 125.904 121.223 -0.097 0.000 2.282 225 L HA 0.548 4.888 4.340 0.000 0.000 0.288 225 L C -0.366 176.430 176.870 -0.124 0.000 1.033 225 L CA -0.218 54.549 54.840 -0.120 0.000 0.807 225 L CB 1.368 43.336 42.059 -0.151 0.000 1.209 225 L HN 0.452 nan 8.230 nan 0.000 0.423 226 I N 1.530 121.970 120.570 -0.215 0.000 2.693 226 I HA 0.681 4.851 4.170 0.000 0.000 0.303 226 I C -1.438 174.685 176.117 0.011 0.000 1.025 226 I CA -0.699 60.479 61.300 -0.205 0.000 1.086 226 I CB 1.710 39.353 38.000 -0.595 0.000 1.268 226 I HN 0.684 nan 8.210 nan 0.000 0.440 227 W N 4.318 125.518 121.300 -0.166 0.000 2.587 227 W HA 0.783 5.443 4.660 0.000 0.000 0.324 227 W C -1.047 175.356 176.519 -0.195 0.000 1.040 227 W CA -0.334 56.851 57.345 -0.266 0.000 1.222 227 W CB 1.891 31.149 29.460 -0.338 0.000 1.381 227 W HN 0.860 nan 8.180 nan 0.000 0.483 228 T N 2.665 116.657 114.554 -0.936 0.000 2.923 228 T HA 0.263 4.613 4.350 0.000 0.000 0.311 228 T C 0.635 174.715 174.700 -1.033 0.000 1.183 228 T CA 0.076 61.684 62.100 -0.820 0.000 1.020 228 T CB 1.306 69.953 68.868 -0.368 0.000 1.165 228 T HN 0.475 nan 8.240 nan 0.000 0.482 229 T N -0.501 113.550 114.554 -0.838 0.000 3.060 229 T HA 0.195 4.545 4.350 0.000 0.000 0.249 229 T C 0.804 175.308 174.700 -0.326 0.000 1.079 229 T CA 0.585 62.344 62.100 -0.568 0.000 1.013 229 T CB -0.304 68.330 68.868 -0.390 0.000 0.975 229 T HN 0.755 nan 8.240 nan 0.000 0.518 230 T N -0.502 113.834 114.554 -0.363 0.000 3.317 230 T HA 0.480 4.830 4.350 0.000 0.000 0.361 230 T C -2.483 171.957 174.700 -0.433 0.000 1.499 230 T CA -1.579 60.292 62.100 -0.381 0.000 1.529 230 T CB 1.455 69.938 68.868 -0.642 0.000 0.997 230 T HN -0.166 nan 8.240 nan 0.000 0.624 231 P HA -0.093 nan 4.420 nan 0.000 0.219 231 P C 1.742 178.977 177.300 -0.109 0.000 1.146 231 P CA 0.883 63.897 63.100 -0.144 0.000 0.808 231 P CB -0.172 31.495 31.700 -0.054 0.000 0.779 232 W N 0.184 121.391 121.300 -0.154 0.000 2.538 232 W HA -0.042 4.618 4.660 0.000 0.000 0.254 232 W C 0.598 177.028 176.519 -0.148 0.000 1.249 232 W CA 1.580 58.822 57.345 -0.171 0.000 1.253 232 W CB -2.201 27.201 29.460 -0.096 0.000 1.130 232 W HN 0.097 nan 8.180 nan 0.000 0.618 233 T N -1.555 112.638 114.554 -0.602 0.000 3.107 233 T HA 0.097 4.447 4.350 0.000 0.000 0.249 233 T C 1.832 176.522 174.700 -0.017 0.000 1.096 233 T CA 0.123 61.900 62.100 -0.538 0.000 1.012 233 T CB -0.603 67.594 68.868 -1.118 0.000 0.977 233 T HN 0.155 nan 8.240 nan 0.000 0.527 234 L N 0.908 122.093 121.223 -0.063 0.000 2.079 234 L HA 0.017 4.357 4.340 0.000 0.000 0.210 234 L C -0.529 176.496 176.870 0.259 0.000 1.081 234 L CA 1.247 56.060 54.840 -0.045 0.000 0.752 234 L CB -1.421 40.660 42.059 0.038 0.000 0.896 234 L HN 0.236 nan 8.230 nan 0.000 0.433 235 P HA -0.117 nan 4.420 nan 0.000 0.225 235 P C 1.227 178.729 177.300 0.337 0.000 1.148 235 P CA 1.400 64.726 63.100 0.376 0.000 0.779 235 P CB -0.096 31.773 31.700 0.281 0.000 0.780 236 G N -1.342 107.664 108.800 0.344 0.000 3.141 236 G HA2 -0.052 3.908 3.960 0.000 0.000 0.218 236 G HA3 -0.052 3.908 3.960 0.000 0.000 0.218 236 G C 0.412 175.531 174.900 0.365 0.000 1.170 236 G CA -0.171 45.141 45.100 0.353 0.000 0.769 236 G HN 0.259 nan 8.290 nan 0.000 0.546 237 N N 0.237 119.207 118.700 0.450 0.000 2.454 237 N HA 0.185 4.925 4.740 0.000 0.000 0.254 237 N C 1.187 176.909 175.510 0.354 0.000 1.228 237 N CA 0.682 54.037 53.050 0.509 0.000 0.900 237 N CB 1.338 40.134 38.487 0.515 0.000 1.089 237 N HN 0.058 nan 8.380 nan 0.000 0.449 238 V N -0.368 119.667 119.914 0.202 0.000 3.426 238 V HA 0.721 4.841 4.120 0.000 0.000 0.279 238 V C 0.236 176.260 176.094 -0.116 0.000 1.544 238 V CA 0.496 62.736 62.300 -0.099 0.000 1.017 238 V CB -0.736 30.993 31.823 -0.157 0.000 0.821 238 V HN 0.726 nan 8.190 nan 0.000 0.432 239 A N -0.059 122.834 122.820 0.122 0.000 2.540 239 A HA 0.956 5.276 4.320 0.000 0.000 0.291 239 A C -1.027 176.720 177.584 0.272 0.000 1.083 239 A CA -0.193 51.896 52.037 0.086 0.000 0.650 239 A CB 0.979 19.817 19.000 -0.271 0.000 1.292 239 A HN 1.708 nan 8.150 nan 0.000 0.435 240 A N -0.074 122.863 122.820 0.195 0.000 2.353 240 A HA 0.832 5.152 4.320 0.000 0.000 0.299 240 A C -0.088 177.469 177.584 -0.045 0.000 1.089 240 A CA 0.208 52.279 52.037 0.057 0.000 0.736 240 A CB 0.800 19.732 19.000 -0.114 0.000 1.195 240 A HN 2.419 nan 8.150 nan 0.000 0.447 241 A N 1.905 124.682 122.820 -0.072 0.000 2.306 241 A HA 0.773 5.093 4.320 0.000 0.000 0.314 241 A C 0.156 177.662 177.584 -0.131 0.000 1.164 241 A CA -0.076 51.881 52.037 -0.132 0.000 0.822 241 A CB 0.611 19.502 19.000 -0.182 0.000 1.130 241 A HN 2.116 nan 8.150 nan 0.000 0.496 242 V N 0.091 119.912 119.914 -0.156 0.000 3.001 242 V HA 0.598 4.718 4.120 0.000 0.000 0.314 242 V C -0.309 175.742 176.094 -0.072 0.000 1.099 242 V CA -0.860 61.375 62.300 -0.107 0.000 0.989 242 V CB 1.297 32.859 31.823 -0.436 0.000 1.040 242 V HN 0.992 nan 8.190 nan 0.000 0.434 243 H N 4.235 123.284 119.070 -0.034 0.000 2.690 243 H HA 0.435 4.991 4.556 -0.000 0.000 0.314 243 H C -1.628 173.605 175.328 -0.157 0.000 1.069 243 H CA -1.331 54.531 56.048 -0.309 0.000 1.436 243 H CB 2.060 31.172 29.762 -1.083 0.000 1.462 243 H HN 0.565 nan 8.280 nan 0.000 0.511 244 P HA -0.183 nan 4.420 nan 0.000 0.219 244 P C 0.203 177.594 177.300 0.153 0.000 1.146 244 P CA 1.378 64.478 63.100 -0.000 0.000 0.808 244 P CB 0.420 32.074 31.700 -0.078 0.000 0.779 245 E N -2.470 117.922 120.200 0.321 0.000 2.460 245 E HA 0.048 4.398 4.350 0.000 0.000 0.200 245 E C 0.221 176.935 176.600 0.190 0.000 1.011 245 E CA -0.210 56.321 56.400 0.218 0.000 0.912 245 E CB -0.131 29.681 29.700 0.187 0.000 0.953 245 E HN 0.225 nan 8.360 nan 0.000 0.494 246 Y N 1.169 121.564 120.300 0.159 0.000 2.330 246 Y HA 0.174 4.724 4.550 0.000 0.000 0.341 246 Y C 0.871 176.772 175.900 0.001 0.000 1.278 246 Y CA -0.889 57.179 58.100 -0.054 0.000 1.453 246 Y CB 0.321 38.642 38.460 -0.232 0.000 1.342 246 Y HN -0.290 nan 8.280 nan 0.000 0.590 247 T N 2.401 116.988 114.554 0.055 0.000 2.744 247 T HA 0.394 4.744 4.350 0.000 0.000 0.291 247 T C -0.913 173.720 174.700 -0.112 0.000 0.957 247 T CA -0.356 61.775 62.100 0.051 0.000 1.002 247 T CB -0.210 68.659 68.868 0.000 0.000 0.919 247 T HN 0.267 nan 8.240 nan 0.000 0.468 248 Y N 1.181 121.618 120.300 0.228 0.000 2.453 248 Y HA 0.678 5.228 4.550 -0.000 0.000 0.326 248 Y C 0.425 176.410 175.900 0.141 0.000 1.186 248 Y CA -0.863 57.405 58.100 0.281 0.000 1.200 248 Y CB 1.492 40.198 38.460 0.411 0.000 1.247 248 Y HN 0.753 nan 8.280 nan 0.000 0.482 249 A N 0.731 123.688 122.820 0.229 0.000 2.556 249 A HA 0.862 5.182 4.320 0.000 0.000 0.294 249 A C -1.603 175.947 177.584 -0.058 0.000 1.091 249 A CA -0.684 51.219 52.037 -0.225 0.000 0.704 249 A CB 0.934 19.581 19.000 -0.588 0.000 1.300 249 A HN 0.826 nan 8.150 nan 0.000 0.406 250 A N 0.846 123.539 122.820 -0.212 0.000 2.260 250 A HA 0.740 5.060 4.320 0.000 0.000 0.314 250 A C -1.093 176.380 177.584 -0.184 0.000 1.257 250 A CA -0.225 51.826 52.037 0.023 0.000 0.871 250 A CB -0.236 18.841 19.000 0.128 0.000 1.166 250 A HN 0.646 nan 8.150 nan 0.000 0.522 251 F N 0.627 120.583 119.950 0.010 0.000 2.443 251 F HA 0.489 5.016 4.527 0.000 0.000 0.335 251 F C 0.545 176.344 175.800 -0.002 0.000 1.104 251 F CA -0.471 57.521 58.000 -0.013 0.000 1.013 251 F CB 2.062 41.041 39.000 -0.035 0.000 1.136 251 F HN 0.590 nan 8.300 nan 0.000 0.470 252 Q N 2.366 122.267 119.800 0.168 0.000 2.322 252 Q HA 0.514 4.854 4.340 0.000 0.000 0.256 252 Q C -1.463 174.609 176.000 0.119 0.000 0.960 252 Q CA -0.168 55.703 55.803 0.113 0.000 0.934 252 Q CB 1.041 29.820 28.738 0.068 0.000 1.200 252 Q HN 0.509 nan 8.270 nan 0.000 0.435 253 V N 5.532 125.512 119.914 0.109 0.000 2.305 253 V HA 0.648 4.768 4.120 0.000 0.000 0.275 253 V C 0.899 177.049 176.094 0.093 0.000 1.020 253 V CA 0.143 62.506 62.300 0.105 0.000 0.811 253 V CB 0.227 32.126 31.823 0.127 0.000 1.031 253 V HN 1.036 nan 8.190 nan 0.000 0.439 254 G N 5.297 114.140 108.800 0.071 0.000 2.591 254 G HA2 -0.340 3.620 3.960 0.000 0.000 0.298 254 G HA3 -0.340 3.620 3.960 0.000 0.000 0.298 254 G C 0.550 175.484 174.900 0.056 0.000 1.195 254 G CA 0.692 45.827 45.100 0.058 0.000 0.989 254 G HN 0.949 nan 8.290 nan 0.000 0.551 255 D N 2.092 122.526 120.400 0.056 0.000 2.325 255 D HA 0.218 4.859 4.640 0.000 0.000 0.225 255 D C 0.791 177.127 176.300 0.059 0.000 1.096 255 D CA 1.113 55.144 54.000 0.051 0.000 0.844 255 D CB -0.194 40.631 40.800 0.043 0.000 0.925 255 D HN 0.998 nan 8.370 nan 0.000 0.513 256 E N -0.942 119.302 120.200 0.073 0.000 2.369 256 E HA 0.660 5.010 4.350 0.000 0.000 0.270 256 E C -1.474 175.175 176.600 0.083 0.000 0.909 256 E CA -1.530 54.916 56.400 0.078 0.000 0.775 256 E CB 1.853 31.607 29.700 0.090 0.000 1.270 256 E HN -0.023 nan 8.360 nan 0.000 0.445 257 A N 3.079 125.949 122.820 0.083 0.000 2.271 257 A HA 0.568 4.888 4.320 0.000 0.000 0.317 257 A C -0.756 176.887 177.584 0.099 0.000 1.245 257 A CA -0.775 51.321 52.037 0.098 0.000 0.857 257 A CB 0.365 19.422 19.000 0.094 0.000 1.175 257 A HN 0.563 nan 8.150 nan 0.000 0.512 258 L N 3.344 124.636 121.223 0.115 0.000 2.322 258 L HA 0.537 4.877 4.340 0.000 0.000 0.281 258 L C -0.682 176.305 176.870 0.196 0.000 1.014 258 L CA -0.393 54.489 54.840 0.070 0.000 0.815 258 L CB 1.747 43.744 42.059 -0.104 0.000 1.247 258 L HN 0.586 nan 8.230 nan 0.000 0.421 259 I N 5.126 125.796 120.570 0.166 0.000 2.354 259 I HA 0.530 4.700 4.170 0.000 0.000 0.292 259 I C -0.282 175.986 176.117 0.252 0.000 0.989 259 I CA -0.446 61.017 61.300 0.271 0.000 1.188 259 I CB 1.411 39.543 38.000 0.220 0.000 1.342 259 I HN 0.494 nan 8.210 nan 0.000 0.457 260 L N 2.465 123.923 121.223 0.391 0.000 2.765 260 L HA 0.601 4.941 4.340 0.000 0.000 0.263 260 L C -0.566 176.541 176.870 0.394 0.000 1.068 260 L CA -1.050 54.005 54.840 0.359 0.000 0.903 260 L CB 1.459 43.589 42.059 0.119 0.000 1.512 260 L HN 0.338 nan 8.230 nan 0.000 0.404 261 E N 1.158 121.445 120.200 0.145 0.000 2.452 261 E HA -0.067 4.283 4.350 0.000 0.000 0.261 261 E C 0.448 177.013 176.600 -0.058 0.000 0.987 261 E CA 0.785 56.991 56.400 -0.325 0.000 0.926 261 E CB 1.577 31.026 29.700 -0.417 0.000 0.934 261 E HN 0.808 nan 8.360 nan 0.000 0.452 262 E N 3.959 124.120 120.200 -0.065 0.000 2.085 262 E HA -0.165 4.185 4.350 0.000 0.000 0.194 262 E C 1.678 178.335 176.600 0.095 0.000 0.994 262 E CA 1.731 58.196 56.400 0.108 0.000 0.801 262 E CB -0.678 29.016 29.700 -0.011 0.000 0.743 262 E HN 0.614 nan 8.360 nan 0.000 0.453 263 G N 1.018 109.785 108.800 -0.055 0.000 2.402 263 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 263 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 263 G C 1.660 176.503 174.900 -0.094 0.000 1.162 263 G CA 0.976 46.032 45.100 -0.075 0.000 0.777 263 G HN 0.257 nan 8.290 nan 0.000 0.539 264 L N 0.803 121.951 121.223 -0.125 0.000 2.093 264 L HA 0.041 4.381 4.340 0.000 0.000 0.208 264 L C 3.135 179.883 176.870 -0.204 0.000 1.085 264 L CA 0.893 55.644 54.840 -0.148 0.000 0.755 264 L CB -0.518 41.461 42.059 -0.134 0.000 0.904 264 L HN 0.323 nan 8.230 nan 0.000 0.435 265 G N -0.256 108.412 108.800 -0.220 0.000 2.402 265 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 265 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 265 G C 1.743 176.247 174.900 -0.660 0.000 1.162 265 G CA 0.334 45.050 45.100 -0.638 0.000 0.777 265 G HN 0.261 nan 8.290 nan 0.000 0.539 266 R N 0.188 120.556 120.500 -0.220 0.000 2.096 266 R HA -0.001 4.339 4.340 0.000 0.000 0.235 266 R C 2.512 178.732 176.300 -0.135 0.000 1.127 266 R CA 1.351 57.395 56.100 -0.092 0.000 0.968 266 R CB -0.214 30.115 30.300 0.048 0.000 0.861 266 R HN 0.357 nan 8.270 nan 0.000 0.440 267 K N 0.866 121.181 120.400 -0.142 0.000 2.025 267 K HA -0.150 4.170 4.320 0.000 0.000 0.207 267 K C 2.059 178.570 176.600 -0.148 0.000 1.049 267 K CA 1.069 57.282 56.287 -0.124 0.000 0.933 267 K CB -0.070 32.359 32.500 -0.118 0.000 0.714 267 K HN 0.034 nan 8.250 nan 0.000 0.438 268 L N 1.178 122.272 121.223 -0.214 0.000 2.027 268 L HA -0.070 4.270 4.340 0.000 0.000 0.206 268 L C 1.871 178.622 176.870 -0.200 0.000 1.074 268 L CA 1.564 56.265 54.840 -0.232 0.000 0.745 268 L CB -0.092 41.759 42.059 -0.346 0.000 0.898 268 L HN 0.213 nan 8.230 nan 0.000 0.433 269 L N -0.940 120.117 121.223 -0.276 0.000 2.513 269 L HA 0.414 4.754 4.340 0.000 0.000 0.222 269 L C 0.675 177.478 176.870 -0.113 0.000 1.096 269 L CA 0.201 54.919 54.840 -0.203 0.000 0.857 269 L CB -0.437 41.404 42.059 -0.363 0.000 1.026 269 L HN 0.397 nan 8.230 nan 0.000 0.469 270 G N 0.256 108.991 108.800 -0.109 0.000 2.885 270 G HA2 -0.131 3.829 3.960 0.000 0.000 0.685 270 G HA3 -0.131 3.829 3.960 0.000 0.000 0.685 270 G C 0.096 174.990 174.900 -0.011 0.000 1.216 270 G CA -0.759 44.313 45.100 -0.047 0.000 0.790 270 G HN -0.047 nan 8.290 nan 0.000 0.631 271 E N 0.715 120.914 120.200 -0.001 0.000 2.265 271 E HA -0.093 4.257 4.350 0.000 0.000 0.196 271 E C 2.400 179.024 176.600 0.040 0.000 0.996 271 E CA 1.487 57.903 56.400 0.025 0.000 0.832 271 E CB -0.115 29.590 29.700 0.007 0.000 0.756 271 E HN 0.855 nan 8.360 nan 0.000 0.491 272 G N 0.581 109.399 108.800 0.030 0.000 2.985 272 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 272 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 272 G C 0.609 175.539 174.900 0.051 0.000 1.165 272 G CA -0.046 45.072 45.100 0.031 0.000 0.776 272 G HN 0.061 nan 8.290 nan 0.000 0.541 273 T N 3.081 117.683 114.554 0.080 0.000 2.870 273 T HA 0.331 4.681 4.350 0.000 0.000 0.300 273 T C -2.241 172.548 174.700 0.147 0.000 0.989 273 T CA -0.646 61.526 62.100 0.119 0.000 1.139 273 T CB 1.491 70.447 68.868 0.146 0.000 0.920 273 T HN -0.033 nan 8.240 nan 0.000 0.537 274 P HA 0.201 nan 4.420 nan 0.000 0.266 274 P C -0.907 176.403 177.300 0.016 0.000 1.195 274 P CA -0.301 62.827 63.100 0.046 0.000 0.768 274 P CB 0.439 32.156 31.700 0.030 0.000 0.838 275 V N 4.469 124.326 119.914 -0.094 0.000 2.435 275 V HA 0.203 4.323 4.120 0.000 0.000 0.290 275 V C 1.296 177.266 176.094 -0.207 0.000 1.030 275 V CA -0.222 61.910 62.300 -0.280 0.000 0.881 275 V CB 1.438 33.034 31.823 -0.378 0.000 0.983 275 V HN 0.509 nan 8.190 nan 0.000 0.445 276 L N 2.763 123.854 121.223 -0.220 0.000 2.286 276 L HA 0.354 4.694 4.340 0.000 0.000 0.203 276 L C 0.734 177.497 176.870 -0.178 0.000 1.068 276 L CA 0.776 55.531 54.840 -0.141 0.000 0.811 276 L CB 0.098 42.114 42.059 -0.072 0.000 0.989 276 L HN 0.551 nan 8.230 nan 0.000 0.467 277 K N -0.551 119.672 120.400 -0.295 0.000 2.579 277 K HA 0.450 4.770 4.320 0.000 0.000 0.284 277 K C -1.102 175.056 176.600 -0.736 0.000 0.990 277 K CA -0.523 55.515 56.287 -0.415 0.000 0.880 277 K CB 2.518 34.805 32.500 -0.355 0.000 1.488 277 K HN -0.082 nan 8.250 nan 0.000 0.425 278 T N -1.338 112.751 114.554 -0.774 0.000 2.906 278 T HA 0.844 5.194 4.350 0.000 0.000 0.295 278 T C -1.022 173.207 174.700 -0.785 0.000 1.061 278 T CA -0.802 60.825 62.100 -0.788 0.000 1.000 278 T CB 0.696 69.353 68.868 -0.351 0.000 1.103 278 T HN 0.396 nan 8.240 nan 0.000 0.486 279 F N -0.886 119.103 119.950 0.066 0.000 2.650 279 F HA 0.702 5.229 4.527 -0.000 0.000 0.310 279 F C -3.089 172.807 175.800 0.160 0.000 1.112 279 F CA -2.756 55.297 58.000 0.088 0.000 0.986 279 F CB 0.436 39.481 39.000 0.074 0.000 1.285 279 F HN 0.431 nan 8.300 nan 0.000 0.440 280 P HA 0.197 nan 4.420 nan 0.000 0.276 280 P C 0.615 178.123 177.300 0.347 0.000 1.244 280 P CA 0.063 63.362 63.100 0.331 0.000 0.801 280 P CB 1.433 33.255 31.700 0.204 0.000 1.006 281 G N 1.923 110.977 108.800 0.423 0.000 2.469 281 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 281 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 281 G C 1.521 176.441 174.900 0.034 0.000 1.150 281 G CA 0.834 46.035 45.100 0.168 0.000 0.763 281 G HN 0.594 nan 8.290 nan 0.000 0.561 282 K N 0.650 121.099 120.400 0.081 0.000 2.113 282 K HA -0.031 4.289 4.320 0.000 0.000 0.208 282 K C 2.671 179.288 176.600 0.028 0.000 1.047 282 K CA 1.285 57.599 56.287 0.044 0.000 0.928 282 K CB -0.313 32.221 32.500 0.056 0.000 0.716 282 K HN 0.246 nan 8.250 nan 0.000 0.446 283 A N 0.720 123.568 122.820 0.047 0.000 2.121 283 A HA -0.039 4.281 4.320 0.000 0.000 0.218 283 A C 1.793 179.339 177.584 -0.064 0.000 1.154 283 A CA 0.900 52.951 52.037 0.023 0.000 0.679 283 A CB -0.280 18.776 19.000 0.095 0.000 0.795 283 A HN 0.326 nan 8.150 nan 0.000 0.458 284 L N -0.602 120.548 121.223 -0.121 0.000 2.567 284 L HA 0.107 4.447 4.340 0.000 0.000 0.225 284 L C 0.992 177.808 176.870 -0.090 0.000 1.119 284 L CA -0.199 54.524 54.840 -0.194 0.000 0.871 284 L CB -0.264 41.599 42.059 -0.328 0.000 1.036 284 L HN 0.437 nan 8.230 nan 0.000 0.459 285 E N 1.120 121.300 120.200 -0.034 0.000 2.529 285 E HA 0.057 4.407 4.350 0.000 0.000 0.259 285 E C 1.147 177.767 176.600 0.033 0.000 0.966 285 E CA 0.882 57.304 56.400 0.036 0.000 0.937 285 E CB 0.312 30.060 29.700 0.080 0.000 0.923 285 E HN 0.337 nan 8.360 nan 0.000 0.468 286 G N 3.480 112.339 108.800 0.097 0.000 2.195 286 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 286 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 286 G C 0.072 174.977 174.900 0.008 0.000 0.984 286 G CA 0.130 45.195 45.100 -0.057 0.000 0.633 286 G HN 0.569 nan 8.290 nan 0.000 0.525 287 L N 3.712 124.978 121.223 0.071 0.000 2.534 287 L HA 0.463 4.803 4.340 0.000 0.000 0.271 287 L C -1.439 175.538 176.870 0.177 0.000 1.178 287 L CA -1.463 53.417 54.840 0.067 0.000 0.907 287 L CB 0.159 42.227 42.059 0.014 0.000 1.164 287 L HN 0.088 nan 8.230 nan 0.000 0.482 288 P HA 0.247 nan 4.420 nan 0.000 0.284 288 P C -1.805 175.577 177.300 0.137 0.000 1.253 288 P CA -0.103 63.059 63.100 0.104 0.000 0.800 288 P CB 0.929 32.651 31.700 0.036 0.000 0.961 289 Y N -1.638 118.715 120.300 0.087 0.000 2.638 289 Y HA 0.675 5.225 4.550 -0.000 0.000 0.339 289 Y C -0.650 175.202 175.900 -0.079 0.000 1.084 289 Y CA -1.302 56.815 58.100 0.028 0.000 1.068 289 Y CB 0.317 38.831 38.460 0.089 0.000 1.294 289 Y HN 0.103 nan 8.280 nan 0.000 0.480 290 T N 4.951 119.558 114.554 0.088 0.000 2.733 290 T HA 0.381 4.732 4.350 0.000 0.000 0.294 290 T C -2.664 171.897 174.700 -0.231 0.000 0.956 290 T CA -1.270 60.741 62.100 -0.148 0.000 0.987 290 T CB 0.870 69.675 68.868 -0.104 0.000 0.920 290 T HN 0.445 nan 8.240 nan 0.000 0.470 291 P HA 0.258 nan 4.420 nan 0.000 0.276 291 P C -2.026 174.923 177.300 -0.584 0.000 1.244 291 P CA -1.718 60.951 63.100 -0.719 0.000 0.801 291 P CB 0.999 32.139 31.700 -0.933 0.000 1.006 292 P HA -0.077 nan 4.420 nan 0.000 0.219 292 P C -0.268 176.442 177.300 -0.984 0.000 1.150 292 P CA 1.575 64.249 63.100 -0.711 0.000 0.814 292 P CB -0.004 31.277 31.700 -0.699 0.000 0.787 293 Y N -0.225 120.024 120.300 -0.085 0.000 2.705 293 Y HA 0.412 4.962 4.550 0.000 0.000 0.355 293 Y C -2.417 173.448 175.900 -0.058 0.000 1.039 293 Y CA -2.864 55.221 58.100 -0.026 0.000 1.233 293 Y CB 0.759 39.281 38.460 0.103 0.000 1.103 293 Y HN -0.096 nan 8.280 nan 0.000 0.624 294 P HA -0.009 nan 4.420 nan 0.000 0.262 294 P C -0.424 176.931 177.300 0.091 0.000 1.182 294 P CA 0.400 63.437 63.100 -0.104 0.000 0.761 294 P CB 0.709 32.313 31.700 -0.160 0.000 0.795 295 Q N 1.609 121.555 119.800 0.244 0.000 2.359 295 Q HA 0.560 4.900 4.340 0.000 0.000 0.275 295 Q C -0.151 175.962 176.000 0.188 0.000 1.082 295 Q CA -1.026 54.899 55.803 0.203 0.000 0.849 295 Q CB 1.739 30.605 28.738 0.213 0.000 1.377 295 Q HN 0.373 nan 8.270 nan 0.000 0.452 296 A N 2.094 124.977 122.820 0.105 0.000 3.051 296 A HA 0.270 4.590 4.320 0.000 0.000 0.257 296 A C 0.197 177.808 177.584 0.045 0.000 1.785 296 A CA -0.117 51.964 52.037 0.074 0.000 1.420 296 A CB -1.073 17.955 19.000 0.047 0.000 1.063 296 A HN 0.498 nan 8.150 nan 0.000 0.630 297 L N 0.364 121.607 121.223 0.034 0.000 2.416 297 L HA 0.133 4.473 4.340 0.000 0.000 0.272 297 L C 1.294 178.141 176.870 -0.037 0.000 1.161 297 L CA -0.590 54.213 54.840 -0.062 0.000 0.845 297 L CB 0.514 42.414 42.059 -0.265 0.000 1.119 297 L HN 0.480 nan 8.230 nan 0.000 0.464 298 E N 1.912 122.093 120.200 -0.033 0.000 2.150 298 E HA -0.059 4.291 4.350 0.000 0.000 0.193 298 E C 0.293 176.891 176.600 -0.003 0.000 0.985 298 E CA 1.127 57.522 56.400 -0.010 0.000 0.814 298 E CB 0.268 29.966 29.700 -0.004 0.000 0.752 298 E HN 0.450 nan 8.360 nan 0.000 0.466 299 K N -1.519 118.867 120.400 -0.024 0.000 2.546 299 K HA 0.469 4.789 4.320 0.000 0.000 0.264 299 K C -0.617 175.940 176.600 -0.072 0.000 0.937 299 K CA 0.085 56.389 56.287 0.030 0.000 0.833 299 K CB 1.961 34.514 32.500 0.088 0.000 1.378 299 K HN 0.118 nan 8.250 nan 0.000 0.432 300 G N 0.958 109.753 108.800 -0.008 0.000 2.340 300 G HA2 0.116 4.076 3.960 0.000 0.000 0.282 300 G HA3 0.116 4.076 3.960 0.000 0.000 0.282 300 G C -1.542 173.171 174.900 -0.312 0.000 1.312 300 G CA -0.273 44.600 45.100 -0.377 0.000 0.942 300 G HN 0.674 nan 8.290 nan 0.000 0.495 301 Y N -2.134 117.922 120.300 -0.407 0.000 3.477 301 Y HA -0.053 4.497 4.550 0.000 0.000 0.216 301 Y C 0.452 175.871 175.900 -0.801 0.000 1.296 301 Y CA 1.287 58.928 58.100 -0.764 0.000 1.535 301 Y CB -2.708 35.370 38.460 -0.638 0.000 1.482 301 Y HN 1.514 nan 8.280 nan 0.000 0.597 302 F N -3.906 115.923 119.950 -0.202 0.000 2.675 302 F HA 0.867 5.394 4.527 0.000 0.000 0.324 302 F C -0.507 175.400 175.800 0.178 0.000 1.106 302 F CA -2.249 55.747 58.000 -0.006 0.000 0.970 302 F CB 0.612 39.578 39.000 -0.057 0.000 1.385 302 F HN -0.321 nan 8.300 nan 0.000 0.489 303 V N 2.933 123.084 119.914 0.394 0.000 2.555 303 V HA 0.506 4.626 4.120 0.000 0.000 0.286 303 V C 0.121 176.255 176.094 0.067 0.000 1.044 303 V CA -0.262 62.135 62.300 0.162 0.000 1.026 303 V CB 0.803 32.667 31.823 0.068 0.000 0.981 303 V HN 0.824 nan 8.190 nan 0.000 0.480 304 V N 4.133 123.952 119.914 -0.158 0.000 3.019 304 V HA 0.696 4.816 4.120 0.000 0.000 0.317 304 V C -0.534 175.479 176.094 -0.135 0.000 1.094 304 V CA -1.061 61.034 62.300 -0.342 0.000 1.000 304 V CB 2.019 33.376 31.823 -0.776 0.000 1.060 304 V HN 0.601 nan 8.190 nan 0.000 0.443 305 L N 2.363 123.603 121.223 0.028 0.000 2.322 305 L HA 0.923 5.263 4.340 0.000 0.000 0.279 305 L C 0.120 176.963 176.870 -0.045 0.000 1.036 305 L CA -0.536 54.297 54.840 -0.012 0.000 0.807 305 L CB 1.609 43.691 42.059 0.039 0.000 1.226 305 L HN 1.034 nan 8.230 nan 0.000 0.433 306 A N 1.295 123.988 122.820 -0.213 0.000 2.437 306 A HA 0.366 4.686 4.320 0.000 0.000 0.293 306 A C -0.143 177.191 177.584 -0.417 0.000 1.038 306 A CA -0.634 51.236 52.037 -0.278 0.000 0.708 306 A CB 1.035 19.743 19.000 -0.487 0.000 1.251 306 A HN 0.781 nan 8.150 nan 0.000 0.409 307 D N 1.114 121.344 120.400 -0.284 0.000 2.310 307 D HA -0.141 4.499 4.640 0.000 0.000 0.212 307 D C 1.188 177.460 176.300 -0.047 0.000 0.965 307 D CA 2.014 55.821 54.000 -0.322 0.000 0.879 307 D CB -0.024 40.714 40.800 -0.103 0.000 0.921 307 D HN 0.853 nan 8.370 nan 0.000 0.510 308 Y N 0.344 120.649 120.300 0.008 0.000 2.544 308 Y HA 0.207 4.757 4.550 0.000 0.000 0.286 308 Y C 0.762 176.750 175.900 0.147 0.000 1.141 308 Y CA -0.373 57.778 58.100 0.084 0.000 1.299 308 Y CB -0.147 38.345 38.460 0.052 0.000 1.030 308 Y HN -0.356 nan 8.280 nan 0.000 0.543 309 V N 2.269 122.059 119.914 -0.206 0.000 2.694 309 V HA -0.080 4.040 4.120 0.000 0.000 0.306 309 V C 0.759 177.067 176.094 0.357 0.000 1.054 309 V CA 0.250 62.560 62.300 0.016 0.000 1.161 309 V CB 0.851 32.666 31.823 -0.014 0.000 0.916 309 V HN 0.505 nan 8.190 nan 0.000 0.490 310 S N 3.034 118.923 115.700 0.314 0.000 2.601 310 S HA 0.239 4.710 4.470 0.000 0.000 0.271 310 S C 0.641 175.337 174.600 0.160 0.000 1.305 310 S CA -0.153 58.196 58.200 0.248 0.000 1.022 310 S CB 1.014 64.306 63.200 0.154 0.000 0.940 310 S HN 0.906 nan 8.310 nan 0.000 0.525 311 Q N 1.113 120.851 119.800 -0.103 0.000 2.171 311 Q HA 0.413 4.753 4.340 0.000 0.000 0.218 311 Q C 0.467 176.305 176.000 -0.271 0.000 0.822 311 Q CA -0.058 55.481 55.803 -0.439 0.000 0.987 311 Q CB 0.290 28.345 28.738 -1.140 0.000 1.144 311 Q HN 0.595 nan 8.270 nan 0.000 0.494 312 E N 0.512 120.622 120.200 -0.149 0.000 2.399 312 E HA 0.131 4.481 4.350 0.000 0.000 0.205 312 E C -0.627 175.890 176.600 -0.138 0.000 0.906 312 E CA 0.363 56.682 56.400 -0.133 0.000 0.998 312 E CB 0.784 30.428 29.700 -0.092 0.000 1.002 312 E HN 0.332 nan 8.360 nan 0.000 0.501 313 D N -0.457 119.870 120.400 -0.122 0.000 2.252 313 D HA 0.441 5.081 4.640 0.000 0.000 0.245 313 D C 0.810 176.962 176.300 -0.246 0.000 1.009 313 D CA 0.312 54.188 54.000 -0.207 0.000 0.870 313 D CB 1.734 42.470 40.800 -0.106 0.000 1.251 313 D HN 0.200 nan 8.370 nan 0.000 0.460 314 G N 1.697 110.145 108.800 -0.587 0.000 2.561 314 G HA2 -0.338 3.622 3.960 0.000 0.000 0.289 314 G HA3 -0.338 3.622 3.960 0.000 0.000 0.289 314 G C 0.775 175.614 174.900 -0.102 0.000 1.169 314 G CA 1.162 45.979 45.100 -0.472 0.000 0.980 314 G HN 0.728 nan 8.290 nan 0.000 0.550 315 T N -2.880 111.717 114.554 0.072 0.000 3.016 315 T HA 0.531 4.881 4.350 0.000 0.000 0.271 315 T C 2.366 177.138 174.700 0.121 0.000 0.968 315 T CA 1.579 63.734 62.100 0.091 0.000 0.891 315 T CB 0.868 69.821 68.868 0.142 0.000 1.149 315 T HN 2.807 nan 8.240 nan 0.000 0.524 316 G N 1.685 110.578 108.800 0.155 0.000 2.175 316 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 316 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 316 G C -0.081 175.053 174.900 0.390 0.000 0.982 316 G CA 0.089 45.363 45.100 0.290 0.000 0.641 316 G HN 0.668 nan 8.290 nan 0.000 0.527 317 I N 0.961 121.660 120.570 0.215 0.000 2.447 317 I HA 0.514 4.684 4.170 0.000 0.000 0.287 317 I C -0.294 175.834 176.117 0.018 0.000 1.023 317 I CA -1.185 60.160 61.300 0.076 0.000 1.083 317 I CB 2.235 40.224 38.000 -0.018 0.000 1.245 317 I HN -0.123 nan 8.210 nan 0.000 0.434 318 V N 5.093 125.009 119.914 0.004 0.000 2.384 318 V HA 0.213 4.333 4.120 0.000 0.000 0.287 318 V C 0.230 176.344 176.094 0.034 0.000 1.020 318 V CA -0.701 61.620 62.300 0.035 0.000 0.850 318 V CB 1.351 33.225 31.823 0.085 0.000 0.987 318 V HN 0.718 nan 8.190 nan 0.000 0.436 319 H N 6.213 125.247 119.070 -0.061 0.000 3.004 319 H HA 0.179 4.735 4.556 0.000 0.000 0.316 319 H C -0.898 174.479 175.328 0.081 0.000 1.014 319 H CA -0.250 55.817 56.048 0.032 0.000 1.454 319 H CB 0.892 30.671 29.762 0.029 0.000 1.472 319 H HN 0.603 nan 8.280 nan 0.000 0.571 320 Q N 3.750 123.506 119.800 -0.073 0.000 2.271 320 Q HA 0.512 4.852 4.340 0.000 0.000 0.258 320 Q C -0.904 175.009 176.000 -0.145 0.000 0.936 320 Q CA -0.806 54.918 55.803 -0.132 0.000 0.909 320 Q CB 2.087 30.823 28.738 -0.004 0.000 1.253 320 Q HN 0.729 nan 8.270 nan 0.000 0.440 321 A N 4.226 126.954 122.820 -0.152 0.000 2.605 321 A HA 0.439 4.759 4.320 0.000 0.000 0.293 321 A C -1.880 175.766 177.584 0.103 0.000 1.216 321 A CA -1.212 50.860 52.037 0.059 0.000 0.742 321 A CB 0.926 20.019 19.000 0.154 0.000 1.170 321 A HN 0.378 nan 8.150 nan 0.000 0.443 322 P HA -0.146 nan 4.420 nan 0.000 0.223 322 P C 1.181 178.442 177.300 -0.065 0.000 1.144 322 P CA 1.538 64.635 63.100 -0.005 0.000 0.783 322 P CB 0.241 31.933 31.700 -0.014 0.000 0.771 323 A N -2.309 120.436 122.820 -0.126 0.000 2.235 323 A HA 0.088 4.408 4.320 0.000 0.000 0.208 323 A C 1.251 178.411 177.584 -0.707 0.000 1.172 323 A CA 0.618 52.417 52.037 -0.396 0.000 0.786 323 A CB -0.866 17.827 19.000 -0.512 0.000 0.804 323 A HN 0.078 nan 8.150 nan 0.000 0.479 324 F N -0.522 119.382 119.950 -0.076 0.000 2.138 324 F HA 0.449 4.976 4.527 -0.000 0.000 0.212 324 F C 1.729 177.471 175.800 -0.096 0.000 1.162 324 F CA -0.111 57.830 58.000 -0.099 0.000 1.251 324 F CB -0.861 38.041 39.000 -0.163 0.000 1.676 324 F HN 0.063 nan 8.300 nan 0.000 0.409 325 G N 0.012 108.878 108.800 0.109 0.000 2.353 325 G HA2 0.300 4.260 3.960 0.000 0.000 0.239 325 G HA3 0.300 4.260 3.960 0.000 0.000 0.239 325 G C 0.786 175.659 174.900 -0.045 0.000 1.295 325 G CA 0.229 45.323 45.100 -0.010 0.000 0.884 325 G HN 0.641 nan 8.290 nan 0.000 0.537 326 A N 1.879 124.661 122.820 -0.064 0.000 1.972 326 A HA -0.040 4.280 4.320 0.000 0.000 0.219 326 A C 2.073 179.611 177.584 -0.077 0.000 1.169 326 A CA 1.836 53.836 52.037 -0.063 0.000 0.635 326 A CB -0.236 18.730 19.000 -0.057 0.000 0.810 326 A HN 0.766 nan 8.150 nan 0.000 0.446 327 E N -0.033 120.075 120.200 -0.155 0.000 2.077 327 E HA -0.193 4.157 4.350 0.000 0.000 0.193 327 E C 1.464 178.042 176.600 -0.038 0.000 0.989 327 E CA 1.279 57.557 56.400 -0.205 0.000 0.800 327 E CB -0.223 29.044 29.700 -0.723 0.000 0.746 327 E HN 0.604 nan 8.360 nan 0.000 0.452 328 D N 0.682 121.059 120.400 -0.038 0.000 2.123 328 D HA -0.172 4.468 4.640 0.000 0.000 0.196 328 D C 1.813 178.130 176.300 0.029 0.000 0.992 328 D CA 0.600 54.622 54.000 0.037 0.000 0.833 328 D CB -0.202 40.603 40.800 0.007 0.000 0.954 328 D HN 0.041 nan 8.370 nan 0.000 0.455 329 L N 0.916 122.140 121.223 0.001 0.000 2.017 329 L HA -0.139 4.201 4.340 0.000 0.000 0.208 329 L C 1.912 178.794 176.870 0.020 0.000 1.073 329 L CA 1.820 56.659 54.840 -0.002 0.000 0.745 329 L CB -0.582 41.463 42.059 -0.023 0.000 0.894 329 L HN -0.139 nan 8.230 nan 0.000 0.432 330 E N -0.972 119.244 120.200 0.026 0.000 2.051 330 E HA -0.185 4.165 4.350 0.000 0.000 0.192 330 E C 2.058 178.709 176.600 0.085 0.000 0.991 330 E CA 1.996 58.423 56.400 0.044 0.000 0.799 330 E CB -0.307 29.417 29.700 0.040 0.000 0.748 330 E HN 0.526 nan 8.360 nan 0.000 0.449 331 T N 0.127 114.757 114.554 0.125 0.000 2.746 331 T HA -0.167 4.183 4.350 0.000 0.000 0.267 331 T C 1.868 176.681 174.700 0.187 0.000 1.039 331 T CA 1.249 63.461 62.100 0.186 0.000 1.142 331 T CB -0.382 68.596 68.868 0.183 0.000 0.866 331 T HN 0.290 nan 8.240 nan 0.000 0.444 332 A N 1.976 124.854 122.820 0.097 0.000 1.933 332 A HA -0.133 4.187 4.320 0.000 0.000 0.218 332 A C 2.415 180.052 177.584 0.088 0.000 1.175 332 A CA 1.129 53.206 52.037 0.067 0.000 0.628 332 A CB -0.358 18.651 19.000 0.014 0.000 0.814 332 A HN 0.252 nan 8.150 nan 0.000 0.444 333 R N -0.552 119.988 120.500 0.067 0.000 2.075 333 R HA -0.060 4.280 4.340 0.000 0.000 0.232 333 R C 2.128 178.457 176.300 0.048 0.000 1.126 333 R CA 1.358 57.486 56.100 0.046 0.000 0.963 333 R CB -1.158 29.157 30.300 0.024 0.000 0.858 333 R HN 0.425 nan 8.270 nan 0.000 0.435 334 V N 0.341 120.290 119.914 0.060 0.000 2.287 334 V HA -0.253 3.867 4.120 0.000 0.000 0.248 334 V C 1.639 177.681 176.094 -0.087 0.000 1.053 334 V CA 1.713 63.997 62.300 -0.026 0.000 1.027 334 V CB -0.526 31.277 31.823 -0.033 0.000 0.646 334 V HN 0.250 nan 8.190 nan 0.000 0.447 335 Y N 0.187 120.512 120.300 0.041 0.000 2.490 335 Y HA 0.396 4.946 4.550 0.000 0.000 0.281 335 Y C 1.803 177.746 175.900 0.072 0.000 1.174 335 Y CA 0.426 58.575 58.100 0.082 0.000 1.295 335 Y CB -0.222 38.311 38.460 0.121 0.000 1.062 335 Y HN 0.347 nan 8.280 nan 0.000 0.522 336 G N 0.967 109.854 108.800 0.145 0.000 2.221 336 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 336 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 336 G C -0.058 174.890 174.900 0.080 0.000 1.041 336 G CA 0.061 45.216 45.100 0.091 0.000 0.807 336 G HN 0.294 nan 8.290 nan 0.000 0.502 337 L N -0.124 121.140 121.223 0.068 0.000 2.399 337 L HA 0.452 4.792 4.340 0.000 0.000 0.266 337 L C -1.524 175.331 176.870 -0.025 0.000 1.114 337 L CA -2.241 52.596 54.840 -0.004 0.000 0.804 337 L CB 0.583 42.601 42.059 -0.069 0.000 1.146 337 L HN -0.086 nan 8.230 nan 0.000 0.451 338 P HA 0.044 nan 4.420 nan 0.000 0.268 338 P C -0.582 176.695 177.300 -0.038 0.000 1.205 338 P CA -0.217 62.857 63.100 -0.043 0.000 0.771 338 P CB 0.570 32.236 31.700 -0.056 0.000 0.858 339 L N 4.046 125.252 121.223 -0.027 0.000 2.389 339 L HA 0.213 4.553 4.340 0.000 0.000 0.265 339 L C -0.280 176.573 176.870 -0.027 0.000 1.167 339 L CA -0.997 53.824 54.840 -0.031 0.000 1.045 339 L CB -0.353 41.685 42.059 -0.034 0.000 1.351 339 L HN 0.225 nan 8.230 nan 0.000 0.419 340 L N 4.632 125.846 121.223 -0.014 0.000 2.623 340 L HA 0.067 4.407 4.340 0.000 0.000 0.281 340 L C 0.434 177.311 176.870 0.012 0.000 1.150 340 L CA 0.553 55.400 54.840 0.012 0.000 0.965 340 L CB -0.075 42.009 42.059 0.042 0.000 1.303 340 L HN 0.447 nan 8.230 nan 0.000 0.467 341 K N 3.133 123.531 120.400 -0.003 0.000 2.451 341 K HA 0.079 4.399 4.320 0.000 0.000 0.280 341 K C 0.437 177.059 176.600 0.037 0.000 1.020 341 K CA 0.551 56.824 56.287 -0.023 0.000 1.008 341 K CB 0.655 33.145 32.500 -0.017 0.000 0.917 341 K HN 0.786 nan 8.250 nan 0.000 0.478 342 T N 1.624 116.202 114.554 0.040 0.000 3.019 342 T HA 0.072 4.422 4.350 0.000 0.000 0.247 342 T C -0.375 174.449 174.700 0.207 0.000 0.992 342 T CA -0.169 62.040 62.100 0.181 0.000 1.036 342 T CB 0.624 69.714 68.868 0.371 0.000 1.063 342 T HN 0.379 nan 8.240 nan 0.000 0.476 343 V N 3.137 123.139 119.914 0.147 0.000 2.789 343 V HA 0.574 4.694 4.120 0.000 0.000 0.311 343 V C -1.539 174.591 176.094 0.060 0.000 1.073 343 V CA -1.090 61.299 62.300 0.148 0.000 0.921 343 V CB 2.201 34.164 31.823 0.233 0.000 1.009 343 V HN 0.472 nan 8.190 nan 0.000 0.426 344 D N 3.372 123.811 120.400 0.064 0.000 2.478 344 D HA 0.193 4.833 4.640 0.000 0.000 0.269 344 D C 0.998 177.319 176.300 0.036 0.000 1.232 344 D CA 0.182 54.207 54.000 0.042 0.000 1.059 344 D CB 0.447 41.277 40.800 0.050 0.000 1.104 344 D HN 0.693 nan 8.370 nan 0.000 0.566 345 E N -0.827 119.391 120.200 0.030 0.000 2.265 345 E HA -0.195 4.155 4.350 0.000 0.000 0.196 345 E C 0.693 177.325 176.600 0.054 0.000 0.996 345 E CA 0.934 57.351 56.400 0.029 0.000 0.832 345 E CB -0.301 29.412 29.700 0.020 0.000 0.756 345 E HN 0.399 nan 8.360 nan 0.000 0.491 346 E N 0.074 120.321 120.200 0.079 0.000 2.465 346 E HA 0.138 4.488 4.350 0.000 0.000 0.191 346 E C 0.895 177.633 176.600 0.229 0.000 1.053 346 E CA 0.567 57.041 56.400 0.123 0.000 0.869 346 E CB 0.647 30.407 29.700 0.100 0.000 0.977 346 E HN 0.432 nan 8.360 nan 0.000 0.483 347 G N 1.066 109.959 108.800 0.154 0.000 2.143 347 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 347 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 347 G C -0.097 174.895 174.900 0.154 0.000 0.991 347 G CA 0.022 45.191 45.100 0.116 0.000 0.689 347 G HN 0.047 nan 8.290 nan 0.000 0.522 348 K N 0.527 121.029 120.400 0.170 0.000 2.156 348 K HA 0.500 4.820 4.320 0.000 0.000 0.271 348 K C 0.908 177.588 176.600 0.133 0.000 0.995 348 K CA -0.862 55.523 56.287 0.162 0.000 0.890 348 K CB 1.684 34.275 32.500 0.151 0.000 1.073 348 K HN 0.104 nan 8.250 nan 0.000 0.454 349 L N 3.351 124.660 121.223 0.144 0.000 2.483 349 L HA 0.020 4.360 4.340 0.000 0.000 0.276 349 L C 1.412 178.371 176.870 0.149 0.000 1.213 349 L CA 0.453 55.398 54.840 0.175 0.000 0.843 349 L CB 0.118 42.306 42.059 0.214 0.000 1.107 349 L HN 0.592 nan 8.230 nan 0.000 0.487 350 L N 3.051 124.361 121.223 0.145 0.000 2.766 350 L HA 0.147 4.487 4.340 0.000 0.000 0.242 350 L C 0.075 177.009 176.870 0.106 0.000 1.136 350 L CA -0.016 54.889 54.840 0.108 0.000 0.933 350 L CB 0.574 42.686 42.059 0.087 0.000 1.241 350 L HN 0.477 nan 8.230 nan 0.000 0.522 351 V N -2.968 117.028 119.914 0.138 0.000 2.769 351 V HA 0.442 4.562 4.120 0.000 0.000 0.312 351 V C -0.118 176.030 176.094 0.091 0.000 1.061 351 V CA -1.062 61.310 62.300 0.121 0.000 0.931 351 V CB 1.688 33.605 31.823 0.156 0.000 1.010 351 V HN 0.301 nan 8.190 nan 0.000 0.433 352 E N 4.386 124.606 120.200 0.034 0.000 2.398 352 E HA 0.245 4.595 4.350 0.000 0.000 0.263 352 E C -2.079 174.423 176.600 -0.163 0.000 1.046 352 E CA -1.302 55.057 56.400 -0.068 0.000 0.908 352 E CB 1.000 30.674 29.700 -0.043 0.000 0.963 352 E HN 0.620 nan 8.360 nan 0.000 0.431 353 P HA 0.119 nan 4.420 nan 0.000 0.249 353 P C -0.742 176.109 177.300 -0.750 0.000 1.583 353 P CA -0.033 62.702 63.100 -0.610 0.000 0.988 353 P CB -0.358 30.964 31.700 -0.629 0.000 1.530 354 F N -0.432 119.493 119.950 -0.043 0.000 2.764 354 F HA 0.319 4.846 4.527 -0.000 0.000 0.310 354 F C 0.952 176.755 175.800 0.005 0.000 1.124 354 F CA -0.787 57.193 58.000 -0.035 0.000 1.252 354 F CB 0.456 39.413 39.000 -0.073 0.000 1.010 354 F HN -0.334 nan 8.300 nan 0.000 0.518 355 K N 0.877 121.338 120.400 0.102 0.000 2.484 355 K HA 0.229 4.549 4.320 0.000 0.000 0.280 355 K C 1.244 177.901 176.600 0.095 0.000 1.013 355 K CA 1.082 57.426 56.287 0.094 0.000 1.029 355 K CB 0.267 32.798 32.500 0.052 0.000 0.902 355 K HN 0.498 nan 8.250 nan 0.000 0.481 356 G N 2.313 111.174 108.800 0.101 0.000 2.199 356 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 356 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 356 G C 0.088 175.053 174.900 0.107 0.000 0.982 356 G CA -0.240 44.915 45.100 0.091 0.000 0.632 356 G HN 0.468 nan 8.290 nan 0.000 0.529 357 L N 0.436 121.737 121.223 0.130 0.000 2.326 357 L HA 0.504 4.844 4.340 0.000 0.000 0.278 357 L C 0.946 177.895 176.870 0.132 0.000 1.092 357 L CA -1.337 53.578 54.840 0.124 0.000 0.810 357 L CB 0.706 42.844 42.059 0.132 0.000 1.153 357 L HN 0.166 nan 8.230 nan 0.000 0.439 358 Y N 2.787 123.071 120.300 -0.026 0.000 2.597 358 Y HA -0.113 4.437 4.550 0.000 0.000 0.336 358 Y C 1.059 176.874 175.900 -0.141 0.000 1.216 358 Y CA -0.469 57.598 58.100 -0.056 0.000 1.463 358 Y CB 0.585 38.974 38.460 -0.119 0.000 1.303 358 Y HN 0.492 nan 8.280 nan 0.000 0.576 359 F N 3.455 122.910 119.950 -0.826 0.000 2.161 359 F HA -0.159 4.368 4.527 0.000 0.000 0.300 359 F C 1.716 177.036 175.800 -0.801 0.000 1.089 359 F CA 1.361 58.839 58.000 -0.869 0.000 1.282 359 F CB -0.279 37.898 39.000 -1.372 0.000 1.010 359 F HN 0.423 nan 8.300 nan 0.000 0.485 360 R N 0.781 120.256 120.500 -1.708 0.000 2.092 360 R HA -0.152 4.188 4.340 0.000 0.000 0.231 360 R C 2.225 178.261 176.300 -0.439 0.000 1.119 360 R CA 1.613 57.104 56.100 -1.016 0.000 0.970 360 R CB -0.755 29.071 30.300 -0.790 0.000 0.864 360 R HN 0.579 nan 8.270 nan 0.000 0.440 361 E N 0.732 120.763 120.200 -0.282 0.000 2.072 361 E HA -0.088 4.262 4.350 0.000 0.000 0.190 361 E C 1.903 178.402 176.600 -0.169 0.000 0.982 361 E CA 0.882 57.199 56.400 -0.140 0.000 0.803 361 E CB 0.025 29.703 29.700 -0.038 0.000 0.755 361 E HN 0.278 nan 8.360 nan 0.000 0.453 362 A N 1.021 123.704 122.820 -0.229 0.000 1.933 362 A HA -0.232 4.088 4.320 0.000 0.000 0.218 362 A C 1.957 179.320 177.584 -0.368 0.000 1.175 362 A CA 1.726 53.542 52.037 -0.369 0.000 0.628 362 A CB -0.835 17.926 19.000 -0.398 0.000 0.814 362 A HN 0.338 nan 8.150 nan 0.000 0.444 363 N N -0.376 118.188 118.700 -0.227 0.000 2.069 363 N HA -0.174 4.566 4.740 0.000 0.000 0.191 363 N C 1.896 177.344 175.510 -0.104 0.000 1.031 363 N CA 1.874 54.866 53.050 -0.096 0.000 0.852 363 N CB -0.222 38.242 38.487 -0.039 0.000 1.018 363 N HN 0.512 nan 8.380 nan 0.000 0.423 364 R N -0.310 120.121 120.500 -0.114 0.000 2.075 364 R HA 0.020 4.360 4.340 0.000 0.000 0.232 364 R C 2.224 178.494 176.300 -0.049 0.000 1.126 364 R CA 1.227 57.286 56.100 -0.068 0.000 0.963 364 R CB -0.368 29.894 30.300 -0.063 0.000 0.858 364 R HN 0.254 nan 8.270 nan 0.000 0.435 365 A N 1.184 123.959 122.820 -0.076 0.000 1.902 365 A HA -0.149 4.171 4.320 0.000 0.000 0.217 365 A C 2.136 179.731 177.584 0.019 0.000 1.181 365 A CA 1.227 53.262 52.037 -0.003 0.000 0.623 365 A CB -0.471 18.557 19.000 0.048 0.000 0.818 365 A HN 0.183 nan 8.150 nan 0.000 0.443 366 I N -0.430 120.060 120.570 -0.132 0.000 2.179 366 I HA -0.280 3.890 4.170 0.000 0.000 0.242 366 I C 2.394 178.567 176.117 0.095 0.000 1.088 366 I CA 1.168 62.461 61.300 -0.012 0.000 1.357 366 I CB -0.330 37.574 38.000 -0.162 0.000 1.051 366 I HN 0.301 nan 8.210 nan 0.000 0.409 367 L N 0.128 121.371 121.223 0.034 0.000 2.013 367 L HA -0.268 4.072 4.340 0.000 0.000 0.212 367 L C 2.759 179.669 176.870 0.066 0.000 1.073 367 L CA 1.605 56.472 54.840 0.045 0.000 0.753 367 L CB -0.564 41.505 42.059 0.016 0.000 0.890 367 L HN 0.202 nan 8.230 nan 0.000 0.432 368 R N -0.100 120.439 120.500 0.064 0.000 2.075 368 R HA -0.193 4.147 4.340 0.000 0.000 0.232 368 R C 2.184 178.545 176.300 0.102 0.000 1.126 368 R CA 1.713 57.855 56.100 0.070 0.000 0.963 368 R CB -0.322 30.014 30.300 0.060 0.000 0.858 368 R HN 0.414 nan 8.270 nan 0.000 0.435 369 D N 0.412 120.905 120.400 0.155 0.000 2.104 369 D HA -0.194 4.446 4.640 0.000 0.000 0.194 369 D C 1.918 178.318 176.300 0.166 0.000 0.994 369 D CA 1.393 55.515 54.000 0.203 0.000 0.830 369 D CB 0.036 41.060 40.800 0.373 0.000 0.959 369 D HN 0.309 nan 8.370 nan 0.000 0.452 370 L N 0.353 121.679 121.223 0.173 0.000 2.046 370 L HA -0.120 4.220 4.340 0.000 0.000 0.208 370 L C 3.055 179.975 176.870 0.084 0.000 1.077 370 L CA 0.821 55.731 54.840 0.116 0.000 0.747 370 L CB -0.509 41.620 42.059 0.117 0.000 0.896 370 L HN 0.031 nan 8.230 nan 0.000 0.432 371 R N 0.383 120.930 120.500 0.079 0.000 2.080 371 R HA -0.166 4.174 4.340 0.000 0.000 0.236 371 R C 2.252 178.582 176.300 0.051 0.000 1.137 371 R CA 1.768 57.902 56.100 0.057 0.000 0.943 371 R CB -0.593 29.735 30.300 0.046 0.000 0.846 371 R HN 0.405 nan 8.270 nan 0.000 0.431 372 G N 0.094 108.927 108.800 0.056 0.000 2.448 372 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 372 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 372 G C 1.266 176.192 174.900 0.043 0.000 1.127 372 G CA 0.309 45.437 45.100 0.047 0.000 0.766 372 G HN 0.336 nan 8.290 nan 0.000 0.552 373 R N -0.227 120.302 120.500 0.048 0.000 2.310 373 R HA 0.255 4.595 4.340 0.000 0.000 0.202 373 R C 1.705 178.025 176.300 0.034 0.000 0.933 373 R CA 0.428 56.549 56.100 0.035 0.000 1.054 373 R CB 0.178 30.493 30.300 0.025 0.000 0.985 373 R HN 0.325 nan 8.270 nan 0.000 0.489 374 G N 0.586 109.412 108.800 0.044 0.000 2.143 374 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 374 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 374 G C 0.433 175.375 174.900 0.071 0.000 0.991 374 G CA -0.216 44.916 45.100 0.052 0.000 0.689 374 G HN 0.176 nan 8.290 nan 0.000 0.522 375 L N -0.570 120.694 121.223 0.070 0.000 2.585 375 L HA 0.481 4.821 4.340 0.000 0.000 0.226 375 L C 1.176 178.122 176.870 0.125 0.000 1.113 375 L CA 0.135 55.028 54.840 0.089 0.000 0.876 375 L CB 0.024 42.113 42.059 0.051 0.000 1.072 375 L HN 0.395 nan 8.230 nan 0.000 0.468 376 L N -1.066 120.226 121.223 0.114 0.000 2.268 376 L HA 0.175 4.515 4.340 0.000 0.000 0.289 376 L C 0.908 177.872 176.870 0.155 0.000 1.064 376 L CA 0.172 55.090 54.840 0.130 0.000 0.824 376 L CB 0.408 42.518 42.059 0.085 0.000 1.202 376 L HN 0.113 nan 8.230 nan 0.000 0.433 377 F N 4.886 124.892 119.950 0.092 0.000 2.098 377 F HA 0.133 4.660 4.527 0.000 0.000 0.294 377 F C 0.844 176.690 175.800 0.076 0.000 1.107 377 F CA 0.918 58.961 58.000 0.072 0.000 1.234 377 F CB 0.245 39.289 39.000 0.073 0.000 1.002 377 F HN 0.507 nan 8.300 nan 0.000 0.472 378 K N 0.134 120.579 120.400 0.075 0.000 2.578 378 K HA 0.197 4.517 4.320 0.000 0.000 0.269 378 K C -1.574 175.159 176.600 0.222 0.000 0.941 378 K CA -0.656 55.622 56.287 -0.015 0.000 0.847 378 K CB 1.782 34.173 32.500 -0.181 0.000 1.397 378 K HN -0.004 nan 8.250 nan 0.000 0.422 379 E N 1.116 121.392 120.200 0.128 0.000 2.248 379 E HA 0.230 4.580 4.350 0.000 0.000 0.272 379 E C -1.262 175.445 176.600 0.178 0.000 1.008 379 E CA -0.620 55.861 56.400 0.135 0.000 0.856 379 E CB 1.738 31.477 29.700 0.065 0.000 1.120 379 E HN 0.331 nan 8.360 nan 0.000 0.397 380 E N 1.212 121.522 120.200 0.183 0.000 2.218 380 E HA 0.448 4.798 4.350 0.000 0.000 0.263 380 E C -1.512 175.165 176.600 0.127 0.000 0.879 380 E CA -0.306 56.215 56.400 0.201 0.000 0.762 380 E CB 1.443 31.338 29.700 0.325 0.000 1.166 380 E HN 0.308 nan 8.360 nan 0.000 0.415 381 S N 0.000 115.757 115.700 0.094 0.000 2.498 381 S HA 0.000 4.470 4.470 0.000 0.000 0.327 381 S CA 0.000 58.239 58.200 0.066 0.000 1.107 381 S CB 0.000 63.227 63.200 0.045 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517