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 3clp_1_C DATA FIRST_RESID 218 DATA SEQUENCE VRRGDFVRNW QLVAAVPLFQ KLGPAVLVEI VRALRARTVP AGAVICRIGE DATA SEQUENCE PGDRMFFVVE GSVSVATPNP VELGPGAFFG EMALISGEPE SATVSAATTV DATA SEQUENCE SLLSLHSADF QMLCSSSPEI AEIFRKTALE RRG 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 218 V HA 0.000 nan 4.120 nan 0.000 0.244 218 V C 0.000 176.076 176.094 -0.030 0.000 1.182 218 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 218 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 219 R N 3.928 124.435 120.500 0.012 0.000 2.539 219 R HA 0.417 4.801 4.340 0.073 0.000 0.275 219 R C 1.342 177.688 176.300 0.076 0.000 1.077 219 R CA -0.220 55.898 56.100 0.029 0.000 1.097 219 R CB 0.634 30.956 30.300 0.036 0.000 1.018 219 R HN 0.740 nan 8.270 nan 0.000 0.483 220 R N 1.978 122.522 120.500 0.073 0.000 2.091 220 R HA -0.147 4.237 4.340 0.073 0.000 0.238 220 R C 1.903 178.313 176.300 0.183 0.000 1.136 220 R CA 2.015 58.197 56.100 0.137 0.000 0.959 220 R CB -0.589 29.767 30.300 0.094 0.000 0.856 220 R HN 0.895 nan 8.270 nan 0.000 0.437 221 G N 0.933 109.804 108.800 0.118 0.000 2.459 221 G HA2 -0.283 3.720 3.960 0.073 0.000 0.217 221 G HA3 -0.283 3.720 3.960 0.073 0.000 0.217 221 G C 0.946 175.913 174.900 0.111 0.000 1.183 221 G CA 1.133 46.294 45.100 0.102 0.000 0.776 221 G HN 0.347 nan 8.290 nan 0.000 0.552 222 D N 0.030 120.494 120.400 0.106 0.000 2.097 222 D HA -0.110 4.574 4.640 0.073 0.000 0.195 222 D C 2.013 178.379 176.300 0.110 0.000 0.989 222 D CA 0.596 54.650 54.000 0.089 0.000 0.827 222 D CB -0.478 40.364 40.800 0.072 0.000 0.966 222 D HN 0.241 nan 8.370 nan 0.000 0.456 223 F N 1.764 121.717 119.950 0.004 0.000 2.043 223 F HA -0.266 4.308 4.527 0.077 0.000 0.297 223 F C 2.292 178.149 175.800 0.095 0.000 1.121 223 F CA 1.238 59.241 58.000 0.005 0.000 1.199 223 F CB -0.546 38.493 39.000 0.064 0.000 0.968 223 F HN -0.196 nan 8.300 nan 0.000 0.478 224 V N 0.608 120.634 119.914 0.187 0.000 2.407 224 V HA -0.284 3.880 4.120 0.073 0.000 0.248 224 V C 2.509 178.667 176.094 0.108 0.000 1.055 224 V CA 2.209 64.614 62.300 0.175 0.000 1.049 224 V CB -0.739 31.188 31.823 0.173 0.000 0.662 224 V HN 0.282 nan 8.190 nan 0.000 0.455 225 R N 0.086 120.622 120.500 0.060 0.000 2.092 225 R HA -0.113 4.271 4.340 0.073 0.000 0.231 225 R C 2.261 178.553 176.300 -0.014 0.000 1.119 225 R CA 1.366 57.488 56.100 0.036 0.000 0.970 225 R CB -0.361 29.962 30.300 0.039 0.000 0.864 225 R HN 0.502 nan 8.270 nan 0.000 0.440 226 N N -0.008 118.624 118.700 -0.114 0.000 2.149 226 N HA -0.187 4.597 4.740 0.073 0.000 0.188 226 N C 1.284 176.622 175.510 -0.287 0.000 1.019 226 N CA 1.143 54.050 53.050 -0.237 0.000 0.857 226 N CB -0.275 37.985 38.487 -0.378 0.000 0.997 226 N HN 0.289 nan 8.380 nan 0.000 0.426 227 W N 1.884 123.054 121.300 -0.217 0.000 2.338 227 W HA -0.179 4.525 4.660 0.074 0.000 0.304 227 W C 2.441 178.905 176.519 -0.092 0.000 1.212 227 W CA 0.830 58.061 57.345 -0.190 0.000 1.264 227 W CB -0.338 28.979 29.460 -0.238 0.000 1.142 227 W HN 0.230 nan 8.180 nan 0.000 0.512 228 Q N 0.084 119.971 119.800 0.145 0.000 2.124 228 Q HA -0.157 4.226 4.340 0.073 0.000 0.202 228 Q C 2.083 178.126 176.000 0.073 0.000 0.977 228 Q CA 1.509 57.369 55.803 0.096 0.000 0.850 228 Q CB -0.775 28.006 28.738 0.071 0.000 0.901 228 Q HN 0.388 nan 8.270 nan 0.000 0.429 229 L N 0.754 122.006 121.223 0.047 0.000 2.072 229 L HA -0.095 4.289 4.340 0.073 0.000 0.205 229 L C 2.470 179.383 176.870 0.071 0.000 1.079 229 L CA 0.699 55.570 54.840 0.052 0.000 0.752 229 L CB -0.687 41.395 42.059 0.038 0.000 0.906 229 L HN 0.202 nan 8.230 nan 0.000 0.436 230 V N -2.497 117.442 119.914 0.043 0.000 2.867 230 V HA -0.105 4.059 4.120 0.073 0.000 0.260 230 V C 2.507 178.698 176.094 0.162 0.000 1.099 230 V CA 1.358 63.728 62.300 0.116 0.000 1.122 230 V CB -1.158 30.644 31.823 -0.035 0.000 0.708 230 V HN 0.301 nan 8.190 nan 0.000 0.490 231 A N 0.681 123.573 122.820 0.120 0.000 2.070 231 A HA 0.208 4.571 4.320 0.073 0.000 0.220 231 A C 2.301 179.936 177.584 0.085 0.000 1.159 231 A CA 1.693 53.794 52.037 0.108 0.000 0.656 231 A CB -0.704 18.352 19.000 0.093 0.000 0.800 231 A HN 1.026 nan 8.150 nan 0.000 0.453 232 A N -0.824 122.046 122.820 0.084 0.000 2.238 232 A HA 0.409 4.772 4.320 0.073 0.000 0.208 232 A C 0.483 178.100 177.584 0.055 0.000 1.177 232 A CA 0.467 52.545 52.037 0.069 0.000 0.804 232 A CB -0.141 18.905 19.000 0.076 0.000 0.823 232 A HN 0.333 nan 8.150 nan 0.000 0.482 233 V N 0.816 120.751 119.914 0.035 0.000 2.266 233 V HA 0.191 4.354 4.120 0.073 0.000 0.271 233 V C -1.888 174.132 176.094 -0.124 0.000 1.032 233 V CA -1.032 61.215 62.300 -0.089 0.000 0.806 233 V CB 1.084 32.711 31.823 -0.326 0.000 1.052 233 V HN 0.167 nan 8.190 nan 0.000 0.449 234 P HA -0.193 nan 4.420 nan 0.000 0.217 234 P C 1.885 179.154 177.300 -0.052 0.000 1.148 234 P CA 0.915 64.003 63.100 -0.020 0.000 0.834 234 P CB 0.310 32.012 31.700 0.004 0.000 0.783 235 L N -1.228 119.912 121.223 -0.138 0.000 2.043 235 L HA -0.158 4.225 4.340 0.073 0.000 0.212 235 L C 2.003 178.812 176.870 -0.102 0.000 1.075 235 L CA 1.807 56.546 54.840 -0.168 0.000 0.752 235 L CB -1.284 40.624 42.059 -0.253 0.000 0.891 235 L HN -0.044 nan 8.230 nan 0.000 0.432 236 F N -1.267 118.652 119.950 -0.053 0.000 2.771 236 F HA -0.107 4.460 4.527 0.068 0.000 0.299 236 F C 2.193 177.969 175.800 -0.039 0.000 1.177 236 F CA -0.075 57.875 58.000 -0.083 0.000 1.450 236 F CB -0.248 38.673 39.000 -0.131 0.000 1.114 236 F HN 0.245 nan 8.300 nan 0.000 0.587 237 Q N 0.650 120.525 119.800 0.126 0.000 2.364 237 Q HA -0.148 4.236 4.340 0.073 0.000 0.207 237 Q C 1.517 177.552 176.000 0.059 0.000 0.970 237 Q CA 0.888 56.740 55.803 0.082 0.000 0.888 237 Q CB -0.165 28.604 28.738 0.052 0.000 0.951 237 Q HN 0.447 nan 8.270 nan 0.000 0.469 238 K N 0.209 120.641 120.400 0.052 0.000 2.525 238 K HA 0.072 4.436 4.320 0.073 0.000 0.192 238 K C 0.069 176.686 176.600 0.027 0.000 1.029 238 K CA 0.242 56.544 56.287 0.025 0.000 1.029 238 K CB 0.215 32.714 32.500 -0.002 0.000 0.814 238 K HN 0.130 nan 8.250 nan 0.000 0.503 239 L N 0.772 122.024 121.223 0.049 0.000 2.307 239 L HA 0.308 4.691 4.340 0.073 0.000 0.282 239 L C 0.836 177.726 176.870 0.033 0.000 1.051 239 L CA -0.907 53.950 54.840 0.030 0.000 0.804 239 L CB 1.364 43.432 42.059 0.015 0.000 1.197 239 L HN 0.031 nan 8.230 nan 0.000 0.431 240 G N 2.107 110.920 108.800 0.022 0.000 2.616 240 G HA2 0.274 4.278 3.960 0.073 0.000 0.268 240 G HA3 0.274 4.278 3.960 0.073 0.000 0.268 240 G C -1.915 173.011 174.900 0.044 0.000 1.213 240 G CA -0.934 44.183 45.100 0.027 0.000 0.926 240 G HN 0.448 nan 8.290 nan 0.000 0.523 241 P HA -0.161 nan 4.420 nan 0.000 0.215 241 P C 2.154 179.509 177.300 0.091 0.000 1.157 241 P CA 2.368 65.511 63.100 0.072 0.000 0.874 241 P CB 0.118 31.839 31.700 0.035 0.000 0.790 242 A N -0.738 122.115 122.820 0.055 0.000 1.858 242 A HA -0.165 4.199 4.320 0.073 0.000 0.216 242 A C 2.373 179.981 177.584 0.041 0.000 1.190 242 A CA 2.056 54.123 52.037 0.050 0.000 0.617 242 A CB -1.691 17.325 19.000 0.026 0.000 0.827 242 A HN 0.039 nan 8.150 nan 0.000 0.443 243 V N -0.041 119.883 119.914 0.017 0.000 2.427 243 V HA -0.228 3.936 4.120 0.073 0.000 0.248 243 V C 2.503 178.573 176.094 -0.040 0.000 1.051 243 V CA 1.696 63.987 62.300 -0.015 0.000 1.048 243 V CB -0.736 31.072 31.823 -0.026 0.000 0.666 243 V HN 0.570 nan 8.190 nan 0.000 0.456 244 L N -0.344 120.875 121.223 -0.007 0.000 2.013 244 L HA -0.212 4.171 4.340 0.073 0.000 0.212 244 L C 2.488 179.322 176.870 -0.061 0.000 1.073 244 L CA 1.595 56.412 54.840 -0.038 0.000 0.753 244 L CB -0.290 41.843 42.059 0.123 0.000 0.890 244 L HN 0.203 nan 8.230 nan 0.000 0.432 245 V N -0.368 119.630 119.914 0.141 0.000 2.287 245 V HA -0.285 3.879 4.120 0.073 0.000 0.248 245 V C 2.506 178.641 176.094 0.068 0.000 1.053 245 V CA 1.790 64.227 62.300 0.227 0.000 1.027 245 V CB -0.550 31.469 31.823 0.327 0.000 0.646 245 V HN 0.467 nan 8.190 nan 0.000 0.447 246 E N -0.172 120.033 120.200 0.008 0.000 2.110 246 E HA -0.165 4.229 4.350 0.073 0.000 0.193 246 E C 2.206 178.743 176.600 -0.104 0.000 0.988 246 E CA 1.140 57.519 56.400 -0.035 0.000 0.804 246 E CB -0.305 29.373 29.700 -0.036 0.000 0.745 246 E HN 0.444 nan 8.360 nan 0.000 0.458 247 I N 0.558 121.015 120.570 -0.190 0.000 2.202 247 I HA -0.171 4.043 4.170 0.073 0.000 0.242 247 I C 2.488 178.380 176.117 -0.375 0.000 1.091 247 I CA 0.678 61.791 61.300 -0.311 0.000 1.368 247 I CB -1.231 36.473 38.000 -0.493 0.000 1.058 247 I HN -0.069 nan 8.210 nan 0.000 0.410 248 V N 1.052 120.684 119.914 -0.470 0.000 2.407 248 V HA -0.242 3.921 4.120 0.073 0.000 0.248 248 V C 2.677 178.623 176.094 -0.245 0.000 1.055 248 V CA 1.557 63.496 62.300 -0.603 0.000 1.049 248 V CB -0.756 30.292 31.823 -1.292 0.000 0.662 248 V HN 0.371 nan 8.190 nan 0.000 0.455 249 R N -0.147 120.333 120.500 -0.034 0.000 2.120 249 R HA -0.092 4.291 4.340 0.073 0.000 0.234 249 R C 2.249 178.523 176.300 -0.042 0.000 1.123 249 R CA 1.471 57.602 56.100 0.051 0.000 0.975 249 R CB -0.355 29.954 30.300 0.015 0.000 0.866 249 R HN 0.551 nan 8.270 nan 0.000 0.446 250 A N 0.593 123.357 122.820 -0.094 0.000 2.030 250 A HA 0.141 4.505 4.320 0.073 0.000 0.215 250 A C 0.957 178.486 177.584 -0.092 0.000 1.164 250 A CA -0.025 51.953 52.037 -0.098 0.000 0.697 250 A CB 0.097 19.046 19.000 -0.086 0.000 0.827 250 A HN 0.069 nan 8.150 nan 0.000 0.457 251 L N 0.454 121.611 121.223 -0.109 0.000 2.439 251 L HA 0.432 4.816 4.340 0.073 0.000 0.269 251 L C 0.839 177.689 176.870 -0.032 0.000 1.179 251 L CA -0.212 54.588 54.840 -0.067 0.000 0.828 251 L CB 0.495 42.477 42.059 -0.129 0.000 1.106 251 L HN 0.422 nan 8.230 nan 0.000 0.467 252 R N 2.548 123.062 120.500 0.022 0.000 2.480 252 R HA 0.793 5.177 4.340 0.073 0.000 0.306 252 R C -0.480 175.868 176.300 0.080 0.000 0.958 252 R CA -0.200 55.926 56.100 0.044 0.000 0.861 252 R CB 1.264 31.603 30.300 0.066 0.000 1.171 252 R HN 0.800 nan 8.270 nan 0.000 0.445 253 A N 1.922 124.784 122.820 0.069 0.000 2.327 253 A HA 0.771 5.135 4.320 0.073 0.000 0.283 253 A C 0.270 177.917 177.584 0.104 0.000 1.127 253 A CA -0.513 51.577 52.037 0.088 0.000 0.810 253 A CB 0.474 19.511 19.000 0.061 0.000 1.066 253 A HN 0.924 nan 8.150 nan 0.000 0.492 254 R N 1.109 121.685 120.500 0.126 0.000 2.584 254 R HA 0.513 4.897 4.340 0.073 0.000 0.276 254 R C -1.580 174.783 176.300 0.106 0.000 1.046 254 R CA -0.276 55.897 56.100 0.121 0.000 0.906 254 R CB 1.842 32.241 30.300 0.164 0.000 1.215 254 R HN 0.648 nan 8.270 nan 0.000 0.449 255 T N 3.082 117.683 114.554 0.079 0.000 2.797 255 T HA 0.434 4.827 4.350 0.073 0.000 0.279 255 T C -0.905 173.824 174.700 0.048 0.000 0.991 255 T CA -0.485 61.653 62.100 0.062 0.000 0.979 255 T CB 1.547 70.445 68.868 0.051 0.000 0.943 255 T HN 0.248 nan 8.240 nan 0.000 0.444 256 V N 6.496 126.432 119.914 0.036 0.000 2.448 256 V HA 0.443 4.607 4.120 0.073 0.000 0.295 256 V C -2.087 174.010 176.094 0.005 0.000 1.025 256 V CA -2.207 60.102 62.300 0.015 0.000 0.859 256 V CB 1.634 33.454 31.823 -0.006 0.000 0.988 256 V HN 0.708 nan 8.190 nan 0.000 0.431 257 P HA 0.207 nan 4.420 nan 0.000 0.272 257 P C -0.303 176.989 177.300 -0.014 0.000 1.230 257 P CA -0.157 62.941 63.100 -0.003 0.000 0.788 257 P CB 0.821 32.520 31.700 -0.002 0.000 0.949 258 A N 1.539 124.351 122.820 -0.014 0.000 2.566 258 A HA 0.367 4.730 4.320 0.073 0.000 0.245 258 A C 1.546 179.113 177.584 -0.028 0.000 1.056 258 A CA 0.930 52.953 52.037 -0.022 0.000 0.757 258 A CB -1.641 17.349 19.000 -0.017 0.000 0.979 258 A HN 0.907 nan 8.150 nan 0.000 0.508 259 G N 0.997 109.773 108.800 -0.040 0.000 2.225 259 G HA2 0.125 4.129 3.960 0.073 0.000 0.254 259 G HA3 0.125 4.129 3.960 0.073 0.000 0.254 259 G C 0.625 175.496 174.900 -0.049 0.000 0.988 259 G CA 0.486 45.559 45.100 -0.045 0.000 0.625 259 G HN 2.245 nan 8.290 nan 0.000 0.527 260 A N 0.379 123.171 122.820 -0.046 0.000 2.388 260 A HA 0.687 5.051 4.320 0.073 0.000 0.257 260 A C 0.806 178.351 177.584 -0.066 0.000 1.095 260 A CA 0.269 52.279 52.037 -0.045 0.000 0.791 260 A CB 0.928 19.909 19.000 -0.031 0.000 1.029 260 A HN 1.175 nan 8.150 nan 0.000 0.489 261 V N 3.403 123.281 119.914 -0.060 0.000 2.655 261 V HA 0.015 4.178 4.120 0.073 0.000 0.300 261 V C 0.985 177.027 176.094 -0.087 0.000 1.044 261 V CA 0.917 63.172 62.300 -0.074 0.000 1.095 261 V CB 0.434 32.227 31.823 -0.052 0.000 0.952 261 V HN 0.828 nan 8.190 nan 0.000 0.485 262 I N 2.308 122.799 120.570 -0.131 0.000 3.518 262 I HA 0.167 4.380 4.170 0.073 0.000 0.260 262 I C 0.515 176.560 176.117 -0.121 0.000 1.148 262 I CA 0.598 61.787 61.300 -0.184 0.000 1.440 262 I CB 0.485 38.298 38.000 -0.312 0.000 1.485 262 I HN 0.488 nan 8.210 nan 0.000 0.456 263 C N 1.608 120.854 119.300 -0.089 0.000 2.493 263 C HA 0.573 5.077 4.460 0.073 0.000 0.326 263 C C -0.000 174.974 174.990 -0.026 0.000 1.200 263 C CA -0.660 58.360 59.018 0.003 0.000 1.739 263 C CB 1.455 29.233 27.740 0.065 0.000 2.300 263 C HN 0.285 nan 8.230 nan 0.000 0.500 264 R N 1.739 122.236 120.500 -0.005 0.000 2.494 264 R HA 0.505 4.889 4.340 0.073 0.000 0.305 264 R C -0.369 175.923 176.300 -0.013 0.000 0.959 264 R CA -0.549 55.540 56.100 -0.017 0.000 0.864 264 R CB 1.773 32.065 30.300 -0.013 0.000 1.159 264 R HN 0.804 nan 8.270 nan 0.000 0.446 265 I N 1.968 122.525 120.570 -0.021 0.000 2.845 265 I HA -0.078 4.135 4.170 0.073 0.000 0.296 265 I C 1.097 177.206 176.117 -0.014 0.000 1.216 265 I CA 1.925 63.214 61.300 -0.018 0.000 1.438 265 I CB 0.443 38.429 38.000 -0.024 0.000 1.342 265 I HN 1.005 nan 8.210 nan 0.000 0.577 266 G N 4.669 113.462 108.800 -0.011 0.000 2.225 266 G HA2 -0.320 3.683 3.960 0.073 0.000 0.254 266 G HA3 -0.320 3.683 3.960 0.073 0.000 0.254 266 G C 0.298 175.192 174.900 -0.010 0.000 0.988 266 G CA 0.360 45.454 45.100 -0.010 0.000 0.625 266 G HN 0.743 nan 8.290 nan 0.000 0.527 267 E N 2.256 122.452 120.200 -0.008 0.000 2.366 267 E HA 0.417 4.811 4.350 0.073 0.000 0.266 267 E C -1.943 174.650 176.600 -0.012 0.000 1.051 267 E CA -1.746 54.649 56.400 -0.007 0.000 0.884 267 E CB 1.073 30.772 29.700 -0.001 0.000 1.006 267 E HN 0.219 nan 8.360 nan 0.000 0.417 268 P HA 0.086 nan 4.420 nan 0.000 0.276 268 P C -0.565 176.713 177.300 -0.037 0.000 1.230 268 P CA -0.290 62.794 63.100 -0.026 0.000 0.776 268 P CB 0.955 32.640 31.700 -0.025 0.000 0.888 269 G N 2.371 111.138 108.800 -0.055 0.000 2.333 269 G HA2 0.286 4.290 3.960 0.073 0.000 0.290 269 G HA3 0.286 4.290 3.960 0.073 0.000 0.290 269 G C 0.360 175.188 174.900 -0.119 0.000 1.150 269 G CA -0.435 44.614 45.100 -0.085 0.000 0.895 269 G HN 0.581 nan 8.290 nan 0.000 0.444 270 D N 0.921 121.236 120.400 -0.142 0.000 2.527 270 D HA 0.077 4.760 4.640 0.073 0.000 0.224 270 D C 0.648 176.786 176.300 -0.271 0.000 1.217 270 D CA -0.340 53.556 54.000 -0.173 0.000 0.819 270 D CB 0.438 41.150 40.800 -0.145 0.000 1.061 270 D HN 0.664 nan 8.370 nan 0.000 0.515 271 R N -0.571 119.740 120.500 -0.315 0.000 2.728 271 R HA 0.554 4.937 4.340 0.073 0.000 0.274 271 R C -1.356 174.627 176.300 -0.529 0.000 1.032 271 R CA -0.921 54.914 56.100 -0.441 0.000 0.866 271 R CB 0.838 30.786 30.300 -0.587 0.000 1.263 271 R HN 0.070 nan 8.270 nan 0.000 0.475 272 M N 0.062 119.267 119.600 -0.659 0.000 2.691 272 M HA 0.729 5.252 4.480 0.073 0.000 0.293 272 M C -1.648 174.052 176.300 -1.001 0.000 1.259 272 M CA -0.842 54.028 55.300 -0.716 0.000 0.827 272 M CB 2.203 34.398 32.600 -0.675 0.000 1.753 272 M HN 0.448 nan 8.290 nan 0.000 0.465 273 F N 0.275 119.701 119.950 -0.873 0.000 2.577 273 F HA 0.761 5.327 4.527 0.066 0.000 0.318 273 F C -1.308 173.931 175.800 -0.936 0.000 1.065 273 F CA -0.540 56.950 58.000 -0.849 0.000 0.929 273 F CB 2.070 40.363 39.000 -1.179 0.000 1.237 273 F HN 0.423 nan 8.300 nan 0.000 0.468 274 F N 1.027 120.998 119.950 0.035 0.000 2.520 274 F HA 0.615 5.174 4.527 0.052 0.000 0.322 274 F C -0.474 175.414 175.800 0.146 0.000 1.103 274 F CA -1.281 56.787 58.000 0.115 0.000 0.926 274 F CB 1.641 40.727 39.000 0.144 0.000 1.154 274 F HN 0.002 nan 8.300 nan 0.000 0.453 275 V N 4.197 124.300 119.914 0.315 0.000 2.432 275 V HA 0.133 4.297 4.120 0.073 0.000 0.271 275 V C 0.487 176.701 176.094 0.200 0.000 1.046 275 V CA -0.170 62.280 62.300 0.251 0.000 0.945 275 V CB 1.093 33.046 31.823 0.217 0.000 0.992 275 V HN 0.814 nan 8.190 nan 0.000 0.471 276 V N 3.383 123.401 119.914 0.172 0.000 2.581 276 V HA 0.202 4.365 4.120 0.073 0.000 0.240 276 V C 0.683 176.836 176.094 0.098 0.000 1.054 276 V CA 0.910 63.290 62.300 0.132 0.000 1.076 276 V CB 0.209 32.107 31.823 0.126 0.000 0.748 276 V HN 0.944 nan 8.190 nan 0.000 0.474 277 E N -1.772 118.483 120.200 0.092 0.000 2.352 277 E HA 0.482 4.875 4.350 0.073 0.000 0.280 277 E C -0.162 176.475 176.600 0.060 0.000 0.930 277 E CA 0.348 56.788 56.400 0.067 0.000 0.765 277 E CB 1.921 31.656 29.700 0.058 0.000 1.219 277 E HN 0.370 nan 8.360 nan 0.000 0.434 278 G N 1.763 110.589 108.800 0.044 0.000 2.568 278 G HA2 -0.048 3.955 3.960 0.073 0.000 0.222 278 G HA3 -0.048 3.955 3.960 0.073 0.000 0.222 278 G C -0.697 174.221 174.900 0.029 0.000 1.321 278 G CA -0.246 44.873 45.100 0.031 0.000 0.893 278 G HN 1.323 nan 8.290 nan 0.000 0.569 279 S N -1.932 113.775 115.700 0.012 0.000 2.570 279 S HA 0.891 5.404 4.470 0.073 0.000 0.270 279 S C -0.483 174.092 174.600 -0.042 0.000 1.149 279 S CA 0.345 58.542 58.200 -0.005 0.000 0.837 279 S CB 1.676 64.865 63.200 -0.018 0.000 1.124 279 S HN 2.406 nan 8.310 nan 0.000 0.465 280 V N -1.198 118.663 119.914 -0.088 0.000 2.960 280 V HA 0.943 5.106 4.120 0.073 0.000 0.315 280 V C -0.193 175.776 176.094 -0.207 0.000 1.087 280 V CA -0.616 61.569 62.300 -0.192 0.000 0.982 280 V CB 1.578 33.173 31.823 -0.380 0.000 1.039 280 V HN 1.084 nan 8.190 nan 0.000 0.437 281 S N 1.836 117.403 115.700 -0.222 0.000 2.474 281 S HA 0.641 5.154 4.470 0.073 0.000 0.321 281 S C -0.633 173.831 174.600 -0.227 0.000 1.080 281 S CA -0.486 57.603 58.200 -0.184 0.000 1.106 281 S CB 0.960 64.083 63.200 -0.130 0.000 0.984 281 S HN 0.894 nan 8.310 nan 0.000 0.464 282 V N 5.142 124.930 119.914 -0.209 0.000 2.408 282 V HA 0.410 4.574 4.120 0.073 0.000 0.267 282 V C 0.952 176.969 176.094 -0.129 0.000 1.047 282 V CA -0.403 61.780 62.300 -0.195 0.000 0.937 282 V CB 0.775 32.496 31.823 -0.170 0.000 0.999 282 V HN 1.009 nan 8.190 nan 0.000 0.472 283 A N 4.211 126.961 122.820 -0.116 0.000 3.033 283 A HA 0.371 4.735 4.320 0.073 0.000 0.250 283 A C 1.057 178.603 177.584 -0.063 0.000 1.633 283 A CA -0.220 51.767 52.037 -0.083 0.000 1.290 283 A CB -0.968 17.986 19.000 -0.077 0.000 1.048 283 A HN 0.881 nan 8.150 nan 0.000 0.648 284 T N -2.669 111.849 114.554 -0.060 0.000 2.788 284 T HA 0.321 4.715 4.350 0.073 0.000 0.287 284 T C -1.413 173.264 174.700 -0.038 0.000 1.007 284 T CA -1.250 60.823 62.100 -0.044 0.000 1.005 284 T CB 0.223 69.067 68.868 -0.040 0.000 1.012 284 T HN 0.101 nan 8.240 nan 0.000 0.530 285 P HA -0.139 nan 4.420 nan 0.000 0.219 285 P C -0.092 177.191 177.300 -0.027 0.000 1.158 285 P CA 1.366 64.451 63.100 -0.026 0.000 0.895 285 P CB -0.160 31.528 31.700 -0.020 0.000 0.792 286 N N -0.957 117.726 118.700 -0.028 0.000 2.558 286 N HA 0.264 5.048 4.740 0.073 0.000 0.242 286 N C -2.711 172.776 175.510 -0.039 0.000 0.979 286 N CA -1.622 51.410 53.050 -0.030 0.000 0.931 286 N CB 0.465 38.937 38.487 -0.025 0.000 1.122 286 N HN 0.017 nan 8.380 nan 0.000 0.508 287 P HA -0.021 nan 4.420 nan 0.000 0.265 287 P C -0.753 176.511 177.300 -0.060 0.000 1.187 287 P CA -0.019 63.046 63.100 -0.058 0.000 0.766 287 P CB 0.680 32.344 31.700 -0.060 0.000 0.820 288 V N 2.964 122.833 119.914 -0.075 0.000 2.417 288 V HA 0.249 4.412 4.120 0.073 0.000 0.291 288 V C 0.304 176.341 176.094 -0.094 0.000 1.024 288 V CA -0.554 61.701 62.300 -0.075 0.000 0.861 288 V CB 1.384 33.164 31.823 -0.072 0.000 0.985 288 V HN 0.504 nan 8.190 nan 0.000 0.436 289 E N 5.005 125.158 120.200 -0.078 0.000 2.130 289 E HA 0.478 4.872 4.350 0.073 0.000 0.284 289 E C -1.213 175.342 176.600 -0.075 0.000 1.018 289 E CA -0.481 55.870 56.400 -0.082 0.000 0.817 289 E CB 0.846 30.509 29.700 -0.061 0.000 1.078 289 E HN 0.614 nan 8.360 nan 0.000 0.396 290 L N 4.058 125.229 121.223 -0.088 0.000 2.307 290 L HA 0.545 4.929 4.340 0.073 0.000 0.282 290 L C 0.756 177.614 176.870 -0.020 0.000 1.051 290 L CA -0.711 54.094 54.840 -0.059 0.000 0.804 290 L CB 1.600 43.624 42.059 -0.060 0.000 1.197 290 L HN 0.628 nan 8.230 nan 0.000 0.431 291 G N 2.283 111.080 108.800 -0.005 0.000 2.753 291 G HA2 0.580 4.583 3.960 0.073 0.000 0.285 291 G HA3 0.580 4.583 3.960 0.073 0.000 0.285 291 G C -2.774 172.154 174.900 0.047 0.000 1.344 291 G CA -1.574 43.536 45.100 0.017 0.000 1.050 291 G HN 0.315 nan 8.290 nan 0.000 0.532 292 P HA 0.180 nan 4.420 nan 0.000 0.262 292 P C 0.905 178.248 177.300 0.071 0.000 1.182 292 P CA 1.803 64.946 63.100 0.072 0.000 0.761 292 P CB 0.887 32.621 31.700 0.057 0.000 0.795 293 G N 1.659 110.519 108.800 0.101 0.000 2.241 293 G HA2 -0.195 3.808 3.960 0.073 0.000 0.244 293 G HA3 -0.195 3.808 3.960 0.073 0.000 0.244 293 G C 0.495 175.480 174.900 0.143 0.000 0.998 293 G CA 0.037 45.196 45.100 0.098 0.000 0.621 293 G HN 0.849 nan 8.290 nan 0.000 0.519 294 A N 0.107 122.989 122.820 0.104 0.000 2.346 294 A HA 0.784 5.148 4.320 0.073 0.000 0.252 294 A C 0.015 177.684 177.584 0.142 0.000 1.089 294 A CA 0.669 52.715 52.037 0.016 0.000 0.797 294 A CB 0.153 19.132 19.000 -0.035 0.000 1.047 294 A HN 1.669 nan 8.150 nan 0.000 0.494 295 F N -1.439 118.586 119.950 0.124 0.000 2.588 295 F HA 0.849 5.417 4.527 0.068 0.000 0.314 295 F C -0.889 174.933 175.800 0.038 0.000 1.069 295 F CA -1.989 55.962 58.000 -0.082 0.000 0.931 295 F CB 1.256 40.132 39.000 -0.206 0.000 1.260 295 F HN 0.636 nan 8.300 nan 0.000 0.465 296 F N -1.183 118.807 119.950 0.068 0.000 2.654 296 F HA 0.769 5.322 4.527 0.042 0.000 0.308 296 F C 0.177 175.986 175.800 0.015 0.000 1.108 296 F CA -1.059 56.962 58.000 0.036 0.000 0.957 296 F CB 1.785 40.774 39.000 -0.018 0.000 1.309 296 F HN 1.203 nan 8.300 nan 0.000 0.446 297 G N 0.995 109.892 108.800 0.162 0.000 2.176 297 G HA2 -0.279 3.725 3.960 0.073 0.000 0.232 297 G HA3 -0.279 3.725 3.960 0.073 0.000 0.232 297 G C 0.842 175.600 174.900 -0.238 0.000 0.986 297 G CA 0.315 45.411 45.100 -0.007 0.000 0.643 297 G HN 1.104 nan 8.290 nan 0.000 0.522 298 E N 0.741 120.798 120.200 -0.237 0.000 2.152 298 E HA -0.011 4.382 4.350 0.073 0.000 0.192 298 E C 2.327 178.784 176.600 -0.238 0.000 0.983 298 E CA 1.273 57.427 56.400 -0.410 0.000 0.818 298 E CB -0.505 28.987 29.700 -0.346 0.000 0.758 298 E HN 0.610 nan 8.360 nan 0.000 0.467 299 M N 1.088 120.638 119.600 -0.083 0.000 2.086 299 M HA -0.080 4.443 4.480 0.073 0.000 0.261 299 M C 2.551 178.810 176.300 -0.067 0.000 1.067 299 M CA 2.109 57.391 55.300 -0.031 0.000 1.116 299 M CB -0.353 32.254 32.600 0.011 0.000 1.348 299 M HN 0.249 nan 8.290 nan 0.000 0.407 300 A N 0.276 123.037 122.820 -0.098 0.000 1.930 300 A HA -0.091 4.272 4.320 0.073 0.000 0.217 300 A C 2.079 179.576 177.584 -0.145 0.000 1.175 300 A CA 1.270 53.248 52.037 -0.099 0.000 0.627 300 A CB -0.886 18.061 19.000 -0.089 0.000 0.815 300 A HN 0.464 nan 8.150 nan 0.000 0.443 301 L N -0.438 120.618 121.223 -0.279 0.000 2.141 301 L HA -0.137 4.247 4.340 0.073 0.000 0.209 301 L C 2.283 179.066 176.870 -0.145 0.000 1.094 301 L CA 0.583 55.200 54.840 -0.373 0.000 0.763 301 L CB -0.437 41.018 42.059 -1.008 0.000 0.908 301 L HN 0.319 nan 8.230 nan 0.000 0.437 302 I N -0.296 120.231 120.570 -0.073 0.000 2.235 302 I HA -0.162 4.051 4.170 0.073 0.000 0.241 302 I C 2.753 178.898 176.117 0.047 0.000 1.085 302 I CA 1.756 63.102 61.300 0.077 0.000 1.378 302 I CB -1.076 36.992 38.000 0.114 0.000 1.076 302 I HN 0.296 nan 8.210 nan 0.000 0.415 303 S N 0.235 115.944 115.700 0.015 0.000 2.446 303 S HA 0.117 4.631 4.470 0.073 0.000 0.225 303 S C 1.825 176.428 174.600 0.006 0.000 1.016 303 S CA 0.717 58.927 58.200 0.016 0.000 0.943 303 S CB 0.084 63.291 63.200 0.012 0.000 0.786 303 S HN 0.581 nan 8.310 nan 0.000 0.508 304 G N 0.936 109.729 108.800 -0.011 0.000 2.179 304 G HA2 -0.213 3.790 3.960 0.073 0.000 0.260 304 G HA3 -0.213 3.790 3.960 0.073 0.000 0.260 304 G C -0.106 174.784 174.900 -0.017 0.000 0.977 304 G CA 0.306 45.397 45.100 -0.015 0.000 0.641 304 G HN 0.545 nan 8.290 nan 0.000 0.533 305 E N 0.957 121.147 120.200 -0.016 0.000 2.371 305 E HA 0.413 4.806 4.350 0.073 0.000 0.257 305 E C -2.015 174.573 176.600 -0.021 0.000 1.134 305 E CA -1.725 54.667 56.400 -0.013 0.000 0.919 305 E CB 0.220 29.916 29.700 -0.007 0.000 1.025 305 E HN 0.198 nan 8.360 nan 0.000 0.438 306 P HA 0.026 nan 4.420 nan 0.000 0.271 306 P C -0.442 176.848 177.300 -0.017 0.000 1.244 306 P CA -0.094 62.995 63.100 -0.017 0.000 0.793 306 P CB 0.394 32.087 31.700 -0.013 0.000 0.984 307 E N -0.089 120.103 120.200 -0.014 0.000 2.529 307 E HA -0.032 4.362 4.350 0.073 0.000 0.259 307 E C 0.980 177.575 176.600 -0.007 0.000 0.966 307 E CA 0.568 56.964 56.400 -0.007 0.000 0.937 307 E CB 0.101 29.804 29.700 0.004 0.000 0.923 307 E HN 0.335 nan 8.360 nan 0.000 0.468 308 S N 2.468 118.165 115.700 -0.005 0.000 2.461 308 S HA 0.208 4.721 4.470 0.073 0.000 0.228 308 S C 0.570 175.161 174.600 -0.015 0.000 1.005 308 S CA 0.158 58.353 58.200 -0.008 0.000 0.942 308 S CB 0.397 63.595 63.200 -0.003 0.000 0.776 308 S HN 0.493 nan 8.310 nan 0.000 0.514 309 A N 0.248 123.056 122.820 -0.019 0.000 2.604 309 A HA 0.629 4.992 4.320 0.073 0.000 0.295 309 A C -0.494 177.061 177.584 -0.048 0.000 1.067 309 A CA -0.743 51.272 52.037 -0.037 0.000 0.683 309 A CB 0.628 19.599 19.000 -0.048 0.000 1.281 309 A HN 0.112 nan 8.150 nan 0.000 0.407 310 T N 1.164 115.681 114.554 -0.062 0.000 2.884 310 T HA 0.497 4.890 4.350 0.073 0.000 0.298 310 T C -0.234 174.386 174.700 -0.134 0.000 0.998 310 T CA 0.066 62.118 62.100 -0.079 0.000 1.124 310 T CB 0.571 69.397 68.868 -0.069 0.000 0.931 310 T HN 0.683 nan 8.240 nan 0.000 0.531 311 V N 3.304 123.109 119.914 -0.182 0.000 2.487 311 V HA 0.566 4.729 4.120 0.073 0.000 0.298 311 V C -0.129 175.788 176.094 -0.296 0.000 1.028 311 V CA -0.726 61.376 62.300 -0.330 0.000 0.860 311 V CB 1.965 33.426 31.823 -0.604 0.000 0.991 311 V HN 0.954 nan 8.190 nan 0.000 0.427 312 S N 2.240 117.778 115.700 -0.269 0.000 2.599 312 S HA 0.807 5.320 4.470 0.073 0.000 0.294 312 S C 0.052 174.537 174.600 -0.193 0.000 1.094 312 S CA -0.500 57.583 58.200 -0.195 0.000 0.931 312 S CB 1.944 65.065 63.200 -0.131 0.000 1.093 312 S HN 1.098 nan 8.310 nan 0.000 0.488 313 A N 0.936 123.675 122.820 -0.134 0.000 2.491 313 A HA 0.558 4.921 4.320 0.073 0.000 0.261 313 A C 1.171 178.705 177.584 -0.084 0.000 1.101 313 A CA 0.143 52.121 52.037 -0.097 0.000 0.772 313 A CB -0.287 18.678 19.000 -0.058 0.000 1.043 313 A HN 1.028 nan 8.150 nan 0.000 0.501 314 A N 2.794 125.566 122.820 -0.080 0.000 1.861 314 A HA 0.287 4.650 4.320 0.073 0.000 0.212 314 A C 1.508 179.067 177.584 -0.042 0.000 1.199 314 A CA 1.797 53.795 52.037 -0.065 0.000 0.613 314 A CB -0.624 18.336 19.000 -0.067 0.000 0.846 314 A HN 1.205 nan 8.150 nan 0.000 0.446 315 T N -3.952 110.583 114.554 -0.031 0.000 2.905 315 T HA 0.500 4.893 4.350 0.073 0.000 0.283 315 T C -0.057 174.636 174.700 -0.012 0.000 1.031 315 T CA -0.262 61.828 62.100 -0.017 0.000 1.002 315 T CB 0.756 69.618 68.868 -0.009 0.000 1.200 315 T HN 0.038 nan 8.240 nan 0.000 0.560 316 T N 1.226 115.778 114.554 -0.003 0.000 2.871 316 T HA 0.364 4.758 4.350 0.073 0.000 0.296 316 T C -0.217 174.492 174.700 0.015 0.000 0.998 316 T CA -0.193 61.910 62.100 0.005 0.000 1.162 316 T CB 0.197 69.071 68.868 0.009 0.000 0.947 316 T HN 0.668 nan 8.240 nan 0.000 0.536 317 V N 3.354 123.281 119.914 0.022 0.000 2.735 317 V HA 0.680 4.844 4.120 0.073 0.000 0.310 317 V C -0.318 175.814 176.094 0.063 0.000 1.061 317 V CA -0.701 61.624 62.300 0.042 0.000 0.913 317 V CB 2.444 34.291 31.823 0.041 0.000 1.005 317 V HN 0.865 nan 8.190 nan 0.000 0.428 318 S N 6.634 122.382 115.700 0.079 0.000 2.442 318 S HA 0.784 5.297 4.470 0.073 0.000 0.297 318 S C -0.866 173.815 174.600 0.136 0.000 1.131 318 S CA -0.480 57.778 58.200 0.096 0.000 1.092 318 S CB 0.354 63.604 63.200 0.083 0.000 0.998 318 S HN 0.636 nan 8.310 nan 0.000 0.478 319 L N 4.148 125.468 121.223 0.161 0.000 2.309 319 L HA 0.675 5.059 4.340 0.073 0.000 0.261 319 L C -1.059 175.954 176.870 0.239 0.000 1.021 319 L CA -0.995 53.983 54.840 0.229 0.000 0.823 319 L CB 1.898 44.124 42.059 0.277 0.000 1.366 319 L HN 0.497 nan 8.230 nan 0.000 0.423 320 L N 1.120 122.523 121.223 0.301 0.000 2.381 320 L HA 0.521 4.904 4.340 0.073 0.000 0.274 320 L C -0.390 176.660 176.870 0.300 0.000 0.988 320 L CA -0.319 54.686 54.840 0.276 0.000 0.824 320 L CB 2.122 44.343 42.059 0.271 0.000 1.263 320 L HN 0.676 nan 8.230 nan 0.000 0.410 321 S N 3.185 118.970 115.700 0.143 0.000 2.537 321 S HA 0.819 5.333 4.470 0.073 0.000 0.301 321 S C -0.948 173.648 174.600 -0.006 0.000 1.092 321 S CA -0.767 57.354 58.200 -0.132 0.000 1.048 321 S CB 2.400 65.394 63.200 -0.342 0.000 1.053 321 S HN 0.412 nan 8.310 nan 0.000 0.501 322 L N 2.581 123.765 121.223 -0.066 0.000 2.406 322 L HA 0.530 4.914 4.340 0.073 0.000 0.272 322 L C -0.919 175.982 176.870 0.051 0.000 0.980 322 L CA -0.283 54.615 54.840 0.096 0.000 0.831 322 L CB 1.386 43.600 42.059 0.259 0.000 1.253 322 L HN 0.884 nan 8.230 nan 0.000 0.406 323 H N 1.234 120.259 119.070 -0.076 0.000 2.757 323 H HA 0.171 4.769 4.556 0.070 0.000 0.370 323 H C 1.363 176.678 175.328 -0.021 0.000 1.172 323 H CA 0.582 56.584 56.048 -0.075 0.000 1.426 323 H CB 0.962 30.697 29.762 -0.046 0.000 1.438 323 H HN 0.729 nan 8.280 nan 0.000 0.612 324 S N 0.913 116.636 115.700 0.039 0.000 2.387 324 S HA -0.249 4.264 4.470 0.073 0.000 0.230 324 S C 2.245 176.937 174.600 0.153 0.000 1.035 324 S CA 0.975 59.205 58.200 0.051 0.000 1.014 324 S CB -0.566 62.621 63.200 -0.022 0.000 0.836 324 S HN 0.684 nan 8.310 nan 0.000 0.466 325 A N 2.332 125.226 122.820 0.124 0.000 1.902 325 A HA -0.108 4.255 4.320 0.073 0.000 0.217 325 A C 1.975 179.616 177.584 0.095 0.000 1.181 325 A CA 1.614 53.709 52.037 0.097 0.000 0.623 325 A CB -0.707 18.333 19.000 0.067 0.000 0.818 325 A HN 0.557 nan 8.150 nan 0.000 0.443 326 D N -1.464 119.001 120.400 0.109 0.000 2.277 326 D HA -0.047 4.636 4.640 0.073 0.000 0.208 326 D C 1.533 177.907 176.300 0.124 0.000 0.962 326 D CA 0.673 54.721 54.000 0.081 0.000 0.865 326 D CB -0.277 40.554 40.800 0.052 0.000 0.939 326 D HN 0.485 nan 8.370 nan 0.000 0.510 327 F N 2.237 122.205 119.950 0.030 0.000 2.102 327 F HA -0.206 4.362 4.527 0.070 0.000 0.298 327 F C 2.287 178.121 175.800 0.056 0.000 1.105 327 F CA 1.352 59.376 58.000 0.039 0.000 1.239 327 F CB 0.016 38.994 39.000 -0.037 0.000 0.991 327 F HN -0.216 nan 8.300 nan 0.000 0.474 328 Q N 0.175 120.010 119.800 0.058 0.000 2.061 328 Q HA -0.270 4.114 4.340 0.073 0.000 0.204 328 Q C 2.458 178.409 176.000 -0.082 0.000 0.984 328 Q CA 2.137 57.918 55.803 -0.037 0.000 0.846 328 Q CB -0.858 27.915 28.738 0.058 0.000 0.902 328 Q HN 0.592 nan 8.270 nan 0.000 0.421 329 M N 0.020 119.598 119.600 -0.036 0.000 2.117 329 M HA -0.198 4.326 4.480 0.073 0.000 0.262 329 M C 2.022 178.282 176.300 -0.067 0.000 1.065 329 M CA 1.277 56.552 55.300 -0.041 0.000 1.114 329 M CB -0.119 32.467 32.600 -0.023 0.000 1.361 329 M HN 0.243 nan 8.290 nan 0.000 0.408 330 L N 0.697 121.875 121.223 -0.075 0.000 2.012 330 L HA -0.202 4.182 4.340 0.073 0.000 0.210 330 L C 2.335 179.138 176.870 -0.111 0.000 1.073 330 L CA 2.016 56.816 54.840 -0.067 0.000 0.748 330 L CB -1.186 40.886 42.059 0.022 0.000 0.891 330 L HN 0.488 nan 8.230 nan 0.000 0.431 331 C N -0.869 118.302 119.300 -0.215 0.000 2.425 331 C HA -0.111 4.393 4.460 0.073 0.000 0.277 331 C C 2.878 177.794 174.990 -0.123 0.000 1.280 331 C CA 1.143 60.037 59.018 -0.207 0.000 1.744 331 C CB -1.234 26.313 27.740 -0.321 0.000 1.989 331 C HN 0.668 nan 8.230 nan 0.000 0.491 332 S N 0.749 116.389 115.700 -0.100 0.000 2.371 332 S HA -0.120 4.394 4.470 0.073 0.000 0.224 332 S C 2.049 176.617 174.600 -0.053 0.000 1.029 332 S CA 1.475 59.637 58.200 -0.062 0.000 0.978 332 S CB -0.309 62.863 63.200 -0.047 0.000 0.833 332 S HN 0.664 nan 8.310 nan 0.000 0.466 333 S N 0.707 116.374 115.700 -0.056 0.000 2.402 333 S HA 0.050 4.564 4.470 0.073 0.000 0.229 333 S C 1.069 175.641 174.600 -0.047 0.000 1.021 333 S CA 0.598 58.771 58.200 -0.045 0.000 0.974 333 S CB 0.009 63.181 63.200 -0.046 0.000 0.800 333 S HN 0.387 nan 8.310 nan 0.000 0.484 334 S N 0.780 116.442 115.700 -0.062 0.000 2.279 334 S HA 0.407 4.921 4.470 0.073 0.000 0.176 334 S C -2.503 172.042 174.600 -0.092 0.000 1.554 334 S CA -1.551 56.608 58.200 -0.069 0.000 1.242 334 S CB 0.799 63.958 63.200 -0.068 0.000 1.163 334 S HN -0.067 nan 8.310 nan 0.000 0.449 335 P HA -0.106 nan 4.420 nan 0.000 0.219 335 P C 1.264 178.516 177.300 -0.081 0.000 1.146 335 P CA 0.870 63.929 63.100 -0.068 0.000 0.808 335 P CB 0.262 31.936 31.700 -0.043 0.000 0.779 336 E N -0.440 119.712 120.200 -0.081 0.000 2.023 336 E HA -0.182 4.212 4.350 0.073 0.000 0.196 336 E C 1.937 178.443 176.600 -0.158 0.000 1.003 336 E CA 1.120 57.466 56.400 -0.089 0.000 0.809 336 E CB -0.532 29.126 29.700 -0.070 0.000 0.755 336 E HN 0.183 nan 8.360 nan 0.000 0.449 337 I N 0.790 121.228 120.570 -0.221 0.000 2.208 337 I HA -0.304 3.910 4.170 0.073 0.000 0.245 337 I C 2.537 178.287 176.117 -0.611 0.000 1.097 337 I CA 0.981 62.013 61.300 -0.447 0.000 1.363 337 I CB -0.348 37.405 38.000 -0.411 0.000 1.051 337 I HN 0.150 nan 8.210 nan 0.000 0.413 338 A N 0.264 122.889 122.820 -0.326 0.000 1.917 338 A HA -0.270 4.094 4.320 0.073 0.000 0.219 338 A C 2.228 179.773 177.584 -0.065 0.000 1.182 338 A CA 1.912 53.859 52.037 -0.149 0.000 0.633 338 A CB -0.503 18.446 19.000 -0.085 0.000 0.819 338 A HN 0.327 nan 8.150 nan 0.000 0.448 339 E N -0.095 120.054 120.200 -0.084 0.000 2.072 339 E HA -0.122 4.271 4.350 0.073 0.000 0.191 339 E C 1.973 178.569 176.600 -0.007 0.000 0.985 339 E CA 0.720 57.106 56.400 -0.024 0.000 0.801 339 E CB -0.314 29.371 29.700 -0.026 0.000 0.750 339 E HN 0.546 nan 8.360 nan 0.000 0.452 340 I N 0.264 120.777 120.570 -0.095 0.000 2.163 340 I HA -0.271 3.942 4.170 0.073 0.000 0.243 340 I C 2.336 178.525 176.117 0.120 0.000 1.085 340 I CA 1.255 62.535 61.300 -0.032 0.000 1.347 340 I CB -1.417 36.497 38.000 -0.142 0.000 1.044 340 I HN 0.110 nan 8.210 nan 0.000 0.408 341 F N 0.694 120.638 119.950 -0.011 0.000 2.095 341 F HA -0.266 4.301 4.527 0.067 0.000 0.298 341 F C 2.950 178.818 175.800 0.113 0.000 1.104 341 F CA 1.186 59.184 58.000 -0.003 0.000 1.232 341 F CB -0.443 38.554 39.000 -0.004 0.000 0.987 341 F HN 0.026 nan 8.300 nan 0.000 0.475 342 R N 1.207 121.876 120.500 0.280 0.000 2.070 342 R HA -0.194 4.190 4.340 0.073 0.000 0.233 342 R C 2.654 179.049 176.300 0.159 0.000 1.137 342 R CA 2.112 58.327 56.100 0.191 0.000 0.945 342 R CB -0.489 29.890 30.300 0.132 0.000 0.845 342 R HN 0.200 nan 8.270 nan 0.000 0.430 343 K N -0.207 120.278 120.400 0.141 0.000 2.057 343 K HA -0.100 4.264 4.320 0.073 0.000 0.207 343 K C 2.040 178.728 176.600 0.146 0.000 1.049 343 K CA 2.058 58.416 56.287 0.119 0.000 0.931 343 K CB -1.481 31.075 32.500 0.094 0.000 0.714 343 K HN 0.395 nan 8.250 nan 0.000 0.440 344 T N 0.485 115.171 114.554 0.220 0.000 2.746 344 T HA 0.007 4.400 4.350 0.073 0.000 0.267 344 T C 2.375 177.199 174.700 0.206 0.000 1.039 344 T CA 1.407 63.656 62.100 0.249 0.000 1.142 344 T CB -0.496 68.650 68.868 0.464 0.000 0.866 344 T HN 0.647 nan 8.240 nan 0.000 0.444 345 A N 1.346 124.301 122.820 0.225 0.000 1.883 345 A HA -0.028 4.335 4.320 0.073 0.000 0.217 345 A C 2.323 179.970 177.584 0.104 0.000 1.186 345 A CA 1.295 53.427 52.037 0.157 0.000 0.624 345 A CB -0.917 18.172 19.000 0.149 0.000 0.822 345 A HN 0.471 nan 8.150 nan 0.000 0.444 346 L N -0.799 120.483 121.223 0.099 0.000 2.046 346 L HA -0.223 4.161 4.340 0.073 0.000 0.208 346 L C 2.741 179.646 176.870 0.059 0.000 1.077 346 L CA 1.882 56.764 54.840 0.070 0.000 0.747 346 L CB -0.547 41.552 42.059 0.066 0.000 0.896 346 L HN 0.631 nan 8.230 nan 0.000 0.432 347 E N 0.635 120.875 120.200 0.067 0.000 2.058 347 E HA -0.260 4.133 4.350 0.073 0.000 0.194 347 E C 2.309 178.932 176.600 0.039 0.000 0.997 347 E CA 1.399 57.829 56.400 0.051 0.000 0.801 347 E CB 0.071 29.805 29.700 0.057 0.000 0.746 347 E HN 0.418 nan 8.360 nan 0.000 0.450 348 R N -0.134 120.395 120.500 0.048 0.000 2.148 348 R HA -0.012 4.371 4.340 0.073 0.000 0.223 348 R C 2.634 178.949 176.300 0.025 0.000 1.088 348 R CA 0.842 56.961 56.100 0.031 0.000 0.985 348 R CB -0.149 30.174 30.300 0.039 0.000 0.880 348 R HN 0.097 nan 8.270 nan 0.000 0.451 349 R N 0.613 121.133 120.500 0.034 0.000 2.062 349 R HA -0.035 4.348 4.340 0.073 0.000 0.231 349 R C 1.097 177.408 176.300 0.019 0.000 1.136 349 R CA 1.265 57.380 56.100 0.026 0.000 0.948 349 R CB -0.395 29.924 30.300 0.032 0.000 0.845 349 R HN 0.199 nan 8.270 nan 0.000 0.430 350 G N 0.000 108.813 108.800 0.022 0.000 5.446 350 G HA2 0.000 4.004 3.960 0.073 0.000 0.244 350 G HA3 0.000 4.004 3.960 0.073 0.000 0.244 350 G CA 0.000 45.110 45.100 0.016 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925