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_A DATA FIRST_RESID 218 DATA SEQUENCE VRRGDFVRNW QLVAAVPLFQ KLGPAVLVEI VRALRARTVP AGAVICRIGE DATA SEQUENCE PGDRMFFVVE GSVSVATPNP VELGPGAFFG EMALISGEPE SATVSAATTV DATA SEQUENCE SLLSLHSADF QMLCSSSPEI AEIFRKTALE RR 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 0.000 176.064 176.094 -0.049 0.000 1.182 218 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 218 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 219 R N 3.516 124.016 120.500 0.000 0.000 2.539 219 R HA 0.521 4.858 4.340 -0.006 0.000 0.275 219 R C 1.590 177.935 176.300 0.076 0.000 1.077 219 R CA 0.374 56.487 56.100 0.023 0.000 1.097 219 R CB 0.675 30.994 30.300 0.032 0.000 1.018 219 R HN 0.948 nan 8.270 nan 0.000 0.483 220 R N 2.268 122.815 120.500 0.079 0.000 2.105 220 R HA -0.102 4.234 4.340 -0.006 0.000 0.239 220 R C 2.143 178.558 176.300 0.193 0.000 1.135 220 R CA 1.975 58.169 56.100 0.157 0.000 0.967 220 R CB -1.734 28.633 30.300 0.111 0.000 0.861 220 R HN 0.898 nan 8.270 nan 0.000 0.442 221 G N 1.264 110.138 108.800 0.122 0.000 2.459 221 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.217 221 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.217 221 G C 1.254 176.220 174.900 0.110 0.000 1.183 221 G CA 0.936 46.098 45.100 0.102 0.000 0.776 221 G HN 0.544 nan 8.290 nan 0.000 0.552 222 D N -0.005 120.460 120.400 0.108 0.000 2.117 222 D HA -0.094 4.543 4.640 -0.006 0.000 0.197 222 D C 2.016 178.387 176.300 0.119 0.000 0.987 222 D CA 0.527 54.583 54.000 0.092 0.000 0.829 222 D CB -0.378 40.464 40.800 0.071 0.000 0.961 222 D HN 0.259 nan 8.370 nan 0.000 0.460 223 F N 2.135 122.091 119.950 0.010 0.000 2.046 223 F HA -0.252 4.273 4.527 -0.004 0.000 0.297 223 F C 2.347 178.218 175.800 0.118 0.000 1.123 223 F CA 1.682 59.691 58.000 0.015 0.000 1.199 223 F CB -0.653 38.388 39.000 0.069 0.000 0.972 223 F HN -0.086 nan 8.300 nan 0.000 0.474 224 V N -0.444 119.563 119.914 0.155 0.000 2.407 224 V HA -0.222 3.895 4.120 -0.006 0.000 0.248 224 V C 2.471 178.622 176.094 0.094 0.000 1.055 224 V CA 2.121 64.505 62.300 0.140 0.000 1.049 224 V CB -1.297 30.609 31.823 0.139 0.000 0.662 224 V HN 0.439 nan 8.190 nan 0.000 0.455 225 R N 0.723 121.257 120.500 0.058 0.000 2.081 225 R HA -0.156 4.180 4.340 -0.006 0.000 0.235 225 R C 2.259 178.555 176.300 -0.007 0.000 1.131 225 R CA 2.010 58.132 56.100 0.037 0.000 0.960 225 R CB -0.425 29.899 30.300 0.040 0.000 0.856 225 R HN 0.578 nan 8.270 nan 0.000 0.436 226 N N -0.004 118.639 118.700 -0.095 0.000 2.149 226 N HA -0.184 4.552 4.740 -0.006 0.000 0.188 226 N C 1.215 176.570 175.510 -0.258 0.000 1.019 226 N CA 1.404 54.330 53.050 -0.208 0.000 0.857 226 N CB -0.379 37.909 38.487 -0.331 0.000 0.997 226 N HN 0.339 nan 8.380 nan 0.000 0.426 227 W N 1.668 122.844 121.300 -0.207 0.000 2.338 227 W HA -0.107 4.553 4.660 0.001 0.000 0.304 227 W C 2.596 179.057 176.519 -0.096 0.000 1.212 227 W CA 0.775 58.005 57.345 -0.191 0.000 1.264 227 W CB -0.332 28.976 29.460 -0.254 0.000 1.142 227 W HN 0.223 nan 8.180 nan 0.000 0.512 228 Q N 0.276 120.162 119.800 0.143 0.000 2.079 228 Q HA -0.179 4.158 4.340 -0.006 0.000 0.200 228 Q C 2.084 178.126 176.000 0.070 0.000 0.974 228 Q CA 1.449 57.308 55.803 0.094 0.000 0.840 228 Q CB -0.338 28.442 28.738 0.069 0.000 0.898 228 Q HN 0.362 nan 8.270 nan 0.000 0.430 229 L N -0.556 120.694 121.223 0.045 0.000 2.109 229 L HA -0.124 4.213 4.340 -0.006 0.000 0.207 229 L C 2.329 179.235 176.870 0.060 0.000 1.086 229 L CA 0.447 55.316 54.840 0.048 0.000 0.760 229 L CB -0.354 41.727 42.059 0.037 0.000 0.910 229 L HN 0.084 nan 8.230 nan 0.000 0.437 230 V N 0.533 120.466 119.914 0.032 0.000 2.568 230 V HA -0.284 3.833 4.120 -0.006 0.000 0.253 230 V C 2.709 178.881 176.094 0.130 0.000 1.072 230 V CA 1.633 63.979 62.300 0.077 0.000 1.084 230 V CB -0.611 31.172 31.823 -0.067 0.000 0.676 230 V HN 0.483 nan 8.190 nan 0.000 0.469 231 A N -0.225 122.659 122.820 0.106 0.000 2.070 231 A HA -0.043 4.274 4.320 -0.006 0.000 0.220 231 A C 2.253 179.882 177.584 0.076 0.000 1.159 231 A CA 1.630 53.725 52.037 0.097 0.000 0.656 231 A CB -0.443 18.608 19.000 0.085 0.000 0.800 231 A HN 0.597 nan 8.150 nan 0.000 0.453 232 A N -0.884 121.981 122.820 0.074 0.000 2.235 232 A HA 0.348 4.665 4.320 -0.006 0.000 0.208 232 A C 0.956 178.570 177.584 0.051 0.000 1.172 232 A CA 0.969 53.044 52.037 0.064 0.000 0.786 232 A CB -0.362 18.682 19.000 0.073 0.000 0.804 232 A HN 0.935 nan 8.150 nan 0.000 0.479 233 V N 0.432 120.362 119.914 0.027 0.000 2.266 233 V HA 0.354 4.470 4.120 -0.006 0.000 0.271 233 V C -2.106 173.918 176.094 -0.118 0.000 1.032 233 V CA -1.856 60.400 62.300 -0.074 0.000 0.806 233 V CB 1.424 33.106 31.823 -0.236 0.000 1.052 233 V HN 0.163 nan 8.190 nan 0.000 0.449 234 P HA -0.190 nan 4.420 nan 0.000 0.217 234 P C 1.754 179.015 177.300 -0.065 0.000 1.151 234 P CA 1.260 64.343 63.100 -0.028 0.000 0.849 234 P CB 0.213 31.910 31.700 -0.006 0.000 0.787 235 L N -1.207 119.924 121.223 -0.153 0.000 2.064 235 L HA -0.189 4.148 4.340 -0.006 0.000 0.216 235 L C 2.031 178.824 176.870 -0.128 0.000 1.077 235 L CA 1.868 56.585 54.840 -0.205 0.000 0.766 235 L CB -1.231 40.627 42.059 -0.335 0.000 0.890 235 L HN -0.043 nan 8.230 nan 0.000 0.435 236 F N -1.416 118.491 119.950 -0.072 0.000 2.748 236 F HA -0.084 4.438 4.527 -0.007 0.000 0.299 236 F C 2.235 178.009 175.800 -0.043 0.000 1.154 236 F CA -0.065 57.880 58.000 -0.091 0.000 1.446 236 F CB -0.222 38.694 39.000 -0.140 0.000 1.112 236 F HN 0.212 nan 8.300 nan 0.000 0.584 237 Q N 0.696 120.570 119.800 0.124 0.000 2.364 237 Q HA -0.163 4.174 4.340 -0.006 0.000 0.209 237 Q C 1.463 177.499 176.000 0.060 0.000 0.977 237 Q CA 0.976 56.827 55.803 0.080 0.000 0.885 237 Q CB -0.133 28.634 28.738 0.048 0.000 0.941 237 Q HN 0.438 nan 8.270 nan 0.000 0.464 238 K N -0.009 120.426 120.400 0.058 0.000 2.487 238 K HA 0.101 4.418 4.320 -0.006 0.000 0.192 238 K C -0.035 176.587 176.600 0.037 0.000 1.027 238 K CA 0.177 56.484 56.287 0.033 0.000 1.054 238 K CB 0.326 32.831 32.500 0.008 0.000 0.824 238 K HN 0.123 nan 8.250 nan 0.000 0.510 239 L N 0.788 122.045 121.223 0.057 0.000 2.309 239 L HA 0.330 4.667 4.340 -0.006 0.000 0.282 239 L C 0.764 177.655 176.870 0.034 0.000 1.036 239 L CA -0.929 53.932 54.840 0.034 0.000 0.806 239 L CB 1.481 43.548 42.059 0.013 0.000 1.220 239 L HN 0.036 nan 8.230 nan 0.000 0.429 240 G N 2.084 110.898 108.800 0.023 0.000 2.599 240 G HA2 0.261 4.218 3.960 -0.006 0.000 0.264 240 G HA3 0.261 4.218 3.960 -0.006 0.000 0.264 240 G C -1.907 173.018 174.900 0.041 0.000 1.200 240 G CA -0.937 44.179 45.100 0.026 0.000 0.896 240 G HN 0.451 nan 8.290 nan 0.000 0.536 241 P HA -0.203 nan 4.420 nan 0.000 0.216 241 P C 2.171 179.521 177.300 0.085 0.000 1.157 241 P CA 2.431 65.571 63.100 0.067 0.000 0.880 241 P CB 0.140 31.858 31.700 0.031 0.000 0.791 242 A N -0.821 122.030 122.820 0.051 0.000 1.858 242 A HA -0.176 4.141 4.320 -0.006 0.000 0.216 242 A C 2.352 179.958 177.584 0.036 0.000 1.190 242 A CA 2.162 54.226 52.037 0.045 0.000 0.617 242 A CB -1.692 17.322 19.000 0.023 0.000 0.827 242 A HN 0.048 nan 8.150 nan 0.000 0.443 243 V N -0.004 119.918 119.914 0.013 0.000 2.358 243 V HA -0.227 3.890 4.120 -0.006 0.000 0.246 243 V C 2.514 178.578 176.094 -0.050 0.000 1.047 243 V CA 1.666 63.954 62.300 -0.020 0.000 1.035 243 V CB -0.807 30.999 31.823 -0.028 0.000 0.658 243 V HN 0.557 nan 8.190 nan 0.000 0.452 244 L N -0.234 120.979 121.223 -0.016 0.000 2.013 244 L HA -0.226 4.111 4.340 -0.006 0.000 0.212 244 L C 2.512 179.346 176.870 -0.060 0.000 1.073 244 L CA 1.619 56.431 54.840 -0.047 0.000 0.753 244 L CB -0.406 41.730 42.059 0.128 0.000 0.890 244 L HN 0.223 nan 8.230 nan 0.000 0.432 245 V N -0.430 119.571 119.914 0.145 0.000 2.287 245 V HA -0.317 3.799 4.120 -0.006 0.000 0.248 245 V C 2.575 178.705 176.094 0.061 0.000 1.053 245 V CA 2.104 64.544 62.300 0.234 0.000 1.027 245 V CB -0.553 31.455 31.823 0.308 0.000 0.646 245 V HN 0.435 nan 8.190 nan 0.000 0.447 246 E N -0.381 119.818 120.200 -0.001 0.000 2.070 246 E HA -0.244 4.102 4.350 -0.006 0.000 0.197 246 E C 1.971 178.500 176.600 -0.119 0.000 1.004 246 E CA 1.682 58.053 56.400 -0.049 0.000 0.805 246 E CB -0.517 29.154 29.700 -0.049 0.000 0.744 246 E HN 0.655 nan 8.360 nan 0.000 0.451 247 I N 0.240 120.685 120.570 -0.208 0.000 2.179 247 I HA -0.190 3.976 4.170 -0.006 0.000 0.242 247 I C 2.480 178.371 176.117 -0.376 0.000 1.088 247 I CA 0.951 62.052 61.300 -0.331 0.000 1.357 247 I CB -0.778 36.889 38.000 -0.556 0.000 1.051 247 I HN 0.101 nan 8.210 nan 0.000 0.409 248 V N 0.465 120.097 119.914 -0.471 0.000 2.392 248 V HA -0.293 3.824 4.120 -0.006 0.000 0.249 248 V C 2.584 178.539 176.094 -0.231 0.000 1.059 248 V CA 1.808 63.757 62.300 -0.585 0.000 1.051 248 V CB -0.782 30.279 31.823 -1.270 0.000 0.658 248 V HN 0.377 nan 8.190 nan 0.000 0.455 249 R N -0.041 120.438 120.500 -0.037 0.000 2.148 249 R HA -0.048 4.289 4.340 -0.006 0.000 0.227 249 R C 2.194 178.458 176.300 -0.061 0.000 1.103 249 R CA 1.359 57.477 56.100 0.030 0.000 0.983 249 R CB -0.359 29.932 30.300 -0.015 0.000 0.874 249 R HN 0.543 nan 8.270 nan 0.000 0.451 250 A N 0.539 123.293 122.820 -0.110 0.000 2.147 250 A HA 0.164 4.480 4.320 -0.006 0.000 0.211 250 A C 0.863 178.370 177.584 -0.129 0.000 1.160 250 A CA -0.035 51.928 52.037 -0.124 0.000 0.781 250 A CB 0.166 19.101 19.000 -0.110 0.000 0.842 250 A HN 0.058 nan 8.150 nan 0.000 0.475 251 L N 0.353 121.500 121.223 -0.126 0.000 2.417 251 L HA 0.509 4.846 4.340 -0.006 0.000 0.268 251 L C 0.768 177.605 176.870 -0.055 0.000 1.158 251 L CA -0.374 54.417 54.840 -0.083 0.000 0.819 251 L CB 0.797 42.785 42.059 -0.118 0.000 1.112 251 L HN 0.371 nan 8.230 nan 0.000 0.458 252 R N 2.453 122.949 120.500 -0.006 0.000 2.476 252 R HA 0.778 5.115 4.340 -0.006 0.000 0.305 252 R C -0.441 175.902 176.300 0.071 0.000 0.965 252 R CA -0.212 55.901 56.100 0.022 0.000 0.867 252 R CB 1.179 31.494 30.300 0.026 0.000 1.176 252 R HN 0.800 nan 8.270 nan 0.000 0.447 253 A N 1.944 124.802 122.820 0.064 0.000 2.388 253 A HA 0.733 5.050 4.320 -0.006 0.000 0.257 253 A C 0.329 177.976 177.584 0.106 0.000 1.095 253 A CA -0.351 51.738 52.037 0.087 0.000 0.791 253 A CB 0.390 19.428 19.000 0.063 0.000 1.029 253 A HN 0.891 nan 8.150 nan 0.000 0.489 254 R N 1.029 121.607 120.500 0.130 0.000 2.535 254 R HA 0.460 4.797 4.340 -0.006 0.000 0.274 254 R C -1.534 174.835 176.300 0.114 0.000 1.090 254 R CA -0.270 55.907 56.100 0.129 0.000 0.930 254 R CB 1.838 32.245 30.300 0.179 0.000 1.223 254 R HN 0.690 nan 8.270 nan 0.000 0.441 255 T N 3.197 117.802 114.554 0.085 0.000 2.794 255 T HA 0.423 4.769 4.350 -0.006 0.000 0.280 255 T C -0.797 173.935 174.700 0.054 0.000 0.987 255 T CA -0.468 61.673 62.100 0.068 0.000 0.993 255 T CB 1.518 70.419 68.868 0.055 0.000 0.939 255 T HN 0.218 nan 8.240 nan 0.000 0.449 256 V N 6.602 126.542 119.914 0.043 0.000 2.448 256 V HA 0.434 4.551 4.120 -0.006 0.000 0.295 256 V C -2.100 174.000 176.094 0.010 0.000 1.025 256 V CA -2.227 60.085 62.300 0.021 0.000 0.859 256 V CB 1.650 33.475 31.823 0.002 0.000 0.988 256 V HN 0.711 nan 8.190 nan 0.000 0.431 257 P HA 0.200 nan 4.420 nan 0.000 0.272 257 P C -0.265 177.029 177.300 -0.010 0.000 1.223 257 P CA -0.129 62.971 63.100 0.001 0.000 0.784 257 P CB 0.843 32.544 31.700 0.002 0.000 0.923 258 A N 1.889 124.702 122.820 -0.011 0.000 2.580 258 A HA 0.341 4.658 4.320 -0.006 0.000 0.244 258 A C 1.559 179.128 177.584 -0.025 0.000 1.045 258 A CA 1.008 53.034 52.037 -0.019 0.000 0.761 258 A CB -1.679 17.312 19.000 -0.015 0.000 0.962 258 A HN 0.915 nan 8.150 nan 0.000 0.512 259 G N 1.084 109.862 108.800 -0.037 0.000 2.241 259 G HA2 0.138 4.095 3.960 -0.006 0.000 0.244 259 G HA3 0.138 4.095 3.960 -0.006 0.000 0.244 259 G C 0.644 175.517 174.900 -0.045 0.000 0.998 259 G CA 0.463 45.538 45.100 -0.041 0.000 0.621 259 G HN 2.260 nan 8.290 nan 0.000 0.519 260 A N 0.451 123.245 122.820 -0.042 0.000 2.388 260 A HA 0.670 4.987 4.320 -0.006 0.000 0.257 260 A C 0.808 178.355 177.584 -0.061 0.000 1.095 260 A CA 0.335 52.347 52.037 -0.041 0.000 0.791 260 A CB 0.851 19.834 19.000 -0.027 0.000 1.029 260 A HN 1.192 nan 8.150 nan 0.000 0.489 261 V N 3.570 123.451 119.914 -0.055 0.000 2.585 261 V HA 0.011 4.128 4.120 -0.006 0.000 0.296 261 V C 1.070 177.116 176.094 -0.079 0.000 1.035 261 V CA 0.729 62.988 62.300 -0.068 0.000 1.084 261 V CB 0.448 32.243 31.823 -0.047 0.000 0.953 261 V HN 0.823 nan 8.190 nan 0.000 0.483 262 I N 3.377 123.873 120.570 -0.123 0.000 3.136 262 I HA 0.138 4.305 4.170 -0.006 0.000 0.262 262 I C 0.792 176.832 176.117 -0.129 0.000 1.132 262 I CA 0.660 61.850 61.300 -0.183 0.000 1.450 262 I CB 0.642 38.467 38.000 -0.292 0.000 1.315 262 I HN 0.763 nan 8.210 nan 0.000 0.460 263 C N -0.265 118.989 119.300 -0.077 0.000 2.994 263 C HA 0.710 5.166 4.460 -0.006 0.000 0.305 263 C C -0.357 174.626 174.990 -0.011 0.000 1.251 263 C CA -0.992 58.033 59.018 0.010 0.000 1.478 263 C CB 2.127 29.936 27.740 0.114 0.000 1.922 263 C HN 0.312 nan 8.230 nan 0.000 0.472 264 R N 1.944 122.446 120.500 0.002 0.000 2.562 264 R HA 0.646 4.983 4.340 -0.006 0.000 0.298 264 R C -0.394 175.902 176.300 -0.006 0.000 0.961 264 R CA -0.785 55.309 56.100 -0.011 0.000 0.881 264 R CB 1.411 31.705 30.300 -0.009 0.000 1.159 264 R HN 0.997 nan 8.270 nan 0.000 0.450 265 I N 3.548 124.109 120.570 -0.014 0.000 2.880 265 I HA -0.039 4.127 4.170 -0.006 0.000 0.296 265 I C 1.079 177.190 176.117 -0.009 0.000 1.220 265 I CA 2.247 63.540 61.300 -0.012 0.000 1.435 265 I CB 0.542 38.531 38.000 -0.017 0.000 1.339 265 I HN 1.044 nan 8.210 nan 0.000 0.583 266 G N 5.064 113.859 108.800 -0.008 0.000 2.253 266 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.251 266 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.251 266 G C 0.191 175.086 174.900 -0.008 0.000 0.998 266 G CA 0.025 45.120 45.100 -0.008 0.000 0.621 266 G HN 0.646 nan 8.290 nan 0.000 0.524 267 E N 2.131 122.328 120.200 -0.006 0.000 2.373 267 E HA 0.346 4.692 4.350 -0.006 0.000 0.263 267 E C -2.259 174.334 176.600 -0.012 0.000 1.073 267 E CA -1.561 54.835 56.400 -0.007 0.000 0.894 267 E CB 0.888 30.588 29.700 -0.001 0.000 1.008 267 E HN 0.296 nan 8.360 nan 0.000 0.420 268 P HA 0.065 nan 4.420 nan 0.000 0.271 268 P C -0.139 177.137 177.300 -0.040 0.000 1.220 268 P CA -0.226 62.856 63.100 -0.030 0.000 0.768 268 P CB 0.498 32.180 31.700 -0.030 0.000 0.848 269 G N 2.736 111.502 108.800 -0.058 0.000 2.356 269 G HA2 0.198 4.154 3.960 -0.006 0.000 0.300 269 G HA3 0.198 4.154 3.960 -0.006 0.000 0.300 269 G C 0.611 175.434 174.900 -0.128 0.000 1.107 269 G CA -0.451 44.597 45.100 -0.085 0.000 0.960 269 G HN 0.544 nan 8.290 nan 0.000 0.418 270 D N 1.507 121.819 120.400 -0.146 0.000 2.369 270 D HA 0.032 4.669 4.640 -0.006 0.000 0.211 270 D C 0.808 176.934 176.300 -0.289 0.000 1.077 270 D CA -0.172 53.713 54.000 -0.192 0.000 0.842 270 D CB 0.570 41.259 40.800 -0.184 0.000 0.947 270 D HN 0.623 nan 8.370 nan 0.000 0.509 271 R N -0.418 119.893 120.500 -0.315 0.000 2.692 271 R HA 0.552 4.888 4.340 -0.006 0.000 0.269 271 R C -1.041 174.956 176.300 -0.505 0.000 1.030 271 R CA -0.950 54.894 56.100 -0.426 0.000 0.882 271 R CB 1.071 31.036 30.300 -0.560 0.000 1.250 271 R HN 0.063 nan 8.270 nan 0.000 0.465 272 M N 0.136 119.366 119.600 -0.616 0.000 2.761 272 M HA 0.718 5.194 4.480 -0.006 0.000 0.305 272 M C -1.587 174.142 176.300 -0.952 0.000 1.235 272 M CA -0.791 54.108 55.300 -0.667 0.000 0.850 272 M CB 2.000 34.222 32.600 -0.630 0.000 1.744 272 M HN 0.458 nan 8.290 nan 0.000 0.480 273 F N 0.184 119.656 119.950 -0.797 0.000 2.588 273 F HA 0.746 5.270 4.527 -0.006 0.000 0.314 273 F C -1.291 173.994 175.800 -0.857 0.000 1.069 273 F CA -0.567 56.970 58.000 -0.771 0.000 0.931 273 F CB 1.986 40.340 39.000 -1.076 0.000 1.260 273 F HN 0.422 nan 8.300 nan 0.000 0.465 274 F N 0.976 120.968 119.950 0.070 0.000 2.520 274 F HA 0.633 5.158 4.527 -0.004 0.000 0.322 274 F C -0.442 175.462 175.800 0.173 0.000 1.103 274 F CA -1.295 56.793 58.000 0.146 0.000 0.926 274 F CB 1.664 40.754 39.000 0.150 0.000 1.154 274 F HN 0.008 nan 8.300 nan 0.000 0.453 275 V N 4.073 124.196 119.914 0.349 0.000 2.461 275 V HA 0.144 4.261 4.120 -0.006 0.000 0.275 275 V C 0.463 176.685 176.094 0.213 0.000 1.047 275 V CA -0.201 62.263 62.300 0.274 0.000 0.955 275 V CB 1.094 33.060 31.823 0.237 0.000 0.988 275 V HN 0.810 nan 8.190 nan 0.000 0.471 276 V N 3.321 123.342 119.914 0.179 0.000 2.521 276 V HA 0.197 4.314 4.120 -0.006 0.000 0.239 276 V C 0.684 176.839 176.094 0.100 0.000 1.053 276 V CA 0.933 63.313 62.300 0.134 0.000 1.073 276 V CB 0.217 32.115 31.823 0.125 0.000 0.746 276 V HN 0.947 nan 8.190 nan 0.000 0.476 277 E N -1.798 118.459 120.200 0.095 0.000 2.372 277 E HA 0.485 4.832 4.350 -0.006 0.000 0.279 277 E C -0.142 176.496 176.600 0.064 0.000 0.946 277 E CA 0.283 56.724 56.400 0.069 0.000 0.769 277 E CB 2.015 31.750 29.700 0.060 0.000 1.230 277 E HN 0.394 nan 8.360 nan 0.000 0.442 278 G N 1.512 110.340 108.800 0.046 0.000 2.632 278 G HA2 -0.077 3.880 3.960 -0.006 0.000 0.224 278 G HA3 -0.077 3.880 3.960 -0.006 0.000 0.224 278 G C -0.624 174.295 174.900 0.032 0.000 1.341 278 G CA -0.200 44.920 45.100 0.033 0.000 0.880 278 G HN 1.304 nan 8.290 nan 0.000 0.566 279 S N -2.009 113.700 115.700 0.014 0.000 2.596 279 S HA 0.905 5.372 4.470 -0.006 0.000 0.270 279 S C -0.394 174.181 174.600 -0.042 0.000 1.155 279 S CA 0.346 58.544 58.200 -0.003 0.000 0.827 279 S CB 1.715 64.906 63.200 -0.016 0.000 1.130 279 S HN 2.416 nan 8.310 nan 0.000 0.467 280 V N -1.354 118.505 119.914 -0.093 0.000 3.046 280 V HA 0.951 5.068 4.120 -0.006 0.000 0.316 280 V C -0.237 175.731 176.094 -0.211 0.000 1.104 280 V CA -0.617 61.562 62.300 -0.202 0.000 1.006 280 V CB 1.565 33.134 31.823 -0.424 0.000 1.058 280 V HN 1.095 nan 8.190 nan 0.000 0.440 281 S N 1.453 117.016 115.700 -0.228 0.000 2.530 281 S HA 0.663 5.130 4.470 -0.006 0.000 0.322 281 S C -0.725 173.741 174.600 -0.223 0.000 1.085 281 S CA -0.489 57.600 58.200 -0.185 0.000 1.096 281 S CB 1.024 64.147 63.200 -0.128 0.000 0.988 281 S HN 0.912 nan 8.310 nan 0.000 0.466 282 V N 4.946 124.739 119.914 -0.201 0.000 2.406 282 V HA 0.460 4.576 4.120 -0.006 0.000 0.272 282 V C 0.932 176.955 176.094 -0.118 0.000 1.043 282 V CA -0.448 61.743 62.300 -0.182 0.000 0.915 282 V CB 0.883 32.612 31.823 -0.155 0.000 0.988 282 V HN 1.011 nan 8.190 nan 0.000 0.466 283 A N 4.009 126.767 122.820 -0.104 0.000 3.033 283 A HA 0.374 4.691 4.320 -0.006 0.000 0.250 283 A C 1.041 178.592 177.584 -0.055 0.000 1.633 283 A CA -0.258 51.735 52.037 -0.074 0.000 1.290 283 A CB -0.974 17.985 19.000 -0.069 0.000 1.048 283 A HN 0.889 nan 8.150 nan 0.000 0.648 284 T N -2.375 112.148 114.554 -0.053 0.000 2.860 284 T HA 0.295 4.642 4.350 -0.006 0.000 0.299 284 T C -1.386 173.294 174.700 -0.034 0.000 1.045 284 T CA -1.200 60.877 62.100 -0.038 0.000 1.071 284 T CB 0.334 69.181 68.868 -0.034 0.000 0.985 284 T HN 0.124 nan 8.240 nan 0.000 0.537 285 P HA -0.175 nan 4.420 nan 0.000 0.222 285 P C 0.318 177.603 177.300 -0.025 0.000 1.159 285 P CA 1.389 64.475 63.100 -0.023 0.000 0.920 285 P CB -0.063 31.627 31.700 -0.018 0.000 0.793 286 N N -0.103 118.582 118.700 -0.025 0.000 2.609 286 N HA 0.192 4.928 4.740 -0.006 0.000 0.234 286 N C -2.504 172.985 175.510 -0.034 0.000 1.001 286 N CA -1.361 51.673 53.050 -0.027 0.000 0.926 286 N CB 0.651 39.124 38.487 -0.022 0.000 1.130 286 N HN 0.185 nan 8.380 nan 0.000 0.510 287 P HA 0.028 nan 4.420 nan 0.000 0.266 287 P C -0.288 176.978 177.300 -0.055 0.000 1.195 287 P CA -0.051 63.017 63.100 -0.053 0.000 0.768 287 P CB 1.089 32.756 31.700 -0.056 0.000 0.838 288 V N 2.683 122.556 119.914 -0.069 0.000 2.448 288 V HA 0.266 4.383 4.120 -0.006 0.000 0.295 288 V C 0.415 176.455 176.094 -0.089 0.000 1.025 288 V CA -0.594 61.664 62.300 -0.069 0.000 0.859 288 V CB 1.468 33.252 31.823 -0.065 0.000 0.988 288 V HN 0.566 nan 8.190 nan 0.000 0.431 289 E N 4.933 125.088 120.200 -0.076 0.000 2.115 289 E HA 0.498 4.845 4.350 -0.006 0.000 0.282 289 E C -1.256 175.301 176.600 -0.072 0.000 0.987 289 E CA -0.509 55.843 56.400 -0.081 0.000 0.797 289 E CB 0.906 30.569 29.700 -0.061 0.000 1.086 289 E HN 0.618 nan 8.360 nan 0.000 0.397 290 L N 4.057 125.228 121.223 -0.087 0.000 2.307 290 L HA 0.545 4.882 4.340 -0.006 0.000 0.282 290 L C 0.767 177.626 176.870 -0.018 0.000 1.051 290 L CA -0.669 54.137 54.840 -0.057 0.000 0.804 290 L CB 1.556 43.582 42.059 -0.056 0.000 1.197 290 L HN 0.628 nan 8.230 nan 0.000 0.431 291 G N 2.297 111.097 108.800 -0.001 0.000 2.753 291 G HA2 0.582 4.539 3.960 -0.006 0.000 0.285 291 G HA3 0.582 4.539 3.960 -0.006 0.000 0.285 291 G C -2.778 172.154 174.900 0.052 0.000 1.344 291 G CA -1.587 43.525 45.100 0.021 0.000 1.050 291 G HN 0.315 nan 8.290 nan 0.000 0.532 292 P HA 0.174 nan 4.420 nan 0.000 0.261 292 P C 0.918 178.262 177.300 0.073 0.000 1.173 292 P CA 1.819 64.964 63.100 0.075 0.000 0.760 292 P CB 0.870 32.605 31.700 0.058 0.000 0.783 293 G N 1.631 110.493 108.800 0.104 0.000 2.258 293 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.233 293 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.233 293 G C 0.496 175.481 174.900 0.142 0.000 1.006 293 G CA 0.049 45.208 45.100 0.099 0.000 0.620 293 G HN 0.850 nan 8.290 nan 0.000 0.511 294 A N 0.100 122.985 122.820 0.109 0.000 2.313 294 A HA 0.816 5.133 4.320 -0.006 0.000 0.261 294 A C -0.015 177.673 177.584 0.173 0.000 1.090 294 A CA 0.647 52.700 52.037 0.027 0.000 0.807 294 A CB 0.198 19.181 19.000 -0.029 0.000 1.055 294 A HN 1.688 nan 8.150 nan 0.000 0.492 295 F N -1.720 118.321 119.950 0.153 0.000 2.603 295 F HA 0.846 5.369 4.527 -0.006 0.000 0.317 295 F C -0.928 174.933 175.800 0.101 0.000 1.066 295 F CA -2.016 55.969 58.000 -0.025 0.000 0.941 295 F CB 1.233 40.133 39.000 -0.167 0.000 1.291 295 F HN 0.647 nan 8.300 nan 0.000 0.472 296 F N -1.239 118.801 119.950 0.150 0.000 2.654 296 F HA 0.775 5.298 4.527 -0.006 0.000 0.308 296 F C 0.175 176.028 175.800 0.089 0.000 1.108 296 F CA -1.035 57.025 58.000 0.101 0.000 0.957 296 F CB 1.795 40.807 39.000 0.020 0.000 1.309 296 F HN 1.221 nan 8.300 nan 0.000 0.446 297 G N 1.000 109.918 108.800 0.197 0.000 2.179 297 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.220 297 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.220 297 G C 0.812 175.596 174.900 -0.194 0.000 0.990 297 G CA 0.290 45.407 45.100 0.029 0.000 0.646 297 G HN 1.090 nan 8.290 nan 0.000 0.517 298 E N 0.772 120.869 120.200 -0.172 0.000 2.208 298 E HA 0.020 4.366 4.350 -0.006 0.000 0.193 298 E C 2.316 178.780 176.600 -0.228 0.000 0.988 298 E CA 1.198 57.380 56.400 -0.364 0.000 0.828 298 E CB -0.506 29.064 29.700 -0.217 0.000 0.763 298 E HN 0.608 nan 8.360 nan 0.000 0.478 299 M N 1.108 120.669 119.600 -0.065 0.000 2.086 299 M HA -0.061 4.415 4.480 -0.006 0.000 0.261 299 M C 2.556 178.815 176.300 -0.069 0.000 1.067 299 M CA 2.052 57.337 55.300 -0.024 0.000 1.116 299 M CB -0.369 32.243 32.600 0.021 0.000 1.348 299 M HN 0.238 nan 8.290 nan 0.000 0.407 300 A N 0.403 123.166 122.820 -0.096 0.000 1.933 300 A HA -0.102 4.215 4.320 -0.006 0.000 0.218 300 A C 2.091 179.581 177.584 -0.156 0.000 1.175 300 A CA 1.318 53.294 52.037 -0.101 0.000 0.628 300 A CB -0.929 18.018 19.000 -0.089 0.000 0.814 300 A HN 0.466 nan 8.150 nan 0.000 0.444 301 L N -0.832 120.215 121.223 -0.294 0.000 2.201 301 L HA -0.116 4.220 4.340 -0.006 0.000 0.212 301 L C 2.315 179.056 176.870 -0.215 0.000 1.105 301 L CA 0.918 55.515 54.840 -0.405 0.000 0.775 301 L CB -0.431 41.031 42.059 -0.995 0.000 0.913 301 L HN 0.390 nan 8.230 nan 0.000 0.440 302 I N -0.778 119.710 120.570 -0.137 0.000 2.400 302 I HA -0.180 3.987 4.170 -0.006 0.000 0.248 302 I C 2.620 178.749 176.117 0.021 0.000 1.109 302 I CA 1.315 62.630 61.300 0.025 0.000 1.425 302 I CB -0.064 37.979 38.000 0.072 0.000 1.094 302 I HN 0.253 nan 8.210 nan 0.000 0.425 303 S N -0.093 115.603 115.700 -0.007 0.000 2.486 303 S HA 0.179 4.646 4.470 -0.006 0.000 0.220 303 S C 1.803 176.399 174.600 -0.007 0.000 1.011 303 S CA 0.542 58.743 58.200 0.002 0.000 0.921 303 S CB 0.517 63.718 63.200 0.002 0.000 0.785 303 S HN 0.558 nan 8.310 nan 0.000 0.517 304 G N 0.896 109.681 108.800 -0.026 0.000 2.205 304 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.261 304 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.261 304 G C -0.095 174.789 174.900 -0.026 0.000 0.980 304 G CA 0.363 45.447 45.100 -0.027 0.000 0.632 304 G HN 0.615 nan 8.290 nan 0.000 0.533 305 E N 1.146 121.332 120.200 -0.023 0.000 2.369 305 E HA 0.438 4.784 4.350 -0.006 0.000 0.255 305 E C -2.138 174.448 176.600 -0.024 0.000 1.172 305 E CA -1.704 54.685 56.400 -0.018 0.000 0.932 305 E CB 0.598 30.291 29.700 -0.011 0.000 1.040 305 E HN 0.192 nan 8.360 nan 0.000 0.454 306 P HA 0.004 nan 4.420 nan 0.000 0.272 306 P C -0.964 176.327 177.300 -0.015 0.000 1.230 306 P CA -0.074 63.015 63.100 -0.018 0.000 0.788 306 P CB 0.409 32.101 31.700 -0.013 0.000 0.949 307 E N 0.340 120.533 120.200 -0.012 0.000 2.820 307 E HA -0.078 4.269 4.350 -0.006 0.000 0.251 307 E C 0.963 177.562 176.600 -0.001 0.000 0.944 307 E CA 0.696 57.096 56.400 -0.000 0.000 0.955 307 E CB -0.040 29.666 29.700 0.010 0.000 0.904 307 E HN 0.341 nan 8.360 nan 0.000 0.513 308 S N 2.453 118.154 115.700 0.003 0.000 2.522 308 S HA 0.242 4.708 4.470 -0.006 0.000 0.227 308 S C 0.580 175.176 174.600 -0.007 0.000 0.986 308 S CA 0.124 58.324 58.200 -0.001 0.000 0.929 308 S CB 0.416 63.618 63.200 0.004 0.000 0.769 308 S HN 0.503 nan 8.310 nan 0.000 0.529 309 A N 0.184 122.999 122.820 -0.008 0.000 2.608 309 A HA 0.624 4.941 4.320 -0.006 0.000 0.292 309 A C -0.483 177.081 177.584 -0.033 0.000 1.066 309 A CA -0.741 51.281 52.037 -0.025 0.000 0.676 309 A CB 0.549 19.528 19.000 -0.035 0.000 1.277 309 A HN 0.109 nan 8.150 nan 0.000 0.413 310 T N 1.198 115.723 114.554 -0.049 0.000 2.884 310 T HA 0.490 4.837 4.350 -0.006 0.000 0.298 310 T C -0.214 174.417 174.700 -0.115 0.000 0.998 310 T CA 0.109 62.169 62.100 -0.065 0.000 1.124 310 T CB 0.483 69.315 68.868 -0.060 0.000 0.931 310 T HN 0.686 nan 8.240 nan 0.000 0.531 311 V N 3.458 123.278 119.914 -0.155 0.000 2.487 311 V HA 0.574 4.691 4.120 -0.006 0.000 0.298 311 V C -0.092 175.838 176.094 -0.274 0.000 1.028 311 V CA -0.719 61.402 62.300 -0.299 0.000 0.860 311 V CB 1.927 33.423 31.823 -0.545 0.000 0.991 311 V HN 0.952 nan 8.190 nan 0.000 0.427 312 S N 2.193 117.738 115.700 -0.258 0.000 2.599 312 S HA 0.806 5.273 4.470 -0.006 0.000 0.294 312 S C 0.036 174.524 174.600 -0.187 0.000 1.094 312 S CA -0.508 57.580 58.200 -0.187 0.000 0.931 312 S CB 1.938 65.063 63.200 -0.125 0.000 1.093 312 S HN 1.097 nan 8.310 nan 0.000 0.488 313 A N 0.888 123.631 122.820 -0.128 0.000 2.491 313 A HA 0.553 4.869 4.320 -0.006 0.000 0.261 313 A C 1.183 178.718 177.584 -0.081 0.000 1.101 313 A CA 0.130 52.111 52.037 -0.093 0.000 0.772 313 A CB -0.312 18.656 19.000 -0.053 0.000 1.043 313 A HN 1.033 nan 8.150 nan 0.000 0.501 314 A N 2.789 125.561 122.820 -0.080 0.000 1.898 314 A HA 0.304 4.620 4.320 -0.006 0.000 0.214 314 A C 1.444 179.004 177.584 -0.041 0.000 1.183 314 A CA 1.793 53.792 52.037 -0.064 0.000 0.622 314 A CB -0.451 18.509 19.000 -0.067 0.000 0.824 314 A HN 1.241 nan 8.150 nan 0.000 0.444 315 T N -4.333 110.203 114.554 -0.030 0.000 2.888 315 T HA 0.501 4.848 4.350 -0.006 0.000 0.288 315 T C -0.198 174.496 174.700 -0.010 0.000 1.063 315 T CA -0.320 61.771 62.100 -0.016 0.000 1.010 315 T CB 0.824 69.687 68.868 -0.008 0.000 1.214 315 T HN -0.009 nan 8.240 nan 0.000 0.533 316 T N 1.286 115.839 114.554 -0.001 0.000 2.871 316 T HA 0.368 4.715 4.350 -0.006 0.000 0.296 316 T C -0.188 174.523 174.700 0.018 0.000 0.998 316 T CA -0.195 61.910 62.100 0.008 0.000 1.162 316 T CB 0.214 69.089 68.868 0.012 0.000 0.947 316 T HN 0.673 nan 8.240 nan 0.000 0.536 317 V N 3.427 123.357 119.914 0.026 0.000 2.656 317 V HA 0.663 4.780 4.120 -0.006 0.000 0.307 317 V C -0.246 175.890 176.094 0.069 0.000 1.051 317 V CA -0.693 61.635 62.300 0.047 0.000 0.893 317 V CB 2.378 34.228 31.823 0.045 0.000 0.999 317 V HN 0.879 nan 8.190 nan 0.000 0.426 318 S N 6.732 122.483 115.700 0.085 0.000 2.457 318 S HA 0.787 5.254 4.470 -0.006 0.000 0.289 318 S C -0.843 173.844 174.600 0.144 0.000 1.163 318 S CA -0.476 57.785 58.200 0.102 0.000 1.078 318 S CB 0.348 63.601 63.200 0.087 0.000 0.987 318 S HN 0.626 nan 8.310 nan 0.000 0.482 319 L N 4.071 125.396 121.223 0.170 0.000 2.309 319 L HA 0.675 5.011 4.340 -0.006 0.000 0.261 319 L C -1.055 175.960 176.870 0.242 0.000 1.021 319 L CA -0.991 53.992 54.840 0.239 0.000 0.823 319 L CB 1.858 44.093 42.059 0.294 0.000 1.366 319 L HN 0.487 nan 8.230 nan 0.000 0.423 320 L N 1.216 122.620 121.223 0.302 0.000 2.376 320 L HA 0.475 4.812 4.340 -0.006 0.000 0.275 320 L C -0.365 176.686 176.870 0.301 0.000 0.987 320 L CA -0.327 54.676 54.840 0.272 0.000 0.828 320 L CB 2.114 44.333 42.059 0.267 0.000 1.249 320 L HN 0.698 nan 8.230 nan 0.000 0.409 321 S N 3.345 119.134 115.700 0.149 0.000 2.565 321 S HA 0.790 5.257 4.470 -0.006 0.000 0.290 321 S C -0.852 173.747 174.600 -0.001 0.000 1.150 321 S CA -0.742 57.389 58.200 -0.115 0.000 1.058 321 S CB 2.342 65.388 63.200 -0.257 0.000 1.032 321 S HN 0.424 nan 8.310 nan 0.000 0.510 322 L N 2.823 124.015 121.223 -0.052 0.000 2.406 322 L HA 0.470 4.807 4.340 -0.006 0.000 0.272 322 L C -0.513 176.401 176.870 0.073 0.000 0.980 322 L CA -0.308 54.589 54.840 0.095 0.000 0.831 322 L CB 1.501 43.729 42.059 0.282 0.000 1.253 322 L HN 0.926 nan 8.230 nan 0.000 0.406 323 H N 2.012 121.030 119.070 -0.086 0.000 2.615 323 H HA 0.155 4.708 4.556 -0.005 0.000 0.363 323 H C 0.945 176.253 175.328 -0.034 0.000 1.148 323 H CA 0.144 56.137 56.048 -0.091 0.000 1.401 323 H CB 1.240 30.965 29.762 -0.062 0.000 1.461 323 H HN 0.846 nan 8.280 nan 0.000 0.588 324 S N 1.904 117.623 115.700 0.031 0.000 2.380 324 S HA -0.291 4.176 4.470 -0.006 0.000 0.229 324 S C 2.272 176.952 174.600 0.132 0.000 1.043 324 S CA 1.054 59.274 58.200 0.034 0.000 1.038 324 S CB -0.501 62.674 63.200 -0.042 0.000 0.872 324 S HN 0.731 nan 8.310 nan 0.000 0.456 325 A N 2.587 125.468 122.820 0.101 0.000 1.908 325 A HA -0.153 4.164 4.320 -0.006 0.000 0.218 325 A C 1.994 179.624 177.584 0.077 0.000 1.181 325 A CA 1.724 53.808 52.037 0.078 0.000 0.627 325 A CB -0.810 18.223 19.000 0.055 0.000 0.818 325 A HN 0.563 nan 8.150 nan 0.000 0.445 326 D N -1.378 119.074 120.400 0.086 0.000 2.224 326 D HA -0.078 4.559 4.640 -0.006 0.000 0.205 326 D C 1.609 177.964 176.300 0.091 0.000 0.965 326 D CA 0.940 54.974 54.000 0.056 0.000 0.852 326 D CB -0.348 40.468 40.800 0.026 0.000 0.947 326 D HN 0.508 nan 8.370 nan 0.000 0.494 327 F N 2.149 122.094 119.950 -0.007 0.000 2.102 327 F HA -0.217 4.306 4.527 -0.006 0.000 0.298 327 F C 2.313 178.110 175.800 -0.005 0.000 1.105 327 F CA 1.363 59.350 58.000 -0.022 0.000 1.239 327 F CB 0.019 38.952 39.000 -0.112 0.000 0.991 327 F HN -0.228 nan 8.300 nan 0.000 0.474 328 Q N 0.127 119.963 119.800 0.060 0.000 2.084 328 Q HA -0.246 4.091 4.340 -0.006 0.000 0.202 328 Q C 2.473 178.421 176.000 -0.086 0.000 0.978 328 Q CA 2.034 57.816 55.803 -0.034 0.000 0.844 328 Q CB -0.769 28.006 28.738 0.062 0.000 0.898 328 Q HN 0.549 nan 8.270 nan 0.000 0.426 329 M N -0.175 119.399 119.600 -0.043 0.000 2.108 329 M HA -0.202 4.274 4.480 -0.006 0.000 0.261 329 M C 1.951 178.209 176.300 -0.070 0.000 1.066 329 M CA 1.091 56.364 55.300 -0.045 0.000 1.107 329 M CB -0.096 32.487 32.600 -0.028 0.000 1.356 329 M HN 0.235 nan 8.290 nan 0.000 0.406 330 L N -0.000 121.167 121.223 -0.093 0.000 2.017 330 L HA -0.197 4.140 4.340 -0.006 0.000 0.208 330 L C 2.268 179.077 176.870 -0.101 0.000 1.073 330 L CA 1.944 56.734 54.840 -0.083 0.000 0.745 330 L CB -1.056 40.984 42.059 -0.033 0.000 0.894 330 L HN 0.389 nan 8.230 nan 0.000 0.432 331 C N -0.843 118.335 119.300 -0.203 0.000 2.425 331 C HA -0.100 4.356 4.460 -0.006 0.000 0.277 331 C C 2.893 177.829 174.990 -0.090 0.000 1.280 331 C CA 1.095 60.014 59.018 -0.165 0.000 1.744 331 C CB -1.237 26.333 27.740 -0.283 0.000 1.989 331 C HN 0.651 nan 8.230 nan 0.000 0.491 332 S N 0.912 116.563 115.700 -0.082 0.000 2.382 332 S HA -0.133 4.333 4.470 -0.006 0.000 0.228 332 S C 2.063 176.641 174.600 -0.037 0.000 1.027 332 S CA 1.638 59.810 58.200 -0.046 0.000 0.991 332 S CB -0.254 62.924 63.200 -0.037 0.000 0.823 332 S HN 0.695 nan 8.310 nan 0.000 0.469 333 S N 0.392 116.067 115.700 -0.042 0.000 2.436 333 S HA 0.104 4.571 4.470 -0.006 0.000 0.228 333 S C 0.948 175.531 174.600 -0.028 0.000 1.014 333 S CA 0.267 58.448 58.200 -0.032 0.000 0.950 333 S CB 0.099 63.277 63.200 -0.036 0.000 0.784 333 S HN 0.354 nan 8.310 nan 0.000 0.504 334 S N 1.070 116.749 115.700 -0.034 0.000 2.664 334 S HA 0.413 4.879 4.470 -0.006 0.000 0.262 334 S C -2.380 172.198 174.600 -0.037 0.000 1.229 334 S CA -1.746 56.436 58.200 -0.031 0.000 1.151 334 S CB 0.976 64.159 63.200 -0.028 0.000 1.054 334 S HN -0.095 nan 8.310 nan 0.000 0.483 335 P HA -0.155 nan 4.420 nan 0.000 0.216 335 P C 1.298 178.581 177.300 -0.029 0.000 1.153 335 P CA 0.994 64.081 63.100 -0.022 0.000 0.858 335 P CB 0.230 31.922 31.700 -0.013 0.000 0.789 336 E N -0.457 119.722 120.200 -0.035 0.000 2.051 336 E HA -0.169 4.178 4.350 -0.006 0.000 0.192 336 E C 1.936 178.482 176.600 -0.090 0.000 0.991 336 E CA 1.058 57.431 56.400 -0.045 0.000 0.799 336 E CB -0.454 29.225 29.700 -0.036 0.000 0.748 336 E HN 0.150 nan 8.360 nan 0.000 0.449 337 I N 0.724 121.220 120.570 -0.123 0.000 2.315 337 I HA -0.216 3.951 4.170 -0.006 0.000 0.248 337 I C 2.571 178.508 176.117 -0.300 0.000 1.117 337 I CA 0.788 61.926 61.300 -0.269 0.000 1.404 337 I CB -0.342 37.522 38.000 -0.226 0.000 1.071 337 I HN 0.170 nan 8.210 nan 0.000 0.419 338 A N 0.384 123.147 122.820 -0.094 0.000 1.908 338 A HA -0.279 4.038 4.320 -0.006 0.000 0.218 338 A C 2.327 179.946 177.584 0.059 0.000 1.181 338 A CA 2.019 54.073 52.037 0.029 0.000 0.627 338 A CB -0.617 18.386 19.000 0.005 0.000 0.818 338 A HN 0.479 nan 8.150 nan 0.000 0.445 339 E N -0.457 119.746 120.200 0.006 0.000 2.107 339 E HA -0.114 4.233 4.350 -0.006 0.000 0.191 339 E C 1.894 178.516 176.600 0.036 0.000 0.982 339 E CA 0.826 57.245 56.400 0.032 0.000 0.809 339 E CB -0.182 29.527 29.700 0.015 0.000 0.756 339 E HN 0.675 nan 8.360 nan 0.000 0.459 340 I N 0.350 120.894 120.570 -0.042 0.000 2.163 340 I HA -0.315 3.852 4.170 -0.006 0.000 0.243 340 I C 2.064 178.230 176.117 0.082 0.000 1.085 340 I CA 1.351 62.630 61.300 -0.035 0.000 1.347 340 I CB -0.345 37.561 38.000 -0.156 0.000 1.044 340 I HN 0.166 nan 8.210 nan 0.000 0.408 341 F N 0.430 120.415 119.950 0.058 0.000 2.095 341 F HA -0.252 4.272 4.527 -0.006 0.000 0.298 341 F C 2.872 178.760 175.800 0.148 0.000 1.104 341 F CA 1.078 59.123 58.000 0.074 0.000 1.232 341 F CB -0.343 38.685 39.000 0.047 0.000 0.987 341 F HN -0.089 nan 8.300 nan 0.000 0.475 342 R N 0.558 121.240 120.500 0.304 0.000 2.073 342 R HA -0.158 4.179 4.340 -0.006 0.000 0.234 342 R C 2.124 178.522 176.300 0.164 0.000 1.134 342 R CA 1.507 57.728 56.100 0.203 0.000 0.952 342 R CB -0.275 30.111 30.300 0.144 0.000 0.850 342 R HN 0.282 nan 8.270 nan 0.000 0.433 343 K N -0.693 119.795 120.400 0.146 0.000 2.097 343 K HA -0.061 4.256 4.320 -0.006 0.000 0.205 343 K C 2.072 178.756 176.600 0.140 0.000 1.050 343 K CA 1.681 58.038 56.287 0.117 0.000 0.938 343 K CB -0.058 32.496 32.500 0.090 0.000 0.718 343 K HN 0.143 nan 8.250 nan 0.000 0.442 344 T N 1.148 115.828 114.554 0.210 0.000 2.708 344 T HA -0.135 4.211 4.350 -0.006 0.000 0.266 344 T C 2.020 176.840 174.700 0.200 0.000 1.037 344 T CA 1.363 63.602 62.100 0.231 0.000 1.146 344 T CB -0.253 68.868 68.868 0.422 0.000 0.865 344 T HN 0.310 nan 8.240 nan 0.000 0.435 345 A N 1.327 124.286 122.820 0.232 0.000 1.883 345 A HA -0.017 4.299 4.320 -0.006 0.000 0.217 345 A C 2.335 179.983 177.584 0.108 0.000 1.186 345 A CA 1.279 53.416 52.037 0.166 0.000 0.624 345 A CB -0.965 18.131 19.000 0.161 0.000 0.822 345 A HN 0.457 nan 8.150 nan 0.000 0.444 346 L N -1.022 120.261 121.223 0.101 0.000 2.012 346 L HA -0.240 4.096 4.340 -0.006 0.000 0.210 346 L C 2.691 179.596 176.870 0.059 0.000 1.073 346 L CA 1.970 56.853 54.840 0.071 0.000 0.748 346 L CB -0.516 41.584 42.059 0.067 0.000 0.891 346 L HN 0.551 nan 8.230 nan 0.000 0.431 347 E N -0.020 120.219 120.200 0.065 0.000 2.118 347 E HA -0.235 4.112 4.350 -0.006 0.000 0.195 347 E C 2.304 178.927 176.600 0.038 0.000 0.992 347 E CA 1.143 57.572 56.400 0.048 0.000 0.804 347 E CB 0.145 29.876 29.700 0.051 0.000 0.741 347 E HN 0.365 nan 8.360 nan 0.000 0.458 348 R N -0.524 120.004 120.500 0.048 0.000 2.161 348 R HA 0.044 4.381 4.340 -0.006 0.000 0.213 348 R C 1.589 177.907 176.300 0.029 0.000 1.055 348 R CA 0.634 56.755 56.100 0.035 0.000 0.996 348 R CB -0.152 30.176 30.300 0.046 0.000 0.901 348 R HN -0.015 nan 8.270 nan 0.000 0.456 349 R N 0.000 120.521 120.500 0.036 0.000 2.786 349 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 349 R CA 0.000 56.116 56.100 0.027 0.000 0.921 349 R CB 0.000 30.319 30.300 0.032 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535