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 3cl1_1_B DATA FIRST_RESID 219 DATA SEQUENCE RRGDFVRNWQ LVAAVPLFQK LGPAVLVEIV RALRARTVPA GAVICRIGEP DATA SEQUENCE GDRMFFVVEG SVSVATPNPV ELGPGAFFGE MALISGEPRS ATVSAATTVS DATA SEQUENCE LLSLHSADFQ MLCSSSPEIA EIFRKTALER R 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 219 R HA 0.000 nan 4.340 nan 0.000 0.208 219 R C 0.000 176.352 176.300 0.087 0.000 0.893 219 R CA 0.000 56.129 56.100 0.048 0.000 0.921 219 R CB 0.000 30.334 30.300 0.056 0.000 0.687 220 R N 0.641 121.186 120.500 0.076 0.000 2.090 220 R HA -0.042 4.298 4.340 0.000 0.000 0.228 220 R C 2.069 178.481 176.300 0.186 0.000 1.110 220 R CA 2.440 58.614 56.100 0.123 0.000 0.973 220 R CB -0.051 30.293 30.300 0.073 0.000 0.869 220 R HN 0.764 nan 8.270 nan 0.000 0.440 221 G N 0.807 109.683 108.800 0.126 0.000 2.404 221 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 221 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 221 G C 0.941 175.913 174.900 0.121 0.000 1.174 221 G CA 0.823 45.989 45.100 0.111 0.000 0.780 221 G HN 0.308 nan 8.290 nan 0.000 0.537 222 D N -0.095 120.375 120.400 0.117 0.000 2.144 222 D HA -0.090 4.550 4.640 0.000 0.000 0.199 222 D C 1.946 178.311 176.300 0.108 0.000 0.984 222 D CA 0.474 54.530 54.000 0.094 0.000 0.834 222 D CB -0.306 40.543 40.800 0.082 0.000 0.955 222 D HN 0.303 nan 8.370 nan 0.000 0.465 223 F N 1.532 121.497 119.950 0.025 0.000 2.084 223 F HA -0.209 4.319 4.527 0.000 0.000 0.296 223 F C 2.286 178.168 175.800 0.136 0.000 1.111 223 F CA 1.500 59.522 58.000 0.035 0.000 1.224 223 F CB -0.367 38.680 39.000 0.078 0.000 0.991 223 F HN -0.089 nan 8.300 nan 0.000 0.471 224 V N -0.760 119.322 119.914 0.281 0.000 2.626 224 V HA -0.145 3.975 4.120 0.000 0.000 0.252 224 V C 2.318 178.520 176.094 0.180 0.000 1.067 224 V CA 1.825 64.290 62.300 0.275 0.000 1.081 224 V CB -0.911 31.055 31.823 0.238 0.000 0.686 224 V HN 0.350 nan 8.190 nan 0.000 0.468 225 R N 0.288 120.843 120.500 0.090 0.000 2.115 225 R HA -0.031 4.309 4.340 0.000 0.000 0.226 225 R C 2.191 178.485 176.300 -0.011 0.000 1.100 225 R CA 1.448 57.579 56.100 0.051 0.000 0.980 225 R CB -0.353 29.972 30.300 0.043 0.000 0.875 225 R HN 0.527 nan 8.270 nan 0.000 0.445 226 N N -0.337 118.283 118.700 -0.133 0.000 2.289 226 N HA -0.161 4.579 4.740 0.000 0.000 0.184 226 N C 0.953 176.256 175.510 -0.346 0.000 1.016 226 N CA 0.955 53.832 53.050 -0.288 0.000 0.872 226 N CB -0.109 38.100 38.487 -0.465 0.000 0.973 226 N HN 0.266 nan 8.380 nan 0.000 0.433 227 W N 1.101 122.283 121.300 -0.197 0.000 2.381 227 W HA -0.133 4.527 4.660 0.000 0.000 0.301 227 W C 2.981 179.454 176.519 -0.078 0.000 1.205 227 W CA 1.758 59.005 57.345 -0.163 0.000 1.285 227 W CB -0.757 28.595 29.460 -0.180 0.000 1.133 227 W HN 0.168 nan 8.180 nan 0.000 0.521 228 Q N 0.699 120.592 119.800 0.156 0.000 2.119 228 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 228 Q C 1.856 177.897 176.000 0.067 0.000 0.972 228 Q CA 1.800 57.663 55.803 0.101 0.000 0.847 228 Q CB -1.072 27.713 28.738 0.079 0.000 0.903 228 Q HN 0.508 nan 8.270 nan 0.000 0.433 229 L N -0.012 121.234 121.223 0.037 0.000 2.027 229 L HA -0.136 4.204 4.340 0.000 0.000 0.206 229 L C 2.582 179.481 176.870 0.047 0.000 1.074 229 L CA 1.073 55.934 54.840 0.035 0.000 0.745 229 L CB -0.591 41.476 42.059 0.014 0.000 0.898 229 L HN 0.306 nan 8.230 nan 0.000 0.433 230 V N 0.475 120.389 119.914 0.000 0.000 2.392 230 V HA -0.317 3.803 4.120 0.000 0.000 0.249 230 V C 2.776 178.953 176.094 0.139 0.000 1.059 230 V CA 1.777 64.113 62.300 0.059 0.000 1.051 230 V CB -0.881 30.843 31.823 -0.166 0.000 0.658 230 V HN 0.501 nan 8.190 nan 0.000 0.455 231 A N -0.139 122.744 122.820 0.105 0.000 2.024 231 A HA -0.090 4.230 4.320 0.000 0.000 0.220 231 A C 2.306 179.936 177.584 0.076 0.000 1.164 231 A CA 1.784 53.882 52.037 0.102 0.000 0.643 231 A CB -0.539 18.519 19.000 0.096 0.000 0.806 231 A HN 0.604 nan 8.150 nan 0.000 0.451 232 A N -0.833 122.031 122.820 0.073 0.000 2.168 232 A HA 0.322 4.642 4.320 0.000 0.000 0.215 232 A C 0.681 178.291 177.584 0.044 0.000 1.152 232 A CA 0.857 52.931 52.037 0.060 0.000 0.716 232 A CB -0.228 18.813 19.000 0.069 0.000 0.794 232 A HN 0.381 nan 8.150 nan 0.000 0.465 233 V N 0.791 120.718 119.914 0.020 0.000 2.275 233 V HA 0.196 4.316 4.120 0.000 0.000 0.272 233 V C -1.869 174.132 176.094 -0.154 0.000 1.028 233 V CA -1.074 61.168 62.300 -0.096 0.000 0.810 233 V CB 1.161 32.806 31.823 -0.296 0.000 1.043 233 V HN 0.170 nan 8.190 nan 0.000 0.453 234 P HA -0.174 nan 4.420 nan 0.000 0.217 234 P C 1.922 179.168 177.300 -0.090 0.000 1.148 234 P CA 0.792 63.864 63.100 -0.047 0.000 0.828 234 P CB 0.302 31.993 31.700 -0.015 0.000 0.783 235 L N -1.058 120.057 121.223 -0.179 0.000 2.103 235 L HA -0.190 4.150 4.340 0.000 0.000 0.215 235 L C 1.921 178.688 176.870 -0.170 0.000 1.080 235 L CA 1.874 56.578 54.840 -0.226 0.000 0.764 235 L CB -1.201 40.656 42.059 -0.336 0.000 0.890 235 L HN -0.061 nan 8.230 nan 0.000 0.435 236 F N -1.445 118.466 119.950 -0.065 0.000 2.802 236 F HA -0.046 4.481 4.527 0.001 0.000 0.300 236 F C 2.126 177.897 175.800 -0.048 0.000 1.168 236 F CA -0.140 57.804 58.000 -0.094 0.000 1.433 236 F CB -0.295 38.616 39.000 -0.149 0.000 1.115 236 F HN 0.192 nan 8.300 nan 0.000 0.582 237 Q N 0.889 120.750 119.800 0.102 0.000 2.500 237 Q HA -0.125 4.215 4.340 0.000 0.000 0.213 237 Q C 2.061 178.092 176.000 0.053 0.000 0.974 237 Q CA 1.164 57.008 55.803 0.069 0.000 0.918 237 Q CB -0.150 28.610 28.738 0.037 0.000 0.980 237 Q HN 0.474 nan 8.270 nan 0.000 0.505 238 K N 0.323 120.755 120.400 0.053 0.000 2.397 238 K HA 0.268 4.588 4.320 0.000 0.000 0.202 238 K C 0.120 176.740 176.600 0.033 0.000 1.022 238 K CA 0.194 56.498 56.287 0.028 0.000 1.141 238 K CB 0.161 32.662 32.500 0.003 0.000 0.857 238 K HN 0.102 nan 8.250 nan 0.000 0.514 239 L N 0.576 121.830 121.223 0.053 0.000 2.341 239 L HA 0.587 4.927 4.340 0.000 0.000 0.278 239 L C 0.954 177.845 176.870 0.035 0.000 1.005 239 L CA -1.479 53.381 54.840 0.033 0.000 0.818 239 L CB 2.194 44.264 42.059 0.018 0.000 1.259 239 L HN 0.294 nan 8.230 nan 0.000 0.418 240 G N 2.083 110.898 108.800 0.024 0.000 2.651 240 G HA2 0.245 4.205 3.960 0.000 0.000 0.260 240 G HA3 0.245 4.205 3.960 0.000 0.000 0.260 240 G C -1.901 173.027 174.900 0.048 0.000 1.216 240 G CA -0.872 44.247 45.100 0.031 0.000 0.913 240 G HN 0.454 nan 8.290 nan 0.000 0.535 241 P HA -0.180 nan 4.420 nan 0.000 0.216 241 P C 2.148 179.510 177.300 0.104 0.000 1.157 241 P CA 2.416 65.569 63.100 0.088 0.000 0.880 241 P CB 0.110 31.842 31.700 0.053 0.000 0.791 242 A N -0.813 122.045 122.820 0.064 0.000 1.877 242 A HA -0.156 4.164 4.320 0.000 0.000 0.216 242 A C 2.309 179.916 177.584 0.037 0.000 1.186 242 A CA 2.020 54.090 52.037 0.056 0.000 0.620 242 A CB -1.665 17.354 19.000 0.031 0.000 0.822 242 A HN 0.057 nan 8.150 nan 0.000 0.443 243 V N 0.009 119.929 119.914 0.010 0.000 2.548 243 V HA -0.198 3.922 4.120 0.000 0.000 0.249 243 V C 2.496 178.542 176.094 -0.081 0.000 1.055 243 V CA 1.539 63.819 62.300 -0.033 0.000 1.065 243 V CB -0.814 30.987 31.823 -0.037 0.000 0.681 243 V HN 0.532 nan 8.190 nan 0.000 0.462 244 L N -0.243 120.954 121.223 -0.042 0.000 2.012 244 L HA -0.181 4.159 4.340 0.000 0.000 0.210 244 L C 2.514 179.292 176.870 -0.154 0.000 1.073 244 L CA 1.379 56.158 54.840 -0.102 0.000 0.748 244 L CB -0.545 41.579 42.059 0.108 0.000 0.891 244 L HN 0.209 nan 8.230 nan 0.000 0.431 245 V N -0.308 119.659 119.914 0.088 0.000 2.343 245 V HA -0.291 3.830 4.120 0.000 0.000 0.247 245 V C 2.330 178.444 176.094 0.034 0.000 1.051 245 V CA 1.837 64.241 62.300 0.173 0.000 1.036 245 V CB -0.522 31.494 31.823 0.321 0.000 0.654 245 V HN 0.460 nan 8.190 nan 0.000 0.451 246 E N 0.350 120.542 120.200 -0.014 0.000 2.049 246 E HA -0.261 4.089 4.350 0.000 0.000 0.198 246 E C 2.152 178.675 176.600 -0.128 0.000 1.007 246 E CA 2.089 58.461 56.400 -0.046 0.000 0.809 246 E CB -0.382 29.289 29.700 -0.049 0.000 0.749 246 E HN 0.820 nan 8.360 nan 0.000 0.450 247 I N -1.623 118.800 120.570 -0.244 0.000 2.394 247 I HA -0.144 4.026 4.170 0.000 0.000 0.251 247 I C 2.094 177.945 176.117 -0.443 0.000 1.136 247 I CA 0.841 61.919 61.300 -0.371 0.000 1.425 247 I CB -0.132 37.514 38.000 -0.591 0.000 1.079 247 I HN -0.132 nan 8.210 nan 0.000 0.425 248 V N 1.256 120.849 119.914 -0.536 0.000 2.667 248 V HA -0.099 4.021 4.120 0.000 0.000 0.252 248 V C 2.764 178.657 176.094 -0.335 0.000 1.065 248 V CA 1.555 63.431 62.300 -0.706 0.000 1.083 248 V CB -0.957 29.978 31.823 -1.481 0.000 0.692 248 V HN 0.440 nan 8.190 nan 0.000 0.468 249 R N -0.032 120.424 120.500 -0.073 0.000 2.093 249 R HA 0.022 4.362 4.340 0.000 0.000 0.224 249 R C 2.344 178.643 176.300 -0.002 0.000 1.101 249 R CA 1.366 57.524 56.100 0.096 0.000 0.979 249 R CB -0.366 30.001 30.300 0.112 0.000 0.877 249 R HN 0.522 nan 8.270 nan 0.000 0.441 250 A N 1.157 123.933 122.820 -0.073 0.000 1.930 250 A HA 0.072 4.392 4.320 0.000 0.000 0.215 250 A C 1.162 178.687 177.584 -0.097 0.000 1.176 250 A CA 0.240 52.240 52.037 -0.061 0.000 0.632 250 A CB -0.178 18.780 19.000 -0.070 0.000 0.819 250 A HN 0.093 nan 8.150 nan 0.000 0.445 251 L N 0.703 121.832 121.223 -0.158 0.000 2.455 251 L HA 0.385 4.725 4.340 0.000 0.000 0.272 251 L C 0.906 177.706 176.870 -0.116 0.000 1.174 251 L CA -0.252 54.493 54.840 -0.159 0.000 0.869 251 L CB 0.381 42.317 42.059 -0.204 0.000 1.130 251 L HN 0.448 nan 8.230 nan 0.000 0.474 252 R N 3.100 123.530 120.500 -0.116 0.000 2.393 252 R HA 0.786 5.126 4.340 0.000 0.000 0.310 252 R C -0.236 176.057 176.300 -0.012 0.000 0.968 252 R CA -0.189 55.877 56.100 -0.057 0.000 0.867 252 R CB 1.096 31.361 30.300 -0.058 0.000 1.124 252 R HN 0.793 nan 8.270 nan 0.000 0.450 253 A N 2.507 125.333 122.820 0.011 0.000 2.328 253 A HA 0.689 5.009 4.320 0.000 0.000 0.284 253 A C 0.387 178.009 177.584 0.063 0.000 1.160 253 A CA -0.406 51.655 52.037 0.041 0.000 0.818 253 A CB 0.246 19.263 19.000 0.028 0.000 1.087 253 A HN 1.086 nan 8.150 nan 0.000 0.504 254 R N 0.583 121.136 120.500 0.089 0.000 2.740 254 R HA 0.706 5.046 4.340 0.000 0.000 0.273 254 R C -1.391 174.961 176.300 0.088 0.000 0.998 254 R CA -0.442 55.712 56.100 0.090 0.000 0.900 254 R CB 1.355 31.720 30.300 0.109 0.000 1.223 254 R HN 0.381 nan 8.270 nan 0.000 0.466 255 T N 1.980 116.575 114.554 0.068 0.000 2.794 255 T HA 0.446 4.796 4.350 0.000 0.000 0.280 255 T C -0.868 173.860 174.700 0.047 0.000 0.987 255 T CA -0.574 61.560 62.100 0.057 0.000 0.993 255 T CB 1.492 70.388 68.868 0.046 0.000 0.939 255 T HN 0.341 nan 8.240 nan 0.000 0.449 256 V N 6.875 126.812 119.914 0.039 0.000 2.409 256 V HA 0.410 4.530 4.120 0.000 0.000 0.291 256 V C -2.081 174.018 176.094 0.009 0.000 1.020 256 V CA -2.179 60.133 62.300 0.020 0.000 0.848 256 V CB 1.561 33.389 31.823 0.008 0.000 0.990 256 V HN 0.710 nan 8.190 nan 0.000 0.430 257 P HA 0.177 nan 4.420 nan 0.000 0.272 257 P C -0.222 177.072 177.300 -0.011 0.000 1.223 257 P CA -0.089 63.011 63.100 -0.000 0.000 0.784 257 P CB 0.800 32.500 31.700 0.001 0.000 0.923 258 A N 1.694 124.506 122.820 -0.012 0.000 2.567 258 A HA 0.368 4.688 4.320 0.000 0.000 0.240 258 A C 1.560 179.128 177.584 -0.026 0.000 1.053 258 A CA 0.972 52.997 52.037 -0.021 0.000 0.755 258 A CB -1.562 17.428 19.000 -0.017 0.000 0.978 258 A HN 0.901 nan 8.150 nan 0.000 0.507 259 G N 1.065 109.842 108.800 -0.038 0.000 2.268 259 G HA2 0.119 4.079 3.960 0.000 0.000 0.240 259 G HA3 0.119 4.079 3.960 0.000 0.000 0.240 259 G C 0.712 175.585 174.900 -0.045 0.000 1.010 259 G CA 0.478 45.554 45.100 -0.041 0.000 0.618 259 G HN 2.297 nan 8.290 nan 0.000 0.516 260 A N 0.612 123.408 122.820 -0.041 0.000 2.477 260 A HA 0.602 4.922 4.320 0.000 0.000 0.246 260 A C 0.798 178.347 177.584 -0.058 0.000 1.078 260 A CA 0.470 52.484 52.037 -0.039 0.000 0.770 260 A CB 0.735 19.720 19.000 -0.026 0.000 1.011 260 A HN 1.199 nan 8.150 nan 0.000 0.494 261 V N 4.322 124.204 119.914 -0.053 0.000 2.521 261 V HA 0.002 4.122 4.120 0.000 0.000 0.286 261 V C 1.167 177.215 176.094 -0.078 0.000 1.034 261 V CA 0.610 62.869 62.300 -0.069 0.000 1.045 261 V CB 0.575 32.370 31.823 -0.047 0.000 0.974 261 V HN 0.838 nan 8.190 nan 0.000 0.480 262 I N 4.084 124.577 120.570 -0.128 0.000 2.628 262 I HA 0.077 4.247 4.170 0.000 0.000 0.255 262 I C 0.840 176.871 176.117 -0.145 0.000 1.119 262 I CA 0.800 61.989 61.300 -0.184 0.000 1.448 262 I CB 0.384 38.201 38.000 -0.305 0.000 1.133 262 I HN 0.774 nan 8.210 nan 0.000 0.438 263 C N -0.642 118.599 119.300 -0.098 0.000 2.985 263 C HA 0.660 5.120 4.460 0.000 0.000 0.314 263 C C -0.435 174.545 174.990 -0.017 0.000 1.215 263 C CA -1.054 57.960 59.018 -0.007 0.000 1.414 263 C CB 2.002 29.792 27.740 0.082 0.000 1.842 263 C HN 0.257 nan 8.230 nan 0.000 0.477 264 R N 2.328 122.830 120.500 0.004 0.000 2.514 264 R HA 0.599 4.939 4.340 0.000 0.000 0.301 264 R C -0.350 175.951 176.300 0.001 0.000 0.962 264 R CA -0.765 55.331 56.100 -0.007 0.000 0.882 264 R CB 1.489 31.787 30.300 -0.004 0.000 1.143 264 R HN 1.015 nan 8.270 nan 0.000 0.452 265 I N 3.444 124.009 120.570 -0.008 0.000 2.845 265 I HA -0.075 4.095 4.170 0.000 0.000 0.296 265 I C 1.070 177.187 176.117 0.000 0.000 1.216 265 I CA 2.241 63.539 61.300 -0.004 0.000 1.438 265 I CB 0.485 38.478 38.000 -0.011 0.000 1.342 265 I HN 1.043 nan 8.210 nan 0.000 0.577 266 G N 4.838 113.640 108.800 0.004 0.000 2.199 266 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 266 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 266 G C 0.184 175.088 174.900 0.007 0.000 0.982 266 G CA 0.162 45.264 45.100 0.004 0.000 0.632 266 G HN 0.682 nan 8.290 nan 0.000 0.529 267 E N 1.764 121.970 120.200 0.011 0.000 2.318 267 E HA 0.407 4.757 4.350 0.000 0.000 0.265 267 E C -2.236 174.374 176.600 0.017 0.000 1.069 267 E CA -1.753 54.656 56.400 0.015 0.000 0.893 267 E CB 1.364 31.076 29.700 0.020 0.000 1.076 267 E HN 0.198 nan 8.360 nan 0.000 0.414 268 P HA 0.081 nan 4.420 nan 0.000 0.275 268 P C -0.647 176.665 177.300 0.018 0.000 1.227 268 P CA -0.284 62.822 63.100 0.011 0.000 0.781 268 P CB 0.776 32.480 31.700 0.007 0.000 0.906 269 G N 1.631 110.434 108.800 0.005 0.000 2.487 269 G HA2 0.384 4.344 3.960 0.000 0.000 0.314 269 G HA3 0.384 4.344 3.960 0.000 0.000 0.314 269 G C 0.144 175.023 174.900 -0.036 0.000 1.267 269 G CA -0.513 44.589 45.100 0.003 0.000 0.937 269 G HN 0.526 nan 8.290 nan 0.000 0.481 270 D N 1.138 121.521 120.400 -0.028 0.000 2.431 270 D HA 0.061 4.701 4.640 0.000 0.000 0.213 270 D C 0.723 176.977 176.300 -0.076 0.000 1.130 270 D CA -0.275 53.699 54.000 -0.043 0.000 0.834 270 D CB 0.597 41.389 40.800 -0.013 0.000 0.985 270 D HN 0.621 nan 8.370 nan 0.000 0.504 271 R N -0.374 120.024 120.500 -0.171 0.000 2.734 271 R HA 0.623 4.963 4.340 0.000 0.000 0.271 271 R C -1.042 174.893 176.300 -0.610 0.000 1.021 271 R CA -0.965 54.912 56.100 -0.371 0.000 0.893 271 R CB 1.336 31.391 30.300 -0.408 0.000 1.244 271 R HN 0.070 nan 8.270 nan 0.000 0.464 272 M N 0.267 119.386 119.600 -0.802 0.000 2.761 272 M HA 0.699 5.179 4.480 0.000 0.000 0.305 272 M C -1.687 173.918 176.300 -1.157 0.000 1.235 272 M CA -0.722 54.061 55.300 -0.862 0.000 0.850 272 M CB 2.143 34.261 32.600 -0.802 0.000 1.744 272 M HN 0.479 nan 8.290 nan 0.000 0.480 273 F N 0.466 119.864 119.950 -0.919 0.000 2.563 273 F HA 0.745 5.272 4.527 0.000 0.000 0.316 273 F C -1.325 173.912 175.800 -0.940 0.000 1.076 273 F CA -0.524 56.938 58.000 -0.896 0.000 0.921 273 F CB 1.981 40.221 39.000 -1.267 0.000 1.209 273 F HN 0.431 nan 8.300 nan 0.000 0.462 274 F N 1.153 121.131 119.950 0.046 0.000 2.507 274 F HA 0.612 5.139 4.527 0.000 0.000 0.325 274 F C -0.471 175.432 175.800 0.172 0.000 1.116 274 F CA -1.283 56.804 58.000 0.145 0.000 0.930 274 F CB 1.653 40.750 39.000 0.163 0.000 1.146 274 F HN 0.010 nan 8.300 nan 0.000 0.447 275 V N 4.312 124.431 119.914 0.343 0.000 2.432 275 V HA 0.135 4.256 4.120 0.000 0.000 0.271 275 V C 0.489 176.706 176.094 0.205 0.000 1.046 275 V CA -0.177 62.282 62.300 0.266 0.000 0.945 275 V CB 1.088 33.047 31.823 0.227 0.000 0.992 275 V HN 0.817 nan 8.190 nan 0.000 0.471 276 V N 3.443 123.459 119.914 0.169 0.000 2.581 276 V HA 0.186 4.307 4.120 0.000 0.000 0.240 276 V C 0.716 176.865 176.094 0.092 0.000 1.054 276 V CA 0.956 63.331 62.300 0.125 0.000 1.076 276 V CB 0.216 32.107 31.823 0.114 0.000 0.748 276 V HN 0.933 nan 8.190 nan 0.000 0.474 277 E N -1.829 118.423 120.200 0.085 0.000 2.366 277 E HA 0.495 4.845 4.350 0.000 0.000 0.278 277 E C -0.195 176.439 176.600 0.056 0.000 0.923 277 E CA 0.311 56.748 56.400 0.061 0.000 0.761 277 E CB 2.058 31.789 29.700 0.053 0.000 1.231 277 E HN 0.392 nan 8.360 nan 0.000 0.443 278 G N 1.465 110.288 108.800 0.039 0.000 2.660 278 G HA2 -0.049 3.912 3.960 0.000 0.000 0.215 278 G HA3 -0.049 3.912 3.960 0.000 0.000 0.215 278 G C -0.727 174.186 174.900 0.021 0.000 1.345 278 G CA -0.284 44.831 45.100 0.025 0.000 0.877 278 G HN 1.192 nan 8.290 nan 0.000 0.549 279 S N -1.856 113.844 115.700 0.001 0.000 2.579 279 S HA 0.908 5.378 4.470 0.000 0.000 0.272 279 S C -0.300 174.264 174.600 -0.060 0.000 1.141 279 S CA 0.307 58.496 58.200 -0.019 0.000 0.843 279 S CB 1.770 64.953 63.200 -0.029 0.000 1.122 279 S HN 2.381 nan 8.310 nan 0.000 0.468 280 V N -1.091 118.754 119.914 -0.114 0.000 2.994 280 V HA 0.943 5.063 4.120 0.000 0.000 0.318 280 V C -0.160 175.799 176.094 -0.225 0.000 1.085 280 V CA -0.652 61.516 62.300 -0.221 0.000 0.998 280 V CB 1.558 33.113 31.823 -0.446 0.000 1.063 280 V HN 1.020 nan 8.190 nan 0.000 0.447 281 S N 1.201 116.755 115.700 -0.242 0.000 2.596 281 S HA 0.642 5.112 4.470 0.000 0.000 0.318 281 S C -0.775 173.688 174.600 -0.228 0.000 1.097 281 S CA -0.481 57.604 58.200 -0.193 0.000 1.080 281 S CB 1.103 64.223 63.200 -0.134 0.000 0.991 281 S HN 0.859 nan 8.310 nan 0.000 0.471 282 V N 4.889 124.678 119.914 -0.208 0.000 2.408 282 V HA 0.419 4.539 4.120 0.000 0.000 0.267 282 V C 0.909 176.932 176.094 -0.118 0.000 1.047 282 V CA -0.490 61.701 62.300 -0.182 0.000 0.937 282 V CB 0.771 32.499 31.823 -0.159 0.000 0.999 282 V HN 0.995 nan 8.190 nan 0.000 0.472 283 A N 4.226 126.983 122.820 -0.104 0.000 3.074 283 A HA 0.374 4.694 4.320 0.000 0.000 0.251 283 A C 1.078 178.629 177.584 -0.056 0.000 1.695 283 A CA -0.191 51.802 52.037 -0.074 0.000 1.343 283 A CB -0.969 17.991 19.000 -0.068 0.000 1.078 283 A HN 0.890 nan 8.150 nan 0.000 0.644 284 T N -2.411 112.111 114.554 -0.054 0.000 2.813 284 T HA 0.317 4.667 4.350 0.000 0.000 0.297 284 T C -1.438 173.241 174.700 -0.034 0.000 1.036 284 T CA -1.231 60.845 62.100 -0.039 0.000 1.044 284 T CB 0.321 69.167 68.868 -0.037 0.000 0.993 284 T HN 0.139 nan 8.240 nan 0.000 0.535 285 P HA -0.052 nan 4.420 nan 0.000 0.218 285 P C 0.645 177.930 177.300 -0.026 0.000 1.154 285 P CA 1.741 64.827 63.100 -0.023 0.000 0.872 285 P CB -0.521 31.168 31.700 -0.018 0.000 0.790 286 N N -0.177 118.507 118.700 -0.027 0.000 2.501 286 N HA 0.372 5.112 4.740 0.000 0.000 0.245 286 N C -2.813 172.674 175.510 -0.038 0.000 0.974 286 N CA -1.771 51.262 53.050 -0.029 0.000 0.941 286 N CB -0.317 38.155 38.487 -0.025 0.000 1.122 286 N HN 0.018 nan 8.380 nan 0.000 0.507 287 P HA 0.155 nan 4.420 nan 0.000 0.267 287 P C -0.501 176.763 177.300 -0.060 0.000 1.200 287 P CA -0.134 62.932 63.100 -0.056 0.000 0.772 287 P CB 0.900 32.566 31.700 -0.058 0.000 0.855 288 V N 2.760 122.629 119.914 -0.076 0.000 2.384 288 V HA 0.233 4.353 4.120 0.000 0.000 0.287 288 V C 0.352 176.386 176.094 -0.100 0.000 1.020 288 V CA -0.562 61.691 62.300 -0.079 0.000 0.850 288 V CB 1.151 32.928 31.823 -0.078 0.000 0.987 288 V HN 0.520 nan 8.190 nan 0.000 0.436 289 E N 4.995 125.144 120.200 -0.084 0.000 2.259 289 E HA 0.517 4.868 4.350 0.000 0.000 0.281 289 E C -1.349 175.198 176.600 -0.088 0.000 1.027 289 E CA -0.501 55.846 56.400 -0.089 0.000 0.838 289 E CB 0.963 30.623 29.700 -0.065 0.000 1.066 289 E HN 0.611 nan 8.360 nan 0.000 0.401 290 L N 4.470 125.632 121.223 -0.103 0.000 2.319 290 L HA 0.497 4.837 4.340 0.000 0.000 0.281 290 L C 0.622 177.473 176.870 -0.031 0.000 1.005 290 L CA -0.843 53.954 54.840 -0.071 0.000 0.828 290 L CB 1.732 43.746 42.059 -0.075 0.000 1.227 290 L HN 0.656 nan 8.230 nan 0.000 0.415 291 G N 2.936 111.728 108.800 -0.013 0.000 2.525 291 G HA2 0.520 4.480 3.960 0.000 0.000 0.287 291 G HA3 0.520 4.480 3.960 0.000 0.000 0.287 291 G C -2.700 172.225 174.900 0.042 0.000 1.350 291 G CA -1.391 43.715 45.100 0.009 0.000 1.039 291 G HN 0.310 nan 8.290 nan 0.000 0.513 292 P HA 0.219 nan 4.420 nan 0.000 0.265 292 P C 0.851 178.192 177.300 0.069 0.000 1.193 292 P CA 1.461 64.602 63.100 0.069 0.000 0.765 292 P CB 1.016 32.748 31.700 0.053 0.000 0.823 293 G N 1.465 110.325 108.800 0.101 0.000 2.268 293 G HA2 -0.199 3.761 3.960 0.000 0.000 0.240 293 G HA3 -0.199 3.761 3.960 0.000 0.000 0.240 293 G C 0.469 175.454 174.900 0.142 0.000 1.010 293 G CA 0.052 45.209 45.100 0.095 0.000 0.618 293 G HN 0.854 nan 8.290 nan 0.000 0.516 294 A N 0.226 123.114 122.820 0.113 0.000 2.366 294 A HA 0.762 5.082 4.320 0.000 0.000 0.249 294 A C 0.006 177.698 177.584 0.181 0.000 1.084 294 A CA 0.600 52.663 52.037 0.044 0.000 0.794 294 A CB 0.137 19.133 19.000 -0.007 0.000 1.034 294 A HN 1.664 nan 8.150 nan 0.000 0.491 295 F N -0.772 119.264 119.950 0.144 0.000 2.577 295 F HA 0.864 5.391 4.527 0.000 0.000 0.318 295 F C -0.802 175.052 175.800 0.089 0.000 1.065 295 F CA -1.955 56.028 58.000 -0.029 0.000 0.929 295 F CB 1.173 40.076 39.000 -0.161 0.000 1.237 295 F HN 0.632 nan 8.300 nan 0.000 0.468 296 F N -1.366 118.649 119.950 0.108 0.000 2.686 296 F HA 0.804 5.332 4.527 0.000 0.000 0.311 296 F C 0.335 176.185 175.800 0.083 0.000 1.128 296 F CA -1.081 56.964 58.000 0.074 0.000 0.946 296 F CB 1.685 40.684 39.000 -0.001 0.000 1.336 296 F HN 1.143 nan 8.300 nan 0.000 0.457 297 G N 0.404 109.323 108.800 0.198 0.000 2.176 297 G HA2 -0.289 3.671 3.960 0.000 0.000 0.232 297 G HA3 -0.289 3.671 3.960 0.000 0.000 0.232 297 G C 0.846 175.647 174.900 -0.164 0.000 0.986 297 G CA 0.344 45.480 45.100 0.060 0.000 0.643 297 G HN 1.090 nan 8.290 nan 0.000 0.522 298 E N 0.723 120.813 120.200 -0.183 0.000 2.208 298 E HA 0.011 4.361 4.350 0.000 0.000 0.193 298 E C 2.315 178.793 176.600 -0.203 0.000 0.988 298 E CA 1.208 57.391 56.400 -0.362 0.000 0.828 298 E CB -0.487 29.071 29.700 -0.236 0.000 0.763 298 E HN 0.610 nan 8.360 nan 0.000 0.478 299 M N 1.049 120.617 119.600 -0.055 0.000 2.117 299 M HA -0.076 4.404 4.480 0.000 0.000 0.262 299 M C 2.472 178.745 176.300 -0.045 0.000 1.065 299 M CA 2.072 57.364 55.300 -0.013 0.000 1.114 299 M CB -0.291 32.326 32.600 0.027 0.000 1.361 299 M HN 0.254 nan 8.290 nan 0.000 0.408 300 A N 0.024 122.804 122.820 -0.067 0.000 1.969 300 A HA -0.061 4.260 4.320 0.000 0.000 0.218 300 A C 2.056 179.573 177.584 -0.113 0.000 1.169 300 A CA 1.108 53.105 52.037 -0.066 0.000 0.635 300 A CB -0.740 18.233 19.000 -0.046 0.000 0.810 300 A HN 0.451 nan 8.150 nan 0.000 0.445 301 L N -0.894 120.192 121.223 -0.229 0.000 2.109 301 L HA -0.097 4.243 4.340 0.000 0.000 0.207 301 L C 2.385 179.177 176.870 -0.129 0.000 1.086 301 L CA 1.048 55.703 54.840 -0.308 0.000 0.760 301 L CB -0.456 41.107 42.059 -0.826 0.000 0.910 301 L HN 0.367 nan 8.230 nan 0.000 0.437 302 I N -0.466 120.055 120.570 -0.083 0.000 2.277 302 I HA -0.214 3.956 4.170 0.000 0.000 0.243 302 I C 2.672 178.812 176.117 0.039 0.000 1.094 302 I CA 1.525 62.857 61.300 0.053 0.000 1.393 302 I CB -0.161 37.896 38.000 0.094 0.000 1.078 302 I HN 0.255 nan 8.210 nan 0.000 0.417 303 S N 0.092 115.800 115.700 0.013 0.000 2.501 303 S HA 0.163 4.633 4.470 0.000 0.000 0.220 303 S C 1.788 176.393 174.600 0.009 0.000 0.997 303 S CA 0.477 58.688 58.200 0.018 0.000 0.919 303 S CB 0.361 63.571 63.200 0.017 0.000 0.778 303 S HN 0.592 nan 8.310 nan 0.000 0.523 304 G N 0.886 109.684 108.800 -0.004 0.000 2.162 304 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 304 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 304 G C -0.171 174.726 174.900 -0.005 0.000 0.976 304 G CA 0.444 45.540 45.100 -0.005 0.000 0.655 304 G HN 0.637 nan 8.290 nan 0.000 0.533 305 E N 0.775 120.973 120.200 -0.004 0.000 2.314 305 E HA 0.456 4.806 4.350 0.000 0.000 0.262 305 E C -2.140 174.459 176.600 -0.002 0.000 1.093 305 E CA -1.858 54.542 56.400 -0.000 0.000 0.908 305 E CB 0.738 30.440 29.700 0.004 0.000 1.091 305 E HN 0.186 nan 8.360 nan 0.000 0.425 306 P HA 0.035 nan 4.420 nan 0.000 0.272 306 P C -0.807 176.498 177.300 0.008 0.000 1.240 306 P CA -0.337 62.766 63.100 0.005 0.000 0.791 306 P CB 0.491 32.194 31.700 0.005 0.000 0.978 307 R N 0.921 121.430 120.500 0.015 0.000 2.523 307 R HA -0.016 4.324 4.340 0.000 0.000 0.281 307 R C 1.279 177.587 176.300 0.014 0.000 0.969 307 R CA 0.571 56.685 56.100 0.023 0.000 1.093 307 R CB -0.831 29.489 30.300 0.034 0.000 0.917 307 R HN 0.601 nan 8.270 nan 0.000 0.408 308 S N 0.721 116.430 115.700 0.015 0.000 2.527 308 S HA 0.195 4.665 4.470 0.000 0.000 0.222 308 S C 0.695 175.295 174.600 -0.001 0.000 0.985 308 S CA 0.271 58.475 58.200 0.008 0.000 0.921 308 S CB 0.393 63.600 63.200 0.011 0.000 0.772 308 S HN 0.746 nan 8.310 nan 0.000 0.529 309 A N 0.310 123.128 122.820 -0.003 0.000 2.604 309 A HA 0.633 4.953 4.320 0.000 0.000 0.295 309 A C -0.505 177.061 177.584 -0.031 0.000 1.067 309 A CA -0.729 51.295 52.037 -0.021 0.000 0.683 309 A CB 0.656 19.637 19.000 -0.032 0.000 1.281 309 A HN 0.094 nan 8.150 nan 0.000 0.407 310 T N 1.203 115.728 114.554 -0.048 0.000 2.869 310 T HA 0.508 4.858 4.350 0.000 0.000 0.295 310 T C -0.277 174.352 174.700 -0.119 0.000 0.987 310 T CA 0.034 62.094 62.100 -0.067 0.000 1.109 310 T CB 0.623 69.455 68.868 -0.059 0.000 0.932 310 T HN 0.675 nan 8.240 nan 0.000 0.518 311 V N 3.449 123.265 119.914 -0.162 0.000 2.487 311 V HA 0.544 4.664 4.120 0.000 0.000 0.298 311 V C -0.122 175.813 176.094 -0.265 0.000 1.028 311 V CA -0.743 61.377 62.300 -0.301 0.000 0.860 311 V CB 1.892 33.393 31.823 -0.537 0.000 0.991 311 V HN 0.952 nan 8.190 nan 0.000 0.427 312 S N 2.399 117.952 115.700 -0.244 0.000 2.600 312 S HA 0.806 5.276 4.470 0.000 0.000 0.300 312 S C 0.101 174.592 174.600 -0.181 0.000 1.087 312 S CA -0.525 57.569 58.200 -0.177 0.000 0.965 312 S CB 1.936 65.064 63.200 -0.120 0.000 1.089 312 S HN 1.086 nan 8.310 nan 0.000 0.496 313 A N 0.946 123.690 122.820 -0.126 0.000 2.491 313 A HA 0.562 4.882 4.320 0.000 0.000 0.261 313 A C 1.154 178.689 177.584 -0.081 0.000 1.101 313 A CA 0.086 52.067 52.037 -0.093 0.000 0.772 313 A CB -0.262 18.705 19.000 -0.054 0.000 1.043 313 A HN 1.032 nan 8.150 nan 0.000 0.501 314 A N 2.734 125.506 122.820 -0.080 0.000 1.878 314 A HA 0.289 4.609 4.320 0.000 0.000 0.213 314 A C 1.502 179.060 177.584 -0.043 0.000 1.192 314 A CA 1.720 53.718 52.037 -0.065 0.000 0.619 314 A CB -0.587 18.372 19.000 -0.069 0.000 0.837 314 A HN 1.142 nan 8.150 nan 0.000 0.446 315 T N -3.654 110.879 114.554 -0.034 0.000 2.938 315 T HA 0.490 4.841 4.350 0.000 0.000 0.285 315 T C 0.013 174.704 174.700 -0.014 0.000 1.028 315 T CA -0.254 61.835 62.100 -0.019 0.000 1.005 315 T CB 0.662 69.524 68.868 -0.011 0.000 1.157 315 T HN 0.046 nan 8.240 nan 0.000 0.550 316 T N 1.261 115.813 114.554 -0.005 0.000 2.905 316 T HA 0.338 4.688 4.350 0.000 0.000 0.299 316 T C -0.253 174.455 174.700 0.013 0.000 1.024 316 T CA -0.125 61.977 62.100 0.004 0.000 1.151 316 T CB 0.040 68.913 68.868 0.009 0.000 0.987 316 T HN 0.539 nan 8.240 nan 0.000 0.535 317 V N 3.262 123.188 119.914 0.020 0.000 2.588 317 V HA 0.510 4.630 4.120 0.000 0.000 0.304 317 V C -0.040 176.089 176.094 0.059 0.000 1.042 317 V CA -0.729 61.594 62.300 0.038 0.000 0.877 317 V CB 2.342 34.184 31.823 0.032 0.000 0.996 317 V HN 0.904 nan 8.190 nan 0.000 0.425 318 S N 6.430 122.174 115.700 0.073 0.000 2.438 318 S HA 0.737 5.208 4.470 0.000 0.000 0.293 318 S C -0.840 173.835 174.600 0.126 0.000 1.141 318 S CA -0.431 57.822 58.200 0.087 0.000 1.080 318 S CB 0.144 63.388 63.200 0.074 0.000 0.978 318 S HN 0.545 nan 8.310 nan 0.000 0.479 319 L N 4.615 125.925 121.223 0.146 0.000 2.323 319 L HA 0.657 4.997 4.340 0.000 0.000 0.265 319 L C -0.884 176.105 176.870 0.197 0.000 1.012 319 L CA -0.983 53.982 54.840 0.208 0.000 0.820 319 L CB 1.893 44.104 42.059 0.253 0.000 1.334 319 L HN 0.496 nan 8.230 nan 0.000 0.427 320 L N 1.352 122.724 121.223 0.249 0.000 2.362 320 L HA 0.527 4.867 4.340 0.000 0.000 0.275 320 L C -0.283 176.719 176.870 0.221 0.000 0.998 320 L CA -0.303 54.661 54.840 0.207 0.000 0.820 320 L CB 2.145 44.335 42.059 0.219 0.000 1.270 320 L HN 0.678 nan 8.230 nan 0.000 0.415 321 S N 3.129 118.846 115.700 0.029 0.000 2.568 321 S HA 0.789 5.259 4.470 0.000 0.000 0.302 321 S C -1.040 173.384 174.600 -0.292 0.000 1.082 321 S CA -0.773 57.267 58.200 -0.267 0.000 1.009 321 S CB 2.345 65.241 63.200 -0.506 0.000 1.069 321 S HN 0.399 nan 8.310 nan 0.000 0.500 322 L N 2.656 123.657 121.223 -0.369 0.000 2.372 322 L HA 0.491 4.832 4.340 0.000 0.000 0.273 322 L C -0.547 176.142 176.870 -0.302 0.000 0.989 322 L CA -0.273 54.427 54.840 -0.233 0.000 0.841 322 L CB 0.915 43.024 42.059 0.084 0.000 1.225 322 L HN 0.953 nan 8.230 nan 0.000 0.414 323 H N 1.317 120.319 119.070 -0.115 0.000 2.836 323 H HA 0.049 4.605 4.556 0.000 0.000 0.368 323 H C 1.271 176.572 175.328 -0.045 0.000 1.164 323 H CA 0.910 56.896 56.048 -0.104 0.000 1.425 323 H CB 0.864 30.588 29.762 -0.064 0.000 1.414 323 H HN 0.745 nan 8.280 nan 0.000 0.614 324 S N 1.695 117.449 115.700 0.089 0.000 2.365 324 S HA -0.284 4.186 4.470 0.000 0.000 0.225 324 S C 2.305 176.994 174.600 0.148 0.000 1.039 324 S CA 1.460 59.709 58.200 0.081 0.000 1.033 324 S CB -0.471 62.745 63.200 0.026 0.000 0.887 324 S HN 0.734 nan 8.310 nan 0.000 0.447 325 A N 1.621 124.499 122.820 0.098 0.000 1.883 325 A HA -0.138 4.182 4.320 0.000 0.000 0.217 325 A C 1.950 179.574 177.584 0.067 0.000 1.186 325 A CA 1.942 54.020 52.037 0.070 0.000 0.624 325 A CB -1.013 18.011 19.000 0.040 0.000 0.822 325 A HN 0.653 nan 8.150 nan 0.000 0.444 326 D N -1.127 119.321 120.400 0.080 0.000 2.144 326 D HA -0.134 4.506 4.640 0.000 0.000 0.199 326 D C 1.639 177.977 176.300 0.062 0.000 0.984 326 D CA 1.300 55.330 54.000 0.050 0.000 0.834 326 D CB -0.448 40.377 40.800 0.041 0.000 0.955 326 D HN 0.501 nan 8.370 nan 0.000 0.465 327 F N 2.209 122.137 119.950 -0.036 0.000 2.095 327 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 327 F C 2.791 178.582 175.800 -0.015 0.000 1.104 327 F CA 2.802 60.772 58.000 -0.050 0.000 1.232 327 F CB -0.700 38.220 39.000 -0.134 0.000 0.987 327 F HN -0.007 nan 8.300 nan 0.000 0.475 328 Q N 0.365 120.088 119.800 -0.127 0.000 2.119 328 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 328 Q C 2.456 178.359 176.000 -0.160 0.000 0.972 328 Q CA 3.013 58.697 55.803 -0.199 0.000 0.847 328 Q CB -1.612 27.113 28.738 -0.021 0.000 0.903 328 Q HN 0.641 nan 8.270 nan 0.000 0.433 329 M N 0.083 119.628 119.600 -0.090 0.000 2.117 329 M HA 0.248 4.728 4.480 0.000 0.000 0.262 329 M C 2.508 178.754 176.300 -0.089 0.000 1.065 329 M CA 2.142 57.400 55.300 -0.070 0.000 1.114 329 M CB -1.099 31.478 32.600 -0.038 0.000 1.361 329 M HN 0.648 nan 8.290 nan 0.000 0.408 330 L N 0.338 121.497 121.223 -0.107 0.000 2.083 330 L HA -0.101 4.239 4.340 0.000 0.000 0.209 330 L C 2.532 179.339 176.870 -0.105 0.000 1.083 330 L CA 2.273 57.063 54.840 -0.084 0.000 0.752 330 L CB -0.999 41.050 42.059 -0.017 0.000 0.899 330 L HN 0.585 nan 8.230 nan 0.000 0.433 331 C N -0.528 118.642 119.300 -0.216 0.000 2.446 331 C HA -0.109 4.351 4.460 0.000 0.000 0.277 331 C C 3.096 178.020 174.990 -0.110 0.000 1.275 331 C CA 1.085 59.987 59.018 -0.194 0.000 1.727 331 C CB -1.222 26.312 27.740 -0.344 0.000 2.010 331 C HN 0.804 nan 8.230 nan 0.000 0.486 332 S N 0.219 115.860 115.700 -0.099 0.000 2.414 332 S HA -0.087 4.383 4.470 0.000 0.000 0.227 332 S C 1.702 176.273 174.600 -0.047 0.000 1.022 332 S CA 1.519 59.683 58.200 -0.060 0.000 0.958 332 S CB -0.508 62.663 63.200 -0.049 0.000 0.797 332 S HN 0.553 nan 8.310 nan 0.000 0.493 333 S N 1.077 116.746 115.700 -0.052 0.000 2.402 333 S HA 0.129 4.599 4.470 0.000 0.000 0.229 333 S C 0.972 175.551 174.600 -0.035 0.000 1.021 333 S CA 0.906 59.082 58.200 -0.040 0.000 0.974 333 S CB -0.146 63.027 63.200 -0.044 0.000 0.800 333 S HN 0.570 nan 8.310 nan 0.000 0.484 334 S N 0.785 116.460 115.700 -0.041 0.000 2.745 334 S HA 0.431 4.901 4.470 0.000 0.000 0.283 334 S C -2.530 172.041 174.600 -0.047 0.000 1.170 334 S CA -1.644 56.533 58.200 -0.038 0.000 1.119 334 S CB 1.215 64.395 63.200 -0.033 0.000 1.035 334 S HN -0.079 nan 8.310 nan 0.000 0.483 335 P HA 0.050 nan 4.420 nan 0.000 0.221 335 P C 1.548 178.824 177.300 -0.040 0.000 1.150 335 P CA 1.308 64.387 63.100 -0.034 0.000 0.800 335 P CB 0.185 31.871 31.700 -0.023 0.000 0.787 336 E N 0.223 120.395 120.200 -0.046 0.000 2.047 336 E HA -0.164 4.186 4.350 0.000 0.000 0.191 336 E C 1.881 178.418 176.600 -0.105 0.000 0.987 336 E CA 1.296 57.662 56.400 -0.056 0.000 0.799 336 E CB -1.624 28.049 29.700 -0.046 0.000 0.752 336 E HN 0.225 nan 8.360 nan 0.000 0.449 337 I N 0.444 120.928 120.570 -0.144 0.000 2.315 337 I HA -0.123 4.047 4.170 0.000 0.000 0.248 337 I C 3.061 178.974 176.117 -0.341 0.000 1.117 337 I CA 0.924 62.037 61.300 -0.310 0.000 1.404 337 I CB -0.188 37.654 38.000 -0.264 0.000 1.071 337 I HN 0.389 nan 8.210 nan 0.000 0.419 338 A N 0.526 123.278 122.820 -0.113 0.000 1.892 338 A HA -0.322 3.998 4.320 0.000 0.000 0.218 338 A C 2.198 179.803 177.584 0.034 0.000 1.188 338 A CA 2.367 54.409 52.037 0.008 0.000 0.631 338 A CB -0.646 18.344 19.000 -0.018 0.000 0.822 338 A HN 0.417 nan 8.150 nan 0.000 0.447 339 E N -0.085 120.105 120.200 -0.017 0.000 2.077 339 E HA -0.125 4.225 4.350 0.000 0.000 0.193 339 E C 1.724 178.334 176.600 0.017 0.000 0.989 339 E CA 1.374 57.779 56.400 0.009 0.000 0.800 339 E CB -0.334 29.362 29.700 -0.007 0.000 0.746 339 E HN 0.664 nan 8.360 nan 0.000 0.452 340 I N -0.456 120.073 120.570 -0.069 0.000 2.252 340 I HA -0.233 3.938 4.170 0.000 0.000 0.245 340 I C 1.882 178.047 176.117 0.080 0.000 1.102 340 I CA 0.973 62.245 61.300 -0.047 0.000 1.385 340 I CB -0.279 37.619 38.000 -0.170 0.000 1.064 340 I HN 0.133 nan 8.210 nan 0.000 0.414 341 F N 0.170 120.152 119.950 0.053 0.000 2.134 341 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 341 F C 2.821 178.712 175.800 0.152 0.000 1.097 341 F CA 0.694 58.739 58.000 0.075 0.000 1.264 341 F CB -0.297 38.751 39.000 0.080 0.000 1.001 341 F HN -0.064 nan 8.300 nan 0.000 0.479 342 R N 1.191 121.872 120.500 0.301 0.000 2.070 342 R HA -0.155 4.185 4.340 0.000 0.000 0.232 342 R C 2.083 178.483 176.300 0.167 0.000 1.138 342 R CA 1.689 57.911 56.100 0.203 0.000 0.936 342 R CB -0.402 29.981 30.300 0.139 0.000 0.839 342 R HN 0.261 nan 8.270 nan 0.000 0.429 343 K N -0.856 119.631 120.400 0.145 0.000 2.057 343 K HA -0.053 4.267 4.320 0.000 0.000 0.206 343 K C 2.102 178.786 176.600 0.141 0.000 1.050 343 K CA 1.783 58.140 56.287 0.117 0.000 0.935 343 K CB -0.130 32.423 32.500 0.088 0.000 0.715 343 K HN 0.194 nan 8.250 nan 0.000 0.439 344 T N 1.211 115.892 114.554 0.210 0.000 2.708 344 T HA -0.168 4.182 4.350 0.000 0.000 0.266 344 T C 2.013 176.833 174.700 0.201 0.000 1.037 344 T CA 1.466 63.706 62.100 0.233 0.000 1.146 344 T CB -0.282 68.842 68.868 0.427 0.000 0.865 344 T HN 0.322 nan 8.240 nan 0.000 0.435 345 A N 1.073 124.034 122.820 0.235 0.000 1.933 345 A HA 0.013 4.333 4.320 0.000 0.000 0.218 345 A C 2.324 179.973 177.584 0.109 0.000 1.175 345 A CA 1.119 53.255 52.037 0.165 0.000 0.628 345 A CB -0.796 18.300 19.000 0.160 0.000 0.814 345 A HN 0.465 nan 8.150 nan 0.000 0.444 346 L N -0.730 120.555 121.223 0.104 0.000 2.027 346 L HA -0.191 4.149 4.340 0.000 0.000 0.206 346 L C 2.633 179.538 176.870 0.059 0.000 1.074 346 L CA 1.669 56.553 54.840 0.073 0.000 0.745 346 L CB -0.693 41.407 42.059 0.068 0.000 0.898 346 L HN 0.511 nan 8.230 nan 0.000 0.433 347 E N -0.034 120.203 120.200 0.062 0.000 2.118 347 E HA -0.249 4.102 4.350 0.000 0.000 0.195 347 E C 2.286 178.907 176.600 0.035 0.000 0.992 347 E CA 1.164 57.590 56.400 0.044 0.000 0.804 347 E CB -0.082 29.644 29.700 0.042 0.000 0.741 347 E HN 0.461 nan 8.360 nan 0.000 0.458 348 R N 0.303 120.830 120.500 0.045 0.000 2.093 348 R HA 0.021 4.361 4.340 0.000 0.000 0.224 348 R C 1.832 178.149 176.300 0.028 0.000 1.101 348 R CA 0.845 56.964 56.100 0.032 0.000 0.979 348 R CB -0.338 29.987 30.300 0.042 0.000 0.877 348 R HN 0.009 nan 8.270 nan 0.000 0.441 349 R N 0.000 120.521 120.500 0.035 0.000 2.786 349 R HA 0.000 4.340 4.340 0.000 0.000 0.208 349 R CA 0.000 56.117 56.100 0.028 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