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 3co2_1_B DATA FIRST_RESID 219 DATA SEQUENCE RRGDFVRNWQ LVAAVPLFQK LGPAVLVEIV RALRARTVPA GAVICRIGEP DATA SEQUENCE GDRMFFVVEG SVSVATPNPV ELGPGAFFGE MALISGEPWS ATVSAATTVS DATA SEQUENCE LLSLHSADFQ MLCSSSPEIA EIFRKTAL 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 0.000 176.344 176.300 0.074 0.000 0.893 219 R CA 0.000 56.131 56.100 0.051 0.000 0.921 219 R CB 0.000 30.327 30.300 0.046 0.000 0.687 220 R N 0.329 120.858 120.500 0.048 0.000 2.152 220 R HA 0.047 4.386 4.340 -0.002 0.000 0.232 220 R C 2.512 178.865 176.300 0.089 0.000 1.117 220 R CA 2.745 58.874 56.100 0.049 0.000 0.981 220 R CB -0.869 29.423 30.300 -0.012 0.000 0.870 220 R HN 1.909 nan 8.270 nan 0.000 0.451 221 G N 0.932 109.773 108.800 0.067 0.000 2.422 221 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.218 221 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.218 221 G C 1.090 176.045 174.900 0.091 0.000 1.146 221 G CA 0.902 46.042 45.100 0.066 0.000 0.769 221 G HN 0.531 nan 8.290 nan 0.000 0.547 222 D N -0.587 119.873 120.400 0.100 0.000 2.224 222 D HA -0.016 4.623 4.640 -0.002 0.000 0.205 222 D C 1.805 178.171 176.300 0.110 0.000 0.965 222 D CA 0.080 54.134 54.000 0.090 0.000 0.852 222 D CB -0.227 40.618 40.800 0.074 0.000 0.947 222 D HN 0.307 nan 8.370 nan 0.000 0.494 223 F N 0.486 120.451 119.950 0.025 0.000 2.134 223 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 223 F C 2.251 178.093 175.800 0.070 0.000 1.097 223 F CA 0.886 58.909 58.000 0.037 0.000 1.264 223 F CB -0.121 38.892 39.000 0.021 0.000 1.001 223 F HN -0.176 nan 8.300 nan 0.000 0.479 224 V N 0.880 120.951 119.914 0.262 0.000 2.515 224 V HA -0.229 3.890 4.120 -0.002 0.000 0.250 224 V C 2.576 178.763 176.094 0.154 0.000 1.058 224 V CA 1.992 64.399 62.300 0.178 0.000 1.064 224 V CB -0.503 31.370 31.823 0.083 0.000 0.675 224 V HN 0.350 nan 8.190 nan 0.000 0.461 225 R N -0.157 120.405 120.500 0.102 0.000 2.090 225 R HA -0.121 4.218 4.340 -0.002 0.000 0.228 225 R C 1.966 178.288 176.300 0.036 0.000 1.110 225 R CA 1.758 57.905 56.100 0.077 0.000 0.973 225 R CB -0.262 30.073 30.300 0.059 0.000 0.869 225 R HN 0.537 nan 8.270 nan 0.000 0.440 226 N N 0.035 118.711 118.700 -0.039 0.000 2.216 226 N HA -0.175 4.564 4.740 -0.002 0.000 0.183 226 N C 1.178 176.570 175.510 -0.196 0.000 1.017 226 N CA 1.119 54.061 53.050 -0.180 0.000 0.861 226 N CB -0.564 37.744 38.487 -0.299 0.000 0.986 226 N HN 0.320 nan 8.380 nan 0.000 0.428 227 W N 2.165 123.291 121.300 -0.290 0.000 2.335 227 W HA -0.174 4.484 4.660 -0.003 0.000 0.311 227 W C 2.500 178.951 176.519 -0.115 0.000 1.213 227 W CA 1.599 58.822 57.345 -0.203 0.000 1.274 227 W CB -0.255 29.155 29.460 -0.082 0.000 1.148 227 W HN 0.148 nan 8.180 nan 0.000 0.498 228 Q N -0.271 119.723 119.800 0.323 0.000 2.124 228 Q HA -0.254 4.085 4.340 -0.002 0.000 0.202 228 Q C 2.160 178.174 176.000 0.023 0.000 0.977 228 Q CA 1.809 57.759 55.803 0.245 0.000 0.850 228 Q CB -0.415 28.467 28.738 0.240 0.000 0.901 228 Q HN 0.361 nan 8.270 nan 0.000 0.429 229 L N -0.568 120.638 121.223 -0.028 0.000 2.072 229 L HA -0.102 4.236 4.340 -0.002 0.000 0.205 229 L C 2.136 178.898 176.870 -0.181 0.000 1.079 229 L CA 1.143 55.963 54.840 -0.034 0.000 0.752 229 L CB -0.443 41.636 42.059 0.033 0.000 0.906 229 L HN 0.053 nan 8.230 nan 0.000 0.436 230 V N -0.077 119.642 119.914 -0.325 0.000 2.343 230 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 230 V C 2.696 178.652 176.094 -0.230 0.000 1.051 230 V CA 1.588 63.706 62.300 -0.303 0.000 1.036 230 V CB -1.177 30.379 31.823 -0.445 0.000 0.654 230 V HN 0.562 nan 8.190 nan 0.000 0.451 231 A N -0.349 122.202 122.820 -0.448 0.000 2.131 231 A HA -0.028 4.291 4.320 -0.002 0.000 0.220 231 A C 2.160 179.634 177.584 -0.183 0.000 1.158 231 A CA 1.775 53.539 52.037 -0.456 0.000 0.665 231 A CB -0.458 18.073 19.000 -0.782 0.000 0.795 231 A HN 0.607 nan 8.150 nan 0.000 0.460 232 A N -0.805 121.931 122.820 -0.140 0.000 2.275 232 A HA 0.442 4.760 4.320 -0.002 0.000 0.212 232 A C 0.679 178.227 177.584 -0.059 0.000 1.201 232 A CA 0.034 52.048 52.037 -0.037 0.000 0.843 232 A CB -0.172 18.867 19.000 0.066 0.000 0.873 232 A HN 0.214 nan 8.150 nan 0.000 0.492 233 V N 1.556 121.320 119.914 -0.250 0.000 2.479 233 V HA 0.077 4.195 4.120 -0.002 0.000 0.281 233 V C -1.293 174.706 176.094 -0.159 0.000 1.031 233 V CA -0.837 61.242 62.300 -0.368 0.000 1.038 233 V CB 0.955 32.317 31.823 -0.768 0.000 0.981 233 V HN 0.253 nan 8.190 nan 0.000 0.478 234 P HA -0.207 nan 4.420 nan 0.000 0.216 234 P C 1.770 179.036 177.300 -0.057 0.000 1.157 234 P CA 1.059 64.143 63.100 -0.026 0.000 0.880 234 P CB 0.141 31.839 31.700 -0.004 0.000 0.791 235 L N -1.986 119.139 121.223 -0.164 0.000 2.265 235 L HA -0.026 4.313 4.340 -0.002 0.000 0.215 235 L C 1.717 178.665 176.870 0.130 0.000 1.117 235 L CA 1.560 56.334 54.840 -0.110 0.000 0.782 235 L CB -0.939 40.955 42.059 -0.275 0.000 0.914 235 L HN -0.061 nan 8.230 nan 0.000 0.441 236 F N -2.036 117.879 119.950 -0.058 0.000 2.664 236 F HA 0.074 4.600 4.527 -0.002 0.000 0.303 236 F C 1.861 177.623 175.800 -0.065 0.000 1.092 236 F CA -0.630 57.331 58.000 -0.064 0.000 1.305 236 F CB 0.196 39.120 39.000 -0.127 0.000 1.054 236 F HN 0.106 nan 8.300 nan 0.000 0.565 237 Q N 0.928 120.804 119.800 0.127 0.000 2.084 237 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 237 Q C 2.115 178.149 176.000 0.058 0.000 0.978 237 Q CA 1.405 57.246 55.803 0.065 0.000 0.844 237 Q CB -0.582 28.184 28.738 0.047 0.000 0.898 237 Q HN 0.441 nan 8.270 nan 0.000 0.426 238 K N 0.953 121.394 120.400 0.068 0.000 2.790 238 K HA 0.288 4.606 4.320 -0.002 0.000 0.229 238 K C 0.444 177.072 176.600 0.048 0.000 1.040 238 K CA 0.182 56.502 56.287 0.055 0.000 1.211 238 K CB -0.929 31.604 32.500 0.055 0.000 1.002 238 K HN 0.136 nan 8.250 nan 0.000 0.479 239 L N 0.437 121.682 121.223 0.036 0.000 2.322 239 L HA 0.552 4.890 4.340 -0.002 0.000 0.281 239 L C 0.984 177.863 176.870 0.015 0.000 1.014 239 L CA -1.470 53.373 54.840 0.006 0.000 0.815 239 L CB 2.156 44.182 42.059 -0.055 0.000 1.247 239 L HN 0.352 nan 8.230 nan 0.000 0.421 240 G N 2.075 110.896 108.800 0.035 0.000 2.606 240 G HA2 0.246 4.204 3.960 -0.002 0.000 0.252 240 G HA3 0.246 4.204 3.960 -0.002 0.000 0.252 240 G C -1.885 173.091 174.900 0.127 0.000 1.206 240 G CA -0.898 44.248 45.100 0.077 0.000 0.861 240 G HN 0.471 nan 8.290 nan 0.000 0.561 241 P HA -0.106 nan 4.420 nan 0.000 0.218 241 P C 1.931 179.440 177.300 0.349 0.000 1.148 241 P CA 1.877 65.234 63.100 0.428 0.000 0.822 241 P CB 0.217 32.103 31.700 0.309 0.000 0.784 242 A N -0.808 122.122 122.820 0.183 0.000 1.929 242 A HA -0.096 4.222 4.320 -0.002 0.000 0.216 242 A C 2.266 179.912 177.584 0.104 0.000 1.176 242 A CA 1.385 53.502 52.037 0.133 0.000 0.628 242 A CB -1.514 17.531 19.000 0.075 0.000 0.816 242 A HN 0.024 nan 8.150 nan 0.000 0.444 243 V N 0.336 120.285 119.914 0.059 0.000 2.307 243 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 243 V C 2.481 178.546 176.094 -0.048 0.000 1.045 243 V CA 1.879 64.174 62.300 -0.008 0.000 1.024 243 V CB -0.876 30.920 31.823 -0.045 0.000 0.651 243 V HN 0.572 nan 8.190 nan 0.000 0.449 244 L N -0.369 120.814 121.223 -0.066 0.000 2.261 244 L HA -0.144 4.195 4.340 -0.002 0.000 0.216 244 L C 2.387 179.235 176.870 -0.036 0.000 1.114 244 L CA 0.755 55.467 54.840 -0.214 0.000 0.777 244 L CB -0.689 41.059 42.059 -0.518 0.000 0.910 244 L HN 0.200 nan 8.230 nan 0.000 0.440 245 V N 0.231 120.261 119.914 0.193 0.000 2.358 245 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 245 V C 3.038 179.245 176.094 0.188 0.000 1.047 245 V CA 2.184 64.673 62.300 0.315 0.000 1.035 245 V CB -0.703 31.316 31.823 0.326 0.000 0.658 245 V HN 0.622 nan 8.190 nan 0.000 0.452 246 E N -0.025 120.227 120.200 0.087 0.000 2.077 246 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 246 E C 1.938 178.547 176.600 0.015 0.000 0.989 246 E CA 1.765 58.194 56.400 0.049 0.000 0.800 246 E CB -0.592 29.116 29.700 0.014 0.000 0.746 246 E HN 0.670 nan 8.360 nan 0.000 0.452 247 I N 0.353 120.895 120.570 -0.047 0.000 2.226 247 I HA -0.209 3.959 4.170 -0.002 0.000 0.245 247 I C 2.583 178.633 176.117 -0.112 0.000 1.100 247 I CA 1.051 62.304 61.300 -0.078 0.000 1.374 247 I CB -0.109 37.758 38.000 -0.222 0.000 1.057 247 I HN 0.202 nan 8.210 nan 0.000 0.413 248 V N 1.075 120.886 119.914 -0.172 0.000 2.427 248 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 248 V C 3.138 179.133 176.094 -0.165 0.000 1.051 248 V CA 2.389 64.510 62.300 -0.298 0.000 1.048 248 V CB -1.193 30.291 31.823 -0.565 0.000 0.666 248 V HN 0.524 nan 8.190 nan 0.000 0.456 249 R N 0.127 120.640 120.500 0.022 0.000 2.152 249 R HA 0.045 4.384 4.340 -0.002 0.000 0.232 249 R C 2.166 178.503 176.300 0.062 0.000 1.117 249 R CA 1.759 57.933 56.100 0.122 0.000 0.981 249 R CB -1.326 29.076 30.300 0.169 0.000 0.870 249 R HN 0.635 nan 8.270 nan 0.000 0.451 250 A N 0.326 123.168 122.820 0.036 0.000 2.119 250 A HA 0.347 4.666 4.320 -0.002 0.000 0.216 250 A C 1.126 178.745 177.584 0.059 0.000 1.152 250 A CA -0.097 51.972 52.037 0.053 0.000 0.708 250 A CB -0.100 18.944 19.000 0.074 0.000 0.805 250 A HN 0.473 nan 8.150 nan 0.000 0.460 251 L N 0.652 121.883 121.223 0.013 0.000 2.485 251 L HA 0.114 4.452 4.340 -0.002 0.000 0.275 251 L C 0.409 177.314 176.870 0.058 0.000 1.207 251 L CA 0.211 55.060 54.840 0.016 0.000 0.855 251 L CB 0.275 42.281 42.059 -0.088 0.000 1.114 251 L HN 0.308 nan 8.230 nan 0.000 0.485 252 R N 2.249 122.811 120.500 0.103 0.000 2.437 252 R HA 0.653 4.992 4.340 -0.002 0.000 0.310 252 R C -0.697 175.669 176.300 0.111 0.000 0.955 252 R CA -0.640 55.531 56.100 0.118 0.000 0.851 252 R CB 1.836 32.245 30.300 0.182 0.000 1.161 252 R HN 0.705 nan 8.270 nan 0.000 0.446 253 A N 1.891 124.764 122.820 0.088 0.000 2.306 253 A HA 0.860 5.179 4.320 -0.002 0.000 0.314 253 A C -0.197 177.438 177.584 0.086 0.000 1.164 253 A CA -0.449 51.636 52.037 0.081 0.000 0.822 253 A CB 1.015 20.051 19.000 0.061 0.000 1.130 253 A HN 0.848 nan 8.150 nan 0.000 0.496 254 R N 0.705 121.257 120.500 0.086 0.000 2.604 254 R HA 0.702 5.041 4.340 -0.002 0.000 0.270 254 R C -0.724 175.613 176.300 0.062 0.000 1.052 254 R CA -0.251 55.895 56.100 0.076 0.000 0.902 254 R CB 0.622 30.977 30.300 0.091 0.000 1.233 254 R HN 0.903 nan 8.270 nan 0.000 0.455 255 T N 1.671 116.254 114.554 0.048 0.000 2.767 255 T HA 0.581 4.929 4.350 -0.002 0.000 0.284 255 T C -0.582 174.134 174.700 0.028 0.000 0.973 255 T CA -0.501 61.621 62.100 0.037 0.000 0.996 255 T CB 1.274 70.161 68.868 0.032 0.000 0.927 255 T HN 0.486 nan 8.240 nan 0.000 0.456 256 V N 7.008 126.934 119.914 0.019 0.000 2.540 256 V HA 0.453 4.572 4.120 -0.002 0.000 0.302 256 V C -2.046 174.047 176.094 -0.002 0.000 1.035 256 V CA -2.108 60.196 62.300 0.006 0.000 0.873 256 V CB 2.046 33.864 31.823 -0.008 0.000 0.992 256 V HN 0.716 nan 8.190 nan 0.000 0.428 257 P HA 0.271 nan 4.420 nan 0.000 0.274 257 P C -0.565 176.725 177.300 -0.016 0.000 1.237 257 P CA -0.306 62.790 63.100 -0.007 0.000 0.793 257 P CB 0.916 32.613 31.700 -0.004 0.000 0.977 258 A N 0.991 123.802 122.820 -0.016 0.000 2.524 258 A HA 0.436 4.754 4.320 -0.002 0.000 0.250 258 A C 1.409 178.977 177.584 -0.028 0.000 1.078 258 A CA 0.863 52.886 52.037 -0.023 0.000 0.761 258 A CB -1.510 17.479 19.000 -0.019 0.000 1.012 258 A HN 0.878 nan 8.150 nan 0.000 0.500 259 G N 0.978 109.755 108.800 -0.038 0.000 2.238 259 G HA2 0.183 4.142 3.960 -0.002 0.000 0.217 259 G HA3 0.183 4.142 3.960 -0.002 0.000 0.217 259 G C 0.598 175.470 174.900 -0.046 0.000 0.996 259 G CA 0.206 45.282 45.100 -0.040 0.000 0.632 259 G HN 2.130 nan 8.290 nan 0.000 0.503 260 A N 0.445 123.237 122.820 -0.046 0.000 2.407 260 A HA 0.660 4.979 4.320 -0.002 0.000 0.248 260 A C 0.627 178.164 177.584 -0.078 0.000 1.082 260 A CA 0.303 52.310 52.037 -0.050 0.000 0.785 260 A CB 0.937 19.914 19.000 -0.038 0.000 1.020 260 A HN 1.120 nan 8.150 nan 0.000 0.489 261 V N 4.543 124.409 119.914 -0.080 0.000 2.455 261 V HA 0.023 4.141 4.120 -0.002 0.000 0.273 261 V C 1.154 177.154 176.094 -0.157 0.000 1.045 261 V CA -0.203 62.027 62.300 -0.116 0.000 0.976 261 V CB 0.575 32.346 31.823 -0.086 0.000 0.993 261 V HN 0.780 nan 8.190 nan 0.000 0.475 262 I N 3.990 124.409 120.570 -0.251 0.000 2.277 262 I HA 0.022 4.190 4.170 -0.002 0.000 0.243 262 I C 0.982 176.798 176.117 -0.502 0.000 1.094 262 I CA 1.196 62.247 61.300 -0.416 0.000 1.393 262 I CB -0.459 37.217 38.000 -0.541 0.000 1.078 262 I HN 0.774 nan 8.210 nan 0.000 0.417 263 C N 0.503 119.506 119.300 -0.495 0.000 2.782 263 C HA 0.721 5.180 4.460 -0.002 0.000 0.328 263 C C -0.081 174.700 174.990 -0.349 0.000 1.145 263 C CA -1.073 57.621 59.018 -0.540 0.000 1.358 263 C CB 2.260 29.218 27.740 -1.302 0.000 1.841 263 C HN 0.414 nan 8.230 nan 0.000 0.477 264 R N 2.866 123.301 120.500 -0.108 0.000 2.460 264 R HA 0.658 4.996 4.340 -0.002 0.000 0.303 264 R C -0.183 176.201 176.300 0.141 0.000 0.968 264 R CA -0.808 55.294 56.100 0.003 0.000 0.889 264 R CB 1.164 31.485 30.300 0.034 0.000 1.123 264 R HN 1.006 nan 8.270 nan 0.000 0.455 265 I N 4.498 125.128 120.570 0.101 0.000 2.906 265 I HA -0.071 4.097 4.170 -0.002 0.000 0.302 265 I C 0.984 177.190 176.117 0.149 0.000 1.220 265 I CA 2.289 63.678 61.300 0.148 0.000 1.441 265 I CB 0.373 38.416 38.000 0.072 0.000 1.336 265 I HN 1.073 nan 8.210 nan 0.000 0.565 266 G N 4.931 113.830 108.800 0.164 0.000 2.225 266 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.254 266 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.254 266 G C 0.165 175.133 174.900 0.113 0.000 0.988 266 G CA -0.068 45.095 45.100 0.104 0.000 0.625 266 G HN 0.622 nan 8.290 nan 0.000 0.527 267 E N 1.821 122.146 120.200 0.207 0.000 2.343 267 E HA 0.391 4.740 4.350 -0.002 0.000 0.269 267 E C -2.156 174.519 176.600 0.124 0.000 1.047 267 E CA -1.799 54.733 56.400 0.220 0.000 0.874 267 E CB 1.011 30.905 29.700 0.323 0.000 1.033 267 E HN 0.272 nan 8.360 nan 0.000 0.409 268 P HA 0.086 nan 4.420 nan 0.000 0.276 268 P C -0.088 177.059 177.300 -0.255 0.000 1.230 268 P CA -0.334 62.702 63.100 -0.106 0.000 0.776 268 P CB 0.527 32.211 31.700 -0.027 0.000 0.888 269 G N 2.486 110.931 108.800 -0.591 0.000 2.530 269 G HA2 0.240 4.199 3.960 -0.002 0.000 0.313 269 G HA3 0.240 4.199 3.960 -0.002 0.000 0.313 269 G C 0.268 174.950 174.900 -0.365 0.000 0.971 269 G CA -0.407 44.149 45.100 -0.906 0.000 1.237 269 G HN 0.524 nan 8.290 nan 0.000 0.446 270 D N 1.114 121.441 120.400 -0.121 0.000 2.479 270 D HA 0.077 4.716 4.640 -0.002 0.000 0.218 270 D C 0.734 177.002 176.300 -0.054 0.000 1.177 270 D CA -0.434 53.544 54.000 -0.036 0.000 0.830 270 D CB 0.306 41.136 40.800 0.051 0.000 1.014 270 D HN 0.613 nan 8.370 nan 0.000 0.503 271 R N -1.409 119.008 120.500 -0.138 0.000 2.664 271 R HA 0.483 4.821 4.340 -0.002 0.000 0.266 271 R C -1.582 174.433 176.300 -0.475 0.000 1.046 271 R CA -0.940 54.939 56.100 -0.369 0.000 0.885 271 R CB 0.971 30.846 30.300 -0.707 0.000 1.254 271 R HN 0.022 nan 8.270 nan 0.000 0.465 272 M N 2.475 121.753 119.600 -0.536 0.000 2.404 272 M HA 0.505 4.984 4.480 -0.002 0.000 0.338 272 M C -1.672 174.155 176.300 -0.788 0.000 1.150 272 M CA -0.715 54.258 55.300 -0.545 0.000 1.016 272 M CB 1.347 33.727 32.600 -0.367 0.000 1.672 272 M HN 0.655 nan 8.290 nan 0.000 0.448 273 F N 3.160 122.723 119.950 -0.644 0.000 2.480 273 F HA 0.572 5.098 4.527 -0.001 0.000 0.329 273 F C -1.067 174.245 175.800 -0.813 0.000 1.091 273 F CA -0.472 57.102 58.000 -0.709 0.000 0.972 273 F CB 1.496 39.813 39.000 -1.137 0.000 1.150 273 F HN 0.380 nan 8.300 nan 0.000 0.467 274 F N 1.697 121.638 119.950 -0.016 0.000 2.518 274 F HA 0.512 5.037 4.527 -0.003 0.000 0.323 274 F C -0.612 175.228 175.800 0.066 0.000 1.129 274 F CA -1.132 56.892 58.000 0.041 0.000 0.920 274 F CB 1.833 40.837 39.000 0.006 0.000 1.160 274 F HN -0.016 nan 8.300 nan 0.000 0.440 275 V N 5.013 125.078 119.914 0.253 0.000 2.270 275 V HA 0.110 4.229 4.120 -0.002 0.000 0.263 275 V C 0.601 176.796 176.094 0.168 0.000 1.066 275 V CA -0.188 62.221 62.300 0.182 0.000 0.857 275 V CB 0.629 32.551 31.823 0.165 0.000 1.099 275 V HN 0.834 nan 8.190 nan 0.000 0.476 276 V N 2.554 122.553 119.914 0.141 0.000 2.323 276 V HA 0.055 4.174 4.120 -0.002 0.000 0.244 276 V C 1.072 177.215 176.094 0.082 0.000 1.041 276 V CA 1.591 63.956 62.300 0.108 0.000 1.025 276 V CB 0.147 32.018 31.823 0.081 0.000 0.656 276 V HN 0.767 nan 8.190 nan 0.000 0.451 277 E N -1.214 119.028 120.200 0.070 0.000 2.266 277 E HA 0.553 4.901 4.350 -0.002 0.000 0.268 277 E C -0.028 176.599 176.600 0.045 0.000 0.879 277 E CA 0.577 57.008 56.400 0.053 0.000 0.762 277 E CB 1.840 31.566 29.700 0.043 0.000 1.199 277 E HN 0.405 nan 8.360 nan 0.000 0.422 278 G N 1.447 110.269 108.800 0.035 0.000 2.712 278 G HA2 -0.123 3.835 3.960 -0.002 0.000 0.683 278 G HA3 -0.123 3.835 3.960 -0.002 0.000 0.683 278 G C -0.561 174.352 174.900 0.021 0.000 1.320 278 G CA -0.298 44.815 45.100 0.023 0.000 0.847 278 G HN 0.722 nan 8.290 nan 0.000 0.553 279 S N -1.464 114.238 115.700 0.004 0.000 2.568 279 S HA 0.900 5.368 4.470 -0.002 0.000 0.302 279 S C 0.104 174.688 174.600 -0.027 0.000 1.082 279 S CA 0.033 58.228 58.200 -0.008 0.000 1.009 279 S CB 2.018 65.207 63.200 -0.018 0.000 1.069 279 S HN 2.268 nan 8.310 nan 0.000 0.500 280 V N -1.022 118.864 119.914 -0.048 0.000 2.919 280 V HA 0.905 5.024 4.120 -0.002 0.000 0.316 280 V C -0.121 175.893 176.094 -0.133 0.000 1.077 280 V CA -0.710 61.534 62.300 -0.094 0.000 0.977 280 V CB 1.487 33.243 31.823 -0.111 0.000 1.039 280 V HN 0.966 nan 8.190 nan 0.000 0.441 281 S N 1.633 117.239 115.700 -0.156 0.000 2.473 281 S HA 0.732 5.201 4.470 -0.002 0.000 0.307 281 S C -0.753 173.725 174.600 -0.204 0.000 1.094 281 S CA -0.497 57.611 58.200 -0.153 0.000 1.070 281 S CB 1.346 64.477 63.200 -0.114 0.000 1.019 281 S HN 0.901 nan 8.310 nan 0.000 0.480 282 V N 4.616 124.409 119.914 -0.202 0.000 2.407 282 V HA 0.510 4.629 4.120 -0.002 0.000 0.278 282 V C 1.000 177.003 176.094 -0.151 0.000 1.037 282 V CA -0.528 61.641 62.300 -0.219 0.000 0.900 282 V CB 1.111 32.793 31.823 -0.235 0.000 0.983 282 V HN 1.046 nan 8.190 nan 0.000 0.459 283 A N 3.523 126.259 122.820 -0.140 0.000 2.324 283 A HA 0.221 4.540 4.320 -0.002 0.000 0.240 283 A C 0.985 178.522 177.584 -0.079 0.000 1.347 283 A CA -0.118 51.859 52.037 -0.099 0.000 1.036 283 A CB -0.997 17.950 19.000 -0.089 0.000 0.917 283 A HN 0.794 nan 8.150 nan 0.000 0.519 284 T N 0.086 114.590 114.554 -0.084 0.000 2.898 284 T HA 0.379 4.728 4.350 -0.002 0.000 0.301 284 T C -0.058 174.609 174.700 -0.055 0.000 1.049 284 T CA 0.126 62.187 62.100 -0.066 0.000 1.095 284 T CB 0.942 69.768 68.868 -0.070 0.000 0.976 284 T HN 0.259 nan 8.240 nan 0.000 0.539 285 P HA -0.126 nan 4.420 nan 0.000 0.218 285 P C 0.470 177.746 177.300 -0.039 0.000 1.150 285 P CA 1.241 64.319 63.100 -0.037 0.000 0.841 285 P CB -0.188 31.494 31.700 -0.031 0.000 0.784 286 N N -1.417 117.256 118.700 -0.044 0.000 2.457 286 N HA 0.420 5.159 4.740 -0.002 0.000 0.250 286 N C -2.275 173.201 175.510 -0.056 0.000 0.982 286 N CA -1.240 51.783 53.050 -0.046 0.000 0.941 286 N CB 0.783 39.243 38.487 -0.044 0.000 1.120 286 N HN 0.170 nan 8.380 nan 0.000 0.505 287 P HA 0.231 nan 4.420 nan 0.000 0.268 287 P C -0.241 177.020 177.300 -0.065 0.000 1.485 287 P CA 0.026 63.089 63.100 -0.062 0.000 1.102 287 P CB -0.178 31.491 31.700 -0.052 0.000 1.501 288 V N 1.385 121.252 119.914 -0.079 0.000 2.472 288 V HA 0.733 4.852 4.120 -0.002 0.000 0.290 288 V C 0.622 176.663 176.094 -0.089 0.000 1.037 288 V CA -0.576 61.676 62.300 -0.080 0.000 0.908 288 V CB 1.544 33.314 31.823 -0.088 0.000 0.985 288 V HN 0.627 nan 8.190 nan 0.000 0.454 289 E N 4.660 124.815 120.200 -0.074 0.000 2.129 289 E HA 0.736 5.084 4.350 -0.002 0.000 0.268 289 E C -1.071 175.490 176.600 -0.066 0.000 0.900 289 E CA -0.561 55.796 56.400 -0.071 0.000 0.755 289 E CB 1.529 31.197 29.700 -0.053 0.000 1.117 289 E HN 0.738 nan 8.360 nan 0.000 0.410 290 L N 3.056 124.235 121.223 -0.074 0.000 2.319 290 L HA 0.640 4.979 4.340 -0.002 0.000 0.281 290 L C 1.172 178.021 176.870 -0.034 0.000 1.005 290 L CA -1.063 53.739 54.840 -0.062 0.000 0.828 290 L CB 2.050 44.054 42.059 -0.091 0.000 1.227 290 L HN 0.805 nan 8.230 nan 0.000 0.415 291 G N 3.420 112.210 108.800 -0.016 0.000 2.583 291 G HA2 0.266 4.225 3.960 -0.002 0.000 0.275 291 G HA3 0.266 4.225 3.960 -0.002 0.000 0.275 291 G C -2.409 172.507 174.900 0.027 0.000 1.342 291 G CA -0.772 44.330 45.100 0.004 0.000 1.030 291 G HN 0.356 nan 8.290 nan 0.000 0.520 292 P HA 0.154 nan 4.420 nan 0.000 0.268 292 P C 0.616 177.966 177.300 0.085 0.000 1.208 292 P CA 1.341 64.480 63.100 0.065 0.000 0.777 292 P CB 0.591 32.325 31.700 0.057 0.000 0.875 293 G N -0.178 108.697 108.800 0.125 0.000 2.149 293 G HA2 -0.007 3.951 3.960 -0.002 0.000 0.235 293 G HA3 -0.007 3.951 3.960 -0.002 0.000 0.235 293 G C 0.195 175.219 174.900 0.207 0.000 1.018 293 G CA -0.015 45.187 45.100 0.171 0.000 0.728 293 G HN 0.857 nan 8.290 nan 0.000 0.508 294 A N -0.284 122.649 122.820 0.187 0.000 2.312 294 A HA 1.019 5.338 4.320 -0.002 0.000 0.326 294 A C -0.273 177.461 177.584 0.251 0.000 1.172 294 A CA -0.158 51.961 52.037 0.137 0.000 0.821 294 A CB 0.887 19.943 19.000 0.093 0.000 1.166 294 A HN 1.707 nan 8.150 nan 0.000 0.493 295 F N -0.275 119.713 119.950 0.062 0.000 2.631 295 F HA 0.870 5.396 4.527 -0.002 0.000 0.308 295 F C -1.040 174.764 175.800 0.008 0.000 1.097 295 F CA -1.674 56.223 58.000 -0.171 0.000 0.952 295 F CB 1.180 39.882 39.000 -0.496 0.000 1.307 295 F HN 0.707 nan 8.300 nan 0.000 0.450 296 F N -1.340 118.570 119.950 -0.067 0.000 2.773 296 F HA 0.761 5.287 4.527 -0.002 0.000 0.314 296 F C 0.307 176.149 175.800 0.071 0.000 1.160 296 F CA -1.203 56.776 58.000 -0.035 0.000 0.920 296 F CB 1.524 40.483 39.000 -0.068 0.000 1.323 296 F HN 1.264 nan 8.300 nan 0.000 0.457 297 G N 0.239 109.245 108.800 0.344 0.000 2.132 297 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.234 297 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.234 297 G C 0.639 175.556 174.900 0.029 0.000 0.989 297 G CA 0.450 45.797 45.100 0.412 0.000 0.676 297 G HN 1.159 nan 8.290 nan 0.000 0.522 298 E N -0.573 119.596 120.200 -0.051 0.000 2.130 298 E HA -0.197 4.151 4.350 -0.002 0.000 0.196 298 E C 2.447 178.938 176.600 -0.182 0.000 0.998 298 E CA 1.881 58.165 56.400 -0.194 0.000 0.806 298 E CB -0.134 29.471 29.700 -0.159 0.000 0.738 298 E HN 0.631 nan 8.360 nan 0.000 0.459 299 M N 0.143 119.682 119.600 -0.103 0.000 2.296 299 M HA -0.006 4.473 4.480 -0.002 0.000 0.265 299 M C 2.082 178.282 176.300 -0.166 0.000 1.064 299 M CA 1.362 56.591 55.300 -0.118 0.000 1.109 299 M CB -0.199 32.355 32.600 -0.077 0.000 1.396 299 M HN 0.147 nan 8.290 nan 0.000 0.430 300 A N -0.191 122.507 122.820 -0.202 0.000 2.168 300 A HA 0.074 4.392 4.320 -0.002 0.000 0.215 300 A C 2.124 179.607 177.584 -0.169 0.000 1.152 300 A CA 0.874 52.747 52.037 -0.273 0.000 0.716 300 A CB -0.854 17.913 19.000 -0.390 0.000 0.794 300 A HN 0.502 nan 8.150 nan 0.000 0.465 301 L N -1.329 119.797 121.223 -0.161 0.000 2.162 301 L HA -0.042 4.297 4.340 -0.002 0.000 0.205 301 L C 2.221 179.084 176.870 -0.012 0.000 1.086 301 L CA 0.581 55.367 54.840 -0.091 0.000 0.778 301 L CB -0.443 41.423 42.059 -0.322 0.000 0.928 301 L HN 0.281 nan 8.230 nan 0.000 0.446 302 I N -0.535 119.969 120.570 -0.110 0.000 2.110 302 I HA -0.156 4.012 4.170 -0.002 0.000 0.236 302 I C 1.463 177.559 176.117 -0.035 0.000 1.068 302 I CA 1.101 62.327 61.300 -0.123 0.000 1.333 302 I CB -0.111 37.804 38.000 -0.142 0.000 1.054 302 I HN 0.274 nan 8.210 nan 0.000 0.402 303 S N -0.872 114.790 115.700 -0.062 0.000 2.715 303 S HA 0.592 5.061 4.470 -0.002 0.000 0.307 303 S C 0.685 175.235 174.600 -0.084 0.000 1.119 303 S CA -0.261 57.909 58.200 -0.050 0.000 0.937 303 S CB 1.234 64.398 63.200 -0.060 0.000 1.150 303 S HN 0.243 nan 8.310 nan 0.000 0.521 304 G N -0.935 107.821 108.800 -0.072 0.000 2.985 304 G HA2 0.383 4.341 3.960 -0.002 0.000 0.209 304 G HA3 0.383 4.341 3.960 -0.002 0.000 0.209 304 G C 0.536 175.344 174.900 -0.154 0.000 1.165 304 G CA 0.266 45.306 45.100 -0.099 0.000 0.776 304 G HN 1.210 nan 8.290 nan 0.000 0.541 305 E N 1.536 121.642 120.200 -0.158 0.000 2.652 305 E HA 0.267 4.616 4.350 -0.002 0.000 0.255 305 E C -2.215 174.225 176.600 -0.268 0.000 0.952 305 E CA -0.930 55.370 56.400 -0.166 0.000 0.947 305 E CB -0.703 28.915 29.700 -0.136 0.000 0.912 305 E HN 0.276 nan 8.360 nan 0.000 0.489 306 P HA 0.062 nan 4.420 nan 0.000 0.270 306 P C -0.594 176.595 177.300 -0.186 0.000 1.223 306 P CA -0.369 62.607 63.100 -0.207 0.000 0.785 306 P CB 0.314 31.981 31.700 -0.055 0.000 0.923 307 W N 0.865 122.190 121.300 0.041 0.000 2.264 307 W HA 0.055 4.715 4.660 -0.001 0.000 0.331 307 W C 1.430 177.959 176.519 0.017 0.000 1.364 307 W CA 0.274 57.645 57.345 0.044 0.000 1.253 307 W CB -0.489 29.010 29.460 0.065 0.000 1.215 307 W HN 0.327 nan 8.180 nan 0.000 0.561 308 S N 1.937 117.795 115.700 0.263 0.000 2.461 308 S HA 0.233 4.701 4.470 -0.002 0.000 0.228 308 S C 0.557 175.216 174.600 0.098 0.000 1.005 308 S CA 0.625 58.903 58.200 0.131 0.000 0.942 308 S CB 0.010 63.263 63.200 0.088 0.000 0.776 308 S HN 0.532 nan 8.310 nan 0.000 0.514 309 A N 0.311 123.198 122.820 0.113 0.000 2.602 309 A HA 0.664 4.983 4.320 -0.002 0.000 0.290 309 A C -0.869 176.694 177.584 -0.033 0.000 1.114 309 A CA -0.681 51.364 52.037 0.014 0.000 0.683 309 A CB 0.824 19.796 19.000 -0.047 0.000 1.281 309 A HN 0.038 nan 8.150 nan 0.000 0.416 310 T N 1.248 115.747 114.554 -0.091 0.000 2.749 310 T HA 0.533 4.881 4.350 -0.002 0.000 0.287 310 T C -0.513 174.046 174.700 -0.235 0.000 0.970 310 T CA -0.171 61.840 62.100 -0.149 0.000 0.980 310 T CB 0.728 69.537 68.868 -0.100 0.000 0.924 310 T HN 0.560 nan 8.240 nan 0.000 0.456 311 V N 4.113 123.820 119.914 -0.344 0.000 2.435 311 V HA 0.688 4.807 4.120 -0.002 0.000 0.290 311 V C 0.160 176.065 176.094 -0.314 0.000 1.030 311 V CA -0.727 61.324 62.300 -0.415 0.000 0.881 311 V CB 1.568 32.940 31.823 -0.753 0.000 0.983 311 V HN 1.068 nan 8.190 nan 0.000 0.445 312 S N 2.862 118.417 115.700 -0.241 0.000 2.632 312 S HA 0.879 5.347 4.470 -0.002 0.000 0.289 312 S C -0.266 174.249 174.600 -0.141 0.000 1.115 312 S CA -0.624 57.471 58.200 -0.176 0.000 0.889 312 S CB 1.921 65.041 63.200 -0.133 0.000 1.116 312 S HN 1.205 nan 8.310 nan 0.000 0.486 313 A N 0.367 123.124 122.820 -0.105 0.000 2.451 313 A HA 0.642 4.961 4.320 -0.002 0.000 0.266 313 A C 1.138 178.684 177.584 -0.064 0.000 1.119 313 A CA -0.127 51.866 52.037 -0.073 0.000 0.786 313 A CB -0.382 18.586 19.000 -0.053 0.000 1.061 313 A HN 1.405 nan 8.150 nan 0.000 0.503 314 A N 2.590 125.374 122.820 -0.058 0.000 2.030 314 A HA 0.362 4.680 4.320 -0.002 0.000 0.215 314 A C 1.371 178.934 177.584 -0.034 0.000 1.164 314 A CA 1.645 53.652 52.037 -0.051 0.000 0.697 314 A CB -0.252 18.715 19.000 -0.055 0.000 0.827 314 A HN 1.217 nan 8.150 nan 0.000 0.457 315 T N -4.536 110.002 114.554 -0.027 0.000 2.693 315 T HA 0.469 4.818 4.350 -0.002 0.000 0.278 315 T C -0.196 174.497 174.700 -0.012 0.000 0.994 315 T CA -0.273 61.818 62.100 -0.016 0.000 1.033 315 T CB 0.551 69.413 68.868 -0.010 0.000 1.342 315 T HN -0.068 nan 8.240 nan 0.000 0.538 316 T N 1.431 115.983 114.554 -0.004 0.000 2.871 316 T HA 0.428 4.777 4.350 -0.002 0.000 0.296 316 T C -0.252 174.452 174.700 0.007 0.000 0.998 316 T CA -0.185 61.916 62.100 0.001 0.000 1.162 316 T CB -0.026 68.845 68.868 0.006 0.000 0.947 316 T HN 0.541 nan 8.240 nan 0.000 0.536 317 V N 3.373 123.292 119.914 0.009 0.000 2.540 317 V HA 0.438 4.557 4.120 -0.002 0.000 0.302 317 V C 0.190 176.302 176.094 0.030 0.000 1.035 317 V CA -0.835 61.476 62.300 0.018 0.000 0.873 317 V CB 2.118 33.947 31.823 0.009 0.000 0.992 317 V HN 0.891 nan 8.190 nan 0.000 0.428 318 S N 5.976 121.702 115.700 0.043 0.000 2.411 318 S HA 0.583 5.052 4.470 -0.002 0.000 0.294 318 S C -0.612 174.033 174.600 0.074 0.000 1.115 318 S CA -0.411 57.821 58.200 0.054 0.000 1.071 318 S CB -0.041 63.190 63.200 0.052 0.000 0.967 318 S HN 0.585 nan 8.310 nan 0.000 0.488 319 L N 5.655 126.927 121.223 0.081 0.000 2.325 319 L HA 0.602 4.940 4.340 -0.002 0.000 0.279 319 L C -0.697 176.254 176.870 0.136 0.000 1.054 319 L CA -0.742 54.168 54.840 0.116 0.000 0.804 319 L CB 1.307 43.435 42.059 0.115 0.000 1.200 319 L HN 0.549 nan 8.230 nan 0.000 0.436 320 L N 2.496 123.830 121.223 0.186 0.000 2.365 320 L HA 0.487 4.826 4.340 -0.002 0.000 0.273 320 L C -0.514 176.501 176.870 0.241 0.000 1.000 320 L CA -0.297 54.646 54.840 0.173 0.000 0.819 320 L CB 2.048 44.169 42.059 0.103 0.000 1.284 320 L HN 0.478 nan 8.230 nan 0.000 0.418 321 S N 2.935 118.727 115.700 0.154 0.000 2.594 321 S HA 0.625 5.093 4.470 -0.002 0.000 0.296 321 S C -1.291 173.328 174.600 0.031 0.000 1.124 321 S CA -0.491 57.724 58.200 0.026 0.000 1.011 321 S CB 1.488 64.668 63.200 -0.034 0.000 1.016 321 S HN 0.440 nan 8.310 nan 0.000 0.485 322 L N 5.851 127.057 121.223 -0.030 0.000 2.295 322 L HA 0.577 4.915 4.340 -0.002 0.000 0.281 322 L C -0.897 175.942 176.870 -0.052 0.000 1.018 322 L CA -0.106 54.767 54.840 0.055 0.000 0.841 322 L CB 0.549 42.694 42.059 0.143 0.000 1.218 322 L HN 0.755 nan 8.230 nan 0.000 0.424 323 H N 2.101 121.182 119.070 0.019 0.000 2.683 323 H HA 0.147 4.702 4.556 -0.002 0.000 0.339 323 H C 1.337 176.717 175.328 0.087 0.000 1.081 323 H CA 0.914 56.975 56.048 0.020 0.000 1.432 323 H CB 1.423 31.207 29.762 0.037 0.000 1.462 323 H HN 0.754 nan 8.280 nan 0.000 0.557 324 S N 2.626 118.421 115.700 0.159 0.000 2.402 324 S HA -0.250 4.219 4.470 -0.002 0.000 0.233 324 S C 2.180 176.939 174.600 0.265 0.000 1.030 324 S CA 1.376 59.698 58.200 0.204 0.000 1.003 324 S CB -0.225 63.045 63.200 0.117 0.000 0.813 324 S HN 0.773 nan 8.310 nan 0.000 0.477 325 A N 1.048 123.991 122.820 0.205 0.000 1.898 325 A HA -0.018 4.300 4.320 -0.002 0.000 0.214 325 A C 1.944 179.603 177.584 0.126 0.000 1.183 325 A CA 1.381 53.502 52.037 0.139 0.000 0.622 325 A CB -0.576 18.479 19.000 0.091 0.000 0.824 325 A HN 0.575 nan 8.150 nan 0.000 0.444 326 D N -1.036 119.461 120.400 0.162 0.000 2.117 326 D HA -0.122 4.517 4.640 -0.002 0.000 0.198 326 D C 1.683 178.082 176.300 0.166 0.000 0.982 326 D CA 1.237 55.316 54.000 0.132 0.000 0.828 326 D CB -0.277 40.609 40.800 0.143 0.000 0.967 326 D HN 0.518 nan 8.370 nan 0.000 0.464 327 F N 1.701 121.710 119.950 0.097 0.000 2.134 327 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 327 F C 2.543 178.427 175.800 0.139 0.000 1.097 327 F CA 1.157 59.230 58.000 0.123 0.000 1.264 327 F CB 0.099 39.206 39.000 0.179 0.000 1.001 327 F HN -0.201 nan 8.300 nan 0.000 0.479 328 Q N 1.003 120.869 119.800 0.110 0.000 2.096 328 Q HA -0.234 4.105 4.340 -0.002 0.000 0.204 328 Q C 2.019 177.827 176.000 -0.321 0.000 0.982 328 Q CA 2.196 57.915 55.803 -0.141 0.000 0.850 328 Q CB -0.421 28.305 28.738 -0.020 0.000 0.901 328 Q HN 0.679 nan 8.270 nan 0.000 0.422 329 M N -1.416 118.082 119.600 -0.171 0.000 2.639 329 M HA 0.121 4.599 4.480 -0.002 0.000 0.220 329 M C 0.782 176.985 176.300 -0.160 0.000 1.155 329 M CA 0.470 55.672 55.300 -0.162 0.000 1.003 329 M CB -0.062 32.482 32.600 -0.092 0.000 1.725 329 M HN -0.036 nan 8.290 nan 0.000 0.489 330 L N -0.686 120.408 121.223 -0.215 0.000 2.592 330 L HA 0.074 4.413 4.340 -0.002 0.000 0.227 330 L C 1.914 178.659 176.870 -0.207 0.000 1.127 330 L CA -0.353 54.371 54.840 -0.194 0.000 0.884 330 L CB -0.247 41.683 42.059 -0.216 0.000 1.065 330 L HN 0.563 nan 8.230 nan 0.000 0.457 331 C N -0.282 118.863 119.300 -0.258 0.000 2.425 331 C HA -0.147 4.311 4.460 -0.002 0.000 0.277 331 C C 3.090 177.994 174.990 -0.144 0.000 1.280 331 C CA 1.392 60.276 59.018 -0.223 0.000 1.744 331 C CB -0.678 26.868 27.740 -0.323 0.000 1.989 331 C HN 0.709 nan 8.230 nan 0.000 0.491 332 S N 0.097 115.717 115.700 -0.133 0.000 2.461 332 S HA -0.065 4.403 4.470 -0.002 0.000 0.228 332 S C 1.650 176.207 174.600 -0.072 0.000 1.005 332 S CA 1.470 59.615 58.200 -0.092 0.000 0.942 332 S CB -0.342 62.808 63.200 -0.084 0.000 0.776 332 S HN 0.580 nan 8.310 nan 0.000 0.514 333 S N 1.706 117.359 115.700 -0.079 0.000 2.356 333 S HA 0.170 4.638 4.470 -0.002 0.000 0.219 333 S C 0.927 175.497 174.600 -0.051 0.000 1.036 333 S CA 0.629 58.794 58.200 -0.058 0.000 0.965 333 S CB -0.112 63.053 63.200 -0.058 0.000 0.864 333 S HN 0.793 nan 8.310 nan 0.000 0.471 334 S N 0.661 116.323 115.700 -0.063 0.000 2.614 334 S HA 0.432 4.900 4.470 -0.002 0.000 0.288 334 S C -2.521 172.054 174.600 -0.043 0.000 1.137 334 S CA -1.367 56.805 58.200 -0.046 0.000 0.992 334 S CB 2.077 65.249 63.200 -0.046 0.000 1.026 334 S HN -0.036 nan 8.310 nan 0.000 0.486 335 P HA -0.120 nan 4.420 nan 0.000 0.218 335 P C 0.768 178.070 177.300 0.003 0.000 1.148 335 P CA 1.307 64.399 63.100 -0.012 0.000 0.822 335 P CB 0.133 31.830 31.700 -0.004 0.000 0.784 336 E N -0.451 119.752 120.200 0.004 0.000 2.107 336 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 336 E C 2.160 178.784 176.600 0.041 0.000 0.982 336 E CA 0.745 57.158 56.400 0.023 0.000 0.809 336 E CB -0.574 29.138 29.700 0.020 0.000 0.756 336 E HN 0.174 nan 8.360 nan 0.000 0.459 337 I N 1.122 121.697 120.570 0.009 0.000 2.202 337 I HA -0.191 3.978 4.170 -0.002 0.000 0.242 337 I C 2.348 178.536 176.117 0.119 0.000 1.091 337 I CA 1.286 62.594 61.300 0.013 0.000 1.368 337 I CB -1.456 36.437 38.000 -0.179 0.000 1.058 337 I HN 0.068 nan 8.210 nan 0.000 0.410 338 A N 0.824 123.669 122.820 0.041 0.000 1.978 338 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 338 A C 2.432 180.084 177.584 0.113 0.000 1.170 338 A CA 2.278 54.348 52.037 0.054 0.000 0.636 338 A CB -0.984 18.004 19.000 -0.020 0.000 0.810 338 A HN 0.519 nan 8.150 nan 0.000 0.448 339 E N -0.100 120.151 120.200 0.086 0.000 2.152 339 E HA -0.056 4.292 4.350 -0.002 0.000 0.192 339 E C 1.733 178.393 176.600 0.100 0.000 0.983 339 E CA 1.269 57.717 56.400 0.080 0.000 0.818 339 E CB -0.583 29.150 29.700 0.054 0.000 0.758 339 E HN 0.535 nan 8.360 nan 0.000 0.467 340 I N -0.244 120.401 120.570 0.126 0.000 2.252 340 I HA -0.107 4.061 4.170 -0.002 0.000 0.245 340 I C 2.342 178.482 176.117 0.039 0.000 1.102 340 I CA 1.137 62.491 61.300 0.091 0.000 1.385 340 I CB -1.192 36.889 38.000 0.136 0.000 1.064 340 I HN 0.265 nan 8.210 nan 0.000 0.414 341 F N 1.196 121.175 119.950 0.048 0.000 2.234 341 F HA -0.188 4.337 4.527 -0.002 0.000 0.299 341 F C 2.908 178.723 175.800 0.024 0.000 1.087 341 F CA 1.818 59.841 58.000 0.038 0.000 1.340 341 F CB -0.814 38.189 39.000 0.004 0.000 1.031 341 F HN 0.047 nan 8.300 nan 0.000 0.500 342 R N 0.881 121.493 120.500 0.187 0.000 2.062 342 R HA -0.083 4.256 4.340 -0.002 0.000 0.231 342 R C 2.240 178.581 176.300 0.068 0.000 1.136 342 R CA 2.074 58.237 56.100 0.106 0.000 0.948 342 R CB -1.850 28.496 30.300 0.076 0.000 0.845 342 R HN 0.318 nan 8.270 nan 0.000 0.430 343 K N 0.372 120.805 120.400 0.055 0.000 2.211 343 K HA -0.103 4.216 4.320 -0.002 0.000 0.204 343 K C 2.443 179.053 176.600 0.018 0.000 1.047 343 K CA 2.086 58.392 56.287 0.032 0.000 0.935 343 K CB -1.323 31.194 32.500 0.029 0.000 0.728 343 K HN 0.617 nan 8.250 nan 0.000 0.452 344 T N 0.276 114.836 114.554 0.010 0.000 2.668 344 T HA 0.086 4.434 4.350 -0.002 0.000 0.258 344 T C 2.409 177.117 174.700 0.014 0.000 1.051 344 T CA 1.394 63.487 62.100 -0.012 0.000 1.155 344 T CB -0.500 68.329 68.868 -0.065 0.000 0.864 344 T HN 0.612 nan 8.240 nan 0.000 0.413 345 A N 1.220 124.067 122.820 0.044 0.000 2.121 345 A HA 0.408 4.726 4.320 -0.002 0.000 0.218 345 A C 1.418 179.023 177.584 0.034 0.000 1.154 345 A CA 1.019 53.086 52.037 0.049 0.000 0.679 345 A CB -1.289 17.758 19.000 0.078 0.000 0.795 345 A HN 0.530 nan 8.150 nan 0.000 0.458 346 L N 0.000 121.241 121.223 0.030 0.000 2.949 346 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 346 L CA 0.000 54.853 54.840 0.022 0.000 0.813 346 L CB 0.000 42.073 42.059 0.023 0.000 0.961 346 L HN 0.000 nan 8.230 nan 0.000 0.502