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 1rj8_1_B DATA FIRST_RESID 248 DATA SEQUENCE PAVVHLQGQG SAIQVKNDLS GGVLNDWSRI TMNPKVFKLH PRSGELEVLV DATA SEQUENCE DGTYFIYSQV XXYYINFTDF ASYEVVVDEK PFLQcTRSIE TGKTNYNTcY DATA SEQUENCE TAGVCLLKAR QKIAVKMVHA DISINMSKHT TFFGAIRLGE AP 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 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P C 0.000 177.339 177.300 0.066 0.000 1.155 248 P CA 0.000 63.116 63.100 0.027 0.000 0.800 248 P CB 0.000 31.720 31.700 0.033 0.000 0.726 249 A N 1.400 124.273 122.820 0.088 0.000 2.331 249 A HA 0.745 5.050 4.320 -0.024 0.000 0.283 249 A C 0.306 178.093 177.584 0.338 0.000 1.142 249 A CA -0.201 51.941 52.037 0.176 0.000 0.812 249 A CB 0.505 19.579 19.000 0.122 0.000 1.074 249 A HN 0.734 nan 8.150 nan 0.000 0.497 250 V N 0.163 120.262 119.914 0.308 0.000 3.141 250 V HA 0.927 5.033 4.120 -0.024 0.000 0.312 250 V C -0.571 175.538 176.094 0.025 0.000 1.157 250 V CA -0.767 61.665 62.300 0.221 0.000 1.041 250 V CB 1.328 33.234 31.823 0.139 0.000 1.071 250 V HN 1.482 nan 8.190 nan 0.000 0.441 251 V N 1.121 120.886 119.914 -0.249 0.000 2.817 251 V HA 0.681 4.786 4.120 -0.024 0.000 0.303 251 V C -1.820 174.116 176.094 -0.263 0.000 1.151 251 V CA -0.177 61.900 62.300 -0.372 0.000 0.929 251 V CB 2.037 33.353 31.823 -0.845 0.000 1.030 251 V HN 1.391 nan 8.190 nan 0.000 0.427 252 H N 6.095 125.024 119.070 -0.235 0.000 2.991 252 H HA 0.618 5.161 4.556 -0.023 0.000 0.304 252 H C -1.216 174.015 175.328 -0.161 0.000 1.040 252 H CA -0.378 55.567 56.048 -0.171 0.000 1.410 252 H CB 1.098 30.840 29.762 -0.034 0.000 1.529 252 H HN 0.682 nan 8.280 nan 0.000 0.509 253 L N 4.712 125.590 121.223 -0.574 0.000 2.292 253 L HA 0.376 4.701 4.340 -0.024 0.000 0.284 253 L C -0.010 176.692 176.870 -0.280 0.000 1.065 253 L CA -0.380 54.214 54.840 -0.410 0.000 0.806 253 L CB 1.299 42.967 42.059 -0.652 0.000 1.175 253 L HN 0.577 nan 8.230 nan 0.000 0.431 254 Q N 1.476 121.319 119.800 0.072 0.000 2.345 254 Q HA 0.480 4.805 4.340 -0.024 0.000 0.268 254 Q C 0.147 176.409 176.000 0.438 0.000 1.054 254 Q CA -0.771 55.179 55.803 0.245 0.000 0.835 254 Q CB 2.332 31.180 28.738 0.183 0.000 1.339 254 Q HN 0.767 nan 8.270 nan 0.000 0.447 255 G N 0.554 109.596 108.800 0.404 0.000 2.636 255 G HA2 -0.024 3.922 3.960 -0.024 0.000 0.246 255 G HA3 -0.024 3.922 3.960 -0.024 0.000 0.246 255 G C -0.080 174.879 174.900 0.098 0.000 1.216 255 G CA -0.168 45.037 45.100 0.175 0.000 0.854 255 G HN 0.620 nan 8.290 nan 0.000 0.572 256 Q N -0.012 119.795 119.800 0.012 0.000 2.242 256 Q HA 0.315 4.641 4.340 -0.024 0.000 0.246 256 Q C 1.065 177.074 176.000 0.016 0.000 0.883 256 Q CA 0.249 56.065 55.803 0.021 0.000 0.984 256 Q CB 0.394 29.129 28.738 -0.005 0.000 1.096 256 Q HN 1.019 nan 8.270 nan 0.000 0.452 257 G N 1.714 110.529 108.800 0.025 0.000 2.422 257 G HA2 -0.233 3.712 3.960 -0.024 0.000 0.290 257 G HA3 -0.233 3.712 3.960 -0.024 0.000 0.290 257 G C -0.341 174.569 174.900 0.016 0.000 1.059 257 G CA 0.456 45.575 45.100 0.031 0.000 1.242 257 G HN 0.423 nan 8.290 nan 0.000 0.520 258 S N -1.421 114.281 115.700 0.003 0.000 2.542 258 S HA 0.860 5.315 4.470 -0.024 0.000 0.276 258 S C -0.239 174.355 174.600 -0.011 0.000 1.148 258 S CA -0.028 58.169 58.200 -0.006 0.000 0.886 258 S CB 1.636 64.822 63.200 -0.024 0.000 1.109 258 S HN 2.058 nan 8.310 nan 0.000 0.458 259 A N 2.610 125.427 122.820 -0.005 0.000 2.328 259 A HA 0.748 5.053 4.320 -0.024 0.000 0.284 259 A C -0.279 177.289 177.584 -0.026 0.000 1.160 259 A CA -0.592 51.439 52.037 -0.011 0.000 0.818 259 A CB -0.096 18.904 19.000 -0.001 0.000 1.087 259 A HN 0.852 nan 8.150 nan 0.000 0.504 260 I N 2.244 122.792 120.570 -0.036 0.000 2.441 260 I HA 0.236 4.391 4.170 -0.024 0.000 0.295 260 I C -0.559 175.538 176.117 -0.033 0.000 0.994 260 I CA -0.689 60.584 61.300 -0.044 0.000 1.144 260 I CB 2.017 39.975 38.000 -0.070 0.000 1.314 260 I HN 0.600 nan 8.210 nan 0.000 0.445 261 Q N 6.303 126.086 119.800 -0.029 0.000 2.430 261 Q HA 0.201 4.526 4.340 -0.024 0.000 0.245 261 Q C 0.917 176.906 176.000 -0.018 0.000 1.021 261 Q CA -0.334 55.455 55.803 -0.022 0.000 0.867 261 Q CB 1.567 30.294 28.738 -0.019 0.000 1.210 261 Q HN 0.536 nan 8.270 nan 0.000 0.487 262 V N 2.838 122.743 119.914 -0.016 0.000 2.278 262 V HA -0.362 3.743 4.120 -0.024 0.000 0.251 262 V C 2.370 178.478 176.094 0.022 0.000 1.062 262 V CA 2.389 64.686 62.300 -0.006 0.000 1.038 262 V CB -0.399 31.422 31.823 -0.002 0.000 0.646 262 V HN 0.752 nan 8.190 nan 0.000 0.447 263 K N -0.148 120.271 120.400 0.031 0.000 2.034 263 K HA -0.232 4.074 4.320 -0.024 0.000 0.214 263 K C 1.774 178.414 176.600 0.067 0.000 1.051 263 K CA 2.148 58.487 56.287 0.087 0.000 0.931 263 K CB -0.143 32.378 32.500 0.035 0.000 0.715 263 K HN 0.468 nan 8.250 nan 0.000 0.446 264 N N -0.107 118.608 118.700 0.026 0.000 2.282 264 N HA -0.015 4.711 4.740 -0.024 0.000 0.185 264 N C 0.219 175.726 175.510 -0.006 0.000 1.099 264 N CA 0.545 53.602 53.050 0.011 0.000 0.878 264 N CB 0.638 39.129 38.487 0.006 0.000 0.993 264 N HN 0.184 nan 8.380 nan 0.000 0.481 265 D N 0.026 120.417 120.400 -0.014 0.000 2.392 265 D HA 0.211 4.837 4.640 -0.024 0.000 0.206 265 D C 0.474 176.748 176.300 -0.043 0.000 1.046 265 D CA 0.261 54.243 54.000 -0.031 0.000 0.865 265 D CB 1.163 41.941 40.800 -0.038 0.000 0.969 265 D HN 0.134 nan 8.370 nan 0.000 0.509 266 L N -0.031 121.170 121.223 -0.036 0.000 2.313 266 L HA 0.457 4.782 4.340 -0.024 0.000 0.268 266 L C -0.037 176.813 176.870 -0.033 0.000 1.010 266 L CA -0.692 54.120 54.840 -0.046 0.000 0.814 266 L CB 2.098 44.126 42.059 -0.052 0.000 1.304 266 L HN -0.362 nan 8.230 nan 0.000 0.441 267 S N 0.142 115.818 115.700 -0.039 0.000 2.433 267 S HA 0.459 4.915 4.470 -0.024 0.000 0.310 267 S C 0.655 175.231 174.600 -0.039 0.000 1.097 267 S CA -0.005 58.172 58.200 -0.037 0.000 1.103 267 S CB 1.362 64.543 63.200 -0.033 0.000 0.992 267 S HN 1.010 nan 8.310 nan 0.000 0.469 268 G N 2.126 110.895 108.800 -0.051 0.000 2.258 268 G HA2 -0.140 3.806 3.960 -0.024 0.000 0.274 268 G HA3 -0.140 3.806 3.960 -0.024 0.000 0.274 268 G C 1.083 175.965 174.900 -0.030 0.000 1.021 268 G CA 0.465 45.533 45.100 -0.053 0.000 0.798 268 G HN 1.892 nan 8.290 nan 0.000 0.507 269 G N -2.925 105.865 108.800 -0.016 0.000 2.189 269 G HA2 -0.108 3.837 3.960 -0.024 0.000 0.267 269 G HA3 -0.108 3.837 3.960 -0.024 0.000 0.267 269 G C 0.525 175.409 174.900 -0.026 0.000 0.975 269 G CA 0.677 45.776 45.100 -0.001 0.000 0.644 269 G HN 1.680 nan 8.290 nan 0.000 0.537 270 V N 2.158 122.050 119.914 -0.037 0.000 2.427 270 V HA 0.354 4.460 4.120 -0.024 0.000 0.268 270 V C 1.293 177.337 176.094 -0.083 0.000 1.046 270 V CA -0.352 61.922 62.300 -0.044 0.000 0.970 270 V CB 1.235 33.046 31.823 -0.021 0.000 1.001 270 V HN 0.340 nan 8.190 nan 0.000 0.476 271 L N 6.971 128.128 121.223 -0.110 0.000 2.455 271 L HA 0.264 4.590 4.340 -0.024 0.000 0.272 271 L C 0.530 177.186 176.870 -0.356 0.000 1.174 271 L CA 0.251 54.937 54.840 -0.256 0.000 0.869 271 L CB 0.214 42.124 42.059 -0.248 0.000 1.130 271 L HN 0.919 nan 8.230 nan 0.000 0.474 272 N N 0.904 119.263 118.700 -0.568 0.000 3.387 272 N HA 0.229 4.954 4.740 -0.024 0.000 0.322 272 N C -0.598 174.542 175.510 -0.617 0.000 1.588 272 N CA -0.731 52.017 53.050 -0.502 0.000 0.778 272 N CB 0.839 39.218 38.487 -0.180 0.000 1.883 272 N HN 0.426 nan 8.380 nan 0.000 0.628 273 D N -1.367 118.858 120.400 -0.291 0.000 2.837 273 D HA -0.161 4.464 4.640 -0.024 0.000 0.230 273 D C -1.058 175.156 176.300 -0.143 0.000 1.152 273 D CA 0.586 54.483 54.000 -0.173 0.000 0.736 273 D CB -1.670 39.032 40.800 -0.164 0.000 1.084 273 D HN 0.475 nan 8.370 nan 0.000 0.429 274 W N 0.887 122.199 121.300 0.020 0.000 2.257 274 W HA 0.170 4.818 4.660 -0.020 0.000 0.337 274 W C 1.223 177.748 176.519 0.010 0.000 1.321 274 W CA -0.205 57.151 57.345 0.018 0.000 1.267 274 W CB 0.523 30.002 29.460 0.032 0.000 1.187 274 W HN -0.203 nan 8.180 nan 0.000 0.565 275 S N 3.136 119.000 115.700 0.273 0.000 2.499 275 S HA 0.239 4.695 4.470 -0.024 0.000 0.275 275 S C 0.191 174.872 174.600 0.136 0.000 1.257 275 S CA -0.863 57.435 58.200 0.163 0.000 1.050 275 S CB 0.305 63.584 63.200 0.133 0.000 0.937 275 S HN 0.381 nan 8.310 nan 0.000 0.490 276 R N 3.545 124.099 120.500 0.090 0.000 2.522 276 R HA 0.295 4.621 4.340 -0.024 0.000 0.290 276 R C 0.797 177.124 176.300 0.044 0.000 1.216 276 R CA -0.309 55.819 56.100 0.046 0.000 1.250 276 R CB -0.612 29.708 30.300 0.033 0.000 1.143 276 R HN 0.681 nan 8.270 nan 0.000 0.553 277 I N -0.898 119.704 120.570 0.054 0.000 2.162 277 I HA 0.004 4.159 4.170 -0.024 0.000 0.238 277 I C 0.245 176.391 176.117 0.048 0.000 1.076 277 I CA 0.610 61.946 61.300 0.060 0.000 1.353 277 I CB -0.010 38.042 38.000 0.087 0.000 1.063 277 I HN 0.145 nan 8.210 nan 0.000 0.408 278 T N 3.242 117.824 114.554 0.047 0.000 2.809 278 T HA 0.618 4.953 4.350 -0.024 0.000 0.296 278 T C -0.692 174.015 174.700 0.013 0.000 1.015 278 T CA -0.256 61.867 62.100 0.039 0.000 0.954 278 T CB 1.098 69.995 68.868 0.049 0.000 0.950 278 T HN 0.297 nan 8.240 nan 0.000 0.450 279 M N 4.372 123.988 119.600 0.025 0.000 2.255 279 M HA 0.357 4.822 4.480 -0.024 0.000 0.275 279 M C -1.198 175.164 176.300 0.103 0.000 1.050 279 M CA -0.628 54.692 55.300 0.034 0.000 0.978 279 M CB 1.489 34.092 32.600 0.004 0.000 1.761 279 M HN 0.414 nan 8.290 nan 0.000 0.479 280 N N 6.199 125.012 118.700 0.189 0.000 2.416 280 N HA 0.163 4.888 4.740 -0.024 0.000 0.265 280 N C -2.108 173.503 175.510 0.168 0.000 1.195 280 N CA -0.946 52.211 53.050 0.178 0.000 0.943 280 N CB 1.202 39.814 38.487 0.209 0.000 1.115 280 N HN 0.427 nan 8.380 nan 0.000 0.481 281 P HA -0.011 nan 4.420 nan 0.000 0.230 281 P C 0.393 177.719 177.300 0.043 0.000 1.158 281 P CA 1.040 64.183 63.100 0.071 0.000 0.769 281 P CB 0.321 32.048 31.700 0.044 0.000 0.807 282 K N -1.219 119.196 120.400 0.025 0.000 2.323 282 K HA 0.092 4.397 4.320 -0.024 0.000 0.197 282 K C 1.488 178.053 176.600 -0.058 0.000 1.043 282 K CA 0.580 56.862 56.287 -0.009 0.000 0.997 282 K CB 0.069 32.564 32.500 -0.009 0.000 0.807 282 K HN 0.011 nan 8.250 nan 0.000 0.497 283 V N 0.239 120.085 119.914 -0.114 0.000 3.085 283 V HA 0.136 4.242 4.120 -0.024 0.000 0.245 283 V C -0.024 175.777 176.094 -0.489 0.000 1.114 283 V CA 0.608 62.701 62.300 -0.344 0.000 1.108 283 V CB 0.143 31.652 31.823 -0.523 0.000 0.798 283 V HN -0.003 nan 8.190 nan 0.000 0.471 284 F N 0.279 120.247 119.950 0.031 0.000 2.532 284 F HA 0.675 5.185 4.527 -0.028 0.000 0.321 284 F C -0.103 175.699 175.800 0.003 0.000 1.089 284 F CA -1.124 56.875 58.000 -0.000 0.000 0.926 284 F CB 1.767 40.752 39.000 -0.025 0.000 1.168 284 F HN -0.236 nan 8.300 nan 0.000 0.459 285 K N 2.705 123.242 120.400 0.228 0.000 2.482 285 K HA 0.663 4.968 4.320 -0.024 0.000 0.251 285 K C -2.062 174.639 176.600 0.169 0.000 0.936 285 K CA -0.821 55.551 56.287 0.142 0.000 0.791 285 K CB 2.090 34.673 32.500 0.138 0.000 1.213 285 K HN 0.613 nan 8.250 nan 0.000 0.428 286 L N 3.682 124.936 121.223 0.051 0.000 2.322 286 L HA 0.443 4.768 4.340 -0.024 0.000 0.279 286 L C -1.381 175.452 176.870 -0.061 0.000 1.036 286 L CA -0.096 54.801 54.840 0.095 0.000 0.807 286 L CB 1.144 43.237 42.059 0.056 0.000 1.226 286 L HN 0.706 nan 8.230 nan 0.000 0.433 287 H N 5.148 124.271 119.070 0.087 0.000 2.645 287 H HA 0.370 4.911 4.556 -0.025 0.000 0.257 287 H C -2.068 173.326 175.328 0.110 0.000 1.269 287 H CA -1.878 54.219 56.048 0.082 0.000 1.409 287 H CB 0.726 30.529 29.762 0.069 0.000 1.434 287 H HN 0.459 nan 8.280 nan 0.000 0.505 288 P HA -0.157 nan 4.420 nan 0.000 0.214 288 P C 1.758 179.110 177.300 0.087 0.000 1.162 288 P CA 0.972 64.154 63.100 0.138 0.000 0.879 288 P CB 0.586 32.333 31.700 0.079 0.000 0.786 289 R N 0.030 120.566 120.500 0.060 0.000 2.096 289 R HA -0.055 4.270 4.340 -0.024 0.000 0.235 289 R C 2.442 178.764 176.300 0.036 0.000 1.127 289 R CA 1.881 57.997 56.100 0.027 0.000 0.968 289 R CB -1.655 28.657 30.300 0.020 0.000 0.861 289 R HN 0.338 nan 8.270 nan 0.000 0.440 290 S N -1.064 114.686 115.700 0.085 0.000 2.406 290 S HA -0.022 4.434 4.470 -0.024 0.000 0.228 290 S C 1.522 176.177 174.600 0.092 0.000 1.020 290 S CA 1.321 59.569 58.200 0.079 0.000 0.965 290 S CB 0.013 63.271 63.200 0.096 0.000 0.798 290 S HN 0.484 nan 8.310 nan 0.000 0.488 291 G N 0.504 109.402 108.800 0.164 0.000 2.157 291 G HA2 -0.219 3.726 3.960 -0.024 0.000 0.248 291 G HA3 -0.219 3.726 3.960 -0.024 0.000 0.248 291 G C -0.274 174.857 174.900 0.384 0.000 0.979 291 G CA 0.220 45.488 45.100 0.280 0.000 0.650 291 G HN 0.634 nan 8.290 nan 0.000 0.529 292 E N -0.521 119.834 120.200 0.258 0.000 2.266 292 E HA 0.591 4.926 4.350 -0.024 0.000 0.277 292 E C -0.392 176.333 176.600 0.209 0.000 1.018 292 E CA -0.832 55.676 56.400 0.181 0.000 0.840 292 E CB 1.826 31.529 29.700 0.004 0.000 1.082 292 E HN 0.203 nan 8.360 nan 0.000 0.395 293 L N 2.860 124.180 121.223 0.162 0.000 2.294 293 L HA 0.266 4.591 4.340 -0.024 0.000 0.283 293 L C -0.624 176.273 176.870 0.045 0.000 1.015 293 L CA -0.129 54.751 54.840 0.066 0.000 0.831 293 L CB 1.216 43.161 42.059 -0.192 0.000 1.217 293 L HN 0.488 nan 8.230 nan 0.000 0.420 294 E N 4.091 124.352 120.200 0.101 0.000 2.197 294 E HA 0.469 4.805 4.350 -0.024 0.000 0.281 294 E C -0.839 175.802 176.600 0.069 0.000 0.995 294 E CA -0.885 55.541 56.400 0.044 0.000 0.808 294 E CB 1.435 31.174 29.700 0.066 0.000 1.093 294 E HN 0.579 nan 8.360 nan 0.000 0.394 295 V N 3.246 123.129 119.914 -0.051 0.000 2.546 295 V HA 0.225 4.330 4.120 -0.024 0.000 0.284 295 V C 0.626 176.661 176.094 -0.098 0.000 1.050 295 V CA -0.224 61.980 62.300 -0.159 0.000 0.981 295 V CB 1.126 32.695 31.823 -0.423 0.000 0.990 295 V HN 0.848 nan 8.190 nan 0.000 0.474 296 L N 4.119 125.279 121.223 -0.104 0.000 2.590 296 L HA 0.312 4.637 4.340 -0.024 0.000 0.227 296 L C 0.408 177.253 176.870 -0.041 0.000 1.099 296 L CA 0.420 55.230 54.840 -0.051 0.000 0.872 296 L CB 0.911 42.945 42.059 -0.041 0.000 1.088 296 L HN 0.811 nan 8.230 nan 0.000 0.479 297 V N -5.267 114.625 119.914 -0.037 0.000 3.007 297 V HA 0.518 4.624 4.120 -0.024 0.000 0.311 297 V C -0.948 175.184 176.094 0.063 0.000 1.120 297 V CA -1.252 61.047 62.300 -0.002 0.000 0.980 297 V CB 1.875 33.683 31.823 -0.025 0.000 1.033 297 V HN -0.170 nan 8.190 nan 0.000 0.429 298 D N 1.279 121.708 120.400 0.048 0.000 2.400 298 D HA 0.607 5.232 4.640 -0.024 0.000 0.238 298 D C 0.501 176.855 176.300 0.090 0.000 1.157 298 D CA 1.790 55.839 54.000 0.081 0.000 0.889 298 D CB 1.164 41.983 40.800 0.032 0.000 1.199 298 D HN 1.331 nan 8.370 nan 0.000 0.436 299 G N -0.501 108.378 108.800 0.133 0.000 2.322 299 G HA2 0.367 4.312 3.960 -0.024 0.000 0.295 299 G HA3 0.367 4.312 3.960 -0.024 0.000 0.295 299 G C -1.287 173.538 174.900 -0.124 0.000 1.369 299 G CA -0.807 44.218 45.100 -0.125 0.000 0.821 299 G HN 0.326 nan 8.290 nan 0.000 0.536 300 T N 0.982 115.382 114.554 -0.257 0.000 2.743 300 T HA 0.567 4.903 4.350 -0.024 0.000 0.293 300 T C -1.244 173.297 174.700 -0.266 0.000 0.945 300 T CA 0.357 62.383 62.100 -0.123 0.000 1.030 300 T CB 0.411 69.245 68.868 -0.057 0.000 0.912 300 T HN 0.319 nan 8.240 nan 0.000 0.483 301 Y N 1.877 122.238 120.300 0.102 0.000 2.350 301 Y HA 0.488 5.027 4.550 -0.019 0.000 0.338 301 Y C -0.323 175.726 175.900 0.250 0.000 0.961 301 Y CA -1.479 56.718 58.100 0.162 0.000 1.100 301 Y CB 1.197 39.726 38.460 0.114 0.000 1.179 301 Y HN 0.616 nan 8.280 nan 0.000 0.454 302 F N 5.273 125.388 119.950 0.275 0.000 2.424 302 F HA 0.577 5.104 4.527 -0.000 0.000 0.356 302 F C -0.677 175.314 175.800 0.317 0.000 1.110 302 F CA -1.021 57.149 58.000 0.283 0.000 1.161 302 F CB 0.105 39.252 39.000 0.246 0.000 1.115 302 F HN 0.308 nan 8.300 nan 0.000 0.507 303 I N 7.522 127.975 120.570 -0.194 0.000 2.530 303 I HA 0.382 4.537 4.170 -0.024 0.000 0.297 303 I C -1.193 174.737 176.117 -0.311 0.000 1.011 303 I CA -1.008 60.198 61.300 -0.157 0.000 1.107 303 I CB 1.778 39.819 38.000 0.069 0.000 1.285 303 I HN 0.601 nan 8.210 nan 0.000 0.436 304 Y N 3.142 123.308 120.300 -0.224 0.000 2.597 304 Y HA 0.838 5.375 4.550 -0.023 0.000 0.340 304 Y C -0.944 174.927 175.900 -0.049 0.000 1.097 304 Y CA -1.176 56.781 58.100 -0.238 0.000 1.037 304 Y CB 1.560 39.929 38.460 -0.151 0.000 1.305 304 Y HN 0.559 nan 8.280 nan 0.000 0.463 305 S N 1.466 117.126 115.700 -0.066 0.000 2.552 305 S HA 0.570 5.026 4.470 -0.024 0.000 0.272 305 S C -1.851 172.556 174.600 -0.321 0.000 1.150 305 S CA -0.894 57.233 58.200 -0.122 0.000 0.849 305 S CB 2.128 65.220 63.200 -0.180 0.000 1.113 305 S HN 1.074 nan 8.310 nan 0.000 0.458 306 Q N 1.460 120.933 119.800 -0.544 0.000 2.289 306 Q HA 0.730 5.056 4.340 -0.024 0.000 0.270 306 Q C -1.702 174.010 176.000 -0.481 0.000 1.038 306 Q CA -0.687 54.797 55.803 -0.531 0.000 0.812 306 Q CB 2.076 30.278 28.738 -0.894 0.000 1.300 306 Q HN 0.744 nan 8.270 nan 0.000 0.427 311 Y N 6.345 126.721 120.300 0.127 0.000 2.425 311 Y HA 0.294 4.830 4.550 -0.023 0.000 0.331 311 Y C 1.525 177.315 175.900 -0.184 0.000 1.157 311 Y CA 0.309 58.420 58.100 0.018 0.000 1.372 311 Y CB 0.559 39.116 38.460 0.161 0.000 1.253 311 Y HN 0.626 nan 8.280 nan 0.000 0.536 312 I N -1.428 119.102 120.570 -0.066 0.000 4.557 312 I HA 0.439 4.595 4.170 -0.024 0.000 0.333 312 I C -0.313 175.589 176.117 -0.358 0.000 1.332 312 I CA -0.081 61.016 61.300 -0.337 0.000 1.240 312 I CB 0.891 38.703 38.000 -0.314 0.000 1.312 312 I HN 0.419 nan 8.210 nan 0.000 0.457 313 N N 1.696 120.331 118.700 -0.108 0.000 2.666 313 N HA 0.542 5.268 4.740 -0.024 0.000 0.260 313 N C -1.593 173.960 175.510 0.073 0.000 1.077 313 N CA -0.402 52.563 53.050 -0.140 0.000 1.026 313 N CB 1.820 40.223 38.487 -0.141 0.000 1.653 313 N HN 0.339 nan 8.380 nan 0.000 0.533 314 F N -0.615 119.232 119.950 -0.172 0.000 2.740 314 F HA 0.393 4.906 4.527 -0.024 0.000 0.312 314 F C 0.208 175.924 175.800 -0.141 0.000 1.121 314 F CA -0.699 57.206 58.000 -0.158 0.000 0.977 314 F CB 0.608 39.487 39.000 -0.202 0.000 1.265 314 F HN 0.212 nan 8.300 nan 0.000 0.443 315 T N -3.037 111.498 114.554 -0.032 0.000 3.044 315 T HA 0.237 4.573 4.350 -0.024 0.000 0.260 315 T C 0.056 174.743 174.700 -0.022 0.000 1.019 315 T CA 0.961 62.993 62.100 -0.113 0.000 0.921 315 T CB 0.237 69.058 68.868 -0.078 0.000 1.053 315 T HN 0.704 nan 8.240 nan 0.000 0.533 316 D N 0.077 120.560 120.400 0.139 0.000 3.054 316 D HA 0.380 5.005 4.640 -0.024 0.000 0.209 316 D C -0.981 175.386 176.300 0.111 0.000 1.527 316 D CA -0.207 53.881 54.000 0.147 0.000 1.427 316 D CB 0.550 41.470 40.800 0.198 0.000 1.059 316 D HN 0.238 nan 8.370 nan 0.000 0.243 317 F N 0.186 120.192 119.950 0.094 0.000 2.588 317 F HA 0.713 5.225 4.527 -0.025 0.000 0.310 317 F C -0.555 174.946 175.800 -0.498 0.000 1.082 317 F CA -0.960 56.982 58.000 -0.096 0.000 0.929 317 F CB 2.457 41.393 39.000 -0.107 0.000 1.254 317 F HN 0.053 nan 8.300 nan 0.000 0.455 318 A N 2.122 124.453 122.820 -0.816 0.000 2.319 318 A HA 0.766 5.071 4.320 -0.024 0.000 0.310 318 A C -0.914 176.305 177.584 -0.607 0.000 1.152 318 A CA -0.498 50.800 52.037 -1.231 0.000 0.783 318 A CB 1.517 18.872 19.000 -2.741 0.000 1.184 318 A HN 0.590 nan 8.150 nan 0.000 0.474 319 S N 1.049 116.572 115.700 -0.295 0.000 2.541 319 S HA 0.804 5.259 4.470 -0.024 0.000 0.271 319 S C -1.375 173.275 174.600 0.084 0.000 1.133 319 S CA -0.433 57.731 58.200 -0.059 0.000 0.876 319 S CB 1.095 64.257 63.200 -0.063 0.000 1.105 319 S HN 1.405 nan 8.310 nan 0.000 0.470 320 Y N 0.574 120.902 120.300 0.047 0.000 2.609 320 Y HA 0.840 5.375 4.550 -0.025 0.000 0.342 320 Y C -0.979 174.905 175.900 -0.027 0.000 1.058 320 Y CA -1.038 57.066 58.100 0.007 0.000 1.055 320 Y CB 0.891 39.362 38.460 0.018 0.000 1.292 320 Y HN 0.547 nan 8.280 nan 0.000 0.476 321 E N 1.124 121.440 120.200 0.192 0.000 2.238 321 E HA 0.559 4.895 4.350 -0.024 0.000 0.267 321 E C -1.540 175.157 176.600 0.161 0.000 0.887 321 E CA -1.326 55.128 56.400 0.089 0.000 0.769 321 E CB 2.965 32.686 29.700 0.034 0.000 1.187 321 E HN 0.530 nan 8.360 nan 0.000 0.416 322 V N 3.551 123.532 119.914 0.112 0.000 2.389 322 V HA 0.159 4.265 4.120 -0.024 0.000 0.264 322 V C 0.046 176.206 176.094 0.111 0.000 1.049 322 V CA -0.500 61.844 62.300 0.074 0.000 0.932 322 V CB 0.601 32.482 31.823 0.097 0.000 1.011 322 V HN 0.447 nan 8.190 nan 0.000 0.475 323 V N 3.943 123.897 119.914 0.067 0.000 2.547 323 V HA 0.765 4.870 4.120 -0.024 0.000 0.299 323 V C -0.370 175.764 176.094 0.067 0.000 1.040 323 V CA -0.693 61.652 62.300 0.075 0.000 0.913 323 V CB 1.867 33.712 31.823 0.036 0.000 0.992 323 V HN 0.397 nan 8.190 nan 0.000 0.449 324 V N 3.800 123.745 119.914 0.051 0.000 2.350 324 V HA 0.447 4.553 4.120 -0.024 0.000 0.285 324 V C -0.186 175.901 176.094 -0.011 0.000 1.014 324 V CA -0.284 62.015 62.300 -0.001 0.000 0.831 324 V CB 0.662 32.449 31.823 -0.061 0.000 1.000 324 V HN 1.068 nan 8.190 nan 0.000 0.433 325 D N 4.123 124.512 120.400 -0.019 0.000 2.689 325 D HA -0.209 4.417 4.640 -0.024 0.000 0.237 325 D C 0.929 177.223 176.300 -0.010 0.000 1.148 325 D CA 1.383 55.370 54.000 -0.021 0.000 0.656 325 D CB -0.681 40.103 40.800 -0.027 0.000 1.050 325 D HN 1.028 nan 8.370 nan 0.000 0.426 326 E N -2.745 117.454 120.200 -0.002 0.000 3.916 326 E HA -0.290 4.046 4.350 -0.024 0.000 0.331 326 E C 0.467 177.073 176.600 0.011 0.000 0.729 326 E CA 1.354 57.755 56.400 0.002 0.000 1.222 326 E CB -0.627 29.069 29.700 -0.006 0.000 1.633 326 E HN 0.495 nan 8.360 nan 0.000 0.437 327 K N 1.451 121.863 120.400 0.020 0.000 2.213 327 K HA 0.321 4.626 4.320 -0.024 0.000 0.270 327 K C -2.753 173.886 176.600 0.064 0.000 1.002 327 K CA -2.301 54.006 56.287 0.033 0.000 0.868 327 K CB 1.120 33.638 32.500 0.029 0.000 1.093 327 K HN -0.279 nan 8.250 nan 0.000 0.454 328 P HA -0.014 nan 4.420 nan 0.000 0.267 328 P C -0.860 176.534 177.300 0.157 0.000 1.209 328 P CA -0.002 63.147 63.100 0.080 0.000 0.763 328 P CB 0.307 32.028 31.700 0.035 0.000 0.816 329 F N 4.923 124.872 119.950 -0.001 0.000 2.490 329 F HA 0.338 4.849 4.527 -0.027 0.000 0.280 329 F C -0.219 175.581 175.800 -0.001 0.000 1.030 329 F CA 0.725 58.727 58.000 0.005 0.000 1.367 329 F CB 0.193 39.200 39.000 0.011 0.000 1.131 329 F HN 0.061 nan 8.300 nan 0.000 0.632 330 L N 0.879 121.959 121.223 -0.238 0.000 2.350 330 L HA 0.536 4.862 4.340 -0.024 0.000 0.260 330 L C -1.130 175.627 176.870 -0.187 0.000 1.015 330 L CA -0.840 53.797 54.840 -0.338 0.000 0.821 330 L CB 2.157 43.990 42.059 -0.377 0.000 1.370 330 L HN 0.006 nan 8.230 nan 0.000 0.416 331 Q N 0.778 120.444 119.800 -0.223 0.000 2.284 331 Q HA 0.467 4.793 4.340 -0.024 0.000 0.269 331 Q C -2.012 173.790 176.000 -0.330 0.000 1.026 331 Q CA -0.449 55.202 55.803 -0.253 0.000 0.831 331 Q CB 2.634 31.277 28.738 -0.159 0.000 1.322 331 Q HN 0.722 nan 8.270 nan 0.000 0.419 332 c N 2.874 121.130 118.600 -0.574 0.000 2.345 332 c HA 0.886 5.441 4.570 -0.024 0.000 0.323 332 c C -0.803 173.115 174.090 -0.287 0.000 1.276 332 c CA 0.158 56.194 56.329 -0.488 0.000 1.543 332 c CB 1.056 43.093 42.510 -0.788 0.000 2.211 332 c HN 0.880 nan 8.230 nan 0.000 0.493 333 T N 5.941 120.443 114.554 -0.087 0.000 2.912 333 T HA 0.660 4.996 4.350 -0.024 0.000 0.299 333 T C -1.039 173.709 174.700 0.080 0.000 1.052 333 T CA -0.652 61.455 62.100 0.011 0.000 0.996 333 T CB 1.292 70.177 68.868 0.028 0.000 1.070 333 T HN 0.658 nan 8.240 nan 0.000 0.465 334 R N 1.398 121.938 120.500 0.067 0.000 2.673 334 R HA 0.691 5.016 4.340 -0.024 0.000 0.281 334 R C -0.294 175.981 176.300 -0.042 0.000 0.991 334 R CA -0.706 55.439 56.100 0.076 0.000 0.896 334 R CB 2.134 32.553 30.300 0.198 0.000 1.201 334 R HN 0.859 nan 8.270 nan 0.000 0.457 335 S N 1.531 117.187 115.700 -0.073 0.000 2.758 335 S HA 0.595 5.051 4.470 -0.024 0.000 0.292 335 S C 0.782 175.388 174.600 0.009 0.000 1.131 335 S CA -0.954 57.060 58.200 -0.311 0.000 0.997 335 S CB 0.641 63.542 63.200 -0.498 0.000 1.111 335 S HN 0.574 nan 8.310 nan 0.000 0.552 336 I N -1.187 119.322 120.570 -0.101 0.000 2.692 336 I HA 0.293 4.449 4.170 -0.024 0.000 0.284 336 I C 0.571 176.623 176.117 -0.108 0.000 1.159 336 I CA -0.131 61.066 61.300 -0.172 0.000 1.423 336 I CB 0.356 38.198 38.000 -0.264 0.000 1.380 336 I HN 0.758 nan 8.210 nan 0.000 0.580 337 E N 2.379 122.518 120.200 -0.102 0.000 2.431 337 E HA 0.089 4.425 4.350 -0.024 0.000 0.200 337 E C 0.273 176.833 176.600 -0.066 0.000 0.995 337 E CA 0.233 56.605 56.400 -0.046 0.000 0.915 337 E CB 0.641 30.348 29.700 0.012 0.000 0.930 337 E HN 0.826 nan 8.360 nan 0.000 0.496 338 T N -2.187 112.296 114.554 -0.119 0.000 2.840 338 T HA 0.367 4.703 4.350 -0.024 0.000 0.317 338 T C 0.425 175.042 174.700 -0.138 0.000 1.401 338 T CA -0.175 61.865 62.100 -0.101 0.000 1.028 338 T CB 1.567 70.395 68.868 -0.067 0.000 1.317 338 T HN -0.003 nan 8.240 nan 0.000 0.495 339 G N 1.956 110.696 108.800 -0.100 0.000 2.650 339 G HA2 0.075 4.021 3.960 -0.024 0.000 0.214 339 G HA3 0.075 4.021 3.960 -0.024 0.000 0.214 339 G C 1.110 175.946 174.900 -0.105 0.000 1.136 339 G CA 0.435 45.475 45.100 -0.101 0.000 0.789 339 G HN 0.537 nan 8.290 nan 0.000 0.536 340 K N 0.277 120.619 120.400 -0.096 0.000 2.849 340 K HA 0.185 4.491 4.320 -0.024 0.000 0.175 340 K C 0.201 176.717 176.600 -0.140 0.000 1.113 340 K CA 0.556 56.792 56.287 -0.085 0.000 1.286 340 K CB -0.817 31.661 32.500 -0.038 0.000 1.776 340 K HN -0.014 nan 8.250 nan 0.000 0.472 341 T N 2.507 116.978 114.554 -0.138 0.000 2.792 341 T HA 0.286 4.621 4.350 -0.024 0.000 0.280 341 T C -0.317 174.178 174.700 -0.342 0.000 0.990 341 T CA -0.644 61.288 62.100 -0.280 0.000 0.960 341 T CB 0.884 69.575 68.868 -0.296 0.000 0.939 341 T HN 0.113 nan 8.240 nan 0.000 0.439 342 N N 3.259 121.674 118.700 -0.475 0.000 2.719 342 N HA 0.164 4.890 4.740 -0.024 0.000 0.243 342 N C -1.183 174.189 175.510 -0.231 0.000 1.104 342 N CA -0.127 52.689 53.050 -0.391 0.000 0.981 342 N CB 0.349 38.323 38.487 -0.856 0.000 1.290 342 N HN 0.539 nan 8.380 nan 0.000 0.513 343 Y N 1.415 121.747 120.300 0.053 0.000 2.404 343 Y HA 0.262 4.797 4.550 -0.024 0.000 0.344 343 Y C 0.797 176.876 175.900 0.298 0.000 0.995 343 Y CA -0.360 57.830 58.100 0.151 0.000 1.201 343 Y CB 0.586 39.158 38.460 0.186 0.000 1.151 343 Y HN 0.323 nan 8.280 nan 0.000 0.517 344 N N 1.773 120.803 118.700 0.552 0.000 2.600 344 N HA 0.074 4.799 4.740 -0.024 0.000 0.272 344 N C -1.365 174.404 175.510 0.433 0.000 1.095 344 N CA -0.376 52.960 53.050 0.477 0.000 0.993 344 N CB 1.536 40.292 38.487 0.449 0.000 1.603 344 N HN 0.599 nan 8.380 nan 0.000 0.526 345 T N 0.154 114.886 114.554 0.297 0.000 2.882 345 T HA 0.497 4.832 4.350 -0.024 0.000 0.287 345 T C 0.079 174.804 174.700 0.042 0.000 0.992 345 T CA -0.539 61.635 62.100 0.123 0.000 1.076 345 T CB 1.100 69.998 68.868 0.049 0.000 0.961 345 T HN 0.472 nan 8.240 nan 0.000 0.490 346 c N 4.710 123.265 118.600 -0.075 0.000 2.455 346 c HA 0.578 5.134 4.570 -0.024 0.000 0.321 346 c C -1.040 173.127 174.090 0.129 0.000 1.102 346 c CA -0.940 55.394 56.329 0.007 0.000 1.413 346 c CB -1.237 41.207 42.510 -0.110 0.000 1.952 346 c HN 0.949 nan 8.230 nan 0.000 0.428 347 Y N 3.889 124.211 120.300 0.037 0.000 2.342 347 Y HA 0.689 5.223 4.550 -0.026 0.000 0.334 347 Y C 0.288 176.233 175.900 0.076 0.000 1.067 347 Y CA 0.231 58.378 58.100 0.079 0.000 1.128 347 Y CB 1.580 40.097 38.460 0.094 0.000 1.200 347 Y HN 0.600 nan 8.280 nan 0.000 0.464 348 T N 4.057 118.425 114.554 -0.311 0.000 2.900 348 T HA 0.870 5.206 4.350 -0.024 0.000 0.303 348 T C -1.830 172.645 174.700 -0.376 0.000 1.142 348 T CA -0.142 61.839 62.100 -0.199 0.000 1.007 348 T CB 0.944 69.716 68.868 -0.161 0.000 1.156 348 T HN 1.059 nan 8.240 nan 0.000 0.490 349 A N 1.142 123.888 122.820 -0.124 0.000 2.612 349 A HA 0.964 5.270 4.320 -0.024 0.000 0.293 349 A C -0.345 177.194 177.584 -0.077 0.000 1.075 349 A CA -0.147 51.801 52.037 -0.149 0.000 0.680 349 A CB 1.459 20.454 19.000 -0.008 0.000 1.279 349 A HN 1.506 nan 8.150 nan 0.000 0.411 350 G N -0.912 107.793 108.800 -0.158 0.000 2.547 350 G HA2 0.614 4.560 3.960 -0.024 0.000 0.291 350 G HA3 0.614 4.560 3.960 -0.024 0.000 0.291 350 G C -1.734 173.382 174.900 0.360 0.000 1.471 350 G CA -0.266 44.917 45.100 0.138 0.000 0.798 350 G HN 1.277 nan 8.290 nan 0.000 0.504 351 V N -0.017 120.212 119.914 0.525 0.000 2.472 351 V HA 0.666 4.771 4.120 -0.024 0.000 0.290 351 V C 0.532 176.866 176.094 0.400 0.000 1.037 351 V CA -0.329 62.262 62.300 0.486 0.000 0.908 351 V CB 0.606 32.670 31.823 0.402 0.000 0.985 351 V HN 1.406 nan 8.190 nan 0.000 0.454 352 C N 4.076 123.495 119.300 0.198 0.000 3.239 352 C HA 0.750 5.196 4.460 -0.024 0.000 0.317 352 C C -0.796 174.217 174.990 0.038 0.000 1.310 352 C CA -1.203 57.800 59.018 -0.025 0.000 1.371 352 C CB 0.640 28.024 27.740 -0.593 0.000 1.714 352 C HN 0.767 nan 8.230 nan 0.000 0.473 353 L N 1.871 123.101 121.223 0.010 0.000 2.350 353 L HA 0.688 5.013 4.340 -0.024 0.000 0.275 353 L C -0.190 176.701 176.870 0.035 0.000 1.099 353 L CA -0.207 54.667 54.840 0.057 0.000 0.808 353 L CB 0.790 42.869 42.059 0.033 0.000 1.149 353 L HN 0.632 nan 8.230 nan 0.000 0.442 354 L N 2.704 124.004 121.223 0.128 0.000 2.393 354 L HA 0.570 4.896 4.340 -0.024 0.000 0.260 354 L C -0.521 176.386 176.870 0.063 0.000 1.002 354 L CA -1.075 53.788 54.840 0.039 0.000 0.818 354 L CB 2.286 44.292 42.059 -0.088 0.000 1.369 354 L HN 0.476 nan 8.230 nan 0.000 0.412 355 K N 0.964 121.364 120.400 -0.000 0.000 2.139 355 K HA 0.672 4.978 4.320 -0.024 0.000 0.243 355 K C -0.354 176.236 176.600 -0.017 0.000 0.983 355 K CA -0.690 55.600 56.287 0.005 0.000 0.890 355 K CB 1.830 34.325 32.500 -0.007 0.000 1.090 355 K HN 0.661 nan 8.250 nan 0.000 0.445 356 A N 1.655 124.471 122.820 -0.007 0.000 2.498 356 A HA 0.148 4.453 4.320 -0.024 0.000 0.239 356 A C 0.294 177.860 177.584 -0.029 0.000 1.068 356 A CA 0.251 52.276 52.037 -0.020 0.000 0.766 356 A CB -0.038 18.956 19.000 -0.010 0.000 1.003 356 A HN 0.733 nan 8.150 nan 0.000 0.497 357 R N -0.912 119.567 120.500 -0.035 0.000 3.840 357 R HA -0.135 4.190 4.340 -0.024 0.000 0.464 357 R C 0.027 176.295 176.300 -0.052 0.000 0.986 357 R CA 1.682 57.763 56.100 -0.033 0.000 1.305 357 R CB -2.505 27.783 30.300 -0.020 0.000 1.950 357 R HN 0.948 nan 8.270 nan 0.000 0.526 358 Q N 1.457 121.217 119.800 -0.066 0.000 2.392 358 Q HA 0.277 4.603 4.340 -0.024 0.000 0.262 358 Q C -0.156 175.792 176.000 -0.088 0.000 1.003 358 Q CA 0.533 56.290 55.803 -0.077 0.000 0.888 358 Q CB 0.717 29.400 28.738 -0.091 0.000 1.260 358 Q HN 0.075 nan 8.270 nan 0.000 0.435 359 K N 2.198 122.552 120.400 -0.075 0.000 2.324 359 K HA 0.542 4.848 4.320 -0.024 0.000 0.253 359 K C -0.827 175.761 176.600 -0.021 0.000 0.932 359 K CA -0.513 55.735 56.287 -0.064 0.000 0.799 359 K CB 1.530 33.972 32.500 -0.095 0.000 1.154 359 K HN 0.440 nan 8.250 nan 0.000 0.425 360 I N 1.600 122.189 120.570 0.031 0.000 2.493 360 I HA 0.636 4.792 4.170 -0.024 0.000 0.298 360 I C -0.364 175.883 176.117 0.217 0.000 0.998 360 I CA -0.745 60.631 61.300 0.128 0.000 1.137 360 I CB 1.966 40.078 38.000 0.187 0.000 1.310 360 I HN 0.641 nan 8.210 nan 0.000 0.445 361 A N 4.522 127.400 122.820 0.096 0.000 2.556 361 A HA 0.817 5.122 4.320 -0.024 0.000 0.294 361 A C -1.258 176.137 177.584 -0.315 0.000 1.091 361 A CA -0.595 51.413 52.037 -0.049 0.000 0.704 361 A CB 1.788 20.793 19.000 0.007 0.000 1.300 361 A HN 0.380 nan 8.150 nan 0.000 0.406 362 V N 1.711 121.337 119.914 -0.481 0.000 2.350 362 V HA 0.444 4.550 4.120 -0.024 0.000 0.276 362 V C 0.142 176.136 176.094 -0.167 0.000 1.028 362 V CA -0.327 61.727 62.300 -0.410 0.000 0.860 362 V CB 1.115 32.566 31.823 -0.619 0.000 0.990 362 V HN 0.773 nan 8.190 nan 0.000 0.453 363 K N 5.883 126.249 120.400 -0.056 0.000 2.507 363 K HA 0.460 4.765 4.320 -0.024 0.000 0.253 363 K C -0.385 176.253 176.600 0.063 0.000 0.969 363 K CA -0.771 55.514 56.287 -0.003 0.000 0.908 363 K CB 0.871 33.375 32.500 0.006 0.000 1.127 363 K HN 0.518 nan 8.250 nan 0.000 0.437 364 M N 3.647 123.276 119.600 0.048 0.000 2.249 364 M HA -0.002 4.464 4.480 -0.024 0.000 0.340 364 M C 0.556 176.893 176.300 0.063 0.000 1.166 364 M CA -0.067 55.284 55.300 0.085 0.000 1.115 364 M CB 0.158 32.786 32.600 0.047 0.000 1.606 364 M HN 0.410 nan 8.290 nan 0.000 0.448 365 V N 1.070 121.014 119.914 0.050 0.000 2.811 365 V HA 0.137 4.243 4.120 -0.024 0.000 0.302 365 V C 0.566 176.690 176.094 0.051 0.000 1.063 365 V CA -0.627 61.691 62.300 0.031 0.000 1.088 365 V CB 0.406 32.220 31.823 -0.014 0.000 0.982 365 V HN 0.837 nan 8.190 nan 0.000 0.485 366 H N 3.926 122.974 119.070 -0.036 0.000 3.160 366 H HA 0.578 5.120 4.556 -0.024 0.000 0.257 366 H C 0.015 175.322 175.328 -0.035 0.000 1.140 366 H CA 0.440 56.468 56.048 -0.034 0.000 1.492 366 H CB 0.313 30.058 29.762 -0.030 0.000 1.529 366 H HN 1.151 nan 8.280 nan 0.000 0.490 367 A N 4.153 126.811 122.820 -0.270 0.000 2.557 367 A HA 0.130 4.435 4.320 -0.024 0.000 0.292 367 A C -0.929 176.541 177.584 -0.191 0.000 1.139 367 A CA -0.851 51.029 52.037 -0.262 0.000 0.665 367 A CB 1.108 20.026 19.000 -0.136 0.000 1.285 367 A HN 0.627 nan 8.150 nan 0.000 0.433 368 D N 1.107 121.432 120.400 -0.125 0.000 2.551 368 D HA 0.458 5.084 4.640 -0.024 0.000 0.223 368 D C -0.690 175.595 176.300 -0.026 0.000 1.144 368 D CA 0.622 54.580 54.000 -0.070 0.000 1.025 368 D CB -0.774 39.996 40.800 -0.049 0.000 1.085 368 D HN 0.364 nan 8.370 nan 0.000 0.506 369 I N 0.937 121.483 120.570 -0.039 0.000 2.545 369 I HA 0.262 4.417 4.170 -0.024 0.000 0.292 369 I C 0.117 176.229 176.117 -0.009 0.000 1.040 369 I CA -0.737 60.550 61.300 -0.022 0.000 1.068 369 I CB 2.172 40.102 38.000 -0.118 0.000 1.251 369 I HN -0.076 nan 8.210 nan 0.000 0.424 370 S N 5.796 121.503 115.700 0.012 0.000 2.537 370 S HA 0.750 5.205 4.470 -0.024 0.000 0.301 370 S C -0.497 174.115 174.600 0.020 0.000 1.092 370 S CA -0.553 57.645 58.200 -0.003 0.000 1.048 370 S CB 1.769 64.950 63.200 -0.032 0.000 1.053 370 S HN 0.343 nan 8.310 nan 0.000 0.501 371 I N 2.189 122.760 120.570 0.001 0.000 2.686 371 I HA 0.347 4.502 4.170 -0.024 0.000 0.295 371 I C -0.724 175.373 176.117 -0.033 0.000 1.114 371 I CA -0.760 60.542 61.300 0.004 0.000 1.038 371 I CB 2.052 40.069 38.000 0.029 0.000 1.238 371 I HN 0.434 nan 8.210 nan 0.000 0.420 372 N N 6.476 125.148 118.700 -0.048 0.000 2.414 372 N HA 0.271 4.997 4.740 -0.024 0.000 0.256 372 N C -0.270 175.285 175.510 0.076 0.000 1.029 372 N CA -0.288 52.780 53.050 0.031 0.000 0.948 372 N CB 1.023 39.574 38.487 0.106 0.000 1.102 372 N HN 0.482 nan 8.380 nan 0.000 0.496 373 M N 1.456 121.069 119.600 0.021 0.000 2.854 373 M HA 0.069 4.535 4.480 -0.024 0.000 0.251 373 M C 0.709 177.026 176.300 0.028 0.000 1.301 373 M CA -0.084 55.215 55.300 -0.002 0.000 1.059 373 M CB -1.544 31.006 32.600 -0.083 0.000 1.419 373 M HN 0.362 nan 8.290 nan 0.000 0.467 374 S N 1.321 117.038 115.700 0.029 0.000 2.585 374 S HA 0.110 4.566 4.470 -0.024 0.000 0.273 374 S C 1.511 176.097 174.600 -0.023 0.000 1.339 374 S CA -0.266 57.907 58.200 -0.044 0.000 1.028 374 S CB 1.038 64.120 63.200 -0.197 0.000 0.906 374 S HN 0.661 nan 8.310 nan 0.000 0.528 375 K N 2.398 122.819 120.400 0.034 0.000 2.147 375 K HA -0.180 4.126 4.320 -0.024 0.000 0.205 375 K C 1.235 177.988 176.600 0.255 0.000 1.049 375 K CA 2.138 58.528 56.287 0.171 0.000 0.936 375 K CB -0.687 31.933 32.500 0.200 0.000 0.722 375 K HN 0.947 nan 8.250 nan 0.000 0.446 376 H N -0.393 118.818 119.070 0.235 0.000 2.551 376 H HA 0.186 4.728 4.556 -0.025 0.000 0.271 376 H C 1.522 177.041 175.328 0.318 0.000 0.984 376 H CA 0.689 56.885 56.048 0.246 0.000 1.164 376 H CB 0.420 30.259 29.762 0.128 0.000 1.437 376 H HN 0.366 nan 8.280 nan 0.000 0.550 377 T N -3.721 110.867 114.554 0.056 0.000 3.026 377 T HA 0.165 4.500 4.350 -0.024 0.000 0.245 377 T C 0.687 175.428 174.700 0.068 0.000 1.004 377 T CA 0.241 62.359 62.100 0.031 0.000 1.069 377 T CB -0.005 68.790 68.868 -0.121 0.000 1.005 377 T HN 0.163 nan 8.240 nan 0.000 0.472 378 T N 3.059 117.689 114.554 0.127 0.000 2.809 378 T HA 0.694 5.030 4.350 -0.024 0.000 0.284 378 T C -1.397 173.454 174.700 0.253 0.000 0.992 378 T CA -0.676 61.452 62.100 0.047 0.000 0.957 378 T CB 0.991 69.915 68.868 0.092 0.000 0.942 378 T HN 0.461 nan 8.240 nan 0.000 0.439 379 F N 1.219 121.278 119.950 0.181 0.000 2.741 379 F HA 0.891 5.404 4.527 -0.024 0.000 0.313 379 F C -2.153 173.539 175.800 -0.181 0.000 1.153 379 F CA -2.050 55.946 58.000 -0.007 0.000 0.931 379 F CB 1.359 40.342 39.000 -0.028 0.000 1.335 379 F HN 0.426 nan 8.300 nan 0.000 0.460 380 F N 1.035 120.708 119.950 -0.460 0.000 2.881 380 F HA 0.751 5.264 4.527 -0.023 0.000 0.348 380 F C -0.832 174.475 175.800 -0.821 0.000 1.240 380 F CA -0.970 56.577 58.000 -0.755 0.000 1.130 380 F CB 1.482 39.735 39.000 -1.245 0.000 1.417 380 F HN 1.029 nan 8.300 nan 0.000 0.585 381 G N 2.489 110.581 108.800 -1.181 0.000 2.725 381 G HA2 0.950 4.896 3.960 -0.024 0.000 0.288 381 G HA3 0.950 4.896 3.960 -0.024 0.000 0.288 381 G C -2.146 172.088 174.900 -1.111 0.000 1.399 381 G CA -0.519 43.825 45.100 -1.261 0.000 0.859 381 G HN 1.292 nan 8.290 nan 0.000 0.479 382 A N -0.459 121.978 122.820 -0.637 0.000 2.589 382 A HA 0.745 5.051 4.320 -0.024 0.000 0.296 382 A C -1.445 176.198 177.584 0.097 0.000 1.062 382 A CA -0.491 51.407 52.037 -0.233 0.000 0.686 382 A CB 1.192 20.011 19.000 -0.302 0.000 1.282 382 A HN 0.724 nan 8.150 nan 0.000 0.404 383 I N 1.385 122.187 120.570 0.386 0.000 2.418 383 I HA 0.427 4.583 4.170 -0.024 0.000 0.287 383 I C 0.405 176.749 176.117 0.378 0.000 1.008 383 I CA -0.456 61.083 61.300 0.397 0.000 1.104 383 I CB 1.924 40.146 38.000 0.369 0.000 1.264 383 I HN 0.751 nan 8.210 nan 0.000 0.438 384 R N 6.171 126.841 120.500 0.283 0.000 2.325 384 R HA 0.278 4.603 4.340 -0.024 0.000 0.323 384 R C 0.556 176.789 176.300 -0.112 0.000 1.177 384 R CA -0.155 55.838 56.100 -0.178 0.000 1.018 384 R CB 0.366 30.507 30.300 -0.265 0.000 1.070 384 R HN 0.765 nan 8.270 nan 0.000 0.495 385 L N 2.747 123.904 121.223 -0.110 0.000 2.141 385 L HA 0.075 4.401 4.340 -0.024 0.000 0.209 385 L C 1.354 178.172 176.870 -0.087 0.000 1.094 385 L CA 1.309 56.117 54.840 -0.053 0.000 0.763 385 L CB -0.209 41.841 42.059 -0.016 0.000 0.908 385 L HN 0.908 nan 8.230 nan 0.000 0.437 386 G N -1.818 106.890 108.800 -0.153 0.000 2.392 386 G HA2 0.092 4.037 3.960 -0.024 0.000 0.260 386 G HA3 0.092 4.037 3.960 -0.024 0.000 0.260 386 G C -1.396 173.410 174.900 -0.157 0.000 1.226 386 G CA -0.740 44.283 45.100 -0.128 0.000 0.913 386 G HN -0.180 nan 8.290 nan 0.000 0.483 387 E N 0.185 120.326 120.200 -0.098 0.000 2.392 387 E HA 0.522 4.858 4.350 -0.024 0.000 0.259 387 E C 0.553 177.114 176.600 -0.065 0.000 1.108 387 E CA 0.213 56.566 56.400 -0.078 0.000 0.916 387 E CB 1.434 31.105 29.700 -0.047 0.000 0.989 387 E HN 0.795 nan 8.360 nan 0.000 0.432 388 A N 2.723 125.519 122.820 -0.041 0.000 2.316 388 A HA 0.489 4.795 4.320 -0.024 0.000 0.284 388 A C -1.861 175.718 177.584 -0.009 0.000 1.115 388 A CA -1.079 50.949 52.037 -0.015 0.000 0.812 388 A CB -0.383 18.621 19.000 0.007 0.000 1.064 388 A HN 0.351 nan 8.150 nan 0.000 0.489 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 389 P CB 0.000 31.703 31.700 0.005 0.000 0.726