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 1m8v_1_C DATA FIRST_RESID 303 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 303 E HA 0.000 nan 4.350 nan 0.000 0.000 303 E C 0.000 176.591 176.600 -0.015 0.000 0.000 303 E CA 0.000 56.394 56.400 -0.011 0.000 0.000 303 E CB 0.000 29.695 29.700 -0.009 0.000 0.000 304 R N 0.340 120.829 120.500 -0.018 0.000 2.536 304 R HA 0.378 4.718 4.340 -0.000 0.000 0.279 304 R C -1.579 174.702 176.300 -0.032 0.000 1.001 304 R CA -1.853 54.233 56.100 -0.023 0.000 1.027 304 R CB 0.806 31.092 30.300 -0.023 0.000 1.096 304 R HN -0.211 nan 8.270 nan 0.000 0.502 305 P HA -0.259 nan 4.420 nan 0.000 0.219 305 P C 0.864 178.118 177.300 -0.077 0.000 1.161 305 P CA 1.665 64.736 63.100 -0.049 0.000 0.909 305 P CB 0.121 31.797 31.700 -0.040 0.000 0.793 306 L N -1.583 119.598 121.223 -0.071 0.000 2.313 306 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 306 L C 1.831 178.661 176.870 -0.066 0.000 1.119 306 L CA 1.017 55.797 54.840 -0.100 0.000 0.809 306 L CB -0.730 41.301 42.059 -0.046 0.000 0.933 306 L HN 0.009 nan 8.230 nan 0.000 0.449 307 D N -0.082 120.296 120.400 -0.038 0.000 2.091 307 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 307 D C 2.347 178.650 176.300 0.005 0.000 0.980 307 D CA 1.055 55.052 54.000 -0.006 0.000 0.831 307 D CB -0.192 40.601 40.800 -0.012 0.000 0.987 307 D HN 0.063 nan 8.370 nan 0.000 0.460 308 V N 1.706 121.604 119.914 -0.027 0.000 2.255 308 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 308 V C 2.639 178.695 176.094 -0.063 0.000 1.051 308 V CA 1.269 63.549 62.300 -0.033 0.000 1.018 308 V CB -0.448 31.352 31.823 -0.039 0.000 0.641 308 V HN 0.165 nan 8.190 nan 0.000 0.445 309 I N -0.597 119.898 120.570 -0.126 0.000 2.163 309 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 309 I C 2.527 178.490 176.117 -0.258 0.000 1.085 309 I CA 2.284 63.447 61.300 -0.227 0.000 1.347 309 I CB -0.509 37.265 38.000 -0.377 0.000 1.044 309 I HN 0.445 nan 8.210 nan 0.000 0.408 310 H N 1.861 120.748 119.070 -0.305 0.000 2.290 310 H HA -0.168 4.387 4.556 -0.001 0.000 0.298 310 H C 2.258 177.580 175.328 -0.011 0.000 1.087 310 H CA 1.930 57.910 56.048 -0.114 0.000 1.291 310 H CB 0.004 29.762 29.762 -0.007 0.000 1.369 310 H HN 0.191 nan 8.280 nan 0.000 0.492 311 R N -0.232 120.311 120.500 0.072 0.000 2.341 311 R HA 0.006 4.346 4.340 -0.000 0.000 0.213 311 R C 1.630 177.905 176.300 -0.040 0.000 1.082 311 R CA 1.109 57.225 56.100 0.026 0.000 1.017 311 R CB -0.156 30.179 30.300 0.059 0.000 0.860 311 R HN 0.162 nan 8.270 nan 0.000 0.473 312 S N 0.972 116.634 115.700 -0.064 0.000 2.603 312 S HA 0.168 4.638 4.470 -0.000 0.000 0.220 312 S C 0.726 175.297 174.600 -0.048 0.000 0.967 312 S CA -0.230 57.941 58.200 -0.049 0.000 0.920 312 S CB -0.057 63.115 63.200 -0.048 0.000 0.773 312 S HN 0.207 nan 8.310 nan 0.000 0.529 313 L N 2.648 123.821 121.223 -0.083 0.000 2.559 313 L HA -0.055 4.284 4.340 -0.000 0.000 0.282 313 L C 0.352 177.200 176.870 -0.036 0.000 1.232 313 L CA 0.347 55.151 54.840 -0.061 0.000 0.885 313 L CB 0.051 42.032 42.059 -0.129 0.000 1.131 313 L HN 0.283 nan 8.230 nan 0.000 0.498 314 D N 1.172 121.563 120.400 -0.015 0.000 3.041 314 D HA -0.171 4.469 4.640 -0.000 0.000 0.220 314 D C -0.048 176.250 176.300 -0.003 0.000 1.157 314 D CA 1.207 55.202 54.000 -0.007 0.000 0.876 314 D CB -0.663 40.131 40.800 -0.010 0.000 1.107 314 D HN 0.586 nan 8.370 nan 0.000 0.422 315 K N -0.105 120.294 120.400 -0.002 0.000 2.395 315 K HA 0.392 4.712 4.320 -0.000 0.000 0.245 315 K C -0.579 176.027 176.600 0.009 0.000 1.017 315 K CA -0.899 55.389 56.287 0.002 0.000 0.852 315 K CB 1.432 33.930 32.500 -0.004 0.000 1.311 315 K HN -0.225 nan 8.250 nan 0.000 0.452 316 D N 2.004 122.412 120.400 0.014 0.000 2.308 316 D HA 0.227 4.867 4.640 -0.000 0.000 0.251 316 D C -0.325 175.988 176.300 0.021 0.000 1.127 316 D CA -0.111 53.902 54.000 0.022 0.000 0.876 316 D CB 1.318 42.133 40.800 0.025 0.000 1.176 316 D HN 0.311 nan 8.370 nan 0.000 0.446 317 V N -0.338 119.594 119.914 0.029 0.000 3.126 317 V HA 0.678 4.798 4.120 -0.000 0.000 0.314 317 V C -1.015 175.107 176.094 0.045 0.000 1.138 317 V CA -1.126 61.191 62.300 0.027 0.000 1.034 317 V CB 2.123 33.957 31.823 0.017 0.000 1.075 317 V HN 0.251 nan 8.190 nan 0.000 0.442 318 L N 2.205 123.452 121.223 0.041 0.000 2.345 318 L HA 0.715 5.055 4.340 -0.000 0.000 0.274 318 L C -0.737 176.167 176.870 0.057 0.000 0.999 318 L CA -0.252 54.621 54.840 0.054 0.000 0.849 318 L CB 1.311 43.392 42.059 0.036 0.000 1.220 318 L HN 0.621 nan 8.230 nan 0.000 0.422 319 V N 6.760 126.732 119.914 0.096 0.000 2.364 319 V HA 0.396 4.515 4.120 -0.000 0.000 0.272 319 V C 0.385 176.531 176.094 0.088 0.000 1.036 319 V CA -0.270 62.088 62.300 0.096 0.000 0.880 319 V CB 0.958 32.864 31.823 0.138 0.000 0.991 319 V HN 0.583 nan 8.190 nan 0.000 0.460 320 I N 6.328 126.917 120.570 0.031 0.000 2.321 320 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 320 I C -0.152 175.939 176.117 -0.043 0.000 0.998 320 I CA -0.242 61.052 61.300 -0.010 0.000 1.227 320 I CB 1.146 39.138 38.000 -0.014 0.000 1.368 320 I HN 0.378 nan 8.210 nan 0.000 0.466 321 L N 6.964 128.116 121.223 -0.118 0.000 2.357 321 L HA 0.341 4.681 4.340 -0.000 0.000 0.273 321 L C 1.640 178.408 176.870 -0.170 0.000 1.080 321 L CA -0.836 53.898 54.840 -0.177 0.000 0.803 321 L CB 1.101 42.938 42.059 -0.370 0.000 1.174 321 L HN 0.635 nan 8.230 nan 0.000 0.443 322 K N 1.847 122.172 120.400 -0.125 0.000 2.211 322 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 322 K C 1.458 177.997 176.600 -0.101 0.000 1.050 322 K CA 1.088 57.322 56.287 -0.088 0.000 0.945 322 K CB -0.069 32.398 32.500 -0.055 0.000 0.732 322 K HN 0.553 nan 8.250 nan 0.000 0.451 323 K N 0.635 120.938 120.400 -0.161 0.000 1.971 323 K HA -0.170 4.150 4.320 -0.000 0.000 0.221 323 K C 1.697 178.251 176.600 -0.077 0.000 1.050 323 K CA 2.371 58.582 56.287 -0.125 0.000 0.967 323 K CB -0.169 32.209 32.500 -0.204 0.000 0.733 323 K HN 0.391 nan 8.250 nan 0.000 0.445 324 G N -1.055 107.656 108.800 -0.149 0.000 4.234 324 G HA2 0.055 4.015 3.960 -0.000 0.000 0.206 324 G HA3 0.055 4.015 3.960 -0.000 0.000 0.206 324 G C 0.349 175.268 174.900 0.032 0.000 1.204 324 G CA 0.082 45.190 45.100 0.014 0.000 0.998 324 G HN 0.336 nan 8.290 nan 0.000 0.417 325 F N 1.843 121.757 119.950 -0.060 0.000 2.173 325 F HA 0.795 5.325 4.527 0.005 0.000 0.280 325 F C 0.468 176.191 175.800 -0.129 0.000 1.175 325 F CA -0.433 57.499 58.000 -0.114 0.000 1.166 325 F CB 0.221 39.111 39.000 -0.182 0.000 1.589 325 F HN 0.317 nan 8.300 nan 0.000 0.513 326 E N -0.837 119.351 120.200 -0.019 0.000 2.430 326 E HA 0.508 4.858 4.350 -0.000 0.000 0.279 326 E C -2.158 174.316 176.600 -0.210 0.000 1.003 326 E CA -0.884 55.461 56.400 -0.091 0.000 0.801 326 E CB 2.143 31.835 29.700 -0.013 0.000 1.313 326 E HN 0.494 nan 8.360 nan 0.000 0.459 327 F N 0.245 120.247 119.950 0.085 0.000 2.546 327 F HA 0.566 5.090 4.527 -0.004 0.000 0.320 327 F C 0.205 176.044 175.800 0.065 0.000 1.076 327 F CA -0.829 57.228 58.000 0.095 0.000 0.928 327 F CB 2.438 41.478 39.000 0.067 0.000 1.189 327 F HN 0.269 nan 8.300 nan 0.000 0.465 328 R N 1.277 121.938 120.500 0.268 0.000 2.621 328 R HA 0.816 5.156 4.340 -0.000 0.000 0.292 328 R C -0.785 175.615 176.300 0.166 0.000 0.969 328 R CA -0.567 55.632 56.100 0.165 0.000 0.887 328 R CB 1.887 32.252 30.300 0.108 0.000 1.180 328 R HN 0.921 nan 8.270 nan 0.000 0.450 329 G N 2.109 110.977 108.800 0.114 0.000 2.316 329 G HA2 0.100 4.060 3.960 -0.000 0.000 0.296 329 G HA3 0.100 4.060 3.960 -0.000 0.000 0.296 329 G C -1.888 173.047 174.900 0.058 0.000 1.399 329 G CA -1.056 44.098 45.100 0.091 0.000 0.833 329 G HN 0.552 nan 8.290 nan 0.000 0.565 330 R N 0.174 120.701 120.500 0.046 0.000 2.248 330 R HA 0.469 4.808 4.340 -0.000 0.000 0.328 330 R C -0.216 176.098 176.300 0.024 0.000 1.067 330 R CA -0.648 55.470 56.100 0.030 0.000 0.924 330 R CB 0.575 30.890 30.300 0.025 0.000 1.013 330 R HN 0.504 nan 8.270 nan 0.000 0.454 331 L N 7.562 128.797 121.223 0.020 0.000 2.418 331 L HA 0.137 4.477 4.340 -0.000 0.000 0.274 331 L C 0.502 177.386 176.870 0.023 0.000 1.135 331 L CA 0.578 55.432 54.840 0.023 0.000 0.870 331 L CB 0.691 42.764 42.059 0.023 0.000 1.154 331 L HN 0.833 nan 8.230 nan 0.000 0.462 332 I N 1.809 122.393 120.570 0.023 0.000 4.154 332 I HA 0.668 4.838 4.170 -0.000 0.000 0.334 332 I C 0.563 176.686 176.117 0.010 0.000 1.371 332 I CA 0.071 61.378 61.300 0.011 0.000 1.110 332 I CB 0.184 38.185 38.000 0.001 0.000 1.085 332 I HN 0.621 nan 8.210 nan 0.000 0.398 333 G N 0.906 109.733 108.800 0.044 0.000 2.466 333 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 333 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 333 G C -1.820 173.150 174.900 0.117 0.000 1.460 333 G CA -0.232 44.874 45.100 0.010 0.000 0.791 333 G HN 0.396 nan 8.290 nan 0.000 0.505 334 Y N -1.318 118.977 120.300 -0.008 0.000 2.852 334 Y HA 0.750 5.299 4.550 -0.002 0.000 0.350 334 Y C -1.698 174.211 175.900 0.016 0.000 1.272 334 Y CA -0.756 57.345 58.100 0.002 0.000 1.086 334 Y CB 0.941 39.404 38.460 0.004 0.000 1.408 334 Y HN 0.979 nan 8.280 nan 0.000 0.447 335 D N -0.281 120.238 120.400 0.198 0.000 2.626 335 D HA 0.241 4.880 4.640 -0.000 0.000 0.278 335 D C -0.080 176.335 176.300 0.191 0.000 1.211 335 D CA -0.619 53.435 54.000 0.090 0.000 0.903 335 D CB 1.136 41.964 40.800 0.047 0.000 1.408 335 D HN 0.913 nan 8.370 nan 0.000 0.454 336 I N -0.038 120.554 120.570 0.036 0.000 2.800 336 I HA -0.219 3.951 4.170 -0.000 0.000 0.266 336 I C 0.715 176.751 176.117 -0.134 0.000 1.249 336 I CA 0.972 62.240 61.300 -0.053 0.000 1.458 336 I CB -0.046 37.861 38.000 -0.155 0.000 1.093 336 I HN 0.343 nan 8.210 nan 0.000 0.466 337 H N 0.050 119.156 119.070 0.060 0.000 2.539 337 H HA 0.096 4.652 4.556 -0.000 0.000 0.267 337 H C 1.069 176.420 175.328 0.038 0.000 0.982 337 H CA 0.268 56.338 56.048 0.036 0.000 1.146 337 H CB 0.610 30.384 29.762 0.021 0.000 1.382 337 H HN 0.274 nan 8.280 nan 0.000 0.577 338 L N 0.400 121.711 121.223 0.148 0.000 4.800 338 L HA -0.239 4.101 4.340 -0.000 0.000 0.412 338 L C -0.154 176.778 176.870 0.104 0.000 1.063 338 L CA 0.213 55.116 54.840 0.106 0.000 1.114 338 L CB -1.375 40.719 42.059 0.057 0.000 2.089 338 L HN 0.231 nan 8.230 nan 0.000 0.686 339 N N -0.050 118.726 118.700 0.128 0.000 2.381 339 N HA 0.580 5.320 4.740 -0.000 0.000 0.241 339 N C 0.067 175.629 175.510 0.088 0.000 1.279 339 N CA 0.756 53.851 53.050 0.075 0.000 0.896 339 N CB 0.960 39.487 38.487 0.066 0.000 1.118 339 N HN 0.259 nan 8.380 nan 0.000 0.438 340 V N -2.139 117.795 119.914 0.035 0.000 3.012 340 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 340 V C -0.583 175.501 176.094 -0.016 0.000 1.166 340 V CA -0.960 61.368 62.300 0.047 0.000 0.974 340 V CB 1.751 33.594 31.823 0.034 0.000 1.040 340 V HN 0.208 nan 8.190 nan 0.000 0.428 341 V N 4.934 124.847 119.914 -0.000 0.000 2.459 341 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 341 V C -0.162 175.914 176.094 -0.030 0.000 1.029 341 V CA -0.416 61.861 62.300 -0.037 0.000 0.874 341 V CB 1.441 33.247 31.823 -0.028 0.000 0.985 341 V HN 0.818 nan 8.190 nan 0.000 0.438 342 L N 3.852 125.039 121.223 -0.060 0.000 2.362 342 L HA 0.894 5.234 4.340 -0.000 0.000 0.271 342 L C 0.039 176.905 176.870 -0.007 0.000 1.002 342 L CA -0.669 54.153 54.840 -0.030 0.000 0.818 342 L CB 2.090 44.122 42.059 -0.046 0.000 1.298 342 L HN 0.709 nan 8.230 nan 0.000 0.420 343 A N 0.778 123.610 122.820 0.020 0.000 2.340 343 A HA 0.607 4.927 4.320 -0.000 0.000 0.331 343 A C -0.633 176.984 177.584 0.056 0.000 1.140 343 A CA -0.403 51.654 52.037 0.034 0.000 0.801 343 A CB 0.787 19.802 19.000 0.024 0.000 1.234 343 A HN 0.853 nan 8.150 nan 0.000 0.469 344 D N -0.558 119.884 120.400 0.070 0.000 2.737 344 D HA -0.131 4.509 4.640 -0.000 0.000 0.238 344 D C 0.226 176.593 176.300 0.112 0.000 1.157 344 D CA 1.583 55.631 54.000 0.079 0.000 0.694 344 D CB -1.370 39.463 40.800 0.055 0.000 1.021 344 D HN 1.026 nan 8.370 nan 0.000 0.420 345 A N 1.268 124.188 122.820 0.167 0.000 2.303 345 A HA 0.620 4.940 4.320 -0.000 0.000 0.317 345 A C 0.470 178.254 177.584 0.334 0.000 1.149 345 A CA -0.590 51.593 52.037 0.244 0.000 0.822 345 A CB 0.957 20.093 19.000 0.227 0.000 1.131 345 A HN 0.228 nan 8.150 nan 0.000 0.493 346 E N 2.226 122.628 120.200 0.337 0.000 2.241 346 E HA 0.467 4.816 4.350 -0.000 0.000 0.263 346 E C -0.784 175.974 176.600 0.264 0.000 0.882 346 E CA -0.633 55.928 56.400 0.267 0.000 0.769 346 E CB 1.421 31.199 29.700 0.130 0.000 1.185 346 E HN 0.690 nan 8.360 nan 0.000 0.415 347 M N 4.455 124.199 119.600 0.239 0.000 2.228 347 M HA 0.295 4.775 4.480 -0.000 0.000 0.351 347 M C -1.257 174.980 176.300 -0.106 0.000 1.233 347 M CA 0.122 55.349 55.300 -0.122 0.000 1.129 347 M CB 0.418 32.995 32.600 -0.038 0.000 1.604 347 M HN 0.660 nan 8.290 nan 0.000 0.457 348 I N 4.889 125.372 120.570 -0.145 0.000 2.466 348 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 348 I C -0.869 175.232 176.117 -0.027 0.000 1.026 348 I CA -0.647 60.618 61.300 -0.058 0.000 1.078 348 I CB 1.972 39.960 38.000 -0.019 0.000 1.249 348 I HN 0.636 nan 8.210 nan 0.000 0.429 349 Q N 5.637 125.415 119.800 -0.038 0.000 2.320 349 Q HA 0.240 4.580 4.340 -0.000 0.000 0.268 349 Q C -1.219 174.775 176.000 -0.009 0.000 1.023 349 Q CA -0.624 55.169 55.803 -0.016 0.000 0.744 349 Q CB 1.971 30.665 28.738 -0.074 0.000 1.246 349 Q HN 0.585 nan 8.270 nan 0.000 0.462 350 D N 1.987 122.392 120.400 0.009 0.000 2.716 350 D HA -0.186 4.454 4.640 -0.000 0.000 0.239 350 D C 0.724 177.024 176.300 -0.000 0.000 1.125 350 D CA 1.436 55.438 54.000 0.005 0.000 0.681 350 D CB -0.885 39.915 40.800 0.000 0.000 1.070 350 D HN 1.146 nan 8.370 nan 0.000 0.432 351 G N 0.090 108.891 108.800 0.001 0.000 2.162 351 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 351 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 351 G C 0.028 174.926 174.900 -0.003 0.000 0.976 351 G CA 0.773 45.873 45.100 0.001 0.000 0.655 351 G HN 0.518 nan 8.290 nan 0.000 0.533 352 E N -0.635 119.559 120.200 -0.010 0.000 2.292 352 E HA 0.469 4.819 4.350 -0.000 0.000 0.272 352 E C -0.092 176.495 176.600 -0.022 0.000 0.881 352 E CA -1.052 55.339 56.400 -0.014 0.000 0.754 352 E CB 2.710 32.399 29.700 -0.018 0.000 1.201 352 E HN 0.085 nan 8.360 nan 0.000 0.425 353 V N 3.136 123.040 119.914 -0.016 0.000 2.540 353 V HA -0.048 4.072 4.120 -0.000 0.000 0.297 353 V C 1.142 177.214 176.094 -0.037 0.000 1.024 353 V CA 0.449 62.739 62.300 -0.017 0.000 1.105 353 V CB 0.592 32.413 31.823 -0.003 0.000 0.938 353 V HN 0.677 nan 8.190 nan 0.000 0.482 354 V N 1.564 121.445 119.914 -0.054 0.000 3.605 354 V HA 0.519 4.639 4.120 -0.000 0.000 0.284 354 V C 0.336 176.382 176.094 -0.079 0.000 1.386 354 V CA 0.253 62.508 62.300 -0.074 0.000 1.053 354 V CB -0.239 31.518 31.823 -0.110 0.000 0.857 354 V HN 0.778 nan 8.190 nan 0.000 0.436 355 K N 0.167 120.527 120.400 -0.066 0.000 2.639 355 K HA 0.605 4.925 4.320 -0.000 0.000 0.279 355 K C -1.467 175.048 176.600 -0.141 0.000 0.976 355 K CA -0.588 55.616 56.287 -0.139 0.000 0.861 355 K CB 2.299 34.706 32.500 -0.155 0.000 1.436 355 K HN 0.245 nan 8.250 nan 0.000 0.400 356 R N 2.140 122.448 120.500 -0.320 0.000 2.575 356 R HA 0.421 4.761 4.340 -0.000 0.000 0.293 356 R C -1.497 174.568 176.300 -0.391 0.000 0.983 356 R CA -0.859 55.126 56.100 -0.191 0.000 0.887 356 R CB 1.444 31.698 30.300 -0.077 0.000 1.184 356 R HN 0.418 nan 8.270 nan 0.000 0.445 357 Y N -0.479 119.871 120.300 0.084 0.000 2.376 357 Y HA 0.296 4.848 4.550 0.003 0.000 0.340 357 Y C 1.348 177.269 175.900 0.036 0.000 0.965 357 Y CA -0.790 57.343 58.100 0.056 0.000 1.078 357 Y CB 2.000 40.493 38.460 0.055 0.000 1.193 357 Y HN 0.851 nan 8.280 nan 0.000 0.452 358 G N 1.889 110.776 108.800 0.145 0.000 2.422 358 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 358 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 358 G C 0.171 175.124 174.900 0.088 0.000 1.146 358 G CA 0.718 45.872 45.100 0.089 0.000 0.769 358 G HN 0.457 nan 8.290 nan 0.000 0.547 359 K N -1.072 119.388 120.400 0.101 0.000 2.557 359 K HA 0.601 4.921 4.320 -0.000 0.000 0.261 359 K C -2.204 174.406 176.600 0.017 0.000 0.932 359 K CA -0.794 55.520 56.287 0.047 0.000 0.829 359 K CB 2.020 34.534 32.500 0.024 0.000 1.358 359 K HN 0.039 nan 8.250 nan 0.000 0.430 360 I N 3.390 123.916 120.570 -0.073 0.000 2.722 360 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 360 I C -1.616 174.376 176.117 -0.208 0.000 1.267 360 I CA -0.898 60.283 61.300 -0.197 0.000 1.036 360 I CB 2.028 39.764 38.000 -0.441 0.000 1.281 360 I HN 0.348 nan 8.210 nan 0.000 0.423 361 V N 8.050 127.856 119.914 -0.181 0.000 2.370 361 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 361 V C 0.034 176.019 176.094 -0.182 0.000 1.029 361 V CA -0.286 61.928 62.300 -0.143 0.000 0.870 361 V CB 1.307 33.078 31.823 -0.086 0.000 0.984 361 V HN 0.425 nan 8.190 nan 0.000 0.451 362 I N 5.325 125.786 120.570 -0.182 0.000 2.362 362 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 362 I C 0.538 176.603 176.117 -0.086 0.000 0.994 362 I CA -0.609 60.585 61.300 -0.177 0.000 1.158 362 I CB 1.291 39.151 38.000 -0.233 0.000 1.315 362 I HN 0.455 nan 8.210 nan 0.000 0.451 363 R N 4.163 124.625 120.500 -0.064 0.000 2.446 363 R HA 0.061 4.401 4.340 -0.000 0.000 0.314 363 R C 1.438 177.726 176.300 -0.019 0.000 1.003 363 R CA 0.116 56.194 56.100 -0.037 0.000 1.018 363 R CB 0.496 30.773 30.300 -0.039 0.000 0.945 363 R HN 0.959 nan 8.270 nan 0.000 0.419 364 G N 2.353 111.158 108.800 0.008 0.000 2.532 364 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.222 364 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.222 364 G C 1.036 175.944 174.900 0.014 0.000 1.102 364 G CA 0.813 45.928 45.100 0.025 0.000 0.742 364 G HN 0.637 nan 8.290 nan 0.000 0.577 365 D N 0.757 121.158 120.400 0.002 0.000 2.309 365 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 365 D C 1.671 177.963 176.300 -0.013 0.000 0.968 365 D CA 0.653 54.650 54.000 -0.004 0.000 0.882 365 D CB -0.222 40.568 40.800 -0.017 0.000 0.918 365 D HN 0.312 nan 8.370 nan 0.000 0.503 366 N N -0.345 118.344 118.700 -0.019 0.000 2.214 366 N HA 0.048 4.788 4.740 -0.000 0.000 0.214 366 N C -0.516 174.969 175.510 -0.041 0.000 1.132 366 N CA -0.066 52.963 53.050 -0.034 0.000 0.856 366 N CB 1.741 40.206 38.487 -0.037 0.000 1.020 366 N HN 0.026 nan 8.380 nan 0.000 0.509 367 V N 2.113 122.013 119.914 -0.024 0.000 2.465 367 V HA 0.112 4.232 4.120 -0.000 0.000 0.279 367 V C 1.230 177.311 176.094 -0.022 0.000 1.045 367 V CA -0.384 61.904 62.300 -0.020 0.000 0.938 367 V CB 1.931 33.750 31.823 -0.006 0.000 0.986 367 V HN 0.066 nan 8.190 nan 0.000 0.467 368 L N 5.026 126.232 121.223 -0.027 0.000 2.200 368 L HA 0.723 5.063 4.340 -0.000 0.000 0.200 368 L C 0.678 177.538 176.870 -0.016 0.000 1.072 368 L CA 1.685 56.510 54.840 -0.024 0.000 0.787 368 L CB 0.036 42.075 42.059 -0.033 0.000 0.957 368 L HN 0.771 nan 8.230 nan 0.000 0.459 369 A N -1.029 121.784 122.820 -0.013 0.000 2.586 369 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 369 A C -1.540 176.042 177.584 -0.004 0.000 1.062 369 A CA -0.477 51.554 52.037 -0.010 0.000 0.666 369 A CB 0.611 19.605 19.000 -0.010 0.000 1.281 369 A HN 0.055 nan 8.150 nan 0.000 0.421 370 I N 0.528 121.094 120.570 -0.007 0.000 2.582 370 I HA 0.596 4.766 4.170 -0.000 0.000 0.292 370 I C -0.220 175.892 176.117 -0.007 0.000 1.066 370 I CA -0.575 60.722 61.300 -0.004 0.000 1.053 370 I CB 2.342 40.333 38.000 -0.015 0.000 1.241 370 I HN 0.511 nan 8.210 nan 0.000 0.421 371 S N 6.126 121.827 115.700 0.002 0.000 2.594 371 S HA 0.595 5.064 4.470 -0.000 0.000 0.296 371 S C -2.753 171.848 174.600 0.002 0.000 1.124 371 S CA -1.449 56.751 58.200 -0.000 0.000 1.011 371 S CB 1.745 64.947 63.200 0.004 0.000 1.016 371 S HN 0.196 nan 8.310 nan 0.000 0.485 372 P HA 0.218 nan 4.420 nan 0.000 0.282 372 P C -0.040 177.262 177.300 0.003 0.000 1.274 372 P CA -0.212 62.886 63.100 -0.003 0.000 0.770 372 P CB 0.795 32.490 31.700 -0.009 0.000 0.867 373 T N 0.000 114.559 114.554 0.009 0.000 0.000 373 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 373 T CA 0.000 62.106 62.100 0.011 0.000 0.000 373 T CB 0.000 68.878 68.868 0.017 0.000 0.000 373 T HN 0.000 nan 8.240 nan 0.000 0.000