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 2i0l_1_B DATA FIRST_RESID 318 DATA SEQUENCE EIKLIKGPKG LGFSIAGGVG NQHIPGDNSI YVTKIIEGGA AHKDGKLQIG DATA SEQUENCE DKLLAVNSVC LEEVTHEEAV TALKNTSDFV YLK 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 318 E HA 0.000 nan 4.350 nan 0.000 0.291 318 E C 0.000 176.645 176.600 0.075 0.000 1.382 318 E CA 0.000 56.420 56.400 0.034 0.000 0.976 318 E CB 0.000 29.710 29.700 0.017 0.000 0.812 319 I N 4.092 124.712 120.570 0.084 0.000 2.312 319 I HA 0.279 4.465 4.170 0.027 0.000 0.291 319 I C -0.293 175.910 176.117 0.145 0.000 1.031 319 I CA -0.581 60.775 61.300 0.093 0.000 1.293 319 I CB 0.718 38.752 38.000 0.057 0.000 1.403 319 I HN 0.301 nan 8.210 nan 0.000 0.484 320 K N 7.460 127.941 120.400 0.134 0.000 2.265 320 K HA 0.713 5.050 4.320 0.027 0.000 0.267 320 K C -0.825 175.823 176.600 0.079 0.000 0.994 320 K CA -0.295 56.062 56.287 0.117 0.000 0.860 320 K CB 1.897 34.471 32.500 0.124 0.000 1.099 320 K HN 0.479 nan 8.250 nan 0.000 0.448 321 L N 3.104 124.362 121.223 0.058 0.000 2.301 321 L HA 0.591 4.948 4.340 0.027 0.000 0.264 321 L C -0.536 176.322 176.870 -0.020 0.000 1.016 321 L CA -1.185 53.678 54.840 0.039 0.000 0.821 321 L CB 1.713 43.807 42.059 0.059 0.000 1.346 321 L HN 0.511 nan 8.230 nan 0.000 0.429 322 I N 1.667 122.190 120.570 -0.077 0.000 2.405 322 I HA 0.224 4.410 4.170 0.027 0.000 0.280 322 I C 0.081 176.089 176.117 -0.181 0.000 1.027 322 I CA -0.555 60.604 61.300 -0.235 0.000 1.161 322 I CB 1.369 39.228 38.000 -0.236 0.000 1.300 322 I HN 0.509 nan 8.210 nan 0.000 0.463 323 K N 3.822 124.103 120.400 -0.198 0.000 2.569 323 K HA 0.072 4.408 4.320 0.027 0.000 0.280 323 K C 0.521 177.041 176.600 -0.134 0.000 0.984 323 K CA 0.273 56.474 56.287 -0.144 0.000 1.064 323 K CB 0.568 32.980 32.500 -0.148 0.000 0.866 323 K HN 0.776 nan 8.250 nan 0.000 0.492 324 G N 3.862 112.603 108.800 -0.099 0.000 2.522 324 G HA2 0.241 4.217 3.960 0.027 0.000 0.304 324 G HA3 0.241 4.217 3.960 0.027 0.000 0.304 324 G C -1.859 172.994 174.900 -0.078 0.000 1.210 324 G CA -1.260 43.792 45.100 -0.081 0.000 0.960 324 G HN 0.480 nan 8.290 nan 0.000 0.497 325 P HA -0.058 nan 4.420 nan 0.000 0.216 325 P C 1.392 178.658 177.300 -0.057 0.000 1.153 325 P CA 1.325 64.391 63.100 -0.056 0.000 0.858 325 P CB 0.236 31.910 31.700 -0.043 0.000 0.789 326 K N -1.147 119.220 120.400 -0.056 0.000 2.417 326 K HA 0.324 4.661 4.320 0.027 0.000 0.196 326 K C 0.961 177.510 176.600 -0.084 0.000 1.023 326 K CA 0.366 56.617 56.287 -0.060 0.000 1.122 326 K CB 0.161 32.631 32.500 -0.049 0.000 0.850 326 K HN 0.206 nan 8.250 nan 0.000 0.521 327 G N 0.569 109.312 108.800 -0.095 0.000 2.337 327 G HA2 -0.230 3.746 3.960 0.027 0.000 0.197 327 G HA3 -0.230 3.746 3.960 0.027 0.000 0.197 327 G C 0.190 175.004 174.900 -0.143 0.000 1.238 327 G CA -0.734 44.289 45.100 -0.129 0.000 1.119 327 G HN 0.044 nan 8.290 nan 0.000 0.514 328 L N 1.372 122.460 121.223 -0.224 0.000 2.270 328 L HA 0.386 4.742 4.340 0.027 0.000 0.210 328 L C 2.240 179.021 176.870 -0.147 0.000 1.104 328 L CA 1.291 56.003 54.840 -0.213 0.000 0.804 328 L CB -0.406 41.422 42.059 -0.385 0.000 0.937 328 L HN 2.210 nan 8.230 nan 0.000 0.450 329 G N 0.589 109.265 108.800 -0.207 0.000 2.140 329 G HA2 -0.260 3.716 3.960 0.027 0.000 0.211 329 G HA3 -0.260 3.716 3.960 0.027 0.000 0.211 329 G C -0.121 174.816 174.900 0.062 0.000 1.013 329 G CA 0.104 45.172 45.100 -0.052 0.000 0.705 329 G HN 0.333 nan 8.290 nan 0.000 0.508 330 F N -1.555 118.394 119.950 -0.003 0.000 2.685 330 F HA 0.897 5.440 4.527 0.027 0.000 0.315 330 F C -0.282 175.517 175.800 -0.001 0.000 1.126 330 F CA -1.378 56.621 58.000 -0.001 0.000 0.950 330 F CB 0.894 39.897 39.000 0.005 0.000 1.360 330 F HN 0.130 nan 8.300 nan 0.000 0.469 331 S N 1.282 117.182 115.700 0.334 0.000 2.536 331 S HA 0.842 5.328 4.470 0.027 0.000 0.298 331 S C -0.798 173.964 174.600 0.270 0.000 1.083 331 S CA -0.711 57.613 58.200 0.206 0.000 0.995 331 S CB 1.792 65.060 63.200 0.113 0.000 1.058 331 S HN 0.851 nan 8.310 nan 0.000 0.488 332 I N -0.680 120.019 120.570 0.215 0.000 2.785 332 I HA 1.015 5.201 4.170 0.027 0.000 0.302 332 I C -0.585 175.671 176.117 0.231 0.000 1.069 332 I CA -1.072 60.341 61.300 0.187 0.000 1.045 332 I CB 1.829 39.926 38.000 0.163 0.000 1.236 332 I HN 0.684 nan 8.210 nan 0.000 0.429 333 A N 3.110 126.004 122.820 0.123 0.000 2.485 333 A HA 1.040 5.376 4.320 0.027 0.000 0.292 333 A C 0.059 177.707 177.584 0.107 0.000 1.147 333 A CA -0.306 51.772 52.037 0.070 0.000 0.750 333 A CB 0.978 19.852 19.000 -0.211 0.000 1.331 333 A HN 2.141 nan 8.150 nan 0.000 0.419 334 G N -1.284 107.600 108.800 0.140 0.000 2.526 334 G HA2 0.607 4.583 3.960 0.027 0.000 0.250 334 G HA3 0.607 4.583 3.960 0.027 0.000 0.250 334 G C 0.922 175.963 174.900 0.235 0.000 1.289 334 G CA 0.581 45.812 45.100 0.219 0.000 0.947 334 G HN 3.121 nan 8.290 nan 0.000 0.517 335 G N -2.817 106.091 108.800 0.179 0.000 2.650 335 G HA2 0.347 4.323 3.960 0.027 0.000 0.686 335 G HA3 0.347 4.323 3.960 0.027 0.000 0.686 335 G C -0.150 174.817 174.900 0.112 0.000 1.205 335 G CA 0.241 45.428 45.100 0.145 0.000 0.781 335 G HN 2.014 nan 8.290 nan 0.000 0.648 336 V N 1.921 121.885 119.914 0.083 0.000 2.452 336 V HA 0.375 4.511 4.120 0.027 0.000 0.286 336 V C 1.882 178.013 176.094 0.062 0.000 0.995 336 V CA 2.151 64.489 62.300 0.063 0.000 1.116 336 V CB 0.186 32.038 31.823 0.048 0.000 0.954 336 V HN 2.777 nan 8.190 nan 0.000 0.473 337 G N 4.449 113.280 108.800 0.052 0.000 2.159 337 G HA2 -0.237 3.740 3.960 0.027 0.000 0.227 337 G HA3 -0.237 3.740 3.960 0.027 0.000 0.227 337 G C 0.096 175.015 174.900 0.032 0.000 0.986 337 G CA 0.182 45.306 45.100 0.040 0.000 0.651 337 G HN 1.043 nan 8.290 nan 0.000 0.523 338 N N -0.034 118.690 118.700 0.041 0.000 2.609 338 N HA 0.144 4.900 4.740 0.027 0.000 0.251 338 N C 0.041 175.587 175.510 0.060 0.000 1.526 338 N CA -0.164 52.897 53.050 0.018 0.000 0.931 338 N CB 0.195 38.658 38.487 -0.041 0.000 1.460 338 N HN 0.468 nan 8.380 nan 0.000 0.526 339 Q N 0.290 120.135 119.800 0.074 0.000 2.286 339 Q HA -0.037 4.320 4.340 0.027 0.000 0.290 339 Q C 0.424 176.508 176.000 0.140 0.000 1.049 339 Q CA 0.298 56.169 55.803 0.112 0.000 0.923 339 Q CB 0.799 29.584 28.738 0.079 0.000 1.183 339 Q HN 0.460 nan 8.270 nan 0.000 0.383 340 H N 2.011 121.118 119.070 0.062 0.000 2.403 340 H HA 0.086 4.659 4.556 0.028 0.000 0.298 340 H C -0.309 174.992 175.328 -0.046 0.000 1.059 340 H CA 1.022 57.073 56.048 0.005 0.000 1.363 340 H CB 0.515 30.283 29.762 0.010 0.000 1.410 340 H HN 0.428 nan 8.280 nan 0.000 0.528 341 I N 0.924 121.507 120.570 0.022 0.000 2.498 341 I HA 0.278 4.465 4.170 0.027 0.000 0.290 341 I C -2.375 173.745 176.117 0.004 0.000 1.032 341 I CA -2.764 58.505 61.300 -0.052 0.000 1.073 341 I CB 1.966 39.936 38.000 -0.049 0.000 1.251 341 I HN -0.083 nan 8.210 nan 0.000 0.426 342 P HA 0.136 nan 4.420 nan 0.000 0.255 342 P C 0.806 178.115 177.300 0.016 0.000 1.173 342 P CA 0.902 64.003 63.100 0.001 0.000 0.780 342 P CB 0.188 31.881 31.700 -0.013 0.000 0.758 343 G N 2.195 111.012 108.800 0.029 0.000 2.179 343 G HA2 -0.180 3.796 3.960 0.027 0.000 0.220 343 G HA3 -0.180 3.796 3.960 0.027 0.000 0.220 343 G C -0.127 174.805 174.900 0.053 0.000 0.990 343 G CA -0.224 44.896 45.100 0.034 0.000 0.646 343 G HN 0.585 nan 8.290 nan 0.000 0.517 344 D N 0.149 120.594 120.400 0.076 0.000 2.391 344 D HA 0.512 5.169 4.640 0.027 0.000 0.245 344 D C 0.753 177.134 176.300 0.135 0.000 1.069 344 D CA -0.770 53.300 54.000 0.115 0.000 0.831 344 D CB 0.604 41.503 40.800 0.166 0.000 1.204 344 D HN -0.025 nan 8.370 nan 0.000 0.503 345 N N 1.449 120.215 118.700 0.109 0.000 2.280 345 N HA 0.030 4.786 4.740 0.027 0.000 0.192 345 N C -0.005 175.561 175.510 0.093 0.000 1.109 345 N CA -0.089 53.020 53.050 0.099 0.000 0.855 345 N CB 0.437 38.962 38.487 0.063 0.000 0.974 345 N HN 0.248 nan 8.380 nan 0.000 0.482 346 S N 1.023 116.779 115.700 0.092 0.000 2.572 346 S HA 0.118 4.604 4.470 0.027 0.000 0.267 346 S C 0.499 175.061 174.600 -0.063 0.000 1.361 346 S CA 0.057 58.226 58.200 -0.052 0.000 1.009 346 S CB 0.884 63.955 63.200 -0.215 0.000 0.888 346 S HN 0.068 nan 8.310 nan 0.000 0.553 347 I N 2.171 122.616 120.570 -0.208 0.000 2.354 347 I HA 0.346 4.532 4.170 0.027 0.000 0.292 347 I C -0.813 175.127 176.117 -0.294 0.000 0.989 347 I CA -0.318 60.913 61.300 -0.115 0.000 1.188 347 I CB 0.525 38.480 38.000 -0.075 0.000 1.342 347 I HN 0.553 nan 8.210 nan 0.000 0.457 348 Y N 4.303 124.556 120.300 -0.080 0.000 2.429 348 Y HA 0.401 4.968 4.550 0.028 0.000 0.342 348 Y C 0.294 176.121 175.900 -0.123 0.000 1.004 348 Y CA -0.981 57.051 58.100 -0.114 0.000 1.075 348 Y CB 1.919 40.290 38.460 -0.150 0.000 1.214 348 Y HN 0.177 nan 8.280 nan 0.000 0.455 349 V N 2.416 122.352 119.914 0.038 0.000 2.370 349 V HA 0.048 4.184 4.120 0.027 0.000 0.257 349 V C 0.741 176.861 176.094 0.043 0.000 1.064 349 V CA 0.175 62.467 62.300 -0.013 0.000 0.975 349 V CB 0.003 31.732 31.823 -0.156 0.000 1.067 349 V HN 1.031 nan 8.190 nan 0.000 0.485 350 T N 0.936 115.519 114.554 0.049 0.000 3.107 350 T HA 0.247 4.613 4.350 0.027 0.000 0.249 350 T C 0.302 175.039 174.700 0.063 0.000 1.096 350 T CA -0.125 62.004 62.100 0.048 0.000 1.012 350 T CB 0.074 68.957 68.868 0.024 0.000 0.977 350 T HN 0.575 nan 8.240 nan 0.000 0.527 351 K N 0.379 120.827 120.400 0.081 0.000 2.610 351 K HA 0.514 4.851 4.320 0.027 0.000 0.267 351 K C -2.248 174.419 176.600 0.111 0.000 0.943 351 K CA -0.793 55.538 56.287 0.074 0.000 0.862 351 K CB 1.578 34.116 32.500 0.063 0.000 1.376 351 K HN 0.168 nan 8.250 nan 0.000 0.412 352 I N 5.146 125.752 120.570 0.061 0.000 2.466 352 I HA 0.353 4.540 4.170 0.027 0.000 0.289 352 I C -0.126 175.980 176.117 -0.018 0.000 1.026 352 I CA -0.991 60.351 61.300 0.070 0.000 1.078 352 I CB 1.761 39.789 38.000 0.046 0.000 1.249 352 I HN 0.503 nan 8.210 nan 0.000 0.429 353 I N 5.778 126.355 120.570 0.012 0.000 2.471 353 I HA 0.058 4.245 4.170 0.027 0.000 0.286 353 I C 0.609 176.677 176.117 -0.081 0.000 1.079 353 I CA -0.216 61.066 61.300 -0.030 0.000 1.398 353 I CB 0.196 38.195 38.000 -0.001 0.000 1.403 353 I HN 0.520 nan 8.210 nan 0.000 0.530 354 E N 5.294 125.405 120.200 -0.149 0.000 2.480 354 E HA 0.091 4.457 4.350 0.027 0.000 0.258 354 E C 1.138 177.798 176.600 0.100 0.000 0.984 354 E CA 0.762 57.062 56.400 -0.166 0.000 0.930 354 E CB 0.375 30.015 29.700 -0.099 0.000 0.936 354 E HN 0.978 nan 8.360 nan 0.000 0.466 355 G N 2.859 111.894 108.800 0.391 0.000 2.284 355 G HA2 -0.295 3.681 3.960 0.027 0.000 0.247 355 G HA3 -0.295 3.681 3.960 0.027 0.000 0.247 355 G C 0.716 175.702 174.900 0.143 0.000 1.012 355 G CA -0.186 45.046 45.100 0.220 0.000 0.618 355 G HN 0.840 nan 8.290 nan 0.000 0.521 356 G N -0.144 108.737 108.800 0.135 0.000 2.690 356 G HA2 0.529 4.505 3.960 0.027 0.000 0.239 356 G HA3 0.529 4.505 3.960 0.027 0.000 0.239 356 G C 1.442 176.404 174.900 0.102 0.000 1.233 356 G CA 1.250 46.402 45.100 0.088 0.000 0.847 356 G HN 1.420 nan 8.290 nan 0.000 0.588 357 A N 1.287 124.142 122.820 0.058 0.000 1.884 357 A HA -0.037 4.299 4.320 0.027 0.000 0.219 357 A C 2.865 180.505 177.584 0.092 0.000 1.197 357 A CA 3.188 55.255 52.037 0.050 0.000 0.637 357 A CB -1.102 17.909 19.000 0.018 0.000 0.827 357 A HN 1.569 nan 8.150 nan 0.000 0.450 358 A N -1.219 121.689 122.820 0.147 0.000 1.873 358 A HA -0.245 4.091 4.320 0.027 0.000 0.218 358 A C 2.095 179.782 177.584 0.172 0.000 1.193 358 A CA 2.426 54.572 52.037 0.181 0.000 0.629 358 A CB -1.030 18.144 19.000 0.289 0.000 0.826 358 A HN 0.777 nan 8.150 nan 0.000 0.447 359 H N 0.090 119.200 119.070 0.066 0.000 2.267 359 H HA -0.096 4.476 4.556 0.027 0.000 0.297 359 H C 2.025 177.372 175.328 0.032 0.000 1.080 359 H CA 2.156 58.231 56.048 0.044 0.000 1.278 359 H CB -0.116 29.670 29.762 0.039 0.000 1.365 359 H HN 0.281 nan 8.280 nan 0.000 0.489 360 K N -0.033 120.378 120.400 0.018 0.000 2.089 360 K HA -0.204 4.132 4.320 0.027 0.000 0.210 360 K C 2.092 178.665 176.600 -0.045 0.000 1.048 360 K CA 1.918 58.167 56.287 -0.064 0.000 0.926 360 K CB -0.526 31.969 32.500 -0.008 0.000 0.714 360 K HN 0.533 nan 8.250 nan 0.000 0.448 361 D N -1.717 118.687 120.400 0.007 0.000 2.123 361 D HA -0.100 4.557 4.640 0.027 0.000 0.200 361 D C 1.303 177.607 176.300 0.006 0.000 0.976 361 D CA 2.130 56.138 54.000 0.014 0.000 0.831 361 D CB 0.123 40.947 40.800 0.040 0.000 0.974 361 D HN 0.327 nan 8.370 nan 0.000 0.469 362 G N 0.131 108.942 108.800 0.018 0.000 2.320 362 G HA2 -0.427 3.549 3.960 0.027 0.000 0.242 362 G HA3 -0.427 3.549 3.960 0.027 0.000 0.242 362 G C 1.335 176.252 174.900 0.028 0.000 1.033 362 G CA 0.630 45.741 45.100 0.019 0.000 0.620 362 G HN 0.424 nan 8.290 nan 0.000 0.517 363 K N -0.374 120.040 120.400 0.023 0.000 2.103 363 K HA 0.089 4.426 4.320 0.027 0.000 0.207 363 K C 1.283 177.886 176.600 0.006 0.000 1.048 363 K CA 1.004 57.301 56.287 0.016 0.000 0.930 363 K CB -0.012 32.498 32.500 0.018 0.000 0.716 363 K HN 0.425 nan 8.250 nan 0.000 0.444 364 L N 1.708 122.932 121.223 0.001 0.000 2.349 364 L HA 0.049 4.405 4.340 0.027 0.000 0.275 364 L C -0.568 176.291 176.870 -0.017 0.000 1.115 364 L CA 0.384 55.199 54.840 -0.041 0.000 0.820 364 L CB 0.823 42.823 42.059 -0.098 0.000 1.135 364 L HN 0.033 nan 8.230 nan 0.000 0.445 365 Q N 4.069 123.851 119.800 -0.031 0.000 2.413 365 Q HA 0.416 4.773 4.340 0.027 0.000 0.276 365 Q C -0.818 175.178 176.000 -0.006 0.000 1.099 365 Q CA -1.062 54.741 55.803 -0.000 0.000 0.814 365 Q CB 2.329 31.075 28.738 0.014 0.000 1.379 365 Q HN 0.575 nan 8.270 nan 0.000 0.436 366 I N 0.898 121.477 120.570 0.016 0.000 2.775 366 I HA 0.036 4.222 4.170 0.027 0.000 0.290 366 I C 1.386 177.530 176.117 0.044 0.000 1.203 366 I CA 1.889 63.205 61.300 0.026 0.000 1.433 366 I CB 0.129 38.147 38.000 0.030 0.000 1.354 366 I HN 0.992 nan 8.210 nan 0.000 0.579 367 G N 3.362 112.207 108.800 0.075 0.000 2.195 367 G HA2 -0.238 3.738 3.960 0.027 0.000 0.246 367 G HA3 -0.238 3.738 3.960 0.027 0.000 0.246 367 G C -0.027 174.987 174.900 0.191 0.000 0.984 367 G CA -0.174 45.002 45.100 0.126 0.000 0.633 367 G HN 0.601 nan 8.290 nan 0.000 0.525 368 D N 1.216 121.671 120.400 0.092 0.000 2.362 368 D HA 0.568 5.224 4.640 0.027 0.000 0.242 368 D C 0.665 176.949 176.300 -0.027 0.000 1.132 368 D CA 1.131 55.148 54.000 0.028 0.000 0.907 368 D CB 0.722 41.487 40.800 -0.058 0.000 1.195 368 D HN 0.696 nan 8.370 nan 0.000 0.429 369 K N 1.812 122.125 120.400 -0.145 0.000 2.316 369 K HA 0.360 4.696 4.320 0.027 0.000 0.267 369 K C -0.206 176.244 176.600 -0.251 0.000 1.025 369 K CA -0.569 55.487 56.287 -0.386 0.000 0.896 369 K CB 0.149 32.363 32.500 -0.477 0.000 1.124 369 K HN 0.503 nan 8.250 nan 0.000 0.451 370 L N 3.992 125.071 121.223 -0.241 0.000 2.433 370 L HA 0.164 4.520 4.340 0.027 0.000 0.275 370 L C 1.138 177.932 176.870 -0.127 0.000 1.128 370 L CA -0.115 54.626 54.840 -0.165 0.000 0.875 370 L CB 0.615 42.592 42.059 -0.136 0.000 1.171 370 L HN 0.782 nan 8.230 nan 0.000 0.463 371 L N 4.350 125.518 121.223 -0.092 0.000 2.249 371 L HA 0.326 4.683 4.340 0.027 0.000 0.207 371 L C 0.655 177.501 176.870 -0.040 0.000 1.090 371 L CA 0.213 55.013 54.840 -0.067 0.000 0.802 371 L CB -0.147 41.878 42.059 -0.056 0.000 0.947 371 L HN 0.721 nan 8.230 nan 0.000 0.453 372 A N -0.629 122.178 122.820 -0.022 0.000 2.590 372 A HA 0.588 4.924 4.320 0.027 0.000 0.296 372 A C -1.444 176.160 177.584 0.033 0.000 1.050 372 A CA -0.426 51.612 52.037 0.001 0.000 0.697 372 A CB 1.177 20.175 19.000 -0.002 0.000 1.277 372 A HN -0.220 nan 8.150 nan 0.000 0.411 373 V N 3.026 122.968 119.914 0.047 0.000 2.555 373 V HA 0.435 4.571 4.120 0.027 0.000 0.302 373 V C 1.161 177.307 176.094 0.088 0.000 1.038 373 V CA -0.137 62.210 62.300 0.079 0.000 0.887 373 V CB 1.467 33.335 31.823 0.075 0.000 0.991 373 V HN 1.104 nan 8.190 nan 0.000 0.434 374 N N 2.871 121.654 118.700 0.138 0.000 2.757 374 N HA -0.286 4.471 4.740 0.027 0.000 0.164 374 N C 1.091 176.683 175.510 0.137 0.000 0.240 374 N CA 2.676 55.834 53.050 0.182 0.000 1.823 374 N CB -0.845 37.718 38.487 0.127 0.000 1.236 374 N HN 1.070 nan 8.380 nan 0.000 0.414 375 S N -1.847 113.902 115.700 0.082 0.000 3.093 375 S HA 0.614 5.100 4.470 0.027 0.000 0.251 375 S C -0.076 174.541 174.600 0.028 0.000 0.905 375 S CA 0.114 58.342 58.200 0.046 0.000 1.124 375 S CB 0.262 63.488 63.200 0.043 0.000 1.124 375 S HN 0.676 nan 8.310 nan 0.000 0.574 376 V N 1.104 121.036 119.914 0.030 0.000 2.325 376 V HA 0.630 4.766 4.120 0.027 0.000 0.280 376 V C 0.700 176.800 176.094 0.010 0.000 1.016 376 V CA -1.307 61.003 62.300 0.017 0.000 0.818 376 V CB 0.145 31.978 31.823 0.017 0.000 1.019 376 V HN 0.608 nan 8.190 nan 0.000 0.434 377 C N 4.362 123.663 119.300 0.002 0.000 2.494 377 C HA 0.220 4.697 4.460 0.027 0.000 0.399 377 C C 1.504 176.489 174.990 -0.008 0.000 1.388 377 C CA 0.786 59.800 59.018 -0.006 0.000 1.657 377 C CB -0.818 26.916 27.740 -0.010 0.000 2.585 377 C HN 0.816 nan 8.230 nan 0.000 0.601 378 L N 3.728 124.941 121.223 -0.017 0.000 2.910 378 L HA 0.291 4.648 4.340 0.027 0.000 0.252 378 L C 1.284 178.135 176.870 -0.032 0.000 1.195 378 L CA 0.238 55.064 54.840 -0.022 0.000 1.003 378 L CB -0.683 41.359 42.059 -0.028 0.000 1.328 378 L HN 0.895 nan 8.230 nan 0.000 0.540 379 E N 1.408 121.591 120.200 -0.028 0.000 2.105 379 E HA 0.305 4.671 4.350 0.027 0.000 0.285 379 E C 0.100 176.692 176.600 -0.013 0.000 1.055 379 E CA -0.465 55.918 56.400 -0.029 0.000 0.843 379 E CB 0.031 29.715 29.700 -0.027 0.000 1.067 379 E HN 0.306 nan 8.360 nan 0.000 0.398 380 E N -1.080 119.116 120.200 -0.006 0.000 2.554 380 E HA -0.130 4.236 4.350 0.027 0.000 0.186 380 E C -0.193 176.413 176.600 0.011 0.000 1.411 380 E CA 0.973 57.378 56.400 0.008 0.000 0.678 380 E CB -2.960 26.745 29.700 0.008 0.000 1.130 380 E HN 1.412 nan 8.360 nan 0.000 0.393 381 V N -2.374 117.550 119.914 0.017 0.000 3.206 381 V HA 0.838 4.974 4.120 0.027 0.000 0.305 381 V C 0.531 176.647 176.094 0.036 0.000 1.257 381 V CA -0.423 61.889 62.300 0.019 0.000 1.057 381 V CB 2.143 33.970 31.823 0.007 0.000 1.075 381 V HN 0.413 nan 8.190 nan 0.000 0.443 382 T N -2.092 112.486 114.554 0.040 0.000 2.882 382 T HA 0.367 4.734 4.350 0.027 0.000 0.287 382 T C 0.876 175.626 174.700 0.084 0.000 1.014 382 T CA 0.929 63.070 62.100 0.068 0.000 1.049 382 T CB 0.789 69.693 68.868 0.060 0.000 1.001 382 T HN 1.020 nan 8.240 nan 0.000 0.525 383 H N 1.100 120.185 119.070 0.025 0.000 2.289 383 H HA -0.093 4.480 4.556 0.028 0.000 0.296 383 H C 1.926 177.267 175.328 0.021 0.000 1.091 383 H CA 2.613 58.676 56.048 0.026 0.000 1.274 383 H CB -0.200 29.579 29.762 0.028 0.000 1.364 383 H HN 0.857 nan 8.280 nan 0.000 0.490 384 E N 0.336 120.596 120.200 0.100 0.000 2.130 384 E HA -0.187 4.179 4.350 0.027 0.000 0.196 384 E C 2.216 178.810 176.600 -0.009 0.000 0.998 384 E CA 1.669 58.092 56.400 0.038 0.000 0.806 384 E CB -0.088 29.644 29.700 0.053 0.000 0.738 384 E HN 0.665 nan 8.360 nan 0.000 0.459 385 E N 0.142 120.340 120.200 -0.004 0.000 2.047 385 E HA -0.116 4.251 4.350 0.027 0.000 0.191 385 E C 2.155 178.733 176.600 -0.036 0.000 0.987 385 E CA 0.861 57.254 56.400 -0.012 0.000 0.799 385 E CB -0.197 29.503 29.700 0.001 0.000 0.752 385 E HN 0.289 nan 8.360 nan 0.000 0.449 386 A N 1.114 123.897 122.820 -0.062 0.000 1.908 386 A HA -0.176 4.160 4.320 0.027 0.000 0.218 386 A C 2.513 180.033 177.584 -0.107 0.000 1.181 386 A CA 1.390 53.377 52.037 -0.083 0.000 0.627 386 A CB -0.768 18.162 19.000 -0.118 0.000 0.818 386 A HN 0.113 nan 8.150 nan 0.000 0.445 387 V N -0.441 119.374 119.914 -0.164 0.000 2.261 387 V HA -0.236 3.900 4.120 0.027 0.000 0.246 387 V C 2.721 178.773 176.094 -0.070 0.000 1.047 387 V CA 2.502 64.720 62.300 -0.136 0.000 1.015 387 V CB -1.431 30.311 31.823 -0.135 0.000 0.642 387 V HN 0.593 nan 8.190 nan 0.000 0.446 388 T N 0.458 114.983 114.554 -0.049 0.000 2.803 388 T HA -0.192 4.174 4.350 0.027 0.000 0.269 388 T C 1.986 176.672 174.700 -0.022 0.000 1.052 388 T CA 1.637 63.721 62.100 -0.028 0.000 1.136 388 T CB -0.419 68.439 68.868 -0.016 0.000 0.864 388 T HN 0.579 nan 8.240 nan 0.000 0.467 389 A N 1.006 123.813 122.820 -0.021 0.000 1.929 389 A HA 0.120 4.456 4.320 0.027 0.000 0.216 389 A C 2.171 179.754 177.584 -0.002 0.000 1.176 389 A CA 0.970 53.004 52.037 -0.006 0.000 0.628 389 A CB -0.598 18.402 19.000 -0.001 0.000 0.816 389 A HN 0.496 nan 8.150 nan 0.000 0.444 390 L N -1.102 120.113 121.223 -0.014 0.000 2.395 390 L HA -0.006 4.350 4.340 0.027 0.000 0.218 390 L C 2.796 179.638 176.870 -0.047 0.000 1.130 390 L CA 1.057 55.887 54.840 -0.016 0.000 0.826 390 L CB -0.208 41.838 42.059 -0.021 0.000 0.941 390 L HN 0.447 nan 8.230 nan 0.000 0.451 391 K N -0.616 119.758 120.400 -0.043 0.000 2.367 391 K HA 0.078 4.415 4.320 0.027 0.000 0.194 391 K C 1.013 177.596 176.600 -0.029 0.000 1.027 391 K CA 0.457 56.716 56.287 -0.046 0.000 1.075 391 K CB -0.322 32.152 32.500 -0.044 0.000 0.845 391 K HN 0.219 nan 8.250 nan 0.000 0.529 392 N N 1.898 120.585 118.700 -0.021 0.000 2.839 392 N HA 0.075 4.832 4.740 0.027 0.000 0.314 392 N C -0.699 174.810 175.510 -0.002 0.000 1.449 392 N CA 0.287 53.332 53.050 -0.009 0.000 1.050 392 N CB 0.129 38.614 38.487 -0.003 0.000 1.364 392 N HN 0.446 nan 8.380 nan 0.000 0.512 393 T N -2.956 111.592 114.554 -0.010 0.000 2.901 393 T HA 0.763 5.129 4.350 0.027 0.000 0.293 393 T C 0.198 174.890 174.700 -0.013 0.000 1.084 393 T CA -0.712 61.386 62.100 -0.004 0.000 1.008 393 T CB 1.499 70.361 68.868 -0.010 0.000 1.170 393 T HN 0.114 nan 8.240 nan 0.000 0.509 394 S N -0.161 115.536 115.700 -0.005 0.000 2.993 394 S HA 0.440 4.926 4.470 0.027 0.000 0.281 394 S C 0.549 175.117 174.600 -0.053 0.000 1.033 394 S CA -0.667 57.524 58.200 -0.014 0.000 0.950 394 S CB 0.150 63.361 63.200 0.019 0.000 1.349 394 S HN 0.636 nan 8.310 nan 0.000 0.652 395 D N 0.709 121.062 120.400 -0.077 0.000 2.157 395 D HA -0.055 4.601 4.640 0.027 0.000 0.191 395 D C -0.059 175.951 176.300 -0.483 0.000 1.004 395 D CA 1.672 55.495 54.000 -0.294 0.000 0.854 395 D CB -0.349 40.241 40.800 -0.351 0.000 0.936 395 D HN 0.392 nan 8.370 nan 0.000 0.446 396 F N -0.533 119.367 119.950 -0.084 0.000 2.450 396 F HA 0.454 4.976 4.527 -0.008 0.000 0.332 396 F C 0.176 175.879 175.800 -0.163 0.000 1.093 396 F CA -0.919 57.002 58.000 -0.132 0.000 1.003 396 F CB 1.972 40.869 39.000 -0.173 0.000 1.151 396 F HN -0.398 nan 8.300 nan 0.000 0.474 397 V N 2.485 122.388 119.914 -0.018 0.000 2.733 397 V HA 0.336 4.472 4.120 0.027 0.000 0.306 397 V C -1.048 175.010 176.094 -0.060 0.000 1.084 397 V CA -1.355 60.919 62.300 -0.045 0.000 0.905 397 V CB 1.616 33.450 31.823 0.018 0.000 1.010 397 V HN 0.603 nan 8.190 nan 0.000 0.424 398 Y N 3.999 124.348 120.300 0.081 0.000 2.320 398 Y HA 0.738 5.308 4.550 0.034 0.000 0.324 398 Y C 0.147 176.078 175.900 0.052 0.000 1.190 398 Y CA -0.568 57.568 58.100 0.060 0.000 1.215 398 Y CB 1.532 40.016 38.460 0.040 0.000 1.221 398 Y HN 0.414 nan 8.280 nan 0.000 0.486 399 L N 3.046 124.404 121.223 0.225 0.000 2.409 399 L HA 0.331 4.688 4.340 0.027 0.000 0.262 399 L C -0.492 176.417 176.870 0.065 0.000 0.992 399 L CA -1.312 53.601 54.840 0.121 0.000 0.817 399 L CB 2.311 44.424 42.059 0.090 0.000 1.350 399 L HN 0.724 nan 8.230 nan 0.000 0.411 400 K N 0.000 120.414 120.400 0.023 0.000 2.780 400 K HA 0.000 4.336 4.320 0.027 0.000 0.191 400 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 400 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543