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 1nyc_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMYQLQFIN LVYDTTKLTH LEQTNINLFI GNWSNHQLQK SICIRHGDDT DATA SEQUENCE SHNQYHILFI DTAHQRIKFS SFDNEEIIYI LDYDDTQHIL MQTSSKQGIG DATA SEQUENCE TSRPIVYERL V 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.696 3.960 -0.441 0.000 0.244 -1 G C 0.000 174.921 174.900 0.035 0.000 0.946 -1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 0 S N 0.112 115.852 115.700 0.066 0.000 2.579 0 S HA 0.385 4.590 4.470 -0.441 0.000 0.275 0 S C 0.765 175.427 174.600 0.103 0.000 1.345 0 S CA -0.077 58.175 58.200 0.087 0.000 1.031 0 S CB 0.544 63.809 63.200 0.108 0.000 0.892 0 S HN 0.469 nan 8.310 nan 0.000 0.529 1 M N 2.113 121.772 119.600 0.099 0.000 2.250 1 M HA 0.311 4.526 4.480 -0.441 0.000 0.344 1 M C -0.501 175.961 176.300 0.271 0.000 1.150 1 M CA 0.150 55.516 55.300 0.111 0.000 1.147 1 M CB 0.420 33.059 32.600 0.066 0.000 1.498 1 M HN 0.628 nan 8.290 nan 0.000 0.461 2 Y N 0.532 120.822 120.300 -0.015 0.000 2.458 2 Y HA 0.249 4.517 4.550 -0.471 0.000 0.322 2 Y C 0.441 176.332 175.900 -0.015 0.000 1.259 2 Y CA -1.343 56.745 58.100 -0.019 0.000 1.302 2 Y CB 1.264 39.715 38.460 -0.014 0.000 1.314 2 Y HN 0.508 nan 8.280 nan 0.000 0.509 3 Q N 1.508 121.378 119.800 0.117 0.000 2.243 3 Q HA 0.479 4.555 4.340 -0.441 0.000 0.252 3 Q C -1.692 174.331 176.000 0.039 0.000 0.909 3 Q CA -0.905 54.931 55.803 0.055 0.000 0.922 3 Q CB 1.983 30.732 28.738 0.017 0.000 1.215 3 Q HN 0.421 nan 8.270 nan 0.000 0.427 4 L N 2.170 123.373 121.223 -0.034 0.000 2.325 4 L HA 0.340 4.416 4.340 -0.441 0.000 0.281 4 L C -1.045 175.635 176.870 -0.317 0.000 1.004 4 L CA -0.269 54.463 54.840 -0.179 0.000 0.823 4 L CB 1.914 43.823 42.059 -0.250 0.000 1.236 4 L HN 0.868 nan 8.230 nan 0.000 0.415 5 Q N 4.015 123.637 119.800 -0.296 0.000 2.293 5 Q HA 0.472 4.548 4.340 -0.441 0.000 0.261 5 Q C -1.605 174.165 176.000 -0.382 0.000 0.960 5 Q CA -0.541 55.121 55.803 -0.236 0.000 0.882 5 Q CB 1.101 29.790 28.738 -0.082 0.000 1.275 5 Q HN 0.621 nan 8.270 nan 0.000 0.445 6 F N 3.933 123.912 119.950 0.047 0.000 2.404 6 F HA 0.437 5.010 4.527 0.077 0.000 0.345 6 F C 0.074 175.884 175.800 0.016 0.000 1.110 6 F CA -0.633 57.388 58.000 0.034 0.000 1.130 6 F CB 0.991 40.026 39.000 0.059 0.000 1.129 6 F HN 0.396 nan 8.300 nan 0.000 0.500 7 I N 4.036 124.645 120.570 0.065 0.000 2.437 7 I HA 0.229 4.134 4.170 -0.441 0.000 0.279 7 I C -0.799 175.293 176.117 -0.041 0.000 1.028 7 I CA -0.598 60.573 61.300 -0.215 0.000 1.142 7 I CB 0.781 38.426 38.000 -0.591 0.000 1.266 7 I HN 0.492 nan 8.210 nan 0.000 0.461 8 N N 7.796 126.569 118.700 0.122 0.000 2.527 8 N HA 0.382 4.858 4.740 -0.441 0.000 0.236 8 N C -0.532 175.042 175.510 0.107 0.000 0.999 8 N CA -0.364 52.739 53.050 0.088 0.000 0.935 8 N CB 1.633 40.150 38.487 0.049 0.000 1.132 8 N HN 0.474 nan 8.380 nan 0.000 0.511 9 L N 1.933 123.205 121.223 0.082 0.000 2.418 9 L HA 0.216 4.292 4.340 -0.441 0.000 0.274 9 L C 0.097 177.131 176.870 0.272 0.000 1.135 9 L CA -0.373 54.563 54.840 0.160 0.000 0.870 9 L CB 0.461 42.594 42.059 0.123 0.000 1.154 9 L HN 0.039 nan 8.230 nan 0.000 0.462 10 V N 5.396 125.491 119.914 0.302 0.000 2.347 10 V HA 0.455 4.310 4.120 -0.441 0.000 0.280 10 V C -0.634 175.695 176.094 0.392 0.000 1.021 10 V CA -0.500 61.965 62.300 0.275 0.000 0.847 10 V CB 0.601 32.583 31.823 0.264 0.000 0.990 10 V HN 0.649 nan 8.190 nan 0.000 0.444 11 Y N 1.365 121.804 120.300 0.231 0.000 2.565 11 Y HA 0.598 4.880 4.550 -0.447 0.000 0.330 11 Y C -1.100 174.917 175.900 0.195 0.000 1.150 11 Y CA -1.512 56.673 58.100 0.143 0.000 1.055 11 Y CB 1.371 39.826 38.460 -0.008 0.000 1.337 11 Y HN 0.462 nan 8.280 nan 0.000 0.457 12 D N 1.952 122.493 120.400 0.235 0.000 2.365 12 D HA 0.110 4.486 4.640 -0.441 0.000 0.237 12 D C 1.034 177.461 176.300 0.213 0.000 1.190 12 D CA 0.459 54.552 54.000 0.156 0.000 0.867 12 D CB 1.841 42.715 40.800 0.122 0.000 1.050 12 D HN 0.851 nan 8.370 nan 0.000 0.491 13 T N 1.683 116.354 114.554 0.195 0.000 2.803 13 T HA -0.189 3.897 4.350 -0.441 0.000 0.269 13 T C 1.776 176.536 174.700 0.101 0.000 1.052 13 T CA 2.299 64.523 62.100 0.206 0.000 1.136 13 T CB -0.104 68.876 68.868 0.186 0.000 0.864 13 T HN 0.569 nan 8.240 nan 0.000 0.467 14 T N -1.088 113.512 114.554 0.075 0.000 3.098 14 T HA 0.070 4.156 4.350 -0.441 0.000 0.266 14 T C 1.562 176.290 174.700 0.047 0.000 1.145 14 T CA 0.471 62.597 62.100 0.044 0.000 1.092 14 T CB -0.173 68.717 68.868 0.036 0.000 0.908 14 T HN 0.243 nan 8.240 nan 0.000 0.526 15 K N 0.540 120.978 120.400 0.064 0.000 2.374 15 K HA 0.410 4.466 4.320 -0.441 0.000 0.196 15 K C 0.554 177.178 176.600 0.041 0.000 1.023 15 K CA -0.042 56.278 56.287 0.055 0.000 1.103 15 K CB 0.201 32.742 32.500 0.067 0.000 0.848 15 K HN 0.453 nan 8.250 nan 0.000 0.528 16 L N 1.449 122.692 121.223 0.033 0.000 2.375 16 L HA 0.249 4.324 4.340 -0.441 0.000 0.268 16 L C 0.912 177.786 176.870 0.006 0.000 1.058 16 L CA -0.748 54.093 54.840 0.001 0.000 0.803 16 L CB 1.243 43.286 42.059 -0.026 0.000 1.212 16 L HN 0.018 nan 8.230 nan 0.000 0.451 17 T N -3.924 110.634 114.554 0.008 0.000 2.828 17 T HA 0.095 4.181 4.350 -0.441 0.000 0.290 17 T C 1.199 175.934 174.700 0.059 0.000 1.019 17 T CA -0.326 61.810 62.100 0.059 0.000 1.031 17 T CB 0.597 69.490 68.868 0.042 0.000 1.001 17 T HN 0.499 nan 8.240 nan 0.000 0.531 18 H N 0.018 119.075 119.070 -0.021 0.000 2.352 18 H HA -0.075 4.217 4.556 -0.439 0.000 0.299 18 H C 1.935 177.239 175.328 -0.040 0.000 1.097 18 H CA 1.635 57.669 56.048 -0.022 0.000 1.311 18 H CB 0.013 29.765 29.762 -0.017 0.000 1.377 18 H HN 0.392 nan 8.280 nan 0.000 0.504 19 L N 1.528 122.798 121.223 0.078 0.000 2.156 19 L HA -0.096 3.979 4.340 -0.441 0.000 0.208 19 L C 2.044 178.886 176.870 -0.046 0.000 1.095 19 L CA 1.431 56.272 54.840 0.002 0.000 0.770 19 L CB -0.300 41.748 42.059 -0.017 0.000 0.914 19 L HN 0.132 nan 8.230 nan 0.000 0.439 20 E N -0.976 119.189 120.200 -0.058 0.000 2.110 20 E HA -0.253 3.833 4.350 -0.441 0.000 0.193 20 E C 2.114 178.637 176.600 -0.128 0.000 0.988 20 E CA 1.334 57.667 56.400 -0.113 0.000 0.804 20 E CB -0.092 29.534 29.700 -0.124 0.000 0.745 20 E HN 0.646 nan 8.360 nan 0.000 0.458 21 Q N -0.027 119.714 119.800 -0.098 0.000 2.084 21 Q HA -0.133 3.943 4.340 -0.441 0.000 0.202 21 Q C 2.280 178.235 176.000 -0.075 0.000 0.978 21 Q CA 1.680 57.427 55.803 -0.093 0.000 0.844 21 Q CB -0.155 28.536 28.738 -0.078 0.000 0.898 21 Q HN 0.203 nan 8.270 nan 0.000 0.426 22 T N 1.238 115.754 114.554 -0.062 0.000 2.665 22 T HA -0.175 3.910 4.350 -0.441 0.000 0.268 22 T C 1.584 176.218 174.700 -0.111 0.000 1.035 22 T CA 1.398 63.453 62.100 -0.074 0.000 1.151 22 T CB -0.282 68.547 68.868 -0.065 0.000 0.862 22 T HN 0.309 nan 8.240 nan 0.000 0.438 23 N N 0.587 119.226 118.700 -0.101 0.000 2.142 23 N HA 0.025 4.500 4.740 -0.441 0.000 0.186 23 N C 1.983 177.508 175.510 0.026 0.000 1.023 23 N CA 0.999 54.001 53.050 -0.081 0.000 0.852 23 N CB -0.200 38.255 38.487 -0.052 0.000 0.998 23 N HN 0.372 nan 8.380 nan 0.000 0.424 24 I N 1.620 122.179 120.570 -0.018 0.000 2.286 24 I HA -0.243 3.663 4.170 -0.441 0.000 0.248 24 I C 1.542 177.713 176.117 0.089 0.000 1.115 24 I CA 0.863 62.179 61.300 0.027 0.000 1.392 24 I CB -0.261 37.600 38.000 -0.232 0.000 1.065 24 I HN 0.071 nan 8.210 nan 0.000 0.418 25 N N 0.915 119.612 118.700 -0.005 0.000 2.289 25 N HA -0.108 4.367 4.740 -0.441 0.000 0.184 25 N C 1.850 177.332 175.510 -0.047 0.000 1.016 25 N CA 1.035 54.086 53.050 0.002 0.000 0.872 25 N CB -0.373 38.102 38.487 -0.019 0.000 0.973 25 N HN 0.354 nan 8.380 nan 0.000 0.433 26 L N -0.952 120.137 121.223 -0.223 0.000 2.261 26 L HA -0.116 3.960 4.340 -0.441 0.000 0.216 26 L C 1.065 177.678 176.870 -0.428 0.000 1.114 26 L CA 1.037 55.598 54.840 -0.464 0.000 0.777 26 L CB -0.316 41.148 42.059 -0.991 0.000 0.910 26 L HN 0.100 nan 8.230 nan 0.000 0.440 27 F N -1.441 118.570 119.950 0.103 0.000 2.720 27 F HA 0.200 4.456 4.527 -0.452 0.000 0.301 27 F C 1.102 177.075 175.800 0.288 0.000 1.103 27 F CA -0.630 57.426 58.000 0.094 0.000 1.291 27 F CB 0.368 39.324 39.000 -0.074 0.000 1.086 27 F HN -0.192 nan 8.300 nan 0.000 0.592 28 I N 1.437 122.217 120.570 0.349 0.000 2.618 28 I HA 0.380 4.285 4.170 -0.441 0.000 0.284 28 I C 0.781 177.095 176.117 0.329 0.000 1.146 28 I CA 0.593 62.069 61.300 0.294 0.000 1.425 28 I CB -0.203 37.900 38.000 0.172 0.000 1.383 28 I HN 0.313 nan 8.210 nan 0.000 0.562 29 G N 7.023 115.987 108.800 0.274 0.000 2.362 29 G HA2 -0.023 3.672 3.960 -0.441 0.000 0.288 29 G HA3 -0.023 3.672 3.960 -0.441 0.000 0.288 29 G C -1.251 173.552 174.900 -0.162 0.000 1.305 29 G CA -0.848 44.221 45.100 -0.052 0.000 0.910 29 G HN 0.495 nan 8.290 nan 0.000 0.518 30 N N -0.018 118.387 118.700 -0.493 0.000 2.392 30 N HA 0.618 5.094 4.740 -0.441 0.000 0.283 30 N C -1.434 173.771 175.510 -0.509 0.000 1.003 30 N CA -0.093 52.774 53.050 -0.306 0.000 0.892 30 N CB 1.689 40.075 38.487 -0.170 0.000 1.193 30 N HN 0.482 nan 8.380 nan 0.000 0.487 31 W N 0.466 121.804 121.300 0.063 0.000 2.950 31 W HA 0.487 4.846 4.660 -0.502 0.000 0.340 31 W C 0.034 176.712 176.519 0.266 0.000 1.139 31 W CA -0.660 56.775 57.345 0.150 0.000 1.188 31 W CB 1.462 31.008 29.460 0.142 0.000 1.426 31 W HN 0.391 nan 8.180 nan 0.000 0.531 32 S N 1.133 117.175 115.700 0.570 0.000 2.579 32 S HA 0.559 4.765 4.470 -0.441 0.000 0.272 32 S C -1.556 173.210 174.600 0.277 0.000 1.141 32 S CA -0.955 57.531 58.200 0.477 0.000 0.843 32 S CB 2.057 65.471 63.200 0.357 0.000 1.122 32 S HN 0.516 nan 8.310 nan 0.000 0.468 33 N N 0.598 119.332 118.700 0.057 0.000 2.448 33 N HA 0.180 4.656 4.740 -0.441 0.000 0.279 33 N C 0.421 175.900 175.510 -0.051 0.000 1.025 33 N CA -0.329 52.604 53.050 -0.195 0.000 0.898 33 N CB 1.250 39.321 38.487 -0.693 0.000 1.303 33 N HN 0.918 nan 8.380 nan 0.000 0.495 34 H N 3.069 122.130 119.070 -0.014 0.000 2.387 34 H HA -0.141 4.151 4.556 -0.440 0.000 0.299 34 H C 1.232 176.493 175.328 -0.112 0.000 1.090 34 H CA 2.038 58.100 56.048 0.024 0.000 1.332 34 H CB 0.599 30.412 29.762 0.085 0.000 1.386 34 H HN 0.655 nan 8.280 nan 0.000 0.516 35 Q N 0.904 120.710 119.800 0.009 0.000 2.119 35 Q HA -0.041 4.034 4.340 -0.441 0.000 0.201 35 Q C 2.364 178.264 176.000 -0.167 0.000 0.972 35 Q CA 1.449 57.229 55.803 -0.038 0.000 0.847 35 Q CB -0.364 28.372 28.738 -0.003 0.000 0.903 35 Q HN 0.552 nan 8.270 nan 0.000 0.433 36 L N -0.244 120.854 121.223 -0.208 0.000 2.509 36 L HA 0.103 4.178 4.340 -0.441 0.000 0.222 36 L C 0.355 177.014 176.870 -0.352 0.000 1.123 36 L CA 0.273 54.988 54.840 -0.208 0.000 0.856 36 L CB -0.143 41.833 42.059 -0.137 0.000 0.985 36 L HN 0.292 nan 8.230 nan 0.000 0.456 37 Q N 0.752 120.166 119.800 -0.644 0.000 2.451 37 Q HA -0.231 3.844 4.340 -0.441 0.000 0.305 37 Q C -0.004 175.449 176.000 -0.912 0.000 1.345 37 Q CA 0.843 55.852 55.803 -1.324 0.000 0.854 37 Q CB -1.180 27.066 28.738 -0.820 0.000 1.162 37 Q HN 0.419 nan 8.270 nan 0.000 0.440 38 K N 0.179 120.292 120.400 -0.479 0.000 2.427 38 K HA 0.614 4.670 4.320 -0.441 0.000 0.252 38 K C -1.263 175.478 176.600 0.235 0.000 0.931 38 K CA -0.422 55.844 56.287 -0.035 0.000 0.793 38 K CB 2.219 34.740 32.500 0.035 0.000 1.211 38 K HN 0.043 nan 8.250 nan 0.000 0.426 39 S N 4.243 120.093 115.700 0.250 0.000 2.536 39 S HA 0.683 4.889 4.470 -0.441 0.000 0.298 39 S C -0.696 173.969 174.600 0.108 0.000 1.083 39 S CA -0.952 57.405 58.200 0.262 0.000 0.995 39 S CB 0.630 63.945 63.200 0.192 0.000 1.058 39 S HN 0.576 nan 8.310 nan 0.000 0.488 40 I N 1.108 121.737 120.570 0.098 0.000 2.509 40 I HA 0.682 4.587 4.170 -0.441 0.000 0.293 40 I C -0.851 175.293 176.117 0.045 0.000 1.020 40 I CA -0.889 60.384 61.300 -0.044 0.000 1.088 40 I CB 1.518 39.397 38.000 -0.202 0.000 1.267 40 I HN 0.622 nan 8.210 nan 0.000 0.430 41 C N 7.877 127.151 119.300 -0.042 0.000 2.271 41 C HA 0.637 4.832 4.460 -0.441 0.000 0.323 41 C C -0.083 174.974 174.990 0.111 0.000 1.245 41 C CA -0.446 58.612 59.018 0.066 0.000 1.548 41 C CB -0.686 27.098 27.740 0.073 0.000 2.214 41 C HN 0.761 nan 8.230 nan 0.000 0.477 42 I N 6.953 127.616 120.570 0.155 0.000 2.321 42 I HA 0.548 4.453 4.170 -0.441 0.000 0.291 42 I C 0.323 176.514 176.117 0.123 0.000 0.998 42 I CA -0.095 61.257 61.300 0.087 0.000 1.227 42 I CB 0.670 38.728 38.000 0.096 0.000 1.368 42 I HN 0.628 nan 8.210 nan 0.000 0.466 43 R N 3.047 123.604 120.500 0.094 0.000 2.836 43 R HA 0.371 4.446 4.340 -0.441 0.000 0.269 43 R C -0.795 175.596 176.300 0.152 0.000 1.010 43 R CA -1.042 55.130 56.100 0.120 0.000 0.930 43 R CB 2.138 32.496 30.300 0.097 0.000 1.218 43 R HN 0.583 nan 8.270 nan 0.000 0.473 44 H N 0.116 119.205 119.070 0.032 0.000 2.800 44 H HA 0.259 4.547 4.556 -0.446 0.000 0.291 44 H C -0.140 175.129 175.328 -0.098 0.000 1.076 44 H CA -0.298 55.727 56.048 -0.039 0.000 1.452 44 H CB 0.771 30.480 29.762 -0.088 0.000 1.461 44 H HN 0.717 nan 8.280 nan 0.000 0.488 45 G N 3.449 112.272 108.800 0.039 0.000 2.828 45 G HA2 0.356 4.052 3.960 -0.441 0.000 0.244 45 G HA3 0.356 4.052 3.960 -0.441 0.000 0.244 45 G C -1.015 173.776 174.900 -0.181 0.000 1.365 45 G CA -0.388 44.650 45.100 -0.104 0.000 1.041 45 G HN 0.791 nan 8.290 nan 0.000 0.560 46 D N -3.149 117.160 120.400 -0.151 0.000 2.825 46 D HA 0.269 4.645 4.640 -0.441 0.000 0.327 46 D C -0.102 176.152 176.300 -0.077 0.000 1.277 46 D CA -0.559 53.368 54.000 -0.122 0.000 0.950 46 D CB 0.209 40.911 40.800 -0.164 0.000 1.438 46 D HN 0.146 nan 8.370 nan 0.000 0.526 47 D N -0.802 119.580 120.400 -0.030 0.000 2.265 47 D HA -0.096 4.280 4.640 -0.441 0.000 0.208 47 D C 1.823 178.100 176.300 -0.039 0.000 0.977 47 D CA 2.142 56.149 54.000 0.012 0.000 0.871 47 D CB -0.434 40.386 40.800 0.034 0.000 0.925 47 D HN 0.617 nan 8.370 nan 0.000 0.485 48 T N -2.519 111.980 114.554 -0.092 0.000 2.985 48 T HA 0.036 4.121 4.350 -0.441 0.000 0.266 48 T C 1.207 175.759 174.700 -0.247 0.000 1.076 48 T CA -0.063 61.955 62.100 -0.137 0.000 1.135 48 T CB -0.070 68.716 68.868 -0.137 0.000 0.890 48 T HN -0.162 nan 8.240 nan 0.000 0.480 49 S N 1.242 116.797 115.700 -0.242 0.000 2.576 49 S HA 0.211 4.416 4.470 -0.441 0.000 0.272 49 S C -0.041 174.360 174.600 -0.332 0.000 1.352 49 S CA -0.467 57.547 58.200 -0.311 0.000 1.021 49 S CB 0.152 63.232 63.200 -0.200 0.000 0.887 49 S HN 0.647 nan 8.310 nan 0.000 0.542 50 H N 0.503 119.514 119.070 -0.097 0.000 2.500 50 H HA 0.366 4.653 4.556 -0.448 0.000 0.351 50 H C 0.253 175.544 175.328 -0.061 0.000 1.281 50 H CA -0.931 55.070 56.048 -0.078 0.000 1.368 50 H CB 0.267 29.994 29.762 -0.058 0.000 1.616 50 H HN 0.712 nan 8.280 nan 0.000 0.591 51 N N 0.402 119.176 118.700 0.123 0.000 2.727 51 N HA -0.215 4.260 4.740 -0.441 0.000 0.251 51 N C -1.213 174.359 175.510 0.103 0.000 1.040 51 N CA 0.129 53.274 53.050 0.159 0.000 0.712 51 N CB -0.887 37.773 38.487 0.288 0.000 0.912 51 N HN 0.501 nan 8.380 nan 0.000 0.545 52 Q N 0.369 120.049 119.800 -0.200 0.000 2.261 52 Q HA 0.470 4.546 4.340 -0.441 0.000 0.252 52 Q C -0.781 174.941 176.000 -0.463 0.000 0.915 52 Q CA -0.010 55.494 55.803 -0.498 0.000 0.915 52 Q CB 0.841 28.796 28.738 -1.305 0.000 1.204 52 Q HN 0.285 nan 8.270 nan 0.000 0.421 53 Y N -0.123 120.111 120.300 -0.109 0.000 2.499 53 Y HA 0.303 4.597 4.550 -0.427 0.000 0.347 53 Y C -0.579 175.626 175.900 0.508 0.000 0.987 53 Y CA -0.995 57.284 58.100 0.299 0.000 1.044 53 Y CB 1.630 40.238 38.460 0.248 0.000 1.245 53 Y HN 0.622 nan 8.280 nan 0.000 0.461 54 H N 2.555 122.029 119.070 0.673 0.000 2.459 54 H HA 0.563 4.853 4.556 -0.442 0.000 0.332 54 H C -1.047 174.520 175.328 0.399 0.000 1.094 54 H CA -0.707 55.643 56.048 0.504 0.000 1.224 54 H CB 0.727 30.667 29.762 0.296 0.000 1.449 54 H HN 0.620 nan 8.280 nan 0.000 0.484 55 I N 7.268 127.738 120.570 -0.166 0.000 2.352 55 I HA -0.009 3.897 4.170 -0.441 0.000 0.290 55 I C 0.763 176.697 176.117 -0.306 0.000 1.036 55 I CA -0.015 61.211 61.300 -0.124 0.000 1.336 55 I CB 1.053 38.965 38.000 -0.146 0.000 1.407 55 I HN 0.652 nan 8.210 nan 0.000 0.497 56 L N 6.334 127.544 121.223 -0.022 0.000 2.202 56 L HA 0.201 4.276 4.340 -0.441 0.000 0.205 56 L C 0.003 176.981 176.870 0.180 0.000 1.083 56 L CA 0.764 55.646 54.840 0.071 0.000 0.790 56 L CB 0.106 42.245 42.059 0.133 0.000 0.942 56 L HN 0.447 nan 8.230 nan 0.000 0.452 57 F N -0.156 119.775 119.950 -0.031 0.000 2.635 57 F HA 0.485 4.747 4.527 -0.442 0.000 0.314 57 F C -1.333 174.448 175.800 -0.032 0.000 1.119 57 F CA -1.155 56.831 58.000 -0.024 0.000 1.000 57 F CB 1.452 40.449 39.000 -0.006 0.000 1.278 57 F HN -0.296 nan 8.300 nan 0.000 0.446 58 I N 4.831 124.995 120.570 -0.676 0.000 2.359 58 I HA 0.215 4.120 4.170 -0.441 0.000 0.284 58 I C -0.898 174.708 176.117 -0.852 0.000 1.018 58 I CA -0.558 60.418 61.300 -0.540 0.000 1.173 58 I CB 1.244 39.028 38.000 -0.360 0.000 1.326 58 I HN 0.401 nan 8.210 nan 0.000 0.462 59 D N 5.206 125.280 120.400 -0.543 0.000 2.468 59 D HA 0.066 4.442 4.640 -0.441 0.000 0.218 59 D C 1.353 177.591 176.300 -0.104 0.000 1.155 59 D CA -0.230 53.597 54.000 -0.289 0.000 0.924 59 D CB 1.044 41.953 40.800 0.182 0.000 1.029 59 D HN 0.627 nan 8.370 nan 0.000 0.515 60 T N 0.338 114.800 114.554 -0.153 0.000 3.085 60 T HA 0.061 4.147 4.350 -0.441 0.000 0.263 60 T C 1.721 176.370 174.700 -0.084 0.000 1.127 60 T CA 0.606 62.648 62.100 -0.096 0.000 1.103 60 T CB 0.164 68.970 68.868 -0.103 0.000 0.921 60 T HN 0.220 nan 8.240 nan 0.000 0.510 61 A N 1.346 124.100 122.820 -0.111 0.000 1.929 61 A HA -0.003 4.053 4.320 -0.441 0.000 0.216 61 A C 1.990 179.330 177.584 -0.407 0.000 1.176 61 A CA 0.893 52.761 52.037 -0.281 0.000 0.628 61 A CB -0.425 18.353 19.000 -0.369 0.000 0.816 61 A HN 0.683 nan 8.150 nan 0.000 0.444 62 H N -1.863 117.255 119.070 0.080 0.000 2.923 62 H HA 0.244 4.535 4.556 -0.442 0.000 0.268 62 H C -0.481 174.929 175.328 0.137 0.000 1.148 62 H CA 0.281 56.391 56.048 0.103 0.000 1.146 62 H CB 0.458 30.287 29.762 0.111 0.000 1.607 62 H HN 0.498 nan 8.280 nan 0.000 0.566 63 Q N 0.741 120.657 119.800 0.194 0.000 2.457 63 Q HA -0.186 3.889 4.340 -0.441 0.000 0.333 63 Q C -0.514 175.709 176.000 0.372 0.000 1.448 63 Q CA 0.628 56.556 55.803 0.209 0.000 0.891 63 Q CB -1.304 27.541 28.738 0.177 0.000 1.142 63 Q HN 0.475 nan 8.270 nan 0.000 0.375 64 R N 0.362 121.031 120.500 0.282 0.000 2.808 64 R HA 0.869 4.945 4.340 -0.441 0.000 0.272 64 R C -0.263 176.059 176.300 0.036 0.000 0.995 64 R CA -1.057 55.166 56.100 0.205 0.000 0.917 64 R CB 1.784 32.189 30.300 0.176 0.000 1.217 64 R HN 0.367 nan 8.270 nan 0.000 0.471 65 I N -2.135 118.325 120.570 -0.183 0.000 2.730 65 I HA 0.596 4.502 4.170 -0.441 0.000 0.298 65 I C -1.217 174.905 176.117 0.008 0.000 1.089 65 I CA -1.090 60.134 61.300 -0.127 0.000 1.041 65 I CB 2.537 40.383 38.000 -0.257 0.000 1.235 65 I HN 0.326 nan 8.210 nan 0.000 0.423 66 K N 4.822 125.293 120.400 0.120 0.000 2.324 66 K HA 0.764 4.820 4.320 -0.441 0.000 0.253 66 K C -1.478 175.255 176.600 0.222 0.000 0.932 66 K CA -0.542 55.802 56.287 0.096 0.000 0.799 66 K CB 2.388 34.947 32.500 0.097 0.000 1.154 66 K HN 0.684 nan 8.250 nan 0.000 0.425 67 F N -1.686 118.320 119.950 0.094 0.000 2.713 67 F HA 0.609 4.868 4.527 -0.447 0.000 0.311 67 F C -0.989 175.006 175.800 0.326 0.000 1.141 67 F CA -1.025 57.080 58.000 0.175 0.000 0.939 67 F CB 1.365 40.459 39.000 0.156 0.000 1.325 67 F HN 0.445 nan 8.300 nan 0.000 0.453 68 S N 0.079 116.112 115.700 0.556 0.000 2.569 68 S HA 0.721 4.927 4.470 -0.441 0.000 0.280 68 S C -0.756 174.179 174.600 0.559 0.000 1.111 68 S CA -0.413 58.069 58.200 0.469 0.000 0.887 68 S CB 1.249 64.585 63.200 0.226 0.000 1.095 68 S HN 1.317 nan 8.310 nan 0.000 0.476 69 S N 0.992 116.894 115.700 0.337 0.000 2.579 69 S HA 0.329 4.535 4.470 -0.441 0.000 0.275 69 S C 0.667 175.351 174.600 0.141 0.000 1.345 69 S CA -0.706 57.388 58.200 -0.176 0.000 1.031 69 S CB -0.481 62.542 63.200 -0.294 0.000 0.892 69 S HN 0.645 nan 8.310 nan 0.000 0.529 70 F N 0.589 120.452 119.950 -0.146 0.000 2.202 70 F HA -0.126 4.142 4.527 -0.431 0.000 0.301 70 F C 1.598 177.373 175.800 -0.043 0.000 1.082 70 F CA 0.992 58.964 58.000 -0.047 0.000 1.313 70 F CB -0.073 38.908 39.000 -0.032 0.000 1.024 70 F HN 0.543 nan 8.300 nan 0.000 0.495 71 D N -0.651 119.824 120.400 0.125 0.000 2.349 71 D HA -0.019 4.357 4.640 -0.441 0.000 0.224 71 D C -0.123 176.206 176.300 0.049 0.000 1.029 71 D CA 0.564 54.606 54.000 0.070 0.000 0.879 71 D CB -0.070 40.760 40.800 0.049 0.000 0.906 71 D HN 0.014 nan 8.370 nan 0.000 0.528 72 N N 0.397 119.130 118.700 0.055 0.000 2.812 72 N HA -0.004 4.472 4.740 -0.441 0.000 0.262 72 N C -0.017 175.519 175.510 0.044 0.000 1.241 72 N CA -0.103 52.973 53.050 0.043 0.000 0.854 72 N CB 1.054 39.573 38.487 0.053 0.000 1.506 72 N HN -0.302 nan 8.380 nan 0.000 0.576 73 E N 1.198 121.410 120.200 0.020 0.000 2.435 73 E HA -0.003 4.083 4.350 -0.441 0.000 0.195 73 E C 0.523 177.120 176.600 -0.005 0.000 1.029 73 E CA 0.490 56.900 56.400 0.017 0.000 0.865 73 E CB 0.527 30.224 29.700 -0.005 0.000 0.833 73 E HN 0.602 nan 8.360 nan 0.000 0.510 74 E N 0.421 120.609 120.200 -0.019 0.000 2.112 74 E HA 0.020 4.105 4.350 -0.441 0.000 0.190 74 E C 0.996 177.546 176.600 -0.084 0.000 0.979 74 E CA 0.354 56.729 56.400 -0.042 0.000 0.814 74 E CB 0.258 29.938 29.700 -0.033 0.000 0.762 74 E HN 0.285 nan 8.360 nan 0.000 0.460 75 I N 2.152 122.655 120.570 -0.113 0.000 2.325 75 I HA 0.194 4.100 4.170 -0.441 0.000 0.291 75 I C 0.118 176.003 176.117 -0.386 0.000 1.019 75 I CA -0.287 60.861 61.300 -0.254 0.000 1.302 75 I CB 0.891 38.730 38.000 -0.268 0.000 1.401 75 I HN -0.200 nan 8.210 nan 0.000 0.485 76 I N 6.820 127.126 120.570 -0.441 0.000 2.404 76 I HA 0.307 4.213 4.170 -0.441 0.000 0.293 76 I C -0.856 174.874 176.117 -0.646 0.000 0.992 76 I CA -0.626 60.428 61.300 -0.410 0.000 1.149 76 I CB 1.218 39.090 38.000 -0.214 0.000 1.315 76 I HN 0.382 nan 8.210 nan 0.000 0.446 77 Y N 6.152 126.192 120.300 -0.434 0.000 2.361 77 Y HA 0.600 4.903 4.550 -0.411 0.000 0.332 77 Y C 0.013 175.534 175.900 -0.631 0.000 1.101 77 Y CA -0.685 57.047 58.100 -0.614 0.000 1.137 77 Y CB 1.317 39.173 38.460 -1.007 0.000 1.207 77 Y HN 0.304 nan 8.280 nan 0.000 0.463 78 I N 4.245 124.679 120.570 -0.226 0.000 2.436 78 I HA 0.359 4.264 4.170 -0.441 0.000 0.289 78 I C -1.009 175.049 176.117 -0.099 0.000 1.010 78 I CA -0.553 60.661 61.300 -0.143 0.000 1.098 78 I CB 1.569 39.525 38.000 -0.074 0.000 1.266 78 I HN 0.383 nan 8.210 nan 0.000 0.434 79 L N 5.628 126.770 121.223 -0.135 0.000 2.313 79 L HA 0.499 4.575 4.340 -0.441 0.000 0.283 79 L C -0.974 175.837 176.870 -0.098 0.000 1.013 79 L CA -0.668 54.055 54.840 -0.195 0.000 0.816 79 L CB 1.496 43.246 42.059 -0.515 0.000 1.236 79 L HN 0.520 nan 8.230 nan 0.000 0.419 80 D N 2.400 122.884 120.400 0.139 0.000 2.308 80 D HA 0.164 4.539 4.640 -0.441 0.000 0.242 80 D C -0.797 175.763 176.300 0.434 0.000 1.059 80 D CA -0.352 53.812 54.000 0.273 0.000 0.830 80 D CB 2.349 43.239 40.800 0.150 0.000 1.161 80 D HN 0.261 nan 8.370 nan 0.000 0.494 81 Y N 1.849 122.361 120.300 0.352 0.000 2.425 81 Y HA 0.035 4.318 4.550 -0.445 0.000 0.331 81 Y C 0.669 176.620 175.900 0.085 0.000 1.157 81 Y CA 0.580 58.738 58.100 0.097 0.000 1.372 81 Y CB 1.051 39.465 38.460 -0.078 0.000 1.253 81 Y HN 0.288 nan 8.280 nan 0.000 0.536 82 D N 1.635 121.743 120.400 -0.487 0.000 3.161 82 D HA 0.060 4.436 4.640 -0.441 0.000 0.287 82 D C -0.635 175.160 176.300 -0.842 0.000 1.343 82 D CA 1.273 55.001 54.000 -0.453 0.000 1.070 82 D CB 0.235 40.952 40.800 -0.139 0.000 1.188 82 D HN 0.774 nan 8.370 nan 0.000 0.409 83 D N -2.666 117.299 120.400 -0.725 0.000 2.759 83 D HA 0.106 4.482 4.640 -0.441 0.000 0.321 83 D C 0.827 177.076 176.300 -0.085 0.000 1.267 83 D CA 0.198 53.919 54.000 -0.465 0.000 0.933 83 D CB 0.256 41.007 40.800 -0.082 0.000 1.431 83 D HN -0.017 nan 8.370 nan 0.000 0.504 84 T N -3.013 111.620 114.554 0.133 0.000 2.897 84 T HA -0.174 3.911 4.350 -0.441 0.000 0.271 84 T C 0.920 175.707 174.700 0.144 0.000 1.084 84 T CA 1.203 63.420 62.100 0.195 0.000 1.123 84 T CB -0.274 68.659 68.868 0.107 0.000 0.865 84 T HN 0.363 nan 8.240 nan 0.000 0.496 85 Q N 0.105 119.924 119.800 0.032 0.000 2.217 85 Q HA 0.258 4.334 4.340 -0.441 0.000 0.217 85 Q C -0.500 175.397 176.000 -0.172 0.000 0.844 85 Q CA 0.194 55.917 55.803 -0.133 0.000 0.957 85 Q CB 0.639 29.175 28.738 -0.336 0.000 1.127 85 Q HN 0.780 nan 8.270 nan 0.000 0.503 86 H N 0.075 119.327 119.070 0.302 0.000 2.856 86 H HA 0.548 4.840 4.556 -0.441 0.000 0.355 86 H C -0.459 174.890 175.328 0.035 0.000 1.079 86 H CA -0.679 55.498 56.048 0.216 0.000 1.240 86 H CB 1.862 31.666 29.762 0.070 0.000 1.701 86 H HN 0.043 nan 8.280 nan 0.000 0.527 87 I N 0.092 120.697 120.570 0.059 0.000 2.934 87 I HA 0.664 4.569 4.170 -0.441 0.000 0.306 87 I C -1.568 174.591 176.117 0.070 0.000 1.110 87 I CA -1.335 59.936 61.300 -0.049 0.000 1.019 87 I CB 2.112 39.915 38.000 -0.327 0.000 1.227 87 I HN 0.269 nan 8.210 nan 0.000 0.434 88 L N 3.845 125.129 121.223 0.101 0.000 2.362 88 L HA 0.612 4.688 4.340 -0.441 0.000 0.271 88 L C -0.413 176.520 176.870 0.105 0.000 1.002 88 L CA -0.436 54.477 54.840 0.123 0.000 0.818 88 L CB 1.893 44.002 42.059 0.084 0.000 1.298 88 L HN 0.670 nan 8.230 nan 0.000 0.420 89 M N 2.399 122.088 119.600 0.149 0.000 2.364 89 M HA 0.535 4.750 4.480 -0.441 0.000 0.334 89 M C -1.316 175.037 176.300 0.090 0.000 1.107 89 M CA -0.208 55.151 55.300 0.098 0.000 0.988 89 M CB 1.652 34.318 32.600 0.111 0.000 1.673 89 M HN 0.645 nan 8.290 nan 0.000 0.441 90 Q N 1.586 121.413 119.800 0.045 0.000 2.451 90 Q HA 0.569 4.644 4.340 -0.441 0.000 0.281 90 Q C -1.314 174.687 176.000 0.002 0.000 1.099 90 Q CA -0.974 54.843 55.803 0.024 0.000 0.806 90 Q CB 2.871 31.607 28.738 -0.004 0.000 1.419 90 Q HN 0.569 nan 8.270 nan 0.000 0.427 91 T N 0.605 115.145 114.554 -0.022 0.000 2.829 91 T HA 0.586 4.672 4.350 -0.441 0.000 0.280 91 T C -0.690 173.934 174.700 -0.126 0.000 0.999 91 T CA -0.367 61.670 62.100 -0.105 0.000 0.983 91 T CB 1.674 70.506 68.868 -0.060 0.000 0.968 91 T HN 0.474 nan 8.240 nan 0.000 0.446 92 S N 1.312 116.901 115.700 -0.186 0.000 3.132 92 S HA 0.926 5.132 4.470 -0.441 0.000 0.322 92 S C -1.201 173.300 174.600 -0.166 0.000 1.124 92 S CA -0.383 57.732 58.200 -0.141 0.000 0.906 92 S CB 1.206 64.335 63.200 -0.118 0.000 1.349 92 S HN 1.004 nan 8.310 nan 0.000 0.686 93 S N -0.183 115.442 115.700 -0.126 0.000 2.615 93 S HA 0.504 4.709 4.470 -0.441 0.000 0.269 93 S C 0.006 174.555 174.600 -0.085 0.000 1.161 93 S CA -0.759 57.372 58.200 -0.114 0.000 0.817 93 S CB 1.359 64.504 63.200 -0.092 0.000 1.131 93 S HN 0.660 nan 8.310 nan 0.000 0.467 94 K N -0.179 120.179 120.400 -0.070 0.000 2.062 94 K HA 0.114 4.169 4.320 -0.441 0.000 0.205 94 K C 1.038 177.611 176.600 -0.046 0.000 1.051 94 K CA 1.335 57.591 56.287 -0.052 0.000 0.941 94 K CB -0.076 32.400 32.500 -0.039 0.000 0.719 94 K HN 0.653 nan 8.250 nan 0.000 0.440 95 Q N -1.103 118.671 119.800 -0.044 0.000 2.064 95 Q HA 0.150 4.226 4.340 -0.441 0.000 0.213 95 Q C 0.070 176.049 176.000 -0.036 0.000 0.779 95 Q CA -0.386 55.395 55.803 -0.037 0.000 1.032 95 Q CB 1.913 30.633 28.738 -0.030 0.000 1.203 95 Q HN 0.183 nan 8.270 nan 0.000 0.457 96 G N 0.601 109.376 108.800 -0.042 0.000 2.532 96 G HA2 0.486 4.182 3.960 -0.441 0.000 0.291 96 G HA3 0.486 4.182 3.960 -0.441 0.000 0.291 96 G C -0.221 174.656 174.900 -0.039 0.000 1.349 96 G CA -0.378 44.699 45.100 -0.039 0.000 1.038 96 G HN 0.044 nan 8.290 nan 0.000 0.518 97 I N 0.816 121.365 120.570 -0.035 0.000 2.404 97 I HA 0.602 4.508 4.170 -0.441 0.000 0.293 97 I C 0.795 176.891 176.117 -0.035 0.000 0.992 97 I CA 0.177 61.458 61.300 -0.033 0.000 1.149 97 I CB 0.046 38.031 38.000 -0.026 0.000 1.315 97 I HN 1.092 nan 8.210 nan 0.000 0.446 98 G N 4.724 113.501 108.800 -0.037 0.000 2.663 98 G HA2 -0.054 3.641 3.960 -0.441 0.000 0.686 98 G HA3 -0.054 3.641 3.960 -0.441 0.000 0.686 98 G C -0.717 174.155 174.900 -0.045 0.000 1.288 98 G CA -0.921 44.157 45.100 -0.037 0.000 0.836 98 G HN 0.675 nan 8.290 nan 0.000 0.584 99 T N 0.539 115.068 114.554 -0.041 0.000 2.952 99 T HA 0.743 4.829 4.350 -0.441 0.000 0.305 99 T C 0.569 175.250 174.700 -0.033 0.000 1.064 99 T CA 0.217 62.289 62.100 -0.046 0.000 1.008 99 T CB 1.535 70.374 68.868 -0.048 0.000 1.078 99 T HN 1.765 nan 8.240 nan 0.000 0.459 100 S N 2.763 118.446 115.700 -0.029 0.000 2.624 100 S HA 0.503 4.709 4.470 -0.441 0.000 0.263 100 S C 0.160 174.756 174.600 -0.007 0.000 1.287 100 S CA -0.925 57.267 58.200 -0.013 0.000 0.990 100 S CB 0.529 63.727 63.200 -0.002 0.000 0.950 100 S HN 0.600 nan 8.310 nan 0.000 0.561 101 R N 1.076 121.575 120.500 -0.001 0.000 2.539 101 R HA 0.337 4.413 4.340 -0.441 0.000 0.275 101 R C -2.477 173.830 176.300 0.012 0.000 1.077 101 R CA -1.613 54.487 56.100 0.000 0.000 1.097 101 R CB -0.306 29.993 30.300 -0.002 0.000 1.018 101 R HN 0.497 nan 8.270 nan 0.000 0.483 102 P HA 0.085 nan 4.420 nan 0.000 0.268 102 P C -0.479 176.841 177.300 0.033 0.000 1.205 102 P CA 0.350 63.468 63.100 0.031 0.000 0.771 102 P CB 0.514 32.229 31.700 0.026 0.000 0.858 103 I N 2.117 122.725 120.570 0.063 0.000 2.433 103 I HA 0.237 4.143 4.170 -0.441 0.000 0.292 103 I C -0.249 175.905 176.117 0.062 0.000 1.001 103 I CA -1.214 60.108 61.300 0.036 0.000 1.119 103 I CB 2.079 40.106 38.000 0.045 0.000 1.289 103 I HN -0.026 nan 8.210 nan 0.000 0.438 104 V N 6.560 126.469 119.914 -0.008 0.000 2.498 104 V HA 0.207 4.063 4.120 -0.441 0.000 0.279 104 V C -0.734 175.352 176.094 -0.012 0.000 1.048 104 V CA -0.320 62.008 62.300 0.047 0.000 0.967 104 V CB 0.588 32.421 31.823 0.017 0.000 0.988 104 V HN 0.397 nan 8.190 nan 0.000 0.473 105 Y N 2.563 122.943 120.300 0.133 0.000 2.352 105 Y HA 0.475 4.764 4.550 -0.436 0.000 0.339 105 Y C 0.362 176.494 175.900 0.386 0.000 0.992 105 Y CA -0.478 57.754 58.100 0.220 0.000 1.100 105 Y CB 1.656 40.206 38.460 0.149 0.000 1.192 105 Y HN 0.648 nan 8.280 nan 0.000 0.458 106 E N 3.246 123.758 120.200 0.520 0.000 2.179 106 E HA 0.320 4.405 4.350 -0.441 0.000 0.275 106 E C -0.634 176.182 176.600 0.361 0.000 0.945 106 E CA -1.020 55.633 56.400 0.422 0.000 0.792 106 E CB 0.996 30.857 29.700 0.269 0.000 1.125 106 E HN 0.581 nan 8.360 nan 0.000 0.397 107 R N 4.195 124.755 120.500 0.101 0.000 2.489 107 R HA 0.091 4.167 4.340 -0.441 0.000 0.287 107 R C -0.382 175.785 176.300 -0.221 0.000 1.053 107 R CA -0.198 55.664 56.100 -0.395 0.000 1.036 107 R CB 0.341 30.248 30.300 -0.656 0.000 0.966 107 R HN 0.566 nan 8.270 nan 0.000 0.432 108 L N 6.057 127.136 121.223 -0.239 0.000 2.433 108 L HA 0.055 4.131 4.340 -0.441 0.000 0.284 108 L C 0.986 177.763 176.870 -0.155 0.000 1.120 108 L CA -0.132 54.625 54.840 -0.138 0.000 0.879 108 L CB 0.783 42.776 42.059 -0.110 0.000 1.232 108 L HN 0.556 nan 8.230 nan 0.000 0.454 109 V N 0.000 119.843 119.914 -0.118 0.000 2.409 109 V HA 0.000 3.856 4.120 -0.441 0.000 0.244 109 V CA 0.000 62.238 62.300 -0.103 0.000 1.235 109 V CB 0.000 31.782 31.823 -0.069 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556