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 1s9y_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 I N 0.265 120.829 120.570 -0.011 0.000 3.060 1 I HA 0.517 4.687 4.170 0.000 0.000 0.285 1 I C -0.599 175.551 176.117 0.056 0.000 1.190 1 I CA 0.103 61.401 61.300 -0.003 0.000 1.363 1 I CB 0.809 38.773 38.000 -0.059 0.000 1.396 1 I HN 0.712 nan 8.210 nan 0.000 0.607 2 Q N 3.141 122.994 119.800 0.088 0.000 2.353 2 Q HA 0.576 4.916 4.340 0.000 0.000 0.275 2 Q C -1.503 174.607 176.000 0.183 0.000 1.029 2 Q CA -0.955 54.956 55.803 0.181 0.000 0.848 2 Q CB 2.662 31.497 28.738 0.161 0.000 1.390 2 Q HN 0.623 nan 8.270 nan 0.000 0.401 3 R N 0.578 121.239 120.500 0.269 0.000 2.502 3 R HA 0.356 4.696 4.340 0.000 0.000 0.300 3 R C -0.732 175.706 176.300 0.230 0.000 0.984 3 R CA -0.465 55.762 56.100 0.211 0.000 0.882 3 R CB 2.138 32.544 30.300 0.176 0.000 1.180 3 R HN 0.484 nan 8.270 nan 0.000 0.444 4 T N 4.425 119.081 114.554 0.170 0.000 2.916 4 T HA 0.220 4.571 4.350 0.000 0.000 0.303 4 T C -1.969 172.780 174.700 0.082 0.000 1.025 4 T CA -1.324 60.853 62.100 0.129 0.000 1.142 4 T CB 0.464 69.397 68.868 0.109 0.000 0.947 4 T HN 0.314 nan 8.240 nan 0.000 0.544 5 P HA 0.260 nan 4.420 nan 0.000 0.275 5 P C -0.640 176.693 177.300 0.055 0.000 1.228 5 P CA -0.442 62.697 63.100 0.065 0.000 0.786 5 P CB 0.846 32.439 31.700 -0.178 0.000 0.927 6 K N 2.158 122.614 120.400 0.093 0.000 2.098 6 K HA 0.640 4.960 4.320 0.000 0.000 0.244 6 K C 0.121 176.762 176.600 0.067 0.000 1.014 6 K CA -0.693 55.640 56.287 0.075 0.000 0.917 6 K CB 0.692 33.244 32.500 0.086 0.000 1.072 6 K HN 0.448 nan 8.250 nan 0.000 0.477 7 I N 0.717 121.338 120.570 0.086 0.000 2.827 7 I HA 0.212 4.382 4.170 0.000 0.000 0.298 7 I C -1.174 175.045 176.117 0.170 0.000 1.235 7 I CA -0.757 60.609 61.300 0.109 0.000 1.021 7 I CB 2.468 40.509 38.000 0.068 0.000 1.259 7 I HN 0.440 nan 8.210 nan 0.000 0.427 8 Q N 4.148 124.102 119.800 0.258 0.000 2.263 8 Q HA 0.480 4.820 4.340 0.000 0.000 0.262 8 Q C -1.655 174.619 176.000 0.457 0.000 0.984 8 Q CA -0.620 55.379 55.803 0.328 0.000 0.813 8 Q CB 3.458 32.389 28.738 0.321 0.000 1.299 8 Q HN 0.381 nan 8.270 nan 0.000 0.428 9 V N 3.921 124.075 119.914 0.401 0.000 2.398 9 V HA 0.634 4.754 4.120 0.000 0.000 0.286 9 V C -0.850 175.570 176.094 0.543 0.000 1.026 9 V CA -0.487 62.023 62.300 0.350 0.000 0.868 9 V CB 0.173 32.167 31.823 0.286 0.000 0.982 9 V HN 0.725 nan 8.190 nan 0.000 0.443 10 Y N 1.674 122.056 120.300 0.136 0.000 2.750 10 Y HA 0.775 5.325 4.550 0.000 0.000 0.335 10 Y C -0.354 175.503 175.900 -0.072 0.000 1.252 10 Y CA -1.357 56.849 58.100 0.177 0.000 1.064 10 Y CB 1.016 39.583 38.460 0.179 0.000 1.321 10 Y HN 0.550 nan 8.280 nan 0.000 0.451 11 S N 0.657 116.439 115.700 0.138 0.000 2.593 11 S HA 0.462 4.932 4.470 0.000 0.000 0.297 11 S C 0.713 175.373 174.600 0.101 0.000 1.112 11 S CA -0.511 57.691 58.200 0.003 0.000 1.043 11 S CB 2.224 65.527 63.200 0.173 0.000 1.054 11 S HN 1.040 nan 8.310 nan 0.000 0.516 12 R N 0.777 121.275 120.500 -0.003 0.000 2.073 12 R HA -0.058 4.282 4.340 0.000 0.000 0.234 12 R C 0.188 176.316 176.300 -0.286 0.000 1.134 12 R CA 1.278 57.263 56.100 -0.191 0.000 0.952 12 R CB -0.217 29.862 30.300 -0.368 0.000 0.850 12 R HN 0.795 nan 8.270 nan 0.000 0.433 13 H N -0.122 119.038 119.070 0.150 0.000 2.651 13 H HA 0.314 4.870 4.556 0.000 0.000 0.353 13 H C -2.305 173.117 175.328 0.157 0.000 1.178 13 H CA -2.651 53.473 56.048 0.127 0.000 1.224 13 H CB 1.260 31.084 29.762 0.103 0.000 1.702 13 H HN 0.153 nan 8.280 nan 0.000 0.550 14 P HA 0.039 nan 4.420 nan 0.000 0.263 14 P C -0.260 177.172 177.300 0.220 0.000 1.195 14 P CA -0.155 63.074 63.100 0.215 0.000 0.762 14 P CB 0.196 31.985 31.700 0.149 0.000 0.799 15 A N 3.628 126.616 122.820 0.279 0.000 2.567 15 A HA 0.008 4.328 4.320 0.000 0.000 0.240 15 A C 0.477 178.154 177.584 0.156 0.000 1.053 15 A CA 0.511 52.718 52.037 0.284 0.000 0.755 15 A CB -0.473 18.798 19.000 0.452 0.000 0.978 15 A HN 0.666 nan 8.150 nan 0.000 0.507 16 E N 2.978 123.238 120.200 0.100 0.000 2.361 16 E HA 0.094 4.444 4.350 0.000 0.000 0.270 16 E C -1.035 175.575 176.600 0.017 0.000 0.911 16 E CA -0.687 55.744 56.400 0.051 0.000 0.818 16 E CB 0.508 30.228 29.700 0.033 0.000 1.332 16 E HN 0.818 nan 8.360 nan 0.000 0.402 17 N N 2.275 120.992 118.700 0.028 0.000 2.294 17 N HA -0.033 4.707 4.740 0.000 0.000 0.263 17 N C 0.891 176.393 175.510 -0.012 0.000 1.281 17 N CA 1.934 54.991 53.050 0.012 0.000 0.846 17 N CB 1.147 39.653 38.487 0.031 0.000 1.061 17 N HN 0.943 nan 8.380 nan 0.000 0.478 18 G N 2.155 110.933 108.800 -0.037 0.000 2.284 18 G HA2 -0.246 3.715 3.960 0.000 0.000 0.216 18 G HA3 -0.246 3.715 3.960 0.000 0.000 0.216 18 G C -0.068 174.797 174.900 -0.059 0.000 1.009 18 G CA -0.301 44.776 45.100 -0.038 0.000 0.625 18 G HN 0.523 nan 8.290 nan 0.000 0.501 19 K N 2.026 122.384 120.400 -0.071 0.000 2.211 19 K HA 0.551 4.871 4.320 0.000 0.000 0.275 19 K C 0.674 177.197 176.600 -0.129 0.000 1.024 19 K CA 0.234 56.476 56.287 -0.076 0.000 0.887 19 K CB 1.650 34.120 32.500 -0.051 0.000 1.084 19 K HN 0.483 nan 8.250 nan 0.000 0.463 20 S N 2.564 118.194 115.700 -0.116 0.000 2.568 20 S HA 0.061 4.531 4.470 0.000 0.000 0.282 20 S C 0.110 174.658 174.600 -0.086 0.000 1.338 20 S CA -0.346 57.762 58.200 -0.154 0.000 1.045 20 S CB 0.705 63.843 63.200 -0.103 0.000 0.873 20 S HN 0.722 nan 8.310 nan 0.000 0.516 21 N N 0.244 118.878 118.700 -0.111 0.000 3.550 21 N HA 0.539 5.279 4.740 0.000 0.000 0.345 21 N C -1.991 173.681 175.510 0.269 0.000 1.647 21 N CA -0.662 52.501 53.050 0.189 0.000 0.737 21 N CB 1.030 39.590 38.487 0.121 0.000 2.178 21 N HN 0.603 nan 8.380 nan 0.000 0.638 22 F N 1.089 121.221 119.950 0.303 0.000 2.557 22 F HA 0.445 4.972 4.527 0.000 0.000 0.316 22 F C -0.293 175.386 175.800 -0.203 0.000 1.141 22 F CA -0.638 57.434 58.000 0.119 0.000 0.922 22 F CB 1.560 40.580 39.000 0.033 0.000 1.194 22 F HN 0.218 nan 8.300 nan 0.000 0.443 23 L N 5.578 126.452 121.223 -0.583 0.000 2.281 23 L HA 0.471 4.811 4.340 0.000 0.000 0.285 23 L C -0.690 175.896 176.870 -0.474 0.000 1.074 23 L CA 0.040 54.264 54.840 -1.026 0.000 0.817 23 L CB 0.102 41.216 42.059 -1.575 0.000 1.168 23 L HN 0.456 nan 8.230 nan 0.000 0.434 24 N N 3.693 122.075 118.700 -0.530 0.000 2.314 24 N HA 0.411 5.151 4.740 0.000 0.000 0.304 24 N C -1.485 173.826 175.510 -0.332 0.000 1.073 24 N CA -0.368 52.412 53.050 -0.450 0.000 0.822 24 N CB 1.977 39.913 38.487 -0.919 0.000 1.280 24 N HN 0.581 nan 8.380 nan 0.000 0.489 25 c N 3.306 121.885 118.600 -0.036 0.000 2.455 25 c HA 0.367 4.937 4.570 0.000 0.000 0.321 25 c C -1.038 173.238 174.090 0.309 0.000 1.102 25 c CA -0.753 55.645 56.329 0.114 0.000 1.413 25 c CB -1.337 41.213 42.510 0.068 0.000 1.952 25 c HN 0.681 nan 8.230 nan 0.000 0.428 26 Y N 5.611 126.067 120.300 0.261 0.000 2.367 26 Y HA 0.636 5.186 4.550 0.000 0.000 0.342 26 Y C -0.380 175.691 175.900 0.285 0.000 0.979 26 Y CA -0.248 58.048 58.100 0.326 0.000 1.161 26 Y CB 1.047 39.755 38.460 0.412 0.000 1.155 26 Y HN 0.512 nan 8.280 nan 0.000 0.503 27 V N 6.554 126.436 119.914 -0.054 0.000 2.417 27 V HA 0.668 4.789 4.120 0.000 0.000 0.291 27 V C -0.524 175.598 176.094 0.047 0.000 1.024 27 V CA -0.354 61.938 62.300 -0.014 0.000 0.861 27 V CB 1.197 33.006 31.823 -0.023 0.000 0.985 27 V HN 0.867 nan 8.190 nan 0.000 0.436 28 S N 2.021 117.788 115.700 0.111 0.000 2.671 28 S HA 0.801 5.271 4.470 0.000 0.000 0.277 28 S C 0.617 175.347 174.600 0.217 0.000 1.165 28 S CA -0.068 58.212 58.200 0.132 0.000 0.822 28 S CB 1.603 64.730 63.200 -0.122 0.000 1.150 28 S HN 2.161 nan 8.310 nan 0.000 0.479 29 G N 0.249 109.095 108.800 0.076 0.000 2.166 29 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 29 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 29 G C -0.150 174.826 174.900 0.127 0.000 0.986 29 G CA 0.843 45.988 45.100 0.075 0.000 0.683 29 G HN 1.503 nan 8.290 nan 0.000 0.527 30 F N -1.238 118.758 119.950 0.078 0.000 2.411 30 F HA 0.908 5.435 4.527 0.000 0.000 0.324 30 F C 0.286 176.252 175.800 0.278 0.000 1.086 30 F CA -1.725 56.292 58.000 0.028 0.000 1.028 30 F CB 1.216 40.035 39.000 -0.302 0.000 1.284 30 F HN 0.220 nan 8.300 nan 0.000 0.501 31 H N 0.506 119.844 119.070 0.447 0.000 3.153 31 H HA 0.237 4.794 4.556 0.000 0.000 0.323 31 H C -3.076 172.550 175.328 0.497 0.000 1.096 31 H CA -1.280 55.051 56.048 0.472 0.000 1.385 31 H CB 2.662 32.560 29.762 0.226 0.000 2.027 31 H HN 0.505 nan 8.280 nan 0.000 0.499 32 P HA 0.003 nan 4.420 nan 0.000 0.282 32 P C 0.752 178.190 177.300 0.229 0.000 1.286 32 P CA 0.106 63.270 63.100 0.107 0.000 0.777 32 P CB 0.775 32.535 31.700 0.101 0.000 1.184 33 S N -2.122 113.471 115.700 -0.179 0.000 2.428 33 S HA -0.067 4.403 4.470 0.000 0.000 0.230 33 S C 0.516 175.135 174.600 0.031 0.000 1.014 33 S CA 0.319 58.301 58.200 -0.364 0.000 0.957 33 S CB -1.008 61.511 63.200 -1.135 0.000 0.784 33 S HN 0.407 nan 8.310 nan 0.000 0.499 34 D N 1.958 122.366 120.400 0.012 0.000 2.502 34 D HA 0.238 4.878 4.640 0.000 0.000 0.249 34 D C -0.377 175.964 176.300 0.068 0.000 1.188 34 D CA 0.732 54.736 54.000 0.007 0.000 0.890 34 D CB 0.451 41.233 40.800 -0.030 0.000 1.140 34 D HN 0.405 nan 8.370 nan 0.000 0.505 35 I N 0.914 121.475 120.570 -0.015 0.000 2.775 35 I HA 0.102 4.272 4.170 0.000 0.000 0.295 35 I C -1.192 174.832 176.117 -0.154 0.000 1.287 35 I CA -0.721 60.525 61.300 -0.090 0.000 1.029 35 I CB 2.218 39.998 38.000 -0.367 0.000 1.282 35 I HN 0.112 nan 8.210 nan 0.000 0.426 36 E N 6.032 126.130 120.200 -0.169 0.000 2.151 36 E HA 0.569 4.919 4.350 0.000 0.000 0.275 36 E C -1.421 174.998 176.600 -0.302 0.000 0.936 36 E CA -0.698 55.587 56.400 -0.192 0.000 0.777 36 E CB 2.613 32.236 29.700 -0.128 0.000 1.108 36 E HN 0.240 nan 8.360 nan 0.000 0.401 37 V N 3.726 123.369 119.914 -0.451 0.000 2.623 37 V HA 0.317 4.437 4.120 0.000 0.000 0.304 37 V C -0.825 174.981 176.094 -0.480 0.000 1.054 37 V CA -0.831 61.093 62.300 -0.627 0.000 0.882 37 V CB 2.026 33.051 31.823 -1.329 0.000 1.002 37 V HN 0.682 nan 8.190 nan 0.000 0.424 38 D N 3.607 123.837 120.400 -0.282 0.000 2.780 38 D HA 0.534 5.174 4.640 0.000 0.000 0.242 38 D C -1.116 175.122 176.300 -0.103 0.000 1.135 38 D CA -0.442 53.465 54.000 -0.154 0.000 0.859 38 D CB 2.990 43.730 40.800 -0.100 0.000 1.530 38 D HN 0.199 nan 8.370 nan 0.000 0.493 39 L N 1.791 122.978 121.223 -0.059 0.000 2.289 39 L HA 0.445 4.785 4.340 0.000 0.000 0.285 39 L C -0.272 176.596 176.870 -0.004 0.000 1.049 39 L CA -0.288 54.532 54.840 -0.033 0.000 0.804 39 L CB 1.010 43.042 42.059 -0.045 0.000 1.195 39 L HN 0.190 nan 8.230 nan 0.000 0.428 40 L N 3.565 124.801 121.223 0.023 0.000 2.346 40 L HA 0.595 4.935 4.340 0.000 0.000 0.274 40 L C -0.217 176.665 176.870 0.021 0.000 1.007 40 L CA -0.814 54.036 54.840 0.017 0.000 0.818 40 L CB 1.825 43.887 42.059 0.004 0.000 1.284 40 L HN 0.521 nan 8.230 nan 0.000 0.424 41 K N 3.356 123.724 120.400 -0.054 0.000 2.535 41 K HA 0.285 4.605 4.320 0.000 0.000 0.253 41 K C -0.429 176.056 176.600 -0.191 0.000 0.953 41 K CA -0.439 55.702 56.287 -0.243 0.000 0.863 41 K CB 0.669 33.072 32.500 -0.161 0.000 1.111 41 K HN 0.680 nan 8.250 nan 0.000 0.431 42 N N 3.222 121.794 118.700 -0.213 0.000 2.725 42 N HA -0.222 4.519 4.740 0.000 0.000 0.249 42 N C 0.581 176.051 175.510 -0.065 0.000 1.103 42 N CA 1.474 54.453 53.050 -0.119 0.000 0.707 42 N CB -1.199 37.222 38.487 -0.109 0.000 1.043 42 N HN 1.117 nan 8.380 nan 0.000 0.553 43 G N -0.829 107.941 108.800 -0.051 0.000 2.268 43 G HA2 -0.325 3.636 3.960 0.000 0.000 0.240 43 G HA3 -0.325 3.636 3.960 0.000 0.000 0.240 43 G C -0.172 174.712 174.900 -0.027 0.000 1.010 43 G CA 0.579 45.662 45.100 -0.029 0.000 0.618 43 G HN 0.536 nan 8.290 nan 0.000 0.516 44 E N 1.398 121.578 120.200 -0.033 0.000 2.227 44 E HA 0.451 4.801 4.350 0.000 0.000 0.282 44 E C 0.714 177.302 176.600 -0.020 0.000 1.015 44 E CA -0.777 55.609 56.400 -0.024 0.000 0.823 44 E CB 0.750 30.436 29.700 -0.023 0.000 1.081 44 E HN 0.646 nan 8.360 nan 0.000 0.396 45 R N 3.162 123.652 120.500 -0.017 0.000 2.543 45 R HA 0.251 4.591 4.340 0.000 0.000 0.277 45 R C -0.265 176.031 176.300 -0.007 0.000 1.074 45 R CA -0.256 55.836 56.100 -0.014 0.000 1.076 45 R CB 0.289 30.576 30.300 -0.021 0.000 0.993 45 R HN 0.402 nan 8.270 nan 0.000 0.459 46 I N 1.427 121.997 120.570 -0.001 0.000 2.834 46 I HA 0.093 4.263 4.170 0.000 0.000 0.305 46 I C 0.903 177.018 176.117 -0.002 0.000 1.008 46 I CA -0.268 61.034 61.300 0.004 0.000 1.273 46 I CB 1.408 39.414 38.000 0.011 0.000 1.432 46 I HN 0.800 nan 8.210 nan 0.000 0.557 47 E N 1.577 121.775 120.200 -0.003 0.000 2.541 47 E HA 0.029 4.379 4.350 0.000 0.000 0.219 47 E C 0.887 177.481 176.600 -0.010 0.000 0.922 47 E CA 0.161 56.559 56.400 -0.003 0.000 1.095 47 E CB 0.291 29.989 29.700 -0.002 0.000 1.112 47 E HN 0.334 nan 8.360 nan 0.000 0.516 48 K N 0.657 121.046 120.400 -0.019 0.000 2.790 48 K HA 0.185 4.505 4.320 0.000 0.000 0.229 48 K C -1.018 175.541 176.600 -0.068 0.000 1.040 48 K CA -0.038 56.228 56.287 -0.036 0.000 1.211 48 K CB -0.319 32.162 32.500 -0.032 0.000 1.002 48 K HN -0.069 nan 8.250 nan 0.000 0.479 49 V N 1.553 121.435 119.914 -0.054 0.000 2.407 49 V HA 0.255 4.375 4.120 0.000 0.000 0.278 49 V C 0.165 176.193 176.094 -0.111 0.000 1.037 49 V CA -0.582 61.672 62.300 -0.075 0.000 0.900 49 V CB 1.314 33.149 31.823 0.020 0.000 0.983 49 V HN 0.337 nan 8.190 nan 0.000 0.459 50 E N 3.839 123.827 120.200 -0.353 0.000 2.264 50 E HA 0.654 5.004 4.350 0.000 0.000 0.260 50 E C -0.972 175.355 176.600 -0.454 0.000 0.961 50 E CA -0.773 55.351 56.400 -0.461 0.000 0.834 50 E CB 2.027 31.279 29.700 -0.745 0.000 1.230 50 E HN 0.908 nan 8.360 nan 0.000 0.412 51 H N -1.851 116.981 119.070 -0.396 0.000 3.016 51 H HA 0.415 4.971 4.556 0.000 0.000 0.362 51 H C -0.906 174.377 175.328 -0.075 0.000 1.233 51 H CA -0.999 54.799 56.048 -0.416 0.000 1.124 51 H CB 0.941 29.964 29.762 -1.233 0.000 1.850 51 H HN 0.546 nan 8.280 nan 0.000 0.549 52 S N 0.686 116.425 115.700 0.065 0.000 2.661 52 S HA 0.137 4.607 4.470 0.000 0.000 0.265 52 S C -0.154 174.458 174.600 0.020 0.000 1.225 52 S CA -0.833 57.395 58.200 0.046 0.000 0.986 52 S CB 0.676 63.942 63.200 0.110 0.000 1.008 52 S HN 0.599 nan 8.310 nan 0.000 0.565 53 D N 1.061 121.465 120.400 0.005 0.000 2.348 53 D HA 0.172 4.812 4.640 0.000 0.000 0.253 53 D C 0.042 176.350 176.300 0.013 0.000 1.161 53 D CA -0.313 53.692 54.000 0.008 0.000 0.876 53 D CB 0.714 41.507 40.800 -0.010 0.000 1.160 53 D HN 0.457 nan 8.370 nan 0.000 0.459 54 L N 2.633 123.875 121.223 0.032 0.000 2.706 54 L HA -0.069 4.271 4.340 0.000 0.000 0.282 54 L C 0.094 176.937 176.870 -0.044 0.000 1.219 54 L CA 1.050 55.888 54.840 -0.003 0.000 0.935 54 L CB -0.081 41.968 42.059 -0.016 0.000 1.204 54 L HN 0.238 nan 8.230 nan 0.000 0.491 55 S N 4.086 119.642 115.700 -0.241 0.000 2.661 55 S HA 0.874 5.344 4.470 0.000 0.000 0.285 55 S C -0.942 173.347 174.600 -0.520 0.000 1.138 55 S CA -0.592 57.360 58.200 -0.413 0.000 0.855 55 S CB 0.915 63.802 63.200 -0.522 0.000 1.136 55 S HN 0.517 nan 8.310 nan 0.000 0.484 56 F N -0.220 119.595 119.950 -0.225 0.000 2.620 56 F HA 0.857 5.384 4.527 0.000 0.000 0.320 56 F C 0.003 175.896 175.800 0.156 0.000 1.069 56 F CA -0.944 56.992 58.000 -0.108 0.000 0.953 56 F CB 0.763 39.620 39.000 -0.237 0.000 1.322 56 F HN 0.394 nan 8.300 nan 0.000 0.479 57 S N 0.353 116.288 115.700 0.391 0.000 2.686 57 S HA 0.235 4.705 4.470 0.000 0.000 0.270 57 S C 1.114 175.730 174.600 0.026 0.000 1.194 57 S CA -0.662 57.647 58.200 0.182 0.000 0.990 57 S CB 1.228 64.486 63.200 0.097 0.000 1.029 57 S HN 0.820 nan 8.310 nan 0.000 0.560 58 K N 0.950 121.279 120.400 -0.118 0.000 2.152 58 K HA -0.175 4.145 4.320 0.000 0.000 0.206 58 K C 0.749 177.053 176.600 -0.493 0.000 1.048 58 K CA 1.798 57.906 56.287 -0.298 0.000 0.933 58 K CB -0.232 32.153 32.500 -0.193 0.000 0.721 58 K HN 0.662 nan 8.250 nan 0.000 0.447 59 D N -1.558 118.674 120.400 -0.279 0.000 2.325 59 D HA -0.105 4.535 4.640 0.000 0.000 0.234 59 D C -0.400 175.839 176.300 -0.103 0.000 1.122 59 D CA -0.095 53.781 54.000 -0.206 0.000 0.850 59 D CB -0.731 40.033 40.800 -0.060 0.000 0.921 59 D HN 0.449 nan 8.370 nan 0.000 0.513 60 W N 0.269 121.513 121.300 -0.094 0.000 2.589 60 W HA -0.284 4.376 4.660 0.000 0.000 0.272 60 W C 0.297 176.568 176.519 -0.412 0.000 1.060 60 W CA 0.452 57.596 57.345 -0.335 0.000 0.533 60 W CB -2.574 26.644 29.460 -0.404 0.000 2.084 60 W HN 0.226 nan 8.180 nan 0.000 1.371 61 S N 0.275 115.936 115.700 -0.064 0.000 2.565 61 S HA 0.670 5.140 4.470 0.000 0.000 0.274 61 S C -0.124 174.335 174.600 -0.235 0.000 1.309 61 S CA -0.819 57.300 58.200 -0.134 0.000 1.043 61 S CB 0.992 64.180 63.200 -0.020 0.000 0.939 61 S HN 0.062 nan 8.310 nan 0.000 0.504 62 F N 1.495 121.267 119.950 -0.297 0.000 2.370 62 F HA 0.585 5.112 4.527 0.000 0.000 0.319 62 F C 0.186 175.597 175.800 -0.649 0.000 1.129 62 F CA -0.620 57.053 58.000 -0.545 0.000 1.109 62 F CB 0.667 39.159 39.000 -0.848 0.000 1.262 62 F HN 0.769 nan 8.300 nan 0.000 0.534 63 Y N -0.730 119.508 120.300 -0.103 0.000 2.521 63 Y HA 0.779 5.329 4.550 0.000 0.000 0.332 63 Y C -2.130 173.893 175.900 0.205 0.000 1.121 63 Y CA -1.777 56.325 58.100 0.004 0.000 1.037 63 Y CB 0.820 39.252 38.460 -0.046 0.000 1.330 63 Y HN 0.478 nan 8.280 nan 0.000 0.452 64 L N 3.931 125.404 121.223 0.417 0.000 2.409 64 L HA 0.596 4.937 4.340 0.000 0.000 0.262 64 L C -1.596 175.555 176.870 0.468 0.000 0.992 64 L CA -1.187 53.890 54.840 0.394 0.000 0.817 64 L CB 2.593 44.898 42.059 0.408 0.000 1.350 64 L HN 0.749 nan 8.230 nan 0.000 0.411 65 L N 2.115 123.585 121.223 0.411 0.000 2.294 65 L HA 0.511 4.851 4.340 0.000 0.000 0.283 65 L C -1.460 175.609 176.870 0.332 0.000 1.015 65 L CA 0.042 55.155 54.840 0.455 0.000 0.831 65 L CB 0.711 42.989 42.059 0.365 0.000 1.217 65 L HN 0.261 nan 8.230 nan 0.000 0.420 66 Y N 5.847 126.327 120.300 0.300 0.000 2.328 66 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 66 Y C -0.351 175.677 175.900 0.214 0.000 1.008 66 Y CA -0.125 58.106 58.100 0.219 0.000 1.129 66 Y CB 1.032 39.537 38.460 0.075 0.000 1.185 66 Y HN 0.623 nan 8.280 nan 0.000 0.476 67 Y N -0.716 119.647 120.300 0.104 0.000 2.669 67 Y HA 0.879 5.429 4.550 0.000 0.000 0.335 67 Y C -0.699 175.234 175.900 0.056 0.000 1.116 67 Y CA -1.906 56.222 58.100 0.045 0.000 1.081 67 Y CB 1.758 40.263 38.460 0.075 0.000 1.297 67 Y HN 0.456 nan 8.280 nan 0.000 0.484 68 T N 0.310 114.924 114.554 0.100 0.000 3.343 68 T HA 0.160 4.510 4.350 0.000 0.000 0.383 68 T C -1.778 172.780 174.700 -0.238 0.000 1.615 68 T CA -0.681 61.374 62.100 -0.075 0.000 1.153 68 T CB 1.029 69.817 68.868 -0.134 0.000 1.434 68 T HN 0.931 nan 8.240 nan 0.000 0.476 69 E N 2.722 122.638 120.200 -0.473 0.000 2.392 69 E HA 0.541 4.891 4.350 0.000 0.000 0.264 69 E C -0.568 175.936 176.600 -0.161 0.000 1.024 69 E CA -0.125 55.827 56.400 -0.747 0.000 0.903 69 E CB 0.372 29.628 29.700 -0.740 0.000 0.963 69 E HN 0.440 nan 8.360 nan 0.000 0.432 70 F N -0.241 119.461 119.950 -0.413 0.000 2.773 70 F HA 0.433 4.960 4.527 0.000 0.000 0.314 70 F C -1.583 174.082 175.800 -0.224 0.000 1.160 70 F CA -1.252 56.583 58.000 -0.275 0.000 0.920 70 F CB 1.101 39.881 39.000 -0.368 0.000 1.323 70 F HN 0.123 nan 8.300 nan 0.000 0.457 71 T N 3.890 118.159 114.554 -0.476 0.000 2.912 71 T HA 0.451 4.801 4.350 0.000 0.000 0.326 71 T C -2.904 171.497 174.700 -0.498 0.000 1.080 71 T CA -1.124 60.669 62.100 -0.511 0.000 1.000 71 T CB 1.219 69.973 68.868 -0.189 0.000 1.008 71 T HN 0.484 nan 8.240 nan 0.000 0.473 72 P HA 0.187 nan 4.420 nan 0.000 0.271 72 P C -0.084 177.240 177.300 0.041 0.000 1.220 72 P CA -0.057 62.913 63.100 -0.217 0.000 0.768 72 P CB 0.671 32.314 31.700 -0.096 0.000 0.848 73 T N -0.956 113.714 114.554 0.194 0.000 2.883 73 T HA 0.300 4.650 4.350 0.000 0.000 0.284 73 T C 0.948 175.739 174.700 0.151 0.000 1.041 73 T CA -0.446 61.734 62.100 0.134 0.000 1.007 73 T CB 1.704 70.640 68.868 0.113 0.000 1.220 73 T HN 0.215 nan 8.240 nan 0.000 0.552 74 E N 0.238 120.494 120.200 0.093 0.000 2.230 74 E HA 0.002 4.352 4.350 0.000 0.000 0.192 74 E C 1.787 178.430 176.600 0.070 0.000 0.987 74 E CA 0.939 57.383 56.400 0.073 0.000 0.841 74 E CB -0.001 29.725 29.700 0.043 0.000 0.783 74 E HN 0.607 nan 8.360 nan 0.000 0.481 75 K N -0.135 120.307 120.400 0.070 0.000 2.354 75 K HA 0.079 4.399 4.320 0.000 0.000 0.194 75 K C -0.450 176.180 176.600 0.050 0.000 1.045 75 K CA 0.133 56.450 56.287 0.050 0.000 1.026 75 K CB 0.070 32.589 32.500 0.031 0.000 0.866 75 K HN -0.040 nan 8.250 nan 0.000 0.530 76 D N 2.939 123.392 120.400 0.089 0.000 2.312 76 D HA 0.140 4.780 4.640 0.000 0.000 0.252 76 D C -0.484 175.852 176.300 0.059 0.000 1.150 76 D CA 0.199 54.217 54.000 0.030 0.000 0.870 76 D CB 1.217 42.069 40.800 0.087 0.000 1.153 76 D HN 0.053 nan 8.370 nan 0.000 0.457 77 E N 2.153 122.292 120.200 -0.102 0.000 2.151 77 E HA 0.284 4.634 4.350 0.000 0.000 0.275 77 E C -0.679 175.843 176.600 -0.129 0.000 0.936 77 E CA -0.600 55.810 56.400 0.017 0.000 0.777 77 E CB 1.191 30.904 29.700 0.021 0.000 1.108 77 E HN 0.326 nan 8.360 nan 0.000 0.401 78 Y N 0.358 120.834 120.300 0.294 0.000 2.509 78 Y HA 0.714 5.264 4.550 0.000 0.000 0.341 78 Y C 0.410 176.435 175.900 0.209 0.000 1.038 78 Y CA -0.784 57.449 58.100 0.222 0.000 1.089 78 Y CB 2.065 40.641 38.460 0.193 0.000 1.241 78 Y HN 0.587 nan 8.280 nan 0.000 0.468 79 A N 0.284 123.253 122.820 0.250 0.000 2.529 79 A HA 0.748 5.068 4.320 0.000 0.000 0.296 79 A C -1.867 175.772 177.584 0.092 0.000 1.205 79 A CA -0.737 51.403 52.037 0.173 0.000 0.671 79 A CB 1.236 20.305 19.000 0.114 0.000 1.301 79 A HN 0.828 nan 8.150 nan 0.000 0.450 80 c N 0.559 119.197 118.600 0.062 0.000 2.446 80 c HA 0.759 5.329 4.570 0.000 0.000 0.329 80 c C -0.268 173.812 174.090 -0.017 0.000 1.166 80 c CA -0.500 55.833 56.329 0.007 0.000 1.341 80 c CB 0.311 42.828 42.510 0.011 0.000 1.970 80 c HN 0.854 nan 8.230 nan 0.000 0.452 81 R N 4.956 125.425 120.500 -0.052 0.000 2.255 81 R HA 0.724 5.064 4.340 0.000 0.000 0.326 81 R C -1.500 174.733 176.300 -0.112 0.000 0.986 81 R CA -0.216 55.847 56.100 -0.062 0.000 0.847 81 R CB 1.082 31.349 30.300 -0.055 0.000 1.111 81 R HN 0.649 nan 8.270 nan 0.000 0.452 82 V N 4.954 124.807 119.914 -0.101 0.000 2.487 82 V HA 0.342 4.462 4.120 0.000 0.000 0.298 82 V C -0.385 175.648 176.094 -0.101 0.000 1.028 82 V CA -0.962 61.251 62.300 -0.144 0.000 0.860 82 V CB 1.685 33.417 31.823 -0.151 0.000 0.991 82 V HN 0.740 nan 8.190 nan 0.000 0.427 83 N N 2.798 121.432 118.700 -0.111 0.000 2.314 83 N HA 0.536 5.276 4.740 0.000 0.000 0.304 83 N C -1.351 174.153 175.510 -0.010 0.000 1.073 83 N CA -0.354 52.661 53.050 -0.058 0.000 0.822 83 N CB 1.875 40.322 38.487 -0.067 0.000 1.280 83 N HN 0.941 nan 8.380 nan 0.000 0.489 84 H N 1.409 120.417 119.070 -0.105 0.000 3.068 84 H HA 0.076 4.632 4.556 0.000 0.000 0.342 84 H C 0.238 175.544 175.328 -0.038 0.000 1.284 84 H CA -0.462 55.530 56.048 -0.093 0.000 1.181 84 H CB 1.590 31.281 29.762 -0.118 0.000 1.898 84 H HN 0.260 nan 8.280 nan 0.000 0.540 85 V N 3.125 122.650 119.914 -0.649 0.000 2.370 85 V HA -0.257 3.863 4.120 0.000 0.000 0.252 85 V C 2.115 178.115 176.094 -0.157 0.000 1.068 85 V CA 3.256 65.336 62.300 -0.367 0.000 1.061 85 V CB -0.648 30.946 31.823 -0.381 0.000 0.656 85 V HN 0.902 nan 8.190 nan 0.000 0.455 86 T N -2.076 112.458 114.554 -0.033 0.000 3.160 86 T HA 0.177 4.527 4.350 0.000 0.000 0.257 86 T C 0.389 175.152 174.700 0.104 0.000 1.147 86 T CA 0.231 62.411 62.100 0.134 0.000 1.064 86 T CB -0.535 68.509 68.868 0.294 0.000 0.949 86 T HN 0.390 nan 8.240 nan 0.000 0.526 87 L N 1.243 122.507 121.223 0.068 0.000 2.362 87 L HA 0.481 4.821 4.340 0.000 0.000 0.271 87 L C 0.955 177.833 176.870 0.013 0.000 1.002 87 L CA -0.823 54.043 54.840 0.045 0.000 0.818 87 L CB 2.241 44.329 42.059 0.047 0.000 1.298 87 L HN 0.139 nan 8.230 nan 0.000 0.420 88 S N 0.266 115.973 115.700 0.011 0.000 2.540 88 S HA 0.147 4.618 4.470 0.000 0.000 0.218 88 S C 0.120 174.719 174.600 -0.002 0.000 0.977 88 S CA -0.251 57.950 58.200 0.001 0.000 0.918 88 S CB 0.279 63.482 63.200 0.004 0.000 0.806 88 S HN 0.640 nan 8.310 nan 0.000 0.496 89 Q N 1.194 120.994 119.800 0.001 0.000 2.281 89 Q HA 0.502 4.842 4.340 0.000 0.000 0.263 89 Q C -3.338 172.659 176.000 -0.005 0.000 0.989 89 Q CA -1.451 54.350 55.803 -0.003 0.000 0.852 89 Q CB 1.689 30.428 28.738 0.001 0.000 1.337 89 Q HN -0.017 nan 8.270 nan 0.000 0.418 90 P HA 0.001 nan 4.420 nan 0.000 0.264 90 P C -1.351 175.940 177.300 -0.015 0.000 1.183 90 P CA 0.117 63.205 63.100 -0.021 0.000 0.763 90 P CB 0.448 32.131 31.700 -0.029 0.000 0.807 91 K N 4.072 124.462 120.400 -0.018 0.000 2.240 91 K HA 0.326 4.647 4.320 0.000 0.000 0.271 91 K C -0.560 176.035 176.600 -0.008 0.000 1.018 91 K CA -0.508 55.774 56.287 -0.007 0.000 0.874 91 K CB 0.407 32.906 32.500 -0.002 0.000 1.098 91 K HN 0.335 nan 8.250 nan 0.000 0.458 92 I N 4.881 125.453 120.570 0.004 0.000 2.385 92 I HA 0.255 4.425 4.170 0.000 0.000 0.294 92 I C -0.401 175.736 176.117 0.033 0.000 0.988 92 I CA -0.813 60.495 61.300 0.014 0.000 1.265 92 I CB 1.611 39.620 38.000 0.015 0.000 1.388 92 I HN 0.338 nan 8.210 nan 0.000 0.480 93 V N 6.793 126.738 119.914 0.051 0.000 2.447 93 V HA 0.277 4.398 4.120 0.000 0.000 0.292 93 V C 0.130 176.294 176.094 0.116 0.000 1.021 93 V CA -1.074 61.273 62.300 0.079 0.000 0.850 93 V CB 1.716 33.592 31.823 0.089 0.000 1.005 93 V HN 0.657 nan 8.190 nan 0.000 0.426 94 K N 2.865 123.336 120.400 0.117 0.000 2.258 94 K HA 0.190 4.510 4.320 0.000 0.000 0.264 94 K C -0.502 176.241 176.600 0.237 0.000 1.007 94 K CA -0.377 56.006 56.287 0.161 0.000 0.941 94 K CB 1.143 33.708 32.500 0.108 0.000 0.966 94 K HN 0.659 nan 8.250 nan 0.000 0.480 95 W N 3.762 125.133 121.300 0.118 0.000 2.335 95 W HA 0.112 4.772 4.660 0.000 0.000 0.306 95 W C -0.649 175.951 176.519 0.134 0.000 1.216 95 W CA -0.308 57.116 57.345 0.132 0.000 1.237 95 W CB 0.487 30.039 29.460 0.152 0.000 1.243 95 W HN 0.440 nan 8.180 nan 0.000 0.493 96 D N 4.666 124.873 120.400 -0.321 0.000 2.248 96 D HA 0.274 4.914 4.640 0.000 0.000 0.246 96 D C 1.105 177.015 176.300 -0.649 0.000 1.027 96 D CA -0.366 53.370 54.000 -0.440 0.000 0.853 96 D CB 1.666 42.385 40.800 -0.136 0.000 1.243 96 D HN 0.547 nan 8.370 nan 0.000 0.462 97 R N 1.622 121.748 120.500 -0.623 0.000 2.073 97 R HA -0.091 4.249 4.340 0.000 0.000 0.229 97 R C 0.385 176.655 176.300 -0.050 0.000 1.120 97 R CA 0.809 56.706 56.100 -0.339 0.000 0.967 97 R CB 0.023 30.161 30.300 -0.271 0.000 0.862 97 R HN 0.376 nan 8.270 nan 0.000 0.436 98 D N 0.386 120.748 120.400 -0.064 0.000 3.038 98 D HA 0.186 4.826 4.640 0.000 0.000 0.243 98 D C -0.334 175.974 176.300 0.014 0.000 1.245 98 D CA 0.242 54.239 54.000 -0.005 0.000 0.871 98 D CB 0.111 40.901 40.800 -0.016 0.000 1.089 98 D HN 0.003 nan 8.370 nan 0.000 0.464 99 M N 0.000 119.631 119.600 0.051 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.339 55.300 0.065 0.000 0.988 99 M CB 0.000 32.631 32.600 0.051 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411