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 3eds_1_A DATA FIRST_RESID 52 DATA SEQUENCE LSLYYKKIRE QLGHELIFXP SVAAVIKNEQ GEILFQYPXX XYWSLPAGAI DATA SEQUENCE ELGETPEEAV VREVWEETGL KVQVKKQKGV FGGKEYRYTY SNGDEVEYIV DATA SEQUENCE VVFECEVTSG ELRXXXXXXX KLQYFSLSEK PPLALPYPDK IFL 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 52 L HA 0.000 nan 4.340 nan 0.000 0.249 52 L C 0.000 176.960 176.870 0.151 0.000 1.165 52 L CA 0.000 54.912 54.840 0.120 0.000 0.813 52 L CB 0.000 42.105 42.059 0.077 0.000 0.961 53 S N 1.596 117.435 115.700 0.231 0.000 2.608 53 S HA 0.470 4.941 4.470 0.001 0.000 0.261 53 S C 1.275 175.992 174.600 0.194 0.000 1.314 53 S CA -0.725 57.608 58.200 0.221 0.000 0.992 53 S CB 1.004 64.375 63.200 0.285 0.000 0.935 53 S HN 0.582 nan 8.310 nan 0.000 0.564 54 L N -0.157 121.151 121.223 0.142 0.000 2.127 54 L HA -0.096 4.244 4.340 0.001 0.000 0.211 54 L C 2.404 179.323 176.870 0.080 0.000 1.089 54 L CA 1.796 56.693 54.840 0.096 0.000 0.757 54 L CB -0.812 41.294 42.059 0.077 0.000 0.899 54 L HN 0.827 nan 8.230 nan 0.000 0.434 55 Y N 0.151 120.435 120.300 -0.027 0.000 2.092 55 Y HA -0.292 4.259 4.550 0.001 0.000 0.282 55 Y C 2.531 178.346 175.900 -0.143 0.000 1.126 55 Y CA 1.543 59.555 58.100 -0.147 0.000 1.111 55 Y CB -0.615 37.656 38.460 -0.314 0.000 0.987 55 Y HN -0.029 nan 8.280 nan 0.000 0.489 56 Y N 0.941 121.275 120.300 0.057 0.000 2.274 56 Y HA -0.185 4.366 4.550 0.001 0.000 0.290 56 Y C 2.612 178.474 175.900 -0.063 0.000 1.145 56 Y CA 1.827 59.917 58.100 -0.015 0.000 1.203 56 Y CB -0.515 38.036 38.460 0.152 0.000 0.984 56 Y HN 0.156 nan 8.280 nan 0.000 0.533 57 K N 0.759 121.220 120.400 0.103 0.000 2.103 57 K HA -0.220 4.101 4.320 0.001 0.000 0.204 57 K C 2.102 178.683 176.600 -0.031 0.000 1.052 57 K CA 1.494 57.804 56.287 0.038 0.000 0.945 57 K CB -0.031 32.497 32.500 0.047 0.000 0.722 57 K HN 0.082 nan 8.250 nan 0.000 0.443 58 K N 0.973 121.322 120.400 -0.086 0.000 2.103 58 K HA -0.023 4.298 4.320 0.001 0.000 0.204 58 K C 1.932 178.434 176.600 -0.162 0.000 1.052 58 K CA 0.884 57.099 56.287 -0.120 0.000 0.945 58 K CB -0.053 32.365 32.500 -0.136 0.000 0.722 58 K HN 0.105 nan 8.250 nan 0.000 0.443 59 I N 0.888 121.304 120.570 -0.257 0.000 2.252 59 I HA -0.155 4.015 4.170 0.001 0.000 0.245 59 I C 2.246 178.308 176.117 -0.091 0.000 1.102 59 I CA 1.078 62.243 61.300 -0.224 0.000 1.385 59 I CB -0.975 36.833 38.000 -0.320 0.000 1.064 59 I HN 0.204 nan 8.210 nan 0.000 0.414 60 R N 1.664 122.134 120.500 -0.050 0.000 2.096 60 R HA -0.155 4.185 4.340 0.001 0.000 0.235 60 R C 2.050 178.322 176.300 -0.047 0.000 1.127 60 R CA 1.502 57.590 56.100 -0.021 0.000 0.968 60 R CB -0.453 29.846 30.300 -0.001 0.000 0.861 60 R HN 0.399 nan 8.270 nan 0.000 0.440 61 E N -0.148 120.018 120.200 -0.055 0.000 2.085 61 E HA -0.227 4.124 4.350 0.001 0.000 0.194 61 E C 2.031 178.593 176.600 -0.062 0.000 0.994 61 E CA 1.589 57.953 56.400 -0.058 0.000 0.801 61 E CB -0.023 29.646 29.700 -0.052 0.000 0.743 61 E HN 0.535 nan 8.360 nan 0.000 0.453 62 Q N -0.187 119.576 119.800 -0.061 0.000 2.269 62 Q HA 0.027 4.368 4.340 0.001 0.000 0.201 62 Q C 1.899 177.871 176.000 -0.047 0.000 0.946 62 Q CA 0.597 56.368 55.803 -0.054 0.000 0.877 62 Q CB 0.304 29.009 28.738 -0.055 0.000 0.963 62 Q HN 0.282 nan 8.270 nan 0.000 0.472 63 L N -0.648 120.548 121.223 -0.045 0.000 2.607 63 L HA 0.229 4.570 4.340 0.001 0.000 0.228 63 L C 1.191 178.033 176.870 -0.045 0.000 1.123 63 L CA 0.204 55.026 54.840 -0.030 0.000 0.890 63 L CB -0.297 41.759 42.059 -0.006 0.000 1.103 63 L HN 0.324 nan 8.230 nan 0.000 0.468 64 G N 0.890 109.637 108.800 -0.089 0.000 2.561 64 G HA2 -0.364 3.597 3.960 0.001 0.000 0.289 64 G HA3 -0.364 3.597 3.960 0.001 0.000 0.289 64 G C 0.528 175.329 174.900 -0.165 0.000 1.169 64 G CA 0.409 45.396 45.100 -0.188 0.000 0.980 64 G HN 0.339 nan 8.290 nan 0.000 0.550 65 H N 2.475 121.541 119.070 -0.006 0.000 2.539 65 H HA 0.249 4.806 4.556 0.001 0.000 0.269 65 H C 1.143 176.472 175.328 0.002 0.000 0.980 65 H CA 0.815 56.862 56.048 -0.002 0.000 1.152 65 H CB 0.090 29.849 29.762 -0.005 0.000 1.407 65 H HN 0.449 nan 8.280 nan 0.000 0.564 66 E N 1.107 121.363 120.200 0.093 0.000 2.418 66 E HA -0.050 4.301 4.350 0.001 0.000 0.261 66 E C 0.229 176.860 176.600 0.051 0.000 1.070 66 E CA -0.464 55.970 56.400 0.056 0.000 0.931 66 E CB 1.363 31.082 29.700 0.031 0.000 0.954 66 E HN 0.067 nan 8.360 nan 0.000 0.439 67 L N 3.494 124.733 121.223 0.028 0.000 2.660 67 L HA -0.014 4.327 4.340 0.001 0.000 0.272 67 L C -0.254 176.641 176.870 0.043 0.000 1.194 67 L CA 0.911 55.758 54.840 0.012 0.000 0.945 67 L CB -0.250 41.788 42.059 -0.035 0.000 1.212 67 L HN 0.329 nan 8.230 nan 0.000 0.490 68 I N 5.915 126.528 120.570 0.072 0.000 2.354 68 I HA 0.203 4.374 4.170 0.001 0.000 0.292 68 I C 0.039 176.271 176.117 0.192 0.000 0.989 68 I CA -0.687 60.702 61.300 0.149 0.000 1.188 68 I CB 1.155 39.262 38.000 0.177 0.000 1.342 68 I HN 0.430 nan 8.210 nan 0.000 0.457 72 S N 0.020 115.797 115.700 0.129 0.000 2.667 72 S HA 0.894 5.365 4.470 0.001 0.000 0.292 72 S C -0.615 174.045 174.600 0.101 0.000 1.126 72 S CA -0.777 57.486 58.200 0.105 0.000 0.881 72 S CB 2.142 65.387 63.200 0.076 0.000 1.132 72 S HN 0.493 nan 8.310 nan 0.000 0.492 73 V N -1.595 118.378 119.914 0.100 0.000 2.962 73 V HA 1.060 5.181 4.120 0.001 0.000 0.313 73 V C -0.648 175.504 176.094 0.095 0.000 1.099 73 V CA -1.043 61.340 62.300 0.137 0.000 0.971 73 V CB 1.132 33.081 31.823 0.209 0.000 1.028 73 V HN 1.160 nan 8.190 nan 0.000 0.430 74 A N 1.816 124.684 122.820 0.080 0.000 2.515 74 A HA 1.032 5.353 4.320 0.001 0.000 0.298 74 A C -0.361 177.222 177.584 -0.002 0.000 1.059 74 A CA -0.267 51.766 52.037 -0.008 0.000 0.698 74 A CB 1.809 20.724 19.000 -0.140 0.000 1.289 74 A HN 2.343 nan 8.150 nan 0.000 0.404 75 A N 0.900 123.706 122.820 -0.023 0.000 2.342 75 A HA 0.687 5.008 4.320 0.001 0.000 0.323 75 A C -0.901 176.645 177.584 -0.064 0.000 1.125 75 A CA -0.477 51.559 52.037 -0.001 0.000 0.785 75 A CB 1.213 20.229 19.000 0.026 0.000 1.221 75 A HN 1.262 nan 8.150 nan 0.000 0.463 76 V N 4.095 123.987 119.914 -0.037 0.000 2.311 76 V HA 0.343 4.464 4.120 0.001 0.000 0.275 76 V C -0.450 175.659 176.094 0.024 0.000 1.022 76 V CA 0.075 62.362 62.300 -0.021 0.000 0.830 76 V CB 0.437 32.245 31.823 -0.026 0.000 1.012 76 V HN 0.699 nan 8.190 nan 0.000 0.452 77 I N 5.547 126.123 120.570 0.010 0.000 2.406 77 I HA 0.491 4.661 4.170 0.001 0.000 0.290 77 I C -0.044 176.154 176.117 0.135 0.000 0.999 77 I CA -0.506 60.832 61.300 0.062 0.000 1.124 77 I CB 1.700 39.727 38.000 0.045 0.000 1.289 77 I HN 0.437 nan 8.210 nan 0.000 0.441 78 K N 4.940 125.433 120.400 0.154 0.000 2.259 78 K HA 0.428 4.749 4.320 0.001 0.000 0.252 78 K C -0.674 176.008 176.600 0.137 0.000 0.936 78 K CA -0.948 55.444 56.287 0.174 0.000 0.810 78 K CB 1.633 34.198 32.500 0.108 0.000 1.143 78 K HN 0.561 nan 8.250 nan 0.000 0.427 79 N N 0.411 119.132 118.700 0.036 0.000 2.418 79 N HA -0.021 4.720 4.740 0.001 0.000 0.283 79 N C 0.749 176.203 175.510 -0.093 0.000 1.267 79 N CA -0.416 52.547 53.050 -0.144 0.000 0.975 79 N CB 0.314 38.450 38.487 -0.586 0.000 1.167 79 N HN 0.690 nan 8.380 nan 0.000 0.581 80 E N -0.936 119.200 120.200 -0.106 0.000 2.118 80 E HA -0.273 4.078 4.350 0.001 0.000 0.195 80 E C 1.095 177.659 176.600 -0.060 0.000 0.992 80 E CA 1.257 57.618 56.400 -0.065 0.000 0.804 80 E CB -0.010 29.652 29.700 -0.063 0.000 0.741 80 E HN 0.758 nan 8.360 nan 0.000 0.458 81 Q N -1.091 118.654 119.800 -0.092 0.000 2.365 81 Q HA 0.102 4.443 4.340 0.001 0.000 0.203 81 Q C 1.062 177.037 176.000 -0.042 0.000 0.929 81 Q CA 0.656 56.418 55.803 -0.068 0.000 0.948 81 Q CB 0.665 29.352 28.738 -0.085 0.000 1.043 81 Q HN 0.304 nan 8.270 nan 0.000 0.505 82 G N 0.798 109.580 108.800 -0.030 0.000 2.157 82 G HA2 -0.282 3.678 3.960 0.001 0.000 0.248 82 G HA3 -0.282 3.678 3.960 0.001 0.000 0.248 82 G C -0.351 174.577 174.900 0.046 0.000 0.979 82 G CA 0.217 45.325 45.100 0.014 0.000 0.650 82 G HN 0.495 nan 8.290 nan 0.000 0.529 83 E N -0.310 119.912 120.200 0.037 0.000 2.373 83 E HA 0.550 4.901 4.350 0.001 0.000 0.263 83 E C 0.485 177.267 176.600 0.303 0.000 1.073 83 E CA -0.361 56.126 56.400 0.145 0.000 0.894 83 E CB 1.059 30.830 29.700 0.119 0.000 1.008 83 E HN 0.425 nan 8.360 nan 0.000 0.420 84 I N 2.284 123.042 120.570 0.312 0.000 2.392 84 I HA 0.155 4.326 4.170 0.001 0.000 0.295 84 I C -0.481 175.680 176.117 0.073 0.000 0.985 84 I CA -0.925 60.477 61.300 0.169 0.000 1.221 84 I CB 0.865 38.854 38.000 -0.018 0.000 1.366 84 I HN 0.264 nan 8.210 nan 0.000 0.467 85 L N 6.829 127.908 121.223 -0.241 0.000 2.290 85 L HA 0.483 4.823 4.340 0.001 0.000 0.284 85 L C -1.174 175.434 176.870 -0.438 0.000 1.078 85 L CA 0.621 55.170 54.840 -0.485 0.000 0.815 85 L CB -0.070 41.643 42.059 -0.577 0.000 1.162 85 L HN 0.291 nan 8.230 nan 0.000 0.435 86 F N 2.906 122.911 119.950 0.092 0.000 2.579 86 F HA 0.566 5.094 4.527 0.001 0.000 0.324 86 F C -0.016 176.041 175.800 0.429 0.000 1.058 86 F CA -0.569 57.601 58.000 0.284 0.000 0.944 86 F CB 1.699 40.887 39.000 0.313 0.000 1.245 86 F HN 0.404 nan 8.300 nan 0.000 0.477 87 Q N 1.297 121.475 119.800 0.631 0.000 2.365 87 Q HA 0.337 4.678 4.340 0.001 0.000 0.269 87 Q C -2.101 174.028 176.000 0.216 0.000 1.061 87 Q CA -0.891 55.130 55.803 0.363 0.000 0.816 87 Q CB 2.270 31.104 28.738 0.160 0.000 1.325 87 Q HN 0.708 nan 8.270 nan 0.000 0.446 88 Y N 4.634 124.729 120.300 -0.342 0.000 2.334 88 Y HA 0.473 5.023 4.550 0.001 0.000 0.336 88 Y C -2.377 173.304 175.900 -0.365 0.000 0.960 88 Y CA -2.033 55.612 58.100 -0.757 0.000 1.164 88 Y CB 1.212 38.780 38.460 -1.486 0.000 1.155 88 Y HN 0.611 nan 8.280 nan 0.000 0.478 94 W N 0.872 122.329 121.300 0.262 0.000 2.390 94 W HA 0.756 5.417 4.660 0.001 0.000 0.362 94 W C 0.208 176.847 176.519 0.201 0.000 1.206 94 W CA -0.318 57.161 57.345 0.224 0.000 1.355 94 W CB 1.716 31.213 29.460 0.062 0.000 1.278 94 W HN 0.340 nan 8.180 nan 0.000 0.653 95 S N 0.432 116.428 115.700 0.494 0.000 2.595 95 S HA 0.645 5.116 4.470 0.001 0.000 0.281 95 S C -1.105 173.754 174.600 0.433 0.000 1.117 95 S CA -0.741 57.684 58.200 0.375 0.000 0.873 95 S CB 0.551 63.852 63.200 0.168 0.000 1.108 95 S HN 0.368 nan 8.310 nan 0.000 0.477 96 L N 2.734 124.138 121.223 0.302 0.000 2.418 96 L HA 0.409 4.750 4.340 0.001 0.000 0.265 96 L C -2.140 174.761 176.870 0.052 0.000 1.143 96 L CA -2.173 52.724 54.840 0.094 0.000 0.809 96 L CB 0.772 42.819 42.059 -0.020 0.000 1.124 96 L HN 0.505 nan 8.230 nan 0.000 0.456 97 P HA 0.113 nan 4.420 nan 0.000 0.264 97 P C -1.027 176.277 177.300 0.007 0.000 1.229 97 P CA 0.305 63.408 63.100 0.007 0.000 0.780 97 P CB 0.661 32.354 31.700 -0.012 0.000 0.808 98 A N 3.198 126.025 122.820 0.012 0.000 2.569 98 A HA 0.964 5.285 4.320 0.001 0.000 0.290 98 A C -0.381 177.202 177.584 -0.003 0.000 1.136 98 A CA -0.277 51.764 52.037 0.006 0.000 0.710 98 A CB 1.896 20.894 19.000 -0.002 0.000 1.303 98 A HN 0.570 nan 8.150 nan 0.000 0.413 99 G N -1.654 107.145 108.800 -0.002 0.000 2.356 99 G HA2 0.675 4.635 3.960 0.001 0.000 0.294 99 G HA3 0.675 4.635 3.960 0.001 0.000 0.294 99 G C -0.586 174.326 174.900 0.020 0.000 1.423 99 G CA 0.192 45.294 45.100 0.003 0.000 0.806 99 G HN 1.922 nan 8.290 nan 0.000 0.527 100 A N -0.288 122.544 122.820 0.020 0.000 2.388 100 A HA 0.677 4.998 4.320 0.001 0.000 0.257 100 A C 0.391 178.056 177.584 0.134 0.000 1.095 100 A CA -0.267 51.783 52.037 0.021 0.000 0.791 100 A CB 0.037 18.916 19.000 -0.202 0.000 1.029 100 A HN 0.702 nan 8.150 nan 0.000 0.489 101 I N 2.090 122.763 120.570 0.173 0.000 2.441 101 I HA 0.122 4.293 4.170 0.001 0.000 0.287 101 I C 0.342 176.602 176.117 0.238 0.000 1.049 101 I CA -0.167 61.235 61.300 0.169 0.000 1.381 101 I CB 0.743 38.818 38.000 0.125 0.000 1.409 101 I HN 0.581 nan 8.210 nan 0.000 0.523 102 E N 6.153 126.442 120.200 0.148 0.000 2.283 102 E HA 0.241 4.592 4.350 0.001 0.000 0.278 102 E C -0.573 175.987 176.600 -0.066 0.000 1.027 102 E CA -0.764 55.676 56.400 0.066 0.000 0.843 102 E CB 1.238 30.974 29.700 0.060 0.000 1.062 102 E HN 0.288 nan 8.360 nan 0.000 0.401 103 L N 0.644 121.719 121.223 -0.248 0.000 2.499 103 L HA 0.266 4.606 4.340 0.001 0.000 0.273 103 L C 1.331 178.107 176.870 -0.157 0.000 1.195 103 L CA 0.608 55.291 54.840 -0.260 0.000 0.882 103 L CB -1.060 40.723 42.059 -0.461 0.000 1.133 103 L HN 0.854 nan 8.230 nan 0.000 0.483 104 G N 2.233 110.971 108.800 -0.104 0.000 2.307 104 G HA2 -0.177 3.783 3.960 0.001 0.000 0.210 104 G HA3 -0.177 3.783 3.960 0.001 0.000 0.210 104 G C 0.214 175.086 174.900 -0.047 0.000 1.005 104 G CA -0.218 44.840 45.100 -0.070 0.000 0.634 104 G HN 0.630 nan 8.290 nan 0.000 0.496 105 E N 1.826 122.003 120.200 -0.038 0.000 2.277 105 E HA 0.499 4.850 4.350 0.001 0.000 0.274 105 E C 0.670 177.262 176.600 -0.014 0.000 1.022 105 E CA 0.104 56.492 56.400 -0.021 0.000 0.853 105 E CB 1.134 30.832 29.700 -0.003 0.000 1.086 105 E HN 0.398 nan 8.360 nan 0.000 0.397 106 T N -0.704 113.840 114.554 -0.016 0.000 2.882 106 T HA 0.143 4.493 4.350 0.001 0.000 0.287 106 T C -1.988 172.720 174.700 0.015 0.000 1.014 106 T CA -1.761 60.337 62.100 -0.004 0.000 1.049 106 T CB 1.101 69.958 68.868 -0.018 0.000 1.001 106 T HN 0.097 nan 8.240 nan 0.000 0.525 107 P HA -0.046 nan 4.420 nan 0.000 0.218 107 P C 1.163 178.467 177.300 0.007 0.000 1.148 107 P CA 0.905 64.103 63.100 0.163 0.000 0.822 107 P CB 0.078 31.978 31.700 0.333 0.000 0.784 108 E N -0.274 119.813 120.200 -0.189 0.000 2.072 108 E HA -0.165 4.186 4.350 0.001 0.000 0.191 108 E C 1.924 178.357 176.600 -0.278 0.000 0.985 108 E CA 1.128 57.233 56.400 -0.491 0.000 0.801 108 E CB -0.648 28.839 29.700 -0.355 0.000 0.750 108 E HN 0.383 nan 8.360 nan 0.000 0.452 109 E N 0.229 120.344 120.200 -0.142 0.000 2.106 109 E HA -0.151 4.200 4.350 0.001 0.000 0.192 109 E C 2.007 178.575 176.600 -0.053 0.000 0.984 109 E CA 0.893 57.240 56.400 -0.089 0.000 0.806 109 E CB -0.129 29.536 29.700 -0.058 0.000 0.750 109 E HN 0.272 nan 8.360 nan 0.000 0.458 110 A N 0.821 123.624 122.820 -0.028 0.000 1.902 110 A HA -0.139 4.182 4.320 0.001 0.000 0.217 110 A C 2.414 180.014 177.584 0.026 0.000 1.181 110 A CA 1.157 53.208 52.037 0.024 0.000 0.623 110 A CB -0.720 18.317 19.000 0.062 0.000 0.818 110 A HN 0.213 nan 8.150 nan 0.000 0.443 111 V N -0.335 119.566 119.914 -0.021 0.000 2.427 111 V HA -0.164 3.956 4.120 0.001 0.000 0.248 111 V C 2.461 178.547 176.094 -0.014 0.000 1.051 111 V CA 2.071 64.367 62.300 -0.008 0.000 1.048 111 V CB -0.218 31.582 31.823 -0.037 0.000 0.666 111 V HN 0.334 nan 8.190 nan 0.000 0.456 112 V N 0.352 120.233 119.914 -0.056 0.000 2.358 112 V HA -0.231 3.890 4.120 0.001 0.000 0.246 112 V C 2.583 178.718 176.094 0.069 0.000 1.047 112 V CA 2.535 64.826 62.300 -0.016 0.000 1.035 112 V CB -0.845 30.940 31.823 -0.065 0.000 0.658 112 V HN 0.552 nan 8.190 nan 0.000 0.452 113 R N -0.151 120.390 120.500 0.068 0.000 2.066 113 R HA -0.147 4.194 4.340 0.001 0.000 0.232 113 R C 2.341 178.765 176.300 0.207 0.000 1.131 113 R CA 1.482 57.673 56.100 0.151 0.000 0.955 113 R CB -0.164 30.199 30.300 0.104 0.000 0.851 113 R HN 0.458 nan 8.270 nan 0.000 0.432 114 E N 0.260 120.537 120.200 0.127 0.000 2.077 114 E HA -0.142 4.209 4.350 0.001 0.000 0.193 114 E C 2.063 178.716 176.600 0.089 0.000 0.989 114 E CA 1.181 57.642 56.400 0.102 0.000 0.800 114 E CB -0.160 29.585 29.700 0.075 0.000 0.746 114 E HN 0.204 nan 8.360 nan 0.000 0.452 115 V N 0.177 120.149 119.914 0.097 0.000 2.407 115 V HA -0.216 3.905 4.120 0.001 0.000 0.248 115 V C 1.993 178.152 176.094 0.108 0.000 1.055 115 V CA 1.708 64.056 62.300 0.081 0.000 1.049 115 V CB -0.539 31.329 31.823 0.074 0.000 0.662 115 V HN 0.370 nan 8.190 nan 0.000 0.455 116 W N 1.299 122.601 121.300 0.002 0.000 2.381 116 W HA -0.138 4.522 4.660 0.001 0.000 0.301 116 W C 2.342 178.868 176.519 0.011 0.000 1.205 116 W CA 1.866 59.215 57.345 0.006 0.000 1.285 116 W CB -0.094 29.367 29.460 0.002 0.000 1.133 116 W HN 0.291 nan 8.180 nan 0.000 0.521 117 E N -0.393 119.749 120.200 -0.097 0.000 2.072 117 E HA -0.201 4.150 4.350 0.001 0.000 0.191 117 E C 1.990 178.459 176.600 -0.218 0.000 0.985 117 E CA 1.379 57.620 56.400 -0.266 0.000 0.801 117 E CB -0.212 29.471 29.700 -0.027 0.000 0.750 117 E HN 0.261 nan 8.360 nan 0.000 0.452 118 E N -0.276 119.862 120.200 -0.104 0.000 2.170 118 E HA -0.068 4.283 4.350 0.001 0.000 0.191 118 E C 2.066 178.617 176.600 -0.081 0.000 0.981 118 E CA 1.537 57.893 56.400 -0.074 0.000 0.830 118 E CB 0.246 29.931 29.700 -0.025 0.000 0.775 118 E HN 0.366 nan 8.360 nan 0.000 0.470 119 T N -4.416 110.085 114.554 -0.088 0.000 2.955 119 T HA 0.335 4.686 4.350 0.001 0.000 0.251 119 T C 1.524 176.170 174.700 -0.090 0.000 1.002 119 T CA 0.832 62.893 62.100 -0.066 0.000 0.970 119 T CB 0.865 69.719 68.868 -0.025 0.000 1.091 119 T HN 0.190 nan 8.240 nan 0.000 0.495 120 G N 1.559 110.252 108.800 -0.178 0.000 2.176 120 G HA2 -0.178 3.783 3.960 0.001 0.000 0.253 120 G HA3 -0.178 3.783 3.960 0.001 0.000 0.253 120 G C -0.105 174.811 174.900 0.025 0.000 0.979 120 G CA 0.185 45.168 45.100 -0.195 0.000 0.641 120 G HN 0.655 nan 8.290 nan 0.000 0.530 121 L N 0.494 121.764 121.223 0.078 0.000 2.334 121 L HA 0.505 4.846 4.340 0.001 0.000 0.277 121 L C 0.730 177.732 176.870 0.220 0.000 1.075 121 L CA -0.679 54.245 54.840 0.140 0.000 0.804 121 L CB 1.467 43.587 42.059 0.101 0.000 1.174 121 L HN 0.094 nan 8.230 nan 0.000 0.438 122 K N 3.373 123.886 120.400 0.188 0.000 2.253 122 K HA 0.525 4.846 4.320 0.001 0.000 0.277 122 K C -0.859 175.790 176.600 0.081 0.000 1.053 122 K CA -0.508 55.864 56.287 0.141 0.000 0.892 122 K CB 1.160 33.711 32.500 0.086 0.000 1.102 122 K HN 0.486 nan 8.250 nan 0.000 0.469 123 V N 1.137 121.087 119.914 0.061 0.000 3.046 123 V HA 0.579 4.700 4.120 0.001 0.000 0.316 123 V C -1.188 174.903 176.094 -0.005 0.000 1.104 123 V CA -0.940 61.380 62.300 0.032 0.000 1.006 123 V CB 1.665 33.510 31.823 0.037 0.000 1.058 123 V HN 0.896 nan 8.190 nan 0.000 0.440 124 Q N 0.782 120.575 119.800 -0.013 0.000 2.413 124 Q HA 0.779 5.120 4.340 0.001 0.000 0.276 124 Q C -1.428 174.545 176.000 -0.045 0.000 1.099 124 Q CA -0.962 54.818 55.803 -0.039 0.000 0.814 124 Q CB 2.320 31.042 28.738 -0.028 0.000 1.379 124 Q HN 0.605 nan 8.270 nan 0.000 0.436 125 V N 3.045 122.906 119.914 -0.089 0.000 2.508 125 V HA 0.003 4.124 4.120 0.001 0.000 0.281 125 V C 0.776 176.866 176.094 -0.006 0.000 1.041 125 V CA 0.116 62.364 62.300 -0.087 0.000 1.016 125 V CB 0.804 32.485 31.823 -0.236 0.000 0.984 125 V HN 0.869 nan 8.190 nan 0.000 0.478 126 K N 5.130 125.556 120.400 0.043 0.000 2.102 126 K HA 0.171 4.492 4.320 0.001 0.000 0.206 126 K C 0.454 177.100 176.600 0.077 0.000 1.031 126 K CA 1.126 57.444 56.287 0.052 0.000 0.962 126 K CB 0.266 32.798 32.500 0.053 0.000 0.811 126 K HN 0.780 nan 8.250 nan 0.000 0.453 127 K N -0.606 119.867 120.400 0.123 0.000 2.575 127 K HA 0.244 4.565 4.320 0.001 0.000 0.279 127 K C -1.304 175.403 176.600 0.179 0.000 0.969 127 K CA -0.968 55.396 56.287 0.128 0.000 0.868 127 K CB 1.145 33.684 32.500 0.066 0.000 1.457 127 K HN -0.063 nan 8.250 nan 0.000 0.426 128 Q N 1.459 121.321 119.800 0.103 0.000 2.267 128 Q HA 0.150 4.491 4.340 0.001 0.000 0.255 128 Q C -0.484 175.437 176.000 -0.132 0.000 0.923 128 Q CA -0.362 55.370 55.803 -0.118 0.000 0.925 128 Q CB 0.932 29.560 28.738 -0.184 0.000 1.195 128 Q HN 0.514 nan 8.270 nan 0.000 0.417 129 K N 2.195 122.486 120.400 -0.182 0.000 2.440 129 K HA 0.290 4.610 4.320 0.001 0.000 0.206 129 K C 0.150 176.715 176.600 -0.059 0.000 1.025 129 K CA 0.357 56.593 56.287 -0.084 0.000 1.135 129 K CB 0.732 33.197 32.500 -0.058 0.000 0.856 129 K HN 0.853 nan 8.250 nan 0.000 0.502 130 G N -0.065 108.590 108.800 -0.241 0.000 2.459 130 G HA2 -0.114 3.847 3.960 0.001 0.000 0.685 130 G HA3 -0.114 3.847 3.960 0.001 0.000 0.685 130 G C -1.460 172.991 174.900 -0.748 0.000 1.303 130 G CA -1.041 43.766 45.100 -0.489 0.000 0.907 130 G HN -0.097 nan 8.290 nan 0.000 0.632 131 V N 0.740 120.086 119.914 -0.947 0.000 2.444 131 V HA 0.761 4.882 4.120 0.001 0.000 0.294 131 V C -0.566 174.933 176.094 -0.991 0.000 1.022 131 V CA -0.576 61.289 62.300 -0.726 0.000 0.850 131 V CB 1.156 32.742 31.823 -0.395 0.000 0.992 131 V HN 0.660 nan 8.190 nan 0.000 0.426 132 F N 2.544 122.360 119.950 -0.223 0.000 2.532 132 F HA 0.945 5.473 4.527 0.001 0.000 0.321 132 F C 0.736 176.163 175.800 -0.622 0.000 1.089 132 F CA -0.370 57.388 58.000 -0.403 0.000 0.926 132 F CB 2.354 41.061 39.000 -0.487 0.000 1.168 132 F HN 0.694 nan 8.300 nan 0.000 0.459 133 G N -0.207 108.410 108.800 -0.305 0.000 2.570 133 G HA2 0.648 4.608 3.960 0.001 0.000 0.310 133 G HA3 0.648 4.608 3.960 0.001 0.000 0.310 133 G C -0.551 174.431 174.900 0.137 0.000 1.266 133 G CA -0.143 44.889 45.100 -0.114 0.000 0.825 133 G HN 1.335 nan 8.290 nan 0.000 0.483 134 G N -0.977 107.926 108.800 0.171 0.000 2.610 134 G HA2 -0.070 3.891 3.960 0.001 0.000 0.304 134 G HA3 -0.070 3.891 3.960 0.001 0.000 0.304 134 G C 0.659 175.636 174.900 0.129 0.000 1.309 134 G CA 0.451 45.630 45.100 0.131 0.000 0.906 134 G HN 0.849 nan 8.290 nan 0.000 0.521 135 K N 0.125 120.565 120.400 0.065 0.000 2.211 135 K HA -0.095 4.226 4.320 0.001 0.000 0.204 135 K C 2.040 178.659 176.600 0.032 0.000 1.047 135 K CA 1.802 58.105 56.287 0.026 0.000 0.935 135 K CB -0.071 32.431 32.500 0.003 0.000 0.728 135 K HN 0.459 nan 8.250 nan 0.000 0.452 136 E N -0.594 119.648 120.200 0.070 0.000 2.427 136 E HA -0.115 4.236 4.350 0.001 0.000 0.196 136 E C 0.479 176.964 176.600 -0.192 0.000 1.028 136 E CA 0.887 57.262 56.400 -0.041 0.000 0.864 136 E CB 0.093 29.769 29.700 -0.039 0.000 0.813 136 E HN 0.449 nan 8.360 nan 0.000 0.514 137 Y N 0.126 120.434 120.300 0.013 0.000 2.658 137 Y HA 0.210 4.760 4.550 0.001 0.000 0.276 137 Y C 0.770 176.716 175.900 0.078 0.000 1.167 137 Y CA -0.382 57.761 58.100 0.072 0.000 1.230 137 Y CB 0.532 39.070 38.460 0.130 0.000 1.144 137 Y HN -0.213 nan 8.280 nan 0.000 0.529 138 R N 0.841 121.385 120.500 0.074 0.000 2.297 138 R HA 0.310 4.651 4.340 0.001 0.000 0.308 138 R C -1.788 174.534 176.300 0.036 0.000 1.029 138 R CA -0.454 55.645 56.100 -0.001 0.000 0.929 138 R CB 0.630 30.905 30.300 -0.042 0.000 1.046 138 R HN 0.175 nan 8.270 nan 0.000 0.461 139 Y N 1.796 121.994 120.300 -0.170 0.000 2.421 139 Y HA 0.330 4.881 4.550 0.001 0.000 0.339 139 Y C -1.365 174.435 175.900 -0.166 0.000 0.996 139 Y CA -0.469 57.530 58.100 -0.168 0.000 1.046 139 Y CB 2.337 40.712 38.460 -0.142 0.000 1.226 139 Y HN 0.531 nan 8.280 nan 0.000 0.445 140 T N 6.415 120.584 114.554 -0.643 0.000 2.791 140 T HA 0.321 4.671 4.350 0.001 0.000 0.288 140 T C -0.894 173.405 174.700 -0.668 0.000 0.999 140 T CA -0.368 61.467 62.100 -0.443 0.000 0.952 140 T CB -0.053 68.665 68.868 -0.251 0.000 0.938 140 T HN 0.465 nan 8.240 nan 0.000 0.444 141 Y N 1.307 121.358 120.300 -0.415 0.000 2.511 141 Y HA -0.006 4.545 4.550 0.001 0.000 0.347 141 Y C 2.271 178.053 175.900 -0.196 0.000 1.257 141 Y CA 0.281 58.235 58.100 -0.244 0.000 1.469 141 Y CB 0.461 38.918 38.460 -0.004 0.000 1.353 141 Y HN 0.633 nan 8.280 nan 0.000 0.617 142 S N 0.833 116.575 115.700 0.071 0.000 2.419 142 S HA -0.213 4.258 4.470 0.001 0.000 0.235 142 S C 1.606 176.199 174.600 -0.011 0.000 1.019 142 S CA 1.451 59.657 58.200 0.010 0.000 0.982 142 S CB -0.375 62.852 63.200 0.046 0.000 0.789 142 S HN 0.788 nan 8.310 nan 0.000 0.490 143 N N 0.671 119.383 118.700 0.021 0.000 2.461 143 N HA 0.099 4.840 4.740 0.001 0.000 0.188 143 N C 1.068 176.446 175.510 -0.219 0.000 1.134 143 N CA 1.099 54.129 53.050 -0.033 0.000 0.878 143 N CB -0.200 38.306 38.487 0.031 0.000 0.972 143 N HN 0.437 nan 8.380 nan 0.000 0.456 144 G N -0.292 108.370 108.800 -0.230 0.000 2.218 144 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 144 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 144 G C -0.782 173.976 174.900 -0.237 0.000 0.994 144 G CA -0.017 44.824 45.100 -0.432 0.000 0.637 144 G HN 0.411 nan 8.290 nan 0.000 0.505 145 D N 2.146 122.552 120.400 0.009 0.000 2.382 145 D HA 0.390 5.031 4.640 0.001 0.000 0.259 145 D C 0.577 176.983 176.300 0.177 0.000 1.224 145 D CA 0.572 54.673 54.000 0.169 0.000 0.894 145 D CB 0.630 41.503 40.800 0.121 0.000 1.127 145 D HN 0.563 nan 8.370 nan 0.000 0.487 146 E N 0.940 121.206 120.200 0.110 0.000 2.200 146 E HA 0.422 4.773 4.350 0.001 0.000 0.283 146 E C -0.194 176.441 176.600 0.058 0.000 1.015 146 E CA -0.810 55.619 56.400 0.049 0.000 0.819 146 E CB 1.542 31.244 29.700 0.003 0.000 1.081 146 E HN 0.244 nan 8.360 nan 0.000 0.397 147 V N -0.138 119.782 119.914 0.010 0.000 3.007 147 V HA 0.600 4.721 4.120 0.001 0.000 0.311 147 V C -0.712 175.231 176.094 -0.252 0.000 1.120 147 V CA -0.947 61.297 62.300 -0.094 0.000 0.980 147 V CB 2.037 33.788 31.823 -0.119 0.000 1.033 147 V HN 0.739 nan 8.190 nan 0.000 0.429 148 E N 1.714 121.760 120.200 -0.256 0.000 2.246 148 E HA 0.582 4.933 4.350 0.001 0.000 0.266 148 E C -1.991 174.582 176.600 -0.046 0.000 0.880 148 E CA -0.665 55.608 56.400 -0.211 0.000 0.762 148 E CB 2.011 31.549 29.700 -0.269 0.000 1.180 148 E HN 0.760 nan 8.360 nan 0.000 0.416 149 Y N 2.759 123.226 120.300 0.278 0.000 2.419 149 Y HA 0.481 5.032 4.550 0.001 0.000 0.328 149 Y C 0.106 176.187 175.900 0.301 0.000 1.162 149 Y CA -0.963 57.313 58.100 0.294 0.000 1.174 149 Y CB 1.264 39.869 38.460 0.242 0.000 1.228 149 Y HN 0.449 nan 8.280 nan 0.000 0.473 150 I N 3.009 123.814 120.570 0.391 0.000 2.468 150 I HA 0.542 4.713 4.170 0.001 0.000 0.284 150 I C -1.756 174.417 176.117 0.093 0.000 1.038 150 I CA -0.738 60.662 61.300 0.166 0.000 1.083 150 I CB 0.600 38.645 38.000 0.076 0.000 1.223 150 I HN 0.345 nan 8.210 nan 0.000 0.443 151 V N 7.513 127.442 119.914 0.026 0.000 2.417 151 V HA 0.411 4.532 4.120 0.001 0.000 0.291 151 V C -0.076 176.029 176.094 0.019 0.000 1.024 151 V CA -0.705 61.646 62.300 0.086 0.000 0.861 151 V CB 1.558 33.528 31.823 0.246 0.000 0.985 151 V HN 0.444 nan 8.190 nan 0.000 0.436 152 V N 5.522 125.416 119.914 -0.033 0.000 2.350 152 V HA 0.364 4.485 4.120 0.001 0.000 0.276 152 V C 0.070 176.011 176.094 -0.255 0.000 1.028 152 V CA -0.513 61.655 62.300 -0.220 0.000 0.860 152 V CB 1.504 33.182 31.823 -0.241 0.000 0.990 152 V HN 0.634 nan 8.190 nan 0.000 0.453 153 V N 5.977 125.716 119.914 -0.292 0.000 2.439 153 V HA 0.509 4.630 4.120 0.001 0.000 0.282 153 V C -0.483 175.367 176.094 -0.407 0.000 1.039 153 V CA -0.276 61.890 62.300 -0.225 0.000 0.913 153 V CB 1.177 32.947 31.823 -0.088 0.000 0.983 153 V HN 0.653 nan 8.190 nan 0.000 0.460 154 F N 2.065 121.983 119.950 -0.053 0.000 2.507 154 F HA 0.423 4.951 4.527 0.002 0.000 0.325 154 F C 0.316 176.088 175.800 -0.046 0.000 1.116 154 F CA -0.718 57.258 58.000 -0.040 0.000 0.930 154 F CB 1.751 40.735 39.000 -0.026 0.000 1.146 154 F HN 0.474 nan 8.300 nan 0.000 0.447 155 E N 3.084 123.385 120.200 0.168 0.000 2.223 155 E HA 0.418 4.769 4.350 0.001 0.000 0.282 155 E C -1.302 175.363 176.600 0.108 0.000 1.046 155 E CA -0.220 56.237 56.400 0.095 0.000 0.857 155 E CB 0.614 30.355 29.700 0.068 0.000 1.055 155 E HN 0.669 nan 8.360 nan 0.000 0.409 156 C N 4.202 123.549 119.300 0.079 0.000 2.529 156 C HA 0.449 4.909 4.460 0.001 0.000 0.329 156 C C -0.661 174.360 174.990 0.052 0.000 1.194 156 C CA -0.797 58.254 59.018 0.054 0.000 1.779 156 C CB 1.037 28.802 27.740 0.041 0.000 2.322 156 C HN 0.769 nan 8.230 nan 0.000 0.500 157 E N 0.843 121.067 120.200 0.040 0.000 2.222 157 E HA 0.584 4.935 4.350 0.001 0.000 0.267 157 E C -1.383 175.243 176.600 0.042 0.000 0.884 157 E CA -0.605 55.821 56.400 0.043 0.000 0.764 157 E CB 1.238 30.958 29.700 0.034 0.000 1.169 157 E HN 0.334 nan 8.360 nan 0.000 0.413 158 V N 2.947 122.894 119.914 0.055 0.000 2.572 158 V HA 0.008 4.129 4.120 0.001 0.000 0.291 158 V C 1.219 177.339 176.094 0.042 0.000 1.039 158 V CA 0.836 63.171 62.300 0.059 0.000 1.055 158 V CB 0.718 32.588 31.823 0.078 0.000 0.969 158 V HN 1.035 nan 8.190 nan 0.000 0.482 159 T N 0.157 114.735 114.554 0.040 0.000 3.026 159 T HA 0.250 4.601 4.350 0.001 0.000 0.245 159 T C 0.702 175.422 174.700 0.033 0.000 1.004 159 T CA 0.543 62.660 62.100 0.028 0.000 1.069 159 T CB 0.604 69.481 68.868 0.015 0.000 1.005 159 T HN 0.626 nan 8.240 nan 0.000 0.472 160 S N -1.365 114.364 115.700 0.048 0.000 2.672 160 S HA 0.628 5.099 4.470 0.001 0.000 0.271 160 S C -0.404 174.246 174.600 0.083 0.000 1.171 160 S CA 0.352 58.585 58.200 0.055 0.000 0.817 160 S CB 1.049 64.276 63.200 0.045 0.000 1.150 160 S HN 1.641 nan 8.310 nan 0.000 0.478 161 G N 1.076 109.928 108.800 0.088 0.000 2.631 161 G HA2 0.106 4.067 3.960 0.001 0.000 0.504 161 G HA3 0.106 4.067 3.960 0.001 0.000 0.504 161 G C -0.992 173.959 174.900 0.084 0.000 1.306 161 G CA 0.106 45.271 45.100 0.109 0.000 0.897 161 G HN 1.123 nan 8.290 nan 0.000 0.520 162 E N -1.364 118.883 120.200 0.079 0.000 2.423 162 E HA 0.743 5.094 4.350 0.001 0.000 0.269 162 E C 0.638 177.271 176.600 0.056 0.000 0.948 162 E CA -1.060 55.378 56.400 0.063 0.000 0.802 162 E CB 1.756 31.485 29.700 0.049 0.000 1.339 162 E HN 0.634 nan 8.360 nan 0.000 0.445 163 L N 0.360 121.619 121.223 0.059 0.000 2.168 163 L HA 0.305 4.646 4.340 0.001 0.000 0.203 163 L C 0.557 177.438 176.870 0.018 0.000 1.078 163 L CA 1.309 56.180 54.840 0.052 0.000 0.780 163 L CB -0.555 41.560 42.059 0.093 0.000 0.939 163 L HN 0.768 nan 8.230 nan 0.000 0.451 173 L N 2.231 123.548 121.223 0.156 0.000 2.356 173 L HA 0.532 4.872 4.340 0.001 0.000 0.277 173 L C -0.807 176.187 176.870 0.207 0.000 0.996 173 L CA -0.483 54.465 54.840 0.179 0.000 0.822 173 L CB 2.070 44.169 42.059 0.066 0.000 1.256 173 L HN 0.572 nan 8.230 nan 0.000 0.413 174 Q N 1.775 121.741 119.800 0.278 0.000 2.353 174 Q HA 0.412 4.753 4.340 0.001 0.000 0.275 174 Q C -1.907 174.084 176.000 -0.016 0.000 1.029 174 Q CA -0.743 55.124 55.803 0.107 0.000 0.848 174 Q CB 2.586 31.382 28.738 0.097 0.000 1.390 174 Q HN 0.439 nan 8.270 nan 0.000 0.401 175 Y N 1.749 121.997 120.300 -0.087 0.000 2.308 175 Y HA 0.500 5.051 4.550 0.001 0.000 0.329 175 Y C -0.666 175.089 175.900 -0.241 0.000 1.111 175 Y CA 0.266 58.349 58.100 -0.028 0.000 1.179 175 Y CB 0.850 39.291 38.460 -0.032 0.000 1.201 175 Y HN 0.437 nan 8.280 nan 0.000 0.483 176 F N 0.627 120.708 119.950 0.218 0.000 2.578 176 F HA 0.404 4.932 4.527 0.001 0.000 0.311 176 F C -0.004 175.841 175.800 0.074 0.000 1.094 176 F CA -1.125 56.909 58.000 0.057 0.000 0.923 176 F CB 1.811 40.749 39.000 -0.104 0.000 1.230 176 F HN 0.411 nan 8.300 nan 0.000 0.450 177 S N 3.133 118.952 115.700 0.198 0.000 2.614 177 S HA 0.186 4.657 4.470 0.001 0.000 0.265 177 S C 1.077 175.712 174.600 0.059 0.000 1.303 177 S CA -0.828 57.434 58.200 0.104 0.000 1.000 177 S CB 1.014 64.244 63.200 0.050 0.000 0.935 177 S HN 0.817 nan 8.310 nan 0.000 0.551 178 L N 1.769 123.001 121.223 0.015 0.000 2.043 178 L HA -0.138 4.202 4.340 0.001 0.000 0.212 178 L C 2.460 179.288 176.870 -0.070 0.000 1.075 178 L CA 2.852 57.662 54.840 -0.051 0.000 0.752 178 L CB -1.788 40.265 42.059 -0.011 0.000 0.891 178 L HN 1.041 nan 8.230 nan 0.000 0.432 179 S N -1.407 114.273 115.700 -0.034 0.000 2.453 179 S HA -0.115 4.356 4.470 0.001 0.000 0.231 179 S C 1.387 175.950 174.600 -0.062 0.000 1.005 179 S CA 0.766 58.942 58.200 -0.040 0.000 0.949 179 S CB -0.231 62.957 63.200 -0.019 0.000 0.774 179 S HN 0.628 nan 8.310 nan 0.000 0.510 180 E N 1.307 121.475 120.200 -0.054 0.000 2.498 180 E HA 0.100 4.451 4.350 0.001 0.000 0.203 180 E C -0.074 176.394 176.600 -0.219 0.000 1.013 180 E CA -0.329 56.036 56.400 -0.058 0.000 0.927 180 E CB 0.234 29.973 29.700 0.065 0.000 1.012 180 E HN 0.716 nan 8.360 nan 0.000 0.482 181 K N 2.903 123.109 120.400 -0.323 0.000 2.484 181 K HA 0.085 4.406 4.320 0.001 0.000 0.280 181 K C -2.140 173.928 176.600 -0.886 0.000 1.013 181 K CA -0.950 54.913 56.287 -0.706 0.000 1.029 181 K CB -0.031 32.133 32.500 -0.560 0.000 0.902 181 K HN -0.206 nan 8.250 nan 0.000 0.481 182 P HA 0.158 nan 4.420 nan 0.000 0.274 182 P C -2.449 174.504 177.300 -0.578 0.000 1.246 182 P CA -1.385 61.082 63.100 -1.054 0.000 0.795 182 P CB 0.004 30.718 31.700 -1.643 0.000 1.006 183 P HA 0.238 nan 4.420 nan 0.000 0.276 183 P C -0.542 176.856 177.300 0.164 0.000 1.230 183 P CA 0.122 63.229 63.100 0.011 0.000 0.776 183 P CB 0.764 32.548 31.700 0.140 0.000 0.888 184 L N 2.080 123.367 121.223 0.107 0.000 2.334 184 L HA 0.436 4.777 4.340 0.001 0.000 0.275 184 L C 1.748 178.492 176.870 -0.211 0.000 1.036 184 L CA -0.811 54.085 54.840 0.093 0.000 0.807 184 L CB 1.379 43.568 42.059 0.216 0.000 1.231 184 L HN 0.356 nan 8.230 nan 0.000 0.438 185 A N 3.609 126.188 122.820 -0.402 0.000 1.898 185 A HA 0.070 4.391 4.320 0.001 0.000 0.216 185 A C 0.910 178.184 177.584 -0.517 0.000 1.181 185 A CA 0.862 52.438 52.037 -0.769 0.000 0.620 185 A CB -0.296 18.367 19.000 -0.562 0.000 0.819 185 A HN 0.548 nan 8.150 nan 0.000 0.442 186 L N 1.103 122.066 121.223 -0.434 0.000 2.331 186 L HA 0.237 4.578 4.340 0.001 0.000 0.278 186 L C -1.875 174.595 176.870 -0.667 0.000 1.106 186 L CA -1.810 52.625 54.840 -0.674 0.000 0.824 186 L CB 0.916 42.502 42.059 -0.788 0.000 1.142 186 L HN 0.161 nan 8.230 nan 0.000 0.443 187 P HA -0.018 nan 4.420 nan 0.000 0.232 187 P C -0.915 176.208 177.300 -0.294 0.000 1.738 187 P CA -0.140 62.714 63.100 -0.410 0.000 0.948 187 P CB -0.443 31.053 31.700 -0.341 0.000 1.943 188 Y N 1.620 121.830 120.300 -0.150 0.000 2.442 188 Y HA 0.202 4.753 4.550 0.001 0.000 0.330 188 Y C -1.298 174.450 175.900 -0.254 0.000 1.129 188 Y CA -2.157 55.759 58.100 -0.306 0.000 1.365 188 Y CB -0.739 37.548 38.460 -0.289 0.000 1.233 188 Y HN 0.237 nan 8.280 nan 0.000 0.529 189 P HA 0.078 nan 4.420 nan 0.000 0.272 189 P C -0.044 177.241 177.300 -0.024 0.000 1.223 189 P CA -0.212 62.850 63.100 -0.063 0.000 0.784 189 P CB 0.862 32.533 31.700 -0.048 0.000 0.923 190 D N 0.774 121.230 120.400 0.093 0.000 2.309 190 D HA -0.165 4.475 4.640 0.001 0.000 0.212 190 D C 1.615 178.005 176.300 0.150 0.000 0.968 190 D CA 1.046 55.179 54.000 0.222 0.000 0.882 190 D CB -0.199 40.720 40.800 0.197 0.000 0.918 190 D HN 0.539 nan 8.370 nan 0.000 0.503 191 K N 1.073 121.502 120.400 0.048 0.000 2.280 191 K HA -0.105 4.215 4.320 0.001 0.000 0.202 191 K C 1.975 178.560 176.600 -0.026 0.000 1.047 191 K CA 0.968 57.278 56.287 0.038 0.000 0.942 191 K CB -0.542 31.991 32.500 0.056 0.000 0.739 191 K HN 0.357 nan 8.250 nan 0.000 0.457 192 I N -2.551 117.902 120.570 -0.195 0.000 2.676 192 I HA -0.031 4.140 4.170 0.001 0.000 0.259 192 I C 1.026 176.933 176.117 -0.350 0.000 1.194 192 I CA 0.680 61.782 61.300 -0.330 0.000 1.473 192 I CB -0.259 37.403 38.000 -0.564 0.000 1.096 192 I HN -0.117 nan 8.210 nan 0.000 0.443 193 F N 0.766 120.723 119.950 0.011 0.000 2.754 193 F HA 0.357 4.885 4.527 0.001 0.000 0.297 193 F C 0.865 176.683 175.800 0.030 0.000 1.122 193 F CA -0.087 57.925 58.000 0.019 0.000 1.400 193 F CB -0.237 38.790 39.000 0.044 0.000 1.117 193 F HN 0.106 nan 8.300 nan 0.000 0.587 194 L N 0.000 121.324 121.223 0.168 0.000 2.949 194 L HA 0.000 4.341 4.340 0.001 0.000 0.249 194 L CA 0.000 54.909 54.840 0.115 0.000 0.813 194 L CB 0.000 42.121 42.059 0.104 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502