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 3dal_1_B DATA FIRST_RESID 7 DATA SEQUENCE ADMTLWTEAE FEEKCTYIVN DHPXXXXXXX XXXVQAEASL PRNLLFKYAT DATA SEQUENCE XSEEVIGVMS KEYIPKGTRF GPLIGEIYTN DTVPXXXNRK YFWRIYSRGE DATA SEQUENCE LHHFIDGFNE EKSNWMRYVN PAHSPREQNL AACQNGMNIY FYTIKPIPAN DATA SEQUENCE QELLVWYCRD FAERLHYPYP GELTMMNLTQ 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.540 177.584 -0.074 0.000 1.274 7 A CA 0.000 52.095 52.037 0.096 0.000 0.836 7 A CB 0.000 19.038 19.000 0.063 0.000 0.831 8 D N 0.944 121.310 120.400 -0.057 0.000 2.336 8 D HA 0.457 5.096 4.640 -0.001 0.000 0.249 8 D C 0.853 176.904 176.300 -0.415 0.000 1.213 8 D CA 0.053 53.960 54.000 -0.156 0.000 0.870 8 D CB 0.638 41.413 40.800 -0.042 0.000 1.076 8 D HN 0.395 nan 8.370 nan 0.000 0.483 9 M N 2.024 121.208 119.600 -0.693 0.000 2.495 9 M HA -0.026 4.454 4.480 -0.001 0.000 0.237 9 M C 1.729 177.717 176.300 -0.520 0.000 1.131 9 M CA 0.049 54.544 55.300 -1.342 0.000 1.032 9 M CB 0.275 32.083 32.600 -1.319 0.000 1.513 9 M HN 0.268 nan 8.290 nan 0.000 0.488 10 T N 1.573 116.021 114.554 -0.177 0.000 2.653 10 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 10 T C 1.463 176.260 174.700 0.162 0.000 1.035 10 T CA 1.329 63.467 62.100 0.062 0.000 1.154 10 T CB -0.218 68.695 68.868 0.075 0.000 0.862 10 T HN 0.422 nan 8.240 nan 0.000 0.441 11 L N -0.796 120.513 121.223 0.143 0.000 2.700 11 L HA 0.270 4.609 4.340 -0.001 0.000 0.234 11 L C -0.058 176.984 176.870 0.288 0.000 1.156 11 L CA -0.733 54.240 54.840 0.221 0.000 0.946 11 L CB -0.013 42.165 42.059 0.199 0.000 1.216 11 L HN 0.230 nan 8.230 nan 0.000 0.493 12 W N 2.035 123.303 121.300 -0.054 0.000 2.170 12 W HA 0.085 4.744 4.660 -0.001 0.000 0.342 12 W C 1.340 177.868 176.519 0.016 0.000 1.294 12 W CA -0.867 56.367 57.345 -0.185 0.000 1.246 12 W CB 0.144 29.165 29.460 -0.732 0.000 1.156 12 W HN 0.031 nan 8.180 nan 0.000 0.572 13 T N -1.040 113.612 114.554 0.164 0.000 2.828 13 T HA 0.151 4.501 4.350 -0.001 0.000 0.290 13 T C 0.987 175.856 174.700 0.281 0.000 1.019 13 T CA -0.395 61.802 62.100 0.162 0.000 1.031 13 T CB 1.105 69.995 68.868 0.036 0.000 1.001 13 T HN 0.526 nan 8.240 nan 0.000 0.531 14 E N 0.818 121.165 120.200 0.244 0.000 2.118 14 E HA -0.157 4.193 4.350 -0.001 0.000 0.195 14 E C 2.433 179.122 176.600 0.149 0.000 0.992 14 E CA 1.252 57.796 56.400 0.240 0.000 0.804 14 E CB -0.448 29.330 29.700 0.130 0.000 0.741 14 E HN 0.803 nan 8.360 nan 0.000 0.458 15 A N 1.303 124.156 122.820 0.056 0.000 1.933 15 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 15 A C 1.934 179.468 177.584 -0.084 0.000 1.175 15 A CA 1.442 53.471 52.037 -0.013 0.000 0.628 15 A CB -0.328 18.647 19.000 -0.042 0.000 0.814 15 A HN 0.169 nan 8.150 nan 0.000 0.444 16 E N -1.222 118.885 120.200 -0.156 0.000 2.072 16 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 16 E C 1.658 178.020 176.600 -0.397 0.000 0.985 16 E CA 1.045 57.182 56.400 -0.439 0.000 0.801 16 E CB -0.270 28.978 29.700 -0.752 0.000 0.750 16 E HN 0.668 nan 8.360 nan 0.000 0.452 17 F N 1.518 121.392 119.950 -0.127 0.000 2.091 17 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 17 F C 2.506 178.105 175.800 -0.335 0.000 1.103 17 F CA 1.768 59.617 58.000 -0.252 0.000 1.228 17 F CB -0.282 38.264 39.000 -0.757 0.000 0.984 17 F HN 0.066 nan 8.300 nan 0.000 0.477 18 E N 0.238 120.427 120.200 -0.018 0.000 2.110 18 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 18 E C 2.183 178.784 176.600 0.002 0.000 0.988 18 E CA 1.436 57.866 56.400 0.049 0.000 0.804 18 E CB -0.250 29.476 29.700 0.043 0.000 0.745 18 E HN 0.579 nan 8.360 nan 0.000 0.458 19 E N 0.176 120.331 120.200 -0.074 0.000 2.158 19 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 19 E C 1.278 177.812 176.600 -0.110 0.000 0.982 19 E CA 0.704 57.042 56.400 -0.104 0.000 0.823 19 E CB 0.224 29.832 29.700 -0.154 0.000 0.766 19 E HN 0.114 nan 8.360 nan 0.000 0.468 20 K N 0.208 120.523 120.400 -0.141 0.000 2.358 20 K HA 0.127 4.447 4.320 -0.001 0.000 0.200 20 K C 0.236 176.903 176.600 0.112 0.000 1.030 20 K CA -0.264 55.965 56.287 -0.097 0.000 1.097 20 K CB 0.485 32.758 32.500 -0.378 0.000 0.862 20 K HN 0.086 nan 8.250 nan 0.000 0.534 21 C N 1.808 121.204 119.300 0.160 0.000 2.563 21 C HA -0.027 4.433 4.460 -0.001 0.000 0.411 21 C C 1.784 176.844 174.990 0.116 0.000 1.386 21 C CA 0.459 59.627 59.018 0.250 0.000 1.703 21 C CB 0.046 27.974 27.740 0.313 0.000 2.596 21 C HN 0.505 nan 8.230 nan 0.000 0.605 22 T N 3.592 118.204 114.554 0.097 0.000 3.004 22 T HA 0.155 4.504 4.350 -0.001 0.000 0.243 22 T C -0.325 174.187 174.700 -0.313 0.000 1.020 22 T CA 1.108 63.118 62.100 -0.149 0.000 1.145 22 T CB -0.110 68.612 68.868 -0.244 0.000 0.876 22 T HN 0.717 nan 8.240 nan 0.000 0.449 23 Y N 0.142 120.464 120.300 0.037 0.000 2.393 23 Y HA 0.629 5.178 4.550 -0.001 0.000 0.341 23 Y C -0.316 175.545 175.900 -0.065 0.000 0.988 23 Y CA -1.297 56.792 58.100 -0.018 0.000 1.078 23 Y CB 1.235 39.670 38.460 -0.040 0.000 1.203 23 Y HN 0.005 nan 8.280 nan 0.000 0.453 24 I N 3.426 124.031 120.570 0.058 0.000 2.404 24 I HA 0.452 4.622 4.170 -0.001 0.000 0.293 24 I C -1.071 175.006 176.117 -0.066 0.000 0.992 24 I CA -1.004 60.275 61.300 -0.036 0.000 1.149 24 I CB 1.636 39.617 38.000 -0.032 0.000 1.315 24 I HN 0.260 nan 8.210 nan 0.000 0.446 25 V N 6.470 126.284 119.914 -0.166 0.000 2.376 25 V HA 0.331 4.450 4.120 -0.001 0.000 0.287 25 V C -0.030 176.063 176.094 -0.001 0.000 1.015 25 V CA -0.840 61.375 62.300 -0.141 0.000 0.834 25 V CB 1.355 32.965 31.823 -0.356 0.000 1.001 25 V HN 0.653 nan 8.190 nan 0.000 0.428 26 N N 2.570 121.290 118.700 0.034 0.000 2.483 26 N HA 0.272 5.011 4.740 -0.001 0.000 0.269 26 N C -0.382 175.206 175.510 0.131 0.000 1.209 26 N CA -0.579 52.525 53.050 0.090 0.000 0.969 26 N CB 0.932 39.450 38.487 0.052 0.000 1.173 26 N HN 0.550 nan 8.380 nan 0.000 0.475 27 D N 0.162 120.681 120.400 0.197 0.000 2.362 27 D HA -0.067 4.572 4.640 -0.001 0.000 0.238 27 D C 0.486 176.871 176.300 0.140 0.000 1.212 27 D CA 0.503 54.644 54.000 0.234 0.000 0.902 27 D CB 0.328 41.305 40.800 0.294 0.000 1.180 27 D HN 0.288 nan 8.370 nan 0.000 0.445 28 H N 1.137 120.231 119.070 0.040 0.000 2.964 28 H HA 0.099 4.655 4.556 -0.000 0.000 0.328 28 H C -1.856 173.497 175.328 0.042 0.000 1.030 28 H CA -1.057 55.000 56.048 0.015 0.000 1.445 28 H CB 0.265 30.017 29.762 -0.017 0.000 1.449 28 H HN 0.116 nan 8.280 nan 0.000 0.581 41 Q N 3.055 122.893 119.800 0.063 0.000 2.077 41 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 41 Q C 1.974 178.066 176.000 0.154 0.000 0.989 41 Q CA 3.507 59.362 55.803 0.087 0.000 0.853 41 Q CB -0.100 28.669 28.738 0.051 0.000 0.907 41 Q HN 1.436 nan 8.270 nan 0.000 0.418 42 A N 0.387 123.297 122.820 0.149 0.000 1.940 42 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 42 A C 1.760 179.652 177.584 0.514 0.000 1.176 42 A CA 1.842 54.037 52.037 0.264 0.000 0.631 42 A CB -0.445 18.630 19.000 0.126 0.000 0.814 42 A HN 0.574 nan 8.150 nan 0.000 0.446 43 E N -0.859 119.569 120.200 0.380 0.000 2.102 43 E HA 0.111 4.461 4.350 -0.001 0.000 0.190 43 E C 2.285 179.098 176.600 0.355 0.000 0.971 43 E CA 0.593 57.258 56.400 0.442 0.000 0.821 43 E CB -0.181 29.648 29.700 0.214 0.000 0.777 43 E HN 0.570 nan 8.360 nan 0.000 0.460 44 A N 1.315 124.253 122.820 0.196 0.000 2.019 44 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 44 A C 2.218 179.838 177.584 0.060 0.000 1.164 44 A CA 1.698 53.777 52.037 0.071 0.000 0.644 44 A CB -0.466 18.564 19.000 0.050 0.000 0.805 44 A HN 0.297 nan 8.150 nan 0.000 0.449 45 S N -1.009 114.809 115.700 0.198 0.000 2.527 45 S HA 0.146 4.616 4.470 -0.001 0.000 0.222 45 S C 0.568 175.288 174.600 0.201 0.000 0.985 45 S CA -0.092 58.267 58.200 0.266 0.000 0.921 45 S CB -0.671 62.754 63.200 0.374 0.000 0.772 45 S HN 0.339 nan 8.310 nan 0.000 0.529 46 L N 4.269 125.511 121.223 0.030 0.000 2.584 46 L HA 0.274 4.614 4.340 -0.001 0.000 0.272 46 L C -2.354 174.291 176.870 -0.376 0.000 1.195 46 L CA -1.570 52.996 54.840 -0.457 0.000 0.920 46 L CB -0.143 41.559 42.059 -0.594 0.000 1.173 46 L HN 0.029 nan 8.230 nan 0.000 0.489 47 P HA 0.008 nan 4.420 nan 0.000 0.269 47 P C -0.175 177.028 177.300 -0.162 0.000 1.217 47 P CA -0.140 62.829 63.100 -0.219 0.000 0.783 47 P CB 0.269 31.862 31.700 -0.178 0.000 0.898 48 R N 1.877 122.348 120.500 -0.048 0.000 2.316 48 R HA -0.069 4.270 4.340 -0.001 0.000 0.202 48 R C 0.719 176.981 176.300 -0.065 0.000 1.029 48 R CA 1.011 57.097 56.100 -0.023 0.000 1.018 48 R CB -0.831 29.468 30.300 -0.001 0.000 0.888 48 R HN 0.364 nan 8.270 nan 0.000 0.471 49 N N 0.899 119.554 118.700 -0.076 0.000 2.398 49 N HA 0.041 4.781 4.740 -0.001 0.000 0.188 49 N C 0.134 175.579 175.510 -0.109 0.000 1.122 49 N CA 0.235 53.250 53.050 -0.058 0.000 0.866 49 N CB 0.186 38.669 38.487 -0.005 0.000 0.970 49 N HN 0.251 nan 8.380 nan 0.000 0.462 50 L N -0.177 120.917 121.223 -0.216 0.000 2.301 50 L HA 0.609 4.948 4.340 -0.001 0.000 0.264 50 L C -0.511 176.160 176.870 -0.332 0.000 1.016 50 L CA -1.069 53.583 54.840 -0.312 0.000 0.821 50 L CB 1.991 43.724 42.059 -0.543 0.000 1.346 50 L HN -0.126 nan 8.230 nan 0.000 0.429 51 L N -0.071 120.957 121.223 -0.325 0.000 2.393 51 L HA 0.515 4.854 4.340 -0.001 0.000 0.260 51 L C -1.147 175.504 176.870 -0.365 0.000 1.002 51 L CA -0.583 54.074 54.840 -0.304 0.000 0.818 51 L CB 2.463 44.457 42.059 -0.108 0.000 1.369 51 L HN 0.221 nan 8.230 nan 0.000 0.412 52 F N 1.090 120.921 119.950 -0.199 0.000 2.389 52 F HA 0.315 4.842 4.527 -0.000 0.000 0.337 52 F C 0.563 176.099 175.800 -0.440 0.000 1.112 52 F CA -0.418 57.329 58.000 -0.423 0.000 1.192 52 F CB 0.680 39.215 39.000 -0.775 0.000 1.185 52 F HN 0.255 nan 8.300 nan 0.000 0.552 53 K N 2.500 122.812 120.400 -0.146 0.000 2.201 53 K HA 0.371 4.690 4.320 -0.001 0.000 0.278 53 K C -1.720 174.724 176.600 -0.259 0.000 1.027 53 K CA -0.286 55.938 56.287 -0.106 0.000 0.909 53 K CB 0.527 33.017 32.500 -0.018 0.000 1.062 53 K HN 0.533 nan 8.250 nan 0.000 0.465 54 Y N 1.293 121.616 120.300 0.039 0.000 2.509 54 Y HA 0.450 5.000 4.550 -0.001 0.000 0.341 54 Y C 0.352 176.259 175.900 0.012 0.000 1.038 54 Y CA -0.970 57.135 58.100 0.009 0.000 1.089 54 Y CB 1.878 40.341 38.460 0.005 0.000 1.241 54 Y HN 0.677 nan 8.280 nan 0.000 0.468 55 A N 1.415 124.344 122.820 0.182 0.000 2.483 55 A HA 0.372 4.691 4.320 -0.001 0.000 0.238 55 A C 0.348 177.991 177.584 0.098 0.000 1.070 55 A CA -0.271 51.831 52.037 0.110 0.000 0.770 55 A CB -0.260 18.792 19.000 0.086 0.000 1.008 55 A HN 0.775 nan 8.150 nan 0.000 0.497 59 E N -1.228 118.973 120.200 0.003 0.000 2.437 59 E HA 0.569 4.919 4.350 -0.001 0.000 0.195 59 E C 0.340 177.042 176.600 0.170 0.000 1.029 59 E CA 0.346 56.754 56.400 0.012 0.000 0.948 59 E CB -0.659 29.003 29.700 -0.064 0.000 1.082 59 E HN 1.182 nan 8.360 nan 0.000 0.456 60 E N 0.004 120.286 120.200 0.136 0.000 2.324 60 E HA 0.450 4.800 4.350 -0.001 0.000 0.271 60 E C 0.080 176.717 176.600 0.063 0.000 1.028 60 E CA -0.233 56.219 56.400 0.087 0.000 0.890 60 E CB 0.853 30.594 29.700 0.069 0.000 1.004 60 E HN 0.385 nan 8.360 nan 0.000 0.431 61 V N 3.527 123.350 119.914 -0.152 0.000 2.508 61 V HA 0.198 4.317 4.120 -0.001 0.000 0.281 61 V C 1.336 177.316 176.094 -0.191 0.000 1.041 61 V CA 0.720 62.738 62.300 -0.471 0.000 1.016 61 V CB 0.571 31.686 31.823 -1.180 0.000 0.984 61 V HN 0.859 nan 8.190 nan 0.000 0.478 62 I N 1.667 122.161 120.570 -0.127 0.000 4.081 62 I HA 0.764 4.933 4.170 -0.001 0.000 0.333 62 I C 0.579 176.727 176.117 0.052 0.000 1.413 62 I CA 0.054 61.363 61.300 0.015 0.000 1.110 62 I CB 0.581 38.603 38.000 0.037 0.000 1.082 62 I HN 0.663 nan 8.210 nan 0.000 0.402 63 G N 0.510 109.333 108.800 0.038 0.000 2.322 63 G HA2 0.455 4.415 3.960 -0.001 0.000 0.295 63 G HA3 0.455 4.415 3.960 -0.001 0.000 0.295 63 G C -1.869 173.131 174.900 0.166 0.000 1.369 63 G CA -0.471 44.699 45.100 0.117 0.000 0.821 63 G HN -0.089 nan 8.290 nan 0.000 0.536 64 V N 0.871 120.891 119.914 0.178 0.000 2.604 64 V HA 0.779 4.899 4.120 -0.001 0.000 0.305 64 V C 0.140 176.245 176.094 0.020 0.000 1.043 64 V CA -0.494 61.886 62.300 0.133 0.000 0.888 64 V CB 1.619 33.580 31.823 0.230 0.000 0.995 64 V HN 0.768 nan 8.190 nan 0.000 0.429 65 M N 2.426 121.994 119.600 -0.053 0.000 2.644 65 M HA 0.496 4.976 4.480 -0.001 0.000 0.304 65 M C 0.046 176.287 176.300 -0.097 0.000 1.215 65 M CA -0.595 54.673 55.300 -0.053 0.000 0.871 65 M CB 2.670 35.254 32.600 -0.027 0.000 1.740 65 M HN 0.736 nan 8.290 nan 0.000 0.464 66 S N 0.388 116.046 115.700 -0.070 0.000 2.564 66 S HA 0.192 4.661 4.470 -0.001 0.000 0.278 66 S C 0.434 175.001 174.600 -0.055 0.000 1.333 66 S CA -0.516 57.643 58.200 -0.069 0.000 1.048 66 S CB 1.490 64.664 63.200 -0.043 0.000 0.900 66 S HN 0.856 nan 8.310 nan 0.000 0.505 67 K N 1.040 121.405 120.400 -0.059 0.000 2.323 67 K HA 0.066 4.386 4.320 -0.001 0.000 0.197 67 K C 0.539 177.134 176.600 -0.008 0.000 1.043 67 K CA 0.605 56.869 56.287 -0.039 0.000 0.997 67 K CB 0.123 32.589 32.500 -0.056 0.000 0.807 67 K HN 0.944 nan 8.250 nan 0.000 0.497 68 E N -1.724 118.479 120.200 0.004 0.000 2.454 68 E HA 0.028 4.377 4.350 -0.001 0.000 0.279 68 E C -1.410 175.232 176.600 0.071 0.000 1.029 68 E CA -1.055 55.370 56.400 0.042 0.000 0.831 68 E CB 0.245 29.965 29.700 0.035 0.000 1.405 68 E HN -0.036 nan 8.360 nan 0.000 0.463 69 Y N 1.811 122.099 120.300 -0.021 0.000 2.650 69 Y HA 0.162 4.711 4.550 -0.001 0.000 0.331 69 Y C -0.533 175.344 175.900 -0.038 0.000 1.165 69 Y CA -0.059 58.028 58.100 -0.022 0.000 1.473 69 Y CB 0.368 38.813 38.460 -0.025 0.000 1.224 69 Y HN 0.294 nan 8.280 nan 0.000 0.533 70 I N 9.784 130.110 120.570 -0.407 0.000 2.312 70 I HA 0.286 4.456 4.170 -0.001 0.000 0.290 70 I C -2.270 173.529 176.117 -0.530 0.000 1.008 70 I CA -3.165 57.953 61.300 -0.303 0.000 1.226 70 I CB 0.830 38.787 38.000 -0.072 0.000 1.371 70 I HN 0.527 nan 8.210 nan 0.000 0.468 71 P HA 0.097 nan 4.420 nan 0.000 0.272 71 P C -0.157 177.088 177.300 -0.092 0.000 1.223 71 P CA -0.490 62.459 63.100 -0.251 0.000 0.784 71 P CB 0.755 32.256 31.700 -0.331 0.000 0.923 72 K N 1.483 121.892 120.400 0.015 0.000 2.485 72 K HA 0.255 4.575 4.320 -0.001 0.000 0.277 72 K C 0.837 177.554 176.600 0.196 0.000 0.990 72 K CA 0.812 57.153 56.287 0.090 0.000 0.994 72 K CB -0.688 31.860 32.500 0.080 0.000 0.906 72 K HN 0.755 nan 8.250 nan 0.000 0.488 73 G N 2.214 111.149 108.800 0.225 0.000 2.171 73 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.238 73 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.238 73 G C -0.253 174.869 174.900 0.370 0.000 1.039 73 G CA 0.228 45.514 45.100 0.311 0.000 0.759 73 G HN 0.637 nan 8.290 nan 0.000 0.501 74 T N 0.253 114.977 114.554 0.284 0.000 2.795 74 T HA 0.590 4.940 4.350 -0.001 0.000 0.282 74 T C 0.336 175.045 174.700 0.015 0.000 0.980 74 T CA -0.484 61.689 62.100 0.122 0.000 1.012 74 T CB 1.843 70.656 68.868 -0.090 0.000 0.936 74 T HN 0.469 nan 8.240 nan 0.000 0.457 75 R N 2.519 122.935 120.500 -0.140 0.000 2.393 75 R HA 0.550 4.889 4.340 -0.001 0.000 0.310 75 R C -1.392 174.677 176.300 -0.385 0.000 0.968 75 R CA -0.479 55.429 56.100 -0.320 0.000 0.867 75 R CB 0.547 30.629 30.300 -0.362 0.000 1.124 75 R HN 0.457 nan 8.270 nan 0.000 0.450 76 F N 1.879 121.832 119.950 0.006 0.000 2.507 76 F HA 0.708 5.235 4.527 -0.000 0.000 0.327 76 F C 0.979 176.797 175.800 0.031 0.000 1.068 76 F CA 0.374 58.463 58.000 0.148 0.000 0.965 76 F CB 2.361 41.575 39.000 0.357 0.000 1.192 76 F HN 0.826 nan 8.300 nan 0.000 0.476 77 G N 1.700 110.643 108.800 0.238 0.000 2.373 77 G HA2 0.092 4.052 3.960 -0.001 0.000 0.634 77 G HA3 0.092 4.052 3.960 -0.001 0.000 0.634 77 G C -3.270 171.663 174.900 0.055 0.000 1.267 77 G CA -1.305 43.749 45.100 -0.076 0.000 1.008 77 G HN 0.471 nan 8.290 nan 0.000 0.497 78 P HA 0.418 nan 4.420 nan 0.000 0.276 78 P C 0.211 177.185 177.300 -0.544 0.000 1.244 78 P CA -0.650 62.037 63.100 -0.688 0.000 0.801 78 P CB 0.796 32.125 31.700 -0.619 0.000 1.006 79 L N 2.372 123.173 121.223 -0.703 0.000 2.540 79 L HA 0.132 4.472 4.340 -0.001 0.000 0.276 79 L C -0.197 176.432 176.870 -0.402 0.000 1.212 79 L CA 0.399 54.849 54.840 -0.651 0.000 0.893 79 L CB -0.952 40.640 42.059 -0.779 0.000 1.138 79 L HN 0.298 nan 8.230 nan 0.000 0.491 80 I N 4.402 124.782 120.570 -0.317 0.000 2.433 80 I HA 0.674 4.844 4.170 -0.001 0.000 0.292 80 I C 0.430 176.461 176.117 -0.144 0.000 1.001 80 I CA -0.289 60.897 61.300 -0.190 0.000 1.119 80 I CB 1.938 39.858 38.000 -0.133 0.000 1.289 80 I HN 0.745 nan 8.210 nan 0.000 0.438 81 G N 4.062 112.796 108.800 -0.109 0.000 2.550 81 G HA2 0.341 4.301 3.960 -0.001 0.000 0.293 81 G HA3 0.341 4.301 3.960 -0.001 0.000 0.293 81 G C -1.605 173.220 174.900 -0.124 0.000 1.402 81 G CA -0.708 44.346 45.100 -0.076 0.000 0.784 81 G HN 0.498 nan 8.290 nan 0.000 0.482 82 E N -0.533 119.570 120.200 -0.161 0.000 2.392 82 E HA 0.309 4.658 4.350 -0.001 0.000 0.264 82 E C -0.318 175.968 176.600 -0.523 0.000 1.024 82 E CA 0.292 56.484 56.400 -0.347 0.000 0.903 82 E CB 1.425 30.887 29.700 -0.395 0.000 0.963 82 E HN 0.254 nan 8.360 nan 0.000 0.432 83 I N 3.050 123.291 120.570 -0.548 0.000 2.404 83 I HA 0.271 4.441 4.170 -0.001 0.000 0.293 83 I C -1.008 174.810 176.117 -0.497 0.000 0.992 83 I CA -0.714 60.336 61.300 -0.417 0.000 1.149 83 I CB 0.666 38.497 38.000 -0.281 0.000 1.315 83 I HN 0.392 nan 8.210 nan 0.000 0.446 84 Y N 2.902 123.219 120.300 0.027 0.000 2.477 84 Y HA 0.494 5.044 4.550 -0.000 0.000 0.347 84 Y C 0.531 176.523 175.900 0.154 0.000 0.981 84 Y CA -1.167 56.972 58.100 0.065 0.000 1.033 84 Y CB 2.082 40.563 38.460 0.035 0.000 1.245 84 Y HN 0.556 nan 8.280 nan 0.000 0.455 85 T N -2.449 112.256 114.554 0.251 0.000 2.923 85 T HA 0.295 4.645 4.350 -0.001 0.000 0.281 85 T C 0.847 175.684 174.700 0.228 0.000 0.995 85 T CA -0.769 61.417 62.100 0.143 0.000 0.985 85 T CB 1.033 69.881 68.868 -0.033 0.000 1.114 85 T HN 0.518 nan 8.240 nan 0.000 0.548 86 N N 1.013 119.820 118.700 0.179 0.000 2.069 86 N HA -0.120 4.620 4.740 -0.001 0.000 0.191 86 N C 2.081 177.647 175.510 0.094 0.000 1.031 86 N CA 1.818 54.975 53.050 0.179 0.000 0.852 86 N CB -1.082 37.481 38.487 0.127 0.000 1.018 86 N HN 0.930 nan 8.380 nan 0.000 0.423 87 D N -0.092 120.341 120.400 0.055 0.000 2.309 87 D HA -0.082 4.557 4.640 -0.001 0.000 0.212 87 D C 1.815 178.139 176.300 0.040 0.000 0.968 87 D CA 1.671 55.691 54.000 0.034 0.000 0.882 87 D CB -0.538 40.271 40.800 0.015 0.000 0.918 87 D HN 0.513 nan 8.370 nan 0.000 0.503 88 T N -3.673 110.922 114.554 0.068 0.000 3.003 88 T HA 0.319 4.668 4.350 -0.001 0.000 0.261 88 T C 0.933 175.655 174.700 0.037 0.000 1.003 88 T CA 0.425 62.574 62.100 0.081 0.000 0.917 88 T CB -0.057 68.890 68.868 0.130 0.000 1.084 88 T HN 0.369 nan 8.240 nan 0.000 0.522 89 V N 4.150 124.062 119.914 -0.003 0.000 2.585 89 V HA 0.352 4.472 4.120 -0.001 0.000 0.296 89 V C -1.735 174.203 176.094 -0.259 0.000 1.035 89 V CA -1.574 60.592 62.300 -0.224 0.000 1.084 89 V CB 0.237 32.016 31.823 -0.074 0.000 0.953 89 V HN 0.372 nan 8.190 nan 0.000 0.483 95 R N 1.926 121.979 120.500 -0.746 0.000 2.472 95 R HA 0.248 4.588 4.340 -0.001 0.000 0.279 95 R C 1.004 176.944 176.300 -0.600 0.000 0.953 95 R CA -0.135 55.207 56.100 -1.263 0.000 1.088 95 R CB 0.729 30.349 30.300 -1.133 0.000 1.197 95 R HN 0.381 nan 8.270 nan 0.000 0.536 96 K N -0.050 120.132 120.400 -0.362 0.000 2.209 96 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 96 K C 0.428 176.791 176.600 -0.394 0.000 1.048 96 K CA 1.308 57.390 56.287 -0.341 0.000 0.940 96 K CB 0.139 32.427 32.500 -0.353 0.000 0.729 96 K HN 0.238 nan 8.250 nan 0.000 0.451 97 Y N -0.781 119.533 120.300 0.023 0.000 2.555 97 Y HA 0.170 4.720 4.550 -0.001 0.000 0.259 97 Y C -0.010 176.113 175.900 0.371 0.000 1.179 97 Y CA -0.860 57.361 58.100 0.201 0.000 1.230 97 Y CB 0.287 38.928 38.460 0.302 0.000 1.146 97 Y HN -0.176 nan 8.280 nan 0.000 0.526 98 F N 0.157 120.140 119.950 0.056 0.000 2.429 98 F HA 0.185 4.711 4.527 -0.001 0.000 0.348 98 F C -0.412 175.375 175.800 -0.021 0.000 1.109 98 F CA -1.135 56.942 58.000 0.128 0.000 1.232 98 F CB 0.146 39.179 39.000 0.055 0.000 1.157 98 F HN -0.031 nan 8.300 nan 0.000 0.564 99 W N 3.267 124.799 121.300 0.387 0.000 2.739 99 W HA 0.590 5.250 4.660 -0.000 0.000 0.331 99 W C -0.411 176.302 176.519 0.324 0.000 1.049 99 W CA -0.846 56.728 57.345 0.381 0.000 1.234 99 W CB 1.202 30.846 29.460 0.308 0.000 1.404 99 W HN 0.247 nan 8.180 nan 0.000 0.477 100 R N 2.983 123.830 120.500 0.579 0.000 2.357 100 R HA 0.518 4.857 4.340 -0.001 0.000 0.296 100 R C -0.422 175.875 176.300 -0.004 0.000 1.052 100 R CA -0.647 55.564 56.100 0.185 0.000 0.988 100 R CB 0.975 31.384 30.300 0.181 0.000 1.025 100 R HN 0.277 nan 8.270 nan 0.000 0.469 101 I N 3.722 124.052 120.570 -0.399 0.000 2.433 101 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 101 I C -0.496 175.307 176.117 -0.523 0.000 1.001 101 I CA -0.762 60.268 61.300 -0.450 0.000 1.119 101 I CB 1.352 38.882 38.000 -0.784 0.000 1.289 101 I HN 0.548 nan 8.210 nan 0.000 0.438 102 Y N 2.970 123.095 120.300 -0.291 0.000 2.446 102 Y HA 0.463 5.012 4.550 -0.001 0.000 0.338 102 Y C 0.538 176.346 175.900 -0.154 0.000 1.055 102 Y CA -0.480 57.505 58.100 -0.192 0.000 1.101 102 Y CB 2.112 40.461 38.460 -0.184 0.000 1.221 102 Y HN 0.508 nan 8.280 nan 0.000 0.460 103 S N 2.409 118.131 115.700 0.036 0.000 2.614 103 S HA 0.463 4.932 4.470 -0.001 0.000 0.288 103 S C -0.745 173.870 174.600 0.026 0.000 1.137 103 S CA -0.860 57.330 58.200 -0.016 0.000 0.992 103 S CB 0.472 63.606 63.200 -0.110 0.000 1.026 103 S HN 0.770 nan 8.310 nan 0.000 0.486 104 R N 3.043 123.548 120.500 0.010 0.000 3.322 104 R HA -0.201 4.138 4.340 -0.001 0.000 0.253 104 R C 1.095 177.416 176.300 0.034 0.000 0.987 104 R CA 0.784 56.892 56.100 0.014 0.000 0.666 104 R CB -2.193 28.113 30.300 0.009 0.000 1.072 104 R HN 1.562 nan 8.270 nan 0.000 0.447 105 G N -2.471 106.357 108.800 0.047 0.000 2.166 105 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.260 105 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.260 105 G C -0.048 174.937 174.900 0.141 0.000 0.986 105 G CA 0.789 45.922 45.100 0.056 0.000 0.683 105 G HN 0.936 nan 8.290 nan 0.000 0.527 106 E N -0.724 119.581 120.200 0.174 0.000 2.288 106 E HA 0.788 5.138 4.350 -0.001 0.000 0.268 106 E C -0.022 176.598 176.600 0.033 0.000 0.885 106 E CA -0.630 55.857 56.400 0.145 0.000 0.767 106 E CB 1.475 31.209 29.700 0.058 0.000 1.220 106 E HN 1.383 nan 8.360 nan 0.000 0.427 107 L N 2.185 123.282 121.223 -0.209 0.000 2.559 107 L HA 0.094 4.433 4.340 -0.001 0.000 0.274 107 L C 1.126 177.748 176.870 -0.413 0.000 1.205 107 L CA 0.818 55.219 54.840 -0.732 0.000 0.907 107 L CB 0.148 41.837 42.059 -0.617 0.000 1.153 107 L HN 0.883 nan 8.230 nan 0.000 0.490 108 H N 4.931 123.679 119.070 -0.538 0.000 2.430 108 H HA 0.168 4.723 4.556 -0.001 0.000 0.297 108 H C -0.334 174.845 175.328 -0.248 0.000 1.016 108 H CA 0.903 56.776 56.048 -0.290 0.000 1.294 108 H CB 0.578 30.243 29.762 -0.162 0.000 1.465 108 H HN 0.843 nan 8.280 nan 0.000 0.547 109 H N -2.350 116.498 119.070 -0.371 0.000 2.948 109 H HA 0.225 4.780 4.556 -0.001 0.000 0.315 109 H C -1.772 173.231 175.328 -0.542 0.000 1.360 109 H CA -0.839 54.967 56.048 -0.404 0.000 1.125 109 H CB 0.599 30.288 29.762 -0.121 0.000 1.844 109 H HN -0.059 nan 8.280 nan 0.000 0.529 110 F N 0.452 120.415 119.950 0.022 0.000 2.480 110 F HA 0.538 5.065 4.527 -0.001 0.000 0.329 110 F C 0.312 176.076 175.800 -0.060 0.000 1.091 110 F CA -0.901 57.033 58.000 -0.111 0.000 0.972 110 F CB 1.782 40.529 39.000 -0.422 0.000 1.150 110 F HN 0.276 nan 8.300 nan 0.000 0.467 111 I N 1.970 122.647 120.570 0.178 0.000 2.339 111 I HA 0.235 4.404 4.170 -0.001 0.000 0.290 111 I C -0.958 175.236 176.117 0.129 0.000 0.994 111 I CA -0.501 60.862 61.300 0.104 0.000 1.191 111 I CB 1.404 39.477 38.000 0.122 0.000 1.343 111 I HN 0.470 nan 8.210 nan 0.000 0.458 112 D N 4.928 125.340 120.400 0.020 0.000 2.414 112 D HA 0.305 4.944 4.640 -0.001 0.000 0.232 112 D C 0.810 177.270 176.300 0.267 0.000 1.070 112 D CA -0.490 53.641 54.000 0.218 0.000 0.839 112 D CB 1.786 42.728 40.800 0.237 0.000 1.079 112 D HN 0.646 nan 8.370 nan 0.000 0.521 113 G N 2.650 111.689 108.800 0.398 0.000 3.181 113 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.219 113 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.219 113 G C 0.882 175.824 174.900 0.070 0.000 1.182 113 G CA -0.249 44.991 45.100 0.233 0.000 0.791 113 G HN 0.495 nan 8.290 nan 0.000 0.537 114 F N 1.639 121.572 119.950 -0.028 0.000 2.102 114 F HA 0.070 4.597 4.527 -0.001 0.000 0.298 114 F C 1.068 176.704 175.800 -0.274 0.000 1.105 114 F CA 0.185 57.987 58.000 -0.330 0.000 1.239 114 F CB -0.185 38.791 39.000 -0.039 0.000 0.991 114 F HN 0.129 nan 8.300 nan 0.000 0.474 115 N N 1.925 120.451 118.700 -0.290 0.000 2.406 115 N HA -0.049 4.691 4.740 -0.001 0.000 0.265 115 N C 0.667 176.016 175.510 -0.270 0.000 1.203 115 N CA 0.346 53.185 53.050 -0.352 0.000 0.945 115 N CB 0.434 38.837 38.487 -0.139 0.000 1.165 115 N HN 0.398 nan 8.380 nan 0.000 0.485 116 E N 2.253 122.268 120.200 -0.309 0.000 2.338 116 E HA -0.139 4.211 4.350 -0.001 0.000 0.197 116 E C 0.555 177.101 176.600 -0.090 0.000 1.007 116 E CA 0.883 57.170 56.400 -0.189 0.000 0.849 116 E CB 0.247 29.862 29.700 -0.141 0.000 0.774 116 E HN 0.716 nan 8.360 nan 0.000 0.506 117 E N 0.420 120.565 120.200 -0.093 0.000 2.371 117 E HA -0.023 4.327 4.350 -0.001 0.000 0.194 117 E C 0.813 177.390 176.600 -0.039 0.000 1.012 117 E CA 0.534 56.906 56.400 -0.047 0.000 0.860 117 E CB 0.262 29.935 29.700 -0.046 0.000 0.811 117 E HN 0.071 nan 8.360 nan 0.000 0.502 118 K N 0.514 120.880 120.400 -0.057 0.000 2.592 118 K HA 0.135 4.454 4.320 -0.001 0.000 0.203 118 K C -0.366 176.198 176.600 -0.060 0.000 1.070 118 K CA -0.125 56.132 56.287 -0.050 0.000 1.062 118 K CB 1.314 33.783 32.500 -0.050 0.000 0.814 118 K HN -0.040 nan 8.250 nan 0.000 0.502 119 S N 0.113 115.775 115.700 -0.063 0.000 2.632 119 S HA 0.464 4.934 4.470 -0.001 0.000 0.289 119 S C -0.650 173.922 174.600 -0.046 0.000 1.115 119 S CA -1.033 57.121 58.200 -0.076 0.000 0.889 119 S CB 1.615 64.753 63.200 -0.105 0.000 1.116 119 S HN 0.206 nan 8.310 nan 0.000 0.486 120 N N 0.017 118.668 118.700 -0.081 0.000 2.604 120 N HA 0.288 5.028 4.740 -0.001 0.000 0.297 120 N C 1.229 176.730 175.510 -0.014 0.000 1.266 120 N CA -1.086 51.957 53.050 -0.011 0.000 0.961 120 N CB -0.185 38.273 38.487 -0.048 0.000 1.166 120 N HN 0.983 nan 8.380 nan 0.000 0.601 121 W N -0.805 120.593 121.300 0.165 0.000 2.468 121 W HA 0.029 4.689 4.660 -0.001 0.000 0.262 121 W C 0.981 177.675 176.519 0.293 0.000 1.241 121 W CA 0.152 57.724 57.345 0.378 0.000 1.232 121 W CB -0.923 28.757 29.460 0.366 0.000 1.124 121 W HN 0.344 nan 8.180 nan 0.000 0.597 122 M N 1.685 120.752 119.600 -0.887 0.000 2.358 122 M HA -0.177 4.302 4.480 -0.001 0.000 0.264 122 M C 2.462 178.701 176.300 -0.101 0.000 1.064 122 M CA 2.208 57.006 55.300 -0.837 0.000 1.093 122 M CB -0.538 31.291 32.600 -1.285 0.000 1.401 122 M HN 0.039 nan 8.290 nan 0.000 0.440 123 R N -0.331 120.127 120.500 -0.070 0.000 2.193 123 R HA -0.168 4.172 4.340 -0.001 0.000 0.229 123 R C 0.953 177.363 176.300 0.182 0.000 1.110 123 R CA 1.497 57.664 56.100 0.111 0.000 0.988 123 R CB -0.667 29.566 30.300 -0.112 0.000 0.871 123 R HN 0.330 nan 8.270 nan 0.000 0.458 124 Y N 0.831 121.311 120.300 0.300 0.000 2.511 124 Y HA 0.215 4.765 4.550 -0.001 0.000 0.279 124 Y C 0.622 176.682 175.900 0.267 0.000 1.157 124 Y CA -0.470 57.800 58.100 0.282 0.000 1.300 124 Y CB 0.555 39.181 38.460 0.276 0.000 1.052 124 Y HN -0.178 nan 8.280 nan 0.000 0.529 125 V N 2.533 122.691 119.914 0.407 0.000 2.508 125 V HA 0.006 4.126 4.120 -0.001 0.000 0.281 125 V C 0.186 176.380 176.094 0.166 0.000 1.041 125 V CA -0.766 61.705 62.300 0.284 0.000 1.016 125 V CB 0.091 32.081 31.823 0.278 0.000 0.984 125 V HN 0.259 nan 8.190 nan 0.000 0.478 126 N N 6.651 125.408 118.700 0.095 0.000 2.503 126 N HA 0.331 5.071 4.740 -0.001 0.000 0.267 126 N C -2.394 173.089 175.510 -0.045 0.000 1.214 126 N CA -1.126 51.936 53.050 0.021 0.000 0.959 126 N CB 1.017 39.502 38.487 -0.005 0.000 1.142 126 N HN 0.396 nan 8.380 nan 0.000 0.455 127 P HA 0.151 nan 4.420 nan 0.000 0.277 127 P C -0.978 176.242 177.300 -0.133 0.000 1.240 127 P CA -0.421 62.654 63.100 -0.042 0.000 0.798 127 P CB 0.600 32.331 31.700 0.051 0.000 0.979 128 A N 2.149 124.937 122.820 -0.053 0.000 2.440 128 A HA 0.106 4.426 4.320 -0.001 0.000 0.251 128 A C 0.789 178.238 177.584 -0.226 0.000 1.089 128 A CA -0.050 51.897 52.037 -0.150 0.000 0.779 128 A CB -0.643 18.313 19.000 -0.073 0.000 1.022 128 A HN 0.661 nan 8.150 nan 0.000 0.492 129 H N 0.657 119.649 119.070 -0.131 0.000 2.551 129 H HA 0.162 4.718 4.556 -0.001 0.000 0.266 129 H C 0.589 175.768 175.328 -0.248 0.000 0.964 129 H CA 0.754 56.691 56.048 -0.184 0.000 1.180 129 H CB 0.314 30.008 29.762 -0.113 0.000 1.408 129 H HN 0.752 nan 8.280 nan 0.000 0.563 130 S N -1.806 113.816 115.700 -0.130 0.000 2.565 130 S HA 0.171 4.641 4.470 -0.001 0.000 0.269 130 S C -2.510 172.003 174.600 -0.146 0.000 1.153 130 S CA -1.351 56.759 58.200 -0.149 0.000 0.835 130 S CB 2.002 65.159 63.200 -0.072 0.000 1.122 130 S HN -0.279 nan 8.310 nan 0.000 0.462 131 P HA -0.108 nan 4.420 nan 0.000 0.216 131 P C 1.546 178.823 177.300 -0.039 0.000 1.150 131 P CA 1.197 64.254 63.100 -0.072 0.000 0.843 131 P CB 0.032 31.701 31.700 -0.052 0.000 0.787 132 R N 0.248 120.725 120.500 -0.038 0.000 2.096 132 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 132 R C 1.993 178.283 176.300 -0.017 0.000 1.127 132 R CA 1.462 57.549 56.100 -0.021 0.000 0.968 132 R CB -0.295 29.994 30.300 -0.019 0.000 0.861 132 R HN 0.210 nan 8.270 nan 0.000 0.440 133 E N 0.195 120.378 120.200 -0.028 0.000 2.158 133 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 133 E C 0.254 176.837 176.600 -0.028 0.000 0.982 133 E CA 0.056 56.439 56.400 -0.028 0.000 0.823 133 E CB 0.134 29.810 29.700 -0.041 0.000 0.766 133 E HN 0.349 nan 8.360 nan 0.000 0.468 134 Q N 1.647 121.431 119.800 -0.026 0.000 2.274 134 Q HA -0.056 4.284 4.340 -0.001 0.000 0.280 134 Q C -0.009 176.002 176.000 0.019 0.000 1.047 134 Q CA 0.303 56.107 55.803 0.002 0.000 0.907 134 Q CB 0.362 29.120 28.738 0.034 0.000 1.171 134 Q HN 0.165 nan 8.270 nan 0.000 0.381 135 N N 3.870 122.582 118.700 0.020 0.000 2.143 135 N HA 0.189 4.929 4.740 -0.001 0.000 0.222 135 N C -0.855 174.699 175.510 0.074 0.000 1.264 135 N CA -0.076 52.998 53.050 0.040 0.000 0.897 135 N CB 0.543 39.044 38.487 0.022 0.000 1.092 135 N HN 0.333 nan 8.380 nan 0.000 0.516 136 L N 0.526 121.778 121.223 0.049 0.000 2.386 136 L HA 0.848 5.187 4.340 -0.001 0.000 0.271 136 L C -0.801 176.090 176.870 0.034 0.000 0.993 136 L CA -1.316 53.559 54.840 0.059 0.000 0.819 136 L CB 2.209 44.234 42.059 -0.056 0.000 1.294 136 L HN 0.050 nan 8.230 nan 0.000 0.414 137 A N 2.204 125.077 122.820 0.089 0.000 2.288 137 A HA 0.838 5.157 4.320 -0.001 0.000 0.320 137 A C -0.146 177.458 177.584 0.034 0.000 1.217 137 A CA -0.452 51.599 52.037 0.025 0.000 0.840 137 A CB 1.211 20.164 19.000 -0.079 0.000 1.179 137 A HN 0.739 nan 8.150 nan 0.000 0.504 138 A N 1.478 124.328 122.820 0.050 0.000 2.328 138 A HA 0.575 4.895 4.320 -0.001 0.000 0.284 138 A C -0.198 177.640 177.584 0.423 0.000 1.160 138 A CA -0.223 51.993 52.037 0.298 0.000 0.818 138 A CB -0.081 19.090 19.000 0.285 0.000 1.087 138 A HN 0.961 nan 8.150 nan 0.000 0.504 139 C N 1.244 120.796 119.300 0.421 0.000 2.712 139 C HA 0.564 5.023 4.460 -0.001 0.000 0.308 139 C C -0.052 175.083 174.990 0.241 0.000 1.201 139 C CA -0.572 58.641 59.018 0.324 0.000 1.554 139 C CB 1.680 29.571 27.740 0.250 0.000 2.117 139 C HN 0.943 nan 8.230 nan 0.000 0.480 140 Q N 2.171 121.982 119.800 0.019 0.000 2.278 140 Q HA 0.405 4.745 4.340 -0.001 0.000 0.257 140 Q C -0.930 175.121 176.000 0.085 0.000 0.928 140 Q CA 0.191 55.968 55.803 -0.043 0.000 0.932 140 Q CB 0.509 29.088 28.738 -0.265 0.000 1.221 140 Q HN 0.811 nan 8.270 nan 0.000 0.434 141 N N 2.839 121.660 118.700 0.201 0.000 2.399 141 N HA 0.509 5.249 4.740 -0.001 0.000 0.284 141 N C -0.140 175.473 175.510 0.171 0.000 1.025 141 N CA 0.091 53.264 53.050 0.206 0.000 0.885 141 N CB 1.931 40.590 38.487 0.287 0.000 1.339 141 N HN 0.922 nan 8.380 nan 0.000 0.487 142 G N 1.782 110.630 108.800 0.080 0.000 2.561 142 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.289 142 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.289 142 G C 0.435 175.342 174.900 0.011 0.000 1.169 142 G CA 0.404 45.531 45.100 0.045 0.000 0.980 142 G HN 0.531 nan 8.290 nan 0.000 0.550 143 M N 1.730 121.336 119.600 0.010 0.000 2.419 143 M HA 0.281 4.760 4.480 -0.001 0.000 0.252 143 M C 0.127 176.410 176.300 -0.030 0.000 1.143 143 M CA -0.073 55.222 55.300 -0.008 0.000 0.985 143 M CB 0.186 32.795 32.600 0.015 0.000 1.489 143 M HN 0.311 nan 8.290 nan 0.000 0.484 144 N N 0.468 119.136 118.700 -0.053 0.000 2.362 144 N HA 0.500 5.240 4.740 -0.001 0.000 0.299 144 N C -1.018 174.329 175.510 -0.273 0.000 1.170 144 N CA -0.444 52.476 53.050 -0.216 0.000 0.825 144 N CB 2.065 40.328 38.487 -0.372 0.000 1.299 144 N HN -0.058 nan 8.380 nan 0.000 0.502 145 I N 1.920 122.225 120.570 -0.442 0.000 2.377 145 I HA 0.349 4.519 4.170 -0.001 0.000 0.293 145 I C -0.576 175.106 176.117 -0.726 0.000 0.987 145 I CA -0.376 60.692 61.300 -0.386 0.000 1.185 145 I CB 0.169 37.955 38.000 -0.357 0.000 1.341 145 I HN 0.385 nan 8.210 nan 0.000 0.455 146 Y N 5.112 125.310 120.300 -0.171 0.000 2.570 146 Y HA 0.571 5.120 4.550 -0.000 0.000 0.345 146 Y C -0.407 175.446 175.900 -0.079 0.000 1.014 146 Y CA -0.845 57.084 58.100 -0.285 0.000 1.063 146 Y CB 1.885 40.138 38.460 -0.344 0.000 1.272 146 Y HN 0.217 nan 8.280 nan 0.000 0.477 147 F N 1.365 121.266 119.950 -0.080 0.000 2.444 147 F HA 0.444 4.971 4.527 -0.001 0.000 0.342 147 F C -0.965 174.833 175.800 -0.003 0.000 1.121 147 F CA -1.895 56.103 58.000 -0.004 0.000 0.997 147 F CB 0.570 39.595 39.000 0.041 0.000 1.130 147 F HN 0.331 nan 8.300 nan 0.000 0.454 148 Y N 0.346 120.828 120.300 0.304 0.000 2.352 148 Y HA 0.396 4.945 4.550 -0.001 0.000 0.339 148 Y C 0.654 176.726 175.900 0.287 0.000 0.992 148 Y CA -1.154 57.116 58.100 0.284 0.000 1.100 148 Y CB 1.729 40.334 38.460 0.242 0.000 1.192 148 Y HN 0.587 nan 8.280 nan 0.000 0.458 149 T N 0.878 115.691 114.554 0.432 0.000 2.870 149 T HA 0.260 4.609 4.350 -0.001 0.000 0.300 149 T C 0.784 175.636 174.700 0.254 0.000 0.989 149 T CA -0.485 61.795 62.100 0.300 0.000 1.139 149 T CB 0.335 69.342 68.868 0.232 0.000 0.920 149 T HN 0.710 nan 8.240 nan 0.000 0.537 150 I N -0.720 119.956 120.570 0.177 0.000 4.018 150 I HA 0.402 4.572 4.170 -0.001 0.000 0.337 150 I C 0.351 176.483 176.117 0.025 0.000 1.327 150 I CA -0.761 60.598 61.300 0.099 0.000 1.100 150 I CB -0.188 37.882 38.000 0.117 0.000 1.025 150 I HN 0.685 nan 8.210 nan 0.000 0.396 151 K N 0.190 120.614 120.400 0.041 0.000 2.579 151 K HA 0.609 4.929 4.320 -0.001 0.000 0.284 151 K C -3.294 173.300 176.600 -0.009 0.000 0.990 151 K CA -1.798 54.498 56.287 0.015 0.000 0.880 151 K CB 0.989 33.496 32.500 0.012 0.000 1.488 151 K HN -0.337 nan 8.250 nan 0.000 0.425 152 P HA 0.128 nan 4.420 nan 0.000 0.269 152 P C -0.734 176.452 177.300 -0.191 0.000 1.209 152 P CA -0.077 62.907 63.100 -0.193 0.000 0.776 152 P CB 0.345 31.973 31.700 -0.120 0.000 0.876 153 I N 3.597 123.981 120.570 -0.311 0.000 2.437 153 I HA 0.276 4.445 4.170 -0.001 0.000 0.279 153 I C -2.294 173.701 176.117 -0.203 0.000 1.028 153 I CA -2.721 58.477 61.300 -0.170 0.000 1.142 153 I CB 1.627 39.574 38.000 -0.089 0.000 1.266 153 I HN 0.095 nan 8.210 nan 0.000 0.461 154 P HA 0.020 nan 4.420 nan 0.000 0.270 154 P C -0.018 177.310 177.300 0.046 0.000 1.227 154 P CA -0.190 62.959 63.100 0.082 0.000 0.788 154 P CB 0.579 32.347 31.700 0.112 0.000 0.926 155 A N 1.959 124.832 122.820 0.087 0.000 2.555 155 A HA 0.002 4.321 4.320 -0.001 0.000 0.233 155 A C 0.567 178.167 177.584 0.028 0.000 1.060 155 A CA 0.465 52.531 52.037 0.049 0.000 0.759 155 A CB -1.456 17.578 19.000 0.057 0.000 0.995 155 A HN 0.789 nan 8.150 nan 0.000 0.506 156 N N -0.865 117.842 118.700 0.011 0.000 2.725 156 N HA -0.144 4.596 4.740 -0.001 0.000 0.249 156 N C -0.685 174.830 175.510 0.008 0.000 1.103 156 N CA 1.189 54.243 53.050 0.008 0.000 0.707 156 N CB -0.820 37.677 38.487 0.016 0.000 1.043 156 N HN 0.700 nan 8.380 nan 0.000 0.553 157 Q N 0.481 120.281 119.800 0.000 0.000 2.306 157 Q HA 0.333 4.672 4.340 -0.001 0.000 0.265 157 Q C 0.001 175.995 176.000 -0.009 0.000 1.022 157 Q CA -0.493 55.310 55.803 -0.001 0.000 0.853 157 Q CB 1.494 30.232 28.738 -0.001 0.000 1.327 157 Q HN 0.327 nan 8.270 nan 0.000 0.449 158 E N 1.297 121.495 120.200 -0.004 0.000 2.373 158 E HA 0.157 4.506 4.350 -0.001 0.000 0.267 158 E C -0.803 175.791 176.600 -0.011 0.000 1.032 158 E CA -0.503 55.894 56.400 -0.005 0.000 0.889 158 E CB 0.600 30.300 29.700 -0.000 0.000 0.984 158 E HN 0.245 nan 8.360 nan 0.000 0.425 159 L N 5.172 126.391 121.223 -0.007 0.000 2.319 159 L HA 0.267 4.607 4.340 -0.001 0.000 0.280 159 L C -0.544 176.317 176.870 -0.014 0.000 1.099 159 L CA 0.469 55.304 54.840 -0.008 0.000 0.828 159 L CB 0.605 42.664 42.059 0.001 0.000 1.150 159 L HN 0.477 nan 8.230 nan 0.000 0.442 160 L N 4.643 125.843 121.223 -0.039 0.000 2.441 160 L HA 0.556 4.895 4.340 -0.001 0.000 0.270 160 L C -0.662 176.158 176.870 -0.083 0.000 0.973 160 L CA -0.527 54.274 54.840 -0.065 0.000 0.842 160 L CB 2.101 44.119 42.059 -0.067 0.000 1.239 160 L HN 0.286 nan 8.230 nan 0.000 0.406 161 V N 3.955 123.785 119.914 -0.141 0.000 2.732 161 V HA 0.591 4.711 4.120 -0.001 0.000 0.310 161 V C -1.308 174.764 176.094 -0.036 0.000 1.053 161 V CA -0.184 61.979 62.300 -0.229 0.000 0.957 161 V CB 2.443 33.870 31.823 -0.661 0.000 1.018 161 V HN 0.771 nan 8.190 nan 0.000 0.452 162 W N 4.654 125.787 121.300 -0.278 0.000 3.062 162 W HA 0.469 5.128 4.660 -0.001 0.000 0.336 162 W C -1.530 174.852 176.519 -0.228 0.000 1.224 162 W CA -0.939 56.237 57.345 -0.282 0.000 1.159 162 W CB 1.700 31.106 29.460 -0.091 0.000 1.454 162 W HN 0.563 nan 8.180 nan 0.000 0.569 163 Y N 2.379 122.291 120.300 -0.647 0.000 2.702 163 Y HA 0.034 4.584 4.550 -0.001 0.000 0.336 163 Y C 1.468 177.365 175.900 -0.006 0.000 1.235 163 Y CA 0.210 58.071 58.100 -0.399 0.000 1.492 163 Y CB -0.100 37.943 38.460 -0.694 0.000 1.308 163 Y HN 0.335 nan 8.280 nan 0.000 0.589 164 C N 2.786 122.230 119.300 0.239 0.000 2.705 164 C HA 0.225 4.685 4.460 -0.001 0.000 0.348 164 C C 2.139 177.215 174.990 0.143 0.000 1.386 164 C CA -0.858 58.298 59.018 0.231 0.000 2.361 164 C CB 0.220 28.071 27.740 0.185 0.000 2.486 164 C HN 1.093 nan 8.230 nan 0.000 0.728 165 R N 0.481 121.006 120.500 0.041 0.000 2.083 165 R HA -0.140 4.200 4.340 -0.001 0.000 0.237 165 R C 1.707 177.816 176.300 -0.319 0.000 1.137 165 R CA 2.557 58.407 56.100 -0.417 0.000 0.951 165 R CB -0.494 29.638 30.300 -0.280 0.000 0.851 165 R HN 0.853 nan 8.270 nan 0.000 0.434 166 D N -0.259 120.103 120.400 -0.063 0.000 2.117 166 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 166 D C 1.631 177.917 176.300 -0.025 0.000 0.982 166 D CA 0.867 54.836 54.000 -0.053 0.000 0.828 166 D CB -0.294 40.505 40.800 -0.000 0.000 0.967 166 D HN 0.168 nan 8.370 nan 0.000 0.464 167 F N 1.948 121.828 119.950 -0.117 0.000 2.113 167 F HA -0.033 4.493 4.527 -0.001 0.000 0.297 167 F C 2.271 177.913 175.800 -0.264 0.000 1.103 167 F CA 0.891 58.811 58.000 -0.134 0.000 1.248 167 F CB -0.857 38.182 39.000 0.065 0.000 0.999 167 F HN -0.083 nan 8.300 nan 0.000 0.475 168 A N 0.228 123.033 122.820 -0.026 0.000 1.892 168 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 168 A C 2.184 179.709 177.584 -0.099 0.000 1.188 168 A CA 1.936 53.914 52.037 -0.098 0.000 0.631 168 A CB -0.933 18.196 19.000 0.215 0.000 0.822 168 A HN 0.531 nan 8.150 nan 0.000 0.447 169 E N -0.564 119.562 120.200 -0.124 0.000 2.085 169 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 169 E C 2.284 178.692 176.600 -0.321 0.000 0.994 169 E CA 1.157 57.484 56.400 -0.122 0.000 0.801 169 E CB -0.240 29.404 29.700 -0.094 0.000 0.743 169 E HN 0.561 nan 8.360 nan 0.000 0.453 170 R N 0.362 120.650 120.500 -0.354 0.000 2.120 170 R HA -0.082 4.258 4.340 -0.001 0.000 0.234 170 R C 2.199 178.161 176.300 -0.564 0.000 1.123 170 R CA 0.842 56.615 56.100 -0.546 0.000 0.975 170 R CB -0.170 29.653 30.300 -0.794 0.000 0.866 170 R HN 0.199 nan 8.270 nan 0.000 0.446 171 L N -0.315 120.603 121.223 -0.508 0.000 2.591 171 L HA 0.080 4.420 4.340 -0.001 0.000 0.228 171 L C -0.097 176.462 176.870 -0.518 0.000 1.133 171 L CA -0.048 54.419 54.840 -0.622 0.000 0.880 171 L CB -0.245 41.151 42.059 -1.105 0.000 1.033 171 L HN 0.312 nan 8.230 nan 0.000 0.450 172 H N -1.779 117.186 119.070 -0.174 0.000 2.791 172 H HA -0.198 4.358 4.556 -0.001 0.000 0.302 172 H C -0.601 174.827 175.328 0.167 0.000 1.198 172 H CA 0.562 56.611 56.048 0.003 0.000 1.145 172 H CB -2.016 27.751 29.762 0.008 0.000 1.385 172 H HN 0.184 nan 8.280 nan 0.000 0.409 173 Y N 0.711 121.088 120.300 0.129 0.000 2.453 173 Y HA 0.387 4.936 4.550 -0.001 0.000 0.326 173 Y C -1.531 174.577 175.900 0.347 0.000 1.186 173 Y CA -2.906 55.314 58.100 0.201 0.000 1.200 173 Y CB 0.656 39.180 38.460 0.107 0.000 1.247 173 Y HN -0.009 nan 8.280 nan 0.000 0.482 174 P HA 0.264 nan 4.420 nan 0.000 0.276 174 P C -1.685 175.966 177.300 0.586 0.000 1.252 174 P CA 0.002 63.293 63.100 0.317 0.000 0.802 174 P CB 1.190 32.963 31.700 0.121 0.000 1.035 175 Y N -3.752 116.729 120.300 0.301 0.000 2.624 175 Y HA 0.602 5.151 4.550 -0.001 0.000 0.334 175 Y C -3.053 172.940 175.900 0.154 0.000 1.155 175 Y CA -3.295 55.013 58.100 0.347 0.000 1.046 175 Y CB -0.302 38.409 38.460 0.417 0.000 1.316 175 Y HN 0.126 nan 8.280 nan 0.000 0.457 176 P HA 0.240 nan 4.420 nan 0.000 0.264 176 P C 0.769 178.180 177.300 0.186 0.000 1.193 176 P CA 2.223 65.397 63.100 0.124 0.000 0.763 176 P CB 0.708 32.492 31.700 0.139 0.000 0.810 177 G N 1.639 110.476 108.800 0.060 0.000 2.175 177 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 177 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 177 G C 0.237 175.159 174.900 0.037 0.000 0.982 177 G CA -0.111 45.044 45.100 0.091 0.000 0.641 177 G HN 0.645 nan 8.290 nan 0.000 0.527 178 E N 0.628 120.686 120.200 -0.237 0.000 2.452 178 E HA 0.334 4.684 4.350 -0.001 0.000 0.261 178 E C 0.887 177.401 176.600 -0.144 0.000 0.987 178 E CA -0.450 55.678 56.400 -0.454 0.000 0.926 178 E CB 0.150 29.313 29.700 -0.896 0.000 0.934 178 E HN 0.403 nan 8.360 nan 0.000 0.452 179 L N 3.729 124.929 121.223 -0.039 0.000 2.461 179 L HA 0.118 4.458 4.340 -0.001 0.000 0.272 179 L C 0.935 177.791 176.870 -0.022 0.000 1.197 179 L CA -0.091 54.748 54.840 -0.002 0.000 0.836 179 L CB 0.737 42.821 42.059 0.042 0.000 1.105 179 L HN 0.706 nan 8.230 nan 0.000 0.477 180 T N -1.287 113.259 114.554 -0.013 0.000 2.923 180 T HA 0.369 4.718 4.350 -0.001 0.000 0.281 180 T C 1.068 175.768 174.700 0.001 0.000 0.995 180 T CA -0.871 61.221 62.100 -0.014 0.000 0.985 180 T CB 1.239 70.097 68.868 -0.016 0.000 1.114 180 T HN 0.527 nan 8.240 nan 0.000 0.548 181 M N 0.054 119.654 119.600 0.001 0.000 2.108 181 M HA -0.065 4.414 4.480 -0.001 0.000 0.261 181 M C 2.352 178.656 176.300 0.006 0.000 1.066 181 M CA 1.814 57.118 55.300 0.006 0.000 1.107 181 M CB -0.605 31.998 32.600 0.004 0.000 1.356 181 M HN 0.703 nan 8.290 nan 0.000 0.406 182 M N 0.979 120.581 119.600 0.003 0.000 2.117 182 M HA -0.184 4.295 4.480 -0.001 0.000 0.262 182 M C 1.439 177.743 176.300 0.007 0.000 1.065 182 M CA 2.044 57.346 55.300 0.004 0.000 1.114 182 M CB -0.573 32.027 32.600 0.001 0.000 1.361 182 M HN 0.250 nan 8.290 nan 0.000 0.408 183 N N -0.492 118.213 118.700 0.008 0.000 2.069 183 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 183 N C 1.540 177.061 175.510 0.018 0.000 1.031 183 N CA 1.631 54.689 53.050 0.013 0.000 0.852 183 N CB -0.385 38.111 38.487 0.016 0.000 1.018 183 N HN 0.357 nan 8.380 nan 0.000 0.423 184 L N 0.048 121.282 121.223 0.019 0.000 2.376 184 L HA -0.027 4.313 4.340 -0.001 0.000 0.219 184 L C 1.827 178.708 176.870 0.018 0.000 1.133 184 L CA 0.853 55.706 54.840 0.022 0.000 0.816 184 L CB -0.303 41.771 42.059 0.025 0.000 0.933 184 L HN 0.395 nan 8.230 nan 0.000 0.449 185 T N -5.525 109.037 114.554 0.014 0.000 3.044 185 T HA 0.267 4.616 4.350 -0.001 0.000 0.260 185 T C 0.973 175.680 174.700 0.011 0.000 1.019 185 T CA 0.303 62.410 62.100 0.012 0.000 0.921 185 T CB -0.155 68.719 68.868 0.010 0.000 1.053 185 T HN 0.239 nan 8.240 nan 0.000 0.533 186 Q N 0.000 119.807 119.800 0.011 0.000 2.315 186 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 186 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 186 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 186 Q HN 0.000 nan 8.270 nan 0.000 0.481