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 3iam_1_9 DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.914 175.900 0.024 0.000 1.272 26 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 26 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 27 P HA 0.102 nan 4.420 nan 0.000 0.258 27 P C 0.707 178.076 177.300 0.115 0.000 1.319 27 P CA 1.071 64.249 63.100 0.129 0.000 0.785 27 P CB 0.421 32.172 31.700 0.085 0.000 1.252 28 D N -0.888 119.616 120.400 0.173 0.000 2.422 28 D HA 0.140 4.780 4.640 0.000 0.000 0.218 28 D C 0.605 176.976 176.300 0.118 0.000 1.047 28 D CA 0.306 54.389 54.000 0.137 0.000 0.885 28 D CB 0.478 41.364 40.800 0.143 0.000 1.035 28 D HN 0.017 nan 8.370 nan 0.000 0.502 29 A N 2.541 125.443 122.820 0.136 0.000 2.267 29 A HA 0.504 4.824 4.320 0.000 0.000 0.315 29 A C -2.388 175.145 177.584 -0.085 0.000 1.297 29 A CA -1.216 50.783 52.037 -0.063 0.000 0.865 29 A CB 0.677 19.458 19.000 -0.365 0.000 1.165 29 A HN -0.146 nan 8.150 nan 0.000 0.513 30 P HA 0.001 nan 4.420 nan 0.000 0.263 30 P C -0.097 177.183 177.300 -0.033 0.000 1.168 30 P CA 0.286 63.383 63.100 -0.004 0.000 0.759 30 P CB 0.392 32.090 31.700 -0.003 0.000 0.782 31 V N 3.112 123.041 119.914 0.024 0.000 2.470 31 V HA 0.213 4.333 4.120 0.000 0.000 0.276 31 V C 1.010 177.046 176.094 -0.097 0.000 1.040 31 V CA -0.139 62.122 62.300 -0.065 0.000 1.008 31 V CB 0.416 32.173 31.823 -0.110 0.000 0.990 31 V HN 0.700 nan 8.190 nan 0.000 0.477 32 A N 7.520 130.246 122.820 -0.158 0.000 2.343 32 A HA 0.696 5.016 4.320 0.000 0.000 0.305 32 A C -0.466 176.956 177.584 -0.270 0.000 1.308 32 A CA -0.365 51.564 52.037 -0.180 0.000 0.949 32 A CB -0.286 18.620 19.000 -0.156 0.000 1.148 32 A HN 0.730 nan 8.150 nan 0.000 0.545 33 L N 2.028 123.038 121.223 -0.355 0.000 2.352 33 L HA 0.549 4.889 4.340 0.000 0.000 0.269 33 L C 0.331 176.994 176.870 -0.345 0.000 1.034 33 L CA -0.944 53.624 54.840 -0.454 0.000 0.806 33 L CB 0.540 42.152 42.059 -0.745 0.000 1.244 33 L HN 0.373 nan 8.230 nan 0.000 0.447 34 K N 1.765 122.025 120.400 -0.233 0.000 2.126 34 K HA 0.273 4.593 4.320 0.000 0.000 0.257 34 K C -1.740 174.811 176.600 -0.081 0.000 1.007 34 K CA -1.946 54.249 56.287 -0.154 0.000 0.928 34 K CB 0.617 33.074 32.500 -0.072 0.000 1.013 34 K HN 0.339 nan 8.250 nan 0.000 0.473 35 P HA -0.092 nan 4.420 nan 0.000 0.220 35 P C 0.834 178.296 177.300 0.269 0.000 1.148 35 P CA 1.183 64.319 63.100 0.060 0.000 0.803 35 P CB 0.354 32.050 31.700 -0.007 0.000 0.782 36 R N -1.681 118.937 120.500 0.197 0.000 2.299 36 R HA 0.138 4.478 4.340 0.000 0.000 0.197 36 R C 0.813 177.279 176.300 0.276 0.000 0.971 36 R CA -0.326 55.893 56.100 0.198 0.000 1.030 36 R CB -1.033 29.352 30.300 0.141 0.000 0.932 36 R HN 0.087 nan 8.270 nan 0.000 0.477 37 F N 1.309 121.364 119.950 0.175 0.000 2.642 37 F HA -0.121 4.406 4.527 0.000 0.000 0.371 37 F C 0.220 176.155 175.800 0.225 0.000 1.120 37 F CA 0.424 58.523 58.000 0.164 0.000 1.331 37 F CB 0.360 39.403 39.000 0.072 0.000 1.044 37 F HN 0.150 nan 8.300 nan 0.000 0.594 38 H N 5.464 123.888 119.070 -1.077 0.000 2.908 38 H HA 0.314 4.869 4.556 -0.001 0.000 0.269 38 H C 0.574 175.283 175.328 -1.032 0.000 1.303 38 H CA -0.227 55.325 56.048 -0.826 0.000 1.341 38 H CB 0.057 29.534 29.762 -0.475 0.000 1.519 38 H HN 0.832 nan 8.280 nan 0.000 0.505 39 G N 1.801 110.286 108.800 -0.524 0.000 2.971 39 G HA2 0.176 4.136 3.960 0.000 0.000 0.235 39 G HA3 0.176 4.136 3.960 0.000 0.000 0.235 39 G C -0.354 174.541 174.900 -0.009 0.000 1.351 39 G CA -0.974 44.036 45.100 -0.149 0.000 1.039 39 G HN 0.513 nan 8.290 nan 0.000 0.563 40 R N 0.331 120.896 120.500 0.108 0.000 2.480 40 R HA 0.025 4.365 4.340 0.000 0.000 0.303 40 R C -0.392 175.870 176.300 -0.064 0.000 0.985 40 R CA -0.281 55.873 56.100 0.090 0.000 1.051 40 R CB -0.321 30.043 30.300 0.106 0.000 0.935 40 R HN 0.619 nan 8.270 nan 0.000 0.410 41 H N 1.438 120.431 119.070 -0.130 0.000 3.115 41 H HA 0.006 4.562 4.556 -0.000 0.000 0.324 41 H C 0.205 175.479 175.328 -0.089 0.000 1.007 41 H CA 0.387 56.347 56.048 -0.147 0.000 1.385 41 H CB 0.423 30.106 29.762 -0.131 0.000 1.351 41 H HN 0.398 nan 8.280 nan 0.000 0.592 42 V N 4.794 124.688 119.914 -0.033 0.000 2.628 42 V HA 0.446 4.566 4.120 0.000 0.000 0.306 42 V C -0.779 175.297 176.094 -0.030 0.000 1.045 42 V CA -1.029 61.273 62.300 0.002 0.000 0.905 42 V CB 1.457 33.264 31.823 -0.027 0.000 0.997 42 V HN 0.650 nan 8.190 nan 0.000 0.436 43 L N 6.508 127.719 121.223 -0.020 0.000 2.265 43 L HA 0.511 4.851 4.340 0.000 0.000 0.289 43 L C 0.657 177.492 176.870 -0.059 0.000 1.033 43 L CA -0.281 54.504 54.840 -0.092 0.000 0.814 43 L CB 1.664 43.632 42.059 -0.151 0.000 1.203 43 L HN 0.935 nan 8.230 nan 0.000 0.423 44 T N 0.989 115.492 114.554 -0.085 0.000 2.874 44 T HA 0.581 4.932 4.350 0.000 0.000 0.281 44 T C 0.153 174.790 174.700 -0.105 0.000 0.994 44 T CA -0.706 61.351 62.100 -0.071 0.000 1.015 44 T CB 1.497 70.311 68.868 -0.089 0.000 1.028 44 T HN 0.516 nan 8.240 nan 0.000 0.523 45 R N 0.177 120.627 120.500 -0.083 0.000 2.828 45 R HA 0.472 4.812 4.340 0.000 0.000 0.264 45 R C 0.198 176.422 176.300 -0.128 0.000 1.022 45 R CA -1.025 55.023 56.100 -0.087 0.000 1.021 45 R CB 0.919 31.214 30.300 -0.008 0.000 1.163 45 R HN 0.686 nan 8.270 nan 0.000 0.494 46 H N 0.564 119.634 119.070 -0.000 0.000 2.534 46 H HA 0.076 4.631 4.556 -0.001 0.000 0.364 46 H C -1.497 173.833 175.328 0.003 0.000 1.328 46 H CA -1.593 54.455 56.048 0.001 0.000 1.415 46 H CB 0.485 30.245 29.762 -0.002 0.000 1.573 46 H HN 0.373 nan 8.280 nan 0.000 0.601 47 P HA -0.158 nan 4.420 nan 0.000 0.213 47 P C 0.922 178.261 177.300 0.065 0.000 1.170 47 P CA 1.441 64.589 63.100 0.081 0.000 0.902 47 P CB 0.168 31.905 31.700 0.062 0.000 0.789 48 N N -1.245 117.491 118.700 0.061 0.000 2.182 48 N HA -0.145 4.595 4.740 0.000 0.000 0.192 48 N C 1.450 176.981 175.510 0.036 0.000 1.007 48 N CA 2.121 55.190 53.050 0.031 0.000 0.873 48 N CB -0.909 37.579 38.487 0.002 0.000 0.998 48 N HN 0.357 nan 8.380 nan 0.000 0.436 49 G N -2.857 105.980 108.800 0.061 0.000 2.201 49 G HA2 -0.197 3.764 3.960 0.000 0.000 0.212 49 G HA3 -0.197 3.764 3.960 0.000 0.000 0.212 49 G C -0.231 174.696 174.900 0.044 0.000 0.994 49 G CA -0.249 44.876 45.100 0.042 0.000 0.644 49 G HN 0.116 nan 8.290 nan 0.000 0.508 50 L N 1.552 122.819 121.223 0.073 0.000 2.452 50 L HA 0.399 4.739 4.340 0.000 0.000 0.267 50 L C 1.027 177.960 176.870 0.105 0.000 1.188 50 L CA 0.147 55.034 54.840 0.078 0.000 0.821 50 L CB -0.002 42.115 42.059 0.095 0.000 1.102 50 L HN 0.373 nan 8.230 nan 0.000 0.470 51 E N 1.568 121.803 120.200 0.059 0.000 2.392 51 E HA 0.083 4.433 4.350 0.000 0.000 0.259 51 E C 0.323 176.952 176.600 0.049 0.000 1.108 51 E CA -0.399 56.015 56.400 0.023 0.000 0.916 51 E CB 0.938 30.643 29.700 0.009 0.000 0.989 51 E HN 0.385 nan 8.360 nan 0.000 0.432 52 K N 0.228 120.576 120.400 -0.086 0.000 2.361 52 K HA 0.026 4.346 4.320 0.000 0.000 0.196 52 K C 0.601 177.196 176.600 -0.008 0.000 1.039 52 K CA 0.023 56.236 56.287 -0.123 0.000 1.001 52 K CB 0.214 32.518 32.500 -0.327 0.000 0.795 52 K HN 0.408 nan 8.250 nan 0.000 0.495 53 C N 2.629 121.914 119.300 -0.025 0.000 2.499 53 C HA 0.271 4.731 4.460 0.000 0.000 0.386 53 C C 1.224 176.246 174.990 0.053 0.000 1.293 53 C CA -0.811 58.196 59.018 -0.018 0.000 1.884 53 C CB -0.926 26.760 27.740 -0.091 0.000 2.509 53 C HN 0.452 nan 8.230 nan 0.000 0.566 54 I N 4.112 124.714 120.570 0.054 0.000 3.736 54 I HA 0.373 4.543 4.170 0.000 0.000 0.338 54 I C 1.222 177.370 176.117 0.051 0.000 1.558 54 I CA 0.201 61.545 61.300 0.073 0.000 1.147 54 I CB -0.698 37.340 38.000 0.063 0.000 1.275 54 I HN 0.879 nan 8.210 nan 0.000 0.454 55 G N 2.587 111.417 108.800 0.051 0.000 2.341 55 G HA2 -0.359 3.601 3.960 0.000 0.000 0.292 55 G HA3 -0.359 3.601 3.960 0.000 0.000 0.292 55 G C 0.806 175.718 174.900 0.020 0.000 1.021 55 G CA 0.536 45.658 45.100 0.037 0.000 0.905 55 G HN 0.904 nan 8.290 nan 0.000 0.508 56 C N -2.145 117.173 119.300 0.030 0.000 2.594 56 C HA 0.598 5.058 4.460 0.000 0.000 0.265 56 C C 2.104 177.097 174.990 0.004 0.000 1.351 56 C CA 0.807 59.832 59.018 0.012 0.000 1.744 56 C CB -0.452 27.297 27.740 0.015 0.000 1.890 56 C HN 1.946 nan 8.230 nan 0.000 0.551 57 S N -0.762 114.950 115.700 0.020 0.000 3.521 57 S HA -0.189 4.281 4.470 0.000 0.000 0.328 57 S C 0.482 175.078 174.600 -0.008 0.000 1.165 57 S CA 0.800 58.996 58.200 -0.007 0.000 0.941 57 S CB -1.619 61.543 63.200 -0.063 0.000 0.951 57 S HN 0.791 nan 8.310 nan 0.000 0.539 58 L N 0.984 122.215 121.223 0.012 0.000 2.249 58 L HA 0.153 4.493 4.340 0.000 0.000 0.207 58 L C 2.604 179.479 176.870 0.009 0.000 1.090 58 L CA 1.977 56.821 54.840 0.006 0.000 0.802 58 L CB -0.905 41.159 42.059 0.007 0.000 0.947 58 L HN 0.863 nan 8.230 nan 0.000 0.453 59 C N -1.364 117.951 119.300 0.025 0.000 2.418 59 C HA -0.109 4.351 4.460 0.000 0.000 0.280 59 C C 2.831 177.821 174.990 0.000 0.000 1.223 59 C CA 0.455 59.487 59.018 0.024 0.000 1.736 59 C CB -1.807 25.978 27.740 0.075 0.000 2.056 59 C HN 0.525 nan 8.230 nan 0.000 0.459 60 A N 1.717 124.530 122.820 -0.011 0.000 2.023 60 A HA -0.072 4.248 4.320 0.000 0.000 0.223 60 A C 2.492 180.074 177.584 -0.004 0.000 1.180 60 A CA 3.387 55.402 52.037 -0.036 0.000 0.659 60 A CB -1.276 17.678 19.000 -0.076 0.000 0.817 60 A HN 1.155 nan 8.150 nan 0.000 0.466 61 A N -0.733 122.086 122.820 -0.002 0.000 1.898 61 A HA 0.255 4.575 4.320 0.000 0.000 0.216 61 A C 2.418 180.013 177.584 0.018 0.000 1.181 61 A CA 1.886 53.931 52.037 0.015 0.000 0.620 61 A CB -0.842 18.160 19.000 0.003 0.000 0.819 61 A HN 1.195 nan 8.150 nan 0.000 0.442 62 A N -1.530 121.288 122.820 -0.004 0.000 2.119 62 A HA 0.105 4.425 4.320 0.000 0.000 0.216 62 A C 1.310 178.867 177.584 -0.046 0.000 1.152 62 A CA 0.636 52.664 52.037 -0.016 0.000 0.708 62 A CB -1.092 17.898 19.000 -0.017 0.000 0.805 62 A HN 0.661 nan 8.150 nan 0.000 0.460 63 C N 2.392 121.656 119.300 -0.061 0.000 2.657 63 C HA 0.301 4.761 4.460 0.000 0.000 0.404 63 C C -0.254 174.582 174.990 -0.257 0.000 1.369 63 C CA -1.163 57.782 59.018 -0.122 0.000 1.665 63 C CB 0.118 27.793 27.740 -0.107 0.000 2.453 63 C HN 0.482 nan 8.230 nan 0.000 0.599 64 P HA -0.036 nan 4.420 nan 0.000 0.222 64 P C 0.854 177.791 177.300 -0.606 0.000 1.147 64 P CA 1.671 64.554 63.100 -0.362 0.000 0.790 64 P CB 0.110 31.698 31.700 -0.186 0.000 0.780 65 A N -1.750 120.789 122.820 -0.468 0.000 2.303 65 A HA 0.144 4.464 4.320 0.000 0.000 0.217 65 A C -0.104 177.330 177.584 -0.250 0.000 1.205 65 A CA -0.398 51.439 52.037 -0.334 0.000 0.875 65 A CB -0.840 18.076 19.000 -0.141 0.000 0.910 65 A HN -0.009 nan 8.150 nan 0.000 0.501 66 Y N -2.199 118.091 120.300 -0.016 0.000 3.027 66 Y HA -0.260 4.290 4.550 -0.000 0.000 0.195 66 Y C 1.203 177.093 175.900 -0.016 0.000 1.381 66 Y CA 0.140 58.230 58.100 -0.016 0.000 1.015 66 Y CB -2.222 36.238 38.460 -0.000 0.000 1.329 66 Y HN 0.403 nan 8.280 nan 0.000 0.462 67 A N -0.502 122.333 122.820 0.023 0.000 2.431 67 A HA 0.582 4.902 4.320 0.000 0.000 0.239 67 A C 0.451 177.984 177.584 -0.084 0.000 1.230 67 A CA 0.036 52.055 52.037 -0.030 0.000 0.928 67 A CB 0.494 19.439 19.000 -0.090 0.000 1.006 67 A HN 0.385 nan 8.150 nan 0.000 0.520 68 I N -0.733 119.790 120.570 -0.079 0.000 2.465 68 I HA 0.392 4.562 4.170 0.000 0.000 0.291 68 I C -1.205 174.850 176.117 -0.104 0.000 1.014 68 I CA -0.876 60.318 61.300 -0.178 0.000 1.093 68 I CB 1.805 39.666 38.000 -0.232 0.000 1.267 68 I HN 0.179 nan 8.210 nan 0.000 0.431 69 Y N 6.074 126.210 120.300 -0.273 0.000 2.350 69 Y HA 0.648 5.199 4.550 0.001 0.000 0.338 69 Y C -0.994 174.760 175.900 -0.244 0.000 0.961 69 Y CA -0.737 57.250 58.100 -0.189 0.000 1.100 69 Y CB 1.646 40.032 38.460 -0.123 0.000 1.179 69 Y HN 0.255 nan 8.280 nan 0.000 0.454 70 V N 5.222 124.988 119.914 -0.246 0.000 2.443 70 V HA 0.416 4.536 4.120 0.000 0.000 0.293 70 V C -0.656 175.380 176.094 -0.096 0.000 1.021 70 V CA -1.071 61.170 62.300 -0.098 0.000 0.848 70 V CB 1.521 33.317 31.823 -0.044 0.000 0.998 70 V HN 0.716 nan 8.190 nan 0.000 0.424 71 E N 5.725 125.947 120.200 0.038 0.000 2.156 71 E HA 0.484 4.834 4.350 0.000 0.000 0.279 71 E C -2.644 173.924 176.600 -0.053 0.000 0.965 71 E CA -1.714 54.695 56.400 0.016 0.000 0.789 71 E CB 2.679 32.435 29.700 0.094 0.000 1.098 71 E HN 0.483 nan 8.360 nan 0.000 0.397 72 P HA 0.419 nan 4.420 nan 0.000 0.285 72 P C -1.556 175.587 177.300 -0.262 0.000 1.280 72 P CA -0.554 62.442 63.100 -0.173 0.000 0.862 72 P CB 1.512 33.147 31.700 -0.109 0.000 1.153 73 A N 0.058 122.596 122.820 -0.469 0.000 2.587 73 A HA 0.522 4.842 4.320 0.000 0.000 0.293 73 A C -1.121 176.320 177.584 -0.237 0.000 1.087 73 A CA -0.620 51.163 52.037 -0.423 0.000 0.692 73 A CB 0.954 19.563 19.000 -0.652 0.000 1.291 73 A HN 0.490 nan 8.150 nan 0.000 0.407 74 E N 1.372 121.579 120.200 0.010 0.000 2.194 74 E HA 0.164 4.514 4.350 0.000 0.000 0.284 74 E C -0.332 176.445 176.600 0.295 0.000 1.035 74 E CA -0.539 55.934 56.400 0.122 0.000 0.836 74 E CB 0.418 30.163 29.700 0.075 0.000 1.070 74 E HN 0.620 nan 8.360 nan 0.000 0.401 75 N N 3.137 122.028 118.700 0.318 0.000 2.345 75 N HA -0.092 4.649 4.740 0.000 0.000 0.243 75 N C -0.549 175.022 175.510 0.101 0.000 1.246 75 N CA 0.555 53.732 53.050 0.212 0.000 0.863 75 N CB 0.542 39.104 38.487 0.124 0.000 1.096 75 N HN 0.533 nan 8.380 nan 0.000 0.446 76 D N 1.849 122.269 120.400 0.033 0.000 2.280 76 D HA 0.216 4.856 4.640 0.000 0.000 0.243 76 D C -1.715 174.585 176.300 -0.000 0.000 1.129 76 D CA -2.068 51.944 54.000 0.019 0.000 0.848 76 D CB 1.380 42.182 40.800 0.004 0.000 1.107 76 D HN 0.177 nan 8.370 nan 0.000 0.471 77 P HA -0.130 nan 4.420 nan 0.000 0.216 77 P C 0.977 178.273 177.300 -0.007 0.000 1.150 77 P CA 1.015 64.116 63.100 0.002 0.000 0.837 77 P CB 0.495 32.200 31.700 0.007 0.000 0.786 78 E N -1.115 119.081 120.200 -0.006 0.000 2.072 78 E HA -0.099 4.251 4.350 0.000 0.000 0.191 78 E C 0.689 177.278 176.600 -0.018 0.000 0.985 78 E CA 0.850 57.245 56.400 -0.010 0.000 0.801 78 E CB -0.272 29.425 29.700 -0.006 0.000 0.750 78 E HN 0.001 nan 8.360 nan 0.000 0.452 79 N N 0.367 119.051 118.700 -0.027 0.000 2.762 79 N HA 0.180 4.920 4.740 0.000 0.000 0.252 79 N C -2.856 172.610 175.510 -0.074 0.000 1.269 79 N CA -2.005 51.020 53.050 -0.043 0.000 0.799 79 N CB 1.072 39.536 38.487 -0.039 0.000 1.173 79 N HN -0.085 nan 8.380 nan 0.000 0.516 80 P HA 0.146 nan 4.420 nan 0.000 0.284 80 P C 0.570 177.783 177.300 -0.145 0.000 1.253 80 P CA -0.411 62.632 63.100 -0.094 0.000 0.800 80 P CB 2.220 33.891 31.700 -0.048 0.000 0.961 81 V N 1.534 121.295 119.914 -0.255 0.000 2.379 81 V HA -0.023 4.097 4.120 0.000 0.000 0.243 81 V C 1.397 177.432 176.094 -0.098 0.000 1.035 81 V CA 1.938 64.063 62.300 -0.292 0.000 1.035 81 V CB -0.655 30.721 31.823 -0.746 0.000 0.673 81 V HN 0.820 nan 8.190 nan 0.000 0.457 82 S N -1.415 114.267 115.700 -0.030 0.000 2.685 82 S HA 0.747 5.218 4.470 0.000 0.000 0.282 82 S C 0.502 175.128 174.600 0.044 0.000 1.159 82 S CA -0.013 58.218 58.200 0.052 0.000 0.833 82 S CB 1.777 65.045 63.200 0.112 0.000 1.151 82 S HN 0.279 nan 8.310 nan 0.000 0.485 83 A N 0.403 123.252 122.820 0.049 0.000 2.067 83 A HA 0.459 4.779 4.320 0.000 0.000 0.217 83 A C 1.311 178.909 177.584 0.024 0.000 1.156 83 A CA 0.955 52.999 52.037 0.012 0.000 0.683 83 A CB -1.327 17.653 19.000 -0.033 0.000 0.808 83 A HN 1.163 nan 8.150 nan 0.000 0.455 84 G N -0.143 108.687 108.800 0.050 0.000 2.468 84 G HA2 0.280 4.241 3.960 0.000 0.000 0.264 84 G HA3 0.280 4.241 3.960 0.000 0.000 0.264 84 G C 0.512 175.443 174.900 0.051 0.000 1.460 84 G CA 0.340 45.469 45.100 0.047 0.000 1.060 84 G HN 0.514 nan 8.290 nan 0.000 0.543 85 E N -1.412 118.819 120.200 0.051 0.000 2.474 85 E HA 0.167 4.517 4.350 0.000 0.000 0.195 85 E C 1.000 177.651 176.600 0.085 0.000 1.039 85 E CA -0.176 56.259 56.400 0.059 0.000 0.881 85 E CB 0.567 30.291 29.700 0.039 0.000 0.970 85 E HN 0.252 nan 8.360 nan 0.000 0.486 86 R N 0.936 121.489 120.500 0.089 0.000 2.480 86 R HA 0.318 4.658 4.340 0.000 0.000 0.306 86 R C -1.488 174.899 176.300 0.144 0.000 0.958 86 R CA -0.699 55.448 56.100 0.079 0.000 0.861 86 R CB 1.041 31.358 30.300 0.029 0.000 1.171 86 R HN 0.117 nan 8.270 nan 0.000 0.445 87 Y N 0.932 121.247 120.300 0.026 0.000 2.686 87 Y HA 0.821 5.371 4.550 -0.000 0.000 0.330 87 Y C -1.264 174.661 175.900 0.041 0.000 1.082 87 Y CA -1.348 56.770 58.100 0.029 0.000 1.158 87 Y CB 1.295 39.771 38.460 0.027 0.000 1.333 87 Y HN 0.507 nan 8.280 nan 0.000 0.519 88 A N 2.195 125.050 122.820 0.058 0.000 2.280 88 A HA 0.320 4.640 4.320 0.000 0.000 0.320 88 A C 0.868 178.431 177.584 -0.034 0.000 1.366 88 A CA -0.720 51.304 52.037 -0.022 0.000 0.938 88 A CB 0.473 19.554 19.000 0.136 0.000 1.157 88 A HN 0.927 nan 8.150 nan 0.000 0.536 89 K N 2.098 122.330 120.400 -0.281 0.000 2.002 89 K HA -0.010 4.310 4.320 0.000 0.000 0.209 89 K C 0.066 176.713 176.600 0.077 0.000 1.048 89 K CA 1.521 57.744 56.287 -0.106 0.000 0.930 89 K CB 0.021 32.421 32.500 -0.167 0.000 0.714 89 K HN 0.469 nan 8.250 nan 0.000 0.438 90 V N 0.905 120.867 119.914 0.080 0.000 2.495 90 V HA 0.258 4.378 4.120 0.000 0.000 0.298 90 V C -1.464 174.746 176.094 0.194 0.000 1.031 90 V CA -0.780 61.597 62.300 0.130 0.000 0.871 90 V CB 1.316 33.205 31.823 0.109 0.000 0.988 90 V HN 0.185 nan 8.190 nan 0.000 0.432 91 Y N 3.606 123.948 120.300 0.071 0.000 2.346 91 Y HA 0.622 5.171 4.550 -0.000 0.000 0.332 91 Y C -0.208 175.727 175.900 0.060 0.000 0.985 91 Y CA -0.383 57.755 58.100 0.063 0.000 1.112 91 Y CB 1.714 40.201 38.460 0.046 0.000 1.170 91 Y HN 0.668 nan 8.280 nan 0.000 0.447 92 E N 6.538 126.570 120.200 -0.279 0.000 2.278 92 E HA 0.479 4.829 4.350 0.000 0.000 0.272 92 E C -1.518 174.950 176.600 -0.220 0.000 0.890 92 E CA -0.604 55.720 56.400 -0.127 0.000 0.770 92 E CB 2.278 31.947 29.700 -0.052 0.000 1.212 92 E HN 0.564 nan 8.360 nan 0.000 0.415 93 I N 2.660 123.153 120.570 -0.127 0.000 2.411 93 I HA 0.209 4.379 4.170 0.000 0.000 0.284 93 I C -0.081 175.980 176.117 -0.095 0.000 1.012 93 I CA -0.521 60.667 61.300 -0.187 0.000 1.119 93 I CB 1.413 39.203 38.000 -0.349 0.000 1.261 93 I HN 0.418 nan 8.210 nan 0.000 0.448 94 N N 6.878 125.531 118.700 -0.078 0.000 2.466 94 N HA 0.059 4.799 4.740 0.000 0.000 0.263 94 N C 1.160 176.627 175.510 -0.071 0.000 1.178 94 N CA -0.535 52.489 53.050 -0.044 0.000 0.983 94 N CB 0.570 39.055 38.487 -0.004 0.000 1.331 94 N HN 0.577 nan 8.380 nan 0.000 0.500 95 M N 2.536 122.102 119.600 -0.057 0.000 2.346 95 M HA -0.152 4.328 4.480 0.000 0.000 0.263 95 M C 1.432 177.751 176.300 0.032 0.000 1.064 95 M CA 0.991 56.282 55.300 -0.014 0.000 1.083 95 M CB -0.605 32.012 32.600 0.028 0.000 1.399 95 M HN 0.647 nan 8.290 nan 0.000 0.435 96 L N -1.231 119.950 121.223 -0.069 0.000 2.478 96 L HA -0.128 4.212 4.340 0.000 0.000 0.223 96 L C 2.361 179.227 176.870 -0.007 0.000 1.140 96 L CA 0.484 55.270 54.840 -0.090 0.000 0.842 96 L CB -0.358 41.490 42.059 -0.352 0.000 0.953 96 L HN 0.211 nan 8.230 nan 0.000 0.452 97 R N -0.719 119.783 120.500 0.004 0.000 2.146 97 R HA 0.094 4.434 4.340 0.000 0.000 0.206 97 R C 0.872 177.186 176.300 0.023 0.000 1.049 97 R CA 0.031 56.150 56.100 0.032 0.000 1.029 97 R CB -0.384 29.938 30.300 0.036 0.000 0.949 97 R HN 0.209 nan 8.270 nan 0.000 0.471 98 C N 0.203 119.498 119.300 -0.008 0.000 2.692 98 C HA 0.016 4.476 4.460 0.000 0.000 0.409 98 C C 1.674 176.738 174.990 0.124 0.000 1.284 98 C CA -0.079 58.901 59.018 -0.064 0.000 1.909 98 C CB -0.393 27.170 27.740 -0.295 0.000 2.713 98 C HN 0.542 nan 8.230 nan 0.000 0.649 99 I N 2.975 123.613 120.570 0.113 0.000 4.403 99 I HA 0.391 4.561 4.170 0.000 0.000 0.331 99 I C 0.276 176.660 176.117 0.445 0.000 1.327 99 I CA 0.113 61.566 61.300 0.255 0.000 1.175 99 I CB -0.191 37.867 38.000 0.096 0.000 1.165 99 I HN 0.756 nan 8.210 nan 0.000 0.413 100 F N -0.245 119.711 119.950 0.009 0.000 2.975 100 F HA -0.264 4.263 4.527 -0.000 0.000 0.319 100 F C 1.614 177.461 175.800 0.078 0.000 0.976 100 F CA 0.470 58.459 58.000 -0.019 0.000 1.072 100 F CB -2.235 36.727 39.000 -0.064 0.000 1.165 100 F HN 0.314 nan 8.300 nan 0.000 0.758 101 C N -2.092 117.275 119.300 0.112 0.000 2.735 101 C HA 0.656 5.116 4.460 0.000 0.000 0.271 101 C C 2.213 177.237 174.990 0.056 0.000 1.281 101 C CA 0.411 59.501 59.018 0.121 0.000 1.719 101 C CB 0.201 27.969 27.740 0.046 0.000 2.024 101 C HN 1.890 nan 8.230 nan 0.000 0.566 102 G N 1.494 110.235 108.800 -0.098 0.000 2.168 102 G HA2 -0.301 3.659 3.960 0.000 0.000 0.263 102 G HA3 -0.301 3.659 3.960 0.000 0.000 0.263 102 G C 0.720 175.566 174.900 -0.090 0.000 0.977 102 G CA 0.644 45.629 45.100 -0.192 0.000 0.659 102 G HN 0.599 nan 8.290 nan 0.000 0.533 103 L N 0.198 121.392 121.223 -0.048 0.000 2.079 103 L HA -0.242 4.098 4.340 0.000 0.000 0.210 103 L C 3.404 180.251 176.870 -0.039 0.000 1.081 103 L CA 2.599 57.417 54.840 -0.035 0.000 0.752 103 L CB -0.843 41.196 42.059 -0.033 0.000 0.896 103 L HN 0.817 nan 8.230 nan 0.000 0.433 104 C N -1.133 118.143 119.300 -0.042 0.000 2.436 104 C HA -0.195 4.266 4.460 0.000 0.000 0.277 104 C C 2.579 177.553 174.990 -0.026 0.000 1.241 104 C CA 0.846 59.850 59.018 -0.022 0.000 1.721 104 C CB -1.271 26.469 27.740 0.001 0.000 2.043 104 C HN 0.648 nan 8.230 nan 0.000 0.472 105 E N 1.620 121.787 120.200 -0.056 0.000 2.267 105 E HA -0.293 4.057 4.350 0.000 0.000 0.197 105 E C 2.115 178.679 176.600 -0.060 0.000 0.998 105 E CA 1.598 57.954 56.400 -0.074 0.000 0.830 105 E CB -0.356 29.264 29.700 -0.134 0.000 0.751 105 E HN 0.855 nan 8.360 nan 0.000 0.491 106 E N -0.487 119.682 120.200 -0.051 0.000 2.170 106 E HA -0.037 4.313 4.350 0.000 0.000 0.191 106 E C 1.849 178.435 176.600 -0.024 0.000 0.981 106 E CA 0.710 57.089 56.400 -0.036 0.000 0.830 106 E CB -0.024 29.658 29.700 -0.031 0.000 0.775 106 E HN 0.358 nan 8.360 nan 0.000 0.470 107 A N 0.551 123.359 122.820 -0.020 0.000 1.970 107 A HA -0.030 4.290 4.320 0.000 0.000 0.216 107 A C 1.312 178.891 177.584 -0.008 0.000 1.170 107 A CA 0.328 52.358 52.037 -0.012 0.000 0.645 107 A CB -0.579 18.416 19.000 -0.009 0.000 0.816 107 A HN 0.440 nan 8.150 nan 0.000 0.447 108 C N 2.390 121.683 119.300 -0.011 0.000 2.638 108 C HA 0.292 4.752 4.460 0.000 0.000 0.410 108 C C -0.443 174.541 174.990 -0.011 0.000 1.404 108 C CA -0.829 58.183 59.018 -0.010 0.000 1.651 108 C CB 0.032 27.759 27.740 -0.020 0.000 2.495 108 C HN 0.492 nan 8.230 nan 0.000 0.606 109 P HA 0.005 nan 4.420 nan 0.000 0.241 109 P C 1.093 178.397 177.300 0.006 0.000 1.191 109 P CA 1.416 64.518 63.100 0.002 0.000 0.771 109 P CB -0.031 31.674 31.700 0.008 0.000 0.929 110 T N -5.568 108.984 114.554 -0.002 0.000 2.978 110 T HA 0.350 4.700 4.350 0.000 0.000 0.248 110 T C 1.385 176.065 174.700 -0.034 0.000 1.018 110 T CA 0.782 62.883 62.100 0.000 0.000 1.026 110 T CB -0.537 68.333 68.868 0.003 0.000 1.032 110 T HN 0.138 nan 8.240 nan 0.000 0.485 111 G N 1.017 109.788 108.800 -0.049 0.000 2.171 111 G HA2 -0.013 3.947 3.960 0.000 0.000 0.238 111 G HA3 -0.013 3.947 3.960 0.000 0.000 0.238 111 G C 0.769 175.608 174.900 -0.103 0.000 1.039 111 G CA 0.196 45.254 45.100 -0.070 0.000 0.759 111 G HN 0.990 nan 8.290 nan 0.000 0.501 112 A N -0.564 122.194 122.820 -0.103 0.000 1.843 112 A HA 0.627 4.947 4.320 0.000 0.000 0.213 112 A C 1.272 178.778 177.584 -0.131 0.000 1.239 112 A CA 1.359 53.317 52.037 -0.132 0.000 0.606 112 A CB -0.069 18.851 19.000 -0.134 0.000 0.903 112 A HN 1.269 nan 8.150 nan 0.000 0.455 113 I N 0.865 121.365 120.570 -0.116 0.000 2.471 113 I HA 0.400 4.570 4.170 0.000 0.000 0.286 113 I C -1.009 175.054 176.117 -0.089 0.000 1.079 113 I CA 0.119 61.369 61.300 -0.084 0.000 1.398 113 I CB 1.017 39.008 38.000 -0.015 0.000 1.403 113 I HN 0.064 nan 8.210 nan 0.000 0.530 114 V N 7.978 127.820 119.914 -0.120 0.000 2.752 114 V HA 0.276 4.396 4.120 0.000 0.000 0.302 114 V C -0.196 175.724 176.094 -0.291 0.000 1.133 114 V CA -0.926 61.255 62.300 -0.198 0.000 0.919 114 V CB 1.704 33.406 31.823 -0.202 0.000 1.026 114 V HN 0.505 nan 8.190 nan 0.000 0.429 115 L N 3.513 124.499 121.223 -0.396 0.000 2.485 115 L HA 0.460 4.800 4.340 0.000 0.000 0.275 115 L C 1.223 177.768 176.870 -0.543 0.000 1.207 115 L CA 0.820 55.347 54.840 -0.521 0.000 0.855 115 L CB 0.471 42.158 42.059 -0.620 0.000 1.114 115 L HN 0.878 nan 8.230 nan 0.000 0.485 116 G N 0.778 109.259 108.800 -0.530 0.000 3.099 116 G HA2 0.253 4.213 3.960 0.000 0.000 0.151 116 G HA3 0.253 4.213 3.960 0.000 0.000 0.151 116 G C -0.211 174.337 174.900 -0.586 0.000 1.265 116 G CA 0.063 44.698 45.100 -0.775 0.000 0.981 116 G HN 0.511 nan 8.290 nan 0.000 0.601 117 Y N -0.178 120.052 120.300 -0.117 0.000 2.585 117 Y HA 0.261 4.811 4.550 -0.000 0.000 0.272 117 Y C 0.348 176.391 175.900 0.237 0.000 1.119 117 Y CA -0.880 57.224 58.100 0.006 0.000 1.255 117 Y CB -0.238 38.056 38.460 -0.276 0.000 1.284 117 Y HN 0.243 nan 8.280 nan 0.000 0.499 118 D N 1.425 122.162 120.400 0.562 0.000 2.533 118 D HA 0.001 4.641 4.640 0.000 0.000 0.236 118 D C 0.546 177.142 176.300 0.493 0.000 1.137 118 D CA 0.795 55.151 54.000 0.592 0.000 0.867 118 D CB 0.163 41.213 40.800 0.415 0.000 1.170 118 D HN 0.344 nan 8.370 nan 0.000 0.474 119 F N -1.042 119.106 119.950 0.330 0.000 2.856 119 F HA 0.308 4.835 4.527 -0.000 0.000 0.338 119 F C 0.475 176.360 175.800 0.141 0.000 1.005 119 F CA -0.609 57.517 58.000 0.210 0.000 1.155 119 F CB -0.150 38.992 39.000 0.237 0.000 1.010 119 F HN 0.034 nan 8.300 nan 0.000 0.587 120 E N 3.659 123.435 120.200 -0.706 0.000 1.833 120 E HA 0.157 4.507 4.350 0.000 0.000 0.258 120 E C 0.080 176.596 176.600 -0.141 0.000 1.257 120 E CA 0.206 56.316 56.400 -0.484 0.000 1.003 120 E CB -0.192 29.181 29.700 -0.546 0.000 1.068 120 E HN 0.679 nan 8.360 nan 0.000 0.422 121 M N -0.430 119.144 119.600 -0.043 0.000 4.050 121 M HA 0.400 4.880 4.480 0.000 0.000 0.524 121 M C -0.292 176.017 176.300 0.016 0.000 1.863 121 M CA -0.579 54.740 55.300 0.031 0.000 0.644 121 M CB 0.705 33.370 32.600 0.108 0.000 1.477 121 M HN 0.104 nan 8.290 nan 0.000 0.570 122 A N 0.557 123.355 122.820 -0.036 0.000 2.332 122 A HA 0.731 5.051 4.320 0.000 0.000 0.258 122 A C -0.455 177.014 177.584 -0.191 0.000 1.087 122 A CA 0.185 52.176 52.037 -0.076 0.000 0.802 122 A CB 0.510 19.469 19.000 -0.069 0.000 1.042 122 A HN 0.678 nan 8.150 nan 0.000 0.489 123 D N -1.460 118.791 120.400 -0.247 0.000 2.768 123 D HA 0.354 4.994 4.640 0.000 0.000 0.327 123 D C -0.465 175.608 176.300 -0.379 0.000 1.302 123 D CA -0.252 53.470 54.000 -0.463 0.000 0.897 123 D CB 0.781 41.458 40.800 -0.205 0.000 1.420 123 D HN 0.340 nan 8.370 nan 0.000 0.494 124 Y N 0.487 120.814 120.300 0.045 0.000 2.382 124 Y HA 0.244 4.794 4.550 0.000 0.000 0.292 124 Y C 0.722 176.660 175.900 0.063 0.000 1.151 124 Y CA 0.219 58.347 58.100 0.048 0.000 1.198 124 Y CB 0.229 38.711 38.460 0.037 0.000 1.195 124 Y HN 0.048 nan 8.280 nan 0.000 0.530 125 E N 0.334 120.666 120.200 0.221 0.000 2.197 125 E HA 0.046 4.396 4.350 0.000 0.000 0.281 125 E C -0.158 176.549 176.600 0.178 0.000 0.995 125 E CA -0.477 56.030 56.400 0.178 0.000 0.808 125 E CB 1.035 30.822 29.700 0.146 0.000 1.093 125 E HN 0.213 nan 8.360 nan 0.000 0.394 126 Y N 3.505 123.843 120.300 0.063 0.000 2.030 126 Y HA -0.335 4.215 4.550 0.000 0.000 0.272 126 Y C 2.170 178.100 175.900 0.051 0.000 1.185 126 Y CA 2.513 60.646 58.100 0.055 0.000 1.120 126 Y CB -0.203 38.284 38.460 0.046 0.000 0.955 126 Y HN 0.528 nan 8.280 nan 0.000 0.495 127 S N -1.024 114.901 115.700 0.374 0.000 2.595 127 S HA -0.075 4.395 4.470 0.000 0.000 0.235 127 S C 0.936 175.599 174.600 0.105 0.000 0.974 127 S CA 0.967 59.310 58.200 0.239 0.000 0.942 127 S CB -0.263 63.042 63.200 0.175 0.000 0.766 127 S HN 0.471 nan 8.310 nan 0.000 0.536 128 D N 0.898 121.347 120.400 0.082 0.000 2.339 128 D HA 0.268 4.908 4.640 0.000 0.000 0.217 128 D C 1.023 177.337 176.300 0.024 0.000 1.050 128 D CA 0.255 54.278 54.000 0.038 0.000 0.856 128 D CB 0.045 40.874 40.800 0.049 0.000 0.922 128 D HN 0.382 nan 8.370 nan 0.000 0.518 129 L N 0.164 121.405 121.223 0.031 0.000 2.640 129 L HA 0.190 4.530 4.340 0.000 0.000 0.230 129 L C 0.415 177.372 176.870 0.145 0.000 1.123 129 L CA -0.098 54.792 54.840 0.084 0.000 0.900 129 L CB 1.038 43.072 42.059 -0.041 0.000 1.146 129 L HN -0.108 nan 8.230 nan 0.000 0.484 130 V N 0.131 120.102 119.914 0.095 0.000 2.389 130 V HA 0.197 4.317 4.120 0.000 0.000 0.264 130 V C -0.173 176.020 176.094 0.166 0.000 1.049 130 V CA -0.397 61.972 62.300 0.115 0.000 0.932 130 V CB 0.095 31.948 31.823 0.050 0.000 1.011 130 V HN 0.016 nan 8.190 nan 0.000 0.475 131 Y N 4.753 125.047 120.300 -0.009 0.000 2.299 131 Y HA 0.678 5.228 4.550 0.000 0.000 0.335 131 Y C 1.101 177.020 175.900 0.032 0.000 1.287 131 Y CA 0.557 58.669 58.100 0.022 0.000 1.424 131 Y CB 1.260 39.744 38.460 0.039 0.000 1.326 131 Y HN 0.804 nan 8.280 nan 0.000 0.567 132 G N 0.384 109.281 108.800 0.163 0.000 2.816 132 G HA2 0.315 4.275 3.960 0.000 0.000 0.288 132 G HA3 0.315 4.275 3.960 0.000 0.000 0.288 132 G C 0.185 175.196 174.900 0.185 0.000 1.334 132 G CA -0.804 44.384 45.100 0.147 0.000 0.978 132 G HN 0.558 nan 8.290 nan 0.000 0.493 133 K N -0.076 120.437 120.400 0.189 0.000 2.052 133 K HA -0.201 4.119 4.320 0.000 0.000 0.215 133 K C 2.297 178.962 176.600 0.109 0.000 1.053 133 K CA 2.433 58.814 56.287 0.156 0.000 0.934 133 K CB 0.058 32.645 32.500 0.146 0.000 0.717 133 K HN 0.572 nan 8.250 nan 0.000 0.450 134 E N 0.204 120.458 120.200 0.089 0.000 2.409 134 E HA -0.203 4.147 4.350 0.000 0.000 0.198 134 E C 0.587 177.230 176.600 0.072 0.000 1.024 134 E CA 1.220 57.659 56.400 0.065 0.000 0.861 134 E CB -0.045 29.681 29.700 0.043 0.000 0.788 134 E HN 0.414 nan 8.360 nan 0.000 0.521 135 D N 0.232 120.693 120.400 0.101 0.000 2.346 135 D HA 0.118 4.758 4.640 0.000 0.000 0.206 135 D C 1.325 177.780 176.300 0.258 0.000 1.001 135 D CA 0.619 54.697 54.000 0.130 0.000 0.871 135 D CB 0.252 41.083 40.800 0.051 0.000 0.943 135 D HN 0.356 nan 8.370 nan 0.000 0.518 136 M N -0.105 119.625 119.600 0.216 0.000 2.340 136 M HA 0.164 4.644 4.480 0.000 0.000 0.345 136 M C -0.190 176.189 176.300 0.132 0.000 1.008 136 M CA -0.408 55.014 55.300 0.203 0.000 0.987 136 M CB 1.230 33.946 32.600 0.193 0.000 1.598 136 M HN -0.223 nan 8.290 nan 0.000 0.569 137 L N 1.143 122.429 121.223 0.104 0.000 2.473 137 L HA 0.029 4.369 4.340 0.000 0.000 0.265 137 L C 1.748 178.684 176.870 0.111 0.000 1.243 137 L CA 0.505 55.388 54.840 0.072 0.000 0.822 137 L CB 0.502 42.592 42.059 0.051 0.000 1.101 137 L HN 0.202 nan 8.230 nan 0.000 0.507 138 V N -1.369 118.603 119.914 0.097 0.000 2.548 138 V HA -0.119 4.002 4.120 0.000 0.000 0.249 138 V C 1.584 177.731 176.094 0.088 0.000 1.055 138 V CA 1.283 63.676 62.300 0.155 0.000 1.065 138 V CB -1.009 30.888 31.823 0.123 0.000 0.681 138 V HN 0.890 nan 8.190 nan 0.000 0.462 139 D N 1.139 121.567 120.400 0.046 0.000 2.264 139 D HA -0.053 4.587 4.640 0.000 0.000 0.208 139 D C 1.150 177.448 176.300 -0.002 0.000 0.966 139 D CA 0.788 54.793 54.000 0.009 0.000 0.864 139 D CB -0.102 40.705 40.800 0.011 0.000 0.933 139 D HN 0.470 nan 8.370 nan 0.000 0.499 140 V N 1.821 121.756 119.914 0.035 0.000 2.488 140 V HA 0.145 4.265 4.120 0.000 0.000 0.277 140 V C -0.382 175.731 176.094 0.032 0.000 1.046 140 V CA -0.511 61.814 62.300 0.043 0.000 0.986 140 V CB 1.437 33.307 31.823 0.079 0.000 0.989 140 V HN -0.076 nan 8.190 nan 0.000 0.475 141 V N 7.821 127.735 119.914 -0.001 0.000 2.350 141 V HA 0.884 5.004 4.120 0.000 0.000 0.276 141 V C 0.657 176.774 176.094 0.038 0.000 1.028 141 V CA 0.531 62.819 62.300 -0.020 0.000 0.860 141 V CB 0.150 31.939 31.823 -0.058 0.000 0.990 141 V HN 1.496 nan 8.190 nan 0.000 0.453 142 G N 3.874 112.733 108.800 0.098 0.000 2.612 142 G HA2 0.075 4.035 3.960 0.000 0.000 0.686 142 G HA3 0.075 4.035 3.960 0.000 0.000 0.686 142 G C -0.324 174.673 174.900 0.161 0.000 1.274 142 G CA -0.392 44.768 45.100 0.101 0.000 0.849 142 G HN 1.176 nan 8.290 nan 0.000 0.595 143 T N -1.570 113.077 114.554 0.154 0.000 2.936 143 T HA 0.659 5.009 4.350 0.000 0.000 0.282 143 T C 1.522 176.301 174.700 0.133 0.000 1.003 143 T CA 0.346 62.595 62.100 0.249 0.000 1.005 143 T CB 1.849 70.865 68.868 0.247 0.000 1.097 143 T HN 0.759 nan 8.240 nan 0.000 0.532 144 K N 0.862 121.304 120.400 0.071 0.000 1.988 144 K HA -0.095 4.225 4.320 0.000 0.000 0.221 144 K C -0.618 175.967 176.600 -0.024 0.000 1.053 144 K CA 2.019 58.243 56.287 -0.105 0.000 0.959 144 K CB -1.383 30.937 32.500 -0.301 0.000 0.728 144 K HN 0.544 nan 8.250 nan 0.000 0.447 145 P HA -0.246 nan 4.420 nan 0.000 0.216 145 P C 1.182 178.485 177.300 0.006 0.000 1.167 145 P CA 1.815 64.912 63.100 -0.005 0.000 0.914 145 P CB -0.197 31.481 31.700 -0.036 0.000 0.793 146 Q N -0.686 119.119 119.800 0.007 0.000 2.152 146 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 146 Q C 2.437 178.439 176.000 0.003 0.000 0.985 146 Q CA 1.408 57.210 55.803 -0.002 0.000 0.863 146 Q CB -0.323 28.410 28.738 -0.008 0.000 0.904 146 Q HN 0.384 nan 8.270 nan 0.000 0.422 147 R N -0.076 120.429 120.500 0.008 0.000 2.140 147 R HA 0.024 4.364 4.340 0.000 0.000 0.213 147 R C 2.263 178.564 176.300 0.002 0.000 1.059 147 R CA 0.559 56.661 56.100 0.004 0.000 1.000 147 R CB -0.070 30.233 30.300 0.005 0.000 0.910 147 R HN 0.131 nan 8.270 nan 0.000 0.455 148 R N 1.581 122.083 120.500 0.003 0.000 2.092 148 R HA -0.138 4.203 4.340 0.000 0.000 0.231 148 R C 1.998 178.310 176.300 0.020 0.000 1.119 148 R CA 1.693 57.799 56.100 0.010 0.000 0.970 148 R CB 0.002 30.312 30.300 0.017 0.000 0.864 148 R HN 0.182 nan 8.270 nan 0.000 0.440 149 E N -0.137 120.078 120.200 0.025 0.000 2.107 149 E HA -0.102 4.248 4.350 0.000 0.000 0.191 149 E C 1.386 177.995 176.600 0.015 0.000 0.982 149 E CA 0.952 57.368 56.400 0.028 0.000 0.809 149 E CB -0.060 29.661 29.700 0.034 0.000 0.756 149 E HN 0.475 nan 8.360 nan 0.000 0.459 150 A N 0.205 123.030 122.820 0.007 0.000 2.239 150 A HA -0.023 4.297 4.320 0.000 0.000 0.209 150 A C 1.739 179.324 177.584 0.002 0.000 1.171 150 A CA 0.650 52.688 52.037 0.001 0.000 0.768 150 A CB -0.100 18.897 19.000 -0.004 0.000 0.790 150 A HN 0.020 nan 8.150 nan 0.000 0.478 151 K N 0.860 121.263 120.400 0.005 0.000 2.057 151 K HA 0.004 4.324 4.320 0.000 0.000 0.209 151 K C 1.841 178.444 176.600 0.004 0.000 1.028 151 K CA 1.179 57.468 56.287 0.004 0.000 0.950 151 K CB -0.245 32.257 32.500 0.004 0.000 0.784 151 K HN 0.467 nan 8.250 nan 0.000 0.448 152 R N 0.123 120.627 120.500 0.007 0.000 2.400 152 R HA -0.003 4.337 4.340 0.000 0.000 0.207 152 R C -0.015 176.288 176.300 0.005 0.000 1.192 152 R CA 1.172 57.276 56.100 0.006 0.000 1.181 152 R CB -0.273 30.032 30.300 0.009 0.000 0.947 152 R HN 0.071 nan 8.270 nan 0.000 0.479 153 T N -1.124 113.432 114.554 0.004 0.000 3.051 153 T HA 0.182 4.532 4.350 0.000 0.000 0.254 153 T C 0.923 175.624 174.700 0.001 0.000 0.916 153 T CA 0.345 62.447 62.100 0.003 0.000 0.894 153 T CB 0.738 69.609 68.868 0.005 0.000 1.251 153 T HN 0.471 nan 8.240 nan 0.000 0.517 154 G N 2.344 111.144 108.800 -0.000 0.000 2.203 154 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 154 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 154 G C 0.030 174.928 174.900 -0.003 0.000 1.012 154 G CA 0.891 45.990 45.100 -0.002 0.000 0.749 154 G HN 0.515 nan 8.290 nan 0.000 0.512 155 K N 0.929 121.327 120.400 -0.004 0.000 2.339 155 K HA 0.611 4.931 4.320 0.000 0.000 0.264 155 K C -1.999 174.595 176.600 -0.010 0.000 0.986 155 K CA -2.235 54.048 56.287 -0.006 0.000 0.866 155 K CB 1.237 33.733 32.500 -0.005 0.000 1.103 155 K HN 0.002 nan 8.250 nan 0.000 0.441 156 P HA -0.141 nan 4.420 nan 0.000 0.268 156 P C -0.875 176.412 177.300 -0.023 0.000 1.189 156 P CA -0.288 62.802 63.100 -0.017 0.000 0.771 156 P CB 0.228 31.918 31.700 -0.018 0.000 0.822 157 V N 0.083 119.981 119.914 -0.027 0.000 2.555 157 V HA 0.249 4.369 4.120 0.000 0.000 0.286 157 V C 0.396 176.456 176.094 -0.056 0.000 1.044 157 V CA -0.167 62.111 62.300 -0.037 0.000 1.026 157 V CB 0.201 32.003 31.823 -0.034 0.000 0.981 157 V HN 0.312 nan 8.190 nan 0.000 0.480 158 K N 3.491 123.851 120.400 -0.066 0.000 2.265 158 K HA 0.567 4.887 4.320 0.000 0.000 0.267 158 K C -0.864 175.650 176.600 -0.143 0.000 0.994 158 K CA -0.627 55.606 56.287 -0.090 0.000 0.860 158 K CB 2.009 34.469 32.500 -0.067 0.000 1.099 158 K HN 0.735 nan 8.250 nan 0.000 0.448 159 V N 1.056 120.836 119.914 -0.222 0.000 2.583 159 V HA 0.223 4.343 4.120 0.000 0.000 0.287 159 V C 1.196 177.054 176.094 -0.395 0.000 1.051 159 V CA -0.778 61.278 62.300 -0.406 0.000 1.010 159 V CB 1.213 32.610 31.823 -0.710 0.000 0.988 159 V HN 0.923 nan 8.190 nan 0.000 0.478 160 G N 4.027 112.637 108.800 -0.317 0.000 3.574 160 G HA2 0.438 4.398 3.960 0.000 0.000 0.262 160 G HA3 0.438 4.398 3.960 0.000 0.000 0.262 160 G C -0.206 174.773 174.900 0.131 0.000 1.231 160 G CA 0.088 45.141 45.100 -0.078 0.000 1.608 160 G HN 0.937 nan 8.290 nan 0.000 0.628 161 Y N -2.337 118.033 120.300 0.116 0.000 2.788 161 Y HA 0.737 5.288 4.550 0.001 0.000 0.335 161 Y C -0.992 174.910 175.900 0.004 0.000 1.287 161 Y CA -2.339 55.810 58.100 0.082 0.000 1.068 161 Y CB 0.960 39.516 38.460 0.160 0.000 1.340 161 Y HN 0.503 nan 8.280 nan 0.000 0.449 162 V N -0.712 119.389 119.914 0.312 0.000 3.204 162 V HA 0.938 5.058 4.120 0.000 0.000 0.298 162 V C -1.074 174.988 176.094 -0.054 0.000 1.328 162 V CA -0.482 61.902 62.300 0.141 0.000 1.035 162 V CB 0.809 32.650 31.823 0.030 0.000 1.095 162 V HN 1.843 nan 8.190 nan 0.000 0.442 163 V N -0.808 119.039 119.914 -0.112 0.000 3.114 163 V HA 0.764 4.884 4.120 0.000 0.000 0.308 163 V C -2.312 173.674 176.094 -0.179 0.000 1.168 163 V CA -1.307 60.839 62.300 -0.256 0.000 1.015 163 V CB 2.236 33.760 31.823 -0.498 0.000 1.050 163 V HN 0.685 nan 8.190 nan 0.000 0.433 164 P HA 0.042 nan 4.420 nan 0.000 0.216 164 P C -0.382 176.857 177.300 -0.103 0.000 1.153 164 P CA 1.722 64.681 63.100 -0.235 0.000 0.844 164 P CB -0.147 31.288 31.700 -0.442 0.000 0.787 165 Y N -2.773 117.526 120.300 -0.001 0.000 2.641 165 Y HA 0.496 5.046 4.550 0.000 0.000 0.333 165 Y C -1.016 174.943 175.900 0.097 0.000 1.174 165 Y CA -2.774 55.353 58.100 0.046 0.000 1.057 165 Y CB 0.321 38.808 38.460 0.046 0.000 1.322 165 Y HN -0.225 nan 8.280 nan 0.000 0.457 166 V N 0.561 120.731 119.914 0.426 0.000 2.432 166 V HA 0.570 4.690 4.120 0.000 0.000 0.275 166 V C 0.526 176.837 176.094 0.361 0.000 1.043 166 V CA -1.149 61.422 62.300 0.452 0.000 0.925 166 V CB 0.623 32.702 31.823 0.427 0.000 0.985 166 V HN 0.863 nan 8.190 nan 0.000 0.466 167 R N 4.042 124.749 120.500 0.344 0.000 2.705 167 R HA 0.001 4.342 4.340 0.000 0.000 0.264 167 R C -1.392 174.958 176.300 0.083 0.000 0.988 167 R CA -0.263 55.954 56.100 0.196 0.000 1.103 167 R CB -0.049 30.318 30.300 0.112 0.000 0.950 167 R HN 0.554 nan 8.270 nan 0.000 0.427 168 P HA -0.190 nan 4.420 nan 0.000 0.216 168 P C 0.457 177.757 177.300 0.000 0.000 1.153 168 P CA 1.408 64.506 63.100 -0.003 0.000 0.858 168 P CB 0.214 31.900 31.700 -0.023 0.000 0.789 169 E N -0.700 119.493 120.200 -0.011 0.000 2.153 169 E HA -0.084 4.266 4.350 0.000 0.000 0.194 169 E C 1.225 177.796 176.600 -0.049 0.000 0.988 169 E CA 0.691 57.068 56.400 -0.038 0.000 0.811 169 E CB -0.706 28.958 29.700 -0.060 0.000 0.746 169 E HN 0.238 nan 8.360 nan 0.000 0.466 170 L N 1.747 122.946 121.223 -0.040 0.000 2.862 170 L HA 0.107 4.447 4.340 0.000 0.000 0.240 170 L C 0.271 177.178 176.870 0.062 0.000 1.283 170 L CA -0.455 54.360 54.840 -0.041 0.000 1.117 170 L CB -0.325 41.656 42.059 -0.130 0.000 1.444 170 L HN 0.059 nan 8.230 nan 0.000 0.456 171 E N 0.743 120.966 120.200 0.038 0.000 2.608 171 E HA 0.106 4.456 4.350 0.000 0.000 0.259 171 E C 1.189 177.839 176.600 0.084 0.000 0.951 171 E CA 1.306 57.740 56.400 0.057 0.000 0.945 171 E CB 0.401 30.118 29.700 0.027 0.000 0.916 171 E HN 0.456 nan 8.360 nan 0.000 0.477 172 G N 4.225 113.087 108.800 0.104 0.000 2.345 172 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 172 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 172 G C 0.274 175.255 174.900 0.136 0.000 1.058 172 G CA -0.147 45.011 45.100 0.098 0.000 0.632 172 G HN 0.599 nan 8.290 nan 0.000 0.508 173 F N 4.578 124.552 119.950 0.040 0.000 2.506 173 F HA 0.362 4.890 4.527 0.001 0.000 0.387 173 F C 1.015 176.878 175.800 0.104 0.000 1.053 173 F CA 0.401 58.441 58.000 0.065 0.000 1.083 173 F CB 0.266 39.297 39.000 0.052 0.000 1.010 173 F HN 0.055 nan 8.300 nan 0.000 0.551 174 K N 6.587 126.813 120.400 -0.291 0.000 2.273 174 K HA 0.575 4.895 4.320 0.000 0.000 0.287 174 K C -0.341 176.111 176.600 -0.247 0.000 1.089 174 K CA -0.293 55.893 56.287 -0.167 0.000 0.909 174 K CB 0.670 33.099 32.500 -0.119 0.000 1.123 174 K HN 0.614 nan 8.250 nan 0.000 0.473 175 A N 4.209 127.042 122.820 0.023 0.000 2.454 175 A HA 0.537 4.857 4.320 0.000 0.000 0.302 175 A C -2.541 175.152 177.584 0.181 0.000 1.079 175 A CA -1.633 50.514 52.037 0.183 0.000 0.731 175 A CB 0.953 20.307 19.000 0.590 0.000 1.299 175 A HN 0.442 nan 8.150 nan 0.000 0.413 176 P HA 0.125 nan 4.420 nan 0.000 0.267 176 P C 0.049 177.424 177.300 0.126 0.000 1.328 176 P CA 0.467 63.630 63.100 0.104 0.000 0.990 176 P CB -0.102 31.622 31.700 0.040 0.000 1.168 177 T N -1.440 113.169 114.554 0.091 0.000 3.533 177 T HA 0.137 4.487 4.350 0.000 0.000 0.275 177 T C 0.922 175.647 174.700 0.040 0.000 1.000 177 T CA -0.431 61.708 62.100 0.065 0.000 1.015 177 T CB -0.109 68.812 68.868 0.090 0.000 1.153 177 T HN -0.012 nan 8.240 nan 0.000 0.504 178 E N 1.728 121.945 120.200 0.028 0.000 2.333 178 E HA 0.073 4.423 4.350 0.000 0.000 0.200 178 E C 1.470 178.074 176.600 0.007 0.000 1.010 178 E CA 1.485 57.896 56.400 0.018 0.000 0.841 178 E CB -0.667 29.038 29.700 0.009 0.000 0.757 178 E HN 1.039 nan 8.360 nan 0.000 0.508 179 G N 0.000 108.794 108.800 -0.009 0.000 5.446 179 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 179 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925