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 2psw_1_C DATA FIRST_RESID 4 DATA SEQUENCE SRIELGDVTP HNIKQLKRLN QVIFPVSYND KFYKDVLEVG ELAKLAYFND DATA SEQUENCE IAVGAVCCRV DHSQNQKRLY IXTLGCLAPY RRLGIGTKXL NHVLNICEKD DATA SEQUENCE GTFDNIYLHV QISNESAIDF YRKFGFEIIE TKKNYYKRIE PADAHVLQKN DATA SEQUENCE LK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.489 174.600 -0.186 0.000 1.055 4 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 4 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 5 R N 0.953 121.232 120.500 -0.368 0.000 2.797 5 R HA 0.574 4.914 4.340 -0.000 0.000 0.274 5 R C -1.982 174.203 176.300 -0.193 0.000 1.652 5 R CA -0.294 55.669 56.100 -0.229 0.000 1.175 5 R CB 0.593 30.773 30.300 -0.199 0.000 1.283 5 R HN 0.343 nan 8.270 nan 0.000 0.513 6 I N 2.871 123.409 120.570 -0.053 0.000 2.315 6 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 6 I C -0.112 176.036 176.117 0.052 0.000 1.006 6 I CA -0.218 61.111 61.300 0.048 0.000 1.265 6 I CB 1.627 39.699 38.000 0.120 0.000 1.387 6 I HN 0.418 nan 8.210 nan 0.000 0.475 7 E N 6.184 126.439 120.200 0.091 0.000 2.317 7 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 7 E C -1.263 175.438 176.600 0.168 0.000 0.885 7 E CA -0.824 55.632 56.400 0.094 0.000 0.760 7 E CB 2.850 32.574 29.700 0.040 0.000 1.227 7 E HN 0.415 nan 8.360 nan 0.000 0.434 8 L N 1.116 122.396 121.223 0.095 0.000 2.334 8 L HA 0.810 5.150 4.340 -0.000 0.000 0.275 8 L C 0.443 177.379 176.870 0.110 0.000 1.036 8 L CA -0.701 54.186 54.840 0.078 0.000 0.807 8 L CB 1.543 43.539 42.059 -0.104 0.000 1.231 8 L HN 0.639 nan 8.230 nan 0.000 0.438 9 G N 0.049 108.963 108.800 0.190 0.000 2.725 9 G HA2 0.428 4.388 3.960 -0.000 0.000 0.288 9 G HA3 0.428 4.388 3.960 -0.000 0.000 0.288 9 G C -1.644 173.316 174.900 0.100 0.000 1.399 9 G CA -0.527 44.649 45.100 0.126 0.000 0.859 9 G HN 0.419 nan 8.290 nan 0.000 0.479 10 D N -0.427 120.011 120.400 0.063 0.000 2.362 10 D HA 0.342 4.982 4.640 -0.000 0.000 0.242 10 D C 0.272 176.614 176.300 0.070 0.000 1.132 10 D CA 0.075 54.105 54.000 0.051 0.000 0.907 10 D CB 1.886 42.708 40.800 0.036 0.000 1.195 10 D HN 0.076 nan 8.370 nan 0.000 0.429 11 V N 1.764 121.711 119.914 0.055 0.000 2.406 11 V HA 0.371 4.491 4.120 -0.000 0.000 0.272 11 V C 0.699 176.831 176.094 0.063 0.000 1.043 11 V CA -0.295 62.044 62.300 0.064 0.000 0.915 11 V CB 0.919 32.774 31.823 0.053 0.000 0.988 11 V HN 0.720 nan 8.190 nan 0.000 0.466 12 T N 2.644 117.246 114.554 0.080 0.000 2.916 12 T HA 0.510 4.860 4.350 -0.000 0.000 0.292 12 T C -2.225 172.533 174.700 0.096 0.000 1.064 12 T CA -2.224 59.925 62.100 0.081 0.000 1.011 12 T CB 2.263 71.183 68.868 0.086 0.000 1.152 12 T HN 0.297 nan 8.240 nan 0.000 0.510 13 P HA -0.099 nan 4.420 nan 0.000 0.220 13 P C 1.146 178.497 177.300 0.086 0.000 1.144 13 P CA 1.215 64.359 63.100 0.074 0.000 0.800 13 P CB -0.159 31.577 31.700 0.059 0.000 0.772 14 H N 0.764 119.847 119.070 0.022 0.000 2.321 14 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 14 H C 1.348 176.689 175.328 0.022 0.000 1.087 14 H CA 2.140 58.200 56.048 0.020 0.000 1.319 14 H CB -0.056 29.718 29.762 0.020 0.000 1.379 14 H HN 0.119 nan 8.280 nan 0.000 0.501 15 N N -0.425 118.399 118.700 0.206 0.000 2.205 15 N HA -0.024 4.716 4.740 -0.000 0.000 0.201 15 N C 1.420 176.973 175.510 0.073 0.000 1.128 15 N CA 0.308 53.447 53.050 0.148 0.000 0.867 15 N CB -0.427 38.174 38.487 0.190 0.000 0.996 15 N HN 0.338 nan 8.380 nan 0.000 0.503 16 I N 1.189 121.793 120.570 0.058 0.000 2.185 16 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 16 I C 1.777 177.865 176.117 -0.047 0.000 1.088 16 I CA 1.677 62.997 61.300 0.033 0.000 1.347 16 I CB -0.076 37.951 38.000 0.045 0.000 1.041 16 I HN 0.103 nan 8.210 nan 0.000 0.415 17 K N -0.439 119.928 120.400 -0.056 0.000 2.097 17 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 17 K C 2.191 178.749 176.600 -0.070 0.000 1.049 17 K CA 1.746 57.980 56.287 -0.089 0.000 0.933 17 K CB -0.293 32.165 32.500 -0.071 0.000 0.717 17 K HN 0.528 nan 8.250 nan 0.000 0.442 18 Q N 0.934 120.718 119.800 -0.026 0.000 2.079 18 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 18 Q C 2.215 178.212 176.000 -0.005 0.000 0.974 18 Q CA 1.053 56.851 55.803 -0.008 0.000 0.840 18 Q CB -0.016 28.735 28.738 0.022 0.000 0.898 18 Q HN 0.232 nan 8.270 nan 0.000 0.430 19 L N 1.354 122.586 121.223 0.015 0.000 1.970 19 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 19 L C 2.439 179.356 176.870 0.077 0.000 1.071 19 L CA 2.283 57.163 54.840 0.068 0.000 0.751 19 L CB -0.508 41.630 42.059 0.132 0.000 0.889 19 L HN 0.119 nan 8.230 nan 0.000 0.432 20 K N -0.643 119.700 120.400 -0.095 0.000 2.059 20 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 20 K C 2.283 178.861 176.600 -0.036 0.000 1.050 20 K CA 2.012 58.147 56.287 -0.253 0.000 0.927 20 K CB -0.202 31.902 32.500 -0.660 0.000 0.714 20 K HN 0.314 nan 8.250 nan 0.000 0.447 21 R N 0.253 120.728 120.500 -0.041 0.000 2.083 21 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 21 R C 2.479 178.795 176.300 0.026 0.000 1.137 21 R CA 1.842 57.937 56.100 -0.009 0.000 0.951 21 R CB -0.501 29.787 30.300 -0.020 0.000 0.851 21 R HN 0.252 nan 8.270 nan 0.000 0.434 22 L N 0.541 121.787 121.223 0.038 0.000 2.046 22 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 22 L C 1.984 178.922 176.870 0.114 0.000 1.077 22 L CA 1.542 56.408 54.840 0.043 0.000 0.747 22 L CB -0.505 41.572 42.059 0.030 0.000 0.896 22 L HN 0.315 nan 8.230 nan 0.000 0.432 23 N N -1.033 117.806 118.700 0.233 0.000 2.223 23 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 23 N C 1.807 177.519 175.510 0.337 0.000 1.016 23 N CA 0.749 54.061 53.050 0.438 0.000 0.863 23 N CB 0.065 38.829 38.487 0.461 0.000 0.983 23 N HN 0.406 nan 8.380 nan 0.000 0.429 24 Q N 0.398 120.309 119.800 0.186 0.000 2.123 24 Q HA -0.042 4.298 4.340 -0.000 0.000 0.199 24 Q C 2.281 178.310 176.000 0.050 0.000 0.966 24 Q CA 0.879 56.748 55.803 0.111 0.000 0.845 24 Q CB -0.184 28.592 28.738 0.062 0.000 0.907 24 Q HN 0.297 nan 8.270 nan 0.000 0.439 25 V N 0.934 120.860 119.914 0.020 0.000 2.453 25 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 25 V C 2.198 178.235 176.094 -0.096 0.000 1.048 25 V CA 1.279 63.560 62.300 -0.032 0.000 1.049 25 V CB -0.329 31.472 31.823 -0.037 0.000 0.672 25 V HN 0.223 nan 8.190 nan 0.000 0.457 26 I N -1.861 118.614 120.570 -0.158 0.000 2.400 26 I HA 0.022 4.192 4.170 -0.000 0.000 0.248 26 I C 0.462 176.243 176.117 -0.561 0.000 1.109 26 I CA 0.828 61.854 61.300 -0.457 0.000 1.425 26 I CB 0.043 37.597 38.000 -0.743 0.000 1.094 26 I HN 0.140 nan 8.210 nan 0.000 0.425 27 F N 1.539 121.503 119.950 0.023 0.000 2.443 27 F HA 0.322 4.849 4.527 0.000 0.000 0.335 27 F C -1.334 174.448 175.800 -0.031 0.000 1.104 27 F CA -2.365 55.651 58.000 0.027 0.000 1.013 27 F CB 0.159 39.237 39.000 0.130 0.000 1.136 27 F HN -0.190 nan 8.300 nan 0.000 0.470 28 P HA -0.062 nan 4.420 nan 0.000 0.229 28 P C 0.155 177.399 177.300 -0.093 0.000 1.160 28 P CA 0.865 63.934 63.100 -0.051 0.000 0.777 28 P CB 0.279 31.896 31.700 -0.137 0.000 0.814 29 V N -1.432 118.412 119.914 -0.116 0.000 2.472 29 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 29 V C -0.288 175.538 176.094 -0.448 0.000 1.037 29 V CA -0.679 61.447 62.300 -0.291 0.000 0.908 29 V CB 1.544 33.156 31.823 -0.352 0.000 0.985 29 V HN -0.120 nan 8.190 nan 0.000 0.454 30 S N 5.599 121.087 115.700 -0.354 0.000 2.489 30 S HA 0.590 5.060 4.470 -0.000 0.000 0.277 30 S C -0.758 173.576 174.600 -0.443 0.000 1.230 30 S CA -0.145 57.898 58.200 -0.261 0.000 1.053 30 S CB 0.396 63.539 63.200 -0.094 0.000 0.955 30 S HN 0.728 nan 8.310 nan 0.000 0.488 31 Y N 2.404 122.619 120.300 -0.141 0.000 2.335 31 Y HA 0.311 4.861 4.550 -0.000 0.000 0.323 31 Y C 1.017 176.902 175.900 -0.026 0.000 1.224 31 Y CA -1.028 56.903 58.100 -0.281 0.000 1.241 31 Y CB 0.738 38.587 38.460 -1.018 0.000 1.235 31 Y HN 0.644 nan 8.280 nan 0.000 0.492 32 N N 0.138 118.926 118.700 0.146 0.000 2.381 32 N HA 0.016 4.756 4.740 -0.000 0.000 0.254 32 N C 0.014 175.693 175.510 0.283 0.000 1.264 32 N CA -0.333 52.823 53.050 0.178 0.000 0.942 32 N CB 0.450 39.009 38.487 0.120 0.000 1.190 32 N HN 0.516 nan 8.380 nan 0.000 0.495 33 D N -0.453 120.096 120.400 0.248 0.000 2.221 33 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 33 D C 1.368 177.809 176.300 0.235 0.000 0.982 33 D CA 1.272 55.436 54.000 0.273 0.000 0.857 33 D CB -0.024 40.876 40.800 0.168 0.000 0.934 33 D HN 0.717 nan 8.370 nan 0.000 0.475 34 K N -0.317 120.189 120.400 0.176 0.000 2.057 34 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 34 K C 2.041 178.708 176.600 0.113 0.000 1.050 34 K CA 0.516 56.879 56.287 0.126 0.000 0.935 34 K CB -0.298 32.262 32.500 0.100 0.000 0.715 34 K HN 0.056 nan 8.250 nan 0.000 0.439 35 F N 0.753 120.674 119.950 -0.049 0.000 2.045 35 F HA -0.350 4.177 4.527 0.000 0.000 0.297 35 F C 1.677 177.322 175.800 -0.260 0.000 1.114 35 F CA 1.899 59.769 58.000 -0.216 0.000 1.207 35 F CB -0.420 38.359 39.000 -0.370 0.000 0.964 35 F HN 0.086 nan 8.300 nan 0.000 0.486 36 Y N 0.350 120.818 120.300 0.280 0.000 2.200 36 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 36 Y C 2.790 178.705 175.900 0.026 0.000 1.137 36 Y CA 1.631 59.818 58.100 0.146 0.000 1.163 36 Y CB -1.509 37.071 38.460 0.200 0.000 0.988 36 Y HN 0.016 nan 8.280 nan 0.000 0.518 37 K N 0.538 121.038 120.400 0.167 0.000 2.001 37 K HA -0.204 4.116 4.320 -0.000 0.000 0.214 37 K C 1.560 178.165 176.600 0.008 0.000 1.050 37 K CA 2.288 58.624 56.287 0.081 0.000 0.934 37 K CB -0.938 31.607 32.500 0.075 0.000 0.718 37 K HN 0.420 nan 8.250 nan 0.000 0.443 38 D N 0.130 120.498 120.400 -0.053 0.000 2.224 38 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 38 D C 1.898 178.106 176.300 -0.153 0.000 0.965 38 D CA 1.525 55.469 54.000 -0.094 0.000 0.852 38 D CB -0.340 40.398 40.800 -0.102 0.000 0.947 38 D HN 0.438 nan 8.370 nan 0.000 0.494 39 V N -0.780 118.984 119.914 -0.250 0.000 2.594 39 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 39 V C 2.226 178.267 176.094 -0.088 0.000 1.069 39 V CA 1.110 63.268 62.300 -0.238 0.000 1.082 39 V CB -0.992 30.644 31.823 -0.312 0.000 0.680 39 V HN 0.100 nan 8.190 nan 0.000 0.469 40 L N -0.196 121.006 121.223 -0.034 0.000 2.395 40 L HA 0.097 4.437 4.340 -0.000 0.000 0.218 40 L C 2.372 179.243 176.870 0.001 0.000 1.130 40 L CA 0.838 55.681 54.840 0.005 0.000 0.826 40 L CB -0.301 41.777 42.059 0.031 0.000 0.941 40 L HN 0.324 nan 8.230 nan 0.000 0.451 41 E N -1.148 119.043 120.200 -0.015 0.000 2.498 41 E HA 0.055 4.405 4.350 -0.000 0.000 0.203 41 E C 1.665 178.261 176.600 -0.007 0.000 1.013 41 E CA 0.282 56.679 56.400 -0.005 0.000 0.927 41 E CB 0.689 30.388 29.700 -0.002 0.000 1.012 41 E HN 0.121 nan 8.360 nan 0.000 0.482 42 V N 0.140 120.040 119.914 -0.024 0.000 3.649 42 V HA 0.166 4.286 4.120 -0.000 0.000 0.275 42 V C 1.060 177.157 176.094 0.005 0.000 1.281 42 V CA 1.045 63.334 62.300 -0.018 0.000 1.143 42 V CB -0.494 31.294 31.823 -0.058 0.000 0.892 42 V HN 0.402 nan 8.190 nan 0.000 0.441 43 G N 0.711 109.518 108.800 0.012 0.000 2.550 43 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.277 43 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.277 43 G C 0.589 175.519 174.900 0.050 0.000 1.190 43 G CA 0.326 45.445 45.100 0.031 0.000 0.971 43 G HN 0.315 nan 8.290 nan 0.000 0.559 44 E N 0.587 120.833 120.200 0.075 0.000 2.455 44 E HA -0.017 4.333 4.350 -0.000 0.000 0.202 44 E C 2.556 179.272 176.600 0.193 0.000 1.045 44 E CA 0.719 57.211 56.400 0.154 0.000 0.872 44 E CB -0.121 29.654 29.700 0.126 0.000 0.792 44 E HN 0.517 nan 8.360 nan 0.000 0.542 45 L N 0.010 121.280 121.223 0.078 0.000 2.552 45 L HA 0.040 4.380 4.340 -0.000 0.000 0.227 45 L C 0.899 177.774 176.870 0.009 0.000 1.146 45 L CA 0.045 54.908 54.840 0.038 0.000 0.858 45 L CB -0.057 41.999 42.059 -0.006 0.000 0.969 45 L HN -0.096 nan 8.230 nan 0.000 0.451 46 A N 0.244 123.071 122.820 0.011 0.000 2.371 46 A HA 0.747 5.067 4.320 -0.000 0.000 0.311 46 A C -0.689 176.891 177.584 -0.006 0.000 1.068 46 A CA -0.592 51.432 52.037 -0.022 0.000 0.744 46 A CB 1.450 20.412 19.000 -0.062 0.000 1.239 46 A HN -0.084 nan 8.150 nan 0.000 0.435 47 K N 1.816 122.196 120.400 -0.034 0.000 2.527 47 K HA 0.504 4.824 4.320 -0.000 0.000 0.260 47 K C -1.442 175.128 176.600 -0.050 0.000 0.937 47 K CA -0.470 55.781 56.287 -0.061 0.000 0.826 47 K CB 2.045 34.425 32.500 -0.201 0.000 1.359 47 K HN 0.626 nan 8.250 nan 0.000 0.434 48 L N 1.372 122.576 121.223 -0.032 0.000 2.357 48 L HA 0.548 4.888 4.340 -0.000 0.000 0.273 48 L C 0.199 176.947 176.870 -0.204 0.000 1.080 48 L CA -0.653 54.104 54.840 -0.139 0.000 0.803 48 L CB 1.446 43.403 42.059 -0.169 0.000 1.174 48 L HN 0.718 nan 8.230 nan 0.000 0.443 49 A N 2.878 125.500 122.820 -0.330 0.000 2.317 49 A HA 0.714 5.034 4.320 -0.000 0.000 0.327 49 A C -1.476 175.830 177.584 -0.463 0.000 1.178 49 A CA -0.328 51.569 52.037 -0.234 0.000 0.817 49 A CB 0.524 19.449 19.000 -0.125 0.000 1.189 49 A HN 0.555 nan 8.150 nan 0.000 0.489 50 Y N 0.275 120.557 120.300 -0.029 0.000 2.429 50 Y HA 0.556 5.106 4.550 -0.000 0.000 0.342 50 Y C -0.624 175.290 175.900 0.022 0.000 1.004 50 Y CA -0.557 57.527 58.100 -0.026 0.000 1.075 50 Y CB 2.046 40.481 38.460 -0.040 0.000 1.214 50 Y HN 0.645 nan 8.280 nan 0.000 0.455 51 F N 4.417 124.365 119.950 -0.003 0.000 2.427 51 F HA 0.407 4.934 4.527 -0.000 0.000 0.348 51 F C -0.180 175.647 175.800 0.044 0.000 1.125 51 F CA -1.159 56.844 58.000 0.006 0.000 0.989 51 F CB 0.629 39.596 39.000 -0.055 0.000 1.165 51 F HN 0.593 nan 8.300 nan 0.000 0.442 52 N N 5.700 124.135 118.700 -0.441 0.000 2.678 52 N HA -0.270 4.470 4.740 -0.000 0.000 0.268 52 N C -0.188 175.302 175.510 -0.032 0.000 1.010 52 N CA 1.592 54.497 53.050 -0.242 0.000 0.784 52 N CB -0.941 37.381 38.487 -0.275 0.000 0.905 52 N HN 0.809 nan 8.380 nan 0.000 0.552 53 D N -2.974 117.434 120.400 0.013 0.000 2.978 53 D HA -0.237 4.403 4.640 -0.000 0.000 0.205 53 D C 0.130 176.558 176.300 0.212 0.000 1.093 53 D CA 1.110 55.141 54.000 0.051 0.000 1.006 53 D CB -1.338 39.445 40.800 -0.029 0.000 1.116 53 D HN 0.630 nan 8.370 nan 0.000 0.419 54 I N 0.933 121.622 120.570 0.198 0.000 2.342 54 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 54 I C 0.979 177.124 176.117 0.046 0.000 1.010 54 I CA -0.573 60.803 61.300 0.127 0.000 1.308 54 I CB 1.403 39.435 38.000 0.053 0.000 1.400 54 I HN -0.004 nan 8.210 nan 0.000 0.488 55 A N 6.229 129.025 122.820 -0.040 0.000 2.444 55 A HA 0.401 4.721 4.320 -0.000 0.000 0.273 55 A C 0.765 178.155 177.584 -0.322 0.000 1.136 55 A CA -0.216 51.576 52.037 -0.409 0.000 0.799 55 A CB 0.107 18.915 19.000 -0.319 0.000 1.081 55 A HN 0.818 nan 8.150 nan 0.000 0.509 56 V N 0.469 120.151 119.914 -0.387 0.000 3.398 56 V HA 0.669 4.789 4.120 -0.000 0.000 0.298 56 V C 0.459 176.404 176.094 -0.248 0.000 1.496 56 V CA 0.512 62.585 62.300 -0.378 0.000 1.044 56 V CB -0.298 31.098 31.823 -0.711 0.000 0.880 56 V HN 1.459 nan 8.190 nan 0.000 0.443 57 G N -0.797 107.869 108.800 -0.223 0.000 2.506 57 G HA2 0.866 4.826 3.960 -0.000 0.000 0.292 57 G HA3 0.866 4.826 3.960 -0.000 0.000 0.292 57 G C -1.424 173.416 174.900 -0.100 0.000 1.425 57 G CA -0.021 45.001 45.100 -0.130 0.000 0.788 57 G HN 1.326 nan 8.290 nan 0.000 0.490 58 A N -1.281 121.538 122.820 -0.002 0.000 2.605 58 A HA 0.848 5.168 4.320 -0.000 0.000 0.294 58 A C -1.639 175.977 177.584 0.054 0.000 1.062 58 A CA -0.145 51.900 52.037 0.012 0.000 0.682 58 A CB 1.694 20.724 19.000 0.050 0.000 1.278 58 A HN 2.159 nan 8.150 nan 0.000 0.410 59 V N 0.810 120.728 119.914 0.006 0.000 2.540 59 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 59 V C -0.972 175.099 176.094 -0.039 0.000 1.035 59 V CA -0.422 61.874 62.300 -0.005 0.000 0.873 59 V CB 0.978 32.799 31.823 -0.002 0.000 0.992 59 V HN 1.222 nan 8.190 nan 0.000 0.428 60 C N 6.206 125.453 119.300 -0.088 0.000 2.396 60 C HA 0.784 5.244 4.460 -0.000 0.000 0.321 60 C C 0.103 174.975 174.990 -0.197 0.000 1.233 60 C CA -0.881 58.044 59.018 -0.156 0.000 1.440 60 C CB 0.061 27.664 27.740 -0.229 0.000 2.110 60 C HN 1.003 nan 8.230 nan 0.000 0.473 61 C N 2.245 121.443 119.300 -0.171 0.000 2.771 61 C HA 0.991 5.451 4.460 -0.000 0.000 0.333 61 C C -0.100 174.818 174.990 -0.120 0.000 1.267 61 C CA -0.777 58.145 59.018 -0.160 0.000 1.721 61 C CB 1.810 29.477 27.740 -0.121 0.000 2.222 61 C HN 1.070 nan 8.230 nan 0.000 0.485 62 R N -0.407 120.066 120.500 -0.046 0.000 2.739 62 R HA 0.801 5.141 4.340 -0.000 0.000 0.271 62 R C -2.113 174.244 176.300 0.094 0.000 1.010 62 R CA -0.610 55.504 56.100 0.022 0.000 0.897 62 R CB 0.747 31.068 30.300 0.036 0.000 1.236 62 R HN 0.354 nan 8.270 nan 0.000 0.466 63 V N 1.578 121.566 119.914 0.124 0.000 2.461 63 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 63 V C -0.560 175.607 176.094 0.121 0.000 1.047 63 V CA -0.127 62.273 62.300 0.167 0.000 0.955 63 V CB 1.056 32.988 31.823 0.182 0.000 0.988 63 V HN 0.803 nan 8.190 nan 0.000 0.471 64 D N 2.489 122.947 120.400 0.098 0.000 2.408 64 D HA 0.351 4.991 4.640 -0.000 0.000 0.243 64 D C -0.602 175.669 176.300 -0.047 0.000 1.075 64 D CA -0.530 53.529 54.000 0.099 0.000 0.832 64 D CB 0.869 41.779 40.800 0.184 0.000 1.162 64 D HN 0.640 nan 8.370 nan 0.000 0.515 65 H N 1.740 120.861 119.070 0.085 0.000 2.787 65 H HA 0.498 5.054 4.556 -0.000 0.000 0.275 65 H C -0.179 175.170 175.328 0.034 0.000 1.183 65 H CA -0.285 55.792 56.048 0.048 0.000 1.290 65 H CB 0.528 30.303 29.762 0.021 0.000 1.438 65 H HN 0.314 nan 8.280 nan 0.000 0.487 66 S N 1.775 117.528 115.700 0.089 0.000 2.651 66 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 66 S C -0.143 174.460 174.600 0.005 0.000 1.148 66 S CA -1.003 57.223 58.200 0.044 0.000 0.837 66 S CB 1.720 64.932 63.200 0.021 0.000 1.138 66 S HN 0.841 nan 8.310 nan 0.000 0.478 67 Q N 0.981 120.775 119.800 -0.011 0.000 2.378 67 Q HA -0.324 4.016 4.340 -0.000 0.000 0.296 67 Q C 0.150 176.142 176.000 -0.013 0.000 1.209 67 Q CA 1.340 57.129 55.803 -0.023 0.000 0.910 67 Q CB -2.528 26.177 28.738 -0.055 0.000 1.240 67 Q HN 1.278 nan 8.270 nan 0.000 0.499 68 N N -0.610 118.095 118.700 0.008 0.000 2.776 68 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 68 N C -1.213 174.304 175.510 0.013 0.000 1.111 68 N CA 1.859 54.917 53.050 0.013 0.000 0.711 68 N CB -0.655 37.832 38.487 0.001 0.000 1.065 68 N HN 0.827 nan 8.380 nan 0.000 0.556 69 Q N -0.304 119.506 119.800 0.017 0.000 2.495 69 Q HA 0.393 4.733 4.340 -0.000 0.000 0.287 69 Q C -0.848 175.147 176.000 -0.009 0.000 1.078 69 Q CA -0.884 54.921 55.803 0.003 0.000 0.793 69 Q CB 1.971 30.702 28.738 -0.013 0.000 1.459 69 Q HN 0.167 nan 8.270 nan 0.000 0.422 70 K N 1.778 122.147 120.400 -0.052 0.000 2.293 70 K HA 0.426 4.746 4.320 -0.000 0.000 0.267 70 K C -1.029 175.594 176.600 0.038 0.000 1.010 70 K CA -0.193 55.988 56.287 -0.177 0.000 0.875 70 K CB 0.707 33.020 32.500 -0.313 0.000 1.106 70 K HN 0.447 nan 8.250 nan 0.000 0.450 71 R N 2.990 123.570 120.500 0.134 0.000 2.750 71 R HA 0.410 4.750 4.340 -0.000 0.000 0.281 71 R C -1.058 175.477 176.300 0.393 0.000 0.972 71 R CA -1.082 55.211 56.100 0.322 0.000 0.912 71 R CB 1.492 31.978 30.300 0.309 0.000 1.187 71 R HN 0.318 nan 8.270 nan 0.000 0.464 72 L N 3.613 124.978 121.223 0.237 0.000 2.265 72 L HA 0.338 4.678 4.340 -0.000 0.000 0.289 72 L C -1.327 175.563 176.870 0.033 0.000 1.033 72 L CA -0.506 54.328 54.840 -0.010 0.000 0.814 72 L CB 0.765 42.561 42.059 -0.439 0.000 1.203 72 L HN 0.663 nan 8.230 nan 0.000 0.423 73 Y N 5.848 126.046 120.300 -0.170 0.000 2.341 73 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 73 Y C 0.123 175.850 175.900 -0.289 0.000 0.997 73 Y CA -0.586 57.246 58.100 -0.446 0.000 1.149 73 Y CB 0.790 38.997 38.460 -0.423 0.000 1.171 73 Y HN 0.523 nan 8.280 nan 0.000 0.494 77 L N 1.464 122.733 121.223 0.076 0.000 2.639 77 L HA 0.750 5.090 4.340 -0.000 0.000 0.264 77 L C -0.431 176.644 176.870 0.340 0.000 0.948 77 L CA 0.089 55.043 54.840 0.189 0.000 0.912 77 L CB 0.980 43.110 42.059 0.119 0.000 1.294 77 L HN 1.477 nan 8.230 nan 0.000 0.412 78 G N 2.518 111.479 108.800 0.268 0.000 2.451 78 G HA2 0.569 4.529 3.960 -0.000 0.000 0.292 78 G HA3 0.569 4.529 3.960 -0.000 0.000 0.292 78 G C -1.584 173.266 174.900 -0.085 0.000 1.427 78 G CA -0.067 45.033 45.100 0.001 0.000 0.792 78 G HN 0.982 nan 8.290 nan 0.000 0.498 79 C N -0.898 118.301 119.300 -0.168 0.000 3.171 79 C HA 0.843 5.303 4.460 -0.000 0.000 0.308 79 C C 0.235 175.147 174.990 -0.130 0.000 1.334 79 C CA -1.250 57.688 59.018 -0.133 0.000 1.473 79 C CB 0.408 28.089 27.740 -0.099 0.000 1.866 79 C HN 0.939 nan 8.230 nan 0.000 0.465 80 L N 2.330 123.512 121.223 -0.069 0.000 2.578 80 L HA 0.247 4.587 4.340 -0.000 0.000 0.279 80 L C 1.920 178.799 176.870 0.014 0.000 1.227 80 L CA 0.628 55.464 54.840 -0.006 0.000 0.900 80 L CB -0.022 42.095 42.059 0.098 0.000 1.144 80 L HN 1.054 nan 8.230 nan 0.000 0.496 81 A N 5.772 128.559 122.820 -0.056 0.000 1.929 81 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 81 A C -0.118 177.397 177.584 -0.116 0.000 1.211 81 A CA 2.060 54.046 52.037 -0.085 0.000 0.657 81 A CB -1.837 17.109 19.000 -0.090 0.000 0.827 81 A HN 0.805 nan 8.150 nan 0.000 0.462 82 P HA -0.097 nan 4.420 nan 0.000 0.226 82 P C 0.118 177.043 177.300 -0.626 0.000 1.146 82 P CA 1.064 63.932 63.100 -0.386 0.000 0.773 82 P CB -0.158 31.244 31.700 -0.497 0.000 0.772 83 Y N -1.945 118.227 120.300 -0.212 0.000 2.557 83 Y HA 0.271 4.821 4.550 0.000 0.000 0.247 83 Y C 1.281 177.059 175.900 -0.203 0.000 1.164 83 Y CA -0.486 57.447 58.100 -0.279 0.000 1.218 83 Y CB 0.211 38.504 38.460 -0.279 0.000 1.210 83 Y HN -0.233 nan 8.280 nan 0.000 0.529 84 R N 0.457 120.907 120.500 -0.083 0.000 2.577 84 R HA 0.272 4.612 4.340 -0.000 0.000 0.269 84 R C 0.360 176.615 176.300 -0.076 0.000 1.084 84 R CA -0.530 55.519 56.100 -0.086 0.000 1.163 84 R CB 0.409 30.644 30.300 -0.107 0.000 1.100 84 R HN 0.039 nan 8.270 nan 0.000 0.547 85 R N 0.625 121.091 120.500 -0.057 0.000 3.770 85 R HA -0.181 4.159 4.340 -0.000 0.000 0.305 85 R C -0.043 176.260 176.300 0.004 0.000 1.184 85 R CA 0.695 56.784 56.100 -0.019 0.000 0.823 85 R CB -2.220 28.064 30.300 -0.026 0.000 1.285 85 R HN 0.635 nan 8.270 nan 0.000 0.499 86 L N -1.349 119.885 121.223 0.019 0.000 2.906 86 L HA 0.259 4.599 4.340 -0.000 0.000 0.255 86 L C 1.331 178.265 176.870 0.106 0.000 1.166 86 L CA 0.572 55.452 54.840 0.067 0.000 0.977 86 L CB 0.667 42.773 42.059 0.078 0.000 1.313 86 L HN 0.463 nan 8.230 nan 0.000 0.549 87 G N 0.432 109.290 108.800 0.096 0.000 2.141 87 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 87 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 87 G C 0.738 175.709 174.900 0.119 0.000 0.982 87 G CA 0.390 45.569 45.100 0.130 0.000 0.662 87 G HN 0.313 nan 8.290 nan 0.000 0.527 88 I N 0.622 121.236 120.570 0.074 0.000 2.333 88 I HA 0.049 4.219 4.170 -0.000 0.000 0.246 88 I C 2.926 179.043 176.117 -0.001 0.000 1.106 88 I CA 1.440 62.768 61.300 0.046 0.000 1.411 88 I CB -0.511 37.507 38.000 0.031 0.000 1.082 88 I HN 0.234 nan 8.210 nan 0.000 0.420 89 G N 0.662 109.407 108.800 -0.092 0.000 2.418 89 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 89 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 89 G C 1.653 176.631 174.900 0.130 0.000 1.158 89 G CA 1.382 46.356 45.100 -0.210 0.000 0.771 89 G HN 0.267 nan 8.290 nan 0.000 0.545 90 T N 0.447 115.180 114.554 0.297 0.000 2.684 90 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 90 T C 1.536 176.354 174.700 0.196 0.000 1.036 90 T CA 1.340 63.658 62.100 0.365 0.000 1.148 90 T CB -0.086 69.047 68.868 0.441 0.000 0.863 90 T HN 0.409 nan 8.240 nan 0.000 0.436 94 N N 0.033 118.760 118.700 0.046 0.000 2.166 94 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 94 N C 1.604 177.178 175.510 0.106 0.000 1.019 94 N CA 1.828 54.943 53.050 0.107 0.000 0.856 94 N CB -0.384 38.195 38.487 0.154 0.000 0.993 94 N HN 0.685 nan 8.380 nan 0.000 0.426 95 H N 0.586 119.672 119.070 0.028 0.000 2.319 95 H HA -0.046 4.510 4.556 -0.000 0.000 0.297 95 H C 1.827 177.155 175.328 -0.001 0.000 1.097 95 H CA 1.877 57.937 56.048 0.018 0.000 1.285 95 H CB -0.087 29.686 29.762 0.019 0.000 1.368 95 H HN -0.058 nan 8.280 nan 0.000 0.495 96 V N 0.516 120.451 119.914 0.035 0.000 2.379 96 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 96 V C 2.662 178.694 176.094 -0.102 0.000 1.044 96 V CA 1.622 63.886 62.300 -0.062 0.000 1.036 96 V CB -0.513 31.310 31.823 -0.000 0.000 0.664 96 V HN 0.424 nan 8.190 nan 0.000 0.453 97 L N 0.368 121.569 121.223 -0.036 0.000 2.083 97 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 97 L C 2.415 179.261 176.870 -0.039 0.000 1.083 97 L CA 1.455 56.280 54.840 -0.025 0.000 0.752 97 L CB -0.808 41.277 42.059 0.043 0.000 0.899 97 L HN 0.397 nan 8.230 nan 0.000 0.433 98 N N 0.381 119.057 118.700 -0.041 0.000 2.223 98 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 98 N C 1.842 177.304 175.510 -0.080 0.000 1.016 98 N CA 1.228 54.251 53.050 -0.046 0.000 0.863 98 N CB -0.221 38.243 38.487 -0.038 0.000 0.983 98 N HN 0.340 nan 8.380 nan 0.000 0.429 99 I N 0.265 120.747 120.570 -0.147 0.000 2.163 99 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 99 I C 1.932 178.019 176.117 -0.049 0.000 1.081 99 I CA 0.776 61.999 61.300 -0.128 0.000 1.353 99 I CB -0.197 37.688 38.000 -0.193 0.000 1.054 99 I HN 0.128 nan 8.210 nan 0.000 0.407 100 C N 0.394 119.627 119.300 -0.111 0.000 2.413 100 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 100 C C 2.787 177.826 174.990 0.081 0.000 1.265 100 C CA 0.827 59.815 59.018 -0.050 0.000 1.752 100 C CB -1.047 26.550 27.740 -0.237 0.000 1.998 100 C HN 0.544 nan 8.230 nan 0.000 0.489 101 E N 1.341 121.556 120.200 0.025 0.000 2.072 101 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 101 E C 1.897 178.523 176.600 0.044 0.000 0.985 101 E CA 1.160 57.582 56.400 0.037 0.000 0.801 101 E CB -0.180 29.532 29.700 0.019 0.000 0.750 101 E HN 0.452 nan 8.360 nan 0.000 0.452 102 K N 1.193 121.613 120.400 0.033 0.000 2.148 102 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 102 K C 1.887 178.517 176.600 0.051 0.000 1.050 102 K CA 1.230 57.536 56.287 0.032 0.000 0.942 102 K CB -0.429 32.080 32.500 0.015 0.000 0.724 102 K HN 0.328 nan 8.250 nan 0.000 0.446 103 D N -0.270 120.184 120.400 0.089 0.000 2.106 103 D HA -0.117 4.523 4.640 -0.000 0.000 0.203 103 D C 1.148 177.500 176.300 0.086 0.000 0.977 103 D CA 1.873 55.940 54.000 0.112 0.000 0.844 103 D CB 0.191 41.131 40.800 0.234 0.000 1.002 103 D HN 0.287 nan 8.370 nan 0.000 0.461 104 G N -0.215 108.663 108.800 0.130 0.000 2.159 104 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 104 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 104 G C 0.926 175.852 174.900 0.043 0.000 0.977 104 G CA 1.326 46.476 45.100 0.083 0.000 0.652 104 G HN 0.613 nan 8.290 nan 0.000 0.531 105 T N -2.293 112.253 114.554 -0.013 0.000 3.085 105 T HA 0.603 4.953 4.350 -0.000 0.000 0.264 105 T C 0.541 175.085 174.700 -0.260 0.000 1.019 105 T CA -0.390 61.620 62.100 -0.151 0.000 0.910 105 T CB 0.040 68.767 68.868 -0.234 0.000 1.059 105 T HN 0.213 nan 8.240 nan 0.000 0.542 106 F N 2.149 122.091 119.950 -0.014 0.000 2.384 106 F HA 0.424 4.951 4.527 0.000 0.000 0.338 106 F C 1.279 177.067 175.800 -0.020 0.000 1.103 106 F CA -0.880 57.108 58.000 -0.020 0.000 1.157 106 F CB 1.026 40.017 39.000 -0.015 0.000 1.167 106 F HN -0.014 nan 8.300 nan 0.000 0.529 107 D N 0.725 121.219 120.400 0.158 0.000 2.216 107 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 107 D C -0.011 176.330 176.300 0.069 0.000 0.960 107 D CA 1.120 55.165 54.000 0.074 0.000 0.861 107 D CB 0.083 40.903 40.800 0.032 0.000 0.985 107 D HN 0.656 nan 8.370 nan 0.000 0.493 108 N N -0.801 117.964 118.700 0.107 0.000 3.227 108 N HA 0.310 5.050 4.740 -0.000 0.000 0.241 108 N C -1.652 173.914 175.510 0.093 0.000 1.480 108 N CA -0.793 52.285 53.050 0.047 0.000 0.886 108 N CB 1.752 40.242 38.487 0.005 0.000 1.406 108 N HN -0.059 nan 8.380 nan 0.000 0.514 109 I N 0.173 120.767 120.570 0.040 0.000 2.582 109 I HA 0.719 4.889 4.170 -0.000 0.000 0.292 109 I C -1.670 174.622 176.117 0.292 0.000 1.066 109 I CA -0.750 60.617 61.300 0.113 0.000 1.053 109 I CB 1.285 39.293 38.000 0.012 0.000 1.241 109 I HN 0.794 nan 8.210 nan 0.000 0.421 110 Y N 6.475 126.862 120.300 0.144 0.000 2.689 110 Y HA 0.831 5.381 4.550 -0.000 0.000 0.333 110 Y C -1.758 174.164 175.900 0.037 0.000 1.190 110 Y CA -1.054 57.131 58.100 0.142 0.000 1.063 110 Y CB 1.239 39.732 38.460 0.056 0.000 1.294 110 Y HN 0.674 nan 8.280 nan 0.000 0.466 111 L N -1.262 119.867 121.223 -0.157 0.000 2.933 111 L HA 0.666 5.006 4.340 -0.000 0.000 0.271 111 L C -1.909 174.795 176.870 -0.276 0.000 1.071 111 L CA -1.131 53.491 54.840 -0.363 0.000 0.938 111 L CB 2.333 44.099 42.059 -0.488 0.000 1.534 111 L HN 0.794 nan 8.230 nan 0.000 0.396 112 H N 0.229 119.288 119.070 -0.017 0.000 2.469 112 H HA 0.719 5.275 4.556 -0.000 0.000 0.342 112 H C -1.185 174.159 175.328 0.028 0.000 1.115 112 H CA -0.605 55.404 56.048 -0.065 0.000 1.204 112 H CB 2.697 32.260 29.762 -0.332 0.000 1.492 112 H HN 0.435 nan 8.280 nan 0.000 0.499 113 V N 3.481 123.504 119.914 0.181 0.000 2.444 113 V HA 0.067 4.187 4.120 -0.000 0.000 0.294 113 V C 0.331 176.588 176.094 0.272 0.000 1.022 113 V CA -0.848 61.595 62.300 0.238 0.000 0.850 113 V CB 1.834 33.781 31.823 0.207 0.000 0.992 113 V HN 0.732 nan 8.190 nan 0.000 0.426 114 Q N 2.855 122.876 119.800 0.368 0.000 2.368 114 Q HA -0.039 4.301 4.340 -0.000 0.000 0.331 114 Q C 1.448 177.526 176.000 0.131 0.000 1.086 114 Q CA 0.405 56.391 55.803 0.305 0.000 1.031 114 Q CB 0.547 29.345 28.738 0.100 0.000 1.125 114 Q HN 0.858 nan 8.270 nan 0.000 0.389 115 I N 0.428 120.994 120.570 -0.006 0.000 2.700 115 I HA -0.205 3.965 4.170 -0.000 0.000 0.261 115 I C 1.424 177.595 176.117 0.091 0.000 1.219 115 I CA 1.544 62.783 61.300 -0.102 0.000 1.463 115 I CB -0.296 37.542 38.000 -0.269 0.000 1.092 115 I HN 0.508 nan 8.210 nan 0.000 0.452 116 S N 0.147 115.891 115.700 0.073 0.000 2.603 116 S HA 0.032 4.502 4.470 -0.000 0.000 0.220 116 S C 1.030 175.677 174.600 0.078 0.000 0.967 116 S CA -0.163 58.078 58.200 0.069 0.000 0.920 116 S CB -0.671 62.551 63.200 0.037 0.000 0.773 116 S HN 0.500 nan 8.310 nan 0.000 0.529 117 N N 2.725 121.489 118.700 0.107 0.000 2.968 117 N HA 0.118 4.858 4.740 -0.000 0.000 0.271 117 N C 0.834 176.421 175.510 0.129 0.000 1.174 117 N CA 0.000 53.115 53.050 0.108 0.000 1.096 117 N CB 0.454 39.019 38.487 0.130 0.000 1.403 117 N HN 0.694 nan 8.380 nan 0.000 0.522 118 E N 0.908 121.167 120.200 0.100 0.000 2.077 118 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 118 E C 1.366 178.028 176.600 0.104 0.000 0.989 118 E CA 1.543 58.002 56.400 0.099 0.000 0.800 118 E CB 0.186 29.928 29.700 0.070 0.000 0.746 118 E HN 0.539 nan 8.360 nan 0.000 0.452 119 S N 0.237 115.987 115.700 0.083 0.000 2.387 119 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 119 S C 2.206 176.881 174.600 0.126 0.000 1.026 119 S CA 0.730 58.977 58.200 0.078 0.000 0.972 119 S CB -0.153 63.062 63.200 0.025 0.000 0.814 119 S HN 0.398 nan 8.310 nan 0.000 0.477 120 A N 2.218 125.130 122.820 0.152 0.000 1.873 120 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 120 A C 2.200 180.006 177.584 0.370 0.000 1.186 120 A CA 1.389 53.590 52.037 0.274 0.000 0.616 120 A CB -0.887 18.294 19.000 0.303 0.000 0.823 120 A HN 0.564 nan 8.150 nan 0.000 0.442 121 I N 0.119 120.850 120.570 0.267 0.000 2.163 121 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 121 I C 1.968 178.209 176.117 0.206 0.000 1.085 121 I CA 1.687 63.123 61.300 0.227 0.000 1.347 121 I CB -0.571 37.523 38.000 0.156 0.000 1.044 121 I HN 0.242 nan 8.210 nan 0.000 0.408 122 D N 0.579 121.083 120.400 0.174 0.000 2.104 122 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 122 D C 1.919 178.325 176.300 0.177 0.000 0.994 122 D CA 1.349 55.436 54.000 0.145 0.000 0.830 122 D CB -0.448 40.422 40.800 0.117 0.000 0.959 122 D HN 0.278 nan 8.370 nan 0.000 0.452 123 F N 0.455 120.425 119.950 0.034 0.000 2.075 123 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 123 F C 2.107 177.925 175.800 0.029 0.000 1.113 123 F CA 1.410 59.395 58.000 -0.025 0.000 1.218 123 F CB -0.587 38.277 39.000 -0.226 0.000 0.984 123 F HN -0.059 nan 8.300 nan 0.000 0.472 124 Y N 0.424 120.728 120.300 0.006 0.000 2.263 124 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 124 Y C 2.607 178.572 175.900 0.110 0.000 1.130 124 Y CA 1.510 59.504 58.100 -0.178 0.000 1.179 124 Y CB -0.705 37.560 38.460 -0.324 0.000 0.998 124 Y HN -0.054 nan 8.280 nan 0.000 0.532 125 R N 0.019 120.668 120.500 0.248 0.000 2.127 125 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 125 R C 2.077 178.449 176.300 0.119 0.000 1.134 125 R CA 1.529 57.740 56.100 0.184 0.000 0.975 125 R CB -0.222 30.149 30.300 0.118 0.000 0.865 125 R HN 0.137 nan 8.270 nan 0.000 0.447 126 K N 0.240 120.678 120.400 0.064 0.000 2.148 126 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 126 K C 0.919 177.405 176.600 -0.191 0.000 1.050 126 K CA 1.279 57.517 56.287 -0.082 0.000 0.942 126 K CB 0.012 32.426 32.500 -0.143 0.000 0.724 126 K HN 0.024 nan 8.250 nan 0.000 0.446 127 F N -0.309 119.610 119.950 -0.051 0.000 2.692 127 F HA 0.270 4.797 4.527 -0.000 0.000 0.303 127 F C 1.243 177.121 175.800 0.130 0.000 1.114 127 F CA 0.411 58.431 58.000 0.034 0.000 1.361 127 F CB 0.650 39.676 39.000 0.043 0.000 1.063 127 F HN 0.224 nan 8.300 nan 0.000 0.550 128 G N -0.128 108.801 108.800 0.216 0.000 2.136 128 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 128 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 128 G C 0.167 175.123 174.900 0.092 0.000 0.989 128 G CA -0.554 44.609 45.100 0.106 0.000 0.682 128 G HN 0.244 nan 8.290 nan 0.000 0.522 129 F N 1.556 121.567 119.950 0.102 0.000 2.389 129 F HA 0.509 5.036 4.527 -0.000 0.000 0.337 129 F C 1.053 176.884 175.800 0.052 0.000 1.112 129 F CA 0.203 58.253 58.000 0.083 0.000 1.192 129 F CB 0.805 39.878 39.000 0.123 0.000 1.185 129 F HN 0.365 nan 8.300 nan 0.000 0.552 130 E N 2.467 122.771 120.200 0.172 0.000 2.256 130 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 130 E C -1.173 175.476 176.600 0.082 0.000 0.892 130 E CA -0.910 55.550 56.400 0.100 0.000 0.775 130 E CB 2.019 31.742 29.700 0.039 0.000 1.207 130 E HN 0.480 nan 8.360 nan 0.000 0.420 131 I N 3.663 124.250 120.570 0.029 0.000 2.578 131 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 131 I C 1.118 177.238 176.117 0.005 0.000 1.126 131 I CA 0.180 61.474 61.300 -0.010 0.000 1.380 131 I CB 0.000 37.910 38.000 -0.151 0.000 1.408 131 I HN 0.622 nan 8.210 nan 0.000 0.532 132 I N 2.495 123.078 120.570 0.023 0.000 3.941 132 I HA 0.377 4.547 4.170 -0.000 0.000 0.321 132 I C 0.552 176.680 176.117 0.019 0.000 1.284 132 I CA 0.192 61.498 61.300 0.010 0.000 1.226 132 I CB 0.281 38.275 38.000 -0.009 0.000 1.045 132 I HN 0.651 nan 8.210 nan 0.000 0.420 133 E N 0.329 120.557 120.200 0.047 0.000 2.388 133 E HA 0.388 4.738 4.350 -0.000 0.000 0.281 133 E C -1.453 175.222 176.600 0.124 0.000 1.046 133 E CA -0.663 55.774 56.400 0.062 0.000 0.825 133 E CB 1.863 31.581 29.700 0.031 0.000 1.243 133 E HN 0.046 nan 8.360 nan 0.000 0.438 134 T N 3.165 117.793 114.554 0.124 0.000 2.809 134 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 134 T C -0.959 173.778 174.700 0.062 0.000 0.992 134 T CA -0.788 61.393 62.100 0.135 0.000 0.957 134 T CB 1.041 70.016 68.868 0.178 0.000 0.942 134 T HN 0.280 nan 8.240 nan 0.000 0.439 135 K N 3.124 123.543 120.400 0.032 0.000 2.253 135 K HA 0.323 4.643 4.320 -0.000 0.000 0.277 135 K C -0.154 176.464 176.600 0.029 0.000 1.053 135 K CA -0.709 55.596 56.287 0.030 0.000 0.892 135 K CB 1.324 33.838 32.500 0.024 0.000 1.102 135 K HN 0.391 nan 8.250 nan 0.000 0.469 136 K N 2.213 122.633 120.400 0.033 0.000 2.368 136 K HA 0.034 4.354 4.320 -0.000 0.000 0.282 136 K C -0.177 176.443 176.600 0.034 0.000 1.035 136 K CA -0.076 56.230 56.287 0.032 0.000 0.973 136 K CB 0.156 32.672 32.500 0.027 0.000 0.957 136 K HN 0.548 nan 8.250 nan 0.000 0.474 137 N N 1.353 120.077 118.700 0.039 0.000 2.740 137 N HA -0.266 4.474 4.740 -0.000 0.000 0.248 137 N C -0.078 175.429 175.510 -0.005 0.000 1.062 137 N CA 0.397 53.464 53.050 0.028 0.000 0.704 137 N CB -1.144 37.350 38.487 0.011 0.000 0.968 137 N HN 0.635 nan 8.380 nan 0.000 0.547 138 Y N 0.112 120.309 120.300 -0.172 0.000 2.200 138 Y HA -0.041 4.509 4.550 -0.000 0.000 0.290 138 Y C 0.323 175.997 175.900 -0.378 0.000 1.137 138 Y CA 1.351 59.243 58.100 -0.348 0.000 1.163 138 Y CB 0.121 38.247 38.460 -0.556 0.000 0.988 138 Y HN 0.214 nan 8.280 nan 0.000 0.518 139 Y N 0.730 120.993 120.300 -0.062 0.000 2.301 139 Y HA 0.285 4.835 4.550 -0.000 0.000 0.325 139 Y C 1.261 177.093 175.900 -0.114 0.000 1.203 139 Y CA -0.773 57.248 58.100 -0.132 0.000 1.255 139 Y CB 1.022 39.476 38.460 -0.009 0.000 1.232 139 Y HN -0.196 nan 8.280 nan 0.000 0.501 140 K N 2.067 122.491 120.400 0.040 0.000 2.108 140 K HA 0.098 4.418 4.320 -0.000 0.000 0.204 140 K C 2.316 178.917 176.600 0.000 0.000 1.036 140 K CA 1.434 57.712 56.287 -0.015 0.000 0.965 140 K CB -0.234 32.232 32.500 -0.057 0.000 0.804 140 K HN 0.686 nan 8.250 nan 0.000 0.454 141 R N 1.191 121.687 120.500 -0.006 0.000 2.206 141 R HA 0.342 4.682 4.340 -0.000 0.000 0.198 141 R C 1.356 177.645 176.300 -0.018 0.000 0.986 141 R CA 0.928 57.016 56.100 -0.019 0.000 1.029 141 R CB -0.997 29.280 30.300 -0.037 0.000 0.966 141 R HN 0.432 nan 8.270 nan 0.000 0.487 142 I N -2.474 118.083 120.570 -0.021 0.000 2.797 142 I HA 0.575 4.745 4.170 -0.000 0.000 0.310 142 I C -0.770 175.337 176.117 -0.016 0.000 0.990 142 I CA -0.964 60.306 61.300 -0.050 0.000 1.228 142 I CB 1.846 39.764 38.000 -0.138 0.000 1.406 142 I HN -0.023 nan 8.210 nan 0.000 0.534 143 E N 3.158 123.341 120.200 -0.028 0.000 2.234 143 E HA 0.465 4.815 4.350 -0.000 0.000 0.266 143 E C -2.492 174.101 176.600 -0.012 0.000 0.877 143 E CA -1.583 54.816 56.400 -0.002 0.000 0.758 143 E CB 1.975 31.675 29.700 -0.001 0.000 1.170 143 E HN 0.559 nan 8.360 nan 0.000 0.415 144 P HA 0.204 nan 4.420 nan 0.000 0.274 144 P C 0.020 177.392 177.300 0.120 0.000 1.231 144 P CA -0.264 62.867 63.100 0.051 0.000 0.790 144 P CB 1.078 32.807 31.700 0.048 0.000 0.951 145 A N 1.549 124.454 122.820 0.142 0.000 2.123 145 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 145 A C 0.566 178.314 177.584 0.274 0.000 1.152 145 A CA 0.584 52.760 52.037 0.231 0.000 0.728 145 A CB -0.448 18.625 19.000 0.122 0.000 0.814 145 A HN 0.524 nan 8.150 nan 0.000 0.464 146 D N -0.114 120.392 120.400 0.177 0.000 2.283 146 D HA 0.580 5.220 4.640 -0.000 0.000 0.248 146 D C -0.123 176.237 176.300 0.099 0.000 1.072 146 D CA 0.498 54.552 54.000 0.091 0.000 0.929 146 D CB 1.414 42.224 40.800 0.016 0.000 1.182 146 D HN 0.257 nan 8.370 nan 0.000 0.433 147 A N 1.339 124.140 122.820 -0.031 0.000 2.475 147 A HA 0.460 4.780 4.320 -0.000 0.000 0.301 147 A C -0.880 176.639 177.584 -0.108 0.000 1.059 147 A CA -0.789 51.208 52.037 -0.066 0.000 0.710 147 A CB 1.192 20.048 19.000 -0.241 0.000 1.288 147 A HN 0.516 nan 8.150 nan 0.000 0.408 148 H N 0.515 119.632 119.070 0.077 0.000 2.511 148 H HA 0.401 4.957 4.556 -0.000 0.000 0.346 148 H C -0.389 174.955 175.328 0.027 0.000 1.128 148 H CA -0.187 55.894 56.048 0.055 0.000 1.342 148 H CB 1.508 31.309 29.762 0.065 0.000 1.470 148 H HN 0.314 nan 8.280 nan 0.000 0.546 149 V N 4.967 124.968 119.914 0.145 0.000 2.364 149 V HA 0.074 4.194 4.120 -0.000 0.000 0.272 149 V C 0.254 176.384 176.094 0.060 0.000 1.036 149 V CA -0.580 61.730 62.300 0.017 0.000 0.880 149 V CB 0.975 32.784 31.823 -0.024 0.000 0.991 149 V HN 0.413 nan 8.190 nan 0.000 0.460 150 L N 5.392 126.644 121.223 0.048 0.000 2.282 150 L HA 0.593 4.933 4.340 -0.000 0.000 0.288 150 L C -0.141 176.900 176.870 0.285 0.000 1.033 150 L CA 0.242 55.156 54.840 0.122 0.000 0.807 150 L CB 1.378 43.419 42.059 -0.031 0.000 1.209 150 L HN 0.769 nan 8.230 nan 0.000 0.423 151 Q N 3.243 123.214 119.800 0.285 0.000 2.315 151 Q HA 0.351 4.691 4.340 -0.000 0.000 0.273 151 Q C -1.392 174.523 176.000 -0.142 0.000 1.053 151 Q CA -0.753 55.145 55.803 0.159 0.000 0.817 151 Q CB 2.994 31.762 28.738 0.049 0.000 1.326 151 Q HN 0.556 nan 8.270 nan 0.000 0.423 152 K N 3.209 123.262 120.400 -0.579 0.000 2.307 152 K HA 0.363 4.683 4.320 -0.000 0.000 0.263 152 K C -0.952 175.457 176.600 -0.319 0.000 0.973 152 K CA -0.640 55.250 56.287 -0.661 0.000 0.846 152 K CB 0.871 32.600 32.500 -1.285 0.000 1.100 152 K HN 0.551 nan 8.250 nan 0.000 0.438 153 N N 4.356 122.942 118.700 -0.191 0.000 2.470 153 N HA 0.100 4.840 4.740 -0.000 0.000 0.268 153 N C 0.531 175.986 175.510 -0.092 0.000 1.136 153 N CA 0.060 53.046 53.050 -0.106 0.000 0.961 153 N CB 0.903 39.347 38.487 -0.071 0.000 1.067 153 N HN 0.597 nan 8.380 nan 0.000 0.468 154 L N 1.194 122.388 121.223 -0.049 0.000 2.556 154 L HA 0.067 4.407 4.340 -0.000 0.000 0.226 154 L C 0.597 177.469 176.870 0.003 0.000 1.089 154 L CA -0.078 54.751 54.840 -0.019 0.000 0.864 154 L CB -0.029 42.041 42.059 0.018 0.000 1.067 154 L HN 0.360 nan 8.230 nan 0.000 0.477 155 K N 0.000 120.401 120.400 0.002 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.288 56.287 0.001 0.000 0.838 155 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543