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 3bvi_1_A DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.266 177.300 -0.056 0.000 1.155 0 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 0 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 1 M N 0.261 119.813 119.600 -0.080 0.000 2.561 1 M HA 0.207 4.688 4.480 0.001 0.000 0.238 1 M C 0.185 176.454 176.300 -0.050 0.000 1.131 1 M CA 0.655 55.915 55.300 -0.066 0.000 1.046 1 M CB 0.095 32.641 32.600 -0.090 0.000 1.532 1 M HN 0.194 nan 8.290 nan 0.000 0.497 2 L N -0.297 120.893 121.223 -0.054 0.000 2.334 2 L HA 0.447 4.788 4.340 0.001 0.000 0.270 2 L C 0.644 177.517 176.870 0.006 0.000 1.018 2 L CA -0.983 53.847 54.840 -0.015 0.000 0.811 2 L CB 1.712 43.759 42.059 -0.020 0.000 1.271 2 L HN 0.083 nan 8.230 nan 0.000 0.443 3 S N 0.106 115.826 115.700 0.033 0.000 2.585 3 S HA 0.157 4.628 4.470 0.001 0.000 0.273 3 S C 0.753 175.373 174.600 0.033 0.000 1.339 3 S CA -0.538 57.687 58.200 0.040 0.000 1.028 3 S CB 1.076 64.317 63.200 0.068 0.000 0.906 3 S HN 0.639 nan 8.310 nan 0.000 0.528 4 K N 0.758 121.174 120.400 0.026 0.000 2.103 4 K HA -0.139 4.182 4.320 0.001 0.000 0.207 4 K C 1.307 177.907 176.600 0.000 0.000 1.048 4 K CA 1.801 58.095 56.287 0.011 0.000 0.930 4 K CB -0.265 32.241 32.500 0.010 0.000 0.716 4 K HN 0.623 nan 8.250 nan 0.000 0.444 5 D N 0.803 121.209 120.400 0.009 0.000 2.117 5 D HA -0.112 4.529 4.640 0.001 0.000 0.198 5 D C 1.925 178.160 176.300 -0.109 0.000 0.982 5 D CA 0.861 54.818 54.000 -0.072 0.000 0.828 5 D CB -0.007 40.760 40.800 -0.054 0.000 0.967 5 D HN 0.063 nan 8.370 nan 0.000 0.464 6 I N 1.178 121.749 120.570 0.002 0.000 2.252 6 I HA -0.188 3.983 4.170 0.001 0.000 0.245 6 I C 2.569 178.705 176.117 0.031 0.000 1.102 6 I CA 0.657 61.983 61.300 0.043 0.000 1.385 6 I CB -0.795 37.276 38.000 0.118 0.000 1.064 6 I HN 0.018 nan 8.210 nan 0.000 0.414 7 I N 0.765 121.348 120.570 0.021 0.000 2.151 7 I HA -0.384 3.786 4.170 0.001 0.000 0.243 7 I C 2.673 178.792 176.117 0.003 0.000 1.080 7 I CA 1.639 62.946 61.300 0.011 0.000 1.339 7 I CB -0.430 37.568 38.000 -0.003 0.000 1.039 7 I HN 0.233 nan 8.210 nan 0.000 0.409 8 K N 1.182 121.572 120.400 -0.016 0.000 2.032 8 K HA -0.188 4.133 4.320 0.001 0.000 0.209 8 K C 2.176 178.764 176.600 -0.020 0.000 1.048 8 K CA 1.499 57.773 56.287 -0.023 0.000 0.927 8 K CB -0.113 32.362 32.500 -0.042 0.000 0.712 8 K HN 0.248 nan 8.250 nan 0.000 0.441 9 L N 0.786 121.987 121.223 -0.038 0.000 2.093 9 L HA -0.181 4.160 4.340 0.001 0.000 0.208 9 L C 2.368 179.249 176.870 0.018 0.000 1.085 9 L CA 0.931 55.755 54.840 -0.027 0.000 0.755 9 L CB -0.294 41.732 42.059 -0.056 0.000 0.904 9 L HN 0.230 nan 8.230 nan 0.000 0.435 10 L N -0.744 120.505 121.223 0.044 0.000 2.072 10 L HA -0.148 4.193 4.340 0.001 0.000 0.205 10 L C 2.401 179.307 176.870 0.060 0.000 1.079 10 L CA 0.808 55.695 54.840 0.078 0.000 0.752 10 L CB -0.590 41.544 42.059 0.126 0.000 0.906 10 L HN 0.317 nan 8.230 nan 0.000 0.436 11 N N 0.312 119.036 118.700 0.040 0.000 2.104 11 N HA -0.207 4.534 4.740 0.001 0.000 0.190 11 N C 1.729 177.258 175.510 0.033 0.000 1.024 11 N CA 1.396 54.465 53.050 0.031 0.000 0.853 11 N CB -0.086 38.411 38.487 0.017 0.000 1.008 11 N HN 0.426 nan 8.380 nan 0.000 0.424 12 E N 0.452 120.668 120.200 0.028 0.000 2.118 12 E HA -0.232 4.119 4.350 0.001 0.000 0.195 12 E C 1.874 178.502 176.600 0.047 0.000 0.992 12 E CA 0.976 57.395 56.400 0.031 0.000 0.804 12 E CB -0.040 29.671 29.700 0.018 0.000 0.741 12 E HN 0.244 nan 8.360 nan 0.000 0.458 13 Q N 0.473 120.304 119.800 0.052 0.000 2.167 13 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 13 Q C 2.019 178.068 176.000 0.083 0.000 0.970 13 Q CA 0.943 56.791 55.803 0.076 0.000 0.855 13 Q CB 0.073 28.871 28.738 0.101 0.000 0.911 13 Q HN 0.106 nan 8.270 nan 0.000 0.438 14 V N 1.203 121.154 119.914 0.062 0.000 2.295 14 V HA -0.273 3.848 4.120 0.001 0.000 0.246 14 V C 1.910 178.043 176.094 0.064 0.000 1.049 14 V CA 2.016 64.347 62.300 0.052 0.000 1.024 14 V CB -0.683 31.162 31.823 0.036 0.000 0.648 14 V HN 0.470 nan 8.190 nan 0.000 0.447 15 N N 0.112 118.850 118.700 0.063 0.000 2.223 15 N HA -0.145 4.596 4.740 0.001 0.000 0.185 15 N C 1.846 177.409 175.510 0.089 0.000 1.016 15 N CA 1.146 54.237 53.050 0.069 0.000 0.863 15 N CB -0.198 38.322 38.487 0.055 0.000 0.983 15 N HN 0.534 nan 8.380 nan 0.000 0.429 16 K N 0.996 121.455 120.400 0.098 0.000 2.057 16 K HA -0.078 4.243 4.320 0.001 0.000 0.207 16 K C 1.672 178.367 176.600 0.159 0.000 1.049 16 K CA 0.826 57.189 56.287 0.127 0.000 0.931 16 K CB 0.074 32.639 32.500 0.110 0.000 0.714 16 K HN 0.157 nan 8.250 nan 0.000 0.440 17 E N 0.614 120.906 120.200 0.153 0.000 2.106 17 E HA -0.125 4.226 4.350 0.001 0.000 0.192 17 E C 1.987 178.682 176.600 0.159 0.000 0.984 17 E CA 1.114 57.619 56.400 0.175 0.000 0.806 17 E CB -0.097 29.700 29.700 0.162 0.000 0.750 17 E HN 0.348 nan 8.360 nan 0.000 0.458 18 M N 0.568 120.250 119.600 0.136 0.000 2.159 18 M HA -0.172 4.309 4.480 0.001 0.000 0.263 18 M C 2.091 178.463 176.300 0.120 0.000 1.063 18 M CA 1.282 56.669 55.300 0.146 0.000 1.110 18 M CB -0.268 32.410 32.600 0.129 0.000 1.374 18 M HN 0.012 nan 8.290 nan 0.000 0.411 19 N N -0.049 118.718 118.700 0.111 0.000 2.120 19 N HA -0.122 4.619 4.740 0.001 0.000 0.188 19 N C 1.519 177.074 175.510 0.076 0.000 1.024 19 N CA 1.782 54.885 53.050 0.088 0.000 0.852 19 N CB 0.040 38.585 38.487 0.096 0.000 1.003 19 N HN 0.122 nan 8.380 nan 0.000 0.424 20 S N -0.843 114.954 115.700 0.161 0.000 2.368 20 S HA -0.164 4.307 4.470 0.001 0.000 0.225 20 S C 1.970 176.667 174.600 0.163 0.000 1.030 20 S CA 1.243 59.559 58.200 0.192 0.000 0.999 20 S CB -0.683 62.793 63.200 0.460 0.000 0.844 20 S HN 0.499 nan 8.310 nan 0.000 0.459 21 S N 2.062 117.864 115.700 0.170 0.000 2.359 21 S HA -0.173 4.298 4.470 0.001 0.000 0.224 21 S C 1.779 176.428 174.600 0.080 0.000 1.035 21 S CA 1.450 59.728 58.200 0.130 0.000 1.018 21 S CB -0.550 62.716 63.200 0.109 0.000 0.876 21 S HN 0.459 nan 8.310 nan 0.000 0.448 22 N N 1.361 120.090 118.700 0.049 0.000 2.166 22 N HA -0.061 4.680 4.740 0.001 0.000 0.186 22 N C 1.661 177.178 175.510 0.011 0.000 1.019 22 N CA 1.182 54.250 53.050 0.030 0.000 0.856 22 N CB -0.835 37.668 38.487 0.027 0.000 0.993 22 N HN 0.415 nan 8.380 nan 0.000 0.426 23 L N 0.072 121.247 121.223 -0.080 0.000 2.017 23 L HA -0.129 4.212 4.340 0.001 0.000 0.208 23 L C 1.740 178.494 176.870 -0.195 0.000 1.073 23 L CA 1.627 56.344 54.840 -0.205 0.000 0.745 23 L CB -0.782 40.972 42.059 -0.509 0.000 0.894 23 L HN 0.066 nan 8.230 nan 0.000 0.432 24 Y N -1.263 119.024 120.300 -0.020 0.000 2.242 24 Y HA -0.165 4.386 4.550 0.002 0.000 0.291 24 Y C 2.458 178.394 175.900 0.061 0.000 1.137 24 Y CA 1.184 59.291 58.100 0.013 0.000 1.181 24 Y CB -0.500 37.996 38.460 0.059 0.000 0.989 24 Y HN 0.155 nan 8.280 nan 0.000 0.527 25 M N -1.184 118.529 119.600 0.189 0.000 2.159 25 M HA -0.194 4.287 4.480 0.001 0.000 0.263 25 M C 2.477 178.915 176.300 0.230 0.000 1.063 25 M CA 1.384 56.799 55.300 0.191 0.000 1.110 25 M CB -1.317 31.350 32.600 0.112 0.000 1.374 25 M HN 0.221 nan 8.290 nan 0.000 0.411 26 S N 0.321 116.139 115.700 0.197 0.000 2.356 26 S HA -0.111 4.360 4.470 0.001 0.000 0.223 26 S C 1.979 176.780 174.600 0.334 0.000 1.032 26 S CA 1.236 59.600 58.200 0.274 0.000 1.005 26 S CB -0.039 63.323 63.200 0.269 0.000 0.867 26 S HN 0.417 nan 8.310 nan 0.000 0.449 27 M N 0.627 120.316 119.600 0.149 0.000 2.159 27 M HA -0.069 4.412 4.480 0.001 0.000 0.263 27 M C 2.544 178.934 176.300 0.149 0.000 1.063 27 M CA 1.515 56.758 55.300 -0.095 0.000 1.110 27 M CB -0.490 31.924 32.600 -0.310 0.000 1.374 27 M HN 0.420 nan 8.290 nan 0.000 0.411 28 S N -0.342 115.509 115.700 0.251 0.000 2.370 28 S HA -0.183 4.288 4.470 0.001 0.000 0.226 28 S C 2.060 176.923 174.600 0.438 0.000 1.033 28 S CA 2.034 60.438 58.200 0.340 0.000 1.011 28 S CB -0.311 63.154 63.200 0.440 0.000 0.852 28 S HN 0.515 nan 8.310 nan 0.000 0.457 29 S N -0.763 115.199 115.700 0.436 0.000 2.383 29 S HA -0.124 4.347 4.470 0.001 0.000 0.227 29 S C 1.475 176.333 174.600 0.430 0.000 1.026 29 S CA 1.340 59.794 58.200 0.424 0.000 0.981 29 S CB -0.756 62.637 63.200 0.322 0.000 0.818 29 S HN 0.791 nan 8.310 nan 0.000 0.472 30 W N 1.384 122.861 121.300 0.295 0.000 2.335 30 W HA -0.200 4.461 4.660 0.001 0.000 0.311 30 W C 2.488 179.197 176.519 0.317 0.000 1.213 30 W CA 1.720 59.261 57.345 0.326 0.000 1.274 30 W CB -0.817 28.803 29.460 0.265 0.000 1.148 30 W HN 0.363 nan 8.180 nan 0.000 0.498 31 C N -1.046 118.559 119.300 0.508 0.000 2.436 31 C HA -0.214 4.246 4.460 0.001 0.000 0.277 31 C C 2.427 177.502 174.990 0.141 0.000 1.241 31 C CA 1.143 60.350 59.018 0.315 0.000 1.721 31 C CB -1.747 26.124 27.740 0.218 0.000 2.043 31 C HN 0.411 nan 8.230 nan 0.000 0.472 32 Y N 1.572 121.970 120.300 0.165 0.000 2.151 32 Y HA -0.245 4.306 4.550 0.001 0.000 0.284 32 Y C 2.904 178.812 175.900 0.015 0.000 1.166 32 Y CA 1.957 60.109 58.100 0.086 0.000 1.163 32 Y CB -0.591 37.915 38.460 0.076 0.000 0.974 32 Y HN 0.491 nan 8.280 nan 0.000 0.511 33 T N -3.465 111.176 114.554 0.145 0.000 3.160 33 T HA -0.077 4.274 4.350 0.001 0.000 0.257 33 T C 0.714 175.187 174.700 -0.378 0.000 1.147 33 T CA 0.886 62.937 62.100 -0.082 0.000 1.064 33 T CB -0.274 68.536 68.868 -0.097 0.000 0.949 33 T HN 0.440 nan 8.240 nan 0.000 0.526 34 H N 0.655 119.568 119.070 -0.261 0.000 2.475 34 H HA 0.409 4.966 4.556 0.001 0.000 0.276 34 H C 0.386 175.643 175.328 -0.119 0.000 1.126 34 H CA -0.118 55.738 56.048 -0.320 0.000 1.023 34 H CB 0.472 29.773 29.762 -0.769 0.000 1.669 34 H HN 0.315 nan 8.280 nan 0.000 0.573 35 S N 0.485 116.197 115.700 0.021 0.000 3.361 35 S HA -0.166 4.305 4.470 0.001 0.000 0.288 35 S C 0.474 175.125 174.600 0.085 0.000 1.269 35 S CA 0.347 58.582 58.200 0.058 0.000 0.976 35 S CB -1.605 61.625 63.200 0.051 0.000 1.162 35 S HN 0.410 nan 8.310 nan 0.000 0.643 36 L N 2.270 123.539 121.223 0.076 0.000 2.843 36 L HA 0.262 4.603 4.340 0.001 0.000 0.234 36 L C 1.347 178.179 176.870 -0.063 0.000 1.264 36 L CA -0.335 54.542 54.840 0.063 0.000 1.052 36 L CB 0.277 42.418 42.059 0.137 0.000 1.372 36 L HN 0.253 nan 8.230 nan 0.000 0.466 37 D N 0.124 120.484 120.400 -0.068 0.000 2.310 37 D HA -0.128 4.513 4.640 0.001 0.000 0.212 37 D C 1.651 177.832 176.300 -0.199 0.000 0.965 37 D CA 1.017 54.881 54.000 -0.227 0.000 0.879 37 D CB 0.268 41.123 40.800 0.091 0.000 0.921 37 D HN 0.406 nan 8.370 nan 0.000 0.510 38 G N 1.093 109.852 108.800 -0.068 0.000 2.414 38 G HA2 -0.110 3.851 3.960 0.001 0.000 0.215 38 G HA3 -0.110 3.851 3.960 0.001 0.000 0.215 38 G C 1.846 176.753 174.900 0.011 0.000 1.188 38 G CA 1.501 46.584 45.100 -0.029 0.000 0.783 38 G HN 0.472 nan 8.290 nan 0.000 0.537 39 A N 0.866 123.709 122.820 0.039 0.000 1.933 39 A HA 0.164 4.484 4.320 0.001 0.000 0.218 39 A C 2.696 180.367 177.584 0.145 0.000 1.175 39 A CA 2.076 54.230 52.037 0.195 0.000 0.628 39 A CB -1.107 18.073 19.000 0.300 0.000 0.814 39 A HN 0.554 nan 8.150 nan 0.000 0.444 40 G N 0.040 108.737 108.800 -0.172 0.000 2.476 40 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 40 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 40 G C 1.503 176.292 174.900 -0.185 0.000 1.164 40 G CA 1.343 46.122 45.100 -0.535 0.000 0.768 40 G HN 0.509 nan 8.290 nan 0.000 0.560 41 L N -0.311 120.838 121.223 -0.123 0.000 2.017 41 L HA 0.083 4.424 4.340 0.001 0.000 0.208 41 L C 2.494 179.520 176.870 0.261 0.000 1.073 41 L CA 1.904 56.856 54.840 0.188 0.000 0.745 41 L CB -0.794 41.354 42.059 0.147 0.000 0.894 41 L HN 0.235 nan 8.230 nan 0.000 0.432 42 F N -0.380 119.628 119.950 0.096 0.000 2.095 42 F HA -0.239 4.289 4.527 0.001 0.000 0.298 42 F C 2.032 177.926 175.800 0.156 0.000 1.104 42 F CA 1.944 60.001 58.000 0.096 0.000 1.232 42 F CB -0.293 38.739 39.000 0.053 0.000 0.987 42 F HN 0.077 nan 8.300 nan 0.000 0.475 43 L N -1.214 120.145 121.223 0.227 0.000 2.109 43 L HA -0.154 4.187 4.340 0.001 0.000 0.207 43 L C 2.370 179.345 176.870 0.176 0.000 1.086 43 L CA 1.180 56.122 54.840 0.171 0.000 0.760 43 L CB -0.853 41.380 42.059 0.290 0.000 0.910 43 L HN 0.229 nan 8.230 nan 0.000 0.437 44 F N 1.338 121.364 119.950 0.127 0.000 2.095 44 F HA -0.278 4.250 4.527 0.001 0.000 0.298 44 F C 2.178 177.999 175.800 0.036 0.000 1.104 44 F CA 1.864 59.943 58.000 0.130 0.000 1.232 44 F CB -0.136 38.993 39.000 0.214 0.000 0.987 44 F HN 0.095 nan 8.300 nan 0.000 0.475 45 D N -1.104 119.413 120.400 0.195 0.000 2.178 45 D HA -0.208 4.433 4.640 0.001 0.000 0.201 45 D C 1.979 178.191 176.300 -0.147 0.000 0.980 45 D CA 1.629 55.648 54.000 0.032 0.000 0.842 45 D CB -0.511 40.321 40.800 0.054 0.000 0.948 45 D HN 0.466 nan 8.370 nan 0.000 0.472 46 H N 0.363 119.225 119.070 -0.346 0.000 2.395 46 H HA 0.112 4.669 4.556 0.001 0.000 0.299 46 H C 1.865 177.010 175.328 -0.305 0.000 1.070 46 H CA 1.683 57.487 56.048 -0.407 0.000 1.356 46 H CB -0.062 29.331 29.762 -0.614 0.000 1.401 46 H HN 0.038 nan 8.280 nan 0.000 0.524 47 A N 0.790 123.458 122.820 -0.254 0.000 1.908 47 A HA -0.115 4.206 4.320 0.001 0.000 0.218 47 A C 2.574 180.017 177.584 -0.235 0.000 1.181 47 A CA 1.775 53.712 52.037 -0.166 0.000 0.627 47 A CB -1.327 17.630 19.000 -0.071 0.000 0.818 47 A HN 0.594 nan 8.150 nan 0.000 0.445 48 A N -0.912 121.715 122.820 -0.322 0.000 1.969 48 A HA -0.116 4.205 4.320 0.001 0.000 0.218 48 A C 1.981 179.472 177.584 -0.156 0.000 1.169 48 A CA 1.618 53.509 52.037 -0.244 0.000 0.635 48 A CB -0.351 18.480 19.000 -0.281 0.000 0.810 48 A HN 0.443 nan 8.150 nan 0.000 0.445 49 E N 0.089 120.137 120.200 -0.254 0.000 2.106 49 E HA -0.139 4.212 4.350 0.001 0.000 0.192 49 E C 1.930 178.195 176.600 -0.558 0.000 0.984 49 E CA 0.945 57.144 56.400 -0.335 0.000 0.806 49 E CB -0.196 29.312 29.700 -0.321 0.000 0.750 49 E HN 0.597 nan 8.360 nan 0.000 0.458 50 E N 0.039 119.954 120.200 -0.476 0.000 2.077 50 E HA -0.198 4.153 4.350 0.001 0.000 0.193 50 E C 2.001 178.542 176.600 -0.099 0.000 0.989 50 E CA 0.735 56.952 56.400 -0.304 0.000 0.800 50 E CB -0.590 29.059 29.700 -0.085 0.000 0.746 50 E HN 0.373 nan 8.360 nan 0.000 0.452 51 Y N 2.280 122.484 120.300 -0.159 0.000 2.224 51 Y HA -0.166 4.385 4.550 0.001 0.000 0.289 51 Y C 2.075 177.940 175.900 -0.059 0.000 1.146 51 Y CA 1.430 59.483 58.100 -0.080 0.000 1.182 51 Y CB 0.185 38.594 38.460 -0.085 0.000 0.983 51 Y HN -0.063 nan 8.280 nan 0.000 0.524 52 E N -0.433 119.724 120.200 -0.073 0.000 2.110 52 E HA -0.238 4.113 4.350 0.001 0.000 0.193 52 E C 1.987 178.587 176.600 0.000 0.000 0.988 52 E CA 1.868 58.218 56.400 -0.084 0.000 0.804 52 E CB -0.620 29.052 29.700 -0.047 0.000 0.745 52 E HN 0.760 nan 8.360 nan 0.000 0.458 53 H N 0.400 119.479 119.070 0.015 0.000 2.353 53 H HA -0.016 4.540 4.556 0.001 0.000 0.300 53 H C 2.154 177.451 175.328 -0.051 0.000 1.090 53 H CA 0.742 56.830 56.048 0.067 0.000 1.327 53 H CB 0.062 29.892 29.762 0.113 0.000 1.383 53 H HN 0.185 nan 8.280 nan 0.000 0.508 54 A N 1.768 124.597 122.820 0.015 0.000 1.883 54 A HA -0.227 4.094 4.320 0.001 0.000 0.217 54 A C 2.146 179.647 177.584 -0.138 0.000 1.186 54 A CA 1.760 53.748 52.037 -0.081 0.000 0.624 54 A CB -0.342 18.573 19.000 -0.142 0.000 0.822 54 A HN 0.324 nan 8.150 nan 0.000 0.444 55 K N -0.296 119.946 120.400 -0.263 0.000 2.057 55 K HA -0.146 4.175 4.320 0.001 0.000 0.207 55 K C 2.061 178.629 176.600 -0.053 0.000 1.049 55 K CA 1.675 57.834 56.287 -0.212 0.000 0.931 55 K CB -0.194 32.138 32.500 -0.280 0.000 0.714 55 K HN 0.450 nan 8.250 nan 0.000 0.440 56 K N 0.801 121.207 120.400 0.011 0.000 2.148 56 K HA -0.063 4.258 4.320 0.001 0.000 0.204 56 K C 2.117 178.896 176.600 0.298 0.000 1.050 56 K CA 0.866 57.221 56.287 0.113 0.000 0.942 56 K CB -0.065 32.442 32.500 0.012 0.000 0.724 56 K HN 0.076 nan 8.250 nan 0.000 0.446 57 L N 0.760 122.121 121.223 0.231 0.000 2.027 57 L HA -0.176 4.164 4.340 0.001 0.000 0.206 57 L C 2.325 179.281 176.870 0.144 0.000 1.074 57 L CA 1.143 56.119 54.840 0.227 0.000 0.745 57 L CB -0.428 41.680 42.059 0.081 0.000 0.898 57 L HN 0.145 nan 8.230 nan 0.000 0.433 58 I N 0.017 120.623 120.570 0.060 0.000 2.151 58 I HA -0.361 3.810 4.170 0.001 0.000 0.243 58 I C 2.470 178.594 176.117 0.011 0.000 1.080 58 I CA 1.693 63.003 61.300 0.017 0.000 1.339 58 I CB -0.288 37.699 38.000 -0.022 0.000 1.039 58 I HN 0.176 nan 8.210 nan 0.000 0.409 59 I N -0.038 120.548 120.570 0.027 0.000 2.151 59 I HA -0.359 3.812 4.170 0.001 0.000 0.243 59 I C 2.490 178.603 176.117 -0.007 0.000 1.080 59 I CA 1.691 62.998 61.300 0.013 0.000 1.339 59 I CB -0.420 37.599 38.000 0.031 0.000 1.039 59 I HN 0.165 nan 8.210 nan 0.000 0.409 60 F N 1.303 121.138 119.950 -0.190 0.000 2.134 60 F HA -0.195 4.333 4.527 0.001 0.000 0.299 60 F C 2.170 177.815 175.800 -0.257 0.000 1.097 60 F CA 1.597 59.359 58.000 -0.397 0.000 1.264 60 F CB -0.261 38.147 39.000 -0.986 0.000 1.001 60 F HN -0.109 nan 8.300 nan 0.000 0.479 61 L N -0.009 121.110 121.223 -0.174 0.000 2.017 61 L HA -0.269 4.072 4.340 0.001 0.000 0.208 61 L C 2.337 179.086 176.870 -0.203 0.000 1.073 61 L CA 1.358 56.076 54.840 -0.204 0.000 0.745 61 L CB -0.993 41.026 42.059 -0.065 0.000 0.894 61 L HN 0.123 nan 8.230 nan 0.000 0.432 62 N N 0.326 118.946 118.700 -0.134 0.000 2.061 62 N HA -0.222 4.518 4.740 0.001 0.000 0.193 62 N C 1.743 177.167 175.510 -0.144 0.000 1.030 62 N CA 1.498 54.482 53.050 -0.110 0.000 0.856 62 N CB -0.265 38.181 38.487 -0.069 0.000 1.023 62 N HN 0.426 nan 8.380 nan 0.000 0.424 63 E N 0.296 120.384 120.200 -0.186 0.000 2.110 63 E HA -0.030 4.320 4.350 0.001 0.000 0.193 63 E C 0.725 177.181 176.600 -0.239 0.000 0.988 63 E CA 0.602 56.887 56.400 -0.192 0.000 0.804 63 E CB -0.084 29.502 29.700 -0.191 0.000 0.745 63 E HN 0.384 nan 8.360 nan 0.000 0.458 64 N N 1.106 119.592 118.700 -0.357 0.000 2.370 64 N HA -0.014 4.727 4.740 0.001 0.000 0.198 64 N C -0.367 175.020 175.510 -0.205 0.000 1.156 64 N CA 0.101 52.956 53.050 -0.325 0.000 0.839 64 N CB 0.306 38.494 38.487 -0.499 0.000 0.989 64 N HN 0.063 nan 8.380 nan 0.000 0.468 65 N N -0.002 118.601 118.700 -0.163 0.000 2.708 65 N HA -0.152 4.589 4.740 0.001 0.000 0.249 65 N C -1.078 174.369 175.510 -0.106 0.000 1.097 65 N CA 0.427 53.407 53.050 -0.116 0.000 0.710 65 N CB -1.293 37.135 38.487 -0.099 0.000 1.032 65 N HN 0.013 nan 8.380 nan 0.000 0.551 66 V N 0.737 120.577 119.914 -0.123 0.000 2.432 66 V HA 0.340 4.461 4.120 0.001 0.000 0.275 66 V C -1.768 174.285 176.094 -0.068 0.000 1.043 66 V CA -1.401 60.843 62.300 -0.093 0.000 0.925 66 V CB 1.475 33.234 31.823 -0.107 0.000 0.985 66 V HN -0.009 nan 8.190 nan 0.000 0.466 67 P HA 0.111 nan 4.420 nan 0.000 0.267 67 P C -0.497 176.788 177.300 -0.025 0.000 1.205 67 P CA -0.017 63.062 63.100 -0.034 0.000 0.765 67 P CB 0.463 32.147 31.700 -0.027 0.000 0.828 68 V N 5.009 124.912 119.914 -0.020 0.000 2.488 68 V HA 0.098 4.219 4.120 0.001 0.000 0.277 68 V C 0.659 176.752 176.094 -0.001 0.000 1.046 68 V CA 0.138 62.433 62.300 -0.009 0.000 0.986 68 V CB 0.389 32.208 31.823 -0.007 0.000 0.989 68 V HN 0.477 nan 8.190 nan 0.000 0.475 69 Q N 5.359 125.162 119.800 0.004 0.000 2.560 69 Q HA 0.446 4.787 4.340 0.001 0.000 0.238 69 Q C -0.991 175.018 176.000 0.015 0.000 1.079 69 Q CA -0.286 55.522 55.803 0.007 0.000 0.866 69 Q CB 1.390 30.131 28.738 0.005 0.000 1.153 69 Q HN 0.647 nan 8.270 nan 0.000 0.530 70 L N 2.363 123.597 121.223 0.018 0.000 2.319 70 L HA 0.296 4.637 4.340 0.001 0.000 0.280 70 L C 0.911 177.795 176.870 0.024 0.000 1.099 70 L CA -0.116 54.740 54.840 0.025 0.000 0.828 70 L CB 0.547 42.625 42.059 0.031 0.000 1.150 70 L HN 0.494 nan 8.230 nan 0.000 0.442 71 T N -0.844 113.726 114.554 0.027 0.000 2.937 71 T HA 0.360 4.711 4.350 0.001 0.000 0.283 71 T C 0.270 174.985 174.700 0.026 0.000 1.012 71 T CA -0.857 61.257 62.100 0.023 0.000 0.997 71 T CB 1.341 70.222 68.868 0.023 0.000 1.136 71 T HN 0.423 nan 8.240 nan 0.000 0.551 72 S N 1.371 117.084 115.700 0.021 0.000 2.546 72 S HA 0.210 4.680 4.470 0.001 0.000 0.290 72 S C 0.197 174.813 174.600 0.026 0.000 1.290 72 S CA -0.553 57.659 58.200 0.021 0.000 1.069 72 S CB -0.416 62.794 63.200 0.016 0.000 0.846 72 S HN 0.483 nan 8.310 nan 0.000 0.495 73 I N 3.090 123.677 120.570 0.029 0.000 2.297 73 I HA 0.179 4.350 4.170 0.001 0.000 0.291 73 I C 0.941 177.073 176.117 0.024 0.000 1.033 73 I CA -0.197 61.123 61.300 0.033 0.000 1.253 73 I CB 0.318 38.343 38.000 0.042 0.000 1.396 73 I HN 0.486 nan 8.210 nan 0.000 0.476 74 S N 4.805 120.518 115.700 0.022 0.000 2.558 74 S HA 0.333 4.804 4.470 0.001 0.000 0.288 74 S C 0.657 175.265 174.600 0.013 0.000 1.318 74 S CA -0.589 57.620 58.200 0.014 0.000 1.056 74 S CB 0.408 63.614 63.200 0.011 0.000 0.853 74 S HN 0.734 nan 8.310 nan 0.000 0.505 75 A N 6.264 129.090 122.820 0.010 0.000 2.540 75 A HA 0.401 4.722 4.320 0.001 0.000 0.239 75 A C -1.704 175.890 177.584 0.016 0.000 1.061 75 A CA -0.887 51.157 52.037 0.011 0.000 0.758 75 A CB -0.438 18.563 19.000 0.001 0.000 0.991 75 A HN 0.720 nan 8.150 nan 0.000 0.502 76 P HA 0.229 nan 4.420 nan 0.000 0.276 76 P C -0.386 176.946 177.300 0.053 0.000 1.244 76 P CA -0.541 62.573 63.100 0.023 0.000 0.801 76 P CB 0.523 32.241 31.700 0.029 0.000 1.006 77 E N 0.995 121.201 120.200 0.009 0.000 2.415 77 E HA -0.048 4.303 4.350 0.001 0.000 0.262 77 E C 0.450 177.008 176.600 -0.070 0.000 1.038 77 E CA -0.118 56.238 56.400 -0.074 0.000 0.921 77 E CB -0.008 29.554 29.700 -0.231 0.000 0.950 77 E HN 0.621 nan 8.360 nan 0.000 0.438 78 H N 0.482 119.351 119.070 -0.336 0.000 3.535 78 H HA 0.277 4.834 4.556 0.001 0.000 0.260 78 H C -0.521 174.551 175.328 -0.426 0.000 1.173 78 H CA -0.565 55.354 56.048 -0.215 0.000 1.168 78 H CB 0.296 30.066 29.762 0.014 0.000 1.568 78 H HN 0.286 nan 8.280 nan 0.000 0.602 79 K N 1.439 121.191 120.400 -1.080 0.000 2.267 79 K HA 0.394 4.715 4.320 0.001 0.000 0.282 79 K C -1.439 174.546 176.600 -1.024 0.000 1.078 79 K CA -0.277 55.538 56.287 -0.787 0.000 0.903 79 K CB 0.848 32.992 32.500 -0.594 0.000 1.111 79 K HN -0.027 nan 8.250 nan 0.000 0.475 80 F N 0.469 120.212 119.950 -0.345 0.000 2.563 80 F HA 0.256 4.784 4.527 0.002 0.000 0.316 80 F C 1.263 176.768 175.800 -0.492 0.000 1.076 80 F CA -0.829 56.792 58.000 -0.632 0.000 0.921 80 F CB 1.928 40.207 39.000 -1.203 0.000 1.209 80 F HN 0.471 nan 8.300 nan 0.000 0.462 81 E N 1.154 121.242 120.200 -0.187 0.000 2.190 81 E HA 0.320 4.671 4.350 0.001 0.000 0.191 81 E C 0.761 177.334 176.600 -0.044 0.000 0.978 81 E CA 0.347 56.715 56.400 -0.053 0.000 0.839 81 E CB 0.551 30.235 29.700 -0.027 0.000 0.787 81 E HN 0.819 nan 8.360 nan 0.000 0.473 82 G N -0.202 108.429 108.800 -0.281 0.000 2.430 82 G HA2 0.103 4.063 3.960 0.001 0.000 0.300 82 G HA3 0.103 4.063 3.960 0.001 0.000 0.300 82 G C -0.128 174.629 174.900 -0.239 0.000 1.330 82 G CA -0.773 44.237 45.100 -0.149 0.000 0.813 82 G HN 0.026 nan 8.290 nan 0.000 0.487 83 L N 0.077 121.330 121.223 0.050 0.000 2.042 83 L HA -0.083 4.258 4.340 0.001 0.000 0.210 83 L C 2.934 179.888 176.870 0.139 0.000 1.076 83 L CA 2.632 57.553 54.840 0.135 0.000 0.749 83 L CB -0.486 41.689 42.059 0.194 0.000 0.893 83 L HN 0.722 nan 8.230 nan 0.000 0.432 84 T N -0.989 113.612 114.554 0.079 0.000 2.746 84 T HA -0.285 4.066 4.350 0.001 0.000 0.267 84 T C 1.727 176.471 174.700 0.075 0.000 1.039 84 T CA 1.605 63.752 62.100 0.079 0.000 1.142 84 T CB -0.179 68.713 68.868 0.040 0.000 0.866 84 T HN 0.409 nan 8.240 nan 0.000 0.444 85 Q N 0.224 120.024 119.800 0.001 0.000 2.124 85 Q HA -0.063 4.278 4.340 0.001 0.000 0.202 85 Q C 2.330 178.294 176.000 -0.060 0.000 0.977 85 Q CA 1.145 56.935 55.803 -0.022 0.000 0.850 85 Q CB -0.263 28.444 28.738 -0.051 0.000 0.901 85 Q HN 0.536 nan 8.270 nan 0.000 0.429 86 I N -0.099 120.362 120.570 -0.182 0.000 2.179 86 I HA -0.280 3.891 4.170 0.001 0.000 0.242 86 I C 1.762 177.738 176.117 -0.236 0.000 1.088 86 I CA 1.259 62.329 61.300 -0.384 0.000 1.357 86 I CB -0.230 37.426 38.000 -0.574 0.000 1.051 86 I HN 0.196 nan 8.210 nan 0.000 0.409 87 F N 0.736 120.686 119.950 -0.001 0.000 2.325 87 F HA -0.148 4.379 4.527 0.001 0.000 0.299 87 F C 2.643 178.533 175.800 0.151 0.000 1.090 87 F CA 1.044 59.122 58.000 0.130 0.000 1.392 87 F CB -0.384 38.681 39.000 0.108 0.000 1.053 87 F HN 0.072 nan 8.300 nan 0.000 0.521 88 Q N 0.271 120.206 119.800 0.225 0.000 2.050 88 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 88 Q C 2.123 178.206 176.000 0.138 0.000 0.980 88 Q CA 1.472 57.388 55.803 0.189 0.000 0.840 88 Q CB -0.223 28.584 28.738 0.116 0.000 0.898 88 Q HN 0.394 nan 8.270 nan 0.000 0.424 89 K N 0.356 120.788 120.400 0.054 0.000 2.057 89 K HA -0.108 4.213 4.320 0.001 0.000 0.207 89 K C 2.116 178.710 176.600 -0.010 0.000 1.049 89 K CA 1.097 57.388 56.287 0.006 0.000 0.931 89 K CB -0.158 32.330 32.500 -0.021 0.000 0.714 89 K HN 0.135 nan 8.250 nan 0.000 0.440 90 A N 0.740 123.536 122.820 -0.041 0.000 1.877 90 A HA -0.213 4.108 4.320 0.001 0.000 0.216 90 A C 2.079 179.653 177.584 -0.016 0.000 1.186 90 A CA 1.386 53.366 52.037 -0.094 0.000 0.620 90 A CB -0.774 18.143 19.000 -0.139 0.000 0.822 90 A HN 0.409 nan 8.150 nan 0.000 0.443 91 Y N 0.936 121.248 120.300 0.021 0.000 2.181 91 Y HA -0.155 4.396 4.550 0.001 0.000 0.288 91 Y C 2.161 178.091 175.900 0.050 0.000 1.146 91 Y CA 1.962 60.108 58.100 0.077 0.000 1.164 91 Y CB -0.527 38.034 38.460 0.167 0.000 0.982 91 Y HN 0.501 nan 8.280 nan 0.000 0.515 92 E N -1.437 118.724 120.200 -0.065 0.000 2.110 92 E HA -0.278 4.073 4.350 0.001 0.000 0.193 92 E C 1.969 178.535 176.600 -0.057 0.000 0.988 92 E CA 1.298 57.613 56.400 -0.142 0.000 0.804 92 E CB -0.317 29.350 29.700 -0.055 0.000 0.745 92 E HN 0.616 nan 8.360 nan 0.000 0.458 93 H N 1.062 120.079 119.070 -0.090 0.000 2.321 93 H HA -0.079 4.478 4.556 0.001 0.000 0.300 93 H C 1.906 177.235 175.328 0.001 0.000 1.087 93 H CA 1.575 57.595 56.048 -0.047 0.000 1.319 93 H CB 0.256 29.953 29.762 -0.108 0.000 1.379 93 H HN 0.008 nan 8.280 nan 0.000 0.501 94 E N 0.566 120.741 120.200 -0.042 0.000 2.153 94 E HA -0.173 4.178 4.350 0.001 0.000 0.194 94 E C 2.241 178.780 176.600 -0.101 0.000 0.988 94 E CA 0.902 57.268 56.400 -0.057 0.000 0.811 94 E CB -0.154 29.563 29.700 0.029 0.000 0.746 94 E HN 0.700 nan 8.360 nan 0.000 0.466 95 Q N -0.195 119.514 119.800 -0.152 0.000 2.061 95 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 95 Q C 2.302 178.230 176.000 -0.119 0.000 0.984 95 Q CA 1.386 57.089 55.803 -0.168 0.000 0.846 95 Q CB -0.333 28.239 28.738 -0.276 0.000 0.902 95 Q HN 0.493 nan 8.270 nan 0.000 0.421 96 H N 0.425 119.378 119.070 -0.195 0.000 2.389 96 H HA -0.092 4.465 4.556 0.001 0.000 0.299 96 H C 1.909 177.122 175.328 -0.191 0.000 1.081 96 H CA 0.993 56.936 56.048 -0.175 0.000 1.345 96 H CB 0.294 29.955 29.762 -0.168 0.000 1.393 96 H HN 0.160 nan 8.280 nan 0.000 0.520 97 I N 0.863 121.222 120.570 -0.353 0.000 2.226 97 I HA -0.206 3.965 4.170 0.001 0.000 0.245 97 I C 2.572 178.505 176.117 -0.307 0.000 1.100 97 I CA 0.817 61.907 61.300 -0.350 0.000 1.374 97 I CB -1.181 36.677 38.000 -0.237 0.000 1.057 97 I HN 0.210 nan 8.210 nan 0.000 0.413 98 S N 0.172 115.731 115.700 -0.234 0.000 2.368 98 S HA -0.220 4.251 4.470 0.001 0.000 0.225 98 S C 1.943 176.418 174.600 -0.207 0.000 1.030 98 S CA 1.286 59.363 58.200 -0.205 0.000 0.999 98 S CB -0.223 62.910 63.200 -0.112 0.000 0.844 98 S HN 0.472 nan 8.310 nan 0.000 0.459 99 E N 1.114 121.193 120.200 -0.202 0.000 2.077 99 E HA -0.166 4.184 4.350 0.001 0.000 0.193 99 E C 2.255 178.733 176.600 -0.203 0.000 0.989 99 E CA 1.432 57.727 56.400 -0.174 0.000 0.800 99 E CB -0.154 29.460 29.700 -0.144 0.000 0.746 99 E HN 0.598 nan 8.360 nan 0.000 0.452 100 S N 0.443 115.961 115.700 -0.304 0.000 2.382 100 S HA -0.165 4.306 4.470 0.001 0.000 0.228 100 S C 2.069 176.559 174.600 -0.183 0.000 1.027 100 S CA 1.147 59.193 58.200 -0.257 0.000 0.991 100 S CB -0.577 62.420 63.200 -0.337 0.000 0.823 100 S HN 0.319 nan 8.310 nan 0.000 0.469 101 I N 2.354 122.784 120.570 -0.233 0.000 2.179 101 I HA -0.177 3.994 4.170 0.001 0.000 0.242 101 I C 2.504 178.506 176.117 -0.192 0.000 1.088 101 I CA 1.234 62.383 61.300 -0.251 0.000 1.357 101 I CB -0.679 37.040 38.000 -0.468 0.000 1.051 101 I HN 0.297 nan 8.210 nan 0.000 0.409 102 N N 1.182 119.777 118.700 -0.174 0.000 2.094 102 N HA -0.246 4.495 4.740 0.001 0.000 0.191 102 N C 1.641 177.112 175.510 -0.064 0.000 1.023 102 N CA 1.617 54.597 53.050 -0.116 0.000 0.857 102 N CB -0.816 37.614 38.487 -0.097 0.000 1.013 102 N HN 0.353 nan 8.380 nan 0.000 0.426 103 N N 1.052 119.715 118.700 -0.062 0.000 2.069 103 N HA -0.070 4.671 4.740 0.001 0.000 0.191 103 N C 1.662 177.183 175.510 0.018 0.000 1.031 103 N CA 1.043 54.081 53.050 -0.020 0.000 0.852 103 N CB -0.225 38.239 38.487 -0.039 0.000 1.018 103 N HN 0.277 nan 8.380 nan 0.000 0.423 104 I N -0.662 119.904 120.570 -0.008 0.000 2.202 104 I HA -0.200 3.971 4.170 0.001 0.000 0.242 104 I C 2.047 178.198 176.117 0.056 0.000 1.091 104 I CA 0.653 61.970 61.300 0.029 0.000 1.368 104 I CB -0.357 37.649 38.000 0.010 0.000 1.058 104 I HN -0.004 nan 8.210 nan 0.000 0.410 105 V N 1.059 120.970 119.914 -0.006 0.000 2.332 105 V HA -0.334 3.787 4.120 0.001 0.000 0.248 105 V C 2.218 178.385 176.094 0.121 0.000 1.055 105 V CA 2.412 64.718 62.300 0.009 0.000 1.038 105 V CB -0.714 31.036 31.823 -0.122 0.000 0.651 105 V HN 0.473 nan 8.190 nan 0.000 0.450 106 D N -0.945 119.504 120.400 0.082 0.000 2.117 106 D HA -0.236 4.405 4.640 0.001 0.000 0.197 106 D C 2.206 178.549 176.300 0.071 0.000 0.987 106 D CA 1.402 55.449 54.000 0.079 0.000 0.829 106 D CB -0.226 40.604 40.800 0.051 0.000 0.961 106 D HN 0.526 nan 8.370 nan 0.000 0.460 107 H N -0.304 118.778 119.070 0.019 0.000 2.387 107 H HA -0.045 4.512 4.556 0.001 0.000 0.299 107 H C 1.902 177.236 175.328 0.012 0.000 1.090 107 H CA 1.488 57.544 56.048 0.013 0.000 1.332 107 H CB -0.075 29.694 29.762 0.011 0.000 1.386 107 H HN 0.238 nan 8.280 nan 0.000 0.516 108 A N 1.130 124.022 122.820 0.121 0.000 1.908 108 A HA -0.160 4.161 4.320 0.001 0.000 0.218 108 A C 2.705 180.228 177.584 -0.102 0.000 1.181 108 A CA 1.591 53.662 52.037 0.057 0.000 0.627 108 A CB -0.814 18.272 19.000 0.144 0.000 0.818 108 A HN 0.424 nan 8.150 nan 0.000 0.445 109 I N -0.440 120.095 120.570 -0.058 0.000 2.179 109 I HA -0.253 3.918 4.170 0.001 0.000 0.242 109 I C 2.275 178.309 176.117 -0.138 0.000 1.088 109 I CA 1.320 62.540 61.300 -0.134 0.000 1.357 109 I CB -0.258 37.730 38.000 -0.019 0.000 1.051 109 I HN 0.190 nan 8.210 nan 0.000 0.409 110 K N 0.524 120.830 120.400 -0.156 0.000 2.103 110 K HA -0.093 4.227 4.320 0.001 0.000 0.207 110 K C 2.022 178.500 176.600 -0.205 0.000 1.048 110 K CA 1.381 57.551 56.287 -0.196 0.000 0.930 110 K CB -0.550 31.768 32.500 -0.304 0.000 0.716 110 K HN 0.254 nan 8.250 nan 0.000 0.444 111 S N 0.512 116.070 115.700 -0.236 0.000 2.558 111 S HA 0.072 4.543 4.470 0.001 0.000 0.217 111 S C 0.162 174.703 174.600 -0.097 0.000 0.975 111 S CA -0.049 58.061 58.200 -0.150 0.000 0.912 111 S CB 0.087 63.232 63.200 -0.092 0.000 0.776 111 S HN 0.252 nan 8.310 nan 0.000 0.526 112 K N 1.129 121.442 120.400 -0.144 0.000 3.088 112 K HA -0.179 4.142 4.320 0.001 0.000 0.273 112 K C -0.769 175.738 176.600 -0.156 0.000 1.111 112 K CA 0.716 56.923 56.287 -0.133 0.000 0.803 112 K CB -1.276 31.237 32.500 0.022 0.000 1.226 112 K HN 0.250 nan 8.250 nan 0.000 0.485 113 D N 0.561 120.838 120.400 -0.206 0.000 2.522 113 D HA 0.063 4.704 4.640 0.001 0.000 0.218 113 D C 0.838 177.085 176.300 -0.087 0.000 1.149 113 D CA -0.113 53.849 54.000 -0.064 0.000 0.981 113 D CB 0.271 41.091 40.800 0.033 0.000 1.041 113 D HN 0.210 nan 8.370 nan 0.000 0.518 114 H N 1.549 120.691 119.070 0.119 0.000 2.548 114 H HA 0.090 4.647 4.556 0.001 0.000 0.268 114 H C 1.708 177.167 175.328 0.219 0.000 0.975 114 H CA 0.768 56.906 56.048 0.149 0.000 1.195 114 H CB 0.486 30.268 29.762 0.034 0.000 1.397 114 H HN 0.476 nan 8.280 nan 0.000 0.572 115 A N 0.654 123.642 122.820 0.280 0.000 1.877 115 A HA -0.150 4.171 4.320 0.001 0.000 0.216 115 A C 2.532 180.329 177.584 0.354 0.000 1.186 115 A CA 2.030 54.247 52.037 0.299 0.000 0.620 115 A CB -0.776 18.382 19.000 0.264 0.000 0.822 115 A HN 0.300 nan 8.150 nan 0.000 0.443 116 T N -0.990 113.769 114.554 0.341 0.000 2.777 116 T HA -0.085 4.266 4.350 0.001 0.000 0.266 116 T C 1.604 176.416 174.700 0.187 0.000 1.040 116 T CA 1.387 63.660 62.100 0.290 0.000 1.141 116 T CB -0.390 68.654 68.868 0.294 0.000 0.868 116 T HN 0.461 nan 8.240 nan 0.000 0.444 117 F N 2.866 122.859 119.950 0.071 0.000 2.069 117 F HA -0.173 4.355 4.527 0.001 0.000 0.298 117 F C 2.406 178.234 175.800 0.046 0.000 1.113 117 F CA 1.525 59.549 58.000 0.040 0.000 1.214 117 F CB -0.334 38.708 39.000 0.071 0.000 0.978 117 F HN 0.092 nan 8.300 nan 0.000 0.474 118 N N 0.254 119.177 118.700 0.372 0.000 2.104 118 N HA -0.287 4.454 4.740 0.001 0.000 0.190 118 N C 2.165 177.723 175.510 0.080 0.000 1.024 118 N CA 1.811 55.009 53.050 0.247 0.000 0.853 118 N CB -0.664 37.996 38.487 0.288 0.000 1.008 118 N HN 0.476 nan 8.380 nan 0.000 0.424 119 F N 1.618 121.529 119.950 -0.066 0.000 2.126 119 F HA -0.072 4.455 4.527 0.001 0.000 0.299 119 F C 2.090 177.740 175.800 -0.250 0.000 1.096 119 F CA 1.051 58.944 58.000 -0.177 0.000 1.255 119 F CB -0.220 38.385 39.000 -0.658 0.000 0.997 119 F HN -0.005 nan 8.300 nan 0.000 0.479 120 L N 0.350 121.219 121.223 -0.591 0.000 2.465 120 L HA -0.147 4.194 4.340 0.001 0.000 0.224 120 L C 2.333 178.719 176.870 -0.807 0.000 1.145 120 L CA 0.139 54.499 54.840 -0.800 0.000 0.834 120 L CB -0.644 41.140 42.059 -0.459 0.000 0.944 120 L HN 0.215 nan 8.230 nan 0.000 0.451 121 Q N 0.268 119.714 119.800 -0.590 0.000 2.061 121 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 121 Q C 2.064 177.862 176.000 -0.337 0.000 0.984 121 Q CA 2.013 57.567 55.803 -0.414 0.000 0.846 121 Q CB -0.626 27.980 28.738 -0.220 0.000 0.902 121 Q HN 0.764 nan 8.270 nan 0.000 0.421 122 W N -0.245 120.905 121.300 -0.250 0.000 2.350 122 W HA -0.221 4.440 4.660 0.002 0.000 0.289 122 W C 1.683 178.109 176.519 -0.156 0.000 1.215 122 W CA 0.923 58.156 57.345 -0.186 0.000 1.236 122 W CB -1.246 28.095 29.460 -0.197 0.000 1.130 122 W HN 0.108 nan 8.180 nan 0.000 0.541 123 Y N 2.259 121.663 120.300 -1.492 0.000 2.243 123 Y HA -0.104 4.447 4.550 0.001 0.000 0.293 123 Y C 2.692 178.167 175.900 -0.708 0.000 1.124 123 Y CA 1.684 58.895 58.100 -1.481 0.000 1.159 123 Y CB -0.966 36.366 38.460 -1.880 0.000 1.008 123 Y HN -0.181 nan 8.280 nan 0.000 0.527 124 V N 0.582 120.136 119.914 -0.601 0.000 2.332 124 V HA -0.344 3.777 4.120 0.001 0.000 0.248 124 V C 2.699 178.642 176.094 -0.252 0.000 1.055 124 V CA 1.917 63.953 62.300 -0.439 0.000 1.038 124 V CB -1.683 29.915 31.823 -0.376 0.000 0.651 124 V HN 0.491 nan 8.190 nan 0.000 0.450 125 A N -0.348 122.364 122.820 -0.179 0.000 1.858 125 A HA -0.241 4.079 4.320 0.001 0.000 0.216 125 A C 2.200 179.800 177.584 0.027 0.000 1.190 125 A CA 1.898 53.912 52.037 -0.039 0.000 0.617 125 A CB -0.549 18.451 19.000 0.000 0.000 0.827 125 A HN 0.602 nan 8.150 nan 0.000 0.443 126 E N -1.080 119.132 120.200 0.021 0.000 2.110 126 E HA -0.255 4.096 4.350 0.001 0.000 0.193 126 E C 2.249 178.890 176.600 0.068 0.000 0.988 126 E CA 1.376 57.834 56.400 0.096 0.000 0.804 126 E CB -0.112 29.706 29.700 0.196 0.000 0.745 126 E HN 0.667 nan 8.360 nan 0.000 0.458 127 Q N 0.319 120.069 119.800 -0.082 0.000 2.119 127 Q HA -0.211 4.130 4.340 0.001 0.000 0.201 127 Q C 1.858 177.874 176.000 0.027 0.000 0.972 127 Q CA 1.835 57.592 55.803 -0.076 0.000 0.847 127 Q CB -0.305 28.234 28.738 -0.332 0.000 0.903 127 Q HN 0.373 nan 8.270 nan 0.000 0.433 128 H N 0.192 119.227 119.070 -0.058 0.000 2.321 128 H HA -0.069 4.488 4.556 0.001 0.000 0.300 128 H C 1.858 177.222 175.328 0.059 0.000 1.087 128 H CA 2.097 58.142 56.048 -0.006 0.000 1.319 128 H CB -0.093 29.651 29.762 -0.031 0.000 1.379 128 H HN 0.502 nan 8.280 nan 0.000 0.501 129 E N 0.194 120.410 120.200 0.026 0.000 2.097 129 E HA -0.251 4.100 4.350 0.001 0.000 0.196 129 E C 1.978 178.608 176.600 0.051 0.000 1.000 129 E CA 1.677 58.086 56.400 0.016 0.000 0.804 129 E CB -0.019 29.736 29.700 0.091 0.000 0.740 129 E HN 0.711 nan 8.360 nan 0.000 0.454 130 E N 0.205 120.489 120.200 0.141 0.000 2.047 130 E HA -0.208 4.143 4.350 0.001 0.000 0.191 130 E C 2.120 178.916 176.600 0.327 0.000 0.987 130 E CA 1.119 57.685 56.400 0.278 0.000 0.799 130 E CB -0.084 29.858 29.700 0.405 0.000 0.752 130 E HN 0.324 nan 8.360 nan 0.000 0.449 131 E N 0.601 120.922 120.200 0.202 0.000 2.077 131 E HA -0.181 4.170 4.350 0.001 0.000 0.193 131 E C 2.109 178.832 176.600 0.204 0.000 0.989 131 E CA 1.023 57.569 56.400 0.243 0.000 0.800 131 E CB 0.186 29.967 29.700 0.135 0.000 0.746 131 E HN 0.041 nan 8.360 nan 0.000 0.452 132 V N 1.270 121.173 119.914 -0.018 0.000 2.287 132 V HA -0.269 3.852 4.120 0.001 0.000 0.248 132 V C 2.456 178.539 176.094 -0.018 0.000 1.053 132 V CA 1.608 63.866 62.300 -0.070 0.000 1.027 132 V CB -0.544 31.167 31.823 -0.187 0.000 0.646 132 V HN 0.339 nan 8.190 nan 0.000 0.447 133 L N -0.544 120.690 121.223 0.019 0.000 2.012 133 L HA -0.150 4.190 4.340 0.001 0.000 0.210 133 L C 2.158 178.970 176.870 -0.096 0.000 1.073 133 L CA 2.082 56.897 54.840 -0.042 0.000 0.748 133 L CB -0.720 41.327 42.059 -0.020 0.000 0.891 133 L HN 0.257 nan 8.230 nan 0.000 0.431 134 F N -0.163 119.824 119.950 0.061 0.000 2.186 134 F HA -0.174 4.354 4.527 0.002 0.000 0.299 134 F C 2.537 178.259 175.800 -0.131 0.000 1.090 134 F CA 1.598 59.661 58.000 0.105 0.000 1.307 134 F CB -0.488 38.668 39.000 0.260 0.000 1.019 134 F HN 0.066 nan 8.300 nan 0.000 0.489 135 K N 0.730 121.025 120.400 -0.174 0.000 2.057 135 K HA -0.202 4.119 4.320 0.001 0.000 0.207 135 K C 1.458 177.878 176.600 -0.300 0.000 1.049 135 K CA 1.991 57.931 56.287 -0.579 0.000 0.931 135 K CB -0.538 31.681 32.500 -0.469 0.000 0.714 135 K HN 0.165 nan 8.250 nan 0.000 0.440 136 D N 0.770 121.060 120.400 -0.183 0.000 2.117 136 D HA -0.106 4.535 4.640 0.001 0.000 0.197 136 D C 2.108 178.303 176.300 -0.176 0.000 0.987 136 D CA 1.070 54.981 54.000 -0.149 0.000 0.829 136 D CB -0.157 40.583 40.800 -0.100 0.000 0.961 136 D HN 0.291 nan 8.370 nan 0.000 0.460 137 I N 0.621 121.052 120.570 -0.232 0.000 2.202 137 I HA -0.196 3.975 4.170 0.001 0.000 0.242 137 I C 2.584 178.487 176.117 -0.356 0.000 1.091 137 I CA 0.468 61.554 61.300 -0.356 0.000 1.368 137 I CB -0.109 37.497 38.000 -0.657 0.000 1.058 137 I HN 0.022 nan 8.210 nan 0.000 0.410 138 L N 0.640 121.727 121.223 -0.226 0.000 2.013 138 L HA -0.302 4.039 4.340 0.001 0.000 0.212 138 L C 2.173 178.947 176.870 -0.159 0.000 1.073 138 L CA 1.905 56.665 54.840 -0.133 0.000 0.753 138 L CB -0.532 41.493 42.059 -0.057 0.000 0.890 138 L HN 0.304 nan 8.230 nan 0.000 0.432 139 D N -0.222 120.069 120.400 -0.181 0.000 2.123 139 D HA -0.229 4.412 4.640 0.001 0.000 0.196 139 D C 2.115 178.303 176.300 -0.187 0.000 0.992 139 D CA 1.212 55.116 54.000 -0.160 0.000 0.833 139 D CB 0.086 40.794 40.800 -0.153 0.000 0.954 139 D HN 0.083 nan 8.370 nan 0.000 0.455 140 K N 0.344 120.595 120.400 -0.248 0.000 2.062 140 K HA 0.069 4.390 4.320 0.001 0.000 0.205 140 K C 2.102 178.519 176.600 -0.306 0.000 1.051 140 K CA 0.452 56.531 56.287 -0.345 0.000 0.941 140 K CB -0.360 31.811 32.500 -0.549 0.000 0.719 140 K HN 0.127 nan 8.250 nan 0.000 0.440 141 I N 0.952 121.359 120.570 -0.273 0.000 2.208 141 I HA -0.275 3.896 4.170 0.001 0.000 0.245 141 I C 2.037 178.070 176.117 -0.140 0.000 1.097 141 I CA 1.330 62.505 61.300 -0.209 0.000 1.363 141 I CB -0.205 37.671 38.000 -0.207 0.000 1.051 141 I HN 0.242 nan 8.210 nan 0.000 0.413 142 E N 0.359 120.484 120.200 -0.124 0.000 2.107 142 E HA -0.203 4.148 4.350 0.001 0.000 0.191 142 E C 2.140 178.684 176.600 -0.093 0.000 0.982 142 E CA 0.994 57.343 56.400 -0.085 0.000 0.809 142 E CB -0.181 29.479 29.700 -0.066 0.000 0.756 142 E HN 0.350 nan 8.360 nan 0.000 0.459 143 L N 1.083 122.232 121.223 -0.124 0.000 2.017 143 L HA -0.130 4.211 4.340 0.001 0.000 0.208 143 L C 2.186 178.985 176.870 -0.118 0.000 1.073 143 L CA 1.389 56.155 54.840 -0.122 0.000 0.745 143 L CB -0.336 41.631 42.059 -0.154 0.000 0.894 143 L HN 0.014 nan 8.230 nan 0.000 0.432 144 I N -0.326 120.157 120.570 -0.144 0.000 2.179 144 I HA -0.018 4.153 4.170 0.001 0.000 0.242 144 I C 1.483 177.549 176.117 -0.085 0.000 1.088 144 I CA 0.829 62.056 61.300 -0.122 0.000 1.357 144 I CB -1.019 36.897 38.000 -0.141 0.000 1.051 144 I HN 0.514 nan 8.210 nan 0.000 0.409 145 G N 1.401 110.156 108.800 -0.076 0.000 2.782 145 G HA2 -0.272 3.689 3.960 0.001 0.000 0.228 145 G HA3 -0.272 3.689 3.960 0.001 0.000 0.228 145 G C 0.150 175.028 174.900 -0.038 0.000 1.372 145 G CA 0.123 45.192 45.100 -0.052 0.000 0.862 145 G HN 0.545 nan 8.290 nan 0.000 0.547 146 N N -0.335 118.351 118.700 -0.024 0.000 2.204 146 N HA 0.092 4.832 4.740 0.001 0.000 0.219 146 N C 0.295 175.794 175.510 -0.018 0.000 1.151 146 N CA 0.030 53.077 53.050 -0.005 0.000 0.867 146 N CB 1.055 39.552 38.487 0.017 0.000 1.043 146 N HN 0.743 nan 8.380 nan 0.000 0.516 147 E N 2.073 122.245 120.200 -0.046 0.000 2.422 147 E HA -0.052 4.299 4.350 0.001 0.000 0.260 147 E C -0.112 176.414 176.600 -0.123 0.000 1.108 147 E CA -0.305 56.053 56.400 -0.072 0.000 0.943 147 E CB 0.294 29.943 29.700 -0.086 0.000 0.961 147 E HN 0.431 nan 8.360 nan 0.000 0.443 148 N N 3.720 122.339 118.700 -0.136 0.000 1.417 148 N HA -0.322 4.419 4.740 0.001 0.000 0.375 148 N C 0.207 175.429 175.510 -0.480 0.000 1.210 148 N CA 0.799 53.726 53.050 -0.205 0.000 0.781 148 N CB -0.250 38.118 38.487 -0.197 0.000 0.996 148 N HN 0.901 nan 8.380 nan 0.000 0.535 149 H N -1.031 118.070 119.070 0.053 0.000 2.971 149 H HA -0.246 4.311 4.556 0.002 0.000 0.281 149 H C 1.092 176.495 175.328 0.125 0.000 1.131 149 H CA 0.983 57.090 56.048 0.099 0.000 1.166 149 H CB -1.804 28.012 29.762 0.089 0.000 1.311 149 H HN 0.759 nan 8.280 nan 0.000 0.349 150 G N 1.353 110.162 108.800 0.014 0.000 2.418 150 G HA2 -0.111 3.850 3.960 0.001 0.000 0.217 150 G HA3 -0.111 3.850 3.960 0.001 0.000 0.217 150 G C 1.874 176.807 174.900 0.056 0.000 1.158 150 G CA 0.865 45.975 45.100 0.017 0.000 0.771 150 G HN 0.401 nan 8.290 nan 0.000 0.545 151 L N -0.856 120.420 121.223 0.089 0.000 2.046 151 L HA -0.093 4.248 4.340 0.001 0.000 0.208 151 L C 2.592 179.541 176.870 0.132 0.000 1.077 151 L CA 1.431 56.332 54.840 0.101 0.000 0.747 151 L CB -0.369 41.766 42.059 0.126 0.000 0.896 151 L HN 0.369 nan 8.230 nan 0.000 0.432 152 Y N 0.645 120.987 120.300 0.070 0.000 2.128 152 Y HA -0.277 4.274 4.550 0.001 0.000 0.284 152 Y C 2.317 178.250 175.900 0.055 0.000 1.154 152 Y CA 1.614 59.754 58.100 0.066 0.000 1.149 152 Y CB -0.364 38.144 38.460 0.080 0.000 0.976 152 Y HN 0.020 nan 8.280 nan 0.000 0.505 153 L N -0.252 120.932 121.223 -0.066 0.000 2.046 153 L HA -0.225 4.116 4.340 0.001 0.000 0.208 153 L C 2.808 179.586 176.870 -0.153 0.000 1.077 153 L CA 1.219 55.957 54.840 -0.170 0.000 0.747 153 L CB -1.113 40.944 42.059 -0.004 0.000 0.896 153 L HN 0.357 nan 8.230 nan 0.000 0.432 154 A N -0.033 122.728 122.820 -0.099 0.000 1.902 154 A HA -0.289 4.032 4.320 0.001 0.000 0.217 154 A C 1.972 179.502 177.584 -0.089 0.000 1.181 154 A CA 2.161 54.136 52.037 -0.102 0.000 0.623 154 A CB -0.666 18.271 19.000 -0.104 0.000 0.818 154 A HN 0.422 nan 8.150 nan 0.000 0.443 155 D N -1.230 119.117 120.400 -0.088 0.000 2.144 155 D HA -0.145 4.496 4.640 0.001 0.000 0.199 155 D C 2.111 178.333 176.300 -0.130 0.000 0.984 155 D CA 1.215 55.169 54.000 -0.077 0.000 0.834 155 D CB -0.023 40.771 40.800 -0.009 0.000 0.955 155 D HN 0.298 nan 8.370 nan 0.000 0.465 156 Q N -0.841 118.814 119.800 -0.241 0.000 2.119 156 Q HA -0.169 4.171 4.340 0.001 0.000 0.201 156 Q C 1.915 177.833 176.000 -0.137 0.000 0.972 156 Q CA 0.866 56.524 55.803 -0.241 0.000 0.847 156 Q CB -0.618 27.867 28.738 -0.421 0.000 0.903 156 Q HN 0.534 nan 8.270 nan 0.000 0.433 157 Y N 0.926 121.088 120.300 -0.229 0.000 2.145 157 Y HA -0.204 4.347 4.550 0.002 0.000 0.286 157 Y C 2.153 177.916 175.900 -0.229 0.000 1.145 157 Y CA 1.251 59.225 58.100 -0.210 0.000 1.148 157 Y CB -0.122 38.204 38.460 -0.222 0.000 0.981 157 Y HN -0.140 nan 8.280 nan 0.000 0.507 158 V N 0.701 120.474 119.914 -0.236 0.000 2.515 158 V HA -0.262 3.859 4.120 0.001 0.000 0.250 158 V C 2.377 178.323 176.094 -0.247 0.000 1.058 158 V CA 2.090 64.165 62.300 -0.375 0.000 1.064 158 V CB -0.672 30.942 31.823 -0.348 0.000 0.675 158 V HN 0.310 nan 8.190 nan 0.000 0.461 159 K N 0.519 120.829 120.400 -0.149 0.000 2.032 159 K HA -0.176 4.145 4.320 0.001 0.000 0.209 159 K C 2.211 178.752 176.600 -0.098 0.000 1.048 159 K CA 1.747 57.988 56.287 -0.076 0.000 0.927 159 K CB -0.661 31.802 32.500 -0.061 0.000 0.712 159 K HN 0.494 nan 8.250 nan 0.000 0.441 160 G N 1.380 110.075 108.800 -0.175 0.000 2.440 160 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 160 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 160 G C 1.507 176.291 174.900 -0.194 0.000 1.154 160 G CA 1.079 46.069 45.100 -0.183 0.000 0.767 160 G HN 0.276 nan 8.290 nan 0.000 0.552 161 I N 1.296 121.688 120.570 -0.296 0.000 2.179 161 I HA -0.178 3.993 4.170 0.001 0.000 0.242 161 I C 3.343 179.451 176.117 -0.015 0.000 1.088 161 I CA 0.975 62.141 61.300 -0.223 0.000 1.357 161 I CB -0.351 37.418 38.000 -0.385 0.000 1.051 161 I HN 0.255 nan 8.210 nan 0.000 0.409 162 A N 1.016 123.886 122.820 0.082 0.000 1.892 162 A HA -0.260 4.061 4.320 0.001 0.000 0.218 162 A C 2.323 179.955 177.584 0.079 0.000 1.188 162 A CA 1.908 54.054 52.037 0.181 0.000 0.631 162 A CB -0.545 18.587 19.000 0.220 0.000 0.822 162 A HN 0.346 nan 8.150 nan 0.000 0.447 163 K N 0.093 120.513 120.400 0.033 0.000 2.097 163 K HA -0.111 4.210 4.320 0.001 0.000 0.205 163 K C 2.343 178.948 176.600 0.008 0.000 1.050 163 K CA 1.546 57.844 56.287 0.018 0.000 0.938 163 K CB -0.211 32.289 32.500 0.001 0.000 0.718 163 K HN 0.675 nan 8.250 nan 0.000 0.442 164 S N 0.767 116.461 115.700 -0.011 0.000 2.453 164 S HA -0.048 4.423 4.470 0.001 0.000 0.231 164 S C 1.778 176.381 174.600 0.005 0.000 1.005 164 S CA 0.480 58.672 58.200 -0.014 0.000 0.949 164 S CB -0.051 63.124 63.200 -0.041 0.000 0.774 164 S HN 0.230 nan 8.310 nan 0.000 0.510 165 R N 1.499 122.012 120.500 0.023 0.000 2.246 165 R HA 0.199 4.540 4.340 0.001 0.000 0.199 165 R C 0.980 177.301 176.300 0.035 0.000 0.984 165 R CA 0.480 56.601 56.100 0.035 0.000 1.015 165 R CB 0.036 30.370 30.300 0.056 0.000 0.930 165 R HN 0.647 nan 8.270 nan 0.000 0.475 1002 Q N 0.337 119.967 119.800 -0.284 0.000 2.156 1002 Q HA -0.234 4.107 4.340 0.001 0.000 0.292 1002 Q C 0.579 176.491 176.000 -0.147 0.000 1.057 1002 Q CA 0.915 56.606 55.803 -0.187 0.000 0.965 1002 Q CB -1.811 26.884 28.738 -0.073 0.000 1.351 1002 Q HN 0.261 nan 8.270 nan 0.000 0.559 1003 S N -0.238 115.212 115.700 -0.416 0.000 2.855 1003 S HA -0.278 4.192 4.470 0.001 0.000 0.444 1003 S C 0.840 175.115 174.600 -0.541 0.000 0.933 1003 S CA 1.126 59.143 58.200 -0.304 0.000 1.142 1003 S CB -1.193 61.926 63.200 -0.136 0.000 0.789 1003 S HN 0.679 nan 8.310 nan 0.000 0.487 1004 H N 2.050 121.150 119.070 0.049 0.000 2.315 1004 H HA -0.282 4.275 4.556 0.002 0.000 0.336 1004 H C 1.173 176.542 175.328 0.067 0.000 0.907 1004 H CA 1.188 57.238 56.048 0.004 0.000 1.144 1004 H CB -1.354 28.414 29.762 0.009 0.000 1.498 1004 H HN 0.865 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.087 119.070 0.029 0.000 2.539 1005 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1005 H CA 0.000 56.074 56.048 0.044 0.000 1.023 1005 H CB 0.000 29.774 29.762 0.021 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496