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 3eda_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.060 176.094 -0.057 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.830 31.823 0.011 0.000 1.184 2 L N 3.744 124.891 121.223 -0.127 0.000 2.439 2 L HA 0.539 4.825 4.340 -0.090 0.000 0.269 2 L C 1.123 177.898 176.870 -0.159 0.000 1.179 2 L CA 0.888 55.514 54.840 -0.357 0.000 0.828 2 L CB 1.393 42.767 42.059 -1.141 0.000 1.106 2 L HN 0.958 nan 8.230 nan 0.000 0.467 3 S N 1.145 116.759 115.700 -0.142 0.000 2.624 3 S HA 0.178 4.594 4.470 -0.090 0.000 0.263 3 S C 0.915 175.563 174.600 0.079 0.000 1.287 3 S CA -0.597 57.598 58.200 -0.008 0.000 0.990 3 S CB 0.732 63.919 63.200 -0.021 0.000 0.950 3 S HN 0.597 nan 8.310 nan 0.000 0.561 4 E N 1.364 121.657 120.200 0.155 0.000 2.110 4 E HA -0.079 4.217 4.350 -0.090 0.000 0.193 4 E C 2.159 178.852 176.600 0.156 0.000 0.988 4 E CA 1.471 58.001 56.400 0.217 0.000 0.804 4 E CB -1.093 28.692 29.700 0.140 0.000 0.745 4 E HN 0.896 nan 8.360 nan 0.000 0.458 5 G N 1.219 110.063 108.800 0.073 0.000 2.418 5 G HA2 -0.277 3.628 3.960 -0.090 0.000 0.217 5 G HA3 -0.277 3.628 3.960 -0.090 0.000 0.217 5 G C 1.467 176.381 174.900 0.024 0.000 1.158 5 G CA 0.753 45.879 45.100 0.044 0.000 0.771 5 G HN 0.288 nan 8.290 nan 0.000 0.545 6 E N -0.301 119.872 120.200 -0.044 0.000 2.051 6 E HA -0.161 4.135 4.350 -0.090 0.000 0.192 6 E C 2.208 178.753 176.600 -0.093 0.000 0.991 6 E CA 0.984 57.305 56.400 -0.132 0.000 0.799 6 E CB -0.235 29.301 29.700 -0.274 0.000 0.748 6 E HN 0.724 nan 8.360 nan 0.000 0.449 7 W N 1.351 122.667 121.300 0.027 0.000 2.363 7 W HA -0.194 4.409 4.660 -0.096 0.000 0.296 7 W C 2.594 179.146 176.519 0.056 0.000 1.212 7 W CA 0.830 58.196 57.345 0.034 0.000 1.260 7 W CB -0.100 29.375 29.460 0.023 0.000 1.131 7 W HN 0.171 nan 8.180 nan 0.000 0.530 8 Q N 0.534 120.497 119.800 0.272 0.000 2.096 8 Q HA -0.224 4.062 4.340 -0.090 0.000 0.204 8 Q C 2.093 178.209 176.000 0.193 0.000 0.982 8 Q CA 1.674 57.596 55.803 0.199 0.000 0.850 8 Q CB -0.411 28.401 28.738 0.123 0.000 0.901 8 Q HN 0.373 nan 8.270 nan 0.000 0.422 9 L N -0.606 120.704 121.223 0.146 0.000 2.046 9 L HA -0.186 4.100 4.340 -0.090 0.000 0.208 9 L C 2.353 179.366 176.870 0.238 0.000 1.077 9 L CA 0.723 55.656 54.840 0.154 0.000 0.747 9 L CB -0.405 41.698 42.059 0.073 0.000 0.896 9 L HN 0.142 nan 8.230 nan 0.000 0.432 10 V N 0.197 120.245 119.914 0.223 0.000 2.295 10 V HA -0.294 3.771 4.120 -0.090 0.000 0.246 10 V C 2.273 178.561 176.094 0.323 0.000 1.049 10 V CA 1.762 64.228 62.300 0.277 0.000 1.024 10 V CB -0.358 31.617 31.823 0.254 0.000 0.648 10 V HN 0.367 nan 8.190 nan 0.000 0.447 11 L N -0.962 120.446 121.223 0.309 0.000 2.395 11 L HA -0.075 4.211 4.340 -0.090 0.000 0.218 11 L C 2.430 179.446 176.870 0.243 0.000 1.130 11 L CA 1.025 56.031 54.840 0.277 0.000 0.826 11 L CB -0.650 41.538 42.059 0.215 0.000 0.941 11 L HN 0.448 nan 8.230 nan 0.000 0.451 12 H N -0.435 118.726 119.070 0.152 0.000 2.357 12 H HA -0.141 4.361 4.556 -0.091 0.000 0.301 12 H C 2.147 177.512 175.328 0.061 0.000 1.082 12 H CA 1.788 57.894 56.048 0.096 0.000 1.342 12 H CB 0.113 29.928 29.762 0.088 0.000 1.389 12 H HN 0.022 nan 8.280 nan 0.000 0.511 13 V N 0.270 120.260 119.914 0.125 0.000 2.453 13 V HA -0.173 3.893 4.120 -0.090 0.000 0.247 13 V C 2.086 178.089 176.094 -0.151 0.000 1.048 13 V CA 1.698 63.983 62.300 -0.024 0.000 1.049 13 V CB -0.537 31.387 31.823 0.169 0.000 0.672 13 V HN 0.696 nan 8.190 nan 0.000 0.457 14 W N 0.387 121.613 121.300 -0.123 0.000 2.374 14 W HA -0.162 4.446 4.660 -0.086 0.000 0.288 14 W C 2.269 178.663 176.519 -0.209 0.000 1.218 14 W CA 1.519 58.770 57.345 -0.158 0.000 1.245 14 W CB -0.211 29.209 29.460 -0.066 0.000 1.126 14 W HN 0.418 nan 8.180 nan 0.000 0.545 15 A N 0.725 123.475 122.820 -0.116 0.000 1.972 15 A HA -0.209 4.057 4.320 -0.090 0.000 0.219 15 A C 1.933 179.315 177.584 -0.336 0.000 1.169 15 A CA 1.460 53.385 52.037 -0.187 0.000 0.635 15 A CB -0.545 18.369 19.000 -0.144 0.000 0.810 15 A HN 0.082 nan 8.150 nan 0.000 0.446 16 K N -0.219 119.896 120.400 -0.474 0.000 2.148 16 K HA -0.003 4.262 4.320 -0.090 0.000 0.204 16 K C 1.878 178.109 176.600 -0.616 0.000 1.050 16 K CA 1.106 57.053 56.287 -0.567 0.000 0.942 16 K CB -0.793 31.171 32.500 -0.892 0.000 0.724 16 K HN 0.376 nan 8.250 nan 0.000 0.446 17 V N 1.869 121.267 119.914 -0.861 0.000 2.358 17 V HA -0.169 3.896 4.120 -0.090 0.000 0.246 17 V C 1.861 177.470 176.094 -0.809 0.000 1.047 17 V CA 1.544 63.134 62.300 -1.184 0.000 1.035 17 V CB -0.427 30.343 31.823 -1.756 0.000 0.658 17 V HN 0.356 nan 8.190 nan 0.000 0.452 18 E N 0.290 120.123 120.200 -0.613 0.000 2.472 18 E HA -0.055 4.240 4.350 -0.090 0.000 0.200 18 E C 2.078 178.559 176.600 -0.198 0.000 1.046 18 E CA 0.763 56.958 56.400 -0.342 0.000 0.871 18 E CB -0.153 29.417 29.700 -0.217 0.000 0.806 18 E HN 0.613 nan 8.360 nan 0.000 0.533 19 A N 1.332 124.039 122.820 -0.189 0.000 2.119 19 A HA -0.101 4.164 4.320 -0.090 0.000 0.217 19 A C 0.976 178.535 177.584 -0.041 0.000 1.153 19 A CA 0.858 52.840 52.037 -0.091 0.000 0.692 19 A CB 0.353 19.314 19.000 -0.066 0.000 0.799 19 A HN 0.083 nan 8.150 nan 0.000 0.458 20 D N -1.334 119.048 120.400 -0.029 0.000 2.978 20 D HA 0.244 4.829 4.640 -0.090 0.000 0.268 20 D C 0.662 177.012 176.300 0.084 0.000 1.252 20 D CA -0.200 53.830 54.000 0.051 0.000 0.771 20 D CB 0.119 40.985 40.800 0.110 0.000 1.361 20 D HN -0.121 nan 8.370 nan 0.000 0.558 21 V N 1.187 121.074 119.914 -0.045 0.000 2.343 21 V HA -0.179 3.887 4.120 -0.090 0.000 0.247 21 V C 2.598 178.695 176.094 0.005 0.000 1.051 21 V CA 2.280 64.529 62.300 -0.085 0.000 1.036 21 V CB -0.632 31.146 31.823 -0.075 0.000 0.654 21 V HN 0.534 nan 8.190 nan 0.000 0.451 22 A N 0.424 123.251 122.820 0.012 0.000 1.930 22 A HA -0.043 4.223 4.320 -0.090 0.000 0.217 22 A C 2.406 179.992 177.584 0.002 0.000 1.175 22 A CA 1.804 53.846 52.037 0.007 0.000 0.627 22 A CB -1.125 17.877 19.000 0.004 0.000 0.815 22 A HN 0.525 nan 8.150 nan 0.000 0.443 23 G N -1.136 107.669 108.800 0.008 0.000 2.418 23 G HA2 -0.216 3.690 3.960 -0.090 0.000 0.217 23 G HA3 -0.216 3.690 3.960 -0.090 0.000 0.217 23 G C 1.372 176.223 174.900 -0.081 0.000 1.158 23 G CA 1.271 46.340 45.100 -0.050 0.000 0.771 23 G HN 0.676 nan 8.290 nan 0.000 0.545 24 H N 0.144 119.148 119.070 -0.110 0.000 2.353 24 H HA 0.021 4.522 4.556 -0.091 0.000 0.300 24 H C 2.832 178.097 175.328 -0.105 0.000 1.090 24 H CA 1.452 57.427 56.048 -0.122 0.000 1.327 24 H CB -0.317 29.343 29.762 -0.170 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N -0.049 108.774 108.800 0.040 0.000 2.408 25 G HA2 -0.252 3.654 3.960 -0.090 0.000 0.217 25 G HA3 -0.252 3.654 3.960 -0.090 0.000 0.217 25 G C 1.453 176.306 174.900 -0.079 0.000 1.150 25 G CA 0.591 45.681 45.100 -0.017 0.000 0.776 25 G HN 0.401 nan 8.290 nan 0.000 0.542 26 Q N 0.159 119.909 119.800 -0.082 0.000 2.050 26 Q HA -0.105 4.181 4.340 -0.090 0.000 0.202 26 Q C 2.246 178.164 176.000 -0.137 0.000 0.980 26 Q CA 1.493 57.224 55.803 -0.121 0.000 0.840 26 Q CB -0.095 28.586 28.738 -0.095 0.000 0.898 26 Q HN 0.323 nan 8.270 nan 0.000 0.424 27 D N 0.458 120.788 120.400 -0.116 0.000 2.117 27 D HA -0.125 4.461 4.640 -0.090 0.000 0.197 27 D C 1.831 178.066 176.300 -0.108 0.000 0.987 27 D CA 0.988 54.921 54.000 -0.111 0.000 0.829 27 D CB -0.132 40.597 40.800 -0.119 0.000 0.961 27 D HN 0.242 nan 8.370 nan 0.000 0.460 28 I N 0.373 120.887 120.570 -0.093 0.000 2.202 28 I HA -0.205 3.910 4.170 -0.090 0.000 0.242 28 I C 2.371 178.370 176.117 -0.198 0.000 1.091 28 I CA 0.654 61.904 61.300 -0.083 0.000 1.368 28 I CB -0.096 37.889 38.000 -0.024 0.000 1.058 28 I HN -0.036 nan 8.210 nan 0.000 0.410 29 L N 0.288 121.327 121.223 -0.307 0.000 2.046 29 L HA -0.208 4.078 4.340 -0.090 0.000 0.208 29 L C 2.510 178.883 176.870 -0.830 0.000 1.077 29 L CA 1.401 55.836 54.840 -0.675 0.000 0.747 29 L CB -0.448 41.182 42.059 -0.715 0.000 0.896 29 L HN 0.225 nan 8.230 nan 0.000 0.432 30 I N -0.371 119.944 120.570 -0.424 0.000 2.226 30 I HA -0.320 3.796 4.170 -0.090 0.000 0.245 30 I C 2.847 178.866 176.117 -0.164 0.000 1.100 30 I CA 1.240 62.403 61.300 -0.228 0.000 1.374 30 I CB -0.330 37.592 38.000 -0.131 0.000 1.057 30 I HN 0.248 nan 8.210 nan 0.000 0.413 31 R N 1.035 121.438 120.500 -0.161 0.000 2.083 31 R HA -0.234 4.052 4.340 -0.090 0.000 0.237 31 R C 2.380 178.619 176.300 -0.101 0.000 1.137 31 R CA 1.657 57.681 56.100 -0.127 0.000 0.951 31 R CB -0.365 29.869 30.300 -0.109 0.000 0.851 31 R HN 0.218 nan 8.270 nan 0.000 0.434 32 L N 0.213 121.359 121.223 -0.128 0.000 2.012 32 L HA -0.161 4.125 4.340 -0.090 0.000 0.210 32 L C 1.861 178.788 176.870 0.094 0.000 1.073 32 L CA 1.827 56.655 54.840 -0.020 0.000 0.748 32 L CB -0.598 41.388 42.059 -0.120 0.000 0.891 32 L HN 0.140 nan 8.230 nan 0.000 0.431 33 F N 0.151 120.096 119.950 -0.009 0.000 2.186 33 F HA -0.103 4.368 4.527 -0.093 0.000 0.299 33 F C 2.403 178.163 175.800 -0.068 0.000 1.090 33 F CA 1.107 59.091 58.000 -0.027 0.000 1.307 33 F CB -1.060 37.901 39.000 -0.065 0.000 1.019 33 F HN 0.126 nan 8.300 nan 0.000 0.489 34 K N -0.256 120.193 120.400 0.083 0.000 2.057 34 K HA -0.068 4.198 4.320 -0.090 0.000 0.206 34 K C 2.161 178.687 176.600 -0.123 0.000 1.050 34 K CA 1.542 57.814 56.287 -0.026 0.000 0.935 34 K CB -0.335 32.132 32.500 -0.054 0.000 0.715 34 K HN 0.060 nan 8.250 nan 0.000 0.439 35 S N -0.189 115.394 115.700 -0.196 0.000 2.436 35 S HA -0.028 4.388 4.470 -0.090 0.000 0.228 35 S C 0.310 174.425 174.600 -0.807 0.000 1.014 35 S CA 0.639 58.553 58.200 -0.477 0.000 0.950 35 S CB 0.010 62.909 63.200 -0.501 0.000 0.784 35 S HN 0.310 nan 8.310 nan 0.000 0.504 36 H N -0.420 118.529 119.070 -0.201 0.000 2.651 36 H HA 0.231 4.738 4.556 -0.082 0.000 0.252 36 H C -2.540 172.720 175.328 -0.113 0.000 1.365 36 H CA -1.482 54.388 56.048 -0.297 0.000 1.539 36 H CB 1.047 30.445 29.762 -0.606 0.000 1.621 36 H HN 0.111 nan 8.280 nan 0.000 0.526 37 P HA -0.168 nan 4.420 nan 0.000 0.222 37 P C 1.735 179.057 177.300 0.036 0.000 1.147 37 P CA 0.938 64.050 63.100 0.021 0.000 0.790 37 P CB 0.424 32.117 31.700 -0.012 0.000 0.780 38 E N 0.025 120.243 120.200 0.030 0.000 2.265 38 E HA -0.180 4.116 4.350 -0.090 0.000 0.196 38 E C 1.416 178.056 176.600 0.065 0.000 0.996 38 E CA 1.996 58.434 56.400 0.063 0.000 0.832 38 E CB -1.637 28.120 29.700 0.096 0.000 0.756 38 E HN 0.326 nan 8.360 nan 0.000 0.491 39 T N -0.213 114.353 114.554 0.021 0.000 2.821 39 T HA -0.115 4.181 4.350 -0.090 0.000 0.267 39 T C 2.014 176.943 174.700 0.382 0.000 1.046 39 T CA 1.024 63.237 62.100 0.188 0.000 1.139 39 T CB -0.427 68.615 68.868 0.291 0.000 0.871 39 T HN 0.154 nan 8.240 nan 0.000 0.454 40 L N 1.710 123.030 121.223 0.162 0.000 2.131 40 L HA 0.117 4.403 4.340 -0.090 0.000 0.210 40 L C 2.462 179.358 176.870 0.043 0.000 1.092 40 L CA 1.956 56.665 54.840 -0.218 0.000 0.759 40 L CB -0.923 40.841 42.059 -0.491 0.000 0.903 40 L HN 0.302 nan 8.230 nan 0.000 0.435 41 E N -0.477 119.775 120.200 0.087 0.000 2.265 41 E HA -0.191 4.105 4.350 -0.090 0.000 0.196 41 E C 1.764 178.436 176.600 0.119 0.000 0.996 41 E CA 0.925 57.381 56.400 0.093 0.000 0.832 41 E CB -0.039 29.716 29.700 0.092 0.000 0.756 41 E HN 0.291 nan 8.360 nan 0.000 0.491 42 K N -0.289 120.210 120.400 0.166 0.000 2.432 42 K HA -0.010 4.256 4.320 -0.090 0.000 0.196 42 K C -0.367 176.158 176.600 -0.126 0.000 1.038 42 K CA 0.311 56.618 56.287 0.033 0.000 0.986 42 K CB 0.008 32.526 32.500 0.031 0.000 0.782 42 K HN 0.146 nan 8.250 nan 0.000 0.485 43 F N 1.399 121.365 119.950 0.026 0.000 2.308 43 F HA 0.144 4.617 4.527 -0.089 0.000 0.370 43 F C 1.045 176.774 175.800 -0.118 0.000 1.100 43 F CA -0.750 57.215 58.000 -0.058 0.000 1.108 43 F CB 1.194 40.221 39.000 0.045 0.000 1.293 43 F HN -0.161 nan 8.300 nan 0.000 0.478 44 D N 1.299 121.704 120.400 0.009 0.000 2.182 44 D HA -0.186 4.400 4.640 -0.090 0.000 0.201 44 D C 2.276 178.545 176.300 -0.052 0.000 0.986 44 D CA 1.145 55.136 54.000 -0.014 0.000 0.847 44 D CB -0.046 40.734 40.800 -0.032 0.000 0.942 44 D HN 0.474 nan 8.370 nan 0.000 0.467 45 R N -0.791 119.588 120.500 -0.202 0.000 2.159 45 R HA -0.122 4.164 4.340 -0.090 0.000 0.237 45 R C 0.927 176.981 176.300 -0.410 0.000 1.131 45 R CA 1.146 56.970 56.100 -0.461 0.000 0.982 45 R CB 0.002 29.769 30.300 -0.889 0.000 0.868 45 R HN 0.139 nan 8.270 nan 0.000 0.453 46 F N -0.632 119.338 119.950 0.034 0.000 2.817 46 F HA 0.193 4.664 4.527 -0.093 0.000 0.333 46 F C 1.275 176.897 175.800 -0.295 0.000 1.085 46 F CA -0.347 57.534 58.000 -0.197 0.000 1.170 46 F CB 0.259 39.050 39.000 -0.350 0.000 1.066 46 F HN -0.046 nan 8.300 nan 0.000 0.564 47 K N 1.071 121.482 120.400 0.017 0.000 2.515 47 K HA -0.145 4.121 4.320 -0.090 0.000 0.196 47 K C 1.524 178.112 176.600 -0.020 0.000 1.038 47 K CA 1.552 57.821 56.287 -0.030 0.000 0.967 47 K CB -0.804 31.703 32.500 0.013 0.000 0.780 47 K HN 0.442 nan 8.250 nan 0.000 0.483 48 H N 0.896 119.973 119.070 0.013 0.000 2.546 48 H HA 0.085 4.587 4.556 -0.090 0.000 0.277 48 H C 0.204 175.539 175.328 0.012 0.000 1.004 48 H CA -0.056 55.999 56.048 0.012 0.000 1.231 48 H CB -0.350 29.422 29.762 0.017 0.000 1.382 48 H HN 0.133 nan 8.280 nan 0.000 0.580 49 L N 2.243 123.196 121.223 -0.449 0.000 2.313 49 L HA 0.121 4.406 4.340 -0.090 0.000 0.282 49 L C 0.747 177.536 176.870 -0.135 0.000 1.092 49 L CA -0.222 54.440 54.840 -0.296 0.000 0.831 49 L CB 0.979 42.837 42.059 -0.336 0.000 1.159 49 L HN 0.025 nan 8.230 nan 0.000 0.442 50 K N 1.073 121.435 120.400 -0.063 0.000 2.402 50 K HA 0.186 4.452 4.320 -0.090 0.000 0.203 50 K C 0.478 177.060 176.600 -0.030 0.000 1.077 50 K CA 0.202 56.466 56.287 -0.038 0.000 1.051 50 K CB 1.004 33.497 32.500 -0.011 0.000 0.907 50 K HN 0.725 nan 8.250 nan 0.000 0.554 51 T N -2.910 111.627 114.554 -0.029 0.000 2.906 51 T HA 0.292 4.588 4.350 -0.090 0.000 0.295 51 T C 0.928 175.614 174.700 -0.023 0.000 1.075 51 T CA -0.751 61.336 62.100 -0.022 0.000 1.005 51 T CB 2.680 71.540 68.868 -0.014 0.000 1.136 51 T HN 0.015 nan 8.240 nan 0.000 0.498 52 E N 0.683 120.870 120.200 -0.021 0.000 2.106 52 E HA -0.079 4.217 4.350 -0.090 0.000 0.192 52 E C 2.204 178.789 176.600 -0.025 0.000 0.984 52 E CA 1.243 57.629 56.400 -0.023 0.000 0.806 52 E CB -0.487 29.196 29.700 -0.027 0.000 0.750 52 E HN 0.778 nan 8.360 nan 0.000 0.458 53 A N 1.090 123.898 122.820 -0.020 0.000 1.940 53 A HA -0.238 4.028 4.320 -0.090 0.000 0.219 53 A C 1.919 179.496 177.584 -0.012 0.000 1.176 53 A CA 1.721 53.748 52.037 -0.017 0.000 0.631 53 A CB -0.493 18.500 19.000 -0.011 0.000 0.814 53 A HN 0.346 nan 8.150 nan 0.000 0.446 54 E N -0.716 119.477 120.200 -0.010 0.000 2.106 54 E HA -0.158 4.138 4.350 -0.090 0.000 0.192 54 E C 2.090 178.678 176.600 -0.020 0.000 0.984 54 E CA 1.344 57.743 56.400 -0.003 0.000 0.806 54 E CB -0.263 29.435 29.700 -0.003 0.000 0.750 54 E HN 0.675 nan 8.360 nan 0.000 0.458 55 M N 0.576 120.152 119.600 -0.040 0.000 2.086 55 M HA -0.191 4.235 4.480 -0.090 0.000 0.261 55 M C 2.138 178.403 176.300 -0.058 0.000 1.067 55 M CA 1.526 56.791 55.300 -0.058 0.000 1.116 55 M CB -0.180 32.401 32.600 -0.032 0.000 1.348 55 M HN -0.077 nan 8.290 nan 0.000 0.407 56 K N 0.107 120.480 120.400 -0.044 0.000 2.211 56 K HA -0.039 4.226 4.320 -0.090 0.000 0.203 56 K C 1.821 178.404 176.600 -0.028 0.000 1.050 56 K CA 1.214 57.474 56.287 -0.044 0.000 0.945 56 K CB -0.116 32.361 32.500 -0.039 0.000 0.732 56 K HN 0.300 nan 8.250 nan 0.000 0.451 57 A N 0.734 123.546 122.820 -0.013 0.000 2.218 57 A HA 0.013 4.279 4.320 -0.090 0.000 0.209 57 A C 0.972 178.569 177.584 0.022 0.000 1.168 57 A CA 0.089 52.130 52.037 0.006 0.000 0.804 57 A CB 0.148 19.157 19.000 0.015 0.000 0.834 57 A HN 0.119 nan 8.150 nan 0.000 0.482 58 S N 0.059 115.770 115.700 0.018 0.000 2.422 58 S HA 0.219 4.635 4.470 -0.090 0.000 0.283 58 S C 0.935 175.565 174.600 0.049 0.000 1.163 58 S CA -0.187 58.047 58.200 0.056 0.000 1.054 58 S CB 0.768 64.001 63.200 0.054 0.000 0.967 58 S HN 0.443 nan 8.310 nan 0.000 0.499 59 E N 3.916 124.159 120.200 0.072 0.000 2.150 59 E HA -0.100 4.196 4.350 -0.090 0.000 0.193 59 E C 1.282 177.947 176.600 0.109 0.000 0.985 59 E CA 1.540 57.981 56.400 0.069 0.000 0.814 59 E CB -0.134 29.604 29.700 0.063 0.000 0.752 59 E HN 0.821 nan 8.360 nan 0.000 0.466 60 D N -0.914 119.588 120.400 0.170 0.000 2.144 60 D HA -0.146 4.440 4.640 -0.090 0.000 0.199 60 D C 1.768 178.270 176.300 0.337 0.000 0.984 60 D CA 0.746 54.907 54.000 0.267 0.000 0.834 60 D CB -0.107 40.888 40.800 0.325 0.000 0.955 60 D HN 0.235 nan 8.370 nan 0.000 0.465 61 L N 0.958 122.267 121.223 0.143 0.000 2.046 61 L HA -0.089 4.197 4.340 -0.090 0.000 0.208 61 L C 2.086 178.901 176.870 -0.092 0.000 1.077 61 L CA 1.827 56.481 54.840 -0.310 0.000 0.747 61 L CB -0.659 41.092 42.059 -0.515 0.000 0.896 61 L HN -0.070 nan 8.230 nan 0.000 0.432 62 K N -0.581 119.805 120.400 -0.023 0.000 2.057 62 K HA -0.217 4.049 4.320 -0.090 0.000 0.207 62 K C 2.157 178.787 176.600 0.049 0.000 1.049 62 K CA 1.599 57.883 56.287 -0.004 0.000 0.931 62 K CB -0.044 32.458 32.500 0.004 0.000 0.714 62 K HN 0.296 nan 8.250 nan 0.000 0.440 63 K N -0.738 119.726 120.400 0.106 0.000 2.057 63 K HA -0.207 4.059 4.320 -0.090 0.000 0.207 63 K C 2.212 178.921 176.600 0.182 0.000 1.049 63 K CA 1.762 58.131 56.287 0.136 0.000 0.931 63 K CB -0.282 32.317 32.500 0.165 0.000 0.714 63 K HN 0.261 nan 8.250 nan 0.000 0.440 64 H N -0.006 119.155 119.070 0.152 0.000 2.387 64 H HA -0.039 4.461 4.556 -0.092 0.000 0.299 64 H C 1.969 177.362 175.328 0.109 0.000 1.090 64 H CA 1.659 57.820 56.048 0.188 0.000 1.332 64 H CB -0.437 29.536 29.762 0.352 0.000 1.386 64 H HN 0.297 nan 8.280 nan 0.000 0.516 65 G N -0.397 108.422 108.800 0.031 0.000 2.440 65 G HA2 -0.247 3.659 3.960 -0.090 0.000 0.218 65 G HA3 -0.247 3.659 3.960 -0.090 0.000 0.218 65 G C 1.844 176.727 174.900 -0.029 0.000 1.154 65 G CA 1.231 46.308 45.100 -0.038 0.000 0.767 65 G HN 0.371 nan 8.290 nan 0.000 0.552 66 V N 0.819 120.732 119.914 -0.003 0.000 2.343 66 V HA -0.182 3.884 4.120 -0.090 0.000 0.247 66 V C 3.146 179.239 176.094 -0.002 0.000 1.051 66 V CA 2.329 64.634 62.300 0.008 0.000 1.036 66 V CB -0.932 30.907 31.823 0.026 0.000 0.654 66 V HN 0.389 nan 8.190 nan 0.000 0.451 67 T N 0.118 114.652 114.554 -0.034 0.000 2.684 67 T HA -0.198 4.097 4.350 -0.090 0.000 0.267 67 T C 1.942 176.601 174.700 -0.068 0.000 1.036 67 T CA 1.858 63.925 62.100 -0.054 0.000 1.148 67 T CB -0.287 68.516 68.868 -0.108 0.000 0.863 67 T HN 0.279 nan 8.240 nan 0.000 0.436 68 V N 1.417 121.249 119.914 -0.137 0.000 2.261 68 V HA -0.110 3.956 4.120 -0.090 0.000 0.246 68 V C 2.490 178.596 176.094 0.021 0.000 1.047 68 V CA 1.562 63.833 62.300 -0.050 0.000 1.015 68 V CB -0.625 31.176 31.823 -0.038 0.000 0.642 68 V HN 0.446 nan 8.190 nan 0.000 0.446 69 L N -0.519 120.737 121.223 0.055 0.000 2.217 69 L HA -0.114 4.172 4.340 -0.090 0.000 0.211 69 L C 2.556 179.545 176.870 0.199 0.000 1.107 69 L CA 1.432 56.377 54.840 0.175 0.000 0.783 69 L CB -0.889 41.264 42.059 0.157 0.000 0.919 69 L HN 0.385 nan 8.230 nan 0.000 0.442 70 T N 0.130 114.746 114.554 0.104 0.000 2.737 70 T HA -0.140 4.156 4.350 -0.090 0.000 0.265 70 T C 2.060 176.795 174.700 0.058 0.000 1.038 70 T CA 1.366 63.521 62.100 0.092 0.000 1.144 70 T CB -0.123 68.781 68.868 0.060 0.000 0.866 70 T HN 0.439 nan 8.240 nan 0.000 0.434 71 A N 1.221 124.063 122.820 0.036 0.000 1.902 71 A HA 0.008 4.273 4.320 -0.090 0.000 0.217 71 A C 2.233 179.791 177.584 -0.044 0.000 1.181 71 A CA 1.210 53.256 52.037 0.016 0.000 0.623 71 A CB -0.795 18.229 19.000 0.039 0.000 0.818 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 L N 0.164 121.331 121.223 -0.093 0.000 2.046 72 L HA -0.005 4.281 4.340 -0.090 0.000 0.208 72 L C 2.377 178.993 176.870 -0.424 0.000 1.077 72 L CA 2.259 56.924 54.840 -0.291 0.000 0.747 72 L CB -1.057 40.800 42.059 -0.338 0.000 0.896 72 L HN 0.299 nan 8.230 nan 0.000 0.432 73 G N -1.109 107.518 108.800 -0.289 0.000 2.422 73 G HA2 -0.249 3.657 3.960 -0.090 0.000 0.218 73 G HA3 -0.249 3.657 3.960 -0.090 0.000 0.218 73 G C 1.598 176.356 174.900 -0.236 0.000 1.146 73 G CA 0.750 45.605 45.100 -0.409 0.000 0.769 73 G HN 0.622 nan 8.290 nan 0.000 0.547 74 A N 0.480 123.240 122.820 -0.100 0.000 1.972 74 A HA 0.094 4.360 4.320 -0.090 0.000 0.219 74 A C 2.375 179.912 177.584 -0.078 0.000 1.169 74 A CA 1.148 53.149 52.037 -0.059 0.000 0.635 74 A CB -0.282 18.709 19.000 -0.014 0.000 0.810 74 A HN 0.388 nan 8.150 nan 0.000 0.446 75 I N -0.510 120.001 120.570 -0.099 0.000 2.286 75 I HA -0.208 3.908 4.170 -0.090 0.000 0.245 75 I C 2.305 178.383 176.117 -0.066 0.000 1.104 75 I CA 0.911 62.188 61.300 -0.039 0.000 1.397 75 I CB -0.226 37.751 38.000 -0.039 0.000 1.072 75 I HN 0.278 nan 8.210 nan 0.000 0.417 76 L N 0.384 121.480 121.223 -0.212 0.000 2.083 76 L HA -0.211 4.074 4.340 -0.090 0.000 0.209 76 L C 2.300 179.031 176.870 -0.231 0.000 1.083 76 L CA 1.451 56.177 54.840 -0.189 0.000 0.752 76 L CB -0.547 41.270 42.059 -0.404 0.000 0.899 76 L HN 0.163 nan 8.230 nan 0.000 0.433 77 K N -0.200 120.074 120.400 -0.210 0.000 2.442 77 K HA -0.094 4.172 4.320 -0.090 0.000 0.198 77 K C 1.657 178.134 176.600 -0.205 0.000 1.042 77 K CA 0.537 56.723 56.287 -0.169 0.000 0.958 77 K CB 0.104 32.549 32.500 -0.093 0.000 0.766 77 K HN 0.124 nan 8.250 nan 0.000 0.474 78 K N 0.858 121.137 120.400 -0.201 0.000 2.459 78 K HA 0.011 4.277 4.320 -0.090 0.000 0.193 78 K C -0.075 176.297 176.600 -0.380 0.000 1.030 78 K CA 0.307 56.483 56.287 -0.184 0.000 1.026 78 K CB 0.162 32.632 32.500 -0.050 0.000 0.809 78 K HN 0.068 nan 8.250 nan 0.000 0.504 79 K N 0.117 120.024 120.400 -0.822 0.000 3.278 79 K HA -0.260 4.005 4.320 -0.090 0.000 0.270 79 K C 0.709 176.667 176.600 -1.069 0.000 0.955 79 K CA 0.271 55.460 56.287 -1.831 0.000 0.723 79 K CB -1.872 29.729 32.500 -1.499 0.000 1.382 79 K HN 0.523 nan 8.250 nan 0.000 0.461 80 G N -0.432 107.978 108.800 -0.650 0.000 2.284 80 G HA2 -0.345 3.561 3.960 -0.090 0.000 0.247 80 G HA3 -0.345 3.561 3.960 -0.090 0.000 0.247 80 G C 0.001 174.357 174.900 -0.908 0.000 1.012 80 G CA 0.479 45.189 45.100 -0.649 0.000 0.618 80 G HN 0.625 nan 8.290 nan 0.000 0.521 81 H N 1.258 120.087 119.070 -0.403 0.000 2.768 81 H HA 0.422 4.926 4.556 -0.087 0.000 0.228 81 H C 1.368 176.622 175.328 -0.123 0.000 1.812 81 H CA 0.543 56.450 56.048 -0.236 0.000 1.273 81 H CB -0.569 29.096 29.762 -0.163 0.000 1.631 81 H HN 0.800 nan 8.280 nan 0.000 0.526 82 H N -1.019 118.056 119.070 0.008 0.000 2.486 82 H HA 0.120 4.620 4.556 -0.093 0.000 0.284 82 H C 1.270 176.607 175.328 0.016 0.000 1.103 82 H CA -0.061 55.991 56.048 0.007 0.000 1.089 82 H CB 0.595 30.360 29.762 0.004 0.000 1.603 82 H HN 0.361 nan 8.280 nan 0.000 0.557 83 E N 2.583 122.918 120.200 0.224 0.000 2.085 83 E HA -0.171 4.124 4.350 -0.090 0.000 0.194 83 E C 2.325 178.979 176.600 0.089 0.000 0.994 83 E CA 1.917 58.406 56.400 0.150 0.000 0.801 83 E CB -0.236 29.521 29.700 0.095 0.000 0.743 83 E HN 0.512 nan 8.360 nan 0.000 0.453 84 A N 0.114 122.980 122.820 0.076 0.000 1.972 84 A HA -0.154 4.111 4.320 -0.090 0.000 0.219 84 A C 1.984 179.594 177.584 0.044 0.000 1.169 84 A CA 1.752 53.818 52.037 0.049 0.000 0.635 84 A CB -0.515 18.509 19.000 0.040 0.000 0.810 84 A HN 0.279 nan 8.150 nan 0.000 0.446 85 E N -0.673 119.559 120.200 0.053 0.000 2.112 85 E HA 0.004 4.300 4.350 -0.090 0.000 0.190 85 E C 1.692 178.301 176.600 0.014 0.000 0.979 85 E CA 0.424 56.846 56.400 0.037 0.000 0.814 85 E CB -0.200 29.526 29.700 0.043 0.000 0.762 85 E HN 0.401 nan 8.360 nan 0.000 0.460 86 L N 0.922 122.137 121.223 -0.013 0.000 2.179 86 L HA -0.024 4.262 4.340 -0.090 0.000 0.208 86 L C 1.923 178.772 176.870 -0.034 0.000 1.096 86 L CA 1.443 56.240 54.840 -0.073 0.000 0.779 86 L CB -0.528 41.441 42.059 -0.151 0.000 0.922 86 L HN 0.021 nan 8.230 nan 0.000 0.443 87 K N -0.085 120.313 120.400 -0.003 0.000 2.015 87 K HA -0.207 4.058 4.320 -0.090 0.000 0.220 87 K C -0.415 176.191 176.600 0.009 0.000 1.055 87 K CA 2.327 58.617 56.287 0.006 0.000 0.951 87 K CB -1.149 31.360 32.500 0.014 0.000 0.725 87 K HN 0.284 nan 8.250 nan 0.000 0.449 88 P HA -0.146 nan 4.420 nan 0.000 0.219 88 P C 1.534 178.871 177.300 0.062 0.000 1.150 88 P CA 1.005 64.124 63.100 0.032 0.000 0.814 88 P CB -0.001 31.723 31.700 0.040 0.000 0.787 89 L N 0.172 121.436 121.223 0.069 0.000 2.027 89 L HA 0.005 4.290 4.340 -0.090 0.000 0.206 89 L C 2.508 179.453 176.870 0.126 0.000 1.074 89 L CA 1.963 56.872 54.840 0.116 0.000 0.745 89 L CB -1.460 40.611 42.059 0.019 0.000 0.898 89 L HN -0.110 nan 8.230 nan 0.000 0.433 90 A N -1.005 121.842 122.820 0.044 0.000 1.902 90 A HA -0.263 4.003 4.320 -0.090 0.000 0.217 90 A C 2.186 179.794 177.584 0.039 0.000 1.181 90 A CA 1.909 54.013 52.037 0.112 0.000 0.623 90 A CB -0.615 18.426 19.000 0.068 0.000 0.818 90 A HN 0.658 nan 8.150 nan 0.000 0.443 91 Q N 0.021 119.806 119.800 -0.025 0.000 2.050 91 Q HA -0.158 4.127 4.340 -0.090 0.000 0.202 91 Q C 2.521 178.412 176.000 -0.181 0.000 0.980 91 Q CA 2.093 57.822 55.803 -0.123 0.000 0.840 91 Q CB -0.304 28.388 28.738 -0.076 0.000 0.898 91 Q HN 0.858 nan 8.270 nan 0.000 0.424 92 S N -0.269 115.384 115.700 -0.079 0.000 2.387 92 S HA -0.160 4.256 4.470 -0.090 0.000 0.226 92 S C 1.538 175.923 174.600 -0.358 0.000 1.026 92 S CA 1.159 59.212 58.200 -0.244 0.000 0.972 92 S CB -0.356 62.758 63.200 -0.143 0.000 0.814 92 S HN 0.393 nan 8.310 nan 0.000 0.477 93 H N 1.775 120.780 119.070 -0.108 0.000 2.428 93 H HA 0.413 4.914 4.556 -0.091 0.000 0.296 93 H C 2.461 177.642 175.328 -0.244 0.000 1.062 93 H CA 1.115 57.175 56.048 0.019 0.000 1.350 93 H CB -0.554 29.336 29.762 0.213 0.000 1.403 93 H HN 0.567 nan 8.280 nan 0.000 0.533 94 A N -0.049 122.445 122.820 -0.543 0.000 1.854 94 A HA -0.151 4.115 4.320 -0.090 0.000 0.214 94 A C 2.416 179.305 177.584 -1.159 0.000 1.192 94 A CA 2.207 53.481 52.037 -1.272 0.000 0.611 94 A CB -0.812 17.115 19.000 -1.788 0.000 0.832 94 A HN 0.553 nan 8.150 nan 0.000 0.442 95 T N -3.748 110.290 114.554 -0.860 0.000 3.040 95 T HA 0.165 4.461 4.350 -0.090 0.000 0.252 95 T C 1.719 176.218 174.700 -0.334 0.000 1.064 95 T CA 1.187 62.912 62.100 -0.624 0.000 1.110 95 T CB 0.128 68.757 68.868 -0.398 0.000 0.921 95 T HN 0.420 nan 8.240 nan 0.000 0.480 96 K N -0.322 119.834 120.400 -0.405 0.000 2.216 96 K HA 0.092 4.358 4.320 -0.090 0.000 0.207 96 K C 2.173 178.591 176.600 -0.304 0.000 1.041 96 K CA 0.191 56.253 56.287 -0.376 0.000 0.966 96 K CB 0.153 32.319 32.500 -0.556 0.000 0.955 96 K HN 0.285 nan 8.250 nan 0.000 0.468 97 H N 1.590 120.516 119.070 -0.239 0.000 2.512 97 H HA 0.121 4.621 4.556 -0.094 0.000 0.279 97 H C -0.078 175.138 175.328 -0.185 0.000 0.999 97 H CA 0.679 56.574 56.048 -0.254 0.000 1.283 97 H CB 0.331 29.847 29.762 -0.410 0.000 1.421 97 H HN 0.131 nan 8.280 nan 0.000 0.554 98 K N 0.400 120.743 120.400 -0.094 0.000 3.239 98 K HA -0.128 4.138 4.320 -0.090 0.000 0.270 98 K C -0.699 175.878 176.600 -0.039 0.000 1.049 98 K CA 0.254 56.498 56.287 -0.070 0.000 0.769 98 K CB -1.999 30.487 32.500 -0.025 0.000 1.305 98 K HN 0.226 nan 8.250 nan 0.000 0.469 99 I N 1.574 122.149 120.570 0.009 0.000 2.307 99 I HA 0.231 4.347 4.170 -0.090 0.000 0.289 99 I C -1.806 174.327 176.117 0.027 0.000 1.021 99 I CA -2.761 58.559 61.300 0.033 0.000 1.224 99 I CB 0.667 38.810 38.000 0.239 0.000 1.376 99 I HN -0.099 nan 8.210 nan 0.000 0.470 100 P HA 0.170 nan 4.420 nan 0.000 0.269 100 P C 1.357 178.567 177.300 -0.150 0.000 1.209 100 P CA -0.365 62.618 63.100 -0.196 0.000 0.776 100 P CB 1.050 32.474 31.700 -0.461 0.000 0.876 101 I N 1.496 121.976 120.570 -0.149 0.000 2.248 101 I HA -0.254 3.862 4.170 -0.090 0.000 0.248 101 I C 2.027 178.017 176.117 -0.212 0.000 1.107 101 I CA 1.869 63.009 61.300 -0.267 0.000 1.373 101 I CB -1.192 36.622 38.000 -0.310 0.000 1.055 101 I HN 0.466 nan 8.210 nan 0.000 0.418 102 K N 0.869 121.137 120.400 -0.220 0.000 2.103 102 K HA -0.185 4.081 4.320 -0.090 0.000 0.207 102 K C 2.134 178.406 176.600 -0.546 0.000 1.048 102 K CA 1.580 57.651 56.287 -0.360 0.000 0.930 102 K CB -0.533 31.791 32.500 -0.294 0.000 0.716 102 K HN 0.423 nan 8.250 nan 0.000 0.444 103 Y N -0.173 119.855 120.300 -0.453 0.000 2.439 103 Y HA -0.082 4.416 4.550 -0.087 0.000 0.292 103 Y C 1.708 177.554 175.900 -0.091 0.000 1.130 103 Y CA 0.074 58.006 58.100 -0.280 0.000 1.254 103 Y CB 0.087 38.589 38.460 0.070 0.000 1.000 103 Y HN -0.026 nan 8.280 nan 0.000 0.554 104 L N 0.060 121.318 121.223 0.059 0.000 2.141 104 L HA -0.189 4.097 4.340 -0.090 0.000 0.209 104 L C 2.422 179.330 176.870 0.064 0.000 1.094 104 L CA 1.179 56.078 54.840 0.098 0.000 0.763 104 L CB -0.409 41.670 42.059 0.033 0.000 0.908 104 L HN 0.299 nan 8.230 nan 0.000 0.437 105 E N 0.793 120.950 120.200 -0.071 0.000 2.077 105 E HA -0.214 4.081 4.350 -0.090 0.000 0.193 105 E C 2.245 178.893 176.600 0.079 0.000 0.989 105 E CA 1.306 57.684 56.400 -0.037 0.000 0.800 105 E CB -0.124 29.500 29.700 -0.127 0.000 0.746 105 E HN 0.476 nan 8.360 nan 0.000 0.452 106 F N 0.587 120.513 119.950 -0.040 0.000 2.134 106 F HA -0.164 4.328 4.527 -0.059 0.000 0.299 106 F C 2.573 178.370 175.800 -0.005 0.000 1.097 106 F CA 0.390 58.290 58.000 -0.167 0.000 1.264 106 F CB -0.116 38.596 39.000 -0.481 0.000 1.001 106 F HN 0.115 nan 8.300 nan 0.000 0.479 107 I N -0.550 120.162 120.570 0.237 0.000 2.546 107 I HA -0.247 3.869 4.170 -0.090 0.000 0.255 107 I C 2.225 178.427 176.117 0.141 0.000 1.163 107 I CA 0.915 62.322 61.300 0.177 0.000 1.457 107 I CB -0.110 37.999 38.000 0.181 0.000 1.092 107 I HN 0.025 nan 8.210 nan 0.000 0.434 108 S N 0.713 116.498 115.700 0.141 0.000 2.368 108 S HA -0.162 4.253 4.470 -0.090 0.000 0.225 108 S C 1.789 176.477 174.600 0.147 0.000 1.030 108 S CA 1.127 59.399 58.200 0.120 0.000 0.999 108 S CB -0.220 63.050 63.200 0.118 0.000 0.844 108 S HN 0.470 nan 8.310 nan 0.000 0.459 109 E N 1.574 121.876 120.200 0.170 0.000 2.110 109 E HA -0.045 4.251 4.350 -0.090 0.000 0.193 109 E C 2.325 179.036 176.600 0.184 0.000 0.988 109 E CA 1.082 57.592 56.400 0.183 0.000 0.804 109 E CB -0.503 29.322 29.700 0.208 0.000 0.745 109 E HN 0.499 nan 8.360 nan 0.000 0.458 110 A N 1.138 124.053 122.820 0.158 0.000 1.898 110 A HA -0.124 4.142 4.320 -0.090 0.000 0.216 110 A C 2.351 180.019 177.584 0.140 0.000 1.181 110 A CA 0.985 53.096 52.037 0.124 0.000 0.620 110 A CB -0.636 18.406 19.000 0.070 0.000 0.819 110 A HN 0.161 nan 8.150 nan 0.000 0.442 111 I N -0.298 120.349 120.570 0.129 0.000 2.163 111 I HA -0.300 3.816 4.170 -0.090 0.000 0.243 111 I C 2.321 178.519 176.117 0.135 0.000 1.085 111 I CA 1.573 62.950 61.300 0.129 0.000 1.347 111 I CB -0.334 37.748 38.000 0.136 0.000 1.044 111 I HN 0.308 nan 8.210 nan 0.000 0.408 112 I N -0.361 120.324 120.570 0.193 0.000 2.226 112 I HA -0.349 3.766 4.170 -0.090 0.000 0.245 112 I C 2.714 178.988 176.117 0.262 0.000 1.100 112 I CA 1.374 62.840 61.300 0.277 0.000 1.374 112 I CB -0.656 37.538 38.000 0.324 0.000 1.057 112 I HN 0.371 nan 8.210 nan 0.000 0.413 113 H N 0.809 119.965 119.070 0.144 0.000 2.321 113 H HA -0.132 4.370 4.556 -0.091 0.000 0.300 113 H C 2.305 177.687 175.328 0.089 0.000 1.087 113 H CA 2.017 58.143 56.048 0.130 0.000 1.319 113 H CB 0.080 29.889 29.762 0.079 0.000 1.379 113 H HN 0.123 nan 8.280 nan 0.000 0.501 114 V N 1.402 121.396 119.914 0.133 0.000 2.407 114 V HA -0.245 3.821 4.120 -0.090 0.000 0.248 114 V C 3.017 179.038 176.094 -0.123 0.000 1.055 114 V CA 1.411 63.714 62.300 0.005 0.000 1.049 114 V CB -0.569 31.263 31.823 0.016 0.000 0.662 114 V HN 0.312 nan 8.190 nan 0.000 0.455 115 L N -0.622 120.509 121.223 -0.153 0.000 2.093 115 L HA -0.199 4.086 4.340 -0.090 0.000 0.208 115 L C 2.565 179.221 176.870 -0.358 0.000 1.085 115 L CA 1.904 56.534 54.840 -0.350 0.000 0.755 115 L CB -0.722 40.810 42.059 -0.878 0.000 0.904 115 L HN 0.450 nan 8.230 nan 0.000 0.435 116 H N -0.473 118.467 119.070 -0.218 0.000 2.357 116 H HA -0.110 4.392 4.556 -0.090 0.000 0.301 116 H C 2.400 177.672 175.328 -0.093 0.000 1.082 116 H CA 1.787 57.895 56.048 0.100 0.000 1.342 116 H CB 0.156 30.033 29.762 0.192 0.000 1.389 116 H HN 0.111 nan 8.280 nan 0.000 0.511 117 S N -0.042 115.509 115.700 -0.249 0.000 2.368 117 S HA -0.088 4.328 4.470 -0.090 0.000 0.225 117 S C 2.038 176.433 174.600 -0.342 0.000 1.030 117 S CA 1.390 59.415 58.200 -0.291 0.000 0.999 117 S CB -0.063 63.000 63.200 -0.228 0.000 0.844 117 S HN 0.458 nan 8.310 nan 0.000 0.459 118 R N -0.124 120.099 120.500 -0.461 0.000 2.210 118 R HA 0.113 4.398 4.340 -0.090 0.000 0.203 118 R C 0.100 175.883 176.300 -0.862 0.000 1.010 118 R CA 0.700 56.371 56.100 -0.714 0.000 1.008 118 R CB 0.160 29.855 30.300 -1.008 0.000 0.923 118 R HN 0.417 nan 8.270 nan 0.000 0.469 119 H N -0.654 118.337 119.070 -0.131 0.000 2.716 119 H HA 0.178 4.679 4.556 -0.091 0.000 0.230 119 H C -2.028 173.292 175.328 -0.013 0.000 1.401 119 H CA -1.784 54.224 56.048 -0.067 0.000 1.168 119 H CB 0.901 30.626 29.762 -0.061 0.000 1.935 119 H HN 0.070 nan 8.280 nan 0.000 0.538 120 P HA -0.100 nan 4.420 nan 0.000 0.217 120 P C 1.772 179.114 177.300 0.071 0.000 1.150 120 P CA 1.225 64.292 63.100 -0.055 0.000 0.832 120 P CB 0.007 31.602 31.700 -0.175 0.000 0.787 121 G N -0.198 108.647 108.800 0.074 0.000 2.534 121 G HA2 -0.137 3.769 3.960 -0.090 0.000 0.217 121 G HA3 -0.137 3.769 3.960 -0.090 0.000 0.217 121 G C 0.993 175.977 174.900 0.140 0.000 1.128 121 G CA 0.465 45.618 45.100 0.088 0.000 0.784 121 G HN 0.233 nan 8.290 nan 0.000 0.542 122 D N -0.947 119.577 120.400 0.206 0.000 2.440 122 D HA 0.156 4.742 4.640 -0.090 0.000 0.216 122 D C -0.594 175.939 176.300 0.388 0.000 1.150 122 D CA -0.281 53.887 54.000 0.280 0.000 0.832 122 D CB 0.582 41.545 40.800 0.272 0.000 0.992 122 D HN 0.236 nan 8.370 nan 0.000 0.502 123 F N 1.122 121.145 119.950 0.121 0.000 2.541 123 F HA 0.328 4.799 4.527 -0.094 0.000 0.368 123 F C 0.722 176.612 175.800 0.150 0.000 1.530 123 F CA -0.745 57.340 58.000 0.141 0.000 1.102 123 F CB 0.505 39.606 39.000 0.168 0.000 1.382 123 F HN -0.206 nan 8.300 nan 0.000 0.541 124 G N 0.429 109.265 108.800 0.060 0.000 2.570 124 G HA2 0.361 4.267 3.960 -0.090 0.000 0.276 124 G HA3 0.361 4.267 3.960 -0.090 0.000 0.276 124 G C 1.102 175.915 174.900 -0.144 0.000 1.346 124 G CA 0.037 45.133 45.100 -0.006 0.000 1.034 124 G HN 0.463 nan 8.290 nan 0.000 0.512 125 A N -0.259 122.499 122.820 -0.103 0.000 1.933 125 A HA -0.084 4.182 4.320 -0.090 0.000 0.218 125 A C 2.068 179.556 177.584 -0.161 0.000 1.175 125 A CA 2.341 54.293 52.037 -0.141 0.000 0.628 125 A CB -0.610 18.340 19.000 -0.083 0.000 0.814 125 A HN 0.698 nan 8.150 nan 0.000 0.444 126 D N 0.688 121.019 120.400 -0.115 0.000 2.097 126 D HA -0.083 4.503 4.640 -0.090 0.000 0.195 126 D C 1.833 178.055 176.300 -0.130 0.000 0.989 126 D CA 1.722 55.662 54.000 -0.099 0.000 0.827 126 D CB -0.916 39.848 40.800 -0.061 0.000 0.966 126 D HN 0.387 nan 8.370 nan 0.000 0.456 127 A N 0.315 123.044 122.820 -0.153 0.000 1.969 127 A HA -0.178 4.088 4.320 -0.090 0.000 0.218 127 A C 2.293 179.632 177.584 -0.409 0.000 1.169 127 A CA 1.489 53.433 52.037 -0.154 0.000 0.635 127 A CB -0.698 18.297 19.000 -0.009 0.000 0.810 127 A HN 0.279 nan 8.150 nan 0.000 0.445 128 Q N -0.716 118.639 119.800 -0.742 0.000 2.124 128 Q HA -0.096 4.189 4.340 -0.090 0.000 0.202 128 Q C 2.169 178.006 176.000 -0.272 0.000 0.977 128 Q CA 1.219 56.552 55.803 -0.782 0.000 0.850 128 Q CB -0.383 27.978 28.738 -0.629 0.000 0.901 128 Q HN 0.685 nan 8.270 nan 0.000 0.429 129 G N 0.459 109.137 108.800 -0.204 0.000 2.408 129 G HA2 -0.192 3.714 3.960 -0.090 0.000 0.217 129 G HA3 -0.192 3.714 3.960 -0.090 0.000 0.217 129 G C 1.459 176.295 174.900 -0.106 0.000 1.150 129 G CA 0.745 45.773 45.100 -0.121 0.000 0.776 129 G HN 0.408 nan 8.290 nan 0.000 0.542 130 A N 0.321 123.073 122.820 -0.114 0.000 1.898 130 A HA 0.040 4.306 4.320 -0.090 0.000 0.216 130 A C 2.296 179.824 177.584 -0.093 0.000 1.181 130 A CA 2.148 54.110 52.037 -0.126 0.000 0.620 130 A CB -0.337 18.601 19.000 -0.102 0.000 0.819 130 A HN 0.378 nan 8.150 nan 0.000 0.442 131 M N 0.695 120.307 119.600 0.020 0.000 2.175 131 M HA -0.100 4.325 4.480 -0.090 0.000 0.264 131 M C 1.733 178.077 176.300 0.073 0.000 1.063 131 M CA 1.812 57.186 55.300 0.123 0.000 1.119 131 M CB -0.862 31.980 32.600 0.403 0.000 1.377 131 M HN 0.599 nan 8.290 nan 0.000 0.415 132 N N -0.086 118.639 118.700 0.043 0.000 2.104 132 N HA -0.210 4.476 4.740 -0.090 0.000 0.190 132 N C 1.571 177.077 175.510 -0.006 0.000 1.024 132 N CA 1.415 54.483 53.050 0.031 0.000 0.853 132 N CB 0.003 38.494 38.487 0.007 0.000 1.008 132 N HN 0.465 nan 8.380 nan 0.000 0.424 133 K N 0.407 120.769 120.400 -0.063 0.000 2.057 133 K HA -0.052 4.214 4.320 -0.090 0.000 0.207 133 K C 2.168 178.704 176.600 -0.107 0.000 1.049 133 K CA 1.157 57.383 56.287 -0.101 0.000 0.931 133 K CB -0.135 32.262 32.500 -0.172 0.000 0.714 133 K HN 0.204 nan 8.250 nan 0.000 0.440 134 A N 1.409 124.141 122.820 -0.148 0.000 1.902 134 A HA -0.127 4.139 4.320 -0.090 0.000 0.217 134 A C 2.089 179.713 177.584 0.067 0.000 1.181 134 A CA 1.272 53.252 52.037 -0.095 0.000 0.623 134 A CB -0.579 18.368 19.000 -0.088 0.000 0.818 134 A HN 0.158 nan 8.150 nan 0.000 0.443 135 L N -0.895 120.358 121.223 0.051 0.000 2.156 135 L HA -0.117 4.169 4.340 -0.090 0.000 0.208 135 L C 2.514 179.481 176.870 0.162 0.000 1.095 135 L CA 1.023 55.922 54.840 0.098 0.000 0.770 135 L CB -0.531 41.562 42.059 0.056 0.000 0.914 135 L HN 0.448 nan 8.230 nan 0.000 0.439 136 E N 0.219 120.472 120.200 0.089 0.000 2.072 136 E HA -0.243 4.053 4.350 -0.090 0.000 0.191 136 E C 2.137 178.784 176.600 0.078 0.000 0.985 136 E CA 1.066 57.505 56.400 0.065 0.000 0.801 136 E CB -0.097 29.617 29.700 0.022 0.000 0.750 136 E HN 0.261 nan 8.360 nan 0.000 0.452 137 L N 0.708 121.994 121.223 0.105 0.000 2.046 137 L HA -0.161 4.125 4.340 -0.090 0.000 0.208 137 L C 2.133 179.125 176.870 0.203 0.000 1.077 137 L CA 1.510 56.441 54.840 0.151 0.000 0.747 137 L CB -0.647 41.529 42.059 0.196 0.000 0.896 137 L HN 0.082 nan 8.230 nan 0.000 0.432 138 F N 0.368 120.350 119.950 0.053 0.000 2.065 138 F HA -0.286 4.200 4.527 -0.067 0.000 0.298 138 F C 2.562 178.303 175.800 -0.098 0.000 1.112 138 F CA 1.926 59.885 58.000 -0.068 0.000 1.212 138 F CB -0.211 38.742 39.000 -0.077 0.000 0.975 138 F HN 0.002 nan 8.300 nan 0.000 0.476 139 R N 0.360 120.827 120.500 -0.055 0.000 2.096 139 R HA -0.178 4.108 4.340 -0.090 0.000 0.235 139 R C 2.376 178.545 176.300 -0.218 0.000 1.127 139 R CA 1.607 57.573 56.100 -0.224 0.000 0.968 139 R CB -0.520 29.742 30.300 -0.063 0.000 0.861 139 R HN 0.352 nan 8.270 nan 0.000 0.440 140 K N 0.952 121.291 120.400 -0.103 0.000 2.026 140 K HA -0.179 4.086 4.320 -0.090 0.000 0.208 140 K C 1.135 177.680 176.600 -0.093 0.000 1.048 140 K CA 1.998 58.239 56.287 -0.076 0.000 0.929 140 K CB 0.042 32.532 32.500 -0.017 0.000 0.713 140 K HN 0.006 nan 8.250 nan 0.000 0.439 141 D N 0.650 120.999 120.400 -0.086 0.000 2.183 141 D HA -0.058 4.528 4.640 -0.090 0.000 0.203 141 D C 1.957 178.157 176.300 -0.166 0.000 0.969 141 D CA 0.825 54.784 54.000 -0.069 0.000 0.842 141 D CB -0.030 40.802 40.800 0.054 0.000 0.957 141 D HN 0.292 nan 8.370 nan 0.000 0.484 142 I N 1.120 121.488 120.570 -0.338 0.000 2.226 142 I HA -0.246 3.870 4.170 -0.090 0.000 0.245 142 I C 2.397 178.325 176.117 -0.315 0.000 1.100 142 I CA 0.937 62.006 61.300 -0.384 0.000 1.374 142 I CB -0.181 37.417 38.000 -0.670 0.000 1.057 142 I HN -0.072 nan 8.210 nan 0.000 0.413 143 A N 0.734 123.355 122.820 -0.331 0.000 1.933 143 A HA -0.154 4.112 4.320 -0.090 0.000 0.218 143 A C 2.528 180.078 177.584 -0.056 0.000 1.175 143 A CA 1.803 53.692 52.037 -0.246 0.000 0.628 143 A CB -0.714 18.169 19.000 -0.195 0.000 0.814 143 A HN 0.439 nan 8.150 nan 0.000 0.444 144 A N -0.257 122.536 122.820 -0.046 0.000 1.930 144 A HA -0.122 4.144 4.320 -0.090 0.000 0.217 144 A C 2.102 179.713 177.584 0.045 0.000 1.175 144 A CA 1.697 53.737 52.037 0.005 0.000 0.627 144 A CB -0.349 18.649 19.000 -0.003 0.000 0.815 144 A HN 0.546 nan 8.150 nan 0.000 0.443 145 K N -1.505 118.926 120.400 0.052 0.000 2.057 145 K HA -0.091 4.175 4.320 -0.090 0.000 0.206 145 K C 1.833 178.539 176.600 0.177 0.000 1.050 145 K CA 1.496 57.837 56.287 0.089 0.000 0.935 145 K CB -0.348 32.192 32.500 0.066 0.000 0.715 145 K HN 0.669 nan 8.250 nan 0.000 0.439 146 Y N 1.421 121.706 120.300 -0.026 0.000 2.128 146 Y HA -0.284 4.245 4.550 -0.035 0.000 0.284 146 Y C 2.628 178.580 175.900 0.087 0.000 1.154 146 Y CA 1.142 59.260 58.100 0.029 0.000 1.149 146 Y CB 0.046 38.513 38.460 0.013 0.000 0.976 146 Y HN 0.040 nan 8.280 nan 0.000 0.505 147 K N 0.832 121.357 120.400 0.208 0.000 2.057 147 K HA -0.277 3.989 4.320 -0.090 0.000 0.207 147 K C 2.056 178.709 176.600 0.089 0.000 1.049 147 K CA 1.772 58.131 56.287 0.119 0.000 0.931 147 K CB -0.223 32.319 32.500 0.070 0.000 0.714 147 K HN 0.351 nan 8.250 nan 0.000 0.440 148 E N 0.655 120.905 120.200 0.082 0.000 2.086 148 E HA -0.231 4.064 4.350 -0.090 0.000 0.200 148 E C 1.756 178.397 176.600 0.069 0.000 1.012 148 E CA 1.578 58.013 56.400 0.059 0.000 0.812 148 E CB -0.116 29.614 29.700 0.050 0.000 0.743 148 E HN 0.389 nan 8.360 nan 0.000 0.453 149 L N -0.740 120.552 121.223 0.116 0.000 2.599 149 L HA 0.143 4.429 4.340 -0.090 0.000 0.230 149 L C 1.403 178.372 176.870 0.165 0.000 1.141 149 L CA 0.465 55.408 54.840 0.171 0.000 0.877 149 L CB 0.214 42.399 42.059 0.209 0.000 1.009 149 L HN 0.525 nan 8.230 nan 0.000 0.447 150 G N -0.896 107.947 108.800 0.071 0.000 2.131 150 G HA2 -0.316 3.589 3.960 -0.090 0.000 0.223 150 G HA3 -0.316 3.589 3.960 -0.090 0.000 0.223 150 G C 0.127 174.845 174.900 -0.302 0.000 0.990 150 G CA -0.167 44.856 45.100 -0.130 0.000 0.671 150 G HN 0.413 nan 8.290 nan 0.000 0.521 151 Y N -0.579 119.692 120.300 -0.049 0.000 2.641 151 Y HA 0.340 4.826 4.550 -0.106 0.000 0.248 151 Y C 2.101 178.055 175.900 0.090 0.000 1.170 151 Y CA 0.488 58.556 58.100 -0.053 0.000 1.201 151 Y CB 0.602 38.902 38.460 -0.267 0.000 1.232 151 Y HN 0.381 nan 8.280 nan 0.000 0.537 152 Q N 0.929 120.854 119.800 0.207 0.000 2.230 152 Q HA 0.190 4.476 4.340 -0.090 0.000 0.202 152 Q C 1.073 177.133 176.000 0.100 0.000 0.963 152 Q CA 1.046 56.958 55.803 0.182 0.000 0.866 152 Q CB 0.117 28.921 28.738 0.110 0.000 0.931 152 Q HN 0.589 nan 8.270 nan 0.000 0.452 153 G N 0.000 108.832 108.800 0.054 0.000 5.446 153 G HA2 0.000 3.906 3.960 -0.090 0.000 0.244 153 G HA3 0.000 3.906 3.960 -0.090 0.000 0.244 153 G CA 0.000 45.113 45.100 0.022 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925