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 3e4n_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 0.000 176.059 176.094 -0.058 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.831 31.823 0.014 0.000 1.184 2 L N 3.591 124.735 121.223 -0.132 0.000 2.439 2 L HA 0.563 4.793 4.340 -0.183 0.000 0.269 2 L C 1.083 177.854 176.870 -0.165 0.000 1.179 2 L CA 0.847 55.469 54.840 -0.364 0.000 0.828 2 L CB 1.386 42.761 42.059 -1.139 0.000 1.106 2 L HN 0.964 nan 8.230 nan 0.000 0.467 3 S N 1.015 116.627 115.700 -0.147 0.000 2.624 3 S HA 0.206 4.566 4.470 -0.183 0.000 0.263 3 S C 0.918 175.565 174.600 0.079 0.000 1.287 3 S CA -0.634 57.562 58.200 -0.008 0.000 0.990 3 S CB 0.768 63.957 63.200 -0.019 0.000 0.950 3 S HN 0.591 nan 8.310 nan 0.000 0.561 4 E N 1.364 121.659 120.200 0.159 0.000 2.085 4 E HA -0.105 4.136 4.350 -0.183 0.000 0.194 4 E C 2.158 178.852 176.600 0.157 0.000 0.994 4 E CA 1.583 58.113 56.400 0.217 0.000 0.801 4 E CB -1.114 28.671 29.700 0.141 0.000 0.743 4 E HN 0.898 nan 8.360 nan 0.000 0.453 5 G N 1.147 109.991 108.800 0.074 0.000 2.418 5 G HA2 -0.277 3.573 3.960 -0.183 0.000 0.217 5 G HA3 -0.277 3.573 3.960 -0.183 0.000 0.217 5 G C 1.473 176.388 174.900 0.024 0.000 1.158 5 G CA 0.774 45.900 45.100 0.044 0.000 0.771 5 G HN 0.287 nan 8.290 nan 0.000 0.545 6 E N -0.307 119.868 120.200 -0.041 0.000 2.051 6 E HA -0.147 4.093 4.350 -0.183 0.000 0.192 6 E C 2.210 178.754 176.600 -0.093 0.000 0.991 6 E CA 0.938 57.259 56.400 -0.131 0.000 0.799 6 E CB -0.229 29.306 29.700 -0.275 0.000 0.748 6 E HN 0.719 nan 8.360 nan 0.000 0.449 7 W N 1.374 122.694 121.300 0.035 0.000 2.342 7 W HA -0.198 4.302 4.660 -0.267 0.000 0.297 7 W C 2.579 179.135 176.519 0.061 0.000 1.213 7 W CA 0.853 58.223 57.345 0.043 0.000 1.251 7 W CB -0.102 29.378 29.460 0.033 0.000 1.136 7 W HN 0.175 nan 8.180 nan 0.000 0.526 8 Q N 0.520 120.484 119.800 0.274 0.000 2.084 8 Q HA -0.210 4.020 4.340 -0.183 0.000 0.202 8 Q C 2.109 178.228 176.000 0.198 0.000 0.978 8 Q CA 1.580 57.505 55.803 0.203 0.000 0.844 8 Q CB -0.397 28.418 28.738 0.128 0.000 0.898 8 Q HN 0.370 nan 8.270 nan 0.000 0.426 9 L N -0.516 120.797 121.223 0.149 0.000 2.046 9 L HA -0.200 4.030 4.340 -0.183 0.000 0.208 9 L C 2.371 179.386 176.870 0.243 0.000 1.077 9 L CA 0.804 55.739 54.840 0.158 0.000 0.747 9 L CB -0.462 41.643 42.059 0.077 0.000 0.896 9 L HN 0.141 nan 8.230 nan 0.000 0.432 10 V N 0.164 120.216 119.914 0.230 0.000 2.261 10 V HA -0.291 3.720 4.120 -0.183 0.000 0.246 10 V C 2.275 178.564 176.094 0.325 0.000 1.047 10 V CA 1.782 64.251 62.300 0.282 0.000 1.015 10 V CB -0.341 31.640 31.823 0.263 0.000 0.642 10 V HN 0.362 nan 8.190 nan 0.000 0.446 11 L N -1.015 120.395 121.223 0.312 0.000 2.313 11 L HA -0.074 4.156 4.340 -0.183 0.000 0.214 11 L C 2.435 179.449 176.870 0.241 0.000 1.119 11 L CA 1.032 56.039 54.840 0.278 0.000 0.809 11 L CB -0.654 41.534 42.059 0.215 0.000 0.933 11 L HN 0.445 nan 8.230 nan 0.000 0.449 12 H N -0.408 118.754 119.070 0.153 0.000 2.357 12 H HA -0.147 4.298 4.556 -0.185 0.000 0.301 12 H C 2.152 177.517 175.328 0.061 0.000 1.082 12 H CA 1.842 57.948 56.048 0.096 0.000 1.342 12 H CB 0.110 29.924 29.762 0.088 0.000 1.389 12 H HN 0.026 nan 8.280 nan 0.000 0.511 13 V N 0.253 120.245 119.914 0.130 0.000 2.453 13 V HA -0.171 3.840 4.120 -0.183 0.000 0.247 13 V C 2.097 178.098 176.094 -0.155 0.000 1.048 13 V CA 1.695 63.983 62.300 -0.020 0.000 1.049 13 V CB -0.534 31.388 31.823 0.166 0.000 0.672 13 V HN 0.695 nan 8.190 nan 0.000 0.457 14 W N 0.450 121.672 121.300 -0.130 0.000 2.374 14 W HA -0.171 4.388 4.660 -0.169 0.000 0.288 14 W C 2.275 178.663 176.519 -0.218 0.000 1.218 14 W CA 1.615 58.860 57.345 -0.167 0.000 1.245 14 W CB -0.239 29.178 29.460 -0.072 0.000 1.126 14 W HN 0.417 nan 8.180 nan 0.000 0.545 15 A N 0.742 123.489 122.820 -0.121 0.000 2.019 15 A HA -0.209 4.001 4.320 -0.183 0.000 0.219 15 A C 1.934 179.309 177.584 -0.348 0.000 1.164 15 A CA 1.485 53.405 52.037 -0.196 0.000 0.644 15 A CB -0.545 18.367 19.000 -0.146 0.000 0.805 15 A HN 0.090 nan 8.150 nan 0.000 0.449 16 K N -0.266 119.845 120.400 -0.481 0.000 2.148 16 K HA 0.000 4.210 4.320 -0.183 0.000 0.204 16 K C 1.870 178.092 176.600 -0.629 0.000 1.050 16 K CA 1.085 57.032 56.287 -0.566 0.000 0.942 16 K CB -0.832 31.163 32.500 -0.842 0.000 0.724 16 K HN 0.361 nan 8.250 nan 0.000 0.446 17 V N 1.876 121.258 119.914 -0.886 0.000 2.427 17 V HA -0.163 3.847 4.120 -0.183 0.000 0.248 17 V C 1.796 177.363 176.094 -0.878 0.000 1.051 17 V CA 1.516 63.081 62.300 -1.225 0.000 1.048 17 V CB -0.400 30.365 31.823 -1.763 0.000 0.666 17 V HN 0.357 nan 8.190 nan 0.000 0.456 18 E N 0.150 119.946 120.200 -0.674 0.000 2.516 18 E HA -0.021 4.219 4.350 -0.183 0.000 0.199 18 E C 2.047 178.515 176.600 -0.219 0.000 1.069 18 E CA 0.672 56.839 56.400 -0.389 0.000 0.876 18 E CB -0.113 29.428 29.700 -0.263 0.000 0.843 18 E HN 0.608 nan 8.360 nan 0.000 0.530 19 A N 1.340 124.038 122.820 -0.203 0.000 2.119 19 A HA -0.102 4.108 4.320 -0.183 0.000 0.217 19 A C 0.977 178.536 177.584 -0.041 0.000 1.153 19 A CA 0.872 52.852 52.037 -0.094 0.000 0.692 19 A CB 0.352 19.314 19.000 -0.063 0.000 0.799 19 A HN 0.092 nan 8.150 nan 0.000 0.458 20 D N -1.373 119.010 120.400 -0.027 0.000 3.118 20 D HA 0.227 4.757 4.640 -0.183 0.000 0.259 20 D C 0.682 177.036 176.300 0.090 0.000 1.292 20 D CA -0.185 53.846 54.000 0.052 0.000 0.784 20 D CB 0.030 40.892 40.800 0.103 0.000 1.413 20 D HN -0.120 nan 8.370 nan 0.000 0.583 21 V N 1.234 121.121 119.914 -0.045 0.000 2.287 21 V HA -0.209 3.801 4.120 -0.183 0.000 0.248 21 V C 2.655 178.752 176.094 0.005 0.000 1.053 21 V CA 2.343 64.593 62.300 -0.083 0.000 1.027 21 V CB -0.726 31.049 31.823 -0.079 0.000 0.646 21 V HN 0.535 nan 8.190 nan 0.000 0.447 22 A N 0.441 123.266 122.820 0.007 0.000 1.933 22 A HA -0.088 4.122 4.320 -0.183 0.000 0.218 22 A C 2.406 179.987 177.584 -0.005 0.000 1.175 22 A CA 1.971 54.009 52.037 0.002 0.000 0.628 22 A CB -1.182 17.818 19.000 0.000 0.000 0.814 22 A HN 0.543 nan 8.150 nan 0.000 0.444 23 G N -1.289 107.510 108.800 -0.001 0.000 2.402 23 G HA2 -0.194 3.656 3.960 -0.183 0.000 0.216 23 G HA3 -0.194 3.656 3.960 -0.183 0.000 0.216 23 G C 1.363 176.202 174.900 -0.101 0.000 1.162 23 G CA 1.228 46.290 45.100 -0.065 0.000 0.777 23 G HN 0.676 nan 8.290 nan 0.000 0.539 24 H N 0.219 119.222 119.070 -0.112 0.000 2.353 24 H HA 0.004 4.451 4.556 -0.182 0.000 0.300 24 H C 2.834 178.097 175.328 -0.109 0.000 1.090 24 H CA 1.513 57.487 56.048 -0.123 0.000 1.327 24 H CB -0.353 29.308 29.762 -0.168 0.000 1.383 24 H HN 0.356 nan 8.280 nan 0.000 0.508 25 G N -0.058 108.761 108.800 0.031 0.000 2.422 25 G HA2 -0.262 3.588 3.960 -0.183 0.000 0.218 25 G HA3 -0.262 3.588 3.960 -0.183 0.000 0.218 25 G C 1.480 176.323 174.900 -0.095 0.000 1.146 25 G CA 0.651 45.734 45.100 -0.029 0.000 0.769 25 G HN 0.400 nan 8.290 nan 0.000 0.547 26 Q N 0.106 119.848 119.800 -0.097 0.000 2.050 26 Q HA -0.108 4.122 4.340 -0.183 0.000 0.202 26 Q C 2.274 178.182 176.000 -0.154 0.000 0.980 26 Q CA 1.512 57.233 55.803 -0.136 0.000 0.840 26 Q CB -0.093 28.582 28.738 -0.104 0.000 0.898 26 Q HN 0.326 nan 8.270 nan 0.000 0.424 27 D N 0.400 120.722 120.400 -0.130 0.000 2.117 27 D HA -0.129 4.401 4.640 -0.183 0.000 0.197 27 D C 1.822 178.046 176.300 -0.126 0.000 0.987 27 D CA 0.996 54.921 54.000 -0.125 0.000 0.829 27 D CB -0.135 40.587 40.800 -0.130 0.000 0.961 27 D HN 0.241 nan 8.370 nan 0.000 0.460 28 I N 0.366 120.870 120.570 -0.111 0.000 2.163 28 I HA -0.211 3.849 4.170 -0.183 0.000 0.240 28 I C 2.384 178.369 176.117 -0.220 0.000 1.081 28 I CA 0.684 61.923 61.300 -0.101 0.000 1.353 28 I CB -0.125 37.854 38.000 -0.035 0.000 1.054 28 I HN -0.039 nan 8.210 nan 0.000 0.407 29 L N 0.287 121.307 121.223 -0.338 0.000 2.083 29 L HA -0.215 4.015 4.340 -0.183 0.000 0.209 29 L C 2.505 178.824 176.870 -0.918 0.000 1.083 29 L CA 1.406 55.813 54.840 -0.721 0.000 0.752 29 L CB -0.460 41.134 42.059 -0.775 0.000 0.899 29 L HN 0.239 nan 8.230 nan 0.000 0.433 30 I N -0.451 119.832 120.570 -0.479 0.000 2.226 30 I HA -0.287 3.773 4.170 -0.183 0.000 0.245 30 I C 2.820 178.822 176.117 -0.192 0.000 1.100 30 I CA 0.930 62.070 61.300 -0.266 0.000 1.374 30 I CB -0.252 37.660 38.000 -0.147 0.000 1.057 30 I HN 0.225 nan 8.210 nan 0.000 0.413 31 R N 1.450 121.837 120.500 -0.189 0.000 2.083 31 R HA -0.206 4.025 4.340 -0.183 0.000 0.237 31 R C 2.147 178.377 176.300 -0.117 0.000 1.137 31 R CA 1.681 57.691 56.100 -0.149 0.000 0.951 31 R CB -0.964 29.252 30.300 -0.140 0.000 0.851 31 R HN 0.251 nan 8.270 nan 0.000 0.434 32 L N -0.253 120.885 121.223 -0.141 0.000 1.989 32 L HA -0.118 4.112 4.340 -0.183 0.000 0.211 32 L C 1.915 178.839 176.870 0.091 0.000 1.071 32 L CA 1.869 56.698 54.840 -0.019 0.000 0.749 32 L CB -0.743 41.245 42.059 -0.117 0.000 0.890 32 L HN 0.154 nan 8.230 nan 0.000 0.431 33 F N 0.194 120.129 119.950 -0.024 0.000 2.186 33 F HA -0.122 4.295 4.527 -0.183 0.000 0.299 33 F C 2.411 178.164 175.800 -0.079 0.000 1.090 33 F CA 1.153 59.129 58.000 -0.040 0.000 1.307 33 F CB -1.049 37.902 39.000 -0.081 0.000 1.019 33 F HN 0.145 nan 8.300 nan 0.000 0.489 34 K N -0.353 120.093 120.400 0.077 0.000 2.062 34 K HA -0.060 4.150 4.320 -0.183 0.000 0.205 34 K C 2.166 178.683 176.600 -0.138 0.000 1.051 34 K CA 1.529 57.796 56.287 -0.034 0.000 0.941 34 K CB -0.377 32.086 32.500 -0.062 0.000 0.719 34 K HN 0.053 nan 8.250 nan 0.000 0.440 35 S N -0.129 115.438 115.700 -0.221 0.000 2.436 35 S HA -0.030 4.330 4.470 -0.183 0.000 0.228 35 S C 0.295 174.378 174.600 -0.863 0.000 1.014 35 S CA 0.634 58.529 58.200 -0.508 0.000 0.950 35 S CB 0.007 62.881 63.200 -0.544 0.000 0.784 35 S HN 0.306 nan 8.310 nan 0.000 0.504 36 H N -0.498 118.443 119.070 -0.215 0.000 2.538 36 H HA 0.231 4.678 4.556 -0.182 0.000 0.239 36 H C -2.536 172.714 175.328 -0.130 0.000 1.401 36 H CA -1.498 54.362 56.048 -0.313 0.000 1.499 36 H CB 0.973 30.362 29.762 -0.621 0.000 1.624 36 H HN 0.109 nan 8.280 nan 0.000 0.524 37 P HA -0.175 nan 4.420 nan 0.000 0.222 37 P C 1.755 179.074 177.300 0.032 0.000 1.147 37 P CA 0.980 64.088 63.100 0.013 0.000 0.790 37 P CB 0.422 32.113 31.700 -0.016 0.000 0.780 38 E N 0.042 120.255 120.200 0.021 0.000 2.265 38 E HA -0.186 4.054 4.350 -0.183 0.000 0.196 38 E C 1.422 178.063 176.600 0.068 0.000 0.996 38 E CA 2.053 58.487 56.400 0.057 0.000 0.832 38 E CB -1.625 28.124 29.700 0.082 0.000 0.756 38 E HN 0.328 nan 8.360 nan 0.000 0.491 39 T N -0.346 114.220 114.554 0.020 0.000 2.857 39 T HA -0.100 4.141 4.350 -0.183 0.000 0.266 39 T C 2.004 176.956 174.700 0.420 0.000 1.048 39 T CA 0.950 63.179 62.100 0.214 0.000 1.139 39 T CB -0.399 68.650 68.868 0.303 0.000 0.874 39 T HN 0.137 nan 8.240 nan 0.000 0.455 40 L N 1.802 123.141 121.223 0.193 0.000 2.083 40 L HA 0.108 4.338 4.340 -0.183 0.000 0.209 40 L C 2.463 179.371 176.870 0.064 0.000 1.083 40 L CA 1.950 56.680 54.840 -0.183 0.000 0.752 40 L CB -1.023 40.740 42.059 -0.493 0.000 0.899 40 L HN 0.299 nan 8.230 nan 0.000 0.433 41 E N -0.481 119.777 120.200 0.096 0.000 2.265 41 E HA -0.190 4.050 4.350 -0.183 0.000 0.196 41 E C 1.793 178.469 176.600 0.128 0.000 0.996 41 E CA 0.916 57.375 56.400 0.097 0.000 0.832 41 E CB -0.058 29.701 29.700 0.098 0.000 0.756 41 E HN 0.287 nan 8.360 nan 0.000 0.491 42 K N -0.323 120.183 120.400 0.178 0.000 2.439 42 K HA -0.024 4.186 4.320 -0.183 0.000 0.197 42 K C -0.353 176.180 176.600 -0.112 0.000 1.041 42 K CA 0.332 56.645 56.287 0.043 0.000 0.970 42 K CB -0.015 32.502 32.500 0.029 0.000 0.773 42 K HN 0.150 nan 8.250 nan 0.000 0.479 43 F N 1.375 121.349 119.950 0.041 0.000 2.293 43 F HA 0.143 4.560 4.527 -0.184 0.000 0.370 43 F C 0.982 176.733 175.800 -0.082 0.000 1.090 43 F CA -0.740 57.251 58.000 -0.014 0.000 1.133 43 F CB 1.185 40.254 39.000 0.114 0.000 1.360 43 F HN -0.158 nan 8.300 nan 0.000 0.489 44 D N 1.177 121.596 120.400 0.031 0.000 2.182 44 D HA -0.182 4.349 4.640 -0.183 0.000 0.201 44 D C 2.271 178.542 176.300 -0.048 0.000 0.986 44 D CA 1.097 55.096 54.000 -0.002 0.000 0.847 44 D CB -0.030 40.755 40.800 -0.026 0.000 0.942 44 D HN 0.472 nan 8.370 nan 0.000 0.467 45 R N -0.793 119.595 120.500 -0.187 0.000 2.152 45 R HA -0.101 4.129 4.340 -0.183 0.000 0.232 45 R C 0.957 176.947 176.300 -0.517 0.000 1.117 45 R CA 1.049 56.866 56.100 -0.471 0.000 0.981 45 R CB 0.033 29.827 30.300 -0.844 0.000 0.870 45 R HN 0.134 nan 8.270 nan 0.000 0.451 46 F N -0.513 119.478 119.950 0.068 0.000 2.784 46 F HA 0.185 4.602 4.527 -0.184 0.000 0.323 46 F C 1.351 176.971 175.800 -0.300 0.000 1.085 46 F CA -0.265 57.640 58.000 -0.159 0.000 1.196 46 F CB 0.265 39.077 39.000 -0.313 0.000 1.053 46 F HN -0.065 nan 8.300 nan 0.000 0.578 47 K N 1.056 121.463 120.400 0.011 0.000 2.515 47 K HA -0.139 4.071 4.320 -0.183 0.000 0.196 47 K C 1.532 178.109 176.600 -0.038 0.000 1.038 47 K CA 1.487 57.745 56.287 -0.048 0.000 0.967 47 K CB -0.816 31.690 32.500 0.010 0.000 0.780 47 K HN 0.435 nan 8.250 nan 0.000 0.483 48 H N 0.989 120.060 119.070 0.002 0.000 2.524 48 H HA 0.071 4.518 4.556 -0.183 0.000 0.282 48 H C 0.323 175.655 175.328 0.006 0.000 1.016 48 H CA -0.026 56.024 56.048 0.004 0.000 1.270 48 H CB -0.433 29.335 29.762 0.010 0.000 1.394 48 H HN 0.128 nan 8.280 nan 0.000 0.568 49 L N 2.165 123.082 121.223 -0.510 0.000 2.360 49 L HA 0.087 4.317 4.340 -0.183 0.000 0.276 49 L C 0.842 177.623 176.870 -0.148 0.000 1.121 49 L CA -0.125 54.529 54.840 -0.310 0.000 0.845 49 L CB 0.847 42.708 42.059 -0.331 0.000 1.143 49 L HN 0.048 nan 8.230 nan 0.000 0.452 50 K N 0.953 121.310 120.400 -0.072 0.000 2.412 50 K HA 0.183 4.393 4.320 -0.183 0.000 0.202 50 K C 0.465 177.045 176.600 -0.032 0.000 1.102 50 K CA 0.229 56.490 56.287 -0.043 0.000 1.027 50 K CB 1.006 33.496 32.500 -0.016 0.000 0.931 50 K HN 0.741 nan 8.250 nan 0.000 0.557 51 T N -2.737 111.800 114.554 -0.029 0.000 2.906 51 T HA 0.300 4.540 4.350 -0.183 0.000 0.295 51 T C 0.951 175.639 174.700 -0.021 0.000 1.075 51 T CA -0.742 61.345 62.100 -0.021 0.000 1.005 51 T CB 2.723 71.583 68.868 -0.014 0.000 1.136 51 T HN 0.018 nan 8.240 nan 0.000 0.498 52 E N 0.736 120.924 120.200 -0.019 0.000 2.110 52 E HA -0.116 4.125 4.350 -0.183 0.000 0.193 52 E C 2.198 178.785 176.600 -0.022 0.000 0.988 52 E CA 1.362 57.750 56.400 -0.021 0.000 0.804 52 E CB -0.487 29.197 29.700 -0.027 0.000 0.745 52 E HN 0.783 nan 8.360 nan 0.000 0.458 53 A N 0.928 123.737 122.820 -0.018 0.000 1.933 53 A HA -0.220 3.991 4.320 -0.183 0.000 0.218 53 A C 1.911 179.490 177.584 -0.009 0.000 1.175 53 A CA 1.626 53.654 52.037 -0.015 0.000 0.628 53 A CB -0.454 18.540 19.000 -0.010 0.000 0.814 53 A HN 0.330 nan 8.150 nan 0.000 0.444 54 E N -0.654 119.542 120.200 -0.007 0.000 2.072 54 E HA -0.167 4.073 4.350 -0.183 0.000 0.191 54 E C 2.088 178.683 176.600 -0.009 0.000 0.985 54 E CA 1.418 57.819 56.400 0.002 0.000 0.801 54 E CB -0.265 29.435 29.700 -0.000 0.000 0.750 54 E HN 0.673 nan 8.360 nan 0.000 0.452 55 M N 0.558 120.142 119.600 -0.026 0.000 2.086 55 M HA -0.192 4.178 4.480 -0.183 0.000 0.261 55 M C 2.138 178.414 176.300 -0.040 0.000 1.067 55 M CA 1.535 56.813 55.300 -0.036 0.000 1.116 55 M CB -0.192 32.400 32.600 -0.013 0.000 1.348 55 M HN -0.079 nan 8.290 nan 0.000 0.407 56 K N 0.183 120.562 120.400 -0.035 0.000 2.209 56 K HA -0.050 4.160 4.320 -0.183 0.000 0.204 56 K C 1.833 178.420 176.600 -0.021 0.000 1.048 56 K CA 1.248 57.512 56.287 -0.038 0.000 0.940 56 K CB -0.153 32.325 32.500 -0.036 0.000 0.729 56 K HN 0.306 nan 8.250 nan 0.000 0.451 57 A N 0.774 123.591 122.820 -0.005 0.000 2.208 57 A HA 0.007 4.218 4.320 -0.183 0.000 0.209 57 A C 0.973 178.576 177.584 0.031 0.000 1.161 57 A CA 0.118 52.163 52.037 0.012 0.000 0.782 57 A CB 0.124 19.136 19.000 0.019 0.000 0.816 57 A HN 0.123 nan 8.150 nan 0.000 0.477 58 S N 0.011 115.731 115.700 0.033 0.000 2.422 58 S HA 0.236 4.596 4.470 -0.183 0.000 0.283 58 S C 0.919 175.558 174.600 0.066 0.000 1.163 58 S CA -0.211 58.035 58.200 0.075 0.000 1.054 58 S CB 0.795 64.050 63.200 0.092 0.000 0.967 58 S HN 0.442 nan 8.310 nan 0.000 0.499 59 E N 3.914 124.163 120.200 0.081 0.000 2.106 59 E HA -0.115 4.125 4.350 -0.183 0.000 0.192 59 E C 1.287 177.957 176.600 0.116 0.000 0.984 59 E CA 1.629 58.075 56.400 0.076 0.000 0.806 59 E CB -0.137 29.603 29.700 0.066 0.000 0.750 59 E HN 0.825 nan 8.360 nan 0.000 0.458 60 D N -0.939 119.568 120.400 0.178 0.000 2.144 60 D HA -0.144 4.386 4.640 -0.183 0.000 0.199 60 D C 1.776 178.291 176.300 0.359 0.000 0.984 60 D CA 0.747 54.912 54.000 0.275 0.000 0.834 60 D CB -0.100 40.892 40.800 0.319 0.000 0.955 60 D HN 0.249 nan 8.370 nan 0.000 0.465 61 L N 0.851 122.187 121.223 0.189 0.000 2.056 61 L HA -0.059 4.171 4.340 -0.183 0.000 0.207 61 L C 2.078 178.896 176.870 -0.087 0.000 1.078 61 L CA 1.766 56.449 54.840 -0.262 0.000 0.749 61 L CB -0.610 41.182 42.059 -0.445 0.000 0.901 61 L HN -0.078 nan 8.230 nan 0.000 0.433 62 K N -0.692 119.700 120.400 -0.014 0.000 2.057 62 K HA -0.196 4.014 4.320 -0.183 0.000 0.207 62 K C 2.183 178.810 176.600 0.044 0.000 1.049 62 K CA 1.341 57.626 56.287 -0.004 0.000 0.931 62 K CB -0.035 32.467 32.500 0.004 0.000 0.714 62 K HN 0.253 nan 8.250 nan 0.000 0.440 63 K N -0.436 120.025 120.400 0.102 0.000 2.057 63 K HA -0.207 4.003 4.320 -0.183 0.000 0.207 63 K C 2.186 178.889 176.600 0.171 0.000 1.049 63 K CA 1.711 58.076 56.287 0.130 0.000 0.931 63 K CB -0.313 32.285 32.500 0.164 0.000 0.714 63 K HN 0.314 nan 8.250 nan 0.000 0.440 64 H N -0.007 119.153 119.070 0.150 0.000 2.423 64 H HA -0.037 4.410 4.556 -0.182 0.000 0.297 64 H C 1.922 177.311 175.328 0.102 0.000 1.075 64 H CA 1.674 57.835 56.048 0.187 0.000 1.342 64 H CB -0.394 29.592 29.762 0.374 0.000 1.395 64 H HN 0.297 nan 8.280 nan 0.000 0.530 65 G N -0.367 108.431 108.800 -0.002 0.000 2.442 65 G HA2 -0.237 3.613 3.960 -0.183 0.000 0.219 65 G HA3 -0.237 3.613 3.960 -0.183 0.000 0.219 65 G C 1.814 176.686 174.900 -0.047 0.000 1.141 65 G CA 1.175 46.236 45.100 -0.064 0.000 0.763 65 G HN 0.374 nan 8.290 nan 0.000 0.554 66 V N 0.816 120.720 119.914 -0.016 0.000 2.358 66 V HA -0.168 3.842 4.120 -0.183 0.000 0.246 66 V C 3.141 179.230 176.094 -0.009 0.000 1.047 66 V CA 2.298 64.599 62.300 0.001 0.000 1.035 66 V CB -0.898 30.937 31.823 0.020 0.000 0.658 66 V HN 0.384 nan 8.190 nan 0.000 0.452 67 T N 0.160 114.688 114.554 -0.042 0.000 2.665 67 T HA -0.201 4.039 4.350 -0.183 0.000 0.268 67 T C 1.940 176.597 174.700 -0.073 0.000 1.035 67 T CA 1.860 63.926 62.100 -0.056 0.000 1.151 67 T CB -0.293 68.521 68.868 -0.090 0.000 0.862 67 T HN 0.280 nan 8.240 nan 0.000 0.438 68 V N 1.399 121.221 119.914 -0.154 0.000 2.295 68 V HA -0.099 3.912 4.120 -0.183 0.000 0.246 68 V C 2.481 178.581 176.094 0.010 0.000 1.049 68 V CA 1.514 63.775 62.300 -0.064 0.000 1.024 68 V CB -0.627 31.160 31.823 -0.059 0.000 0.648 68 V HN 0.448 nan 8.190 nan 0.000 0.447 69 L N -0.532 120.720 121.223 0.048 0.000 2.217 69 L HA -0.113 4.117 4.340 -0.183 0.000 0.211 69 L C 2.566 179.560 176.870 0.207 0.000 1.107 69 L CA 1.470 56.415 54.840 0.175 0.000 0.783 69 L CB -0.948 41.213 42.059 0.170 0.000 0.919 69 L HN 0.368 nan 8.230 nan 0.000 0.442 70 T N 0.194 114.813 114.554 0.109 0.000 2.708 70 T HA -0.146 4.094 4.350 -0.183 0.000 0.266 70 T C 2.074 176.806 174.700 0.054 0.000 1.037 70 T CA 1.377 63.535 62.100 0.096 0.000 1.146 70 T CB -0.150 68.755 68.868 0.061 0.000 0.865 70 T HN 0.438 nan 8.240 nan 0.000 0.435 71 A N 1.216 124.053 122.820 0.029 0.000 1.902 71 A HA -0.009 4.201 4.320 -0.183 0.000 0.217 71 A C 2.237 179.783 177.584 -0.063 0.000 1.181 71 A CA 1.259 53.299 52.037 0.004 0.000 0.623 71 A CB -0.782 18.234 19.000 0.027 0.000 0.818 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.109 121.264 121.223 -0.115 0.000 2.056 72 L HA 0.018 4.248 4.340 -0.183 0.000 0.207 72 L C 2.399 179.001 176.870 -0.447 0.000 1.078 72 L CA 2.290 56.943 54.840 -0.313 0.000 0.749 72 L CB -1.131 40.717 42.059 -0.352 0.000 0.901 72 L HN 0.296 nan 8.230 nan 0.000 0.433 73 G N -1.016 107.584 108.800 -0.332 0.000 2.442 73 G HA2 -0.272 3.578 3.960 -0.183 0.000 0.219 73 G HA3 -0.272 3.578 3.960 -0.183 0.000 0.219 73 G C 1.601 176.344 174.900 -0.262 0.000 1.141 73 G CA 0.834 45.657 45.100 -0.461 0.000 0.763 73 G HN 0.635 nan 8.290 nan 0.000 0.554 74 A N 0.583 123.335 122.820 -0.114 0.000 1.933 74 A HA 0.067 4.277 4.320 -0.183 0.000 0.218 74 A C 2.394 179.925 177.584 -0.087 0.000 1.175 74 A CA 1.240 53.235 52.037 -0.070 0.000 0.628 74 A CB -0.312 18.675 19.000 -0.021 0.000 0.814 74 A HN 0.385 nan 8.150 nan 0.000 0.444 75 I N -0.396 120.109 120.570 -0.107 0.000 2.202 75 I HA -0.246 3.814 4.170 -0.183 0.000 0.242 75 I C 2.339 178.414 176.117 -0.071 0.000 1.091 75 I CA 1.098 62.369 61.300 -0.047 0.000 1.368 75 I CB -0.284 37.679 38.000 -0.060 0.000 1.058 75 I HN 0.283 nan 8.210 nan 0.000 0.410 76 L N 0.356 121.449 121.223 -0.217 0.000 2.083 76 L HA -0.213 4.017 4.340 -0.183 0.000 0.209 76 L C 2.305 179.037 176.870 -0.230 0.000 1.083 76 L CA 1.443 56.173 54.840 -0.184 0.000 0.752 76 L CB -0.543 41.284 42.059 -0.386 0.000 0.899 76 L HN 0.180 nan 8.230 nan 0.000 0.433 77 K N -0.268 120.003 120.400 -0.215 0.000 2.442 77 K HA -0.082 4.128 4.320 -0.183 0.000 0.198 77 K C 1.648 178.119 176.600 -0.215 0.000 1.042 77 K CA 0.485 56.666 56.287 -0.177 0.000 0.958 77 K CB 0.121 32.560 32.500 -0.101 0.000 0.766 77 K HN 0.108 nan 8.250 nan 0.000 0.474 78 K N 0.850 121.126 120.400 -0.206 0.000 2.459 78 K HA 0.016 4.226 4.320 -0.183 0.000 0.193 78 K C -0.029 176.346 176.600 -0.374 0.000 1.030 78 K CA 0.334 56.508 56.287 -0.187 0.000 1.026 78 K CB 0.141 32.608 32.500 -0.054 0.000 0.809 78 K HN 0.070 nan 8.250 nan 0.000 0.504 79 K N -0.020 119.887 120.400 -0.821 0.000 3.148 79 K HA -0.253 3.958 4.320 -0.183 0.000 0.267 79 K C 0.679 176.708 176.600 -0.950 0.000 0.996 79 K CA 0.278 55.471 56.287 -1.824 0.000 0.737 79 K CB -1.892 29.712 32.500 -1.494 0.000 1.308 79 K HN 0.507 nan 8.250 nan 0.000 0.470 80 G N -0.476 107.986 108.800 -0.563 0.000 2.268 80 G HA2 -0.322 3.528 3.960 -0.183 0.000 0.240 80 G HA3 -0.322 3.528 3.960 -0.183 0.000 0.240 80 G C -0.057 174.318 174.900 -0.875 0.000 1.010 80 G CA 0.394 45.160 45.100 -0.556 0.000 0.618 80 G HN 0.580 nan 8.290 nan 0.000 0.516 81 H N 1.177 119.997 119.070 -0.417 0.000 2.638 81 H HA 0.439 5.004 4.556 0.014 0.000 0.232 81 H C 1.337 176.584 175.328 -0.135 0.000 1.756 81 H CA 0.469 56.369 56.048 -0.247 0.000 1.234 81 H CB -0.539 29.121 29.762 -0.170 0.000 1.616 81 H HN 0.788 nan 8.280 nan 0.000 0.510 82 H N -1.112 117.968 119.070 0.016 0.000 2.528 82 H HA 0.125 4.611 4.556 -0.117 0.000 0.282 82 H C 1.268 176.608 175.328 0.020 0.000 1.097 82 H CA -0.054 56.002 56.048 0.015 0.000 1.121 82 H CB 0.629 30.401 29.762 0.016 0.000 1.590 82 H HN 0.328 nan 8.280 nan 0.000 0.553 83 E N 2.719 123.050 120.200 0.218 0.000 2.070 83 E HA -0.213 4.028 4.350 -0.183 0.000 0.197 83 E C 2.331 178.986 176.600 0.092 0.000 1.004 83 E CA 2.133 58.620 56.400 0.145 0.000 0.805 83 E CB -0.289 29.464 29.700 0.088 0.000 0.744 83 E HN 0.543 nan 8.360 nan 0.000 0.451 84 A N 0.005 122.871 122.820 0.078 0.000 1.972 84 A HA -0.149 4.061 4.320 -0.183 0.000 0.219 84 A C 1.998 179.611 177.584 0.049 0.000 1.169 84 A CA 1.747 53.815 52.037 0.052 0.000 0.635 84 A CB -0.513 18.512 19.000 0.041 0.000 0.810 84 A HN 0.272 nan 8.150 nan 0.000 0.446 85 E N -0.582 119.655 120.200 0.062 0.000 2.158 85 E HA -0.007 4.233 4.350 -0.183 0.000 0.191 85 E C 1.623 178.240 176.600 0.028 0.000 0.982 85 E CA 0.471 56.899 56.400 0.046 0.000 0.823 85 E CB -0.185 29.546 29.700 0.052 0.000 0.766 85 E HN 0.413 nan 8.360 nan 0.000 0.468 86 L N 0.794 122.021 121.223 0.007 0.000 2.240 86 L HA 0.002 4.232 4.340 -0.183 0.000 0.211 86 L C 1.870 178.732 176.870 -0.013 0.000 1.106 86 L CA 1.324 56.140 54.840 -0.041 0.000 0.793 86 L CB -0.519 41.471 42.059 -0.115 0.000 0.927 86 L HN 0.017 nan 8.230 nan 0.000 0.446 87 K N 0.040 120.446 120.400 0.010 0.000 2.015 87 K HA -0.190 4.020 4.320 -0.183 0.000 0.216 87 K C -0.414 176.193 176.600 0.012 0.000 1.052 87 K CA 2.153 58.447 56.287 0.011 0.000 0.937 87 K CB -1.065 31.445 32.500 0.017 0.000 0.719 87 K HN 0.285 nan 8.250 nan 0.000 0.446 88 P HA -0.139 nan 4.420 nan 0.000 0.219 88 P C 1.502 178.840 177.300 0.063 0.000 1.150 88 P CA 0.957 64.077 63.100 0.033 0.000 0.814 88 P CB 0.027 31.753 31.700 0.044 0.000 0.787 89 L N 0.331 121.598 121.223 0.072 0.000 2.027 89 L HA -0.039 4.191 4.340 -0.183 0.000 0.206 89 L C 2.525 179.469 176.870 0.123 0.000 1.074 89 L CA 2.049 56.955 54.840 0.110 0.000 0.745 89 L CB -1.485 40.590 42.059 0.026 0.000 0.898 89 L HN -0.105 nan 8.230 nan 0.000 0.433 90 A N -1.167 121.685 122.820 0.053 0.000 1.902 90 A HA -0.260 3.950 4.320 -0.183 0.000 0.217 90 A C 2.181 179.761 177.584 -0.007 0.000 1.181 90 A CA 1.845 53.948 52.037 0.110 0.000 0.623 90 A CB -0.595 18.454 19.000 0.083 0.000 0.818 90 A HN 0.651 nan 8.150 nan 0.000 0.443 91 Q N 0.079 119.850 119.800 -0.049 0.000 2.050 91 Q HA -0.170 4.060 4.340 -0.183 0.000 0.202 91 Q C 2.536 178.415 176.000 -0.202 0.000 0.980 91 Q CA 2.150 57.865 55.803 -0.146 0.000 0.840 91 Q CB -0.313 28.371 28.738 -0.090 0.000 0.898 91 Q HN 0.865 nan 8.270 nan 0.000 0.424 92 S N -0.165 115.483 115.700 -0.087 0.000 2.368 92 S HA -0.176 4.184 4.470 -0.183 0.000 0.224 92 S C 1.591 175.978 174.600 -0.354 0.000 1.029 92 S CA 1.253 59.306 58.200 -0.245 0.000 0.988 92 S CB -0.424 62.695 63.200 -0.136 0.000 0.838 92 S HN 0.394 nan 8.310 nan 0.000 0.462 93 H N 1.906 120.912 119.070 -0.108 0.000 2.395 93 H HA 0.389 4.837 4.556 -0.180 0.000 0.299 93 H C 2.478 177.664 175.328 -0.236 0.000 1.070 93 H CA 1.192 57.257 56.048 0.029 0.000 1.356 93 H CB -0.629 29.269 29.762 0.226 0.000 1.401 93 H HN 0.575 nan 8.280 nan 0.000 0.524 94 A N -0.093 122.390 122.820 -0.562 0.000 1.854 94 A HA -0.135 4.075 4.320 -0.183 0.000 0.214 94 A C 2.434 179.356 177.584 -1.104 0.000 1.192 94 A CA 2.095 53.389 52.037 -1.238 0.000 0.611 94 A CB -0.799 17.101 19.000 -1.833 0.000 0.832 94 A HN 0.553 nan 8.150 nan 0.000 0.442 95 T N -3.395 110.640 114.554 -0.866 0.000 3.040 95 T HA 0.134 4.374 4.350 -0.183 0.000 0.252 95 T C 1.732 176.235 174.700 -0.328 0.000 1.064 95 T CA 1.287 63.010 62.100 -0.629 0.000 1.110 95 T CB 0.091 68.702 68.868 -0.427 0.000 0.921 95 T HN 0.428 nan 8.240 nan 0.000 0.480 96 K N -0.415 119.746 120.400 -0.399 0.000 2.225 96 K HA 0.105 4.315 4.320 -0.183 0.000 0.204 96 K C 2.158 178.573 176.600 -0.308 0.000 1.047 96 K CA 0.182 56.246 56.287 -0.370 0.000 0.970 96 K CB 0.169 32.343 32.500 -0.544 0.000 0.939 96 K HN 0.269 nan 8.250 nan 0.000 0.472 97 H N 1.587 120.519 119.070 -0.230 0.000 2.535 97 H HA 0.140 4.585 4.556 -0.184 0.000 0.273 97 H C -0.128 175.091 175.328 -0.180 0.000 0.983 97 H CA 0.658 56.558 56.048 -0.247 0.000 1.238 97 H CB 0.399 29.918 29.762 -0.405 0.000 1.412 97 H HN 0.120 nan 8.280 nan 0.000 0.562 98 K N 0.386 120.735 120.400 -0.086 0.000 3.239 98 K HA -0.130 4.080 4.320 -0.183 0.000 0.270 98 K C -0.667 175.915 176.600 -0.030 0.000 1.049 98 K CA 0.252 56.507 56.287 -0.053 0.000 0.769 98 K CB -2.129 30.364 32.500 -0.013 0.000 1.305 98 K HN 0.232 nan 8.250 nan 0.000 0.469 99 I N 1.424 122.006 120.570 0.019 0.000 2.307 99 I HA 0.225 4.286 4.170 -0.183 0.000 0.289 99 I C -1.823 174.316 176.117 0.037 0.000 1.021 99 I CA -2.786 58.538 61.300 0.041 0.000 1.224 99 I CB 0.640 38.784 38.000 0.241 0.000 1.376 99 I HN -0.118 nan 8.210 nan 0.000 0.470 100 P HA 0.143 nan 4.420 nan 0.000 0.267 100 P C 1.411 178.613 177.300 -0.163 0.000 1.200 100 P CA -0.303 62.676 63.100 -0.202 0.000 0.772 100 P CB 1.017 32.419 31.700 -0.497 0.000 0.855 101 I N 1.647 122.101 120.570 -0.194 0.000 2.248 101 I HA -0.256 3.804 4.170 -0.183 0.000 0.248 101 I C 2.009 177.990 176.117 -0.228 0.000 1.107 101 I CA 1.883 62.997 61.300 -0.310 0.000 1.373 101 I CB -1.088 36.703 38.000 -0.349 0.000 1.055 101 I HN 0.470 nan 8.210 nan 0.000 0.418 102 K N 0.877 121.140 120.400 -0.228 0.000 2.152 102 K HA -0.183 4.027 4.320 -0.183 0.000 0.206 102 K C 2.128 178.394 176.600 -0.557 0.000 1.048 102 K CA 1.545 57.617 56.287 -0.360 0.000 0.933 102 K CB -0.528 31.799 32.500 -0.287 0.000 0.721 102 K HN 0.419 nan 8.250 nan 0.000 0.447 103 Y N -0.100 119.926 120.300 -0.457 0.000 2.352 103 Y HA -0.115 4.324 4.550 -0.184 0.000 0.292 103 Y C 1.751 177.596 175.900 -0.091 0.000 1.136 103 Y CA 0.206 58.148 58.100 -0.263 0.000 1.227 103 Y CB 0.028 38.540 38.460 0.087 0.000 0.991 103 Y HN -0.029 nan 8.280 nan 0.000 0.545 104 L N 0.054 121.314 121.223 0.062 0.000 2.141 104 L HA -0.190 4.040 4.340 -0.183 0.000 0.209 104 L C 2.436 179.341 176.870 0.058 0.000 1.094 104 L CA 1.204 56.105 54.840 0.100 0.000 0.763 104 L CB -0.451 41.630 42.059 0.036 0.000 0.908 104 L HN 0.287 nan 8.230 nan 0.000 0.437 105 E N 0.815 120.964 120.200 -0.084 0.000 2.077 105 E HA -0.218 4.022 4.350 -0.183 0.000 0.193 105 E C 2.250 178.888 176.600 0.063 0.000 0.989 105 E CA 1.347 57.716 56.400 -0.052 0.000 0.800 105 E CB -0.135 29.478 29.700 -0.145 0.000 0.746 105 E HN 0.476 nan 8.360 nan 0.000 0.452 106 F N 0.634 120.555 119.950 -0.048 0.000 2.102 106 F HA -0.181 4.237 4.527 -0.181 0.000 0.298 106 F C 2.593 178.389 175.800 -0.007 0.000 1.105 106 F CA 0.447 58.342 58.000 -0.175 0.000 1.239 106 F CB -0.155 38.539 39.000 -0.510 0.000 0.991 106 F HN 0.113 nan 8.300 nan 0.000 0.474 107 I N -0.471 120.243 120.570 0.240 0.000 2.493 107 I HA -0.256 3.804 4.170 -0.183 0.000 0.254 107 I C 2.231 178.435 176.117 0.145 0.000 1.160 107 I CA 0.951 62.359 61.300 0.180 0.000 1.445 107 I CB -0.124 37.986 38.000 0.184 0.000 1.086 107 I HN 0.037 nan 8.210 nan 0.000 0.433 108 S N 0.703 116.489 115.700 0.144 0.000 2.382 108 S HA -0.167 4.193 4.470 -0.183 0.000 0.228 108 S C 1.788 176.479 174.600 0.151 0.000 1.027 108 S CA 1.142 59.417 58.200 0.126 0.000 0.991 108 S CB -0.224 63.051 63.200 0.124 0.000 0.823 108 S HN 0.475 nan 8.310 nan 0.000 0.469 109 E N 1.591 121.895 120.200 0.173 0.000 2.077 109 E HA -0.037 4.204 4.350 -0.183 0.000 0.193 109 E C 2.354 179.065 176.600 0.186 0.000 0.989 109 E CA 1.074 57.586 56.400 0.187 0.000 0.800 109 E CB -0.537 29.290 29.700 0.212 0.000 0.746 109 E HN 0.495 nan 8.360 nan 0.000 0.452 110 A N 1.171 124.086 122.820 0.158 0.000 1.902 110 A HA -0.146 4.064 4.320 -0.183 0.000 0.217 110 A C 2.353 180.018 177.584 0.135 0.000 1.181 110 A CA 1.107 53.214 52.037 0.116 0.000 0.623 110 A CB -0.661 18.376 19.000 0.061 0.000 0.818 110 A HN 0.169 nan 8.150 nan 0.000 0.443 111 I N -0.342 120.305 120.570 0.129 0.000 2.163 111 I HA -0.285 3.776 4.170 -0.183 0.000 0.243 111 I C 2.319 178.521 176.117 0.141 0.000 1.085 111 I CA 1.504 62.883 61.300 0.130 0.000 1.347 111 I CB -0.322 37.759 38.000 0.135 0.000 1.044 111 I HN 0.305 nan 8.210 nan 0.000 0.408 112 I N -0.330 120.360 120.570 0.200 0.000 2.226 112 I HA -0.347 3.713 4.170 -0.183 0.000 0.245 112 I C 2.716 179.006 176.117 0.288 0.000 1.100 112 I CA 1.365 62.842 61.300 0.296 0.000 1.374 112 I CB -0.655 37.542 38.000 0.329 0.000 1.057 112 I HN 0.376 nan 8.210 nan 0.000 0.413 113 H N 0.803 119.965 119.070 0.154 0.000 2.321 113 H HA -0.124 4.322 4.556 -0.184 0.000 0.300 113 H C 2.302 177.693 175.328 0.104 0.000 1.087 113 H CA 1.983 58.113 56.048 0.137 0.000 1.319 113 H CB 0.093 29.903 29.762 0.081 0.000 1.379 113 H HN 0.118 nan 8.280 nan 0.000 0.501 114 V N 1.345 121.374 119.914 0.192 0.000 2.427 114 V HA -0.226 3.784 4.120 -0.183 0.000 0.248 114 V C 3.013 179.062 176.094 -0.075 0.000 1.051 114 V CA 1.231 63.562 62.300 0.052 0.000 1.048 114 V CB -0.545 31.299 31.823 0.034 0.000 0.666 114 V HN 0.309 nan 8.190 nan 0.000 0.456 115 L N -0.567 120.591 121.223 -0.108 0.000 2.083 115 L HA -0.212 4.018 4.340 -0.183 0.000 0.209 115 L C 2.562 179.250 176.870 -0.304 0.000 1.083 115 L CA 1.946 56.604 54.840 -0.303 0.000 0.752 115 L CB -0.674 40.877 42.059 -0.848 0.000 0.899 115 L HN 0.466 nan 8.230 nan 0.000 0.433 116 H N -0.534 118.442 119.070 -0.157 0.000 2.321 116 H HA -0.133 4.313 4.556 -0.184 0.000 0.300 116 H C 2.398 177.691 175.328 -0.060 0.000 1.087 116 H CA 1.921 58.050 56.048 0.136 0.000 1.319 116 H CB 0.129 30.004 29.762 0.188 0.000 1.379 116 H HN 0.125 nan 8.280 nan 0.000 0.501 117 S N -0.002 115.581 115.700 -0.194 0.000 2.368 117 S HA -0.100 4.260 4.470 -0.183 0.000 0.225 117 S C 2.046 176.458 174.600 -0.313 0.000 1.030 117 S CA 1.441 59.491 58.200 -0.249 0.000 0.999 117 S CB -0.086 63.012 63.200 -0.170 0.000 0.844 117 S HN 0.461 nan 8.310 nan 0.000 0.459 118 R N -0.085 120.157 120.500 -0.429 0.000 2.200 118 R HA 0.106 4.336 4.340 -0.183 0.000 0.208 118 R C 0.102 175.918 176.300 -0.807 0.000 1.033 118 R CA 0.719 56.407 56.100 -0.686 0.000 1.000 118 R CB 0.138 29.857 30.300 -0.968 0.000 0.906 118 R HN 0.419 nan 8.270 nan 0.000 0.462 119 H N -0.604 118.400 119.070 -0.109 0.000 2.716 119 H HA 0.176 4.622 4.556 -0.182 0.000 0.230 119 H C -2.015 173.314 175.328 0.001 0.000 1.401 119 H CA -1.851 54.167 56.048 -0.050 0.000 1.168 119 H CB 0.878 30.610 29.762 -0.050 0.000 1.935 119 H HN 0.063 nan 8.280 nan 0.000 0.538 120 P HA -0.115 nan 4.420 nan 0.000 0.216 120 P C 1.789 179.131 177.300 0.069 0.000 1.150 120 P CA 1.295 64.365 63.100 -0.050 0.000 0.837 120 P CB -0.001 31.603 31.700 -0.161 0.000 0.786 121 G N -0.140 108.706 108.800 0.076 0.000 2.471 121 G HA2 -0.155 3.695 3.960 -0.183 0.000 0.219 121 G HA3 -0.155 3.695 3.960 -0.183 0.000 0.219 121 G C 1.034 176.018 174.900 0.139 0.000 1.125 121 G CA 0.580 45.733 45.100 0.089 0.000 0.775 121 G HN 0.250 nan 8.290 nan 0.000 0.548 122 D N -1.145 119.378 120.400 0.206 0.000 2.440 122 D HA 0.156 4.687 4.640 -0.183 0.000 0.216 122 D C -0.543 175.988 176.300 0.385 0.000 1.150 122 D CA -0.297 53.871 54.000 0.280 0.000 0.832 122 D CB 0.609 41.571 40.800 0.270 0.000 0.992 122 D HN 0.243 nan 8.370 nan 0.000 0.502 123 F N 1.203 121.224 119.950 0.118 0.000 2.556 123 F HA 0.319 4.734 4.527 -0.187 0.000 0.384 123 F C 0.803 176.685 175.800 0.138 0.000 1.493 123 F CA -0.709 57.372 58.000 0.134 0.000 1.119 123 F CB 0.547 39.645 39.000 0.162 0.000 1.280 123 F HN -0.212 nan 8.300 nan 0.000 0.525 124 G N 0.380 109.213 108.800 0.055 0.000 2.631 124 G HA2 0.336 4.186 3.960 -0.183 0.000 0.271 124 G HA3 0.336 4.186 3.960 -0.183 0.000 0.271 124 G C 1.132 175.946 174.900 -0.143 0.000 1.302 124 G CA 0.058 45.151 45.100 -0.010 0.000 1.002 124 G HN 0.446 nan 8.290 nan 0.000 0.519 125 A N -0.257 122.503 122.820 -0.101 0.000 1.933 125 A HA -0.091 4.120 4.320 -0.183 0.000 0.218 125 A C 2.078 179.566 177.584 -0.160 0.000 1.175 125 A CA 2.329 54.283 52.037 -0.138 0.000 0.628 125 A CB -0.608 18.343 19.000 -0.081 0.000 0.814 125 A HN 0.717 nan 8.150 nan 0.000 0.444 126 D N 0.750 121.081 120.400 -0.115 0.000 2.104 126 D HA -0.106 4.424 4.640 -0.183 0.000 0.194 126 D C 1.822 178.042 176.300 -0.133 0.000 0.994 126 D CA 1.813 55.752 54.000 -0.100 0.000 0.830 126 D CB -0.926 39.837 40.800 -0.061 0.000 0.959 126 D HN 0.390 nan 8.370 nan 0.000 0.452 127 A N 0.242 122.965 122.820 -0.161 0.000 1.968 127 A HA -0.166 4.044 4.320 -0.183 0.000 0.217 127 A C 2.302 179.629 177.584 -0.428 0.000 1.169 127 A CA 1.471 53.413 52.037 -0.160 0.000 0.638 127 A CB -0.682 18.313 19.000 -0.008 0.000 0.812 127 A HN 0.284 nan 8.150 nan 0.000 0.446 128 Q N -0.639 118.694 119.800 -0.778 0.000 2.084 128 Q HA -0.116 4.115 4.340 -0.183 0.000 0.202 128 Q C 2.184 178.018 176.000 -0.277 0.000 0.978 128 Q CA 1.373 56.702 55.803 -0.790 0.000 0.844 128 Q CB -0.438 27.942 28.738 -0.596 0.000 0.898 128 Q HN 0.676 nan 8.270 nan 0.000 0.426 129 G N 0.387 109.064 108.800 -0.204 0.000 2.408 129 G HA2 -0.197 3.653 3.960 -0.183 0.000 0.217 129 G HA3 -0.197 3.653 3.960 -0.183 0.000 0.217 129 G C 1.450 176.289 174.900 -0.102 0.000 1.150 129 G CA 0.776 45.805 45.100 -0.118 0.000 0.776 129 G HN 0.413 nan 8.290 nan 0.000 0.542 130 A N 0.329 123.083 122.820 -0.110 0.000 1.898 130 A HA 0.067 4.277 4.320 -0.183 0.000 0.216 130 A C 2.291 179.825 177.584 -0.083 0.000 1.181 130 A CA 2.098 54.064 52.037 -0.119 0.000 0.620 130 A CB -0.335 18.608 19.000 -0.096 0.000 0.819 130 A HN 0.378 nan 8.150 nan 0.000 0.442 131 M N 0.767 120.387 119.600 0.034 0.000 2.175 131 M HA -0.112 4.258 4.480 -0.183 0.000 0.264 131 M C 1.730 178.082 176.300 0.086 0.000 1.063 131 M CA 1.894 57.278 55.300 0.140 0.000 1.119 131 M CB -0.834 32.023 32.600 0.429 0.000 1.377 131 M HN 0.602 nan 8.290 nan 0.000 0.415 132 N N -0.087 118.645 118.700 0.054 0.000 2.120 132 N HA -0.205 4.425 4.740 -0.183 0.000 0.188 132 N C 1.562 177.073 175.510 0.002 0.000 1.024 132 N CA 1.394 54.468 53.050 0.040 0.000 0.852 132 N CB -0.008 38.488 38.487 0.015 0.000 1.003 132 N HN 0.469 nan 8.380 nan 0.000 0.424 133 K N 0.410 120.777 120.400 -0.054 0.000 2.057 133 K HA -0.063 4.148 4.320 -0.183 0.000 0.207 133 K C 2.151 178.693 176.600 -0.097 0.000 1.049 133 K CA 1.218 57.450 56.287 -0.093 0.000 0.931 133 K CB -0.129 32.273 32.500 -0.164 0.000 0.714 133 K HN 0.213 nan 8.250 nan 0.000 0.440 134 A N 1.313 124.054 122.820 -0.132 0.000 1.930 134 A HA -0.106 4.105 4.320 -0.183 0.000 0.217 134 A C 2.080 179.715 177.584 0.084 0.000 1.175 134 A CA 1.186 53.180 52.037 -0.071 0.000 0.627 134 A CB -0.521 18.442 19.000 -0.063 0.000 0.815 134 A HN 0.150 nan 8.150 nan 0.000 0.443 135 L N -0.862 120.401 121.223 0.068 0.000 2.156 135 L HA -0.121 4.109 4.340 -0.183 0.000 0.208 135 L C 2.520 179.492 176.870 0.170 0.000 1.095 135 L CA 1.035 55.945 54.840 0.116 0.000 0.770 135 L CB -0.541 41.565 42.059 0.077 0.000 0.914 135 L HN 0.445 nan 8.230 nan 0.000 0.439 136 E N 0.261 120.517 120.200 0.093 0.000 2.077 136 E HA -0.260 3.980 4.350 -0.183 0.000 0.193 136 E C 2.147 178.793 176.600 0.077 0.000 0.989 136 E CA 1.218 57.657 56.400 0.065 0.000 0.800 136 E CB -0.147 29.567 29.700 0.023 0.000 0.746 136 E HN 0.262 nan 8.360 nan 0.000 0.452 137 L N 0.751 122.037 121.223 0.105 0.000 2.046 137 L HA -0.166 4.064 4.340 -0.183 0.000 0.208 137 L C 2.149 179.133 176.870 0.191 0.000 1.077 137 L CA 1.502 56.430 54.840 0.148 0.000 0.747 137 L CB -0.621 41.559 42.059 0.201 0.000 0.896 137 L HN 0.094 nan 8.230 nan 0.000 0.432 138 F N 0.361 120.341 119.950 0.049 0.000 2.065 138 F HA -0.279 4.132 4.527 -0.193 0.000 0.298 138 F C 2.539 178.279 175.800 -0.100 0.000 1.112 138 F CA 1.923 59.877 58.000 -0.077 0.000 1.212 138 F CB -0.236 38.714 39.000 -0.083 0.000 0.975 138 F HN -0.002 nan 8.300 nan 0.000 0.476 139 R N 0.393 120.831 120.500 -0.103 0.000 2.075 139 R HA -0.169 4.061 4.340 -0.183 0.000 0.232 139 R C 2.384 178.543 176.300 -0.235 0.000 1.126 139 R CA 1.586 57.529 56.100 -0.262 0.000 0.963 139 R CB -0.519 29.732 30.300 -0.083 0.000 0.858 139 R HN 0.354 nan 8.270 nan 0.000 0.435 140 K N 0.983 121.315 120.400 -0.115 0.000 2.032 140 K HA -0.187 4.023 4.320 -0.183 0.000 0.209 140 K C 1.181 177.721 176.600 -0.099 0.000 1.048 140 K CA 2.072 58.308 56.287 -0.084 0.000 0.927 140 K CB 0.021 32.508 32.500 -0.021 0.000 0.712 140 K HN 0.002 nan 8.250 nan 0.000 0.441 141 D N 0.676 121.021 120.400 -0.092 0.000 2.149 141 D HA -0.083 4.447 4.640 -0.183 0.000 0.201 141 D C 1.960 178.163 176.300 -0.161 0.000 0.972 141 D CA 0.674 54.633 54.000 -0.068 0.000 0.835 141 D CB 0.013 40.847 40.800 0.057 0.000 0.966 141 D HN 0.214 nan 8.370 nan 0.000 0.476 142 I N 1.181 121.551 120.570 -0.333 0.000 2.226 142 I HA -0.185 3.876 4.170 -0.183 0.000 0.245 142 I C 2.356 178.308 176.117 -0.275 0.000 1.100 142 I CA 0.677 61.762 61.300 -0.358 0.000 1.374 142 I CB -0.921 36.689 38.000 -0.651 0.000 1.057 142 I HN -0.104 nan 8.210 nan 0.000 0.413 143 A N 0.891 123.521 122.820 -0.316 0.000 1.933 143 A HA -0.112 4.099 4.320 -0.183 0.000 0.218 143 A C 2.564 180.116 177.584 -0.054 0.000 1.175 143 A CA 1.788 53.679 52.037 -0.243 0.000 0.628 143 A CB -0.615 18.262 19.000 -0.205 0.000 0.814 143 A HN 0.421 nan 8.150 nan 0.000 0.444 144 A N -0.169 122.625 122.820 -0.044 0.000 1.933 144 A HA -0.142 4.068 4.320 -0.183 0.000 0.218 144 A C 2.109 179.719 177.584 0.043 0.000 1.175 144 A CA 1.728 53.768 52.037 0.004 0.000 0.628 144 A CB -0.361 18.637 19.000 -0.003 0.000 0.814 144 A HN 0.549 nan 8.150 nan 0.000 0.444 145 K N -1.565 118.867 120.400 0.053 0.000 2.062 145 K HA -0.090 4.120 4.320 -0.183 0.000 0.205 145 K C 1.843 178.541 176.600 0.164 0.000 1.051 145 K CA 1.469 57.807 56.287 0.085 0.000 0.941 145 K CB -0.347 32.191 32.500 0.064 0.000 0.719 145 K HN 0.667 nan 8.250 nan 0.000 0.440 146 Y N 1.497 121.778 120.300 -0.033 0.000 2.165 146 Y HA -0.281 4.160 4.550 -0.182 0.000 0.286 146 Y C 2.630 178.578 175.900 0.079 0.000 1.155 146 Y CA 1.165 59.276 58.100 0.019 0.000 1.164 146 Y CB 0.048 38.510 38.460 0.003 0.000 0.978 146 Y HN 0.040 nan 8.280 nan 0.000 0.513 147 K N 0.807 121.329 120.400 0.203 0.000 2.057 147 K HA -0.275 3.935 4.320 -0.183 0.000 0.207 147 K C 2.055 178.708 176.600 0.088 0.000 1.049 147 K CA 1.760 58.117 56.287 0.118 0.000 0.931 147 K CB -0.216 32.324 32.500 0.067 0.000 0.714 147 K HN 0.351 nan 8.250 nan 0.000 0.440 148 E N 0.651 120.899 120.200 0.079 0.000 2.065 148 E HA -0.231 4.009 4.350 -0.183 0.000 0.201 148 E C 1.734 178.374 176.600 0.067 0.000 1.016 148 E CA 1.618 58.052 56.400 0.056 0.000 0.818 148 E CB -0.117 29.611 29.700 0.046 0.000 0.749 148 E HN 0.383 nan 8.360 nan 0.000 0.453 149 L N -0.674 120.616 121.223 0.112 0.000 2.599 149 L HA 0.154 4.384 4.340 -0.183 0.000 0.230 149 L C 1.313 178.299 176.870 0.193 0.000 1.141 149 L CA 0.423 55.365 54.840 0.170 0.000 0.877 149 L CB 0.189 42.355 42.059 0.178 0.000 1.009 149 L HN 0.511 nan 8.230 nan 0.000 0.447 150 G N -0.782 108.075 108.800 0.096 0.000 2.140 150 G HA2 -0.313 3.537 3.960 -0.183 0.000 0.211 150 G HA3 -0.313 3.537 3.960 -0.183 0.000 0.211 150 G C 0.079 174.830 174.900 -0.248 0.000 1.013 150 G CA -0.153 44.890 45.100 -0.094 0.000 0.705 150 G HN 0.423 nan 8.290 nan 0.000 0.508 151 Y N -0.974 119.303 120.300 -0.038 0.000 2.588 151 Y HA 0.289 4.729 4.550 -0.183 0.000 0.247 151 Y C 2.178 178.142 175.900 0.107 0.000 1.157 151 Y CA 0.565 58.642 58.100 -0.038 0.000 1.215 151 Y CB 0.552 38.867 38.460 -0.242 0.000 1.245 151 Y HN 0.396 nan 8.280 nan 0.000 0.534 152 Q N 1.036 120.974 119.800 0.230 0.000 2.119 152 Q HA 0.219 4.449 4.340 -0.183 0.000 0.201 152 Q C 0.988 177.048 176.000 0.099 0.000 0.972 152 Q CA 1.286 57.201 55.803 0.187 0.000 0.847 152 Q CB 0.136 28.937 28.738 0.105 0.000 0.903 152 Q HN 0.505 nan 8.270 nan 0.000 0.433 153 G N 0.000 108.834 108.800 0.056 0.000 5.446 153 G HA2 0.000 3.850 3.960 -0.183 0.000 0.244 153 G HA3 0.000 3.850 3.960 -0.183 0.000 0.244 153 G CA 0.000 45.113 45.100 0.021 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925