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 1spe_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 0.000 176.080 176.094 -0.024 0.000 1.182 1 V CA 0.000 62.322 62.300 0.037 0.000 1.235 1 V CB 0.000 31.859 31.823 0.060 0.000 1.184 2 L N 3.776 124.956 121.223 -0.072 0.000 2.399 2 L HA 0.768 5.109 4.340 0.003 0.000 0.266 2 L C 1.213 178.006 176.870 -0.128 0.000 1.114 2 L CA 0.776 55.440 54.840 -0.293 0.000 0.804 2 L CB 1.671 43.165 42.059 -0.942 0.000 1.146 2 L HN 1.087 nan 8.230 nan 0.000 0.451 3 S N 0.161 115.781 115.700 -0.133 0.000 2.617 3 S HA 0.110 4.581 4.470 0.003 0.000 0.259 3 S C 0.894 175.513 174.600 0.032 0.000 1.301 3 S CA -0.352 57.831 58.200 -0.029 0.000 0.984 3 S CB 0.688 63.863 63.200 -0.042 0.000 0.954 3 S HN 0.626 nan 8.310 nan 0.000 0.572 4 E N 1.071 121.326 120.200 0.093 0.000 2.107 4 E HA 0.041 4.393 4.350 0.003 0.000 0.191 4 E C 2.054 178.714 176.600 0.100 0.000 0.982 4 E CA 1.525 58.016 56.400 0.152 0.000 0.809 4 E CB -1.152 28.607 29.700 0.098 0.000 0.756 4 E HN 0.803 nan 8.360 nan 0.000 0.459 5 G N 0.628 109.448 108.800 0.033 0.000 2.476 5 G HA2 -0.321 3.640 3.960 0.003 0.000 0.218 5 G HA3 -0.321 3.640 3.960 0.003 0.000 0.218 5 G C 1.424 176.313 174.900 -0.018 0.000 1.164 5 G CA 1.014 46.117 45.100 0.005 0.000 0.768 5 G HN 0.394 nan 8.290 nan 0.000 0.560 6 E N -0.541 119.606 120.200 -0.088 0.000 2.150 6 E HA -0.099 4.253 4.350 0.003 0.000 0.193 6 E C 2.204 178.687 176.600 -0.195 0.000 0.985 6 E CA 0.600 56.892 56.400 -0.179 0.000 0.814 6 E CB -0.180 29.345 29.700 -0.291 0.000 0.752 6 E HN 0.732 nan 8.360 nan 0.000 0.466 7 W N 1.479 122.783 121.300 0.006 0.000 2.388 7 W HA -0.127 4.538 4.660 0.008 0.000 0.294 7 W C 2.534 179.074 176.519 0.034 0.000 1.212 7 W CA 0.635 57.987 57.345 0.011 0.000 1.271 7 W CB -0.012 29.442 29.460 -0.011 0.000 1.126 7 W HN 0.120 nan 8.180 nan 0.000 0.535 8 Q N 0.544 120.484 119.800 0.233 0.000 2.061 8 Q HA -0.222 4.119 4.340 0.003 0.000 0.204 8 Q C 2.159 178.265 176.000 0.176 0.000 0.984 8 Q CA 1.870 57.779 55.803 0.178 0.000 0.846 8 Q CB -0.484 28.319 28.738 0.107 0.000 0.902 8 Q HN 0.333 nan 8.270 nan 0.000 0.421 9 L N -0.449 120.844 121.223 0.115 0.000 2.013 9 L HA -0.245 4.096 4.340 0.003 0.000 0.212 9 L C 2.346 179.338 176.870 0.204 0.000 1.073 9 L CA 1.106 56.022 54.840 0.127 0.000 0.753 9 L CB -0.614 41.471 42.059 0.044 0.000 0.890 9 L HN 0.174 nan 8.230 nan 0.000 0.432 10 V N -0.107 119.919 119.914 0.187 0.000 2.307 10 V HA -0.249 3.872 4.120 0.003 0.000 0.245 10 V C 2.271 178.533 176.094 0.280 0.000 1.045 10 V CA 1.582 64.022 62.300 0.232 0.000 1.024 10 V CB -0.375 31.570 31.823 0.203 0.000 0.651 10 V HN 0.355 nan 8.190 nan 0.000 0.449 11 L N -0.678 120.710 121.223 0.274 0.000 2.313 11 L HA -0.070 4.272 4.340 0.003 0.000 0.214 11 L C 2.500 179.499 176.870 0.216 0.000 1.119 11 L CA 1.249 56.238 54.840 0.249 0.000 0.809 11 L CB -0.693 41.485 42.059 0.198 0.000 0.933 11 L HN 0.432 nan 8.230 nan 0.000 0.449 12 H N -0.593 118.562 119.070 0.143 0.000 2.428 12 H HA -0.117 4.440 4.556 0.002 0.000 0.296 12 H C 2.114 177.491 175.328 0.081 0.000 1.062 12 H CA 1.494 57.603 56.048 0.101 0.000 1.350 12 H CB 0.239 30.054 29.762 0.088 0.000 1.403 12 H HN 0.028 nan 8.280 nan 0.000 0.533 13 V N -0.056 119.934 119.914 0.127 0.000 2.591 13 V HA -0.141 3.981 4.120 0.003 0.000 0.249 13 V C 1.990 178.019 176.094 -0.108 0.000 1.053 13 V CA 1.326 63.620 62.300 -0.010 0.000 1.068 13 V CB -0.464 31.429 31.823 0.117 0.000 0.689 13 V HN 0.676 nan 8.190 nan 0.000 0.462 14 W N 0.378 121.595 121.300 -0.138 0.000 2.402 14 W HA -0.129 4.532 4.660 0.001 0.000 0.286 14 W C 2.210 178.625 176.519 -0.174 0.000 1.221 14 W CA 1.218 58.462 57.345 -0.168 0.000 1.257 14 W CB -0.149 29.261 29.460 -0.083 0.000 1.120 14 W HN 0.389 nan 8.180 nan 0.000 0.551 15 A N 0.357 123.167 122.820 -0.016 0.000 2.234 15 A HA -0.192 4.130 4.320 0.003 0.000 0.216 15 A C 1.762 179.238 177.584 -0.181 0.000 1.167 15 A CA 1.558 53.544 52.037 -0.085 0.000 0.698 15 A CB -0.402 18.550 19.000 -0.080 0.000 0.779 15 A HN 0.372 nan 8.150 nan 0.000 0.475 16 K N -1.632 118.600 120.400 -0.280 0.000 2.435 16 K HA 0.192 4.513 4.320 0.003 0.000 0.199 16 K C 1.373 177.767 176.600 -0.344 0.000 1.153 16 K CA 0.439 56.585 56.287 -0.234 0.000 0.974 16 K CB 0.414 32.806 32.500 -0.180 0.000 0.997 16 K HN 0.198 nan 8.250 nan 0.000 0.547 17 V N 2.001 121.470 119.914 -0.742 0.000 2.407 17 V HA -0.212 3.909 4.120 0.003 0.000 0.248 17 V C 1.901 177.560 176.094 -0.726 0.000 1.055 17 V CA 1.828 63.398 62.300 -1.216 0.000 1.049 17 V CB -0.286 30.418 31.823 -1.864 0.000 0.662 17 V HN 0.311 nan 8.190 nan 0.000 0.455 18 E N -0.233 119.641 120.200 -0.543 0.000 2.268 18 E HA -0.109 4.243 4.350 0.003 0.000 0.195 18 E C 2.248 178.766 176.600 -0.137 0.000 0.995 18 E CA 0.870 57.105 56.400 -0.274 0.000 0.836 18 E CB -0.183 29.430 29.700 -0.145 0.000 0.763 18 E HN 0.624 nan 8.360 nan 0.000 0.491 19 A N 0.933 123.684 122.820 -0.115 0.000 1.902 19 A HA -0.155 4.166 4.320 0.003 0.000 0.217 19 A C 1.098 178.682 177.584 0.000 0.000 1.181 19 A CA 1.509 53.525 52.037 -0.034 0.000 0.623 19 A CB 0.104 19.102 19.000 -0.004 0.000 0.818 19 A HN 0.199 nan 8.150 nan 0.000 0.443 20 D N -1.268 119.165 120.400 0.054 0.000 2.378 20 D HA 0.405 5.046 4.640 0.003 0.000 0.265 20 D C 0.741 177.123 176.300 0.136 0.000 1.229 20 D CA -0.233 53.805 54.000 0.063 0.000 0.914 20 D CB 0.886 41.691 40.800 0.007 0.000 1.140 20 D HN -0.067 nan 8.370 nan 0.000 0.516 21 V N 2.360 122.292 119.914 0.030 0.000 2.407 21 V HA -0.118 4.003 4.120 0.003 0.000 0.248 21 V C 2.406 178.519 176.094 0.031 0.000 1.055 21 V CA 1.967 64.265 62.300 -0.004 0.000 1.049 21 V CB -0.828 30.985 31.823 -0.016 0.000 0.662 21 V HN 0.563 nan 8.190 nan 0.000 0.455 22 A N 0.636 123.467 122.820 0.019 0.000 1.975 22 A HA 0.155 4.476 4.320 0.003 0.000 0.215 22 A C 2.350 179.925 177.584 -0.016 0.000 1.170 22 A CA 1.346 53.387 52.037 0.008 0.000 0.656 22 A CB -0.909 18.094 19.000 0.004 0.000 0.821 22 A HN 0.499 nan 8.150 nan 0.000 0.449 23 G N -0.878 107.895 108.800 -0.046 0.000 2.402 23 G HA2 -0.179 3.783 3.960 0.003 0.000 0.216 23 G HA3 -0.179 3.783 3.960 0.003 0.000 0.216 23 G C 1.360 176.176 174.900 -0.141 0.000 1.162 23 G CA 1.191 46.218 45.100 -0.122 0.000 0.777 23 G HN 0.684 nan 8.290 nan 0.000 0.539 24 H N 0.092 119.102 119.070 -0.100 0.000 2.321 24 H HA 0.023 4.580 4.556 0.002 0.000 0.300 24 H C 2.874 178.144 175.328 -0.096 0.000 1.087 24 H CA 1.274 57.251 56.048 -0.118 0.000 1.319 24 H CB -0.215 29.433 29.762 -0.190 0.000 1.379 24 H HN 0.365 nan 8.280 nan 0.000 0.501 25 G N -0.011 108.822 108.800 0.055 0.000 2.440 25 G HA2 -0.332 3.630 3.960 0.003 0.000 0.218 25 G HA3 -0.332 3.630 3.960 0.003 0.000 0.218 25 G C 1.566 176.452 174.900 -0.023 0.000 1.154 25 G CA 0.895 46.007 45.100 0.020 0.000 0.767 25 G HN 0.411 nan 8.290 nan 0.000 0.552 26 Q N -0.108 119.669 119.800 -0.038 0.000 2.083 26 Q HA -0.098 4.243 4.340 0.003 0.000 0.198 26 Q C 1.972 177.919 176.000 -0.089 0.000 0.969 26 Q CA 1.307 57.066 55.803 -0.073 0.000 0.838 26 Q CB -0.036 28.663 28.738 -0.065 0.000 0.900 26 Q HN 0.335 nan 8.270 nan 0.000 0.436 27 D N 0.498 120.855 120.400 -0.072 0.000 2.117 27 D HA -0.151 4.490 4.640 0.003 0.000 0.197 27 D C 1.848 178.120 176.300 -0.047 0.000 0.987 27 D CA 1.029 54.993 54.000 -0.058 0.000 0.829 27 D CB -0.140 40.623 40.800 -0.062 0.000 0.961 27 D HN 0.329 nan 8.370 nan 0.000 0.460 28 I N 0.387 120.930 120.570 -0.044 0.000 2.202 28 I HA -0.216 3.955 4.170 0.003 0.000 0.242 28 I C 2.381 178.405 176.117 -0.155 0.000 1.091 28 I CA 0.759 62.031 61.300 -0.046 0.000 1.368 28 I CB -0.071 37.923 38.000 -0.010 0.000 1.058 28 I HN -0.043 nan 8.210 nan 0.000 0.410 29 L N -0.015 121.058 121.223 -0.249 0.000 2.156 29 L HA -0.151 4.191 4.340 0.003 0.000 0.208 29 L C 2.450 178.910 176.870 -0.682 0.000 1.095 29 L CA 1.150 55.638 54.840 -0.586 0.000 0.770 29 L CB -0.387 41.325 42.059 -0.578 0.000 0.914 29 L HN 0.224 nan 8.230 nan 0.000 0.439 30 I N -0.936 119.463 120.570 -0.285 0.000 2.202 30 I HA -0.256 3.916 4.170 0.003 0.000 0.242 30 I C 2.850 178.921 176.117 -0.076 0.000 1.091 30 I CA 0.818 62.059 61.300 -0.099 0.000 1.368 30 I CB -0.413 37.550 38.000 -0.061 0.000 1.058 30 I HN 0.240 nan 8.210 nan 0.000 0.410 31 R N 0.961 121.410 120.500 -0.084 0.000 2.113 31 R HA -0.242 4.100 4.340 0.003 0.000 0.244 31 R C 2.326 178.579 176.300 -0.078 0.000 1.142 31 R CA 1.929 57.992 56.100 -0.062 0.000 0.953 31 R CB -1.059 29.240 30.300 -0.002 0.000 0.860 31 R HN 0.295 nan 8.270 nan 0.000 0.438 32 L N 0.184 121.323 121.223 -0.141 0.000 2.046 32 L HA -0.131 4.210 4.340 0.003 0.000 0.208 32 L C 2.098 178.983 176.870 0.025 0.000 1.077 32 L CA 1.776 56.562 54.840 -0.089 0.000 0.747 32 L CB -0.611 41.318 42.059 -0.217 0.000 0.896 32 L HN 0.012 nan 8.230 nan 0.000 0.432 33 F N -0.051 119.877 119.950 -0.036 0.000 2.234 33 F HA -0.072 4.456 4.527 0.003 0.000 0.299 33 F C 2.373 178.123 175.800 -0.083 0.000 1.087 33 F CA 0.862 58.825 58.000 -0.061 0.000 1.340 33 F CB -0.856 38.077 39.000 -0.112 0.000 1.031 33 F HN 0.069 nan 8.300 nan 0.000 0.500 34 K N -0.214 120.239 120.400 0.089 0.000 2.137 34 K HA 0.042 4.364 4.320 0.003 0.000 0.202 34 K C 2.172 178.705 176.600 -0.112 0.000 1.052 34 K CA 0.963 57.241 56.287 -0.016 0.000 0.961 34 K CB -0.590 31.890 32.500 -0.033 0.000 0.741 34 K HN 0.135 nan 8.250 nan 0.000 0.452 35 S N 0.230 115.829 115.700 -0.168 0.000 2.387 35 S HA -0.058 4.414 4.470 0.003 0.000 0.226 35 S C 0.537 174.676 174.600 -0.769 0.000 1.026 35 S CA 0.791 58.749 58.200 -0.403 0.000 0.972 35 S CB -0.081 62.908 63.200 -0.351 0.000 0.814 35 S HN 0.325 nan 8.310 nan 0.000 0.477 36 H N -0.045 118.910 119.070 -0.190 0.000 2.716 36 H HA 0.247 4.804 4.556 0.001 0.000 0.260 36 H C -2.395 172.887 175.328 -0.078 0.000 1.280 36 H CA -1.695 54.215 56.048 -0.230 0.000 1.506 36 H CB 1.155 30.627 29.762 -0.483 0.000 1.514 36 H HN 0.131 nan 8.280 nan 0.000 0.502 37 P HA -0.188 nan 4.420 nan 0.000 0.218 37 P C 1.770 179.102 177.300 0.054 0.000 1.149 37 P CA 1.046 64.162 63.100 0.027 0.000 0.817 37 P CB 0.384 32.077 31.700 -0.013 0.000 0.785 38 E N 0.363 120.602 120.200 0.065 0.000 2.331 38 E HA -0.198 4.154 4.350 0.003 0.000 0.199 38 E C 1.237 177.895 176.600 0.097 0.000 1.008 38 E CA 1.992 58.455 56.400 0.105 0.000 0.843 38 E CB -1.442 28.355 29.700 0.162 0.000 0.761 38 E HN 0.328 nan 8.360 nan 0.000 0.507 39 T N -0.998 113.578 114.554 0.036 0.000 2.995 39 T HA -0.065 4.286 4.350 0.003 0.000 0.269 39 T C 1.907 176.835 174.700 0.379 0.000 1.091 39 T CA 0.719 62.869 62.100 0.082 0.000 1.128 39 T CB -0.249 68.690 68.868 0.117 0.000 0.891 39 T HN 0.123 nan 8.240 nan 0.000 0.492 40 L N 1.307 122.652 121.223 0.202 0.000 2.217 40 L HA 0.114 4.456 4.340 0.003 0.000 0.211 40 L C 2.247 179.193 176.870 0.126 0.000 1.107 40 L CA 1.420 56.222 54.840 -0.062 0.000 0.783 40 L CB -0.574 41.239 42.059 -0.409 0.000 0.919 40 L HN 0.106 nan 8.230 nan 0.000 0.442 41 E N -0.219 120.063 120.200 0.137 0.000 2.333 41 E HA -0.176 4.175 4.350 0.003 0.000 0.198 41 E C 1.811 178.510 176.600 0.164 0.000 1.007 41 E CA 0.498 56.978 56.400 0.133 0.000 0.845 41 E CB -0.216 29.560 29.700 0.126 0.000 0.766 41 E HN 0.426 nan 8.360 nan 0.000 0.507 42 K N 0.052 120.589 120.400 0.228 0.000 2.228 42 K HA 0.018 4.340 4.320 0.003 0.000 0.202 42 K C 0.308 176.872 176.600 -0.060 0.000 1.051 42 K CA 0.292 56.625 56.287 0.076 0.000 0.960 42 K CB -0.039 32.466 32.500 0.007 0.000 0.743 42 K HN 0.103 nan 8.250 nan 0.000 0.458 43 F N 1.771 121.741 119.950 0.034 0.000 2.313 43 F HA 0.190 4.718 4.527 0.002 0.000 0.369 43 F C 0.986 176.714 175.800 -0.119 0.000 1.109 43 F CA -1.112 56.832 58.000 -0.093 0.000 1.132 43 F CB 0.929 39.828 39.000 -0.169 0.000 1.291 43 F HN -0.170 nan 8.300 nan 0.000 0.496 44 D N 1.602 122.034 120.400 0.053 0.000 2.190 44 D HA -0.208 4.434 4.640 0.003 0.000 0.200 44 D C 2.254 178.557 176.300 0.005 0.000 0.992 44 D CA 1.269 55.285 54.000 0.027 0.000 0.854 44 D CB -0.085 40.722 40.800 0.012 0.000 0.936 44 D HN 0.587 nan 8.370 nan 0.000 0.462 45 R N -0.273 120.165 120.500 -0.102 0.000 2.189 45 R HA -0.051 4.291 4.340 0.003 0.000 0.218 45 R C 0.995 177.235 176.300 -0.100 0.000 1.074 45 R CA 0.983 56.972 56.100 -0.184 0.000 0.991 45 R CB -0.288 29.755 30.300 -0.430 0.000 0.883 45 R HN 0.067 nan 8.270 nan 0.000 0.457 46 F N 0.768 120.657 119.950 -0.103 0.000 2.682 46 F HA 0.391 4.919 4.527 0.002 0.000 0.308 46 F C 1.352 176.929 175.800 -0.372 0.000 1.093 46 F CA -0.867 56.915 58.000 -0.362 0.000 1.244 46 F CB 0.395 39.057 39.000 -0.562 0.000 1.052 46 F HN -0.149 nan 8.300 nan 0.000 0.573 47 K N 0.429 120.829 120.400 -0.001 0.000 2.152 47 K HA -0.177 4.144 4.320 0.003 0.000 0.206 47 K C 1.997 178.590 176.600 -0.011 0.000 1.048 47 K CA 1.402 57.678 56.287 -0.019 0.000 0.933 47 K CB -0.665 31.858 32.500 0.038 0.000 0.721 47 K HN 0.503 nan 8.250 nan 0.000 0.447 48 H N 0.403 119.471 119.070 -0.003 0.000 2.491 48 H HA 0.018 4.575 4.556 0.003 0.000 0.290 48 H C 0.630 175.943 175.328 -0.026 0.000 1.050 48 H CA 0.131 56.174 56.048 -0.009 0.000 1.309 48 H CB -0.623 29.141 29.762 0.004 0.000 1.392 48 H HN 0.022 nan 8.280 nan 0.000 0.554 49 L N 1.760 122.748 121.223 -0.393 0.000 2.410 49 L HA 0.100 4.442 4.340 0.003 0.000 0.273 49 L C 0.746 177.514 176.870 -0.169 0.000 1.152 49 L CA 0.242 54.900 54.840 -0.303 0.000 0.855 49 L CB 0.853 42.663 42.059 -0.416 0.000 1.129 49 L HN 0.149 nan 8.230 nan 0.000 0.463 50 K N 0.141 120.481 120.400 -0.100 0.000 2.538 50 K HA 0.131 4.452 4.320 0.003 0.000 0.215 50 K C 0.215 176.780 176.600 -0.058 0.000 1.345 50 K CA 0.031 56.277 56.287 -0.068 0.000 0.985 50 K CB 1.169 33.648 32.500 -0.034 0.000 1.116 50 K HN 0.768 nan 8.250 nan 0.000 0.582 51 T N -2.424 112.096 114.554 -0.057 0.000 2.916 51 T HA 0.271 4.623 4.350 0.003 0.000 0.292 51 T C 0.735 175.403 174.700 -0.052 0.000 1.064 51 T CA -0.861 61.212 62.100 -0.045 0.000 1.011 51 T CB 2.351 71.200 68.868 -0.031 0.000 1.152 51 T HN 0.065 nan 8.240 nan 0.000 0.510 52 E N 0.505 120.680 120.200 -0.042 0.000 2.106 52 E HA -0.042 4.310 4.350 0.003 0.000 0.192 52 E C 2.246 178.819 176.600 -0.045 0.000 0.984 52 E CA 1.127 57.501 56.400 -0.043 0.000 0.806 52 E CB -0.514 29.165 29.700 -0.034 0.000 0.750 52 E HN 0.770 nan 8.360 nan 0.000 0.458 53 A N 1.194 123.992 122.820 -0.037 0.000 1.908 53 A HA -0.267 4.055 4.320 0.003 0.000 0.218 53 A C 1.937 179.499 177.584 -0.036 0.000 1.181 53 A CA 1.851 53.868 52.037 -0.033 0.000 0.627 53 A CB -0.622 18.363 19.000 -0.025 0.000 0.818 53 A HN 0.367 nan 8.150 nan 0.000 0.445 54 E N -0.635 119.542 120.200 -0.038 0.000 2.085 54 E HA -0.226 4.126 4.350 0.003 0.000 0.194 54 E C 2.137 178.690 176.600 -0.078 0.000 0.994 54 E CA 1.734 58.109 56.400 -0.042 0.000 0.801 54 E CB -0.298 29.376 29.700 -0.043 0.000 0.743 54 E HN 0.696 nan 8.360 nan 0.000 0.453 55 M N 0.489 120.027 119.600 -0.102 0.000 2.086 55 M HA -0.177 4.305 4.480 0.003 0.000 0.261 55 M C 2.068 178.302 176.300 -0.109 0.000 1.067 55 M CA 1.468 56.687 55.300 -0.136 0.000 1.116 55 M CB -0.311 32.226 32.600 -0.105 0.000 1.348 55 M HN -0.055 nan 8.290 nan 0.000 0.407 56 K N 0.304 120.659 120.400 -0.075 0.000 2.280 56 K HA -0.038 4.284 4.320 0.003 0.000 0.202 56 K C 1.939 178.510 176.600 -0.048 0.000 1.047 56 K CA 1.198 57.448 56.287 -0.062 0.000 0.942 56 K CB -0.158 32.311 32.500 -0.051 0.000 0.739 56 K HN 0.323 nan 8.250 nan 0.000 0.457 57 A N 1.116 123.912 122.820 -0.040 0.000 1.984 57 A HA -0.010 4.311 4.320 0.003 0.000 0.214 57 A C 1.250 178.832 177.584 -0.004 0.000 1.173 57 A CA 0.093 52.120 52.037 -0.017 0.000 0.673 57 A CB 0.040 19.036 19.000 -0.006 0.000 0.830 57 A HN 0.174 nan 8.150 nan 0.000 0.453 58 S N 0.379 116.070 115.700 -0.016 0.000 2.555 58 S HA 0.014 4.486 4.470 0.003 0.000 0.293 58 S C 0.980 175.594 174.600 0.024 0.000 1.248 58 S CA 0.338 58.544 58.200 0.011 0.000 1.096 58 S CB 0.439 63.611 63.200 -0.048 0.000 0.881 58 S HN 0.456 nan 8.310 nan 0.000 0.498 59 E N 3.816 124.054 120.200 0.062 0.000 2.285 59 E HA -0.056 4.295 4.350 0.003 0.000 0.194 59 E C 1.294 177.974 176.600 0.133 0.000 0.997 59 E CA 1.282 57.726 56.400 0.074 0.000 0.845 59 E CB -0.094 29.646 29.700 0.067 0.000 0.782 59 E HN 0.819 nan 8.360 nan 0.000 0.491 60 D N -0.747 119.766 120.400 0.189 0.000 2.084 60 D HA -0.145 4.496 4.640 0.003 0.000 0.196 60 D C 1.807 178.370 176.300 0.438 0.000 0.985 60 D CA 0.812 55.010 54.000 0.329 0.000 0.826 60 D CB -0.198 40.820 40.800 0.364 0.000 0.978 60 D HN 0.235 nan 8.370 nan 0.000 0.456 61 L N 1.526 122.844 121.223 0.158 0.000 2.013 61 L HA -0.185 4.157 4.340 0.003 0.000 0.212 61 L C 2.111 179.011 176.870 0.049 0.000 1.073 61 L CA 2.069 56.791 54.840 -0.197 0.000 0.753 61 L CB -1.054 40.671 42.059 -0.557 0.000 0.890 61 L HN 0.045 nan 8.230 nan 0.000 0.432 62 K N -0.806 119.619 120.400 0.043 0.000 2.211 62 K HA -0.230 4.091 4.320 0.003 0.000 0.204 62 K C 2.166 178.827 176.600 0.101 0.000 1.047 62 K CA 1.611 57.924 56.287 0.043 0.000 0.935 62 K CB -0.047 32.468 32.500 0.025 0.000 0.728 62 K HN 0.312 nan 8.250 nan 0.000 0.452 63 K N -1.045 119.465 120.400 0.183 0.000 2.186 63 K HA -0.044 4.277 4.320 0.003 0.000 0.202 63 K C 1.777 178.450 176.600 0.122 0.000 1.052 63 K CA 0.937 57.316 56.287 0.154 0.000 0.965 63 K CB 0.069 32.675 32.500 0.176 0.000 0.746 63 K HN 0.228 nan 8.250 nan 0.000 0.457 64 H N -0.868 118.318 119.070 0.194 0.000 2.389 64 H HA 0.002 4.560 4.556 0.002 0.000 0.299 64 H C 1.939 177.365 175.328 0.162 0.000 1.081 64 H CA 1.440 57.630 56.048 0.235 0.000 1.345 64 H CB -0.476 29.545 29.762 0.431 0.000 1.393 64 H HN 0.310 nan 8.280 nan 0.000 0.520 65 G N 0.174 109.087 108.800 0.189 0.000 2.459 65 G HA2 -0.257 3.704 3.960 0.003 0.000 0.217 65 G HA3 -0.257 3.704 3.960 0.003 0.000 0.217 65 G C 1.845 176.794 174.900 0.082 0.000 1.183 65 G CA 1.377 46.535 45.100 0.096 0.000 0.776 65 G HN 0.325 nan 8.290 nan 0.000 0.552 66 V N 0.814 120.769 119.914 0.069 0.000 2.392 66 V HA -0.198 3.923 4.120 0.003 0.000 0.249 66 V C 3.132 179.264 176.094 0.063 0.000 1.059 66 V CA 2.345 64.678 62.300 0.055 0.000 1.051 66 V CB -0.830 31.018 31.823 0.042 0.000 0.658 66 V HN 0.401 nan 8.190 nan 0.000 0.455 67 T N -0.200 114.388 114.554 0.056 0.000 2.701 67 T HA -0.147 4.204 4.350 0.003 0.000 0.263 67 T C 1.958 176.714 174.700 0.092 0.000 1.040 67 T CA 1.673 63.804 62.100 0.052 0.000 1.147 67 T CB -0.187 68.682 68.868 0.002 0.000 0.865 67 T HN 0.285 nan 8.240 nan 0.000 0.426 68 V N 1.519 121.505 119.914 0.119 0.000 2.407 68 V HA -0.095 4.026 4.120 0.003 0.000 0.248 68 V C 2.413 178.577 176.094 0.117 0.000 1.055 68 V CA 1.439 63.817 62.300 0.129 0.000 1.049 68 V CB -0.559 31.353 31.823 0.148 0.000 0.662 68 V HN 0.442 nan 8.190 nan 0.000 0.455 69 L N -0.782 120.523 121.223 0.135 0.000 2.209 69 L HA -0.070 4.272 4.340 0.003 0.000 0.207 69 L C 2.554 179.571 176.870 0.245 0.000 1.094 69 L CA 1.393 56.364 54.840 0.217 0.000 0.790 69 L CB -0.777 41.367 42.059 0.142 0.000 0.932 69 L HN 0.351 nan 8.230 nan 0.000 0.447 70 T N 0.182 114.827 114.554 0.151 0.000 2.821 70 T HA -0.113 4.239 4.350 0.003 0.000 0.267 70 T C 2.013 176.772 174.700 0.098 0.000 1.046 70 T CA 1.245 63.422 62.100 0.128 0.000 1.139 70 T CB -0.072 68.847 68.868 0.085 0.000 0.871 70 T HN 0.408 nan 8.240 nan 0.000 0.454 71 A N 1.333 124.202 122.820 0.083 0.000 1.873 71 A HA 0.026 4.348 4.320 0.003 0.000 0.215 71 A C 2.222 179.811 177.584 0.008 0.000 1.186 71 A CA 1.127 53.198 52.037 0.056 0.000 0.616 71 A CB -0.860 18.187 19.000 0.079 0.000 0.823 71 A HN 0.381 nan 8.150 nan 0.000 0.442 72 L N 0.268 121.481 121.223 -0.016 0.000 2.042 72 L HA -0.069 4.272 4.340 0.003 0.000 0.210 72 L C 2.444 179.132 176.870 -0.304 0.000 1.076 72 L CA 2.305 57.035 54.840 -0.183 0.000 0.749 72 L CB -1.075 40.855 42.059 -0.216 0.000 0.893 72 L HN 0.333 nan 8.230 nan 0.000 0.432 73 G N -1.333 107.377 108.800 -0.150 0.000 2.442 73 G HA2 -0.259 3.703 3.960 0.003 0.000 0.219 73 G HA3 -0.259 3.703 3.960 0.003 0.000 0.219 73 G C 1.582 176.384 174.900 -0.164 0.000 1.141 73 G CA 0.787 45.748 45.100 -0.231 0.000 0.763 73 G HN 0.625 nan 8.290 nan 0.000 0.554 74 A N 0.397 123.181 122.820 -0.059 0.000 1.969 74 A HA 0.160 4.482 4.320 0.003 0.000 0.218 74 A C 2.364 179.912 177.584 -0.059 0.000 1.169 74 A CA 0.995 53.013 52.037 -0.032 0.000 0.635 74 A CB -0.237 18.765 19.000 0.004 0.000 0.810 74 A HN 0.386 nan 8.150 nan 0.000 0.445 75 I N -0.464 120.051 120.570 -0.092 0.000 2.286 75 I HA -0.183 3.989 4.170 0.003 0.000 0.245 75 I C 2.251 178.312 176.117 -0.094 0.000 1.104 75 I CA 0.794 62.044 61.300 -0.084 0.000 1.397 75 I CB -0.212 37.725 38.000 -0.106 0.000 1.072 75 I HN 0.275 nan 8.210 nan 0.000 0.417 76 L N 0.528 121.634 121.223 -0.196 0.000 2.083 76 L HA -0.196 4.145 4.340 0.003 0.000 0.209 76 L C 2.271 179.016 176.870 -0.208 0.000 1.083 76 L CA 1.432 56.160 54.840 -0.186 0.000 0.752 76 L CB -0.516 41.297 42.059 -0.410 0.000 0.899 76 L HN 0.210 nan 8.230 nan 0.000 0.433 77 K N -0.143 120.152 120.400 -0.174 0.000 2.432 77 K HA -0.110 4.211 4.320 0.003 0.000 0.196 77 K C 1.303 177.801 176.600 -0.170 0.000 1.038 77 K CA 0.389 56.591 56.287 -0.141 0.000 0.986 77 K CB 0.087 32.550 32.500 -0.062 0.000 0.782 77 K HN -0.074 nan 8.250 nan 0.000 0.485 78 K N 1.656 121.971 120.400 -0.142 0.000 2.504 78 K HA 0.056 4.378 4.320 0.003 0.000 0.199 78 K C -0.767 175.645 176.600 -0.313 0.000 1.028 78 K CA 0.043 56.312 56.287 -0.028 0.000 1.164 78 K CB -0.311 32.264 32.500 0.125 0.000 0.877 78 K HN -0.095 nan 8.250 nan 0.000 0.508 79 K N 0.352 120.306 120.400 -0.742 0.000 4.889 79 K HA -0.297 4.024 4.320 0.003 0.000 0.283 79 K C 1.021 176.894 176.600 -1.211 0.000 0.677 79 K CA 0.613 55.919 56.287 -1.634 0.000 0.756 79 K CB -1.474 30.130 32.500 -1.494 0.000 2.093 79 K HN 0.553 nan 8.250 nan 0.000 0.371 80 G N 1.758 110.080 108.800 -0.797 0.000 3.078 80 G HA2 -0.435 3.526 3.960 0.003 0.000 0.227 80 G HA3 -0.435 3.526 3.960 0.003 0.000 0.227 80 G C 0.099 174.696 174.900 -0.505 0.000 1.306 80 G CA 0.512 45.400 45.100 -0.353 0.000 0.841 80 G HN 0.970 nan 8.290 nan 0.000 0.530 81 H N 1.316 120.173 119.070 -0.356 0.000 3.220 81 H HA 0.454 5.011 4.556 0.003 0.000 0.225 81 H C 0.912 176.158 175.328 -0.138 0.000 1.869 81 H CA -0.327 55.575 56.048 -0.244 0.000 1.428 81 H CB -1.802 27.869 29.762 -0.152 0.000 1.792 81 H HN 0.827 nan 8.280 nan 0.000 0.595 82 H N 1.052 120.168 119.070 0.076 0.000 2.512 82 H HA 0.144 4.701 4.556 0.001 0.000 0.276 82 H C 0.404 175.725 175.328 -0.010 0.000 1.126 82 H CA -0.146 55.913 56.048 0.018 0.000 1.060 82 H CB 0.533 30.304 29.762 0.014 0.000 1.646 82 H HN 0.489 nan 8.280 nan 0.000 0.571 83 E N 1.388 121.686 120.200 0.163 0.000 2.204 83 E HA -0.104 4.247 4.350 0.003 0.000 0.194 83 E C 1.851 178.478 176.600 0.046 0.000 0.989 83 E CA 0.911 57.377 56.400 0.109 0.000 0.824 83 E CB -0.200 29.527 29.700 0.046 0.000 0.756 83 E HN 0.509 nan 8.360 nan 0.000 0.477 84 A N 1.572 124.401 122.820 0.016 0.000 1.898 84 A HA -0.172 4.149 4.320 0.003 0.000 0.216 84 A C 1.855 179.445 177.584 0.010 0.000 1.181 84 A CA 1.617 53.653 52.037 -0.002 0.000 0.620 84 A CB -0.275 18.708 19.000 -0.028 0.000 0.819 84 A HN 0.185 nan 8.150 nan 0.000 0.442 85 E N -0.735 119.477 120.200 0.019 0.000 2.318 85 E HA 0.107 4.459 4.350 0.003 0.000 0.193 85 E C 1.731 178.335 176.600 0.007 0.000 0.998 85 E CA 0.353 56.762 56.400 0.015 0.000 0.859 85 E CB -0.147 29.560 29.700 0.012 0.000 0.812 85 E HN 0.583 nan 8.360 nan 0.000 0.492 86 L N 0.440 121.661 121.223 -0.003 0.000 2.127 86 L HA 0.038 4.379 4.340 0.003 0.000 0.203 86 L C 2.157 179.017 176.870 -0.017 0.000 1.080 86 L CA 1.128 55.940 54.840 -0.047 0.000 0.768 86 L CB 0.045 42.055 42.059 -0.082 0.000 0.924 86 L HN -0.045 nan 8.230 nan 0.000 0.444 87 K N -0.044 120.359 120.400 0.006 0.000 2.057 87 K HA -0.113 4.208 4.320 0.003 0.000 0.207 87 K C -0.686 175.924 176.600 0.017 0.000 1.049 87 K CA 1.541 57.834 56.287 0.010 0.000 0.931 87 K CB -0.829 31.677 32.500 0.010 0.000 0.714 87 K HN 0.297 nan 8.250 nan 0.000 0.440 88 P HA -0.170 nan 4.420 nan 0.000 0.217 88 P C 1.614 178.957 177.300 0.072 0.000 1.150 88 P CA 1.005 64.124 63.100 0.032 0.000 0.832 88 P CB -0.028 31.692 31.700 0.034 0.000 0.787 89 L N 0.035 121.320 121.223 0.105 0.000 1.990 89 L HA -0.195 4.147 4.340 0.003 0.000 0.213 89 L C 2.565 179.567 176.870 0.219 0.000 1.072 89 L CA 2.468 57.425 54.840 0.195 0.000 0.755 89 L CB -1.094 41.024 42.059 0.099 0.000 0.889 89 L HN -0.082 nan 8.230 nan 0.000 0.432 90 A N -1.326 121.556 122.820 0.102 0.000 1.969 90 A HA -0.206 4.116 4.320 0.003 0.000 0.218 90 A C 2.098 179.702 177.584 0.035 0.000 1.169 90 A CA 1.493 53.619 52.037 0.149 0.000 0.635 90 A CB -0.449 18.623 19.000 0.121 0.000 0.810 90 A HN 0.678 nan 8.150 nan 0.000 0.445 91 Q N 0.277 120.062 119.800 -0.026 0.000 2.119 91 Q HA -0.126 4.216 4.340 0.003 0.000 0.201 91 Q C 2.371 178.242 176.000 -0.216 0.000 0.972 91 Q CA 1.792 57.514 55.803 -0.135 0.000 0.847 91 Q CB -0.397 28.288 28.738 -0.088 0.000 0.903 91 Q HN 0.802 nan 8.270 nan 0.000 0.433 92 S N 0.291 115.906 115.700 -0.142 0.000 2.387 92 S HA -0.144 4.328 4.470 0.003 0.000 0.226 92 S C 1.533 175.802 174.600 -0.552 0.000 1.026 92 S CA 1.065 59.064 58.200 -0.336 0.000 0.972 92 S CB -0.366 62.700 63.200 -0.223 0.000 0.814 92 S HN 0.401 nan 8.310 nan 0.000 0.477 93 H N 1.663 120.633 119.070 -0.167 0.000 2.470 93 H HA 0.459 5.017 4.556 0.003 0.000 0.289 93 H C 2.415 177.611 175.328 -0.221 0.000 1.033 93 H CA 0.969 57.014 56.048 -0.005 0.000 1.331 93 H CB -0.461 29.439 29.762 0.230 0.000 1.414 93 H HN 0.564 nan 8.280 nan 0.000 0.545 94 A N 0.089 122.649 122.820 -0.434 0.000 1.854 94 A HA -0.143 4.178 4.320 0.003 0.000 0.214 94 A C 2.391 179.311 177.584 -1.107 0.000 1.192 94 A CA 2.126 53.462 52.037 -1.168 0.000 0.611 94 A CB -0.781 17.242 19.000 -1.628 0.000 0.832 94 A HN 0.545 nan 8.150 nan 0.000 0.442 95 T N -3.593 110.496 114.554 -0.775 0.000 3.039 95 T HA 0.181 4.533 4.350 0.003 0.000 0.250 95 T C 1.830 176.321 174.700 -0.349 0.000 1.052 95 T CA 1.030 62.796 62.100 -0.556 0.000 1.125 95 T CB 0.055 68.728 68.868 -0.326 0.000 0.908 95 T HN 0.359 nan 8.240 nan 0.000 0.473 96 K N 0.117 120.250 120.400 -0.446 0.000 2.056 96 K HA 0.098 4.420 4.320 0.003 0.000 0.205 96 K C 2.183 178.586 176.600 -0.328 0.000 1.035 96 K CA 0.910 56.936 56.287 -0.434 0.000 0.955 96 K CB -0.015 32.055 32.500 -0.717 0.000 0.769 96 K HN 0.342 nan 8.250 nan 0.000 0.447 97 H N 1.328 120.271 119.070 -0.210 0.000 2.539 97 H HA 0.149 4.706 4.556 0.002 0.000 0.267 97 H C -0.179 175.075 175.328 -0.123 0.000 0.982 97 H CA 0.340 56.273 56.048 -0.192 0.000 1.146 97 H CB 0.216 29.808 29.762 -0.284 0.000 1.382 97 H HN 0.080 nan 8.280 nan 0.000 0.577 98 K N 0.941 121.299 120.400 -0.070 0.000 3.356 98 K HA -0.159 4.163 4.320 0.003 0.000 0.270 98 K C -0.445 176.162 176.600 0.012 0.000 0.901 98 K CA 0.360 56.617 56.287 -0.050 0.000 0.688 98 K CB -1.501 31.001 32.500 0.003 0.000 1.460 98 K HN 0.222 nan 8.250 nan 0.000 0.458 99 I N 2.234 122.845 120.570 0.069 0.000 2.337 99 I HA 0.163 4.335 4.170 0.003 0.000 0.291 99 I C -1.350 174.809 176.117 0.070 0.000 1.046 99 I CA -2.976 58.390 61.300 0.110 0.000 1.324 99 I CB 0.148 38.326 38.000 0.296 0.000 1.409 99 I HN 0.025 nan 8.210 nan 0.000 0.494 100 P HA 0.201 nan 4.420 nan 0.000 0.274 100 P C 1.133 178.294 177.300 -0.230 0.000 1.231 100 P CA -0.431 62.548 63.100 -0.202 0.000 0.790 100 P CB 1.639 33.091 31.700 -0.414 0.000 0.951 101 I N 1.226 121.661 120.570 -0.225 0.000 2.454 101 I HA -0.199 3.973 4.170 0.003 0.000 0.254 101 I C 2.215 178.172 176.117 -0.266 0.000 1.156 101 I CA 1.545 62.641 61.300 -0.339 0.000 1.433 101 I CB -0.849 36.910 38.000 -0.402 0.000 1.082 101 I HN 0.515 nan 8.210 nan 0.000 0.432 102 K N 0.609 120.834 120.400 -0.292 0.000 2.152 102 K HA -0.225 4.097 4.320 0.003 0.000 0.206 102 K C 1.998 178.218 176.600 -0.633 0.000 1.048 102 K CA 1.547 57.573 56.287 -0.436 0.000 0.933 102 K CB -0.150 32.127 32.500 -0.371 0.000 0.721 102 K HN 0.135 nan 8.250 nan 0.000 0.447 103 Y N 0.254 120.280 120.300 -0.458 0.000 2.439 103 Y HA -0.014 4.536 4.550 0.001 0.000 0.292 103 Y C 1.656 177.490 175.900 -0.111 0.000 1.130 103 Y CA 0.543 58.497 58.100 -0.244 0.000 1.254 103 Y CB -0.243 38.259 38.460 0.070 0.000 1.000 103 Y HN 0.014 nan 8.280 nan 0.000 0.554 104 L N -0.509 120.738 121.223 0.039 0.000 2.270 104 L HA -0.074 4.268 4.340 0.003 0.000 0.210 104 L C 2.378 179.283 176.870 0.058 0.000 1.104 104 L CA 1.004 55.903 54.840 0.098 0.000 0.804 104 L CB -0.436 41.693 42.059 0.115 0.000 0.937 104 L HN 0.100 nan 8.230 nan 0.000 0.450 105 E N 0.486 120.643 120.200 -0.072 0.000 2.017 105 E HA -0.237 4.114 4.350 0.003 0.000 0.193 105 E C 2.198 178.848 176.600 0.083 0.000 0.997 105 E CA 1.566 57.939 56.400 -0.046 0.000 0.804 105 E CB -0.063 29.540 29.700 -0.161 0.000 0.757 105 E HN 0.272 nan 8.360 nan 0.000 0.448 106 F N 1.219 121.152 119.950 -0.029 0.000 2.063 106 F HA -0.263 4.263 4.527 -0.001 0.000 0.298 106 F C 2.553 178.345 175.800 -0.014 0.000 1.105 106 F CA 1.235 59.163 58.000 -0.119 0.000 1.215 106 F CB -1.170 37.635 39.000 -0.325 0.000 0.972 106 F HN 0.180 nan 8.300 nan 0.000 0.483 107 I N -0.706 119.994 120.570 0.215 0.000 2.614 107 I HA -0.229 3.942 4.170 0.003 0.000 0.258 107 I C 2.056 178.227 176.117 0.091 0.000 1.189 107 I CA 0.919 62.295 61.300 0.128 0.000 1.462 107 I CB -0.220 37.843 38.000 0.106 0.000 1.092 107 I HN 0.030 nan 8.210 nan 0.000 0.442 108 S N 0.394 116.150 115.700 0.094 0.000 2.387 108 S HA -0.148 4.324 4.470 0.003 0.000 0.226 108 S C 1.682 176.353 174.600 0.118 0.000 1.026 108 S CA 0.981 59.225 58.200 0.074 0.000 0.972 108 S CB -0.237 63.008 63.200 0.076 0.000 0.814 108 S HN 0.506 nan 8.310 nan 0.000 0.477 109 E N 1.689 121.976 120.200 0.144 0.000 2.021 109 E HA -0.212 4.140 4.350 0.003 0.000 0.200 109 E C 2.446 179.145 176.600 0.165 0.000 1.015 109 E CA 1.207 57.704 56.400 0.161 0.000 0.824 109 E CB -0.385 29.423 29.700 0.180 0.000 0.762 109 E HN 0.494 nan 8.360 nan 0.000 0.454 110 A N 1.002 123.904 122.820 0.137 0.000 1.903 110 A HA -0.261 4.061 4.320 0.003 0.000 0.219 110 A C 2.202 179.877 177.584 0.152 0.000 1.191 110 A CA 1.849 53.958 52.037 0.120 0.000 0.638 110 A CB -0.850 18.188 19.000 0.064 0.000 0.823 110 A HN 0.217 nan 8.150 nan 0.000 0.451 111 I N -0.848 119.795 120.570 0.123 0.000 2.252 111 I HA -0.231 3.940 4.170 0.003 0.000 0.245 111 I C 2.321 178.517 176.117 0.132 0.000 1.102 111 I CA 1.286 62.654 61.300 0.113 0.000 1.385 111 I CB -0.226 37.839 38.000 0.108 0.000 1.064 111 I HN 0.316 nan 8.210 nan 0.000 0.414 112 I N -0.395 120.289 120.570 0.191 0.000 2.233 112 I HA -0.316 3.856 4.170 0.003 0.000 0.243 112 I C 2.583 178.878 176.117 0.298 0.000 1.093 112 I CA 1.316 62.782 61.300 0.278 0.000 1.380 112 I CB -0.473 37.705 38.000 0.296 0.000 1.067 112 I HN 0.247 nan 8.210 nan 0.000 0.413 113 H N 0.786 119.961 119.070 0.175 0.000 2.260 113 H HA -0.250 4.306 4.556 0.001 0.000 0.288 113 H C 2.146 177.546 175.328 0.119 0.000 1.094 113 H CA 2.786 58.925 56.048 0.151 0.000 1.197 113 H CB -0.449 29.372 29.762 0.097 0.000 1.346 113 H HN 0.069 nan 8.280 nan 0.000 0.486 114 V N 0.420 120.363 119.914 0.049 0.000 2.490 114 V HA -0.218 3.903 4.120 0.003 0.000 0.250 114 V C 2.776 178.839 176.094 -0.052 0.000 1.061 114 V CA 1.770 64.041 62.300 -0.048 0.000 1.064 114 V CB -0.574 31.274 31.823 0.042 0.000 0.670 114 V HN 0.409 nan 8.190 nan 0.000 0.461 115 L N -0.888 120.282 121.223 -0.087 0.000 2.156 115 L HA -0.150 4.191 4.340 0.003 0.000 0.208 115 L C 2.555 179.329 176.870 -0.160 0.000 1.095 115 L CA 1.375 56.047 54.840 -0.281 0.000 0.770 115 L CB -0.574 40.958 42.059 -0.879 0.000 0.914 115 L HN 0.410 nan 8.230 nan 0.000 0.439 116 H N -1.128 117.902 119.070 -0.067 0.000 2.436 116 H HA -0.065 4.494 4.556 0.006 0.000 0.294 116 H C 2.463 177.798 175.328 0.012 0.000 1.048 116 H CA 1.208 57.353 56.048 0.161 0.000 1.353 116 H CB 0.186 30.106 29.762 0.263 0.000 1.414 116 H HN 0.055 nan 8.280 nan 0.000 0.536 117 S N -0.261 115.312 115.700 -0.211 0.000 2.383 117 S HA -0.092 4.380 4.470 0.003 0.000 0.229 117 S C 1.824 176.281 174.600 -0.239 0.000 1.030 117 S CA 1.343 59.378 58.200 -0.275 0.000 1.002 117 S CB 0.011 63.034 63.200 -0.296 0.000 0.829 117 S HN 0.487 nan 8.310 nan 0.000 0.467 118 R N -0.910 119.474 120.500 -0.194 0.000 2.397 118 R HA 0.225 4.566 4.340 0.003 0.000 0.241 118 R C -0.146 175.713 176.300 -0.735 0.000 0.914 118 R CA 0.156 56.036 56.100 -0.365 0.000 1.071 118 R CB 0.423 30.563 30.300 -0.267 0.000 1.116 118 R HN 0.405 nan 8.270 nan 0.000 0.524 119 H N 0.085 119.108 119.070 -0.078 0.000 3.186 119 H HA 0.115 4.672 4.556 0.002 0.000 0.219 119 H C -2.422 172.954 175.328 0.079 0.000 1.393 119 H CA -1.416 54.631 56.048 -0.002 0.000 1.183 119 H CB 1.207 30.965 29.762 -0.006 0.000 2.346 119 H HN 0.003 nan 8.280 nan 0.000 0.535 120 P HA 0.107 nan 4.420 nan 0.000 0.235 120 P C 1.033 178.403 177.300 0.117 0.000 1.720 120 P CA 0.809 63.926 63.100 0.028 0.000 1.003 120 P CB -0.209 31.401 31.700 -0.151 0.000 1.968 121 G N 0.793 109.712 108.800 0.198 0.000 4.187 121 G HA2 -0.093 3.869 3.960 0.003 0.000 0.174 121 G HA3 -0.093 3.869 3.960 0.003 0.000 0.174 121 G C 0.630 175.644 174.900 0.191 0.000 0.947 121 G CA -0.094 45.097 45.100 0.153 0.000 0.940 121 G HN 0.357 nan 8.290 nan 0.000 0.410 122 D N -0.931 119.628 120.400 0.266 0.000 2.441 122 D HA 0.302 4.944 4.640 0.003 0.000 0.210 122 D C -0.198 176.316 176.300 0.357 0.000 1.102 122 D CA -0.317 53.852 54.000 0.282 0.000 0.840 122 D CB 0.314 41.281 40.800 0.279 0.000 0.990 122 D HN 0.072 nan 8.370 nan 0.000 0.505 123 F N 0.906 120.960 119.950 0.173 0.000 2.550 123 F HA 0.513 5.043 4.527 0.006 0.000 0.312 123 F C 0.879 176.751 175.800 0.120 0.000 1.256 123 F CA -0.846 57.250 58.000 0.159 0.000 1.182 123 F CB 0.084 39.229 39.000 0.241 0.000 1.383 123 F HN -0.155 nan 8.300 nan 0.000 0.541 124 G N 0.693 109.513 108.800 0.033 0.000 2.486 124 G HA2 0.323 4.285 3.960 0.003 0.000 0.272 124 G HA3 0.323 4.285 3.960 0.003 0.000 0.272 124 G C 1.083 175.838 174.900 -0.242 0.000 1.426 124 G CA 0.076 45.139 45.100 -0.062 0.000 1.058 124 G HN 0.513 nan 8.290 nan 0.000 0.531 125 A N -1.196 121.515 122.820 -0.182 0.000 1.968 125 A HA 0.020 4.342 4.320 0.003 0.000 0.217 125 A C 1.984 179.444 177.584 -0.206 0.000 1.169 125 A CA 2.102 54.015 52.037 -0.208 0.000 0.638 125 A CB -0.328 18.594 19.000 -0.130 0.000 0.812 125 A HN 0.476 nan 8.150 nan 0.000 0.446 126 D N -0.075 120.230 120.400 -0.159 0.000 2.120 126 D HA 0.058 4.700 4.640 0.003 0.000 0.202 126 D C 2.275 178.481 176.300 -0.157 0.000 0.972 126 D CA 1.442 55.364 54.000 -0.130 0.000 0.837 126 D CB -0.354 40.396 40.800 -0.084 0.000 0.989 126 D HN 0.352 nan 8.370 nan 0.000 0.469 127 A N 0.545 123.260 122.820 -0.174 0.000 1.933 127 A HA -0.216 4.106 4.320 0.003 0.000 0.218 127 A C 2.085 179.399 177.584 -0.449 0.000 1.175 127 A CA 1.533 53.461 52.037 -0.182 0.000 0.628 127 A CB -0.631 18.345 19.000 -0.040 0.000 0.814 127 A HN 0.229 nan 8.150 nan 0.000 0.444 128 Q N -0.719 118.640 119.800 -0.736 0.000 2.170 128 Q HA -0.114 4.227 4.340 0.003 0.000 0.203 128 Q C 2.023 177.832 176.000 -0.318 0.000 0.976 128 Q CA 1.369 56.705 55.803 -0.778 0.000 0.858 128 Q CB -0.383 27.948 28.738 -0.679 0.000 0.907 128 Q HN 0.632 nan 8.270 nan 0.000 0.433 129 G N 0.153 108.810 108.800 -0.240 0.000 2.394 129 G HA2 -0.200 3.761 3.960 0.003 0.000 0.214 129 G HA3 -0.200 3.761 3.960 0.003 0.000 0.214 129 G C 1.439 176.257 174.900 -0.136 0.000 1.176 129 G CA 0.748 45.755 45.100 -0.154 0.000 0.786 129 G HN 0.464 nan 8.290 nan 0.000 0.533 130 A N 0.539 123.272 122.820 -0.145 0.000 1.873 130 A HA -0.132 4.190 4.320 0.003 0.000 0.218 130 A C 2.360 179.866 177.584 -0.131 0.000 1.193 130 A CA 2.551 54.491 52.037 -0.162 0.000 0.629 130 A CB -0.456 18.467 19.000 -0.127 0.000 0.826 130 A HN 0.396 nan 8.150 nan 0.000 0.447 131 M N 0.203 119.787 119.600 -0.026 0.000 2.117 131 M HA -0.115 4.366 4.480 0.003 0.000 0.262 131 M C 1.769 178.099 176.300 0.050 0.000 1.065 131 M CA 1.740 57.090 55.300 0.082 0.000 1.114 131 M CB -0.736 32.055 32.600 0.319 0.000 1.361 131 M HN 0.494 nan 8.290 nan 0.000 0.408 132 N N 0.147 118.857 118.700 0.017 0.000 2.061 132 N HA -0.213 4.528 4.740 0.003 0.000 0.193 132 N C 1.709 177.213 175.510 -0.011 0.000 1.030 132 N CA 1.671 54.728 53.050 0.011 0.000 0.856 132 N CB -0.122 38.354 38.487 -0.018 0.000 1.023 132 N HN 0.437 nan 8.380 nan 0.000 0.424 133 K N 0.377 120.737 120.400 -0.067 0.000 2.097 133 K HA 0.021 4.343 4.320 0.003 0.000 0.205 133 K C 2.040 178.587 176.600 -0.088 0.000 1.050 133 K CA 1.057 57.286 56.287 -0.096 0.000 0.938 133 K CB -0.096 32.303 32.500 -0.167 0.000 0.718 133 K HN 0.151 nan 8.250 nan 0.000 0.442 134 A N 0.966 123.710 122.820 -0.125 0.000 1.933 134 A HA -0.125 4.197 4.320 0.003 0.000 0.218 134 A C 2.008 179.674 177.584 0.137 0.000 1.175 134 A CA 1.231 53.254 52.037 -0.023 0.000 0.628 134 A CB -0.532 18.456 19.000 -0.020 0.000 0.814 134 A HN 0.176 nan 8.150 nan 0.000 0.444 135 L N -0.656 120.620 121.223 0.088 0.000 2.109 135 L HA -0.158 4.183 4.340 0.003 0.000 0.207 135 L C 2.530 179.519 176.870 0.198 0.000 1.086 135 L CA 1.386 56.305 54.840 0.133 0.000 0.760 135 L CB -0.700 41.395 42.059 0.059 0.000 0.910 135 L HN 0.489 nan 8.230 nan 0.000 0.437 136 E N 0.302 120.570 120.200 0.114 0.000 2.077 136 E HA -0.258 4.094 4.350 0.003 0.000 0.193 136 E C 2.142 178.801 176.600 0.098 0.000 0.989 136 E CA 0.993 57.444 56.400 0.086 0.000 0.800 136 E CB -0.260 29.463 29.700 0.039 0.000 0.746 136 E HN 0.227 nan 8.360 nan 0.000 0.452 137 L N 1.028 122.329 121.223 0.130 0.000 2.042 137 L HA -0.170 4.172 4.340 0.003 0.000 0.210 137 L C 2.188 179.174 176.870 0.194 0.000 1.076 137 L CA 1.537 56.477 54.840 0.168 0.000 0.749 137 L CB -0.628 41.579 42.059 0.246 0.000 0.893 137 L HN 0.100 nan 8.230 nan 0.000 0.432 138 F N 0.219 120.231 119.950 0.103 0.000 2.091 138 F HA -0.269 4.258 4.527 0.000 0.000 0.299 138 F C 2.632 178.410 175.800 -0.037 0.000 1.103 138 F CA 2.008 60.002 58.000 -0.010 0.000 1.228 138 F CB -0.312 38.652 39.000 -0.059 0.000 0.984 138 F HN -0.003 nan 8.300 nan 0.000 0.477 139 R N 0.305 120.733 120.500 -0.120 0.000 2.073 139 R HA -0.129 4.212 4.340 0.003 0.000 0.229 139 R C 2.486 178.657 176.300 -0.215 0.000 1.120 139 R CA 1.315 57.292 56.100 -0.205 0.000 0.967 139 R CB -0.393 29.906 30.300 -0.002 0.000 0.862 139 R HN 0.266 nan 8.270 nan 0.000 0.436 140 K N 0.650 120.989 120.400 -0.102 0.000 2.044 140 K HA -0.194 4.128 4.320 0.003 0.000 0.210 140 K C 1.256 177.807 176.600 -0.082 0.000 1.049 140 K CA 2.018 58.263 56.287 -0.069 0.000 0.927 140 K CB -0.030 32.462 32.500 -0.013 0.000 0.713 140 K HN 0.093 nan 8.250 nan 0.000 0.443 141 D N 0.495 120.850 120.400 -0.075 0.000 2.183 141 D HA -0.088 4.553 4.640 0.003 0.000 0.203 141 D C 1.916 178.147 176.300 -0.116 0.000 0.969 141 D CA 0.605 54.577 54.000 -0.046 0.000 0.842 141 D CB 0.003 40.845 40.800 0.069 0.000 0.957 141 D HN 0.219 nan 8.370 nan 0.000 0.484 142 I N 1.035 121.445 120.570 -0.266 0.000 2.202 142 I HA -0.196 3.975 4.170 0.003 0.000 0.242 142 I C 2.367 178.367 176.117 -0.195 0.000 1.091 142 I CA 0.802 61.932 61.300 -0.284 0.000 1.368 142 I CB -0.702 36.974 38.000 -0.541 0.000 1.058 142 I HN -0.082 nan 8.210 nan 0.000 0.410 143 A N 0.925 123.592 122.820 -0.256 0.000 1.972 143 A HA -0.111 4.211 4.320 0.003 0.000 0.219 143 A C 2.584 180.158 177.584 -0.018 0.000 1.169 143 A CA 1.732 53.648 52.037 -0.202 0.000 0.635 143 A CB -0.643 18.247 19.000 -0.184 0.000 0.810 143 A HN 0.433 nan 8.150 nan 0.000 0.446 144 A N 0.102 122.910 122.820 -0.020 0.000 1.865 144 A HA -0.208 4.114 4.320 0.003 0.000 0.217 144 A C 2.054 179.675 177.584 0.060 0.000 1.191 144 A CA 2.307 54.356 52.037 0.019 0.000 0.623 144 A CB -0.470 18.533 19.000 0.004 0.000 0.826 144 A HN 0.408 nan 8.150 nan 0.000 0.444 145 K N -0.949 119.495 120.400 0.073 0.000 2.032 145 K HA -0.134 4.187 4.320 0.003 0.000 0.209 145 K C 1.723 178.426 176.600 0.170 0.000 1.048 145 K CA 1.663 58.011 56.287 0.102 0.000 0.927 145 K CB -0.817 31.738 32.500 0.091 0.000 0.712 145 K HN 0.562 nan 8.250 nan 0.000 0.441 146 Y N 1.426 121.722 120.300 -0.006 0.000 2.114 146 Y HA -0.256 4.297 4.550 0.005 0.000 0.282 146 Y C 2.305 178.253 175.900 0.079 0.000 1.165 146 Y CA 1.499 59.627 58.100 0.048 0.000 1.148 146 Y CB -0.424 38.049 38.460 0.022 0.000 0.972 146 Y HN 0.074 nan 8.280 nan 0.000 0.504 147 K N 0.400 120.925 120.400 0.208 0.000 2.044 147 K HA -0.299 4.022 4.320 0.003 0.000 0.210 147 K C 2.189 178.836 176.600 0.078 0.000 1.049 147 K CA 1.953 58.308 56.287 0.114 0.000 0.927 147 K CB -0.267 32.273 32.500 0.066 0.000 0.713 147 K HN 0.443 nan 8.250 nan 0.000 0.443 148 E N 0.605 120.848 120.200 0.072 0.000 2.049 148 E HA -0.224 4.127 4.350 0.003 0.000 0.198 148 E C 1.951 178.578 176.600 0.046 0.000 1.007 148 E CA 1.623 58.051 56.400 0.046 0.000 0.809 148 E CB -0.149 29.576 29.700 0.042 0.000 0.749 148 E HN 0.355 nan 8.360 nan 0.000 0.450 149 L N -0.737 120.534 121.223 0.080 0.000 2.456 149 L HA 0.020 4.362 4.340 0.003 0.000 0.224 149 L C 1.655 178.553 176.870 0.046 0.000 1.148 149 L CA 0.673 55.580 54.840 0.110 0.000 0.825 149 L CB -0.222 41.955 42.059 0.197 0.000 0.937 149 L HN 0.550 nan 8.230 nan 0.000 0.450 150 G N -1.326 107.471 108.800 -0.004 0.000 2.144 150 G HA2 -0.304 3.658 3.960 0.003 0.000 0.218 150 G HA3 -0.304 3.658 3.960 0.003 0.000 0.218 150 G C 0.088 174.799 174.900 -0.315 0.000 0.988 150 G CA -0.268 44.733 45.100 -0.166 0.000 0.659 150 G HN 0.371 nan 8.290 nan 0.000 0.522 151 Y N 0.919 121.194 120.300 -0.043 0.000 2.720 151 Y HA 0.399 4.950 4.550 0.002 0.000 0.277 151 Y C 1.319 177.288 175.900 0.117 0.000 1.144 151 Y CA -0.097 57.987 58.100 -0.026 0.000 1.221 151 Y CB 0.257 38.587 38.460 -0.217 0.000 1.163 151 Y HN 0.568 nan 8.280 nan 0.000 0.537 152 Q N -0.099 119.807 119.800 0.176 0.000 2.454 152 Q HA 0.378 4.720 4.340 0.003 0.000 0.247 152 Q C 1.103 177.197 176.000 0.158 0.000 1.028 152 Q CA 0.073 55.988 55.803 0.186 0.000 0.910 152 Q CB 0.295 29.085 28.738 0.088 0.000 1.276 152 Q HN 0.330 nan 8.270 nan 0.000 0.489 153 G N 0.000 108.859 108.800 0.099 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925