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 2nss_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 1 G C 0.000 174.878 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 L N 1.075 122.249 121.223 -0.082 0.000 2.334 2 L HA 0.716 5.033 4.340 -0.038 0.000 0.272 2 L C 1.318 178.122 176.870 -0.109 0.000 1.020 2 L CA -0.661 54.004 54.840 -0.292 0.000 0.812 2 L CB 1.681 43.189 42.059 -0.917 0.000 1.264 2 L HN 0.843 nan 8.230 nan 0.000 0.439 3 S N -0.734 114.906 115.700 -0.100 0.000 2.608 3 S HA 0.110 4.557 4.470 -0.038 0.000 0.261 3 S C 0.666 175.331 174.600 0.108 0.000 1.314 3 S CA -0.443 57.767 58.200 0.017 0.000 0.992 3 S CB 0.510 63.707 63.200 -0.004 0.000 0.935 3 S HN 0.634 nan 8.310 nan 0.000 0.564 4 D N 1.403 121.897 120.400 0.157 0.000 2.144 4 D HA -0.042 4.575 4.640 -0.038 0.000 0.199 4 D C 2.026 178.413 176.300 0.144 0.000 0.984 4 D CA 1.547 55.665 54.000 0.196 0.000 0.834 4 D CB -0.780 40.096 40.800 0.128 0.000 0.955 4 D HN 0.797 nan 8.370 nan 0.000 0.465 5 G N 0.706 109.551 108.800 0.074 0.000 2.408 5 G HA2 -0.225 3.712 3.960 -0.038 0.000 0.217 5 G HA3 -0.225 3.712 3.960 -0.038 0.000 0.217 5 G C 1.593 176.511 174.900 0.030 0.000 1.150 5 G CA 0.382 45.511 45.100 0.047 0.000 0.776 5 G HN 0.265 nan 8.290 nan 0.000 0.542 6 E N -0.286 119.901 120.200 -0.023 0.000 2.015 6 E HA -0.118 4.209 4.350 -0.038 0.000 0.191 6 E C 2.176 178.719 176.600 -0.096 0.000 0.991 6 E CA 0.826 57.158 56.400 -0.113 0.000 0.802 6 E CB -0.234 29.323 29.700 -0.237 0.000 0.759 6 E HN 0.657 nan 8.360 nan 0.000 0.447 7 W N 1.457 122.769 121.300 0.021 0.000 2.308 7 W HA -0.281 4.352 4.660 -0.044 0.000 0.301 7 W C 2.584 179.119 176.519 0.026 0.000 1.220 7 W CA 1.300 58.657 57.345 0.020 0.000 1.240 7 W CB -0.164 29.306 29.460 0.017 0.000 1.142 7 W HN 0.252 nan 8.180 nan 0.000 0.521 8 Q N 0.147 120.088 119.800 0.235 0.000 2.079 8 Q HA -0.251 4.066 4.340 -0.038 0.000 0.200 8 Q C 2.310 178.385 176.000 0.124 0.000 0.974 8 Q CA 1.628 57.524 55.803 0.155 0.000 0.840 8 Q CB -0.246 28.555 28.738 0.106 0.000 0.898 8 Q HN 0.325 nan 8.270 nan 0.000 0.430 9 Q N -0.329 119.529 119.800 0.096 0.000 2.050 9 Q HA -0.149 4.168 4.340 -0.038 0.000 0.202 9 Q C 2.295 178.370 176.000 0.125 0.000 0.980 9 Q CA 1.636 57.492 55.803 0.088 0.000 0.840 9 Q CB -0.363 28.409 28.738 0.056 0.000 0.898 9 Q HN 0.316 nan 8.270 nan 0.000 0.424 10 V N 1.606 121.601 119.914 0.135 0.000 2.282 10 V HA -0.258 3.839 4.120 -0.038 0.000 0.249 10 V C 2.353 178.583 176.094 0.227 0.000 1.057 10 V CA 1.688 64.097 62.300 0.181 0.000 1.032 10 V CB -0.552 31.384 31.823 0.188 0.000 0.645 10 V HN 0.287 nan 8.190 nan 0.000 0.447 11 L N -0.125 121.230 121.223 0.221 0.000 2.341 11 L HA -0.056 4.261 4.340 -0.038 0.000 0.214 11 L C 2.378 179.340 176.870 0.153 0.000 1.115 11 L CA 1.064 56.024 54.840 0.199 0.000 0.820 11 L CB -0.667 41.488 42.059 0.160 0.000 0.944 11 L HN 0.490 nan 8.230 nan 0.000 0.452 12 N N 0.526 119.297 118.700 0.118 0.000 2.039 12 N HA -0.175 4.542 4.740 -0.038 0.000 0.193 12 N C 1.850 177.384 175.510 0.040 0.000 1.044 12 N CA 1.584 54.675 53.050 0.068 0.000 0.847 12 N CB 0.149 38.672 38.487 0.059 0.000 1.030 12 N HN 0.040 nan 8.380 nan 0.000 0.422 13 V N 0.737 120.689 119.914 0.064 0.000 2.282 13 V HA -0.232 3.865 4.120 -0.038 0.000 0.249 13 V C 2.135 178.194 176.094 -0.059 0.000 1.057 13 V CA 1.632 63.927 62.300 -0.008 0.000 1.032 13 V CB -0.790 31.070 31.823 0.061 0.000 0.645 13 V HN 0.538 nan 8.190 nan 0.000 0.447 14 W N 0.789 122.032 121.300 -0.095 0.000 2.363 14 W HA -0.137 4.503 4.660 -0.034 0.000 0.296 14 W C 2.317 178.764 176.519 -0.120 0.000 1.212 14 W CA 1.609 58.887 57.345 -0.112 0.000 1.260 14 W CB -0.557 28.868 29.460 -0.058 0.000 1.131 14 W HN 0.407 nan 8.180 nan 0.000 0.530 15 G N 0.930 109.744 108.800 0.025 0.000 2.469 15 G HA2 -0.384 3.553 3.960 -0.038 0.000 0.219 15 G HA3 -0.384 3.553 3.960 -0.038 0.000 0.219 15 G C 1.590 176.392 174.900 -0.163 0.000 1.150 15 G CA 1.465 46.535 45.100 -0.050 0.000 0.763 15 G HN 0.258 nan 8.290 nan 0.000 0.561 16 K N 0.510 120.778 120.400 -0.220 0.000 2.002 16 K HA -0.060 4.237 4.320 -0.038 0.000 0.209 16 K C 2.472 178.812 176.600 -0.435 0.000 1.048 16 K CA 1.671 57.788 56.287 -0.283 0.000 0.930 16 K CB -0.610 31.689 32.500 -0.335 0.000 0.714 16 K HN 0.194 nan 8.250 nan 0.000 0.438 17 V N 2.312 121.789 119.914 -0.728 0.000 2.370 17 V HA -0.248 3.849 4.120 -0.038 0.000 0.252 17 V C 2.103 177.730 176.094 -0.777 0.000 1.068 17 V CA 2.288 63.863 62.300 -1.207 0.000 1.061 17 V CB -0.570 30.237 31.823 -1.692 0.000 0.656 17 V HN 0.432 nan 8.190 nan 0.000 0.455 18 E N -0.270 119.611 120.200 -0.531 0.000 2.418 18 E HA -0.031 4.296 4.350 -0.038 0.000 0.197 18 E C 2.150 178.658 176.600 -0.153 0.000 1.026 18 E CA 0.807 57.041 56.400 -0.276 0.000 0.862 18 E CB -0.146 29.464 29.700 -0.150 0.000 0.799 18 E HN 0.647 nan 8.360 nan 0.000 0.518 19 A N 1.072 123.803 122.820 -0.149 0.000 2.072 19 A HA -0.083 4.214 4.320 -0.038 0.000 0.216 19 A C 1.065 178.636 177.584 -0.022 0.000 1.156 19 A CA 0.822 52.820 52.037 -0.066 0.000 0.701 19 A CB 0.401 19.369 19.000 -0.053 0.000 0.816 19 A HN 0.054 nan 8.150 nan 0.000 0.458 20 D N -1.478 118.918 120.400 -0.006 0.000 3.060 20 D HA 0.207 4.824 4.640 -0.038 0.000 0.326 20 D C 0.455 176.833 176.300 0.129 0.000 1.253 20 D CA -0.437 53.614 54.000 0.086 0.000 0.737 20 D CB -0.243 40.647 40.800 0.150 0.000 1.260 20 D HN 0.032 nan 8.370 nan 0.000 0.542 21 I N 1.422 121.995 120.570 0.006 0.000 2.142 21 I HA -0.087 4.060 4.170 -0.038 0.000 0.240 21 I C 2.177 178.310 176.117 0.028 0.000 1.078 21 I CA 1.867 63.153 61.300 -0.023 0.000 1.343 21 I CB -0.150 37.832 38.000 -0.031 0.000 1.046 21 I HN 0.258 nan 8.210 nan 0.000 0.405 22 A N 0.151 122.985 122.820 0.024 0.000 1.892 22 A HA -0.201 4.096 4.320 -0.038 0.000 0.218 22 A C 2.428 180.011 177.584 -0.002 0.000 1.188 22 A CA 2.149 54.197 52.037 0.018 0.000 0.631 22 A CB -1.816 17.192 19.000 0.014 0.000 0.822 22 A HN 0.535 nan 8.150 nan 0.000 0.447 23 G N -1.632 107.157 108.800 -0.018 0.000 2.404 23 G HA2 -0.179 3.758 3.960 -0.038 0.000 0.215 23 G HA3 -0.179 3.758 3.960 -0.038 0.000 0.215 23 G C 1.365 176.174 174.900 -0.152 0.000 1.174 23 G CA 1.241 46.287 45.100 -0.090 0.000 0.780 23 G HN 0.693 nan 8.290 nan 0.000 0.537 24 H N 0.260 119.265 119.070 -0.107 0.000 2.319 24 H HA -0.009 4.524 4.556 -0.039 0.000 0.299 24 H C 2.839 178.109 175.328 -0.096 0.000 1.092 24 H CA 1.570 57.541 56.048 -0.128 0.000 1.302 24 H CB -0.375 29.265 29.762 -0.203 0.000 1.373 24 H HN 0.360 nan 8.280 nan 0.000 0.497 25 G N -0.081 108.743 108.800 0.040 0.000 2.421 25 G HA2 -0.331 3.606 3.960 -0.038 0.000 0.216 25 G HA3 -0.331 3.606 3.960 -0.038 0.000 0.216 25 G C 1.570 176.446 174.900 -0.040 0.000 1.171 25 G CA 0.843 45.955 45.100 0.020 0.000 0.775 25 G HN 0.452 nan 8.290 nan 0.000 0.543 26 Q N 0.262 120.031 119.800 -0.052 0.000 2.014 26 Q HA -0.193 4.124 4.340 -0.038 0.000 0.207 26 Q C 2.421 178.345 176.000 -0.126 0.000 0.993 26 Q CA 2.014 57.764 55.803 -0.089 0.000 0.850 26 Q CB -0.274 28.421 28.738 -0.071 0.000 0.916 26 Q HN 0.635 nan 8.270 nan 0.000 0.417 27 E N -0.429 119.702 120.200 -0.114 0.000 2.118 27 E HA -0.177 4.150 4.350 -0.038 0.000 0.195 27 E C 2.132 178.670 176.600 -0.102 0.000 0.992 27 E CA 1.411 57.744 56.400 -0.111 0.000 0.804 27 E CB 0.009 29.635 29.700 -0.124 0.000 0.741 27 E HN 0.244 nan 8.360 nan 0.000 0.458 28 V N 1.682 121.544 119.914 -0.087 0.000 2.343 28 V HA -0.248 3.849 4.120 -0.038 0.000 0.247 28 V C 2.306 178.271 176.094 -0.214 0.000 1.051 28 V CA 1.380 63.633 62.300 -0.078 0.000 1.036 28 V CB -0.385 31.434 31.823 -0.007 0.000 0.654 28 V HN 0.300 nan 8.190 nan 0.000 0.451 29 L N -0.673 120.349 121.223 -0.335 0.000 2.056 29 L HA -0.139 4.178 4.340 -0.038 0.000 0.207 29 L C 2.397 178.769 176.870 -0.829 0.000 1.078 29 L CA 1.743 56.126 54.840 -0.763 0.000 0.749 29 L CB -0.565 41.025 42.059 -0.782 0.000 0.901 29 L HN 0.312 nan 8.230 nan 0.000 0.433 30 I N -0.296 120.036 120.570 -0.397 0.000 2.226 30 I HA -0.296 3.851 4.170 -0.038 0.000 0.245 30 I C 2.778 178.796 176.117 -0.165 0.000 1.100 30 I CA 1.014 62.191 61.300 -0.204 0.000 1.374 30 I CB -0.440 37.488 38.000 -0.119 0.000 1.057 30 I HN 0.243 nan 8.210 nan 0.000 0.413 31 R N 1.496 121.896 120.500 -0.165 0.000 2.096 31 R HA -0.216 4.101 4.340 -0.038 0.000 0.240 31 R C 2.208 178.432 176.300 -0.127 0.000 1.139 31 R CA 1.678 57.696 56.100 -0.136 0.000 0.952 31 R CB -0.704 29.540 30.300 -0.094 0.000 0.854 31 R HN 0.256 nan 8.270 nan 0.000 0.436 32 L N -0.525 120.603 121.223 -0.160 0.000 1.994 32 L HA -0.068 4.249 4.340 -0.038 0.000 0.208 32 L C 1.876 178.774 176.870 0.047 0.000 1.071 32 L CA 1.747 56.553 54.840 -0.057 0.000 0.745 32 L CB -0.626 41.329 42.059 -0.173 0.000 0.892 32 L HN 0.146 nan 8.230 nan 0.000 0.431 33 F N -0.071 119.830 119.950 -0.081 0.000 2.171 33 F HA -0.171 4.332 4.527 -0.040 0.000 0.300 33 F C 2.743 178.475 175.800 -0.113 0.000 1.090 33 F CA 1.518 59.456 58.000 -0.104 0.000 1.293 33 F CB -1.934 36.958 39.000 -0.181 0.000 1.013 33 F HN 0.355 nan 8.300 nan 0.000 0.486 34 T N -3.007 111.576 114.554 0.048 0.000 2.937 34 T HA 0.068 4.395 4.350 -0.038 0.000 0.260 34 T C 2.327 176.936 174.700 -0.153 0.000 1.051 34 T CA 1.042 63.110 62.100 -0.053 0.000 1.141 34 T CB -0.985 67.840 68.868 -0.071 0.000 0.879 34 T HN 0.223 nan 8.240 nan 0.000 0.459 35 G N 0.404 109.058 108.800 -0.243 0.000 2.511 35 G HA2 0.009 3.946 3.960 -0.038 0.000 0.217 35 G HA3 0.009 3.946 3.960 -0.038 0.000 0.217 35 G C 0.602 175.016 174.900 -0.809 0.000 1.133 35 G CA 0.141 44.923 45.100 -0.531 0.000 0.792 35 G HN 0.698 nan 8.290 nan 0.000 0.539 36 H N -0.543 118.430 119.070 -0.161 0.000 2.538 36 H HA 0.186 4.723 4.556 -0.031 0.000 0.239 36 H C -2.138 173.156 175.328 -0.057 0.000 1.401 36 H CA -1.253 54.691 56.048 -0.174 0.000 1.499 36 H CB 1.771 31.349 29.762 -0.308 0.000 1.624 36 H HN 0.111 nan 8.280 nan 0.000 0.524 37 P HA -0.167 nan 4.420 nan 0.000 0.225 37 P C 1.684 179.014 177.300 0.051 0.000 1.148 37 P CA 0.955 64.073 63.100 0.029 0.000 0.779 37 P CB 0.378 32.075 31.700 -0.006 0.000 0.780 38 E N 0.131 120.377 120.200 0.076 0.000 2.347 38 E HA -0.129 4.198 4.350 -0.038 0.000 0.196 38 E C 1.196 177.860 176.600 0.106 0.000 1.008 38 E CA 1.633 58.094 56.400 0.102 0.000 0.852 38 E CB -1.431 28.361 29.700 0.154 0.000 0.783 38 E HN 0.301 nan 8.360 nan 0.000 0.505 39 T N -0.956 113.634 114.554 0.061 0.000 3.035 39 T HA -0.050 4.277 4.350 -0.038 0.000 0.268 39 T C 1.790 176.663 174.700 0.289 0.000 1.109 39 T CA 0.581 62.731 62.100 0.084 0.000 1.119 39 T CB -0.141 68.794 68.868 0.112 0.000 0.900 39 T HN 0.087 nan 8.240 nan 0.000 0.503 40 L N 0.880 122.187 121.223 0.141 0.000 2.270 40 L HA 0.255 4.572 4.340 -0.038 0.000 0.210 40 L C 2.201 179.137 176.870 0.110 0.000 1.104 40 L CA 1.338 56.188 54.840 0.017 0.000 0.804 40 L CB -0.451 41.486 42.059 -0.203 0.000 0.937 40 L HN 0.104 nan 8.230 nan 0.000 0.450 41 E N -0.386 119.865 120.200 0.084 0.000 2.482 41 E HA -0.068 4.259 4.350 -0.038 0.000 0.196 41 E C 1.521 178.131 176.600 0.017 0.000 1.047 41 E CA 0.101 56.535 56.400 0.057 0.000 0.869 41 E CB 0.027 29.759 29.700 0.053 0.000 0.836 41 E HN 0.386 nan 8.360 nan 0.000 0.520 42 K N 0.098 120.486 120.400 -0.021 0.000 2.515 42 K HA -0.020 4.277 4.320 -0.038 0.000 0.196 42 K C 0.055 176.309 176.600 -0.578 0.000 1.038 42 K CA 0.434 56.545 56.287 -0.294 0.000 0.967 42 K CB -0.103 32.156 32.500 -0.401 0.000 0.780 42 K HN 0.072 nan 8.250 nan 0.000 0.483 43 F N 0.425 120.385 119.950 0.016 0.000 2.610 43 F HA 0.180 4.683 4.527 -0.040 0.000 0.355 43 F C 0.792 176.542 175.800 -0.083 0.000 1.140 43 F CA -0.967 57.001 58.000 -0.052 0.000 1.037 43 F CB 1.551 40.534 39.000 -0.027 0.000 1.287 43 F HN -0.237 nan 8.300 nan 0.000 0.457 44 D N 2.040 122.465 120.400 0.042 0.000 2.104 44 D HA -0.193 4.424 4.640 -0.038 0.000 0.194 44 D C 2.150 178.466 176.300 0.028 0.000 0.994 44 D CA 1.451 55.469 54.000 0.030 0.000 0.830 44 D CB 0.044 40.850 40.800 0.010 0.000 0.959 44 D HN 0.568 nan 8.370 nan 0.000 0.452 45 K N -0.012 120.341 120.400 -0.078 0.000 2.362 45 K HA -0.160 4.137 4.320 -0.038 0.000 0.202 45 K C 1.018 177.569 176.600 -0.081 0.000 1.045 45 K CA 1.093 57.279 56.287 -0.168 0.000 0.936 45 K CB -0.270 31.964 32.500 -0.444 0.000 0.747 45 K HN 0.148 nan 8.250 nan 0.000 0.467 46 F N 1.751 121.719 119.950 0.031 0.000 2.706 46 F HA 0.220 4.723 4.527 -0.041 0.000 0.308 46 F C 1.693 177.336 175.800 -0.262 0.000 1.095 46 F CA -0.630 57.238 58.000 -0.220 0.000 1.244 46 F CB 0.347 39.088 39.000 -0.433 0.000 1.063 46 F HN -0.004 nan 8.300 nan 0.000 0.582 47 K N 0.644 121.089 120.400 0.075 0.000 2.211 47 K HA -0.201 4.096 4.320 -0.038 0.000 0.203 47 K C 1.500 178.113 176.600 0.023 0.000 1.050 47 K CA 2.088 58.396 56.287 0.033 0.000 0.945 47 K CB -1.151 31.385 32.500 0.060 0.000 0.732 47 K HN 0.470 nan 8.250 nan 0.000 0.451 48 H N 0.803 119.893 119.070 0.034 0.000 2.491 48 H HA 0.103 4.637 4.556 -0.038 0.000 0.290 48 H C 0.572 175.910 175.328 0.017 0.000 1.050 48 H CA 0.190 56.253 56.048 0.025 0.000 1.309 48 H CB -0.441 29.339 29.762 0.030 0.000 1.392 48 H HN 0.008 nan 8.280 nan 0.000 0.554 49 L N 2.339 123.291 121.223 -0.452 0.000 2.536 49 L HA 0.075 4.392 4.340 -0.038 0.000 0.282 49 L C 0.594 177.369 176.870 -0.158 0.000 1.147 49 L CA -0.220 54.418 54.840 -0.336 0.000 0.936 49 L CB 0.534 42.360 42.059 -0.388 0.000 1.279 49 L HN 0.307 nan 8.230 nan 0.000 0.461 50 K N 0.730 121.084 120.400 -0.076 0.000 2.356 50 K HA 0.115 4.412 4.320 -0.038 0.000 0.195 50 K C 0.795 177.370 176.600 -0.041 0.000 1.037 50 K CA 0.332 56.593 56.287 -0.043 0.000 1.014 50 K CB 0.292 32.787 32.500 -0.009 0.000 0.815 50 K HN 0.625 nan 8.250 nan 0.000 0.507 51 T N -2.707 111.822 114.554 -0.042 0.000 2.906 51 T HA 0.300 4.627 4.350 -0.038 0.000 0.295 51 T C 0.962 175.637 174.700 -0.043 0.000 1.075 51 T CA -0.827 61.252 62.100 -0.035 0.000 1.005 51 T CB 2.611 71.467 68.868 -0.020 0.000 1.136 51 T HN -0.029 nan 8.240 nan 0.000 0.498 52 E N 0.974 121.152 120.200 -0.038 0.000 2.097 52 E HA -0.156 4.171 4.350 -0.038 0.000 0.196 52 E C 2.276 178.855 176.600 -0.035 0.000 1.000 52 E CA 1.745 58.122 56.400 -0.039 0.000 0.804 52 E CB -0.576 29.102 29.700 -0.038 0.000 0.740 52 E HN 0.788 nan 8.360 nan 0.000 0.454 53 A N 0.862 123.667 122.820 -0.026 0.000 1.883 53 A HA -0.281 4.016 4.320 -0.038 0.000 0.217 53 A C 1.981 179.557 177.584 -0.013 0.000 1.186 53 A CA 1.950 53.976 52.037 -0.018 0.000 0.624 53 A CB -0.631 18.362 19.000 -0.011 0.000 0.822 53 A HN 0.373 nan 8.150 nan 0.000 0.444 54 E N -0.765 119.428 120.200 -0.012 0.000 2.106 54 E HA -0.163 4.164 4.350 -0.038 0.000 0.192 54 E C 2.104 178.692 176.600 -0.020 0.000 0.984 54 E CA 1.344 57.743 56.400 -0.000 0.000 0.806 54 E CB -0.286 29.415 29.700 0.002 0.000 0.750 54 E HN 0.674 nan 8.360 nan 0.000 0.458 55 M N 0.675 120.243 119.600 -0.053 0.000 2.108 55 M HA -0.179 4.278 4.480 -0.038 0.000 0.261 55 M C 2.117 178.386 176.300 -0.052 0.000 1.066 55 M CA 1.459 56.713 55.300 -0.077 0.000 1.107 55 M CB -0.115 32.441 32.600 -0.073 0.000 1.356 55 M HN -0.073 nan 8.290 nan 0.000 0.406 56 K N -0.101 120.275 120.400 -0.038 0.000 2.288 56 K HA 0.012 4.309 4.320 -0.038 0.000 0.201 56 K C 1.818 178.410 176.600 -0.014 0.000 1.048 56 K CA 1.124 57.391 56.287 -0.033 0.000 0.956 56 K CB -0.034 32.446 32.500 -0.034 0.000 0.746 56 K HN 0.288 nan 8.250 nan 0.000 0.461 57 A N 0.927 123.747 122.820 0.000 0.000 2.178 57 A HA 0.003 4.300 4.320 -0.038 0.000 0.211 57 A C 1.107 178.714 177.584 0.037 0.000 1.157 57 A CA 0.123 52.170 52.037 0.017 0.000 0.780 57 A CB 0.142 19.156 19.000 0.023 0.000 0.828 57 A HN 0.113 nan 8.150 nan 0.000 0.476 58 S N 0.663 116.389 115.700 0.043 0.000 2.430 58 S HA 0.147 4.594 4.470 -0.038 0.000 0.282 58 S C 0.897 175.548 174.600 0.085 0.000 1.186 58 S CA -0.456 57.796 58.200 0.085 0.000 1.060 58 S CB 0.143 63.401 63.200 0.097 0.000 0.966 58 S HN 0.394 nan 8.310 nan 0.000 0.501 59 E N 3.748 124.002 120.200 0.090 0.000 2.153 59 E HA -0.142 4.185 4.350 -0.038 0.000 0.194 59 E C 1.278 177.952 176.600 0.123 0.000 0.988 59 E CA 1.142 57.593 56.400 0.085 0.000 0.811 59 E CB -0.174 29.567 29.700 0.068 0.000 0.746 59 E HN 0.844 nan 8.360 nan 0.000 0.466 60 D N 0.189 120.696 120.400 0.178 0.000 2.224 60 D HA -0.080 4.537 4.640 -0.038 0.000 0.205 60 D C 2.043 178.565 176.300 0.370 0.000 0.965 60 D CA 0.321 54.469 54.000 0.248 0.000 0.852 60 D CB 0.038 40.995 40.800 0.260 0.000 0.947 60 D HN 0.106 nan 8.370 nan 0.000 0.494 61 L N 0.049 121.454 121.223 0.303 0.000 2.044 61 L HA -0.091 4.226 4.340 -0.038 0.000 0.205 61 L C 2.146 179.086 176.870 0.116 0.000 1.075 61 L CA 1.170 56.097 54.840 0.145 0.000 0.747 61 L CB -0.144 41.831 42.059 -0.140 0.000 0.903 61 L HN -0.123 nan 8.230 nan 0.000 0.435 62 K N 0.083 120.532 120.400 0.081 0.000 2.034 62 K HA -0.312 3.985 4.320 -0.038 0.000 0.214 62 K C 2.186 178.845 176.600 0.099 0.000 1.051 62 K CA 2.384 58.710 56.287 0.065 0.000 0.931 62 K CB -0.214 32.314 32.500 0.045 0.000 0.715 62 K HN 0.229 nan 8.250 nan 0.000 0.446 63 K N -0.292 120.185 120.400 0.128 0.000 2.026 63 K HA -0.222 4.075 4.320 -0.038 0.000 0.208 63 K C 2.069 178.746 176.600 0.129 0.000 1.048 63 K CA 1.830 58.183 56.287 0.111 0.000 0.929 63 K CB -0.185 32.378 32.500 0.104 0.000 0.713 63 K HN 0.273 nan 8.250 nan 0.000 0.439 64 H N -0.689 118.470 119.070 0.147 0.000 2.290 64 H HA -0.085 4.447 4.556 -0.040 0.000 0.298 64 H C 1.972 177.365 175.328 0.108 0.000 1.087 64 H CA 2.122 58.271 56.048 0.168 0.000 1.291 64 H CB -0.363 29.591 29.762 0.321 0.000 1.369 64 H HN 0.436 nan 8.280 nan 0.000 0.492 65 G N -1.287 107.652 108.800 0.231 0.000 2.469 65 G HA2 -0.312 3.625 3.960 -0.038 0.000 0.219 65 G HA3 -0.312 3.625 3.960 -0.038 0.000 0.219 65 G C 1.740 176.706 174.900 0.109 0.000 1.150 65 G CA 1.423 46.595 45.100 0.120 0.000 0.763 65 G HN 0.405 nan 8.290 nan 0.000 0.561 66 T N 0.697 115.306 114.554 0.092 0.000 2.746 66 T HA -0.114 4.213 4.350 -0.038 0.000 0.267 66 T C 2.577 177.324 174.700 0.078 0.000 1.039 66 T CA 1.277 63.421 62.100 0.074 0.000 1.142 66 T CB -0.278 68.624 68.868 0.056 0.000 0.866 66 T HN 0.079 nan 8.240 nan 0.000 0.444 67 V N 1.266 121.218 119.914 0.062 0.000 2.287 67 V HA -0.169 3.928 4.120 -0.038 0.000 0.248 67 V C 2.657 178.804 176.094 0.089 0.000 1.053 67 V CA 1.441 63.768 62.300 0.045 0.000 1.027 67 V CB -0.827 30.975 31.823 -0.036 0.000 0.646 67 V HN 0.312 nan 8.190 nan 0.000 0.447 68 V N -0.153 119.841 119.914 0.133 0.000 2.233 68 V HA -0.281 3.816 4.120 -0.038 0.000 0.247 68 V C 2.323 178.507 176.094 0.150 0.000 1.050 68 V CA 2.221 64.620 62.300 0.164 0.000 1.010 68 V CB -0.611 31.338 31.823 0.210 0.000 0.637 68 V HN 0.432 nan 8.190 nan 0.000 0.444 69 L N -0.373 120.960 121.223 0.183 0.000 2.093 69 L HA -0.156 4.161 4.340 -0.038 0.000 0.208 69 L C 2.642 179.696 176.870 0.307 0.000 1.085 69 L CA 1.866 56.888 54.840 0.304 0.000 0.755 69 L CB -1.121 41.101 42.059 0.272 0.000 0.904 69 L HN 0.404 nan 8.230 nan 0.000 0.435 70 T N 0.234 114.901 114.554 0.188 0.000 2.684 70 T HA -0.208 4.119 4.350 -0.038 0.000 0.267 70 T C 2.057 176.805 174.700 0.080 0.000 1.036 70 T CA 1.462 63.649 62.100 0.146 0.000 1.148 70 T CB -0.264 68.660 68.868 0.094 0.000 0.863 70 T HN 0.459 nan 8.240 nan 0.000 0.436 71 A N 1.317 124.171 122.820 0.056 0.000 1.883 71 A HA -0.047 4.250 4.320 -0.038 0.000 0.217 71 A C 2.264 179.787 177.584 -0.101 0.000 1.186 71 A CA 1.459 53.498 52.037 0.004 0.000 0.624 71 A CB -0.886 18.137 19.000 0.039 0.000 0.822 71 A HN 0.403 nan 8.150 nan 0.000 0.444 72 L N 0.200 121.339 121.223 -0.140 0.000 2.046 72 L HA -0.047 4.270 4.340 -0.038 0.000 0.208 72 L C 2.402 178.941 176.870 -0.550 0.000 1.077 72 L CA 2.346 56.950 54.840 -0.392 0.000 0.747 72 L CB -1.165 40.677 42.059 -0.362 0.000 0.896 72 L HN 0.316 nan 8.230 nan 0.000 0.432 73 G N -0.961 107.594 108.800 -0.409 0.000 2.491 73 G HA2 -0.274 3.663 3.960 -0.038 0.000 0.218 73 G HA3 -0.274 3.663 3.960 -0.038 0.000 0.218 73 G C 1.557 176.294 174.900 -0.271 0.000 1.180 73 G CA 0.695 45.510 45.100 -0.475 0.000 0.774 73 G HN 0.607 nan 8.290 nan 0.000 0.562 74 G N 0.907 109.625 108.800 -0.136 0.000 2.469 74 G HA2 -0.222 3.715 3.960 -0.038 0.000 0.219 74 G HA3 -0.222 3.715 3.960 -0.038 0.000 0.219 74 G C 1.788 176.612 174.900 -0.127 0.000 1.150 74 G CA 0.952 45.995 45.100 -0.095 0.000 0.763 74 G HN 0.462 nan 8.290 nan 0.000 0.561 75 I N 0.257 120.717 120.570 -0.183 0.000 2.163 75 I HA -0.125 4.022 4.170 -0.038 0.000 0.240 75 I C 2.764 178.793 176.117 -0.146 0.000 1.081 75 I CA 0.718 61.923 61.300 -0.158 0.000 1.353 75 I CB -0.285 37.546 38.000 -0.281 0.000 1.054 75 I HN 0.119 nan 8.210 nan 0.000 0.407 76 L N 0.534 121.597 121.223 -0.267 0.000 2.081 76 L HA -0.254 4.063 4.340 -0.038 0.000 0.212 76 L C 2.301 179.051 176.870 -0.200 0.000 1.080 76 L CA 1.614 56.335 54.840 -0.199 0.000 0.754 76 L CB -0.628 41.204 42.059 -0.379 0.000 0.893 76 L HN 0.237 nan 8.230 nan 0.000 0.433 77 K N -0.358 119.924 120.400 -0.196 0.000 2.504 77 K HA -0.077 4.220 4.320 -0.038 0.000 0.195 77 K C 1.540 178.015 176.600 -0.209 0.000 1.036 77 K CA 0.423 56.614 56.287 -0.161 0.000 0.984 77 K CB 0.111 32.555 32.500 -0.093 0.000 0.788 77 K HN 0.106 nan 8.250 nan 0.000 0.488 78 K N 0.894 121.164 120.400 -0.218 0.000 2.444 78 K HA 0.040 4.337 4.320 -0.038 0.000 0.193 78 K C -0.138 176.229 176.600 -0.389 0.000 1.024 78 K CA 0.232 56.395 56.287 -0.205 0.000 1.077 78 K CB 0.160 32.616 32.500 -0.074 0.000 0.833 78 K HN 0.074 nan 8.250 nan 0.000 0.517 79 K N 0.306 120.221 120.400 -0.810 0.000 3.278 79 K HA -0.257 4.040 4.320 -0.038 0.000 0.270 79 K C 0.668 176.615 176.600 -1.089 0.000 0.955 79 K CA 0.367 55.544 56.287 -1.849 0.000 0.723 79 K CB -1.972 29.584 32.500 -1.573 0.000 1.382 79 K HN 0.531 nan 8.250 nan 0.000 0.461 80 G N -0.352 108.084 108.800 -0.607 0.000 2.225 80 G HA2 -0.323 3.614 3.960 -0.038 0.000 0.254 80 G HA3 -0.323 3.614 3.960 -0.038 0.000 0.254 80 G C -0.020 174.373 174.900 -0.847 0.000 0.988 80 G CA 0.554 45.361 45.100 -0.487 0.000 0.625 80 G HN 0.629 nan 8.290 nan 0.000 0.527 81 H N 0.834 119.632 119.070 -0.453 0.000 2.672 81 H HA 0.409 4.944 4.556 -0.034 0.000 0.262 81 H C 1.441 176.661 175.328 -0.180 0.000 1.577 81 H CA 0.447 56.322 56.048 -0.287 0.000 1.183 81 H CB -0.417 29.224 29.762 -0.202 0.000 1.546 81 H HN 0.791 nan 8.280 nan 0.000 0.502 82 H N -1.582 117.489 119.070 0.002 0.000 2.592 82 H HA 0.125 4.658 4.556 -0.040 0.000 0.279 82 H C 1.304 176.645 175.328 0.022 0.000 1.089 82 H CA -0.014 56.035 56.048 0.003 0.000 1.150 82 H CB 0.652 30.412 29.762 -0.004 0.000 1.575 82 H HN 0.301 nan 8.280 nan 0.000 0.547 83 E N 2.804 123.144 120.200 0.234 0.000 2.086 83 E HA -0.242 4.085 4.350 -0.038 0.000 0.205 83 E C 2.368 179.033 176.600 0.108 0.000 1.027 83 E CA 2.320 58.820 56.400 0.166 0.000 0.830 83 E CB -0.310 29.447 29.700 0.095 0.000 0.751 83 E HN 0.542 nan 8.360 nan 0.000 0.456 84 A N -0.092 122.778 122.820 0.083 0.000 1.933 84 A HA -0.172 4.125 4.320 -0.038 0.000 0.218 84 A C 2.003 179.620 177.584 0.055 0.000 1.175 84 A CA 1.849 53.920 52.037 0.057 0.000 0.628 84 A CB -0.531 18.493 19.000 0.040 0.000 0.814 84 A HN 0.315 nan 8.150 nan 0.000 0.444 85 E N -0.581 119.657 120.200 0.064 0.000 2.170 85 E HA 0.037 4.364 4.350 -0.038 0.000 0.191 85 E C 1.887 178.513 176.600 0.044 0.000 0.981 85 E CA 0.722 57.150 56.400 0.047 0.000 0.830 85 E CB -0.207 29.514 29.700 0.035 0.000 0.775 85 E HN 0.618 nan 8.360 nan 0.000 0.470 86 L N 0.557 121.808 121.223 0.046 0.000 2.127 86 L HA -0.023 4.294 4.340 -0.038 0.000 0.203 86 L C 2.210 179.101 176.870 0.036 0.000 1.080 86 L CA 1.101 55.953 54.840 0.019 0.000 0.768 86 L CB -0.050 41.965 42.059 -0.073 0.000 0.924 86 L HN -0.011 nan 8.230 nan 0.000 0.444 87 K N 0.503 120.932 120.400 0.048 0.000 2.015 87 K HA -0.195 4.102 4.320 -0.038 0.000 0.216 87 K C -0.639 175.990 176.600 0.049 0.000 1.052 87 K CA 2.415 58.729 56.287 0.045 0.000 0.937 87 K CB -1.133 31.394 32.500 0.045 0.000 0.719 87 K HN 0.295 nan 8.250 nan 0.000 0.446 88 P HA -0.165 nan 4.420 nan 0.000 0.220 88 P C 1.375 178.734 177.300 0.098 0.000 1.148 88 P CA 1.384 64.521 63.100 0.062 0.000 0.803 88 P CB 0.006 31.744 31.700 0.062 0.000 0.782 89 L N -0.749 120.543 121.223 0.115 0.000 2.095 89 L HA -0.013 4.304 4.340 -0.038 0.000 0.204 89 L C 2.810 179.789 176.870 0.182 0.000 1.080 89 L CA 1.193 56.141 54.840 0.180 0.000 0.759 89 L CB -1.122 41.001 42.059 0.108 0.000 0.914 89 L HN -0.083 nan 8.230 nan 0.000 0.439 90 A N -0.141 122.729 122.820 0.084 0.000 1.892 90 A HA -0.300 3.997 4.320 -0.038 0.000 0.218 90 A C 2.191 179.853 177.584 0.131 0.000 1.188 90 A CA 1.893 54.003 52.037 0.121 0.000 0.631 90 A CB -0.594 18.443 19.000 0.062 0.000 0.822 90 A HN 0.448 nan 8.150 nan 0.000 0.447 91 Q N -0.167 119.668 119.800 0.059 0.000 2.061 91 Q HA -0.173 4.144 4.340 -0.038 0.000 0.204 91 Q C 2.575 178.537 176.000 -0.064 0.000 0.984 91 Q CA 2.253 58.048 55.803 -0.013 0.000 0.846 91 Q CB -0.279 28.454 28.738 -0.009 0.000 0.902 91 Q HN 0.884 nan 8.270 nan 0.000 0.421 92 S N -0.218 115.473 115.700 -0.015 0.000 2.368 92 S HA -0.204 4.243 4.470 -0.038 0.000 0.225 92 S C 1.593 175.972 174.600 -0.368 0.000 1.030 92 S CA 1.406 59.487 58.200 -0.199 0.000 0.999 92 S CB -0.497 62.629 63.200 -0.124 0.000 0.844 92 S HN 0.417 nan 8.310 nan 0.000 0.459 93 H N 1.949 120.953 119.070 -0.110 0.000 2.423 93 H HA 0.342 4.875 4.556 -0.038 0.000 0.297 93 H C 2.453 177.606 175.328 -0.292 0.000 1.075 93 H CA 1.261 57.298 56.048 -0.019 0.000 1.342 93 H CB -0.613 29.254 29.762 0.176 0.000 1.395 93 H HN 0.600 nan 8.280 nan 0.000 0.530 94 A N -0.499 122.058 122.820 -0.438 0.000 1.930 94 A HA -0.080 4.217 4.320 -0.038 0.000 0.215 94 A C 2.260 179.441 177.584 -0.671 0.000 1.176 94 A CA 1.771 53.097 52.037 -1.185 0.000 0.632 94 A CB -0.434 17.741 19.000 -1.375 0.000 0.819 94 A HN 0.390 nan 8.150 nan 0.000 0.445 95 T N -1.185 113.147 114.554 -0.369 0.000 2.925 95 T HA 0.040 4.367 4.350 -0.038 0.000 0.245 95 T C 2.021 176.611 174.700 -0.183 0.000 1.025 95 T CA 1.362 63.337 62.100 -0.208 0.000 1.149 95 T CB 0.030 68.802 68.868 -0.161 0.000 0.866 95 T HN 0.479 nan 8.240 nan 0.000 0.437 96 K N -0.223 120.000 120.400 -0.295 0.000 2.121 96 K HA -0.002 4.295 4.320 -0.038 0.000 0.203 96 K C 2.105 178.576 176.600 -0.214 0.000 1.041 96 K CA 0.536 56.654 56.287 -0.281 0.000 0.969 96 K CB 0.105 32.360 32.500 -0.408 0.000 0.799 96 K HN 0.298 nan 8.250 nan 0.000 0.456 97 H N 1.632 120.617 119.070 -0.141 0.000 2.512 97 H HA 0.105 4.637 4.556 -0.041 0.000 0.279 97 H C -0.080 175.200 175.328 -0.081 0.000 0.999 97 H CA 0.558 56.518 56.048 -0.147 0.000 1.283 97 H CB 0.187 29.801 29.762 -0.246 0.000 1.421 97 H HN 0.107 nan 8.280 nan 0.000 0.554 98 K N 0.784 121.164 120.400 -0.034 0.000 3.451 98 K HA -0.150 4.147 4.320 -0.038 0.000 0.273 98 K C -0.507 176.165 176.600 0.119 0.000 0.944 98 K CA 0.335 56.652 56.287 0.050 0.000 0.734 98 K CB -1.991 30.645 32.500 0.226 0.000 1.437 98 K HN 0.282 nan 8.250 nan 0.000 0.454 99 I N 1.684 122.251 120.570 -0.004 0.000 2.304 99 I HA 0.189 4.336 4.170 -0.038 0.000 0.291 99 I C -1.710 174.406 176.117 -0.001 0.000 1.018 99 I CA -2.699 58.614 61.300 0.021 0.000 1.260 99 I CB 0.508 38.657 38.000 0.248 0.000 1.390 99 I HN -0.049 nan 8.210 nan 0.000 0.475 100 P HA 0.143 nan 4.420 nan 0.000 0.268 100 P C 1.311 178.571 177.300 -0.067 0.000 1.208 100 P CA -0.087 63.029 63.100 0.026 0.000 0.777 100 P CB 1.273 32.837 31.700 -0.226 0.000 0.875 101 I N 1.423 122.018 120.570 0.042 0.000 2.614 101 I HA -0.247 3.900 4.170 -0.038 0.000 0.258 101 I C 1.968 177.963 176.117 -0.203 0.000 1.189 101 I CA 1.425 62.620 61.300 -0.174 0.000 1.462 101 I CB 0.013 37.833 38.000 -0.299 0.000 1.092 101 I HN 0.252 nan 8.210 nan 0.000 0.442 102 K N 0.646 120.912 120.400 -0.223 0.000 2.218 102 K HA -0.243 4.054 4.320 -0.038 0.000 0.205 102 K C 1.703 177.936 176.600 -0.611 0.000 1.046 102 K CA 1.895 57.932 56.287 -0.417 0.000 0.933 102 K CB -0.412 31.863 32.500 -0.374 0.000 0.728 102 K HN 0.343 nan 8.250 nan 0.000 0.454 103 Y N -0.096 119.950 120.300 -0.423 0.000 2.314 103 Y HA -0.023 4.510 4.550 -0.029 0.000 0.293 103 Y C 1.915 177.760 175.900 -0.091 0.000 1.129 103 Y CA 0.403 58.378 58.100 -0.210 0.000 1.201 103 Y CB -0.827 37.675 38.460 0.071 0.000 0.999 103 Y HN 0.048 nan 8.280 nan 0.000 0.541 104 L N 0.722 121.975 121.223 0.049 0.000 2.042 104 L HA -0.211 4.106 4.340 -0.038 0.000 0.210 104 L C 2.377 179.237 176.870 -0.017 0.000 1.076 104 L CA 2.038 56.872 54.840 -0.009 0.000 0.749 104 L CB -0.809 41.148 42.059 -0.170 0.000 0.893 104 L HN 0.287 nan 8.230 nan 0.000 0.432 105 E N -0.913 119.218 120.200 -0.115 0.000 2.033 105 E HA -0.285 4.042 4.350 -0.038 0.000 0.199 105 E C 2.203 178.850 176.600 0.078 0.000 1.011 105 E CA 1.947 58.304 56.400 -0.072 0.000 0.815 105 E CB -0.302 29.294 29.700 -0.173 0.000 0.755 105 E HN 0.433 nan 8.360 nan 0.000 0.451 106 F N 1.125 121.079 119.950 0.006 0.000 2.087 106 F HA -0.228 4.293 4.527 -0.009 0.000 0.299 106 F C 2.493 178.318 175.800 0.041 0.000 1.100 106 F CA 0.997 58.976 58.000 -0.036 0.000 1.226 106 F CB -0.915 37.893 39.000 -0.320 0.000 0.983 106 F HN 0.183 nan 8.300 nan 0.000 0.479 107 I N -0.958 119.760 120.570 0.247 0.000 2.546 107 I HA -0.250 3.897 4.170 -0.038 0.000 0.255 107 I C 2.212 178.434 176.117 0.176 0.000 1.163 107 I CA 0.870 62.280 61.300 0.182 0.000 1.457 107 I CB -0.211 37.887 38.000 0.163 0.000 1.092 107 I HN 0.064 nan 8.210 nan 0.000 0.434 108 S N 0.785 116.591 115.700 0.177 0.000 2.348 108 S HA -0.201 4.246 4.470 -0.038 0.000 0.221 108 S C 1.512 176.223 174.600 0.185 0.000 1.033 108 S CA 1.579 59.882 58.200 0.173 0.000 1.010 108 S CB -0.354 62.935 63.200 0.150 0.000 0.891 108 S HN 0.482 nan 8.310 nan 0.000 0.442 109 D N 1.925 122.442 120.400 0.195 0.000 2.133 109 D HA -0.110 4.507 4.640 -0.038 0.000 0.195 109 D C 2.124 178.550 176.300 0.210 0.000 0.997 109 D CA 1.380 55.505 54.000 0.207 0.000 0.840 109 D CB -0.577 40.357 40.800 0.223 0.000 0.947 109 D HN 0.394 nan 8.370 nan 0.000 0.452 110 A N 0.685 123.617 122.820 0.186 0.000 1.908 110 A HA -0.175 4.122 4.320 -0.038 0.000 0.218 110 A C 2.425 180.113 177.584 0.174 0.000 1.181 110 A CA 1.091 53.217 52.037 0.149 0.000 0.627 110 A CB -0.772 18.283 19.000 0.092 0.000 0.818 110 A HN 0.219 nan 8.150 nan 0.000 0.445 111 I N -0.102 120.569 120.570 0.169 0.000 2.163 111 I HA -0.250 3.897 4.170 -0.038 0.000 0.243 111 I C 2.201 178.416 176.117 0.164 0.000 1.085 111 I CA 0.972 62.371 61.300 0.164 0.000 1.347 111 I CB -0.286 37.830 38.000 0.193 0.000 1.044 111 I HN 0.251 nan 8.210 nan 0.000 0.408 112 I N 0.304 121.012 120.570 0.230 0.000 2.226 112 I HA -0.328 3.819 4.170 -0.038 0.000 0.245 112 I C 2.603 178.926 176.117 0.343 0.000 1.100 112 I CA 1.920 63.415 61.300 0.325 0.000 1.374 112 I CB -1.656 36.549 38.000 0.343 0.000 1.057 112 I HN 0.367 nan 8.210 nan 0.000 0.413 113 H N 0.916 120.117 119.070 0.217 0.000 2.319 113 H HA -0.122 4.411 4.556 -0.039 0.000 0.299 113 H C 2.208 177.615 175.328 0.132 0.000 1.092 113 H CA 2.261 58.420 56.048 0.186 0.000 1.302 113 H CB -0.043 29.784 29.762 0.108 0.000 1.373 113 H HN 0.025 nan 8.280 nan 0.000 0.497 114 V N 0.785 120.790 119.914 0.151 0.000 2.343 114 V HA -0.256 3.841 4.120 -0.038 0.000 0.247 114 V C 2.706 178.754 176.094 -0.076 0.000 1.051 114 V CA 1.796 64.116 62.300 0.033 0.000 1.036 114 V CB -0.671 31.182 31.823 0.051 0.000 0.654 114 V HN 0.421 nan 8.190 nan 0.000 0.451 115 L N -0.802 120.369 121.223 -0.087 0.000 2.013 115 L HA -0.239 4.078 4.340 -0.038 0.000 0.212 115 L C 2.693 179.470 176.870 -0.155 0.000 1.073 115 L CA 1.831 56.523 54.840 -0.247 0.000 0.753 115 L CB -0.939 40.605 42.059 -0.858 0.000 0.890 115 L HN 0.427 nan 8.230 nan 0.000 0.432 116 H N -1.510 117.599 119.070 0.066 0.000 2.421 116 H HA -0.130 4.403 4.556 -0.040 0.000 0.298 116 H C 2.586 177.869 175.328 -0.074 0.000 1.087 116 H CA 1.705 57.806 56.048 0.088 0.000 1.330 116 H CB 0.030 29.834 29.762 0.069 0.000 1.388 116 H HN 0.289 nan 8.280 nan 0.000 0.526 117 S N 0.260 115.900 115.700 -0.100 0.000 2.414 117 S HA -0.048 4.399 4.470 -0.038 0.000 0.227 117 S C 1.895 176.377 174.600 -0.196 0.000 1.022 117 S CA 0.678 58.775 58.200 -0.172 0.000 0.958 117 S CB 0.218 63.259 63.200 -0.265 0.000 0.797 117 S HN 0.324 nan 8.310 nan 0.000 0.493 118 K N -0.284 119.926 120.400 -0.318 0.000 2.262 118 K HA 0.089 4.386 4.320 -0.038 0.000 0.200 118 K C 0.031 176.158 176.600 -0.789 0.000 1.049 118 K CA 0.602 56.536 56.287 -0.587 0.000 0.979 118 K CB 0.082 32.098 32.500 -0.807 0.000 0.773 118 K HN 0.489 nan 8.250 nan 0.000 0.474 119 H N 0.716 119.755 119.070 -0.052 0.000 2.386 119 H HA 0.207 4.739 4.556 -0.039 0.000 0.232 119 H C -2.658 172.698 175.328 0.047 0.000 1.416 119 H CA -2.336 53.705 56.048 -0.012 0.000 1.285 119 H CB 0.253 29.997 29.762 -0.029 0.000 1.625 119 H HN 0.019 nan 8.280 nan 0.000 0.521 120 P HA 0.063 nan 4.420 nan 0.000 0.265 120 P C 1.227 178.600 177.300 0.122 0.000 1.222 120 P CA 0.944 64.112 63.100 0.112 0.000 0.767 120 P CB 0.739 32.464 31.700 0.042 0.000 0.801 121 G N 3.788 112.685 108.800 0.163 0.000 2.179 121 G HA2 -0.224 3.713 3.960 -0.038 0.000 0.260 121 G HA3 -0.224 3.713 3.960 -0.038 0.000 0.260 121 G C 0.505 175.480 174.900 0.124 0.000 0.977 121 G CA 0.140 45.314 45.100 0.123 0.000 0.641 121 G HN 0.482 nan 8.290 nan 0.000 0.533 122 D N -0.947 119.550 120.400 0.162 0.000 2.389 122 D HA 0.177 4.794 4.640 -0.038 0.000 0.206 122 D C 0.419 176.830 176.300 0.185 0.000 1.055 122 D CA -0.135 53.950 54.000 0.141 0.000 0.856 122 D CB 0.239 41.112 40.800 0.121 0.000 0.957 122 D HN 0.290 nan 8.370 nan 0.000 0.509 123 F N 2.853 122.813 119.950 0.017 0.000 2.384 123 F HA 0.474 4.976 4.527 -0.041 0.000 0.359 123 F C 0.878 176.688 175.800 0.017 0.000 1.143 123 F CA -1.504 56.454 58.000 -0.071 0.000 1.216 123 F CB 0.055 38.871 39.000 -0.306 0.000 1.512 123 F HN -0.226 nan 8.300 nan 0.000 0.573 124 G N 2.858 111.650 108.800 -0.013 0.000 2.562 124 G HA2 0.264 4.201 3.960 -0.038 0.000 0.233 124 G HA3 0.264 4.201 3.960 -0.038 0.000 0.233 124 G C 0.901 175.673 174.900 -0.213 0.000 1.266 124 G CA 0.028 45.081 45.100 -0.079 0.000 0.852 124 G HN 0.914 nan 8.290 nan 0.000 0.581 125 A N 1.175 123.921 122.820 -0.123 0.000 1.940 125 A HA -0.118 4.178 4.320 -0.038 0.000 0.219 125 A C 2.125 179.625 177.584 -0.140 0.000 1.176 125 A CA 2.233 54.192 52.037 -0.130 0.000 0.631 125 A CB -0.383 18.576 19.000 -0.069 0.000 0.814 125 A HN 0.755 nan 8.150 nan 0.000 0.446 126 D N 0.408 120.746 120.400 -0.102 0.000 2.144 126 D HA -0.012 4.605 4.640 -0.038 0.000 0.200 126 D C 1.850 178.095 176.300 -0.092 0.000 0.978 126 D CA 1.529 55.482 54.000 -0.079 0.000 0.833 126 D CB -0.834 39.940 40.800 -0.044 0.000 0.961 126 D HN 0.368 nan 8.370 nan 0.000 0.470 127 A N 0.650 123.402 122.820 -0.114 0.000 1.877 127 A HA -0.261 4.036 4.320 -0.038 0.000 0.216 127 A C 2.322 179.791 177.584 -0.191 0.000 1.186 127 A CA 2.073 54.066 52.037 -0.072 0.000 0.620 127 A CB -1.048 17.982 19.000 0.050 0.000 0.822 127 A HN 0.375 nan 8.150 nan 0.000 0.443 128 Q N -0.582 118.828 119.800 -0.650 0.000 2.135 128 Q HA -0.146 4.171 4.340 -0.038 0.000 0.204 128 Q C 2.007 177.929 176.000 -0.131 0.000 0.981 128 Q CA 1.773 57.254 55.803 -0.535 0.000 0.856 128 Q CB -0.524 27.898 28.738 -0.526 0.000 0.902 128 Q HN 0.596 nan 8.270 nan 0.000 0.425 129 G N 0.207 108.933 108.800 -0.124 0.000 2.404 129 G HA2 -0.227 3.710 3.960 -0.038 0.000 0.215 129 G HA3 -0.227 3.710 3.960 -0.038 0.000 0.215 129 G C 1.449 176.312 174.900 -0.063 0.000 1.174 129 G CA 0.865 45.923 45.100 -0.070 0.000 0.780 129 G HN 0.500 nan 8.290 nan 0.000 0.537 130 A N 0.153 122.932 122.820 -0.067 0.000 1.877 130 A HA 0.020 4.317 4.320 -0.038 0.000 0.216 130 A C 2.328 179.864 177.584 -0.079 0.000 1.186 130 A CA 2.282 54.258 52.037 -0.100 0.000 0.620 130 A CB -0.388 18.565 19.000 -0.077 0.000 0.822 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 M N 0.011 119.635 119.600 0.040 0.000 2.067 131 M HA -0.093 4.364 4.480 -0.038 0.000 0.260 131 M C 2.085 178.428 176.300 0.072 0.000 1.069 131 M CA 2.469 57.834 55.300 0.108 0.000 1.117 131 M CB -1.272 31.508 32.600 0.301 0.000 1.334 131 M HN 0.395 nan 8.290 nan 0.000 0.407 132 T N 0.651 115.252 114.554 0.078 0.000 2.635 132 T HA -0.221 4.106 4.350 -0.038 0.000 0.267 132 T C 1.859 176.568 174.700 0.014 0.000 1.040 132 T CA 2.022 64.160 62.100 0.063 0.000 1.156 132 T CB -0.269 68.629 68.868 0.050 0.000 0.863 132 T HN 0.418 nan 8.240 nan 0.000 0.430 133 K N 0.844 121.219 120.400 -0.042 0.000 2.063 133 K HA -0.024 4.273 4.320 -0.038 0.000 0.208 133 K C 2.682 179.219 176.600 -0.106 0.000 1.048 133 K CA 1.194 57.428 56.287 -0.088 0.000 0.928 133 K CB -0.348 32.058 32.500 -0.157 0.000 0.713 133 K HN 0.306 nan 8.250 nan 0.000 0.442 134 A N 1.335 124.058 122.820 -0.162 0.000 1.908 134 A HA -0.172 4.125 4.320 -0.038 0.000 0.218 134 A C 2.109 179.726 177.584 0.055 0.000 1.181 134 A CA 1.442 53.406 52.037 -0.123 0.000 0.627 134 A CB -0.653 18.270 19.000 -0.127 0.000 0.818 134 A HN 0.181 nan 8.150 nan 0.000 0.445 135 L N -0.937 120.325 121.223 0.065 0.000 2.109 135 L HA -0.158 4.159 4.340 -0.038 0.000 0.207 135 L C 2.546 179.512 176.870 0.160 0.000 1.086 135 L CA 1.429 56.355 54.840 0.144 0.000 0.760 135 L CB -0.497 41.641 42.059 0.132 0.000 0.910 135 L HN 0.464 nan 8.230 nan 0.000 0.437 136 E N -0.059 120.191 120.200 0.083 0.000 2.072 136 E HA -0.228 4.099 4.350 -0.038 0.000 0.190 136 E C 2.094 178.725 176.600 0.052 0.000 0.982 136 E CA 0.782 57.209 56.400 0.046 0.000 0.803 136 E CB -0.161 29.550 29.700 0.018 0.000 0.755 136 E HN 0.205 nan 8.360 nan 0.000 0.453 137 L N 0.975 122.248 121.223 0.084 0.000 2.013 137 L HA -0.222 4.095 4.340 -0.038 0.000 0.212 137 L C 2.140 179.127 176.870 0.195 0.000 1.073 137 L CA 1.680 56.602 54.840 0.138 0.000 0.753 137 L CB -0.645 41.528 42.059 0.191 0.000 0.890 137 L HN 0.107 nan 8.230 nan 0.000 0.432 138 F N 0.484 120.458 119.950 0.039 0.000 2.046 138 F HA -0.251 4.278 4.527 0.003 0.000 0.297 138 F C 2.783 178.516 175.800 -0.111 0.000 1.123 138 F CA 2.227 60.185 58.000 -0.071 0.000 1.199 138 F CB -0.674 38.271 39.000 -0.093 0.000 0.972 138 F HN 0.084 nan 8.300 nan 0.000 0.474 139 R N 0.201 120.506 120.500 -0.325 0.000 2.105 139 R HA -0.250 4.067 4.340 -0.038 0.000 0.239 139 R C 2.178 178.313 176.300 -0.275 0.000 1.135 139 R CA 1.893 57.757 56.100 -0.393 0.000 0.967 139 R CB -0.633 29.546 30.300 -0.201 0.000 0.861 139 R HN 0.414 nan 8.270 nan 0.000 0.442 140 N N 0.175 118.793 118.700 -0.137 0.000 2.142 140 N HA -0.143 4.574 4.740 -0.038 0.000 0.186 140 N C 0.987 176.444 175.510 -0.087 0.000 1.023 140 N CA 1.765 54.762 53.050 -0.089 0.000 0.852 140 N CB -0.035 38.435 38.487 -0.028 0.000 0.998 140 N HN 0.204 nan 8.380 nan 0.000 0.424 141 D N -0.210 120.148 120.400 -0.070 0.000 2.183 141 D HA -0.008 4.609 4.640 -0.038 0.000 0.203 141 D C 1.896 178.117 176.300 -0.131 0.000 0.969 141 D CA 0.469 54.450 54.000 -0.032 0.000 0.842 141 D CB -0.079 40.786 40.800 0.108 0.000 0.957 141 D HN 0.387 nan 8.370 nan 0.000 0.484 142 I N 1.158 121.546 120.570 -0.303 0.000 2.226 142 I HA -0.258 3.889 4.170 -0.038 0.000 0.245 142 I C 2.408 178.325 176.117 -0.334 0.000 1.100 142 I CA 0.996 62.053 61.300 -0.405 0.000 1.374 142 I CB -0.198 37.379 38.000 -0.707 0.000 1.057 142 I HN -0.071 nan 8.210 nan 0.000 0.413 143 A N 0.683 123.332 122.820 -0.285 0.000 1.972 143 A HA -0.163 4.134 4.320 -0.038 0.000 0.219 143 A C 2.511 180.082 177.584 -0.021 0.000 1.169 143 A CA 1.853 53.797 52.037 -0.155 0.000 0.635 143 A CB -0.690 18.238 19.000 -0.120 0.000 0.810 143 A HN 0.453 nan 8.150 nan 0.000 0.446 144 A N -0.337 122.467 122.820 -0.028 0.000 1.897 144 A HA -0.078 4.219 4.320 -0.038 0.000 0.215 144 A C 2.080 179.693 177.584 0.048 0.000 1.181 144 A CA 1.602 53.647 52.037 0.013 0.000 0.620 144 A CB -0.274 18.730 19.000 0.007 0.000 0.821 144 A HN 0.336 nan 8.150 nan 0.000 0.443 145 K N -0.748 119.685 120.400 0.056 0.000 2.026 145 K HA -0.119 4.178 4.320 -0.038 0.000 0.208 145 K C 1.791 178.501 176.600 0.184 0.000 1.048 145 K CA 1.341 57.689 56.287 0.101 0.000 0.929 145 K CB -0.851 31.709 32.500 0.100 0.000 0.713 145 K HN 0.559 nan 8.250 nan 0.000 0.439 146 Y N 1.845 122.120 120.300 -0.041 0.000 2.151 146 Y HA -0.211 4.317 4.550 -0.037 0.000 0.284 146 Y C 2.541 178.469 175.900 0.046 0.000 1.166 146 Y CA 1.328 59.429 58.100 0.003 0.000 1.163 146 Y CB -0.493 37.969 38.460 0.004 0.000 0.974 146 Y HN 0.129 nan 8.280 nan 0.000 0.511 147 K N 0.569 121.075 120.400 0.176 0.000 2.057 147 K HA -0.244 4.053 4.320 -0.038 0.000 0.207 147 K C 2.140 178.778 176.600 0.063 0.000 1.049 147 K CA 1.703 58.047 56.287 0.096 0.000 0.931 147 K CB -0.229 32.309 32.500 0.062 0.000 0.714 147 K HN 0.410 nan 8.250 nan 0.000 0.440 148 E N 0.573 120.809 120.200 0.060 0.000 2.118 148 E HA -0.186 4.141 4.350 -0.038 0.000 0.195 148 E C 1.496 178.111 176.600 0.025 0.000 0.992 148 E CA 1.135 57.557 56.400 0.037 0.000 0.804 148 E CB 0.010 29.731 29.700 0.035 0.000 0.741 148 E HN 0.408 nan 8.360 nan 0.000 0.458 149 L N -0.462 120.777 121.223 0.025 0.000 2.607 149 L HA 0.269 4.586 4.340 -0.038 0.000 0.228 149 L C 1.262 178.144 176.870 0.019 0.000 1.123 149 L CA 0.197 55.040 54.840 0.005 0.000 0.890 149 L CB 0.220 42.256 42.059 -0.038 0.000 1.103 149 L HN 0.287 nan 8.230 nan 0.000 0.468 150 G N 1.139 109.958 108.800 0.031 0.000 2.305 150 G HA2 -0.356 3.581 3.960 -0.038 0.000 0.287 150 G HA3 -0.356 3.581 3.960 -0.038 0.000 0.287 150 G C 0.044 174.948 174.900 0.007 0.000 1.036 150 G CA -0.038 45.072 45.100 0.015 0.000 0.887 150 G HN 0.311 nan 8.290 nan 0.000 0.505 151 F N 1.231 121.110 119.950 -0.119 0.000 2.471 151 F HA 0.561 5.042 4.527 -0.075 0.000 0.365 151 F C 0.538 176.282 175.800 -0.094 0.000 1.095 151 F CA -0.359 57.532 58.000 -0.182 0.000 1.174 151 F CB 0.726 39.458 39.000 -0.446 0.000 1.105 151 F HN 0.196 nan 8.300 nan 0.000 0.535 152 Q N 0.000 119.451 119.800 -0.581 0.000 2.315 152 Q HA 0.000 4.317 4.340 -0.038 0.000 0.214 152 Q CA 0.000 55.533 55.803 -0.451 0.000 1.022 152 Q CB 0.000 28.593 28.738 -0.242 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481