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 3is2_1_A DATA FIRST_RESID 36 DATA SEQUENCE MHTLYAPGGY DIMGYLIQIM NRPNPQVELG PVDTSXALIL CDLKQKDTPI DATA SEQUENCE VYASEAFLYM TGYSNAEVLG RNCRFLQSPD GMVKPKSTRK YVDSNTINTM DATA SEQUENCE RKAIDRNAEV QVEVVNFKKN GQRFVNFLTM IPVRDETGEY RYSMGFQCET 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 36 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 175.888 176.300 -0.687 0.000 1.140 36 M CA 0.000 55.072 55.300 -0.380 0.000 0.988 36 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 37 H N 0.491 119.550 119.070 -0.018 0.000 2.624 37 H HA 0.340 4.851 4.556 -0.076 0.000 0.233 37 H C -0.779 174.506 175.328 -0.071 0.000 1.376 37 H CA -0.532 55.502 56.048 -0.024 0.000 1.137 37 H CB 0.495 30.249 29.762 -0.013 0.000 1.867 37 H HN 0.532 nan 8.280 nan 0.000 0.547 38 T N 1.899 116.406 114.554 -0.078 0.000 2.933 38 T HA 0.032 4.335 4.350 -0.078 0.000 0.306 38 T C 0.306 174.753 174.700 -0.421 0.000 1.045 38 T CA 0.100 62.065 62.100 -0.224 0.000 1.143 38 T CB 0.487 69.185 68.868 -0.283 0.000 1.003 38 T HN 0.079 nan 8.240 nan 0.000 0.540 39 L N 3.084 124.090 121.223 -0.361 0.000 2.334 39 L HA 0.510 4.803 4.340 -0.078 0.000 0.275 39 L C -0.687 175.945 176.870 -0.397 0.000 1.036 39 L CA -0.728 53.929 54.840 -0.305 0.000 0.807 39 L CB 0.960 42.976 42.059 -0.072 0.000 1.231 39 L HN 0.589 nan 8.230 nan 0.000 0.438 40 Y N 0.994 121.382 120.300 0.146 0.000 2.377 40 Y HA 0.655 5.153 4.550 -0.086 0.000 0.339 40 Y C 0.528 176.486 175.900 0.097 0.000 1.011 40 Y CA -1.284 56.939 58.100 0.205 0.000 1.093 40 Y CB 1.319 39.892 38.460 0.188 0.000 1.201 40 Y HN 0.665 nan 8.280 nan 0.000 0.455 41 A N 5.897 128.812 122.820 0.157 0.000 2.545 41 A HA 0.210 4.483 4.320 -0.078 0.000 0.253 41 A C -2.236 175.264 177.584 -0.139 0.000 1.074 41 A CA -1.114 50.853 52.037 -0.116 0.000 0.760 41 A CB -0.743 17.983 19.000 -0.457 0.000 1.005 41 A HN 0.470 nan 8.150 nan 0.000 0.506 42 P HA 0.248 nan 4.420 nan 0.000 0.267 42 P C 0.820 178.070 177.300 -0.084 0.000 1.209 42 P CA 1.247 64.325 63.100 -0.037 0.000 0.763 42 P CB 0.878 32.574 31.700 -0.007 0.000 0.816 43 G N 1.876 110.629 108.800 -0.078 0.000 2.176 43 G HA2 0.065 3.978 3.960 -0.078 0.000 0.232 43 G HA3 0.065 3.978 3.960 -0.078 0.000 0.232 43 G C 0.503 175.322 174.900 -0.135 0.000 0.986 43 G CA 0.169 45.217 45.100 -0.087 0.000 0.643 43 G HN 1.008 nan 8.290 nan 0.000 0.522 44 G N -1.325 107.351 108.800 -0.207 0.000 2.741 44 G HA2 0.132 4.045 3.960 -0.078 0.000 0.222 44 G HA3 0.132 4.045 3.960 -0.078 0.000 0.222 44 G C -0.318 174.283 174.900 -0.497 0.000 1.364 44 G CA 0.052 44.995 45.100 -0.260 0.000 0.866 44 G HN 1.359 nan 8.290 nan 0.000 0.555 45 Y N -0.491 119.753 120.300 -0.092 0.000 2.487 45 Y HA 0.533 5.048 4.550 -0.058 0.000 0.337 45 Y C 0.559 176.280 175.900 -0.299 0.000 1.076 45 Y CA -0.396 57.594 58.100 -0.183 0.000 1.115 45 Y CB 1.853 40.181 38.460 -0.221 0.000 1.235 45 Y HN 0.516 nan 8.280 nan 0.000 0.468 46 D N 2.358 122.586 120.400 -0.286 0.000 2.801 46 D HA 0.089 4.682 4.640 -0.078 0.000 0.232 46 D C 1.035 176.944 176.300 -0.653 0.000 1.128 46 D CA 0.282 53.982 54.000 -0.500 0.000 1.003 46 D CB -0.139 40.297 40.800 -0.608 0.000 1.110 46 D HN 0.397 nan 8.370 nan 0.000 0.477 47 I N 1.025 121.366 120.570 -0.382 0.000 2.118 47 I HA -0.323 3.800 4.170 -0.078 0.000 0.241 47 I C 2.274 178.287 176.117 -0.173 0.000 1.070 47 I CA 1.192 62.320 61.300 -0.287 0.000 1.327 47 I CB -0.761 36.966 38.000 -0.455 0.000 1.034 47 I HN 0.440 nan 8.210 nan 0.000 0.405 48 M N 0.157 119.658 119.600 -0.165 0.000 2.108 48 M HA -0.156 4.277 4.480 -0.078 0.000 0.261 48 M C 2.314 178.565 176.300 -0.083 0.000 1.066 48 M CA 2.070 57.319 55.300 -0.086 0.000 1.107 48 M CB -0.986 31.570 32.600 -0.072 0.000 1.356 48 M HN 0.359 nan 8.290 nan 0.000 0.406 49 G N -0.940 107.749 108.800 -0.186 0.000 2.432 49 G HA2 -0.207 3.706 3.960 -0.078 0.000 0.219 49 G HA3 -0.207 3.706 3.960 -0.078 0.000 0.219 49 G C 1.036 175.915 174.900 -0.035 0.000 1.135 49 G CA 0.613 45.617 45.100 -0.160 0.000 0.767 49 G HN 0.348 nan 8.290 nan 0.000 0.550 50 Y N 0.317 120.615 120.300 -0.004 0.000 2.337 50 Y HA 0.219 4.727 4.550 -0.071 0.000 0.293 50 Y C 2.661 178.592 175.900 0.052 0.000 1.123 50 Y CA -0.202 57.910 58.100 0.020 0.000 1.201 50 Y CB -0.529 37.922 38.460 -0.016 0.000 1.011 50 Y HN 0.084 nan 8.280 nan 0.000 0.545 51 L N -0.820 120.515 121.223 0.187 0.000 2.093 51 L HA -0.193 4.100 4.340 -0.078 0.000 0.208 51 L C 2.149 179.101 176.870 0.136 0.000 1.085 51 L CA 1.184 56.132 54.840 0.179 0.000 0.755 51 L CB -0.487 41.657 42.059 0.141 0.000 0.904 51 L HN 0.174 nan 8.230 nan 0.000 0.435 52 I N -0.604 120.024 120.570 0.097 0.000 2.252 52 I HA -0.300 3.823 4.170 -0.078 0.000 0.245 52 I C 2.710 178.879 176.117 0.087 0.000 1.102 52 I CA 1.150 62.493 61.300 0.072 0.000 1.385 52 I CB -0.222 37.804 38.000 0.043 0.000 1.064 52 I HN 0.381 nan 8.210 nan 0.000 0.414 53 Q N 1.425 121.297 119.800 0.121 0.000 2.061 53 Q HA -0.225 4.068 4.340 -0.078 0.000 0.204 53 Q C 2.353 178.425 176.000 0.119 0.000 0.984 53 Q CA 1.870 57.751 55.803 0.130 0.000 0.846 53 Q CB -0.050 28.804 28.738 0.193 0.000 0.902 53 Q HN 0.502 nan 8.270 nan 0.000 0.421 54 I N 0.269 120.925 120.570 0.142 0.000 2.179 54 I HA -0.312 3.811 4.170 -0.078 0.000 0.242 54 I C 2.461 178.623 176.117 0.075 0.000 1.088 54 I CA 1.208 62.583 61.300 0.125 0.000 1.357 54 I CB -0.199 37.910 38.000 0.182 0.000 1.051 54 I HN 0.346 nan 8.210 nan 0.000 0.409 55 M N -0.111 119.530 119.600 0.068 0.000 2.374 55 M HA -0.145 4.288 4.480 -0.078 0.000 0.264 55 M C 1.223 177.543 176.300 0.034 0.000 1.067 55 M CA 1.313 56.635 55.300 0.036 0.000 1.103 55 M CB -0.328 32.294 32.600 0.036 0.000 1.402 55 M HN 0.282 nan 8.290 nan 0.000 0.444 56 N N 0.852 119.580 118.700 0.046 0.000 2.236 56 N HA 0.050 4.743 4.740 -0.078 0.000 0.196 56 N C -0.178 175.356 175.510 0.041 0.000 1.114 56 N CA -0.056 53.018 53.050 0.039 0.000 0.859 56 N CB 0.316 38.827 38.487 0.040 0.000 0.982 56 N HN 0.471 nan 8.380 nan 0.000 0.493 57 R N 2.267 122.796 120.500 0.049 0.000 2.522 57 R HA 0.106 4.399 4.340 -0.078 0.000 0.284 57 R C -1.465 174.858 176.300 0.038 0.000 1.032 57 R CA -0.726 55.405 56.100 0.052 0.000 1.049 57 R CB 0.036 30.375 30.300 0.066 0.000 0.956 57 R HN -0.063 nan 8.270 nan 0.000 0.422 58 P HA -0.186 nan 4.420 nan 0.000 0.216 58 P C -0.399 176.916 177.300 0.026 0.000 1.153 58 P CA 1.314 64.430 63.100 0.028 0.000 0.858 58 P CB 0.090 31.806 31.700 0.026 0.000 0.789 59 N N 0.125 118.844 118.700 0.031 0.000 2.757 59 N HA 0.206 4.899 4.740 -0.078 0.000 0.296 59 N C -2.493 173.032 175.510 0.025 0.000 1.874 59 N CA -1.191 51.874 53.050 0.026 0.000 0.885 59 N CB 0.613 39.116 38.487 0.027 0.000 1.242 59 N HN 0.294 nan 8.380 nan 0.000 0.488 60 P HA 0.023 nan 4.420 nan 0.000 0.262 60 P C 0.395 177.700 177.300 0.008 0.000 1.182 60 P CA 0.160 63.268 63.100 0.014 0.000 0.761 60 P CB 1.409 33.112 31.700 0.006 0.000 0.795 61 Q N 1.232 121.035 119.800 0.005 0.000 2.376 61 Q HA 0.143 4.436 4.340 -0.078 0.000 0.206 61 Q C 0.437 176.437 176.000 0.001 0.000 0.921 61 Q CA 0.635 56.439 55.803 0.003 0.000 0.911 61 Q CB 0.384 29.122 28.738 -0.001 0.000 1.032 61 Q HN 0.313 nan 8.270 nan 0.000 0.510 62 V N 1.625 121.536 119.914 -0.005 0.000 2.656 62 V HA 0.242 4.315 4.120 -0.078 0.000 0.307 62 V C -0.738 175.345 176.094 -0.018 0.000 1.051 62 V CA -0.814 61.482 62.300 -0.007 0.000 0.893 62 V CB 2.263 34.077 31.823 -0.016 0.000 0.999 62 V HN 0.022 nan 8.190 nan 0.000 0.426 63 E N 2.744 122.939 120.200 -0.009 0.000 2.259 63 E HA 0.347 4.650 4.350 -0.078 0.000 0.281 63 E C 0.115 176.690 176.600 -0.041 0.000 1.027 63 E CA -0.321 56.067 56.400 -0.020 0.000 0.838 63 E CB 1.692 31.389 29.700 -0.004 0.000 1.066 63 E HN 0.500 nan 8.360 nan 0.000 0.401 64 L N 2.403 123.573 121.223 -0.089 0.000 2.609 64 L HA 0.378 4.671 4.340 -0.078 0.000 0.230 64 L C 0.744 177.547 176.870 -0.112 0.000 1.064 64 L CA 1.421 56.165 54.840 -0.159 0.000 0.873 64 L CB -0.074 41.782 42.059 -0.339 0.000 1.139 64 L HN 0.765 nan 8.230 nan 0.000 0.490 65 G N 0.130 108.886 108.800 -0.074 0.000 2.760 65 G HA2 -0.166 3.747 3.960 -0.078 0.000 0.246 65 G HA3 -0.166 3.747 3.960 -0.078 0.000 0.246 65 G C -2.435 172.435 174.900 -0.050 0.000 1.359 65 G CA -0.392 44.683 45.100 -0.042 0.000 0.861 65 G HN 0.216 nan 8.290 nan 0.000 0.541 66 P HA 0.492 nan 4.420 nan 0.000 0.271 66 P C 0.072 177.373 177.300 0.001 0.000 1.216 66 P CA 0.495 63.592 63.100 -0.004 0.000 0.776 66 P CB 1.251 32.958 31.700 0.012 0.000 0.881 67 V N -0.672 119.259 119.914 0.028 0.000 3.078 67 V HA 0.820 4.893 4.120 -0.078 0.000 0.311 67 V C -0.831 175.343 176.094 0.133 0.000 1.138 67 V CA -0.917 61.436 62.300 0.089 0.000 1.007 67 V CB 2.192 34.078 31.823 0.105 0.000 1.045 67 V HN 0.709 nan 8.190 nan 0.000 0.432 68 D N -0.121 120.377 120.400 0.162 0.000 2.921 68 D HA 0.357 4.950 4.640 -0.078 0.000 0.329 68 D C 0.660 177.047 176.300 0.144 0.000 1.293 68 D CA 0.341 54.420 54.000 0.132 0.000 0.964 68 D CB 0.839 41.693 40.800 0.090 0.000 1.435 68 D HN 0.761 nan 8.370 nan 0.000 0.548 69 T N -2.461 112.159 114.554 0.111 0.000 3.194 69 T HA 0.217 4.520 4.350 -0.078 0.000 0.251 69 T C 0.848 175.622 174.700 0.122 0.000 1.132 69 T CA 0.359 62.531 62.100 0.120 0.000 1.028 69 T CB -0.902 68.028 68.868 0.103 0.000 0.976 69 T HN 0.544 nan 8.240 nan 0.000 0.535 73 L N 0.847 122.118 121.223 0.079 0.000 2.479 73 L HA 1.037 5.330 4.340 -0.078 0.000 0.255 73 L C -0.658 176.070 176.870 -0.236 0.000 1.026 73 L CA -0.848 53.903 54.840 -0.148 0.000 0.842 73 L CB 1.604 43.516 42.059 -0.246 0.000 1.444 73 L HN 1.130 nan 8.230 nan 0.000 0.409 74 I N -1.096 119.275 120.570 -0.333 0.000 3.004 74 I HA 0.789 4.912 4.170 -0.078 0.000 0.305 74 I C -1.916 174.076 176.117 -0.208 0.000 1.312 74 I CA -1.067 60.046 61.300 -0.312 0.000 0.992 74 I CB 2.403 40.036 38.000 -0.611 0.000 1.282 74 I HN 0.703 nan 8.210 nan 0.000 0.449 75 L N 3.660 124.811 121.223 -0.119 0.000 2.362 75 L HA 0.737 5.030 4.340 -0.078 0.000 0.275 75 L C -1.127 175.651 176.870 -0.153 0.000 0.998 75 L CA 0.106 54.841 54.840 -0.174 0.000 0.820 75 L CB 1.547 43.439 42.059 -0.279 0.000 1.270 75 L HN 0.877 nan 8.230 nan 0.000 0.415 76 C N 2.438 121.687 119.300 -0.084 0.000 2.456 76 C HA 0.461 4.874 4.460 -0.078 0.000 0.325 76 C C -0.406 174.643 174.990 0.099 0.000 1.217 76 C CA -0.909 58.097 59.018 -0.019 0.000 1.687 76 C CB 1.481 29.199 27.740 -0.037 0.000 2.270 76 C HN 0.698 nan 8.230 nan 0.000 0.499 77 D N 1.873 122.342 120.400 0.115 0.000 2.365 77 D HA 0.203 4.796 4.640 -0.078 0.000 0.237 77 D C 0.923 177.216 176.300 -0.012 0.000 1.190 77 D CA 0.020 54.098 54.000 0.129 0.000 0.867 77 D CB 0.736 41.619 40.800 0.139 0.000 1.050 77 D HN 0.504 nan 8.370 nan 0.000 0.491 78 L N 2.968 124.144 121.223 -0.078 0.000 2.265 78 L HA -0.141 4.152 4.340 -0.078 0.000 0.215 78 L C 1.749 178.573 176.870 -0.077 0.000 1.117 78 L CA 0.920 55.714 54.840 -0.078 0.000 0.782 78 L CB -0.032 41.972 42.059 -0.091 0.000 0.914 78 L HN 0.108 nan 8.230 nan 0.000 0.441 79 K N -0.456 119.882 120.400 -0.104 0.000 2.404 79 K HA 0.149 4.422 4.320 -0.078 0.000 0.194 79 K C 0.113 176.687 176.600 -0.043 0.000 1.023 79 K CA 0.241 56.483 56.287 -0.076 0.000 1.094 79 K CB 0.234 32.674 32.500 -0.100 0.000 0.841 79 K HN 0.282 nan 8.250 nan 0.000 0.523 80 Q N 0.240 120.021 119.800 -0.032 0.000 2.301 80 Q HA 0.223 4.516 4.340 -0.078 0.000 0.267 80 Q C -0.712 175.279 176.000 -0.016 0.000 1.035 80 Q CA -1.085 54.707 55.803 -0.019 0.000 0.856 80 Q CB 1.685 30.413 28.738 -0.016 0.000 1.337 80 Q HN -0.152 nan 8.270 nan 0.000 0.450 81 K N 1.694 122.088 120.400 -0.009 0.000 2.477 81 K HA -0.205 4.068 4.320 -0.078 0.000 0.275 81 K C -0.443 176.153 176.600 -0.007 0.000 1.054 81 K CA 0.834 57.119 56.287 -0.004 0.000 1.135 81 K CB -0.091 32.413 32.500 0.008 0.000 0.854 81 K HN 0.600 nan 8.250 nan 0.000 0.484 82 D N 3.104 123.501 120.400 -0.006 0.000 2.723 82 D HA -0.215 4.378 4.640 -0.078 0.000 0.236 82 D C -0.786 175.512 176.300 -0.004 0.000 1.138 82 D CA 1.689 55.687 54.000 -0.004 0.000 0.676 82 D CB -1.535 39.265 40.800 0.000 0.000 1.069 82 D HN 0.894 nan 8.370 nan 0.000 0.430 83 T N -0.860 113.688 114.554 -0.010 0.000 3.151 83 T HA -0.197 4.106 4.350 -0.078 0.000 0.438 83 T C -2.206 172.494 174.700 0.001 0.000 0.772 83 T CA 0.409 62.503 62.100 -0.011 0.000 2.200 83 T CB -0.204 68.652 68.868 -0.020 0.000 1.653 83 T HN 0.385 nan 8.240 nan 0.000 0.581 84 P HA 0.291 nan 4.420 nan 0.000 0.272 84 P C 0.419 177.737 177.300 0.031 0.000 1.223 84 P CA -0.487 62.626 63.100 0.021 0.000 0.784 84 P CB 0.632 32.332 31.700 0.000 0.000 0.923 85 I N 2.306 122.906 120.570 0.051 0.000 2.452 85 I HA -0.013 4.110 4.170 -0.078 0.000 0.287 85 I C 1.580 177.762 176.117 0.108 0.000 1.079 85 I CA -0.095 61.221 61.300 0.026 0.000 1.387 85 I CB 0.969 38.978 38.000 0.016 0.000 1.404 85 I HN 0.193 nan 8.210 nan 0.000 0.522 86 V N 4.267 124.207 119.914 0.042 0.000 3.528 86 V HA 0.301 4.374 4.120 -0.078 0.000 0.294 86 V C -0.344 175.801 176.094 0.085 0.000 1.404 86 V CA -0.170 62.232 62.300 0.170 0.000 1.065 86 V CB -0.609 31.212 31.823 -0.003 0.000 0.904 86 V HN 0.711 nan 8.190 nan 0.000 0.435 87 Y N -0.227 119.978 120.300 -0.157 0.000 2.465 87 Y HA 0.715 5.211 4.550 -0.090 0.000 0.323 87 Y C -1.226 174.579 175.900 -0.159 0.000 1.191 87 Y CA -0.444 57.577 58.100 -0.132 0.000 1.082 87 Y CB 1.092 39.447 38.460 -0.175 0.000 1.334 87 Y HN 0.233 nan 8.280 nan 0.000 0.449 88 A N 3.806 126.025 122.820 -1.002 0.000 2.408 88 A HA 0.665 4.938 4.320 -0.078 0.000 0.295 88 A C -0.738 176.355 177.584 -0.819 0.000 1.040 88 A CA -0.213 51.397 52.037 -0.713 0.000 0.707 88 A CB 0.987 19.826 19.000 -0.268 0.000 1.235 88 A HN 1.291 nan 8.150 nan 0.000 0.418 89 S N 1.403 116.858 115.700 -0.408 0.000 2.600 89 S HA 0.216 4.639 4.470 -0.078 0.000 0.265 89 S C 0.638 175.251 174.600 0.022 0.000 1.325 89 S CA 0.256 58.392 58.200 -0.108 0.000 1.002 89 S CB 0.644 63.920 63.200 0.128 0.000 0.921 89 S HN 0.695 nan 8.310 nan 0.000 0.554 90 E N 1.132 121.360 120.200 0.048 0.000 2.153 90 E HA -0.145 4.158 4.350 -0.078 0.000 0.194 90 E C 2.280 178.963 176.600 0.137 0.000 0.988 90 E CA 1.205 57.648 56.400 0.072 0.000 0.811 90 E CB -0.450 29.274 29.700 0.040 0.000 0.746 90 E HN 0.831 nan 8.360 nan 0.000 0.466 91 A N 0.876 123.791 122.820 0.159 0.000 1.972 91 A HA -0.179 4.094 4.320 -0.078 0.000 0.219 91 A C 1.909 179.617 177.584 0.207 0.000 1.169 91 A CA 0.906 53.065 52.037 0.202 0.000 0.635 91 A CB -0.607 18.501 19.000 0.179 0.000 0.810 91 A HN 0.341 nan 8.150 nan 0.000 0.446 92 F N 0.658 120.647 119.950 0.066 0.000 2.146 92 F HA -0.092 4.396 4.527 -0.065 0.000 0.298 92 F C 1.831 177.681 175.800 0.083 0.000 1.096 92 F CA 1.603 59.635 58.000 0.053 0.000 1.275 92 F CB -0.221 38.788 39.000 0.014 0.000 1.008 92 F HN 0.135 nan 8.300 nan 0.000 0.480 93 L N -0.992 120.313 121.223 0.137 0.000 2.093 93 L HA -0.239 4.054 4.340 -0.078 0.000 0.208 93 L C 2.397 179.301 176.870 0.056 0.000 1.085 93 L CA 1.689 56.572 54.840 0.072 0.000 0.755 93 L CB -1.097 41.045 42.059 0.138 0.000 0.904 93 L HN 0.283 nan 8.230 nan 0.000 0.435 94 Y N 0.296 120.564 120.300 -0.053 0.000 2.242 94 Y HA -0.291 4.212 4.550 -0.079 0.000 0.291 94 Y C 2.771 178.598 175.900 -0.123 0.000 1.137 94 Y CA 1.435 59.495 58.100 -0.068 0.000 1.181 94 Y CB 0.127 38.564 38.460 -0.038 0.000 0.989 94 Y HN 0.081 nan 8.280 nan 0.000 0.527 95 M N -0.101 119.341 119.600 -0.264 0.000 2.175 95 M HA -0.152 4.281 4.480 -0.078 0.000 0.264 95 M C 1.905 177.942 176.300 -0.437 0.000 1.063 95 M CA 2.248 57.293 55.300 -0.426 0.000 1.119 95 M CB -0.172 32.251 32.600 -0.296 0.000 1.377 95 M HN 0.378 nan 8.290 nan 0.000 0.415 96 T N -3.713 110.633 114.554 -0.346 0.000 3.051 96 T HA 0.317 4.620 4.350 -0.078 0.000 0.255 96 T C 1.517 176.206 174.700 -0.019 0.000 1.085 96 T CA 0.784 62.798 62.100 -0.143 0.000 1.109 96 T CB 0.120 68.891 68.868 -0.161 0.000 0.921 96 T HN 0.645 nan 8.240 nan 0.000 0.488 97 G N 0.374 109.116 108.800 -0.097 0.000 2.199 97 G HA2 -0.238 3.675 3.960 -0.078 0.000 0.254 97 G HA3 -0.238 3.675 3.960 -0.078 0.000 0.254 97 G C -0.077 174.732 174.900 -0.151 0.000 0.982 97 G CA 0.148 45.165 45.100 -0.140 0.000 0.632 97 G HN 0.624 nan 8.290 nan 0.000 0.529 98 Y N 1.857 122.150 120.300 -0.010 0.000 2.316 98 Y HA 0.573 5.086 4.550 -0.062 0.000 0.324 98 Y C 1.304 177.217 175.900 0.022 0.000 1.267 98 Y CA -0.049 58.064 58.100 0.022 0.000 1.311 98 Y CB 1.188 39.690 38.460 0.070 0.000 1.267 98 Y HN 0.369 nan 8.280 nan 0.000 0.516 99 S N -0.146 115.660 115.700 0.176 0.000 2.694 99 S HA 0.202 4.625 4.470 -0.078 0.000 0.278 99 S C 0.856 175.518 174.600 0.103 0.000 1.152 99 S CA -0.703 57.559 58.200 0.103 0.000 1.010 99 S CB 0.797 64.030 63.200 0.056 0.000 1.104 99 S HN 0.740 nan 8.310 nan 0.000 0.547 100 N N 0.562 119.293 118.700 0.052 0.000 2.188 100 N HA -0.058 4.635 4.740 -0.078 0.000 0.184 100 N C 1.874 177.384 175.510 -0.000 0.000 1.018 100 N CA 1.399 54.460 53.050 0.018 0.000 0.858 100 N CB -0.819 37.653 38.487 -0.025 0.000 0.989 100 N HN 0.774 nan 8.380 nan 0.000 0.426 101 A N 0.998 123.819 122.820 0.001 0.000 1.969 101 A HA -0.091 4.182 4.320 -0.078 0.000 0.218 101 A C 1.931 179.511 177.584 -0.006 0.000 1.169 101 A CA 1.153 53.186 52.037 -0.007 0.000 0.635 101 A CB -0.293 18.706 19.000 -0.002 0.000 0.810 101 A HN 0.366 nan 8.150 nan 0.000 0.445 102 E N -0.439 119.767 120.200 0.010 0.000 2.358 102 E HA -0.044 4.259 4.350 -0.078 0.000 0.195 102 E C 1.874 178.372 176.600 -0.171 0.000 1.010 102 E CA 1.087 57.469 56.400 -0.031 0.000 0.856 102 E CB 0.001 29.760 29.700 0.099 0.000 0.795 102 E HN 0.654 nan 8.360 nan 0.000 0.504 103 V N -1.491 118.383 119.914 -0.066 0.000 2.788 103 V HA 0.080 4.153 4.120 -0.078 0.000 0.241 103 V C 0.770 176.875 176.094 0.019 0.000 1.083 103 V CA -0.179 62.089 62.300 -0.054 0.000 1.103 103 V CB -0.206 31.768 31.823 0.252 0.000 0.800 103 V HN -0.043 nan 8.190 nan 0.000 0.476 104 L N 2.679 123.925 121.223 0.038 0.000 2.559 104 L HA 0.503 4.796 4.340 -0.078 0.000 0.282 104 L C 1.622 178.605 176.870 0.189 0.000 1.232 104 L CA 1.987 56.891 54.840 0.106 0.000 0.885 104 L CB -0.342 41.712 42.059 -0.008 0.000 1.131 104 L HN 0.724 nan 8.230 nan 0.000 0.498 105 G N 2.321 111.285 108.800 0.274 0.000 2.179 105 G HA2 -0.283 3.630 3.960 -0.078 0.000 0.260 105 G HA3 -0.283 3.630 3.960 -0.078 0.000 0.260 105 G C 0.551 175.485 174.900 0.055 0.000 0.977 105 G CA 0.238 45.434 45.100 0.161 0.000 0.641 105 G HN 0.556 nan 8.290 nan 0.000 0.533 106 R N -0.013 120.525 120.500 0.063 0.000 2.778 106 R HA 0.459 4.752 4.340 -0.078 0.000 0.277 106 R C -0.068 176.313 176.300 0.136 0.000 0.977 106 R CA -0.894 55.244 56.100 0.062 0.000 0.950 106 R CB 0.863 31.153 30.300 -0.017 0.000 1.165 106 R HN 0.170 nan 8.270 nan 0.000 0.474 107 N N 0.936 119.715 118.700 0.131 0.000 2.513 107 N HA -0.053 4.640 4.740 -0.078 0.000 0.268 107 N C 0.763 176.382 175.510 0.181 0.000 1.180 107 N CA 0.043 53.158 53.050 0.108 0.000 0.948 107 N CB 1.240 39.765 38.487 0.063 0.000 1.083 107 N HN 0.607 nan 8.380 nan 0.000 0.455 108 C N 4.186 123.524 119.300 0.064 0.000 2.413 108 C HA -0.085 4.328 4.460 -0.078 0.000 0.292 108 C C 2.497 177.313 174.990 -0.290 0.000 1.435 108 C CA 0.565 59.528 59.018 -0.092 0.000 1.791 108 C CB -1.426 26.247 27.740 -0.113 0.000 1.784 108 C HN 0.858 nan 8.230 nan 0.000 0.548 109 R N 0.714 121.155 120.500 -0.099 0.000 2.303 109 R HA -0.161 4.132 4.340 -0.078 0.000 0.225 109 R C 1.818 178.065 176.300 -0.089 0.000 1.114 109 R CA 2.109 58.155 56.100 -0.090 0.000 1.007 109 R CB -1.152 29.144 30.300 -0.006 0.000 0.861 109 R HN 0.637 nan 8.270 nan 0.000 0.471 110 F N 0.325 120.278 119.950 0.004 0.000 2.333 110 F HA 0.034 4.529 4.527 -0.052 0.000 0.300 110 F C 1.469 177.290 175.800 0.035 0.000 1.083 110 F CA 0.549 58.547 58.000 -0.002 0.000 1.395 110 F CB -0.403 38.557 39.000 -0.067 0.000 1.056 110 F HN -0.088 nan 8.300 nan 0.000 0.529 111 L N 0.234 121.080 121.223 -0.629 0.000 2.376 111 L HA -0.113 4.180 4.340 -0.078 0.000 0.219 111 L C 2.280 179.197 176.870 0.078 0.000 1.133 111 L CA 0.871 55.556 54.840 -0.259 0.000 0.816 111 L CB -0.807 41.022 42.059 -0.382 0.000 0.933 111 L HN 0.251 nan 8.230 nan 0.000 0.449 112 Q N -1.018 118.820 119.800 0.064 0.000 2.500 112 Q HA -0.031 4.262 4.340 -0.078 0.000 0.213 112 Q C 0.653 176.920 176.000 0.444 0.000 0.974 112 Q CA 0.323 56.251 55.803 0.208 0.000 0.918 112 Q CB 0.189 28.985 28.738 0.098 0.000 0.980 112 Q HN 0.217 nan 8.270 nan 0.000 0.505 113 S N -0.380 115.523 115.700 0.339 0.000 2.521 113 S HA 0.292 4.715 4.470 -0.078 0.000 0.295 113 S C -2.130 172.441 174.600 -0.050 0.000 1.098 113 S CA -2.026 56.238 58.200 0.106 0.000 0.999 113 S CB 1.271 64.534 63.200 0.106 0.000 1.034 113 S HN -0.123 nan 8.310 nan 0.000 0.483 114 P HA -0.053 nan 4.420 nan 0.000 0.225 114 P C 0.130 177.412 177.300 -0.032 0.000 1.148 114 P CA 1.055 63.940 63.100 -0.358 0.000 0.779 114 P CB -0.158 31.154 31.700 -0.648 0.000 0.780 115 D N -2.292 118.114 120.400 0.010 0.000 2.402 115 D HA 0.189 4.782 4.640 -0.078 0.000 0.216 115 D C 1.292 177.682 176.300 0.150 0.000 1.128 115 D CA -0.191 53.853 54.000 0.072 0.000 0.833 115 D CB -0.977 39.846 40.800 0.037 0.000 0.971 115 D HN 0.096 nan 8.370 nan 0.000 0.503 116 G N 1.006 109.944 108.800 0.231 0.000 2.258 116 G HA2 -0.274 3.639 3.960 -0.078 0.000 0.274 116 G HA3 -0.274 3.639 3.960 -0.078 0.000 0.274 116 G C -0.019 175.001 174.900 0.201 0.000 1.021 116 G CA 0.527 45.810 45.100 0.305 0.000 0.798 116 G HN 0.303 nan 8.290 nan 0.000 0.507 117 M N 0.334 120.019 119.600 0.141 0.000 2.027 117 M HA 0.471 4.904 4.480 -0.078 0.000 0.329 117 M C -0.443 175.908 176.300 0.085 0.000 0.971 117 M CA -0.624 54.734 55.300 0.096 0.000 0.933 117 M CB 1.388 34.025 32.600 0.062 0.000 1.392 117 M HN -0.038 nan 8.290 nan 0.000 0.394 118 V N 4.108 124.077 119.914 0.093 0.000 2.419 118 V HA 0.381 4.454 4.120 -0.078 0.000 0.287 118 V C 0.011 176.135 176.094 0.051 0.000 1.017 118 V CA -1.065 61.276 62.300 0.068 0.000 0.844 118 V CB 1.879 33.749 31.823 0.079 0.000 1.011 118 V HN 0.541 nan 8.190 nan 0.000 0.429 119 K N 4.700 125.119 120.400 0.031 0.000 2.298 119 K HA 0.437 4.710 4.320 -0.078 0.000 0.280 119 K C -2.517 174.093 176.600 0.016 0.000 1.032 119 K CA -2.331 53.969 56.287 0.021 0.000 0.958 119 K CB 0.996 33.504 32.500 0.012 0.000 0.978 119 K HN 0.298 nan 8.250 nan 0.000 0.472 120 P HA -0.064 nan 4.420 nan 0.000 0.267 120 P C -0.029 177.273 177.300 0.003 0.000 1.201 120 P CA 0.383 63.488 63.100 0.009 0.000 0.775 120 P CB 0.416 32.120 31.700 0.007 0.000 0.854 121 K N -1.796 118.603 120.400 -0.000 0.000 3.572 121 K HA -0.177 4.096 4.320 -0.078 0.000 0.306 121 K C 0.434 177.030 176.600 -0.006 0.000 1.286 121 K CA 1.379 57.663 56.287 -0.004 0.000 1.010 121 K CB -2.792 29.706 32.500 -0.004 0.000 1.268 121 K HN 0.728 nan 8.250 nan 0.000 0.438 122 S N 0.850 116.548 115.700 -0.005 0.000 2.579 122 S HA 0.255 4.678 4.470 -0.078 0.000 0.275 122 S C 0.272 174.862 174.600 -0.016 0.000 1.345 122 S CA -0.097 58.097 58.200 -0.010 0.000 1.031 122 S CB 1.080 64.275 63.200 -0.008 0.000 0.892 122 S HN 0.163 nan 8.310 nan 0.000 0.529 123 T N 3.479 118.018 114.554 -0.025 0.000 2.747 123 T HA 0.336 4.639 4.350 -0.078 0.000 0.301 123 T C 0.114 174.785 174.700 -0.049 0.000 0.952 123 T CA -0.480 61.601 62.100 -0.032 0.000 0.983 123 T CB -0.007 68.840 68.868 -0.035 0.000 0.930 123 T HN 0.510 nan 8.240 nan 0.000 0.494 124 R N 2.929 123.406 120.500 -0.038 0.000 2.623 124 R HA 0.102 4.395 4.340 -0.078 0.000 0.271 124 R C 1.799 178.031 176.300 -0.112 0.000 1.043 124 R CA -0.105 55.964 56.100 -0.052 0.000 1.083 124 R CB 0.432 30.735 30.300 0.005 0.000 0.974 124 R HN 0.531 nan 8.270 nan 0.000 0.436 125 K N 1.835 122.080 120.400 -0.258 0.000 2.367 125 K HA 0.007 4.280 4.320 -0.078 0.000 0.194 125 K C 0.021 176.383 176.600 -0.398 0.000 1.027 125 K CA 0.980 57.028 56.287 -0.398 0.000 1.075 125 K CB 0.573 32.707 32.500 -0.610 0.000 0.845 125 K HN 0.525 nan 8.250 nan 0.000 0.529 126 Y N 0.736 121.078 120.300 0.071 0.000 2.527 126 Y HA 0.312 4.812 4.550 -0.083 0.000 0.247 126 Y C 0.235 176.207 175.900 0.119 0.000 1.138 126 Y CA -0.881 57.299 58.100 0.134 0.000 1.228 126 Y CB 1.084 39.707 38.460 0.271 0.000 1.252 126 Y HN -0.271 nan 8.280 nan 0.000 0.531 127 V N 0.406 120.422 119.914 0.170 0.000 2.709 127 V HA 0.170 4.243 4.120 -0.078 0.000 0.308 127 V C -0.419 175.699 176.094 0.041 0.000 1.062 127 V CA -1.500 60.856 62.300 0.093 0.000 0.901 127 V CB 2.276 34.145 31.823 0.077 0.000 1.003 127 V HN 0.007 nan 8.190 nan 0.000 0.425 128 D N 2.446 122.861 120.400 0.024 0.000 2.451 128 D HA 0.015 4.608 4.640 -0.078 0.000 0.254 128 D C 1.225 177.527 176.300 0.004 0.000 1.204 128 D CA 0.524 54.530 54.000 0.011 0.000 0.896 128 D CB 1.410 42.214 40.800 0.006 0.000 1.136 128 D HN 0.557 nan 8.370 nan 0.000 0.499 129 S N 3.648 119.349 115.700 0.001 0.000 2.370 129 S HA -0.238 4.185 4.470 -0.078 0.000 0.226 129 S C 1.658 176.255 174.600 -0.005 0.000 1.033 129 S CA 1.268 59.465 58.200 -0.004 0.000 1.011 129 S CB -0.179 63.017 63.200 -0.007 0.000 0.852 129 S HN 0.655 nan 8.310 nan 0.000 0.457 130 N N 0.870 119.568 118.700 -0.004 0.000 2.166 130 N HA -0.091 4.602 4.740 -0.078 0.000 0.186 130 N C 1.568 177.075 175.510 -0.006 0.000 1.019 130 N CA 1.793 54.840 53.050 -0.005 0.000 0.856 130 N CB -0.421 38.064 38.487 -0.003 0.000 0.993 130 N HN 0.260 nan 8.380 nan 0.000 0.426 131 T N 0.585 115.136 114.554 -0.005 0.000 2.674 131 T HA -0.056 4.247 4.350 -0.078 0.000 0.265 131 T C 1.859 176.551 174.700 -0.013 0.000 1.039 131 T CA 1.378 63.474 62.100 -0.008 0.000 1.150 131 T CB -0.279 68.583 68.868 -0.009 0.000 0.864 131 T HN 0.233 nan 8.240 nan 0.000 0.427 132 I N 1.547 122.109 120.570 -0.013 0.000 2.286 132 I HA -0.175 3.948 4.170 -0.078 0.000 0.248 132 I C 2.513 178.620 176.117 -0.016 0.000 1.115 132 I CA 1.166 62.456 61.300 -0.016 0.000 1.392 132 I CB -0.435 37.558 38.000 -0.011 0.000 1.065 132 I HN 0.239 nan 8.210 nan 0.000 0.418 133 N N 0.496 119.188 118.700 -0.013 0.000 2.244 133 N HA -0.141 4.552 4.740 -0.078 0.000 0.183 133 N C 1.694 177.194 175.510 -0.016 0.000 1.016 133 N CA 1.581 54.623 53.050 -0.014 0.000 0.866 133 N CB -0.021 38.460 38.487 -0.011 0.000 0.980 133 N HN 0.128 nan 8.380 nan 0.000 0.430 134 T N 0.428 114.973 114.554 -0.015 0.000 2.737 134 T HA -0.070 4.233 4.350 -0.078 0.000 0.265 134 T C 1.869 176.555 174.700 -0.023 0.000 1.038 134 T CA 1.277 63.367 62.100 -0.016 0.000 1.144 134 T CB -0.159 68.702 68.868 -0.011 0.000 0.866 134 T HN 0.254 nan 8.240 nan 0.000 0.434 135 M N 0.565 120.150 119.600 -0.025 0.000 2.080 135 M HA -0.115 4.318 4.480 -0.078 0.000 0.260 135 M C 2.553 178.831 176.300 -0.035 0.000 1.068 135 M CA 1.622 56.902 55.300 -0.033 0.000 1.109 135 M CB -0.445 32.134 32.600 -0.036 0.000 1.342 135 M HN 0.130 nan 8.290 nan 0.000 0.405 136 R N 1.034 121.516 120.500 -0.030 0.000 2.083 136 R HA -0.173 4.120 4.340 -0.078 0.000 0.237 136 R C 1.935 178.216 176.300 -0.031 0.000 1.137 136 R CA 1.753 57.836 56.100 -0.029 0.000 0.951 136 R CB -0.089 30.197 30.300 -0.022 0.000 0.851 136 R HN 0.318 nan 8.270 nan 0.000 0.434 137 K N -0.196 120.187 120.400 -0.028 0.000 2.103 137 K HA -0.015 4.258 4.320 -0.078 0.000 0.204 137 K C 2.135 178.713 176.600 -0.037 0.000 1.052 137 K CA 1.024 57.294 56.287 -0.028 0.000 0.945 137 K CB -0.049 32.438 32.500 -0.022 0.000 0.722 137 K HN 0.253 nan 8.250 nan 0.000 0.443 138 A N 1.760 124.555 122.820 -0.040 0.000 1.877 138 A HA -0.161 4.112 4.320 -0.078 0.000 0.216 138 A C 2.128 179.670 177.584 -0.070 0.000 1.186 138 A CA 1.322 53.328 52.037 -0.052 0.000 0.620 138 A CB -0.616 18.355 19.000 -0.049 0.000 0.822 138 A HN 0.155 nan 8.150 nan 0.000 0.443 139 I N -0.041 120.489 120.570 -0.066 0.000 2.179 139 I HA -0.255 3.868 4.170 -0.078 0.000 0.242 139 I C 1.802 177.874 176.117 -0.075 0.000 1.088 139 I CA 1.596 62.850 61.300 -0.077 0.000 1.357 139 I CB -0.568 37.395 38.000 -0.062 0.000 1.051 139 I HN 0.233 nan 8.210 nan 0.000 0.409 140 D N 0.825 121.191 120.400 -0.055 0.000 2.182 140 D HA -0.151 4.442 4.640 -0.078 0.000 0.201 140 D C 2.045 178.315 176.300 -0.050 0.000 0.986 140 D CA 1.182 55.154 54.000 -0.046 0.000 0.847 140 D CB -0.185 40.595 40.800 -0.033 0.000 0.942 140 D HN 0.348 nan 8.370 nan 0.000 0.467 141 R N 0.088 120.552 120.500 -0.059 0.000 2.334 141 R HA 0.131 4.424 4.340 -0.078 0.000 0.216 141 R C 0.032 176.271 176.300 -0.102 0.000 0.905 141 R CA -0.160 55.904 56.100 -0.059 0.000 1.064 141 R CB 0.163 30.435 30.300 -0.046 0.000 1.046 141 R HN -0.038 nan 8.270 nan 0.000 0.508 142 N N 0.311 118.916 118.700 -0.159 0.000 2.735 142 N HA -0.178 4.515 4.740 -0.078 0.000 0.248 142 N C -0.959 174.373 175.510 -0.296 0.000 1.083 142 N CA 1.224 54.082 53.050 -0.321 0.000 0.703 142 N CB -0.968 37.242 38.487 -0.462 0.000 1.005 142 N HN 0.353 nan 8.380 nan 0.000 0.550 143 A N 0.208 122.927 122.820 -0.169 0.000 2.305 143 A HA 0.461 4.734 4.320 -0.078 0.000 0.322 143 A C 0.402 177.925 177.584 -0.102 0.000 1.187 143 A CA -0.581 51.386 52.037 -0.116 0.000 0.825 143 A CB 0.916 19.875 19.000 -0.068 0.000 1.164 143 A HN 0.225 nan 8.150 nan 0.000 0.498 144 E N 0.535 120.687 120.200 -0.080 0.000 2.414 144 E HA 0.308 4.611 4.350 -0.078 0.000 0.263 144 E C -0.597 175.978 176.600 -0.041 0.000 1.000 144 E CA 0.187 56.554 56.400 -0.055 0.000 0.914 144 E CB 1.123 30.803 29.700 -0.033 0.000 0.948 144 E HN 0.370 nan 8.360 nan 0.000 0.444 145 V N 2.351 122.241 119.914 -0.039 0.000 3.159 145 V HA 0.371 4.444 4.120 -0.078 0.000 0.308 145 V C -1.606 174.465 176.094 -0.039 0.000 1.190 145 V CA -0.516 61.765 62.300 -0.033 0.000 1.037 145 V CB 2.369 34.170 31.823 -0.036 0.000 1.060 145 V HN 0.780 nan 8.190 nan 0.000 0.437 146 Q N 2.386 122.169 119.800 -0.028 0.000 2.281 146 Q HA 0.711 5.004 4.340 -0.078 0.000 0.263 146 Q C -1.848 174.160 176.000 0.014 0.000 0.989 146 Q CA -0.417 55.358 55.803 -0.046 0.000 0.852 146 Q CB 2.195 30.924 28.738 -0.015 0.000 1.337 146 Q HN 1.074 nan 8.270 nan 0.000 0.418 147 V N -0.325 119.589 119.914 -0.000 0.000 3.181 147 V HA 0.697 4.770 4.120 -0.078 0.000 0.307 147 V C -1.395 174.768 176.094 0.116 0.000 1.310 147 V CA -0.884 61.452 62.300 0.059 0.000 1.067 147 V CB 2.389 34.220 31.823 0.013 0.000 1.081 147 V HN 0.819 nan 8.190 nan 0.000 0.453 148 E N 0.217 120.479 120.200 0.104 0.000 2.191 148 E HA 0.685 4.988 4.350 -0.078 0.000 0.263 148 E C -1.595 175.006 176.600 0.003 0.000 0.881 148 E CA -0.545 55.914 56.400 0.099 0.000 0.757 148 E CB 2.412 32.168 29.700 0.093 0.000 1.147 148 E HN 0.698 nan 8.360 nan 0.000 0.414 149 V N 3.771 123.653 119.914 -0.053 0.000 2.709 149 V HA 0.321 4.394 4.120 -0.078 0.000 0.308 149 V C -0.711 175.242 176.094 -0.235 0.000 1.062 149 V CA -0.733 61.500 62.300 -0.112 0.000 0.901 149 V CB 2.068 33.829 31.823 -0.103 0.000 1.003 149 V HN 0.430 nan 8.190 nan 0.000 0.425 150 V N 7.368 127.138 119.914 -0.240 0.000 2.521 150 V HA 0.317 4.390 4.120 -0.078 0.000 0.286 150 V C 0.456 176.190 176.094 -0.601 0.000 1.034 150 V CA 0.295 62.342 62.300 -0.422 0.000 1.045 150 V CB 0.312 31.967 31.823 -0.280 0.000 0.974 150 V HN 0.981 nan 8.190 nan 0.000 0.480 151 N N 2.919 121.001 118.700 -1.030 0.000 2.577 151 N HA 0.724 5.417 4.740 -0.078 0.000 0.285 151 N C -1.660 173.147 175.510 -1.172 0.000 1.309 151 N CA -0.687 51.788 53.050 -0.957 0.000 0.798 151 N CB 2.286 40.204 38.487 -0.949 0.000 1.463 151 N HN 0.434 nan 8.380 nan 0.000 0.518 152 F N 0.773 120.704 119.950 -0.031 0.000 2.569 152 F HA 0.418 4.896 4.527 -0.082 0.000 0.312 152 F C 0.118 176.136 175.800 0.364 0.000 1.109 152 F CA -0.863 57.246 58.000 0.181 0.000 0.919 152 F CB 1.581 40.637 39.000 0.094 0.000 1.211 152 F HN 0.056 nan 8.300 nan 0.000 0.446 153 K N 1.557 122.240 120.400 0.473 0.000 2.138 153 K HA 0.186 4.459 4.320 -0.078 0.000 0.251 153 K C 1.091 177.781 176.600 0.149 0.000 1.015 153 K CA -0.733 55.714 56.287 0.267 0.000 0.917 153 K CB 1.094 33.610 32.500 0.027 0.000 1.021 153 K HN 0.640 nan 8.250 nan 0.000 0.485 154 K N 1.816 122.082 120.400 -0.223 0.000 2.127 154 K HA -0.251 4.022 4.320 -0.078 0.000 0.208 154 K C 1.225 177.695 176.600 -0.217 0.000 1.047 154 K CA 2.259 58.166 56.287 -0.634 0.000 0.927 154 K CB -0.172 31.684 32.500 -1.074 0.000 0.716 154 K HN 0.709 nan 8.250 nan 0.000 0.450 155 N N -1.527 117.096 118.700 -0.129 0.000 2.449 155 N HA 0.013 4.706 4.740 -0.078 0.000 0.191 155 N C 0.870 176.380 175.510 -0.001 0.000 1.161 155 N CA 0.427 53.438 53.050 -0.064 0.000 0.863 155 N CB 0.442 38.892 38.487 -0.063 0.000 0.980 155 N HN 0.318 nan 8.380 nan 0.000 0.458 156 G N 0.565 109.399 108.800 0.057 0.000 2.199 156 G HA2 -0.371 3.542 3.960 -0.078 0.000 0.254 156 G HA3 -0.371 3.542 3.960 -0.078 0.000 0.254 156 G C -0.129 174.888 174.900 0.195 0.000 0.982 156 G CA 0.145 45.306 45.100 0.102 0.000 0.632 156 G HN 0.611 nan 8.290 nan 0.000 0.529 157 Q N 0.905 120.801 119.800 0.159 0.000 2.274 157 Q HA 0.310 4.603 4.340 -0.078 0.000 0.280 157 Q C 0.760 176.925 176.000 0.274 0.000 1.047 157 Q CA -0.290 55.610 55.803 0.162 0.000 0.907 157 Q CB 0.331 29.105 28.738 0.061 0.000 1.171 157 Q HN 0.582 nan 8.270 nan 0.000 0.381 158 R N 4.143 124.777 120.500 0.223 0.000 2.390 158 R HA 0.401 4.694 4.340 -0.078 0.000 0.291 158 R C -1.114 175.230 176.300 0.073 0.000 1.070 158 R CA -0.129 55.976 56.100 0.009 0.000 1.014 158 R CB 0.438 30.745 30.300 0.012 0.000 1.007 158 R HN 0.546 nan 8.270 nan 0.000 0.466 159 F N 0.483 120.257 119.950 -0.293 0.000 2.711 159 F HA 0.495 4.973 4.527 -0.083 0.000 0.313 159 F C -1.862 173.820 175.800 -0.196 0.000 1.141 159 F CA -1.324 56.565 58.000 -0.186 0.000 0.941 159 F CB 0.841 39.761 39.000 -0.133 0.000 1.349 159 F HN 0.078 nan 8.300 nan 0.000 0.464 160 V N 2.671 122.544 119.914 -0.069 0.000 2.370 160 V HA 0.332 4.405 4.120 -0.078 0.000 0.279 160 V C -0.545 175.539 176.094 -0.017 0.000 1.029 160 V CA -0.609 61.600 62.300 -0.150 0.000 0.870 160 V CB 1.017 32.821 31.823 -0.032 0.000 0.984 160 V HN 0.752 nan 8.190 nan 0.000 0.451 161 N N 4.330 122.925 118.700 -0.175 0.000 2.426 161 N HA 0.212 4.905 4.740 -0.078 0.000 0.257 161 N C -0.923 174.667 175.510 0.134 0.000 1.002 161 N CA -0.427 52.652 53.050 0.047 0.000 0.942 161 N CB 1.059 39.494 38.487 -0.088 0.000 1.112 161 N HN 0.644 nan 8.380 nan 0.000 0.499 162 F N 5.662 125.649 119.950 0.060 0.000 2.405 162 F HA 0.310 4.805 4.527 -0.054 0.000 0.358 162 F C -0.694 175.148 175.800 0.071 0.000 1.151 162 F CA -1.058 56.969 58.000 0.044 0.000 1.161 162 F CB 0.385 39.414 39.000 0.048 0.000 1.245 162 F HN 0.357 nan 8.300 nan 0.000 0.545 163 L N 6.575 127.655 121.223 -0.239 0.000 2.307 163 L HA 0.574 4.867 4.340 -0.078 0.000 0.284 163 L C -0.841 175.847 176.870 -0.305 0.000 1.023 163 L CA 0.127 54.830 54.840 -0.229 0.000 0.810 163 L CB 1.834 43.842 42.059 -0.084 0.000 1.231 163 L HN 0.504 nan 8.230 nan 0.000 0.423 164 T N 6.124 120.560 114.554 -0.196 0.000 2.824 164 T HA 0.623 4.926 4.350 -0.078 0.000 0.282 164 T C -0.414 174.324 174.700 0.063 0.000 0.993 164 T CA -0.387 61.653 62.100 -0.101 0.000 0.967 164 T CB 1.244 70.040 68.868 -0.120 0.000 0.960 164 T HN 0.562 nan 8.240 nan 0.000 0.441 165 M N 4.117 123.729 119.600 0.021 0.000 2.321 165 M HA 0.567 5.000 4.480 -0.078 0.000 0.315 165 M C -1.243 175.073 176.300 0.026 0.000 1.052 165 M CA -0.887 54.425 55.300 0.020 0.000 0.936 165 M CB 1.952 34.530 32.600 -0.037 0.000 1.639 165 M HN 0.289 nan 8.290 nan 0.000 0.433 166 I N 4.874 125.477 120.570 0.055 0.000 2.478 166 I HA 0.443 4.566 4.170 -0.078 0.000 0.287 166 I C -2.307 173.798 176.117 -0.020 0.000 1.042 166 I CA -2.220 59.101 61.300 0.036 0.000 1.067 166 I CB 1.916 39.999 38.000 0.138 0.000 1.233 166 I HN 0.380 nan 8.210 nan 0.000 0.431 167 P HA 0.206 nan 4.420 nan 0.000 0.271 167 P C -0.673 176.654 177.300 0.044 0.000 1.218 167 P CA -0.086 62.903 63.100 -0.186 0.000 0.780 167 P CB 1.596 32.885 31.700 -0.684 0.000 0.901 168 V N 3.928 123.915 119.914 0.122 0.000 2.638 168 V HA 0.349 4.422 4.120 -0.078 0.000 0.306 168 V C 0.545 176.708 176.094 0.115 0.000 1.052 168 V CA -0.823 61.526 62.300 0.080 0.000 0.885 168 V CB 1.997 33.672 31.823 -0.246 0.000 0.999 168 V HN 0.465 nan 8.190 nan 0.000 0.424 169 R N 2.685 123.225 120.500 0.066 0.000 2.357 169 R HA 0.425 4.718 4.340 -0.078 0.000 0.296 169 R C -0.432 175.920 176.300 0.088 0.000 1.052 169 R CA -0.618 55.472 56.100 -0.015 0.000 0.988 169 R CB 0.982 31.209 30.300 -0.121 0.000 1.025 169 R HN 0.892 nan 8.270 nan 0.000 0.469 170 D N 1.251 121.717 120.400 0.110 0.000 2.496 170 D HA 0.002 4.595 4.640 -0.078 0.000 0.283 170 D C 0.625 177.031 176.300 0.177 0.000 1.214 170 D CA -0.444 53.717 54.000 0.268 0.000 1.089 170 D CB 0.331 41.308 40.800 0.295 0.000 1.141 170 D HN 0.267 nan 8.370 nan 0.000 0.580 171 E N -0.897 119.405 120.200 0.171 0.000 2.209 171 E HA -0.137 4.166 4.350 -0.078 0.000 0.196 171 E C 1.891 178.522 176.600 0.052 0.000 0.993 171 E CA 1.783 58.241 56.400 0.097 0.000 0.819 171 E CB -0.614 29.134 29.700 0.081 0.000 0.745 171 E HN 0.743 nan 8.360 nan 0.000 0.477 172 T N -3.151 111.426 114.554 0.040 0.000 3.085 172 T HA 0.147 4.450 4.350 -0.078 0.000 0.263 172 T C 1.567 176.258 174.700 -0.016 0.000 1.127 172 T CA 1.051 63.156 62.100 0.008 0.000 1.103 172 T CB 0.218 69.085 68.868 -0.002 0.000 0.921 172 T HN 0.252 nan 8.240 nan 0.000 0.510 173 G N 0.533 109.319 108.800 -0.023 0.000 2.176 173 G HA2 -0.190 3.723 3.960 -0.078 0.000 0.232 173 G HA3 -0.190 3.723 3.960 -0.078 0.000 0.232 173 G C -0.210 174.605 174.900 -0.143 0.000 0.986 173 G CA 0.067 45.127 45.100 -0.066 0.000 0.643 173 G HN 0.654 nan 8.290 nan 0.000 0.522 174 E N -0.685 119.437 120.200 -0.130 0.000 2.222 174 E HA 0.564 4.867 4.350 -0.078 0.000 0.267 174 E C -0.619 175.873 176.600 -0.180 0.000 0.963 174 E CA -1.155 55.134 56.400 -0.185 0.000 0.837 174 E CB 0.987 30.631 29.700 -0.093 0.000 1.183 174 E HN 0.160 nan 8.360 nan 0.000 0.403 175 Y N 1.271 121.540 120.300 -0.051 0.000 2.632 175 Y HA 0.009 4.519 4.550 -0.067 0.000 0.329 175 Y C 1.315 177.134 175.900 -0.135 0.000 1.174 175 Y CA 0.513 58.566 58.100 -0.078 0.000 1.469 175 Y CB 0.350 38.773 38.460 -0.062 0.000 1.242 175 Y HN 0.497 nan 8.280 nan 0.000 0.540 176 R N 1.260 121.731 120.500 -0.048 0.000 2.551 176 R HA 0.252 4.545 4.340 -0.078 0.000 0.202 176 R C -1.222 174.759 176.300 -0.532 0.000 0.861 176 R CA 0.334 56.227 56.100 -0.345 0.000 1.018 176 R CB 0.206 30.195 30.300 -0.519 0.000 1.435 176 R HN 0.586 nan 8.270 nan 0.000 0.659 177 Y N -1.234 119.023 120.300 -0.071 0.000 2.686 177 Y HA 0.687 5.181 4.550 -0.093 0.000 0.330 177 Y C -0.399 175.416 175.900 -0.142 0.000 1.082 177 Y CA -1.076 56.943 58.100 -0.135 0.000 1.158 177 Y CB 2.130 40.446 38.460 -0.240 0.000 1.333 177 Y HN -0.106 nan 8.280 nan 0.000 0.519 178 S N 1.220 116.941 115.700 0.036 0.000 2.547 178 S HA 0.591 5.014 4.470 -0.078 0.000 0.281 178 S C -1.459 173.089 174.600 -0.086 0.000 1.118 178 S CA -0.701 57.471 58.200 -0.047 0.000 0.947 178 S CB 0.857 64.018 63.200 -0.065 0.000 1.053 178 S HN 0.648 nan 8.310 nan 0.000 0.482 179 M N 4.555 124.095 119.600 -0.100 0.000 2.227 179 M HA 0.690 5.123 4.480 -0.078 0.000 0.335 179 M C -0.080 176.083 176.300 -0.227 0.000 1.053 179 M CA -0.247 54.935 55.300 -0.196 0.000 0.973 179 M CB 1.202 33.681 32.600 -0.201 0.000 1.623 179 M HN 0.733 nan 8.290 nan 0.000 0.434 180 G N 4.154 112.755 108.800 -0.332 0.000 2.415 180 G HA2 0.677 4.590 3.960 -0.078 0.000 0.327 180 G HA3 0.677 4.590 3.960 -0.078 0.000 0.327 180 G C -1.718 172.933 174.900 -0.414 0.000 1.182 180 G CA -0.461 44.490 45.100 -0.247 0.000 0.924 180 G HN 0.658 nan 8.290 nan 0.000 0.470 181 F N 0.589 120.502 119.950 -0.061 0.000 2.427 181 F HA 0.434 4.917 4.527 -0.074 0.000 0.348 181 F C 0.181 175.958 175.800 -0.037 0.000 1.125 181 F CA -0.774 57.207 58.000 -0.032 0.000 0.989 181 F CB 2.503 41.471 39.000 -0.054 0.000 1.165 181 F HN 0.192 nan 8.300 nan 0.000 0.442 182 Q N 2.651 122.560 119.800 0.181 0.000 2.293 182 Q HA 0.580 4.873 4.340 -0.078 0.000 0.261 182 Q C -0.972 175.148 176.000 0.201 0.000 0.960 182 Q CA -0.488 55.425 55.803 0.185 0.000 0.882 182 Q CB 2.195 31.104 28.738 0.284 0.000 1.275 182 Q HN 0.705 nan 8.270 nan 0.000 0.445 183 C N 2.489 121.915 119.300 0.209 0.000 2.446 183 C HA 0.444 4.857 4.460 -0.078 0.000 0.329 183 C C -0.506 174.641 174.990 0.260 0.000 1.166 183 C CA -0.575 58.586 59.018 0.237 0.000 1.341 183 C CB 0.806 28.742 27.740 0.326 0.000 1.970 183 C HN 0.981 nan 8.230 nan 0.000 0.452 184 E N 3.982 124.286 120.200 0.174 0.000 2.299 184 E HA 0.502 4.805 4.350 -0.078 0.000 0.272 184 E C 0.109 176.800 176.600 0.151 0.000 1.043 184 E CA 0.953 57.459 56.400 0.177 0.000 0.895 184 E CB 0.618 30.280 29.700 -0.064 0.000 1.011 184 E HN 0.945 nan 8.360 nan 0.000 0.432 185 T N 0.000 114.665 114.554 0.185 0.000 3.816 185 T HA 0.000 4.303 4.350 -0.078 0.000 0.228 185 T CA 0.000 62.157 62.100 0.095 0.000 1.349 185 T CB 0.000 68.894 68.868 0.044 0.000 0.612 185 T HN 0.000 nan 8.240 nan 0.000 0.658