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 3ehw_1_Y DATA FIRST_RESID 25 DATA SEQUENCE QLRFARLSEH ATAPTRGSAR AAGYDLYSAY DYTIPPMEKA VVKTDIQIAL DATA SEQUENCE PSGCYGRVAP RSGLAAKHFI DVGAGVIDED YRGNVGVVLF NFGKEKFEVK DATA SEQUENCE KGDRIAQLIC ERIFYPEIEE VQALDDTERG SGGFGSTGKN 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.024 176.000 0.040 0.000 1.003 25 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 25 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 26 L N 2.448 123.691 121.223 0.035 0.000 2.283 26 L HA 0.468 4.811 4.340 0.005 0.000 0.281 26 L C -0.860 176.041 176.870 0.052 0.000 1.033 26 L CA 0.227 55.080 54.840 0.020 0.000 0.848 26 L CB 0.615 42.647 42.059 -0.045 0.000 1.226 26 L HN 0.459 nan 8.230 nan 0.000 0.429 27 R N 4.696 125.233 120.500 0.061 0.000 2.441 27 R HA 0.588 4.931 4.340 0.005 0.000 0.284 27 R C -0.924 175.464 176.300 0.147 0.000 1.070 27 R CA -0.156 55.984 56.100 0.065 0.000 1.047 27 R CB 0.887 31.192 30.300 0.009 0.000 1.016 27 R HN 0.642 nan 8.270 nan 0.000 0.477 28 F N -0.653 119.264 119.950 -0.055 0.000 2.626 28 F HA 0.813 5.341 4.527 0.002 0.000 0.311 28 F C -1.536 174.238 175.800 -0.043 0.000 1.088 28 F CA -1.191 56.780 58.000 -0.049 0.000 0.949 28 F CB 1.614 40.577 39.000 -0.062 0.000 1.322 28 F HN 0.508 nan 8.300 nan 0.000 0.461 29 A N 2.636 125.403 122.820 -0.088 0.000 2.386 29 A HA 0.779 5.102 4.320 0.005 0.000 0.311 29 A C -0.988 176.610 177.584 0.023 0.000 1.068 29 A CA -1.183 50.736 52.037 -0.198 0.000 0.743 29 A CB 1.318 20.247 19.000 -0.119 0.000 1.258 29 A HN 0.885 nan 8.150 nan 0.000 0.429 30 R N 1.526 122.015 120.500 -0.018 0.000 2.340 30 R HA 0.332 4.675 4.340 0.005 0.000 0.300 30 R C 0.130 176.451 176.300 0.036 0.000 1.069 30 R CA -0.233 55.915 56.100 0.080 0.000 0.984 30 R CB 0.605 30.934 30.300 0.050 0.000 1.003 30 R HN 0.703 nan 8.270 nan 0.000 0.459 31 L N 1.223 122.486 121.223 0.066 0.000 2.567 31 L HA 0.088 4.431 4.340 0.005 0.000 0.225 31 L C 0.446 177.350 176.870 0.058 0.000 1.119 31 L CA 0.217 55.091 54.840 0.057 0.000 0.871 31 L CB -0.028 42.081 42.059 0.084 0.000 1.036 31 L HN 0.755 nan 8.230 nan 0.000 0.459 32 S N -2.818 112.905 115.700 0.039 0.000 2.615 32 S HA 0.025 4.498 4.470 0.005 0.000 0.268 32 S C 0.209 174.739 174.600 -0.118 0.000 1.146 32 S CA -0.119 58.078 58.200 -0.005 0.000 0.818 32 S CB 1.356 64.630 63.200 0.123 0.000 1.111 32 S HN 0.014 nan 8.310 nan 0.000 0.465 33 E N -0.199 119.814 120.200 -0.312 0.000 2.511 33 E HA 0.012 4.365 4.350 0.005 0.000 0.196 33 E C 0.548 176.888 176.600 -0.433 0.000 1.066 33 E CA 0.920 57.102 56.400 -0.363 0.000 0.871 33 E CB -1.121 28.350 29.700 -0.382 0.000 0.863 33 E HN 0.781 nan 8.360 nan 0.000 0.520 34 H N -0.171 118.849 119.070 -0.084 0.000 2.575 34 H HA 0.550 5.109 4.556 0.005 0.000 0.267 34 H C 1.150 176.390 175.328 -0.147 0.000 0.966 34 H CA 0.369 56.317 56.048 -0.166 0.000 1.165 34 H CB 0.138 29.693 29.762 -0.345 0.000 1.433 34 H HN 0.533 nan 8.280 nan 0.000 0.544 35 A N 1.289 124.101 122.820 -0.014 0.000 2.332 35 A HA 0.441 4.764 4.320 0.005 0.000 0.258 35 A C 0.153 177.702 177.584 -0.057 0.000 1.087 35 A CA 0.030 52.067 52.037 0.001 0.000 0.802 35 A CB 0.416 19.452 19.000 0.061 0.000 1.042 35 A HN 0.175 nan 8.150 nan 0.000 0.489 36 T N 0.971 115.451 114.554 -0.123 0.000 2.881 36 T HA 0.578 4.931 4.350 0.005 0.000 0.290 36 T C 0.024 174.520 174.700 -0.340 0.000 1.000 36 T CA 0.279 62.186 62.100 -0.322 0.000 0.978 36 T CB 1.493 69.896 68.868 -0.774 0.000 0.997 36 T HN 1.184 nan 8.240 nan 0.000 0.443 37 A N 4.887 127.525 122.820 -0.304 0.000 2.548 37 A HA 0.450 4.773 4.320 0.005 0.000 0.247 37 A C -2.225 175.158 177.584 -0.335 0.000 1.067 37 A CA -0.814 50.944 52.037 -0.465 0.000 0.757 37 A CB -0.643 18.279 19.000 -0.130 0.000 0.996 37 A HN 0.484 nan 8.150 nan 0.000 0.504 38 P HA 0.127 nan 4.420 nan 0.000 0.264 38 P C 0.054 177.491 177.300 0.229 0.000 1.179 38 P CA 0.646 63.750 63.100 0.006 0.000 0.763 38 P CB 0.460 32.013 31.700 -0.245 0.000 0.806 39 T N 0.524 115.348 114.554 0.450 0.000 2.900 39 T HA 0.518 4.871 4.350 0.005 0.000 0.295 39 T C -0.323 174.488 174.700 0.185 0.000 1.044 39 T CA -1.218 61.102 62.100 0.366 0.000 0.995 39 T CB 1.494 70.536 68.868 0.289 0.000 1.072 39 T HN 0.145 nan 8.240 nan 0.000 0.473 40 R N 0.943 121.415 120.500 -0.048 0.000 2.308 40 R HA 0.451 4.794 4.340 0.005 0.000 0.305 40 R C 1.458 177.700 176.300 -0.096 0.000 1.053 40 R CA -0.354 55.604 56.100 -0.237 0.000 0.957 40 R CB 1.085 31.139 30.300 -0.410 0.000 1.022 40 R HN 0.997 nan 8.270 nan 0.000 0.461 41 G N 1.003 109.748 108.800 -0.092 0.000 2.511 41 G HA2 -0.132 3.831 3.960 0.005 0.000 0.217 41 G HA3 -0.132 3.831 3.960 0.005 0.000 0.217 41 G C 0.317 175.185 174.900 -0.052 0.000 1.133 41 G CA 0.467 45.533 45.100 -0.055 0.000 0.792 41 G HN 0.613 nan 8.290 nan 0.000 0.539 42 S N -2.452 113.204 115.700 -0.073 0.000 2.638 42 S HA 0.671 5.144 4.470 0.005 0.000 0.274 42 S C 1.032 175.587 174.600 -0.074 0.000 1.157 42 S CA 0.209 58.374 58.200 -0.059 0.000 0.826 42 S CB 1.400 64.570 63.200 -0.051 0.000 1.139 42 S HN 0.509 nan 8.310 nan 0.000 0.474 43 A N 0.867 123.654 122.820 -0.055 0.000 1.917 43 A HA -0.022 4.301 4.320 0.005 0.000 0.219 43 A C 1.689 179.232 177.584 -0.069 0.000 1.182 43 A CA 1.203 53.208 52.037 -0.054 0.000 0.633 43 A CB -0.522 18.457 19.000 -0.035 0.000 0.819 43 A HN 0.623 nan 8.150 nan 0.000 0.448 44 R N -0.919 119.541 120.500 -0.067 0.000 2.652 44 R HA 0.417 4.761 4.340 0.005 0.000 0.372 44 R C 0.107 176.356 176.300 -0.084 0.000 1.104 44 R CA 0.273 56.331 56.100 -0.070 0.000 1.072 44 R CB -0.857 29.413 30.300 -0.049 0.000 1.367 44 R HN 0.403 nan 8.270 nan 0.000 0.577 45 A N 0.668 123.424 122.820 -0.107 0.000 2.546 45 A HA 0.338 4.661 4.320 0.005 0.000 0.243 45 A C 1.486 178.988 177.584 -0.137 0.000 1.063 45 A CA 0.667 52.634 52.037 -0.118 0.000 0.757 45 A CB 0.406 19.324 19.000 -0.138 0.000 0.991 45 A HN 0.401 nan 8.150 nan 0.000 0.503 46 A N 2.923 125.680 122.820 -0.105 0.000 1.969 46 A HA 0.321 4.644 4.320 0.005 0.000 0.218 46 A C 1.345 178.865 177.584 -0.106 0.000 1.169 46 A CA 1.522 53.502 52.037 -0.095 0.000 0.635 46 A CB -0.549 18.407 19.000 -0.074 0.000 0.810 46 A HN 1.483 nan 8.150 nan 0.000 0.445 47 G N -2.467 106.264 108.800 -0.115 0.000 2.400 47 G HA2 0.503 4.466 3.960 0.005 0.000 0.333 47 G HA3 0.503 4.466 3.960 0.005 0.000 0.333 47 G C -1.155 173.665 174.900 -0.133 0.000 1.143 47 G CA -0.533 44.518 45.100 -0.083 0.000 0.914 47 G HN 0.173 nan 8.290 nan 0.000 0.480 48 Y N 1.166 121.437 120.300 -0.048 0.000 2.367 48 Y HA 0.175 4.726 4.550 0.002 0.000 0.342 48 Y C 0.215 176.085 175.900 -0.050 0.000 0.979 48 Y CA -0.605 57.471 58.100 -0.039 0.000 1.161 48 Y CB 1.159 39.596 38.460 -0.039 0.000 1.155 48 Y HN 0.386 nan 8.280 nan 0.000 0.503 49 D N 4.484 124.935 120.400 0.086 0.000 2.455 49 D HA 0.129 4.772 4.640 0.005 0.000 0.241 49 D C -0.433 175.850 176.300 -0.028 0.000 1.138 49 D CA 0.438 54.409 54.000 -0.048 0.000 0.877 49 D CB 0.881 41.570 40.800 -0.184 0.000 1.187 49 D HN 0.422 nan 8.370 nan 0.000 0.451 50 L N 2.457 123.637 121.223 -0.072 0.000 2.309 50 L HA 0.366 4.709 4.340 0.005 0.000 0.282 50 L C -0.467 176.379 176.870 -0.040 0.000 1.036 50 L CA -0.883 53.969 54.840 0.021 0.000 0.806 50 L CB 0.733 42.805 42.059 0.021 0.000 1.220 50 L HN 0.295 nan 8.230 nan 0.000 0.429 51 Y N 0.881 121.182 120.300 0.001 0.000 2.352 51 Y HA 0.234 4.786 4.550 0.003 0.000 0.339 51 Y C 0.707 176.629 175.900 0.037 0.000 0.992 51 Y CA -0.524 57.587 58.100 0.018 0.000 1.100 51 Y CB 2.077 40.538 38.460 0.002 0.000 1.192 51 Y HN 0.529 nan 8.280 nan 0.000 0.458 52 S N 1.815 117.633 115.700 0.197 0.000 2.552 52 S HA 0.180 4.653 4.470 0.005 0.000 0.289 52 S C 0.989 175.674 174.600 0.142 0.000 1.304 52 S CA 0.114 58.436 58.200 0.204 0.000 1.063 52 S CB 0.508 63.856 63.200 0.247 0.000 0.848 52 S HN 0.869 nan 8.310 nan 0.000 0.499 53 A N 4.525 127.400 122.820 0.090 0.000 2.218 53 A HA 0.349 4.672 4.320 0.005 0.000 0.209 53 A C -0.190 176.968 177.584 -0.710 0.000 1.168 53 A CA 0.383 52.274 52.037 -0.244 0.000 0.804 53 A CB -0.067 18.770 19.000 -0.273 0.000 0.834 53 A HN 0.812 nan 8.150 nan 0.000 0.482 54 Y N -1.123 119.232 120.300 0.092 0.000 2.638 54 Y HA 0.457 5.010 4.550 0.005 0.000 0.339 54 Y C -0.896 174.914 175.900 -0.150 0.000 1.084 54 Y CA -1.778 56.243 58.100 -0.132 0.000 1.068 54 Y CB 0.906 39.155 38.460 -0.352 0.000 1.294 54 Y HN -0.028 nan 8.280 nan 0.000 0.480 55 D N 0.736 121.075 120.400 -0.102 0.000 2.304 55 D HA 0.286 4.929 4.640 0.005 0.000 0.250 55 D C -1.260 174.837 176.300 -0.339 0.000 1.107 55 D CA 0.357 54.288 54.000 -0.115 0.000 0.885 55 D CB 0.586 41.331 40.800 -0.092 0.000 1.192 55 D HN 0.345 nan 8.370 nan 0.000 0.436 56 Y N -0.336 119.978 120.300 0.023 0.000 2.492 56 Y HA 0.347 4.900 4.550 0.005 0.000 0.346 56 Y C 0.168 176.061 175.900 -0.012 0.000 0.997 56 Y CA -0.865 57.248 58.100 0.020 0.000 1.025 56 Y CB 2.253 40.743 38.460 0.050 0.000 1.263 56 Y HN 0.026 nan 8.280 nan 0.000 0.454 57 T N 4.577 119.217 114.554 0.143 0.000 2.809 57 T HA 0.547 4.900 4.350 0.005 0.000 0.296 57 T C -0.474 174.292 174.700 0.111 0.000 1.015 57 T CA -0.460 61.687 62.100 0.080 0.000 0.954 57 T CB 0.043 68.928 68.868 0.030 0.000 0.950 57 T HN 0.352 nan 8.240 nan 0.000 0.450 58 I N 5.753 126.400 120.570 0.128 0.000 2.328 58 I HA 0.308 4.482 4.170 0.005 0.000 0.287 58 I C -2.295 173.877 176.117 0.092 0.000 1.012 58 I CA -2.609 58.763 61.300 0.119 0.000 1.195 58 I CB 1.343 39.431 38.000 0.147 0.000 1.350 58 I HN 0.262 nan 8.210 nan 0.000 0.464 59 P HA 0.145 nan 4.420 nan 0.000 0.271 59 P C -2.477 174.841 177.300 0.031 0.000 1.233 59 P CA -1.151 61.974 63.100 0.042 0.000 0.789 59 P CB -0.285 31.430 31.700 0.026 0.000 0.951 60 P HA -0.031 nan 4.420 nan 0.000 0.264 60 P C 0.304 177.596 177.300 -0.014 0.000 1.183 60 P CA 0.886 63.995 63.100 0.015 0.000 0.763 60 P CB -0.199 31.516 31.700 0.026 0.000 0.807 61 M N -1.586 117.989 119.600 -0.043 0.000 2.682 61 M HA -0.223 4.260 4.480 0.005 0.000 0.196 61 M C 0.104 176.353 176.300 -0.084 0.000 0.542 61 M CA 1.187 56.456 55.300 -0.052 0.000 0.593 61 M CB -2.363 30.227 32.600 -0.018 0.000 2.183 61 M HN 0.440 nan 8.290 nan 0.000 0.663 62 E N 1.314 121.457 120.200 -0.095 0.000 2.339 62 E HA 0.768 5.121 4.350 0.005 0.000 0.262 62 E C -0.203 176.351 176.600 -0.076 0.000 0.934 62 E CA -0.703 55.655 56.400 -0.069 0.000 0.802 62 E CB 1.565 31.255 29.700 -0.017 0.000 1.275 62 E HN 0.351 nan 8.360 nan 0.000 0.427 63 K N 0.249 120.640 120.400 -0.015 0.000 2.350 63 K HA 0.935 5.259 4.320 0.005 0.000 0.241 63 K C -1.326 175.300 176.600 0.042 0.000 0.994 63 K CA -1.234 55.099 56.287 0.078 0.000 0.839 63 K CB 2.071 34.684 32.500 0.189 0.000 1.244 63 K HN 0.370 nan 8.250 nan 0.000 0.443 64 A N 1.078 123.902 122.820 0.006 0.000 2.547 64 A HA 0.469 4.792 4.320 0.005 0.000 0.297 64 A C -1.333 176.168 177.584 -0.140 0.000 1.056 64 A CA -0.869 51.133 52.037 -0.058 0.000 0.688 64 A CB 1.870 20.813 19.000 -0.096 0.000 1.282 64 A HN 0.383 nan 8.150 nan 0.000 0.400 65 V N 2.377 122.218 119.914 -0.122 0.000 2.353 65 V HA 0.281 4.404 4.120 0.005 0.000 0.264 65 V C 0.067 176.004 176.094 -0.262 0.000 1.049 65 V CA -0.438 61.781 62.300 -0.136 0.000 0.896 65 V CB 0.913 32.715 31.823 -0.035 0.000 1.025 65 V HN 0.587 nan 8.190 nan 0.000 0.475 66 V N 6.442 126.143 119.914 -0.355 0.000 2.408 66 V HA 0.217 4.340 4.120 0.005 0.000 0.267 66 V C 0.630 176.722 176.094 -0.003 0.000 1.047 66 V CA -0.599 61.434 62.300 -0.445 0.000 0.937 66 V CB 0.845 32.442 31.823 -0.378 0.000 0.999 66 V HN 0.766 nan 8.190 nan 0.000 0.472 67 K N 2.916 123.471 120.400 0.259 0.000 2.249 67 K HA 0.245 4.568 4.320 0.005 0.000 0.280 67 K C 1.101 177.880 176.600 0.299 0.000 1.033 67 K CA 0.104 56.576 56.287 0.308 0.000 0.946 67 K CB 1.219 33.970 32.500 0.419 0.000 1.005 67 K HN 0.853 nan 8.250 nan 0.000 0.469 68 T N -2.085 112.594 114.554 0.207 0.000 3.037 68 T HA -0.011 4.342 4.350 0.005 0.000 0.252 68 T C 0.142 174.933 174.700 0.152 0.000 1.073 68 T CA -0.087 62.110 62.100 0.161 0.000 1.091 68 T CB -0.018 68.922 68.868 0.120 0.000 0.935 68 T HN 0.630 nan 8.240 nan 0.000 0.488 69 D N 1.470 121.986 120.400 0.193 0.000 2.837 69 D HA -0.129 4.514 4.640 0.005 0.000 0.230 69 D C -0.117 176.267 176.300 0.141 0.000 1.152 69 D CA 1.048 55.154 54.000 0.177 0.000 0.736 69 D CB -1.843 39.066 40.800 0.181 0.000 1.084 69 D HN 0.868 nan 8.370 nan 0.000 0.429 70 I N -2.664 117.990 120.570 0.141 0.000 2.689 70 I HA 0.562 4.735 4.170 0.005 0.000 0.299 70 I C -0.132 176.067 176.117 0.137 0.000 1.059 70 I CA -1.119 60.282 61.300 0.167 0.000 1.055 70 I CB 1.970 40.077 38.000 0.179 0.000 1.243 70 I HN -0.147 nan 8.210 nan 0.000 0.425 71 Q N 5.862 125.734 119.800 0.120 0.000 2.306 71 Q HA 0.800 5.143 4.340 0.005 0.000 0.265 71 Q C -0.835 175.227 176.000 0.103 0.000 1.022 71 Q CA -0.894 54.941 55.803 0.055 0.000 0.853 71 Q CB 2.784 31.501 28.738 -0.034 0.000 1.327 71 Q HN 0.841 nan 8.270 nan 0.000 0.449 72 I N -2.194 118.430 120.570 0.091 0.000 2.892 72 I HA 0.909 5.082 4.170 0.005 0.000 0.306 72 I C -1.220 174.944 176.117 0.079 0.000 1.078 72 I CA -1.469 59.898 61.300 0.113 0.000 1.032 72 I CB 2.378 40.447 38.000 0.113 0.000 1.229 72 I HN 0.715 nan 8.210 nan 0.000 0.435 73 A N 5.762 128.625 122.820 0.072 0.000 2.360 73 A HA 0.670 4.993 4.320 0.005 0.000 0.309 73 A C -0.537 177.085 177.584 0.064 0.000 1.311 73 A CA -0.494 51.578 52.037 0.059 0.000 0.805 73 A CB 0.324 19.343 19.000 0.032 0.000 1.144 73 A HN 0.733 nan 8.150 nan 0.000 0.486 74 L N 3.016 124.288 121.223 0.082 0.000 2.461 74 L HA 0.240 4.583 4.340 0.005 0.000 0.272 74 L C -1.801 175.112 176.870 0.072 0.000 1.197 74 L CA -1.268 53.619 54.840 0.079 0.000 0.836 74 L CB 0.313 42.436 42.059 0.108 0.000 1.105 74 L HN 0.434 nan 8.230 nan 0.000 0.477 75 P HA 0.015 nan 4.420 nan 0.000 0.269 75 P C -0.563 176.784 177.300 0.079 0.000 1.215 75 P CA -0.335 62.802 63.100 0.060 0.000 0.780 75 P CB 0.688 32.421 31.700 0.055 0.000 0.898 76 S N 1.100 116.840 115.700 0.067 0.000 2.537 76 S HA 0.354 4.827 4.470 0.005 0.000 0.286 76 S C 1.298 175.972 174.600 0.123 0.000 1.299 76 S CA 1.078 59.324 58.200 0.077 0.000 1.067 76 S CB -1.224 62.003 63.200 0.046 0.000 0.864 76 S HN 0.880 nan 8.310 nan 0.000 0.494 77 G N 2.275 111.206 108.800 0.219 0.000 2.144 77 G HA2 -0.200 3.763 3.960 0.005 0.000 0.218 77 G HA3 -0.200 3.763 3.960 0.005 0.000 0.218 77 G C 0.249 175.270 174.900 0.202 0.000 0.988 77 G CA 0.009 45.264 45.100 0.258 0.000 0.659 77 G HN 1.814 nan 8.290 nan 0.000 0.522 78 C N -1.061 118.380 119.300 0.235 0.000 3.288 78 C HA 0.954 5.417 4.460 0.005 0.000 0.318 78 C C -0.347 174.794 174.990 0.251 0.000 1.356 78 C CA -0.992 58.116 59.018 0.151 0.000 1.359 78 C CB 1.084 28.847 27.740 0.039 0.000 1.688 78 C HN 1.541 nan 8.230 nan 0.000 0.467 79 Y N 0.521 120.852 120.300 0.050 0.000 2.650 79 Y HA 0.839 5.395 4.550 0.010 0.000 0.331 79 Y C 0.031 175.955 175.900 0.041 0.000 1.082 79 Y CA -0.765 57.373 58.100 0.062 0.000 1.171 79 Y CB 0.999 39.480 38.460 0.034 0.000 1.326 79 Y HN 1.159 nan 8.280 nan 0.000 0.513 80 G N 2.029 110.806 108.800 -0.039 0.000 2.377 80 G HA2 0.433 4.396 3.960 0.005 0.000 0.316 80 G HA3 0.433 4.396 3.960 0.005 0.000 0.316 80 G C -1.178 173.632 174.900 -0.151 0.000 1.115 80 G CA -1.057 43.958 45.100 -0.141 0.000 0.952 80 G HN 0.797 nan 8.290 nan 0.000 0.441 81 R N 2.848 123.141 120.500 -0.345 0.000 2.221 81 R HA 0.378 4.721 4.340 0.005 0.000 0.327 81 R C -0.373 175.897 176.300 -0.051 0.000 1.033 81 R CA -0.512 55.522 56.100 -0.110 0.000 0.887 81 R CB 0.979 31.192 30.300 -0.145 0.000 1.057 81 R HN 0.273 nan 8.270 nan 0.000 0.455 82 V N 4.550 124.459 119.914 -0.008 0.000 2.427 82 V HA 0.375 4.498 4.120 0.005 0.000 0.268 82 V C 0.367 176.437 176.094 -0.040 0.000 1.046 82 V CA -0.247 62.035 62.300 -0.030 0.000 0.970 82 V CB 0.663 32.461 31.823 -0.041 0.000 1.001 82 V HN 0.893 nan 8.190 nan 0.000 0.476 83 A N 8.157 130.951 122.820 -0.044 0.000 2.356 83 A HA 0.982 5.305 4.320 0.005 0.000 0.323 83 A C -2.768 174.786 177.584 -0.050 0.000 1.119 83 A CA -2.013 49.998 52.037 -0.042 0.000 0.790 83 A CB 1.788 20.765 19.000 -0.038 0.000 1.273 83 A HN 0.606 nan 8.150 nan 0.000 0.452 84 P HA 0.327 nan 4.420 nan 0.000 0.278 84 P C -0.775 176.502 177.300 -0.038 0.000 1.238 84 P CA -0.332 62.741 63.100 -0.045 0.000 0.794 84 P CB 0.683 32.368 31.700 -0.025 0.000 0.955 85 R N 0.735 121.210 120.500 -0.041 0.000 2.490 85 R HA 0.170 4.513 4.340 0.005 0.000 0.278 85 R C 1.653 177.937 176.300 -0.027 0.000 1.069 85 R CA -0.088 55.992 56.100 -0.035 0.000 1.080 85 R CB 0.334 30.615 30.300 -0.032 0.000 1.030 85 R HN 0.551 nan 8.270 nan 0.000 0.491 86 S N 1.288 116.971 115.700 -0.028 0.000 2.406 86 S HA -0.089 4.384 4.470 0.005 0.000 0.228 86 S C 1.963 176.544 174.600 -0.032 0.000 1.020 86 S CA 0.696 58.878 58.200 -0.030 0.000 0.965 86 S CB -0.240 62.940 63.200 -0.033 0.000 0.798 86 S HN 0.792 nan 8.310 nan 0.000 0.488 87 G N 2.652 111.439 108.800 -0.022 0.000 2.480 87 G HA2 -0.109 3.854 3.960 0.005 0.000 0.216 87 G HA3 -0.109 3.854 3.960 0.005 0.000 0.216 87 G C 1.450 176.344 174.900 -0.010 0.000 1.200 87 G CA 1.107 46.198 45.100 -0.016 0.000 0.782 87 G HN 0.502 nan 8.290 nan 0.000 0.554 88 L N 0.725 121.965 121.223 0.027 0.000 2.083 88 L HA -0.052 4.291 4.340 0.005 0.000 0.209 88 L C 3.429 180.293 176.870 -0.010 0.000 1.083 88 L CA 0.915 55.782 54.840 0.046 0.000 0.752 88 L CB -0.544 41.510 42.059 -0.007 0.000 0.899 88 L HN 0.328 nan 8.230 nan 0.000 0.433 89 A N 0.389 123.199 122.820 -0.017 0.000 1.851 89 A HA -0.184 4.139 4.320 0.005 0.000 0.216 89 A C 2.512 180.067 177.584 -0.049 0.000 1.195 89 A CA 2.017 54.056 52.037 0.004 0.000 0.622 89 A CB -0.761 18.241 19.000 0.002 0.000 0.831 89 A HN 0.392 nan 8.150 nan 0.000 0.444 90 A N -0.907 121.863 122.820 -0.083 0.000 1.970 90 A HA -0.014 4.309 4.320 0.005 0.000 0.216 90 A C 2.084 179.572 177.584 -0.160 0.000 1.170 90 A CA 1.606 53.568 52.037 -0.126 0.000 0.645 90 A CB -0.246 18.693 19.000 -0.102 0.000 0.816 90 A HN 0.541 nan 8.150 nan 0.000 0.447 91 K N -1.592 118.683 120.400 -0.208 0.000 2.211 91 K HA 0.054 4.377 4.320 0.005 0.000 0.201 91 K C 0.829 177.135 176.600 -0.489 0.000 1.052 91 K CA 1.016 57.058 56.287 -0.408 0.000 0.973 91 K CB 0.088 32.223 32.500 -0.608 0.000 0.766 91 K HN 0.517 nan 8.250 nan 0.000 0.466 92 H N -1.730 117.370 119.070 0.050 0.000 3.078 92 H HA 0.139 4.698 4.556 0.005 0.000 0.263 92 H C -0.451 174.965 175.328 0.146 0.000 1.177 92 H CA -0.399 55.702 56.048 0.087 0.000 1.128 92 H CB 0.608 30.409 29.762 0.064 0.000 1.623 92 H HN 0.011 nan 8.280 nan 0.000 0.592 93 F N 1.422 121.397 119.950 0.043 0.000 3.091 93 F HA -0.224 4.306 4.527 0.005 0.000 0.288 93 F C -0.636 175.190 175.800 0.042 0.000 0.907 93 F CA -0.298 57.749 58.000 0.080 0.000 1.028 93 F CB -1.440 37.639 39.000 0.132 0.000 1.022 93 F HN -0.009 nan 8.300 nan 0.000 0.665 94 I N 0.947 121.592 120.570 0.124 0.000 2.365 94 I HA 0.304 4.477 4.170 0.005 0.000 0.291 94 I C 0.596 176.733 176.117 0.033 0.000 1.004 94 I CA -0.102 61.137 61.300 -0.101 0.000 1.311 94 I CB 1.235 38.975 38.000 -0.432 0.000 1.401 94 I HN 0.061 nan 8.210 nan 0.000 0.491 95 D N 4.405 124.811 120.400 0.010 0.000 2.493 95 D HA 0.583 5.226 4.640 0.005 0.000 0.239 95 D C -1.249 174.954 176.300 -0.161 0.000 1.049 95 D CA -0.356 53.686 54.000 0.070 0.000 1.008 95 D CB 2.570 43.612 40.800 0.403 0.000 1.398 95 D HN 0.103 nan 8.370 nan 0.000 0.513 96 V N 1.327 121.126 119.914 -0.192 0.000 2.409 96 V HA 0.733 4.856 4.120 0.005 0.000 0.291 96 V C 0.912 176.704 176.094 -0.503 0.000 1.020 96 V CA -0.508 61.571 62.300 -0.369 0.000 0.848 96 V CB 1.268 32.970 31.823 -0.201 0.000 0.990 96 V HN 0.611 nan 8.190 nan 0.000 0.430 97 G N 2.563 110.754 108.800 -1.016 0.000 2.537 97 G HA2 0.688 4.651 3.960 0.005 0.000 0.297 97 G HA3 0.688 4.651 3.960 0.005 0.000 0.297 97 G C 0.525 175.245 174.900 -0.300 0.000 1.310 97 G CA 0.376 45.023 45.100 -0.755 0.000 1.027 97 G HN 1.515 nan 8.290 nan 0.000 0.505 98 A N -1.294 121.468 122.820 -0.097 0.000 5.308 98 A HA 0.241 4.564 4.320 0.005 0.000 0.321 98 A C 2.305 179.859 177.584 -0.050 0.000 1.849 98 A CA 3.392 55.396 52.037 -0.054 0.000 0.713 98 A CB -1.404 17.552 19.000 -0.073 0.000 1.360 98 A HN 2.908 nan 8.150 nan 0.000 0.384 99 G N -4.246 104.522 108.800 -0.054 0.000 2.184 99 G HA2 0.130 4.093 3.960 0.005 0.000 0.206 99 G HA3 0.130 4.093 3.960 0.005 0.000 0.206 99 G C 0.367 175.306 174.900 0.066 0.000 0.995 99 G CA 0.656 45.748 45.100 -0.014 0.000 0.651 99 G HN 1.982 nan 8.290 nan 0.000 0.511 100 V N 3.729 123.667 119.914 0.041 0.000 2.284 100 V HA 0.373 4.496 4.120 0.005 0.000 0.260 100 V C 0.489 176.619 176.094 0.060 0.000 1.084 100 V CA -0.696 61.657 62.300 0.089 0.000 0.894 100 V CB 0.709 32.480 31.823 -0.086 0.000 1.119 100 V HN 0.287 nan 8.190 nan 0.000 0.484 101 I N 3.692 124.359 120.570 0.162 0.000 2.322 101 I HA 0.294 4.467 4.170 0.005 0.000 0.292 101 I C 0.570 176.806 176.117 0.199 0.000 1.060 101 I CA -0.119 61.234 61.300 0.088 0.000 1.309 101 I CB 0.502 38.561 38.000 0.099 0.000 1.415 101 I HN 0.468 nan 8.210 nan 0.000 0.492 102 D N 5.465 125.947 120.400 0.136 0.000 2.339 102 D HA 0.022 4.665 4.640 0.005 0.000 0.245 102 D C 1.057 177.499 176.300 0.236 0.000 1.115 102 D CA -0.227 53.889 54.000 0.194 0.000 0.917 102 D CB 1.729 42.613 40.800 0.140 0.000 1.192 102 D HN 0.531 nan 8.370 nan 0.000 0.428 103 E N 0.409 120.755 120.200 0.245 0.000 2.209 103 E HA -0.212 4.141 4.350 0.005 0.000 0.196 103 E C 0.633 177.316 176.600 0.138 0.000 0.993 103 E CA 1.071 57.587 56.400 0.193 0.000 0.819 103 E CB 0.258 30.079 29.700 0.201 0.000 0.745 103 E HN 0.420 nan 8.360 nan 0.000 0.477 104 D N -1.130 119.355 120.400 0.143 0.000 2.363 104 D HA -0.104 4.539 4.640 0.005 0.000 0.214 104 D C -0.161 176.234 176.300 0.158 0.000 1.093 104 D CA -0.361 53.706 54.000 0.110 0.000 0.837 104 D CB -0.593 40.251 40.800 0.074 0.000 0.948 104 D HN 0.099 nan 8.370 nan 0.000 0.507 105 Y N 1.780 122.115 120.300 0.057 0.000 2.359 105 Y HA 0.325 4.877 4.550 0.004 0.000 0.334 105 Y C 0.772 176.701 175.900 0.048 0.000 1.058 105 Y CA -0.410 57.722 58.100 0.053 0.000 1.244 105 Y CB 0.819 39.317 38.460 0.062 0.000 1.187 105 Y HN -0.256 nan 8.280 nan 0.000 0.510 106 R N 3.924 124.145 120.500 -0.465 0.000 2.508 106 R HA 0.252 4.595 4.340 0.005 0.000 0.300 106 R C 0.627 176.573 176.300 -0.590 0.000 0.970 106 R CA 0.311 56.175 56.100 -0.393 0.000 1.102 106 R CB 0.383 30.576 30.300 -0.179 0.000 1.246 106 R HN 0.862 nan 8.270 nan 0.000 0.539 107 G N 0.786 108.800 108.800 -1.310 0.000 2.553 107 G HA2 -0.030 3.933 3.960 0.005 0.000 0.278 107 G HA3 -0.030 3.933 3.960 0.005 0.000 0.278 107 G C -0.093 174.577 174.900 -0.383 0.000 1.349 107 G CA -0.397 44.227 45.100 -0.793 0.000 1.037 107 G HN 0.077 nan 8.290 nan 0.000 0.508 108 N N -0.515 118.191 118.700 0.010 0.000 2.475 108 N HA 0.062 4.805 4.740 0.005 0.000 0.267 108 N C 0.013 175.715 175.510 0.321 0.000 1.169 108 N CA -0.201 52.940 53.050 0.150 0.000 0.947 108 N CB 1.048 39.627 38.487 0.154 0.000 1.061 108 N HN 0.046 nan 8.380 nan 0.000 0.466 109 V N 3.017 123.101 119.914 0.284 0.000 2.439 109 V HA 0.293 4.416 4.120 0.005 0.000 0.271 109 V C 1.204 177.396 176.094 0.164 0.000 1.040 109 V CA -0.369 62.096 62.300 0.275 0.000 1.002 109 V CB 0.385 32.327 31.823 0.197 0.000 1.000 109 V HN 0.690 nan 8.190 nan 0.000 0.477 110 G N 3.937 112.805 108.800 0.114 0.000 2.388 110 G HA2 0.569 4.532 3.960 0.005 0.000 0.330 110 G HA3 0.569 4.532 3.960 0.005 0.000 0.330 110 G C -0.924 173.969 174.900 -0.012 0.000 1.142 110 G CA -0.462 44.670 45.100 0.053 0.000 0.908 110 G HN 0.517 nan 8.290 nan 0.000 0.473 111 V N 2.435 122.322 119.914 -0.044 0.000 2.347 111 V HA 0.208 4.331 4.120 0.005 0.000 0.280 111 V C 0.102 176.101 176.094 -0.158 0.000 1.021 111 V CA -0.627 61.615 62.300 -0.096 0.000 0.847 111 V CB 1.501 33.274 31.823 -0.084 0.000 0.990 111 V HN 0.505 nan 8.190 nan 0.000 0.444 112 V N 7.309 127.101 119.914 -0.202 0.000 2.356 112 V HA 0.285 4.408 4.120 0.005 0.000 0.258 112 V C 0.171 176.002 176.094 -0.439 0.000 1.065 112 V CA -0.091 62.047 62.300 -0.270 0.000 0.935 112 V CB 0.594 32.257 31.823 -0.265 0.000 1.061 112 V HN 0.585 nan 8.190 nan 0.000 0.484 113 L N 5.767 126.805 121.223 -0.308 0.000 2.289 113 L HA 0.571 4.914 4.340 0.005 0.000 0.285 113 L C -0.476 176.298 176.870 -0.161 0.000 1.049 113 L CA -0.140 54.527 54.840 -0.288 0.000 0.804 113 L CB 1.330 43.288 42.059 -0.169 0.000 1.195 113 L HN 0.455 nan 8.230 nan 0.000 0.428 114 F N 2.432 122.184 119.950 -0.330 0.000 2.444 114 F HA 0.276 4.807 4.527 0.007 0.000 0.342 114 F C 0.463 175.853 175.800 -0.684 0.000 1.121 114 F CA -0.843 56.797 58.000 -0.600 0.000 0.997 114 F CB 1.576 40.026 39.000 -0.917 0.000 1.130 114 F HN 0.534 nan 8.300 nan 0.000 0.454 115 N N 3.896 122.366 118.700 -0.382 0.000 2.527 115 N HA 0.191 4.934 4.740 0.005 0.000 0.236 115 N C -0.271 175.014 175.510 -0.375 0.000 0.999 115 N CA -0.437 52.431 53.050 -0.302 0.000 0.935 115 N CB 0.500 38.934 38.487 -0.089 0.000 1.132 115 N HN 0.464 nan 8.380 nan 0.000 0.511 116 F N 1.663 121.458 119.950 -0.259 0.000 2.765 116 F HA 0.289 4.819 4.527 0.004 0.000 0.302 116 F C 1.843 177.268 175.800 -0.624 0.000 1.111 116 F CA -0.388 57.231 58.000 -0.636 0.000 1.359 116 F CB -0.152 38.087 39.000 -1.269 0.000 1.097 116 F HN 0.375 nan 8.300 nan 0.000 0.577 117 G N -0.235 108.529 108.800 -0.059 0.000 2.651 117 G HA2 0.172 4.135 3.960 0.005 0.000 0.260 117 G HA3 0.172 4.135 3.960 0.005 0.000 0.260 117 G C 0.856 175.808 174.900 0.086 0.000 1.216 117 G CA -0.386 44.797 45.100 0.138 0.000 0.913 117 G HN 0.065 nan 8.290 nan 0.000 0.535 118 K N -0.356 120.119 120.400 0.125 0.000 2.393 118 K HA 0.208 4.531 4.320 0.005 0.000 0.193 118 K C 0.555 177.205 176.600 0.082 0.000 1.026 118 K CA 0.305 56.645 56.287 0.087 0.000 1.064 118 K CB 0.343 32.897 32.500 0.090 0.000 0.833 118 K HN 0.600 nan 8.250 nan 0.000 0.521 119 E N 0.840 121.104 120.200 0.106 0.000 2.263 119 E HA 0.235 4.588 4.350 0.005 0.000 0.264 119 E C -0.588 176.075 176.600 0.104 0.000 0.923 119 E CA -0.689 55.768 56.400 0.095 0.000 0.802 119 E CB 1.469 31.230 29.700 0.103 0.000 1.228 119 E HN 0.341 nan 8.360 nan 0.000 0.417 120 K N 0.691 121.140 120.400 0.082 0.000 2.380 120 K HA 0.185 4.508 4.320 0.005 0.000 0.267 120 K C -0.510 176.173 176.600 0.137 0.000 0.990 120 K CA -0.064 56.277 56.287 0.090 0.000 0.946 120 K CB 0.540 33.069 32.500 0.050 0.000 0.937 120 K HN 0.374 nan 8.250 nan 0.000 0.491 121 F N 1.687 121.627 119.950 -0.017 0.000 2.426 121 F HA 0.194 4.724 4.527 0.004 0.000 0.348 121 F C -0.426 175.362 175.800 -0.021 0.000 1.124 121 F CA -0.815 57.159 58.000 -0.043 0.000 1.008 121 F CB 1.384 40.363 39.000 -0.036 0.000 1.139 121 F HN 0.506 nan 8.300 nan 0.000 0.452 122 E N 5.809 125.605 120.200 -0.673 0.000 2.130 122 E HA 0.255 4.609 4.350 0.005 0.000 0.284 122 E C -0.801 175.384 176.600 -0.692 0.000 1.018 122 E CA -0.355 55.748 56.400 -0.494 0.000 0.817 122 E CB 1.858 31.369 29.700 -0.315 0.000 1.078 122 E HN 0.337 nan 8.360 nan 0.000 0.396 123 V N 4.534 124.283 119.914 -0.274 0.000 2.394 123 V HA 0.232 4.355 4.120 0.005 0.000 0.282 123 V C 0.345 176.436 176.094 -0.005 0.000 1.031 123 V CA -0.723 61.528 62.300 -0.082 0.000 0.881 123 V CB 1.187 33.130 31.823 0.199 0.000 0.982 123 V HN 0.369 nan 8.190 nan 0.000 0.451 124 K N 3.204 123.593 120.400 -0.019 0.000 2.156 124 K HA 0.399 4.722 4.320 0.005 0.000 0.254 124 K C -0.095 176.534 176.600 0.048 0.000 0.950 124 K CA -0.990 55.297 56.287 0.001 0.000 0.849 124 K CB 1.679 34.164 32.500 -0.024 0.000 1.100 124 K HN 0.545 nan 8.250 nan 0.000 0.434 125 K N 0.577 120.994 120.400 0.028 0.000 2.491 125 K HA -0.063 4.260 4.320 0.005 0.000 0.279 125 K C 0.617 177.251 176.600 0.056 0.000 1.026 125 K CA 1.617 57.916 56.287 0.021 0.000 1.070 125 K CB -0.110 32.360 32.500 -0.050 0.000 0.887 125 K HN 0.838 nan 8.250 nan 0.000 0.481 126 G N 3.465 112.332 108.800 0.112 0.000 2.194 126 G HA2 -0.191 3.772 3.960 0.005 0.000 0.236 126 G HA3 -0.191 3.772 3.960 0.005 0.000 0.236 126 G C -0.419 174.631 174.900 0.249 0.000 0.987 126 G CA 0.071 45.285 45.100 0.191 0.000 0.635 126 G HN 0.698 nan 8.290 nan 0.000 0.520 127 D N 0.907 121.391 120.400 0.141 0.000 2.351 127 D HA 0.407 5.050 4.640 0.005 0.000 0.251 127 D C 0.926 177.217 176.300 -0.015 0.000 1.137 127 D CA -0.044 53.998 54.000 0.069 0.000 0.879 127 D CB 0.527 41.361 40.800 0.057 0.000 1.181 127 D HN 0.310 nan 8.370 nan 0.000 0.448 128 R N 2.342 122.736 120.500 -0.176 0.000 2.248 128 R HA 0.140 4.483 4.340 0.005 0.000 0.337 128 R C 0.559 176.791 176.300 -0.114 0.000 1.085 128 R CA -0.183 55.716 56.100 -0.335 0.000 0.934 128 R CB 0.221 30.237 30.300 -0.473 0.000 1.034 128 R HN 0.411 nan 8.270 nan 0.000 0.465 129 I N -1.011 119.521 120.570 -0.063 0.000 4.154 129 I HA 0.458 4.631 4.170 0.005 0.000 0.334 129 I C 0.249 176.347 176.117 -0.032 0.000 1.371 129 I CA -0.422 60.885 61.300 0.012 0.000 1.110 129 I CB 0.615 38.666 38.000 0.086 0.000 1.085 129 I HN 0.415 nan 8.210 nan 0.000 0.398 130 A N 0.872 123.656 122.820 -0.060 0.000 2.467 130 A HA 0.823 5.146 4.320 0.005 0.000 0.301 130 A C -1.749 175.798 177.584 -0.061 0.000 1.126 130 A CA -0.512 51.488 52.037 -0.061 0.000 0.632 130 A CB 0.851 19.814 19.000 -0.062 0.000 1.331 130 A HN 0.370 nan 8.150 nan 0.000 0.482 131 Q N -0.311 119.461 119.800 -0.046 0.000 2.379 131 Q HA 0.749 5.093 4.340 0.005 0.000 0.278 131 Q C -1.976 174.016 176.000 -0.013 0.000 1.068 131 Q CA -0.816 54.970 55.803 -0.028 0.000 0.816 131 Q CB 2.008 30.722 28.738 -0.040 0.000 1.387 131 Q HN 0.919 nan 8.270 nan 0.000 0.413 132 L N 2.780 124.017 121.223 0.024 0.000 2.287 132 L HA 0.562 4.905 4.340 0.005 0.000 0.287 132 L C -1.444 175.437 176.870 0.018 0.000 1.022 132 L CA -0.471 54.380 54.840 0.017 0.000 0.814 132 L CB 1.226 43.307 42.059 0.037 0.000 1.217 132 L HN 0.704 nan 8.230 nan 0.000 0.420 133 I N 4.366 124.902 120.570 -0.055 0.000 2.377 133 I HA 0.249 4.422 4.170 0.005 0.000 0.293 133 I C -0.378 175.646 176.117 -0.155 0.000 0.987 133 I CA -0.582 60.666 61.300 -0.086 0.000 1.185 133 I CB 1.456 39.387 38.000 -0.115 0.000 1.341 133 I HN 0.546 nan 8.210 nan 0.000 0.455 134 C N 5.634 124.877 119.300 -0.096 0.000 2.305 134 C HA 0.136 4.599 4.460 0.005 0.000 0.378 134 C C 0.632 175.520 174.990 -0.171 0.000 1.047 134 C CA -0.721 58.225 59.018 -0.120 0.000 1.385 134 C CB -1.865 25.863 27.740 -0.020 0.000 1.825 134 C HN 0.551 nan 8.230 nan 0.000 0.508 135 E N 2.472 122.469 120.200 -0.338 0.000 2.257 135 E HA 0.128 4.481 4.350 0.005 0.000 0.278 135 E C 0.147 176.650 176.600 -0.162 0.000 1.049 135 E CA 0.055 56.279 56.400 -0.294 0.000 0.876 135 E CB 0.821 30.218 29.700 -0.506 0.000 1.035 135 E HN 0.610 nan 8.360 nan 0.000 0.419 136 R N 2.964 123.400 120.500 -0.106 0.000 2.389 136 R HA 0.361 4.704 4.340 0.005 0.000 0.295 136 R C 0.520 176.733 176.300 -0.146 0.000 1.075 136 R CA -0.006 56.036 56.100 -0.096 0.000 1.005 136 R CB 0.208 30.443 30.300 -0.108 0.000 0.987 136 R HN 0.499 nan 8.270 nan 0.000 0.452 137 I N -1.383 119.090 120.570 -0.161 0.000 3.042 137 I HA 0.528 4.701 4.170 0.005 0.000 0.310 137 I C -0.777 175.130 176.117 -0.349 0.000 1.117 137 I CA -1.264 59.869 61.300 -0.279 0.000 1.003 137 I CB 1.710 39.583 38.000 -0.211 0.000 1.228 137 I HN 0.269 nan 8.210 nan 0.000 0.443 138 F N 1.380 121.245 119.950 -0.142 0.000 2.377 138 F HA 0.418 4.950 4.527 0.008 0.000 0.328 138 F C -0.593 175.046 175.800 -0.269 0.000 1.094 138 F CA -0.448 57.493 58.000 -0.098 0.000 1.093 138 F CB 0.969 39.950 39.000 -0.032 0.000 1.214 138 F HN 0.338 nan 8.300 nan 0.000 0.518 139 Y N 2.050 122.495 120.300 0.241 0.000 2.836 139 Y HA 0.281 4.833 4.550 0.003 0.000 0.359 139 Y C -1.857 174.100 175.900 0.095 0.000 1.060 139 Y CA -2.056 56.123 58.100 0.130 0.000 1.161 139 Y CB -0.647 37.870 38.460 0.096 0.000 1.225 139 Y HN 0.294 nan 8.280 nan 0.000 0.621 140 P HA 0.178 nan 4.420 nan 0.000 0.276 140 P C -0.410 176.932 177.300 0.070 0.000 1.252 140 P CA -0.436 62.710 63.100 0.077 0.000 0.802 140 P CB 1.405 33.119 31.700 0.022 0.000 1.035 141 E N 0.829 121.052 120.200 0.038 0.000 2.289 141 E HA 0.236 4.589 4.350 0.005 0.000 0.278 141 E C -0.029 176.582 176.600 0.018 0.000 1.032 141 E CA -0.526 55.892 56.400 0.030 0.000 0.854 141 E CB 1.187 30.898 29.700 0.018 0.000 1.046 141 E HN 0.432 nan 8.360 nan 0.000 0.409 142 I N 1.803 122.385 120.570 0.021 0.000 2.474 142 I HA 0.192 4.365 4.170 0.005 0.000 0.287 142 I C -0.030 176.092 176.117 0.009 0.000 1.048 142 I CA 0.183 61.491 61.300 0.014 0.000 1.383 142 I CB 0.582 38.592 38.000 0.017 0.000 1.412 142 I HN 0.508 nan 8.210 nan 0.000 0.531 143 E N 6.502 126.705 120.200 0.004 0.000 2.241 143 E HA 0.318 4.671 4.350 0.005 0.000 0.263 143 E C -0.968 175.634 176.600 0.003 0.000 0.882 143 E CA -0.828 55.573 56.400 0.002 0.000 0.769 143 E CB 1.467 31.166 29.700 -0.002 0.000 1.185 143 E HN 0.744 nan 8.360 nan 0.000 0.415 144 E N 1.315 121.517 120.200 0.004 0.000 2.259 144 E HA 0.452 4.805 4.350 0.005 0.000 0.281 144 E C 0.102 176.704 176.600 0.003 0.000 1.037 144 E CA -0.368 56.034 56.400 0.004 0.000 0.854 144 E CB 1.078 30.780 29.700 0.005 0.000 1.051 144 E HN 0.667 nan 8.360 nan 0.000 0.409 145 V N 1.821 121.737 119.914 0.003 0.000 3.113 145 V HA 0.291 4.414 4.120 0.005 0.000 0.316 145 V C 0.876 176.972 176.094 0.003 0.000 1.125 145 V CA -0.529 61.772 62.300 0.002 0.000 1.026 145 V CB 1.765 33.589 31.823 0.001 0.000 1.080 145 V HN 0.864 nan 8.190 nan 0.000 0.444 146 Q N 1.514 121.315 119.800 0.003 0.000 2.245 146 Q HA 0.433 4.776 4.340 0.005 0.000 0.201 146 Q C 0.693 176.695 176.000 0.004 0.000 0.955 146 Q CA 1.245 57.050 55.803 0.003 0.000 0.870 146 Q CB 0.327 29.067 28.738 0.003 0.000 0.945 146 Q HN 1.276 nan 8.270 nan 0.000 0.461 147 A N 0.648 123.471 122.820 0.003 0.000 2.577 147 A HA 0.573 4.896 4.320 0.005 0.000 0.297 147 A C -1.354 176.232 177.584 0.003 0.000 1.060 147 A CA -0.832 51.207 52.037 0.004 0.000 0.697 147 A CB 0.871 19.874 19.000 0.004 0.000 1.281 147 A HN 0.170 nan 8.150 nan 0.000 0.402 148 L N 2.148 123.373 121.223 0.004 0.000 2.421 148 L HA 0.344 4.687 4.340 0.005 0.000 0.263 148 L C 0.571 177.443 176.870 0.003 0.000 1.122 148 L CA -0.962 53.880 54.840 0.003 0.000 0.804 148 L CB 0.823 42.885 42.059 0.005 0.000 1.150 148 L HN 0.902 nan 8.230 nan 0.000 0.457 149 D N 0.191 120.592 120.400 0.002 0.000 2.449 149 D HA -0.042 4.601 4.640 0.005 0.000 0.236 149 D C -0.768 175.534 176.300 0.003 0.000 1.149 149 D CA -0.211 53.790 54.000 0.002 0.000 0.878 149 D CB 0.905 41.705 40.800 0.001 0.000 1.198 149 D HN 0.327 nan 8.370 nan 0.000 0.446 150 D N 0.547 120.949 120.400 0.004 0.000 2.329 150 D HA 0.273 4.916 4.640 0.005 0.000 0.246 150 D C 0.419 176.722 176.300 0.004 0.000 1.111 150 D CA 0.144 54.147 54.000 0.005 0.000 0.941 150 D CB 1.534 42.337 40.800 0.005 0.000 1.169 150 D HN 0.612 nan 8.370 nan 0.000 0.441 151 T N -2.690 111.867 114.554 0.005 0.000 2.887 151 T HA 0.224 4.577 4.350 0.005 0.000 0.292 151 T C 0.916 175.619 174.700 0.005 0.000 1.087 151 T CA -0.768 61.334 62.100 0.004 0.000 1.009 151 T CB 2.447 71.317 68.868 0.004 0.000 1.203 151 T HN 0.155 nan 8.240 nan 0.000 0.518 152 E N 0.618 120.820 120.200 0.004 0.000 2.023 152 E HA -0.212 4.141 4.350 0.005 0.000 0.196 152 E C 2.123 178.725 176.600 0.004 0.000 1.003 152 E CA 1.449 57.851 56.400 0.004 0.000 0.809 152 E CB -0.236 29.466 29.700 0.002 0.000 0.755 152 E HN 0.743 nan 8.360 nan 0.000 0.449 153 R N 0.078 120.580 120.500 0.003 0.000 2.103 153 R HA -0.173 4.170 4.340 0.005 0.000 0.242 153 R C 1.633 177.938 176.300 0.008 0.000 1.142 153 R CA 1.755 57.857 56.100 0.003 0.000 0.960 153 R CB -0.605 29.694 30.300 -0.002 0.000 0.858 153 R HN 0.277 nan 8.270 nan 0.000 0.439 154 G N -0.399 108.407 108.800 0.009 0.000 2.660 154 G HA2 -0.474 3.489 3.960 0.005 0.000 0.321 154 G HA3 -0.474 3.489 3.960 0.005 0.000 0.321 154 G C 0.645 175.557 174.900 0.019 0.000 1.246 154 G CA 1.266 46.373 45.100 0.013 0.000 1.000 154 G HN 0.623 nan 8.290 nan 0.000 0.550 155 S N 1.042 116.758 115.700 0.026 0.000 2.593 155 S HA 0.463 4.936 4.470 0.005 0.000 0.217 155 S C 1.328 175.961 174.600 0.055 0.000 0.966 155 S CA 0.917 59.142 58.200 0.041 0.000 0.914 155 S CB 0.104 63.328 63.200 0.040 0.000 0.776 155 S HN 1.872 nan 8.310 nan 0.000 0.523 156 G N 0.333 109.157 108.800 0.039 0.000 2.313 156 G HA2 0.502 4.465 3.960 0.005 0.000 0.250 156 G HA3 0.502 4.465 3.960 0.005 0.000 0.250 156 G C 0.131 175.054 174.900 0.040 0.000 1.281 156 G CA 0.090 45.215 45.100 0.042 0.000 0.917 156 G HN 0.740 nan 8.290 nan 0.000 0.501 157 G N -0.019 108.827 108.800 0.077 0.000 2.488 157 G HA2 0.531 4.494 3.960 0.005 0.000 0.301 157 G HA3 0.531 4.494 3.960 0.005 0.000 0.301 157 G C -0.358 174.624 174.900 0.137 0.000 1.339 157 G CA -0.756 44.358 45.100 0.024 0.000 0.803 157 G HN 0.884 nan 8.290 nan 0.000 0.482 158 F N -0.143 119.806 119.950 -0.001 0.000 3.027 158 F HA -0.083 4.448 4.527 0.006 0.000 0.276 158 F C 1.799 177.597 175.800 -0.003 0.000 0.967 158 F CA 1.864 59.862 58.000 -0.002 0.000 0.929 158 F CB -1.115 37.883 39.000 -0.002 0.000 0.873 158 F HN 2.151 nan 8.300 nan 0.000 0.787 159 G N -0.949 107.897 108.800 0.075 0.000 2.159 159 G HA2 -0.284 3.679 3.960 0.005 0.000 0.227 159 G HA3 -0.284 3.679 3.960 0.005 0.000 0.227 159 G C 1.047 175.974 174.900 0.044 0.000 0.986 159 G CA 0.671 45.803 45.100 0.053 0.000 0.651 159 G HN 1.279 nan 8.290 nan 0.000 0.523 160 S N -0.059 115.669 115.700 0.048 0.000 2.419 160 S HA -0.124 4.349 4.470 0.005 0.000 0.235 160 S C 2.246 176.857 174.600 0.020 0.000 1.019 160 S CA 2.385 60.607 58.200 0.038 0.000 0.982 160 S CB -0.685 62.540 63.200 0.041 0.000 0.789 160 S HN 1.591 nan 8.310 nan 0.000 0.490 161 T N -2.111 112.448 114.554 0.010 0.000 3.129 161 T HA 0.516 4.869 4.350 0.005 0.000 0.251 161 T C 1.161 175.864 174.700 0.004 0.000 1.117 161 T CA 0.396 62.498 62.100 0.003 0.000 1.034 161 T CB -0.576 68.289 68.868 -0.005 0.000 0.968 161 T HN 1.378 nan 8.240 nan 0.000 0.526 162 G N 0.553 109.358 108.800 0.008 0.000 2.631 162 G HA2 -0.130 3.833 3.960 0.005 0.000 0.504 162 G HA3 -0.130 3.833 3.960 0.005 0.000 0.504 162 G C 0.201 175.104 174.900 0.005 0.000 1.306 162 G CA -0.246 44.859 45.100 0.007 0.000 0.897 162 G HN 0.212 nan 8.290 nan 0.000 0.520 163 K N 0.337 120.739 120.400 0.004 0.000 2.334 163 K HA 0.263 4.586 4.320 0.005 0.000 0.195 163 K C 1.082 177.681 176.600 -0.002 0.000 1.045 163 K CA 1.522 57.810 56.287 0.002 0.000 1.004 163 K CB -0.095 32.406 32.500 0.003 0.000 0.837 163 K HN 1.014 nan 8.250 nan 0.000 0.510 164 N N 0.000 118.699 118.700 -0.002 0.000 1.763 164 N HA 0.000 4.743 4.740 0.005 0.000 0.220 164 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 164 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667