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 3l7t_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLKAVHHVAL IVSDYDKSYE FYVNQLGFEV IRENHRPKRH DYKLDLKCGD DATA SEQUENCE IELEIFGNKL TDSNYCAPPE RISWPREACG LRHLAFYVED VEASRQELIA DATA SEQUENCE LGIRVEEVRY DDYTGKKMAF FFDPDGLPLE LHE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.597 176.600 -0.005 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 3 L N 3.856 125.075 121.223 -0.007 0.000 2.462 3 L HA 0.161 4.503 4.340 0.003 0.000 0.283 3 L C 0.946 177.814 176.870 -0.004 0.000 1.166 3 L CA 0.897 55.733 54.840 -0.007 0.000 0.964 3 L CB -0.260 41.791 42.059 -0.013 0.000 1.294 3 L HN 0.482 nan 8.230 nan 0.000 0.449 4 K N 2.117 122.519 120.400 0.002 0.000 2.103 4 K HA 0.296 4.618 4.320 0.003 0.000 0.204 4 K C 0.603 177.205 176.600 0.003 0.000 1.052 4 K CA 1.041 57.330 56.287 0.003 0.000 0.945 4 K CB 0.147 32.653 32.500 0.010 0.000 0.722 4 K HN 0.596 nan 8.250 nan 0.000 0.443 5 A N 0.123 122.949 122.820 0.009 0.000 2.597 5 A HA 0.436 4.758 4.320 0.003 0.000 0.292 5 A C -1.264 176.330 177.584 0.017 0.000 1.057 5 A CA -0.853 51.190 52.037 0.009 0.000 0.674 5 A CB 1.127 20.136 19.000 0.015 0.000 1.278 5 A HN -0.111 nan 8.150 nan 0.000 0.416 6 V N 2.686 122.603 119.914 0.006 0.000 2.583 6 V HA 0.183 4.305 4.120 0.003 0.000 0.287 6 V C 1.438 177.553 176.094 0.034 0.000 1.051 6 V CA 0.158 62.461 62.300 0.005 0.000 1.010 6 V CB 1.134 32.946 31.823 -0.018 0.000 0.988 6 V HN 1.068 nan 8.190 nan 0.000 0.478 7 H N 4.530 123.579 119.070 -0.034 0.000 2.388 7 H HA 0.164 4.722 4.556 0.003 0.000 0.304 7 H C 0.353 175.740 175.328 0.099 0.000 1.049 7 H CA 1.182 57.248 56.048 0.030 0.000 1.371 7 H CB 0.685 30.478 29.762 0.051 0.000 1.436 7 H HN 0.856 nan 8.280 nan 0.000 0.544 8 H N -1.844 117.285 119.070 0.098 0.000 3.042 8 H HA 0.406 4.964 4.556 0.003 0.000 0.346 8 H C -1.828 173.534 175.328 0.056 0.000 1.294 8 H CA -0.770 55.301 56.048 0.039 0.000 1.141 8 H CB 1.052 30.867 29.762 0.088 0.000 1.872 8 H HN -0.051 nan 8.280 nan 0.000 0.541 9 V N 1.144 121.134 119.914 0.126 0.000 2.495 9 V HA 0.672 4.794 4.120 0.003 0.000 0.298 9 V C 0.340 176.545 176.094 0.184 0.000 1.031 9 V CA -0.397 61.952 62.300 0.082 0.000 0.871 9 V CB 1.012 32.849 31.823 0.024 0.000 0.988 9 V HN 1.022 nan 8.190 nan 0.000 0.432 10 A N 5.294 128.249 122.820 0.225 0.000 2.325 10 A HA 1.021 5.343 4.320 0.003 0.000 0.333 10 A C -0.826 176.878 177.584 0.199 0.000 1.155 10 A CA -0.502 51.710 52.037 0.291 0.000 0.814 10 A CB 1.335 20.615 19.000 0.468 0.000 1.206 10 A HN 1.183 nan 8.150 nan 0.000 0.482 11 L N -0.500 120.852 121.223 0.214 0.000 2.415 11 L HA 0.854 5.196 4.340 0.003 0.000 0.256 11 L C -1.002 176.011 176.870 0.238 0.000 1.010 11 L CA -0.547 54.393 54.840 0.166 0.000 0.826 11 L CB 1.479 43.589 42.059 0.085 0.000 1.405 11 L HN 0.529 nan 8.230 nan 0.000 0.410 12 I N 2.196 122.880 120.570 0.189 0.000 2.441 12 I HA 0.740 4.912 4.170 0.003 0.000 0.295 12 I C -0.349 175.882 176.117 0.191 0.000 0.994 12 I CA -1.071 60.354 61.300 0.209 0.000 1.144 12 I CB 2.102 40.187 38.000 0.141 0.000 1.314 12 I HN 0.689 nan 8.210 nan 0.000 0.445 13 V N 1.607 121.658 119.914 0.227 0.000 3.001 13 V HA 0.543 4.665 4.120 0.003 0.000 0.314 13 V C 0.466 176.699 176.094 0.232 0.000 1.099 13 V CA -0.230 62.200 62.300 0.218 0.000 0.989 13 V CB 1.639 33.603 31.823 0.234 0.000 1.040 13 V HN 0.844 nan 8.190 nan 0.000 0.434 14 S N 0.154 115.980 115.700 0.210 0.000 2.387 14 S HA 0.046 4.518 4.470 0.003 0.000 0.221 14 S C 0.713 175.514 174.600 0.334 0.000 1.041 14 S CA 1.089 59.439 58.200 0.250 0.000 0.959 14 S CB -0.209 63.111 63.200 0.200 0.000 0.843 14 S HN 0.916 nan 8.310 nan 0.000 0.488 15 D N 0.263 120.802 120.400 0.232 0.000 2.485 15 D HA 0.242 4.884 4.640 0.003 0.000 0.229 15 D C 0.326 176.737 176.300 0.185 0.000 1.101 15 D CA -0.805 53.299 54.000 0.174 0.000 0.906 15 D CB 0.365 41.215 40.800 0.084 0.000 1.019 15 D HN 0.271 nan 8.370 nan 0.000 0.516 16 Y N 3.758 124.133 120.300 0.124 0.000 2.069 16 Y HA -0.311 4.241 4.550 0.003 0.000 0.278 16 Y C 1.476 177.422 175.900 0.077 0.000 1.175 16 Y CA 2.027 60.187 58.100 0.100 0.000 1.134 16 Y CB 0.257 38.735 38.460 0.030 0.000 0.965 16 Y HN 0.350 nan 8.280 nan 0.000 0.498 17 D N 0.102 120.531 120.400 0.047 0.000 2.104 17 D HA -0.198 4.444 4.640 0.003 0.000 0.194 17 D C 2.049 178.359 176.300 0.016 0.000 0.994 17 D CA 1.751 55.734 54.000 -0.028 0.000 0.830 17 D CB -0.299 40.486 40.800 -0.024 0.000 0.959 17 D HN 0.425 nan 8.370 nan 0.000 0.452 18 K N 0.379 120.802 120.400 0.040 0.000 2.147 18 K HA -0.019 4.303 4.320 0.003 0.000 0.205 18 K C 2.238 178.908 176.600 0.116 0.000 1.049 18 K CA 0.799 57.127 56.287 0.070 0.000 0.936 18 K CB 0.076 32.607 32.500 0.053 0.000 0.722 18 K HN -0.055 nan 8.250 nan 0.000 0.446 19 S N -0.147 115.617 115.700 0.108 0.000 2.446 19 S HA -0.066 4.406 4.470 0.003 0.000 0.225 19 S C 1.483 176.238 174.600 0.259 0.000 1.016 19 S CA 0.262 58.596 58.200 0.222 0.000 0.943 19 S CB -0.162 63.183 63.200 0.241 0.000 0.786 19 S HN 0.336 nan 8.310 nan 0.000 0.508 20 Y N 2.653 122.888 120.300 -0.109 0.000 2.145 20 Y HA -0.213 4.339 4.550 0.003 0.000 0.286 20 Y C 2.443 178.360 175.900 0.028 0.000 1.145 20 Y CA 2.060 60.084 58.100 -0.127 0.000 1.148 20 Y CB -0.175 38.084 38.460 -0.335 0.000 0.981 20 Y HN 0.221 nan 8.280 nan 0.000 0.507 21 E N 0.089 120.449 120.200 0.265 0.000 2.085 21 E HA -0.274 4.078 4.350 0.003 0.000 0.194 21 E C 1.957 178.626 176.600 0.116 0.000 0.994 21 E CA 1.847 58.359 56.400 0.186 0.000 0.801 21 E CB -0.895 28.892 29.700 0.146 0.000 0.743 21 E HN 0.523 nan 8.360 nan 0.000 0.453 22 F N -0.458 119.482 119.950 -0.016 0.000 2.060 22 F HA -0.165 4.364 4.527 0.004 0.000 0.295 22 F C 1.814 177.524 175.800 -0.150 0.000 1.120 22 F CA 1.792 59.726 58.000 -0.111 0.000 1.205 22 F CB -0.558 38.336 39.000 -0.177 0.000 0.986 22 F HN 0.067 nan 8.300 nan 0.000 0.470 23 Y N -0.422 119.978 120.300 0.167 0.000 2.220 23 Y HA -0.134 4.418 4.550 0.003 0.000 0.291 23 Y C 2.371 178.266 175.900 -0.008 0.000 1.129 23 Y CA 1.677 59.851 58.100 0.123 0.000 1.161 23 Y CB -0.856 37.712 38.460 0.180 0.000 0.997 23 Y HN -0.076 nan 8.280 nan 0.000 0.522 24 V N -0.140 119.739 119.914 -0.058 0.000 2.374 24 V HA -0.165 3.957 4.120 0.003 0.000 0.241 24 V C 1.698 177.700 176.094 -0.153 0.000 1.034 24 V CA 1.718 63.893 62.300 -0.209 0.000 1.037 24 V CB -0.429 30.981 31.823 -0.688 0.000 0.682 24 V HN 0.370 nan 8.190 nan 0.000 0.463 25 N N -0.151 118.480 118.700 -0.114 0.000 2.290 25 N HA -0.057 4.685 4.740 0.003 0.000 0.179 25 N C 1.885 177.317 175.510 -0.129 0.000 1.016 25 N CA 0.966 53.976 53.050 -0.066 0.000 0.871 25 N CB -0.061 38.440 38.487 0.023 0.000 0.987 25 N HN 0.564 nan 8.380 nan 0.000 0.431 26 Q N 0.329 120.014 119.800 -0.191 0.000 2.084 26 Q HA 0.192 4.534 4.340 0.003 0.000 0.194 26 Q C 1.961 177.722 176.000 -0.398 0.000 0.969 26 Q CA 0.585 56.219 55.803 -0.282 0.000 0.829 26 Q CB 0.090 28.636 28.738 -0.319 0.000 0.904 26 Q HN 0.223 nan 8.270 nan 0.000 0.464 27 L N -0.256 120.656 121.223 -0.518 0.000 2.395 27 L HA 0.082 4.424 4.340 0.003 0.000 0.218 27 L C 1.059 177.535 176.870 -0.656 0.000 1.130 27 L CA 0.663 55.127 54.840 -0.625 0.000 0.826 27 L CB -0.269 41.403 42.059 -0.646 0.000 0.941 27 L HN 0.564 nan 8.230 nan 0.000 0.451 28 G N -0.131 108.410 108.800 -0.431 0.000 2.143 28 G HA2 -0.296 3.666 3.960 0.003 0.000 0.248 28 G HA3 -0.296 3.666 3.960 0.003 0.000 0.248 28 G C 0.064 174.779 174.900 -0.308 0.000 0.991 28 G CA -0.418 44.483 45.100 -0.332 0.000 0.689 28 G HN 0.137 nan 8.290 nan 0.000 0.522 29 F N 1.295 121.166 119.950 -0.132 0.000 2.578 29 F HA 0.316 4.845 4.527 0.003 0.000 0.376 29 F C 1.186 176.935 175.800 -0.086 0.000 1.085 29 F CA -0.082 57.861 58.000 -0.094 0.000 1.260 29 F CB 0.668 39.633 39.000 -0.059 0.000 1.095 29 F HN 0.248 nan 8.300 nan 0.000 0.573 30 E N 2.717 123.000 120.200 0.138 0.000 2.366 30 E HA 0.141 4.493 4.350 0.003 0.000 0.266 30 E C -0.940 175.698 176.600 0.062 0.000 1.015 30 E CA -0.417 56.025 56.400 0.071 0.000 0.906 30 E CB 0.680 30.414 29.700 0.057 0.000 0.979 30 E HN 0.373 nan 8.360 nan 0.000 0.443 31 V N 7.474 127.411 119.914 0.039 0.000 2.439 31 V HA -0.039 4.083 4.120 0.003 0.000 0.271 31 V C 1.388 177.506 176.094 0.040 0.000 1.040 31 V CA -0.278 62.044 62.300 0.037 0.000 1.002 31 V CB 0.629 32.493 31.823 0.068 0.000 1.000 31 V HN 0.747 nan 8.190 nan 0.000 0.477 32 I N 4.200 124.784 120.570 0.024 0.000 2.296 32 I HA 0.119 4.291 4.170 0.003 0.000 0.242 32 I C 1.111 177.244 176.117 0.028 0.000 1.087 32 I CA 1.279 62.591 61.300 0.019 0.000 1.393 32 I CB -0.326 37.674 38.000 0.000 0.000 1.093 32 I HN 0.606 nan 8.210 nan 0.000 0.421 33 R N -0.074 120.443 120.500 0.028 0.000 2.774 33 R HA 0.535 4.877 4.340 0.003 0.000 0.272 33 R C -0.687 175.657 176.300 0.073 0.000 1.000 33 R CA -0.663 55.462 56.100 0.042 0.000 0.906 33 R CB 2.329 32.640 30.300 0.018 0.000 1.227 33 R HN -0.009 nan 8.270 nan 0.000 0.468 34 E N 1.807 122.071 120.200 0.106 0.000 2.260 34 E HA 0.271 4.623 4.350 0.003 0.000 0.266 34 E C -1.373 175.307 176.600 0.133 0.000 0.887 34 E CA -0.632 55.865 56.400 0.163 0.000 0.777 34 E CB 1.259 31.111 29.700 0.254 0.000 1.205 34 E HN 0.456 nan 8.360 nan 0.000 0.414 35 N N 3.173 121.938 118.700 0.107 0.000 2.442 35 N HA 0.115 4.857 4.740 0.003 0.000 0.274 35 N C -1.115 174.424 175.510 0.048 0.000 1.002 35 N CA -0.485 52.603 53.050 0.062 0.000 0.910 35 N CB 1.411 39.901 38.487 0.005 0.000 1.244 35 N HN 0.582 nan 8.380 nan 0.000 0.492 36 H N 2.570 121.586 119.070 -0.090 0.000 2.803 36 H HA 0.138 4.696 4.556 0.003 0.000 0.330 36 H C -0.344 174.807 175.328 -0.295 0.000 1.057 36 H CA 0.211 56.024 56.048 -0.392 0.000 1.458 36 H CB 0.859 30.370 29.762 -0.418 0.000 1.470 36 H HN 0.329 nan 8.280 nan 0.000 0.560 37 R N 6.295 126.357 120.500 -0.730 0.000 2.396 37 R HA 0.164 4.506 4.340 0.003 0.000 0.292 37 R C -2.097 173.740 176.300 -0.772 0.000 1.240 37 R CA -1.784 53.978 56.100 -0.563 0.000 1.270 37 R CB 1.132 31.266 30.300 -0.276 0.000 1.108 37 R HN 0.582 nan 8.270 nan 0.000 0.573 38 P HA -0.216 nan 4.420 nan 0.000 0.217 38 P C 1.017 177.981 177.300 -0.562 0.000 1.148 38 P CA 1.225 63.925 63.100 -0.667 0.000 0.828 38 P CB 0.356 31.841 31.700 -0.358 0.000 0.783 39 K N -0.413 119.715 120.400 -0.453 0.000 2.026 39 K HA -0.106 4.216 4.320 0.003 0.000 0.208 39 K C 1.586 177.850 176.600 -0.560 0.000 1.048 39 K CA 1.350 57.394 56.287 -0.405 0.000 0.929 39 K CB -0.022 32.340 32.500 -0.230 0.000 0.713 39 K HN -0.062 nan 8.250 nan 0.000 0.439 40 R N -0.502 119.739 120.500 -0.431 0.000 2.359 40 R HA 0.123 4.465 4.340 0.003 0.000 0.231 40 R C -0.709 175.487 176.300 -0.174 0.000 0.913 40 R CA 0.114 56.062 56.100 -0.253 0.000 1.075 40 R CB -0.289 29.949 30.300 -0.103 0.000 1.087 40 R HN 0.328 nan 8.270 nan 0.000 0.515 41 H N 0.222 119.257 119.070 -0.059 0.000 2.604 41 H HA -0.194 4.365 4.556 0.005 0.000 0.321 41 H C -0.542 174.828 175.328 0.070 0.000 1.132 41 H CA 0.924 56.989 56.048 0.029 0.000 1.129 41 H CB -1.596 28.203 29.762 0.061 0.000 1.526 41 H HN 0.504 nan 8.280 nan 0.000 0.415 42 D N -1.549 118.860 120.400 0.015 0.000 2.677 42 D HA 0.464 5.106 4.640 0.003 0.000 0.298 42 D C -0.925 175.294 176.300 -0.134 0.000 1.250 42 D CA -0.942 53.116 54.000 0.097 0.000 0.888 42 D CB 0.828 41.724 40.800 0.160 0.000 1.397 42 D HN 0.127 nan 8.370 nan 0.000 0.461 43 Y N -0.958 119.312 120.300 -0.050 0.000 2.499 43 Y HA 0.495 5.046 4.550 0.003 0.000 0.347 43 Y C 0.105 175.954 175.900 -0.084 0.000 0.987 43 Y CA -0.992 56.991 58.100 -0.195 0.000 1.044 43 Y CB 2.632 40.566 38.460 -0.876 0.000 1.245 43 Y HN 0.305 nan 8.280 nan 0.000 0.461 44 K N 3.381 123.804 120.400 0.038 0.000 2.450 44 K HA 0.579 4.901 4.320 0.003 0.000 0.257 44 K C -2.153 174.410 176.600 -0.061 0.000 0.953 44 K CA -0.774 55.416 56.287 -0.162 0.000 0.844 44 K CB 1.137 33.482 32.500 -0.257 0.000 1.103 44 K HN 0.639 nan 8.250 nan 0.000 0.429 45 L N 4.379 125.572 121.223 -0.050 0.000 2.325 45 L HA 0.477 4.819 4.340 0.003 0.000 0.281 45 L C -1.544 175.271 176.870 -0.091 0.000 1.004 45 L CA -0.117 54.758 54.840 0.059 0.000 0.823 45 L CB 1.504 43.707 42.059 0.240 0.000 1.236 45 L HN 0.586 nan 8.230 nan 0.000 0.415 46 D N 6.613 126.971 120.400 -0.070 0.000 2.344 46 D HA 0.485 5.127 4.640 0.003 0.000 0.239 46 D C -0.644 175.611 176.300 -0.075 0.000 1.064 46 D CA 0.018 53.954 54.000 -0.107 0.000 0.829 46 D CB 2.140 42.882 40.800 -0.098 0.000 1.129 46 D HN 0.447 nan 8.370 nan 0.000 0.506 47 L N 1.122 122.277 121.223 -0.114 0.000 2.342 47 L HA 0.444 4.786 4.340 0.003 0.000 0.271 47 L C 0.278 177.101 176.870 -0.079 0.000 1.008 47 L CA -1.009 53.774 54.840 -0.095 0.000 0.818 47 L CB 2.325 44.270 42.059 -0.190 0.000 1.296 47 L HN 0.048 nan 8.230 nan 0.000 0.427 48 K N 1.291 121.697 120.400 0.010 0.000 2.227 48 K HA 0.388 4.710 4.320 0.003 0.000 0.280 48 K C -1.217 175.456 176.600 0.122 0.000 1.041 48 K CA -0.359 55.951 56.287 0.039 0.000 0.905 48 K CB 1.282 33.814 32.500 0.054 0.000 1.068 48 K HN 0.630 nan 8.250 nan 0.000 0.470 49 C N 5.519 124.872 119.300 0.089 0.000 2.653 49 C HA 0.613 5.075 4.460 0.003 0.000 0.291 49 C C 0.766 175.846 174.990 0.150 0.000 1.064 49 C CA 0.597 59.736 59.018 0.202 0.000 1.469 49 C CB -1.249 26.610 27.740 0.199 0.000 1.861 49 C HN 1.169 nan 8.230 nan 0.000 0.434 50 G N 5.425 114.305 108.800 0.133 0.000 2.596 50 G HA2 -0.254 3.708 3.960 0.003 0.000 0.295 50 G HA3 -0.254 3.708 3.960 0.003 0.000 0.295 50 G C 0.450 175.379 174.900 0.048 0.000 1.240 50 G CA 0.789 45.942 45.100 0.088 0.000 0.985 50 G HN 0.617 nan 8.290 nan 0.000 0.555 51 D N 0.989 121.407 120.400 0.030 0.000 2.328 51 D HA 0.223 4.865 4.640 0.003 0.000 0.226 51 D C 1.213 177.496 176.300 -0.029 0.000 1.066 51 D CA 1.019 55.019 54.000 0.001 0.000 0.861 51 D CB -0.046 40.755 40.800 0.000 0.000 0.912 51 D HN 0.708 nan 8.370 nan 0.000 0.521 52 I N -2.521 118.040 120.570 -0.015 0.000 2.910 52 I HA 0.453 4.625 4.170 0.003 0.000 0.310 52 I C -0.510 175.576 176.117 -0.051 0.000 1.043 52 I CA -0.871 60.398 61.300 -0.052 0.000 1.053 52 I CB 2.451 40.441 38.000 -0.016 0.000 1.242 52 I HN -0.366 nan 8.210 nan 0.000 0.452 53 E N 4.077 124.235 120.200 -0.070 0.000 2.212 53 E HA 0.565 4.917 4.350 0.003 0.000 0.270 53 E C -1.349 175.235 176.600 -0.027 0.000 0.956 53 E CA -0.899 55.465 56.400 -0.060 0.000 0.825 53 E CB 2.482 32.131 29.700 -0.085 0.000 1.167 53 E HN 0.493 nan 8.360 nan 0.000 0.400 54 L N 1.884 123.042 121.223 -0.108 0.000 2.296 54 L HA 0.396 4.738 4.340 0.003 0.000 0.286 54 L C -0.119 176.661 176.870 -0.149 0.000 1.023 54 L CA -0.421 54.340 54.840 -0.132 0.000 0.812 54 L CB 1.310 43.188 42.059 -0.301 0.000 1.223 54 L HN 0.470 nan 8.230 nan 0.000 0.421 55 E N 3.888 124.034 120.200 -0.089 0.000 2.114 55 E HA 0.484 4.836 4.350 0.003 0.000 0.266 55 E C -1.058 175.417 176.600 -0.209 0.000 0.896 55 E CA -0.422 55.862 56.400 -0.193 0.000 0.750 55 E CB 1.487 31.120 29.700 -0.111 0.000 1.121 55 E HN 0.451 nan 8.360 nan 0.000 0.413 56 I N 4.652 125.052 120.570 -0.283 0.000 2.354 56 I HA 0.324 4.496 4.170 0.003 0.000 0.292 56 I C -0.779 175.273 176.117 -0.108 0.000 0.989 56 I CA -0.617 60.603 61.300 -0.133 0.000 1.188 56 I CB 0.757 38.669 38.000 -0.146 0.000 1.342 56 I HN 0.400 nan 8.210 nan 0.000 0.457 57 F N 3.938 123.983 119.950 0.159 0.000 2.482 57 F HA 0.798 5.327 4.527 0.003 0.000 0.331 57 F C 0.647 176.602 175.800 0.259 0.000 1.115 57 F CA -0.426 57.689 58.000 0.192 0.000 0.955 57 F CB 2.175 41.245 39.000 0.117 0.000 1.136 57 F HN 0.487 nan 8.300 nan 0.000 0.452 58 G N 1.924 111.021 108.800 0.495 0.000 2.506 58 G HA2 0.379 4.341 3.960 0.003 0.000 0.292 58 G HA3 0.379 4.341 3.960 0.003 0.000 0.292 58 G C -2.414 172.751 174.900 0.441 0.000 1.425 58 G CA -0.768 44.617 45.100 0.475 0.000 0.788 58 G HN 0.470 nan 8.290 nan 0.000 0.490 59 N N -0.630 118.345 118.700 0.459 0.000 2.312 59 N HA 0.515 5.257 4.740 0.003 0.000 0.296 59 N C -0.695 175.086 175.510 0.452 0.000 1.193 59 N CA -0.673 52.671 53.050 0.491 0.000 0.773 59 N CB 2.015 40.792 38.487 0.484 0.000 1.435 59 N HN 0.453 nan 8.380 nan 0.000 0.484 60 K N 1.671 122.240 120.400 0.283 0.000 2.218 60 K HA 0.231 4.553 4.320 0.003 0.000 0.276 60 K C 0.833 177.354 176.600 -0.132 0.000 1.022 60 K CA -0.542 55.786 56.287 0.069 0.000 0.946 60 K CB 1.133 33.613 32.500 -0.033 0.000 1.000 60 K HN 0.339 nan 8.250 nan 0.000 0.468 61 L N 2.102 123.105 121.223 -0.366 0.000 2.083 61 L HA -0.174 4.168 4.340 0.003 0.000 0.209 61 L C 2.199 178.851 176.870 -0.363 0.000 1.083 61 L CA 1.895 56.299 54.840 -0.727 0.000 0.752 61 L CB -0.729 41.067 42.059 -0.439 0.000 0.899 61 L HN 0.882 nan 8.230 nan 0.000 0.433 62 T N -3.917 110.536 114.554 -0.167 0.000 3.163 62 T HA -0.066 4.286 4.350 0.003 0.000 0.260 62 T C 0.683 175.379 174.700 -0.006 0.000 1.156 62 T CA -0.058 62.000 62.100 -0.069 0.000 1.072 62 T CB -0.684 68.155 68.868 -0.048 0.000 0.937 62 T HN 0.230 nan 8.240 nan 0.000 0.528 63 D N 1.714 122.134 120.400 0.033 0.000 2.372 63 D HA 0.189 4.831 4.640 0.003 0.000 0.243 63 D C 1.459 177.830 176.300 0.118 0.000 1.121 63 D CA 0.396 54.469 54.000 0.122 0.000 0.898 63 D CB 1.186 42.129 40.800 0.239 0.000 1.202 63 D HN 0.191 nan 8.370 nan 0.000 0.428 64 S N 2.185 117.944 115.700 0.097 0.000 2.474 64 S HA -0.123 4.349 4.470 0.003 0.000 0.235 64 S C 0.862 175.490 174.600 0.048 0.000 0.997 64 S CA 0.457 58.696 58.200 0.065 0.000 0.949 64 S CB -0.089 63.140 63.200 0.048 0.000 0.766 64 S HN 0.483 nan 8.310 nan 0.000 0.517 65 N N 0.438 119.173 118.700 0.059 0.000 2.480 65 N HA 0.291 5.033 4.740 0.003 0.000 0.281 65 N C -1.371 174.175 175.510 0.059 0.000 1.381 65 N CA -0.486 52.541 53.050 -0.039 0.000 0.903 65 N CB 0.318 38.592 38.487 -0.356 0.000 1.274 65 N HN 0.482 nan 8.380 nan 0.000 0.505 66 Y N 0.709 121.020 120.300 0.019 0.000 2.436 66 Y HA 0.301 4.852 4.550 0.002 0.000 0.343 66 Y C -0.456 175.468 175.900 0.039 0.000 1.008 66 Y CA -0.847 57.286 58.100 0.055 0.000 1.241 66 Y CB 0.293 38.792 38.460 0.065 0.000 1.153 66 Y HN 0.128 nan 8.280 nan 0.000 0.521 67 C N 6.963 125.978 119.300 -0.475 0.000 2.271 67 C HA 0.703 5.165 4.460 0.003 0.000 0.323 67 C C 0.384 174.978 174.990 -0.660 0.000 1.245 67 C CA -1.196 57.555 59.018 -0.444 0.000 1.548 67 C CB -0.766 26.855 27.740 -0.198 0.000 2.214 67 C HN 1.029 nan 8.230 nan 0.000 0.477 68 A N 5.707 128.147 122.820 -0.634 0.000 2.546 68 A HA 0.457 4.779 4.320 0.003 0.000 0.243 68 A C -1.815 175.693 177.584 -0.128 0.000 1.063 68 A CA -0.293 51.553 52.037 -0.318 0.000 0.757 68 A CB -0.345 18.654 19.000 -0.002 0.000 0.991 68 A HN 0.737 nan 8.150 nan 0.000 0.503 69 P HA 0.380 nan 4.420 nan 0.000 0.272 69 P C -2.421 174.887 177.300 0.014 0.000 1.230 69 P CA -1.035 62.061 63.100 -0.008 0.000 0.788 69 P CB -0.481 31.239 31.700 0.034 0.000 0.949 70 P HA 0.108 nan 4.420 nan 0.000 0.269 70 P C -0.209 177.112 177.300 0.036 0.000 1.217 70 P CA 0.050 63.163 63.100 0.021 0.000 0.783 70 P CB 0.406 32.114 31.700 0.015 0.000 0.898 71 E N 0.697 120.919 120.200 0.037 0.000 2.390 71 E HA 0.086 4.439 4.350 0.003 0.000 0.261 71 E C 0.410 177.037 176.600 0.045 0.000 1.076 71 E CA -0.509 55.917 56.400 0.044 0.000 0.905 71 E CB 0.612 30.336 29.700 0.039 0.000 0.984 71 E HN 0.299 nan 8.360 nan 0.000 0.427 72 R N 2.213 122.746 120.500 0.053 0.000 2.585 72 R HA 0.023 4.365 4.340 0.003 0.000 0.275 72 R C -0.310 176.022 176.300 0.054 0.000 1.018 72 R CA -0.027 56.108 56.100 0.058 0.000 1.072 72 R CB 0.246 30.590 30.300 0.073 0.000 0.953 72 R HN 0.438 nan 8.270 nan 0.000 0.419 73 I N 3.902 124.502 120.570 0.050 0.000 2.396 73 I HA 0.006 4.178 4.170 0.003 0.000 0.289 73 I C 0.590 176.749 176.117 0.069 0.000 1.056 73 I CA 0.294 61.625 61.300 0.051 0.000 1.365 73 I CB 1.625 39.643 38.000 0.031 0.000 1.407 73 I HN 0.745 nan 8.210 nan 0.000 0.509 74 S N 5.293 121.051 115.700 0.098 0.000 2.619 74 S HA 0.164 4.636 4.470 0.003 0.000 0.238 74 S C -0.303 174.448 174.600 0.253 0.000 1.068 74 S CA -0.224 58.060 58.200 0.140 0.000 0.926 74 S CB 0.736 64.000 63.200 0.106 0.000 0.864 74 S HN 0.695 nan 8.310 nan 0.000 0.493 75 W N 2.848 124.138 121.300 -0.017 0.000 3.256 75 W HA 0.332 4.993 4.660 0.002 0.000 0.324 75 W C -2.520 173.992 176.519 -0.012 0.000 1.196 75 W CA -1.281 56.053 57.345 -0.018 0.000 1.206 75 W CB 1.512 30.955 29.460 -0.028 0.000 1.385 75 W HN -0.038 nan 8.180 nan 0.000 0.522 76 P HA 0.052 nan 4.420 nan 0.000 0.225 76 P C -0.114 176.702 177.300 -0.807 0.000 1.156 76 P CA 0.961 63.240 63.100 -1.369 0.000 0.787 76 P CB 0.754 31.905 31.700 -0.916 0.000 0.802 77 R N 0.208 120.492 120.500 -0.359 0.000 2.575 77 R HA 0.320 4.662 4.340 0.003 0.000 0.293 77 R C -0.303 175.949 176.300 -0.079 0.000 0.983 77 R CA -0.619 55.362 56.100 -0.198 0.000 0.887 77 R CB 2.009 32.211 30.300 -0.163 0.000 1.184 77 R HN 0.037 nan 8.270 nan 0.000 0.445 78 E N 1.201 121.385 120.200 -0.026 0.000 2.404 78 E HA 0.187 4.539 4.350 0.003 0.000 0.261 78 E C -0.095 176.502 176.600 -0.004 0.000 1.074 78 E CA -0.172 56.235 56.400 0.011 0.000 0.917 78 E CB 0.743 30.469 29.700 0.042 0.000 0.965 78 E HN 0.555 nan 8.360 nan 0.000 0.433 79 A N 1.642 124.465 122.820 0.005 0.000 2.313 79 A HA 0.157 4.479 4.320 0.003 0.000 0.261 79 A C -0.086 177.497 177.584 -0.003 0.000 1.090 79 A CA -0.717 51.318 52.037 -0.003 0.000 0.807 79 A CB 0.402 19.403 19.000 0.003 0.000 1.055 79 A HN 0.785 nan 8.150 nan 0.000 0.492 80 C N 0.327 119.621 119.300 -0.009 0.000 2.641 80 C HA 0.535 4.997 4.460 0.003 0.000 0.412 80 C C 1.309 176.295 174.990 -0.008 0.000 1.312 80 C CA 1.041 60.053 59.018 -0.010 0.000 1.838 80 C CB -1.118 26.614 27.740 -0.014 0.000 2.682 80 C HN 1.811 nan 8.230 nan 0.000 0.627 81 G N 1.948 110.741 108.800 -0.012 0.000 2.352 81 G HA2 -0.017 3.945 3.960 0.003 0.000 0.324 81 G HA3 -0.017 3.945 3.960 0.003 0.000 0.324 81 G C -0.987 173.903 174.900 -0.016 0.000 1.249 81 G CA -1.006 44.087 45.100 -0.013 0.000 1.053 81 G HN 0.768 nan 8.290 nan 0.000 0.492 82 L N 0.949 122.164 121.223 -0.013 0.000 2.499 82 L HA 0.352 4.694 4.340 0.003 0.000 0.273 82 L C 1.964 178.830 176.870 -0.006 0.000 1.195 82 L CA 0.190 55.018 54.840 -0.021 0.000 0.882 82 L CB 0.806 42.858 42.059 -0.011 0.000 1.133 82 L HN 0.762 nan 8.230 nan 0.000 0.483 83 R N 2.295 122.773 120.500 -0.036 0.000 2.064 83 R HA 0.175 4.517 4.340 0.003 0.000 0.210 83 R C 0.185 176.538 176.300 0.088 0.000 1.221 83 R CA 0.129 56.231 56.100 0.004 0.000 1.055 83 R CB 0.480 30.748 30.300 -0.052 0.000 0.946 83 R HN 0.864 nan 8.270 nan 0.000 0.459 84 H N -1.394 117.708 119.070 0.053 0.000 2.990 84 H HA 0.411 4.969 4.556 0.003 0.000 0.336 84 H C -1.993 173.329 175.328 -0.011 0.000 1.306 84 H CA -0.990 55.093 56.048 0.057 0.000 1.118 84 H CB 1.293 31.143 29.762 0.148 0.000 1.856 84 H HN 0.106 nan 8.280 nan 0.000 0.538 85 L N 1.523 122.849 121.223 0.172 0.000 2.410 85 L HA 0.744 5.086 4.340 0.003 0.000 0.270 85 L C -1.262 175.442 176.870 -0.276 0.000 0.983 85 L CA -0.291 54.489 54.840 -0.101 0.000 0.822 85 L CB 1.674 43.617 42.059 -0.193 0.000 1.285 85 L HN 0.925 nan 8.230 nan 0.000 0.409 86 A N 4.246 126.877 122.820 -0.315 0.000 2.331 86 A HA 0.792 5.114 4.320 0.003 0.000 0.320 86 A C -1.363 175.997 177.584 -0.373 0.000 1.138 86 A CA -0.341 51.520 52.037 -0.293 0.000 0.790 86 A CB 0.431 19.370 19.000 -0.103 0.000 1.206 86 A HN 0.509 nan 8.150 nan 0.000 0.470 87 F N 0.848 120.876 119.950 0.130 0.000 2.399 87 F HA 0.408 4.937 4.527 0.003 0.000 0.334 87 F C 0.019 175.918 175.800 0.164 0.000 1.097 87 F CA -0.396 57.708 58.000 0.174 0.000 1.076 87 F CB 1.096 40.226 39.000 0.216 0.000 1.162 87 F HN 0.605 nan 8.300 nan 0.000 0.495 88 Y N 3.976 124.428 120.300 0.253 0.000 2.336 88 Y HA 0.544 5.096 4.550 0.003 0.000 0.335 88 Y C -0.577 175.411 175.900 0.147 0.000 1.046 88 Y CA -0.938 57.262 58.100 0.167 0.000 1.198 88 Y CB 0.629 39.155 38.460 0.111 0.000 1.182 88 Y HN 0.427 nan 8.280 nan 0.000 0.502 89 V N 2.913 122.441 119.914 -0.644 0.000 3.040 89 V HA 0.467 4.589 4.120 0.003 0.000 0.312 89 V C 0.457 176.146 176.094 -0.675 0.000 1.115 89 V CA -0.833 61.177 62.300 -0.483 0.000 0.998 89 V CB 2.152 33.844 31.823 -0.218 0.000 1.042 89 V HN 0.852 nan 8.190 nan 0.000 0.433 90 E N 0.681 120.679 120.200 -0.336 0.000 2.106 90 E HA -0.054 4.298 4.350 0.003 0.000 0.192 90 E C -0.089 176.415 176.600 -0.160 0.000 0.984 90 E CA 1.454 57.741 56.400 -0.190 0.000 0.806 90 E CB 0.260 29.927 29.700 -0.055 0.000 0.750 90 E HN 0.833 nan 8.360 nan 0.000 0.458 91 D N -0.125 120.182 120.400 -0.156 0.000 2.476 91 D HA 0.108 4.750 4.640 0.003 0.000 0.251 91 D C 0.520 176.737 176.300 -0.138 0.000 1.291 91 D CA -0.238 53.689 54.000 -0.122 0.000 0.939 91 D CB 1.951 42.698 40.800 -0.089 0.000 1.221 91 D HN -0.258 nan 8.370 nan 0.000 0.567 92 V N 3.529 123.354 119.914 -0.148 0.000 2.453 92 V HA -0.155 3.967 4.120 0.003 0.000 0.247 92 V C 2.269 178.282 176.094 -0.136 0.000 1.048 92 V CA 1.642 63.849 62.300 -0.154 0.000 1.049 92 V CB -0.124 31.587 31.823 -0.186 0.000 0.672 92 V HN 0.527 nan 8.190 nan 0.000 0.457 93 E N 0.735 120.864 120.200 -0.119 0.000 2.051 93 E HA -0.176 4.176 4.350 0.003 0.000 0.192 93 E C 2.163 178.704 176.600 -0.098 0.000 0.991 93 E CA 1.652 57.992 56.400 -0.099 0.000 0.799 93 E CB -0.441 29.213 29.700 -0.077 0.000 0.748 93 E HN 0.508 nan 8.360 nan 0.000 0.449 94 A N -0.151 122.611 122.820 -0.096 0.000 1.902 94 A HA -0.167 4.155 4.320 0.003 0.000 0.217 94 A C 2.417 179.928 177.584 -0.122 0.000 1.181 94 A CA 1.920 53.898 52.037 -0.097 0.000 0.623 94 A CB -0.713 18.235 19.000 -0.087 0.000 0.818 94 A HN 0.287 nan 8.150 nan 0.000 0.443 95 S N -1.033 114.582 115.700 -0.140 0.000 2.383 95 S HA -0.133 4.339 4.470 0.003 0.000 0.227 95 S C 2.058 176.535 174.600 -0.204 0.000 1.026 95 S CA 1.271 59.365 58.200 -0.176 0.000 0.981 95 S CB -0.301 62.794 63.200 -0.175 0.000 0.818 95 S HN 0.667 nan 8.310 nan 0.000 0.472 96 R N 1.132 121.528 120.500 -0.174 0.000 2.091 96 R HA -0.111 4.231 4.340 0.003 0.000 0.238 96 R C 2.275 178.485 176.300 -0.149 0.000 1.136 96 R CA 1.319 57.318 56.100 -0.169 0.000 0.959 96 R CB -0.173 30.055 30.300 -0.121 0.000 0.856 96 R HN 0.282 nan 8.270 nan 0.000 0.437 97 Q N 0.621 120.347 119.800 -0.123 0.000 2.096 97 Q HA -0.192 4.150 4.340 0.003 0.000 0.204 97 Q C 1.907 177.835 176.000 -0.121 0.000 0.982 97 Q CA 1.750 57.491 55.803 -0.105 0.000 0.850 97 Q CB -0.160 28.527 28.738 -0.085 0.000 0.901 97 Q HN 0.578 nan 8.270 nan 0.000 0.422 98 E N 0.550 120.662 120.200 -0.147 0.000 2.058 98 E HA -0.153 4.199 4.350 0.003 0.000 0.194 98 E C 2.308 178.792 176.600 -0.193 0.000 0.997 98 E CA 0.805 57.106 56.400 -0.164 0.000 0.801 98 E CB -0.251 29.337 29.700 -0.187 0.000 0.746 98 E HN 0.309 nan 8.360 nan 0.000 0.450 99 L N 0.750 121.825 121.223 -0.247 0.000 2.012 99 L HA -0.203 4.139 4.340 0.003 0.000 0.210 99 L C 2.631 179.397 176.870 -0.174 0.000 1.073 99 L CA 1.061 55.730 54.840 -0.284 0.000 0.748 99 L CB -0.445 41.355 42.059 -0.432 0.000 0.891 99 L HN 0.128 nan 8.230 nan 0.000 0.431 100 I N -0.060 120.429 120.570 -0.135 0.000 2.286 100 I HA -0.280 3.892 4.170 0.003 0.000 0.248 100 I C 2.714 178.790 176.117 -0.069 0.000 1.115 100 I CA 1.135 62.387 61.300 -0.079 0.000 1.392 100 I CB -0.365 37.596 38.000 -0.064 0.000 1.065 100 I HN 0.212 nan 8.210 nan 0.000 0.418 101 A N 0.411 123.181 122.820 -0.084 0.000 2.015 101 A HA -0.070 4.252 4.320 0.003 0.000 0.219 101 A C 2.141 179.684 177.584 -0.069 0.000 1.163 101 A CA 1.103 53.097 52.037 -0.071 0.000 0.646 101 A CB -0.584 18.370 19.000 -0.078 0.000 0.806 101 A HN 0.430 nan 8.150 nan 0.000 0.448 102 L N -1.504 119.666 121.223 -0.089 0.000 2.599 102 L HA 0.193 4.535 4.340 0.003 0.000 0.230 102 L C 1.684 178.526 176.870 -0.046 0.000 1.141 102 L CA 0.589 55.380 54.840 -0.083 0.000 0.877 102 L CB -0.069 41.911 42.059 -0.132 0.000 1.009 102 L HN 0.564 nan 8.230 nan 0.000 0.447 103 G N 0.470 109.249 108.800 -0.034 0.000 2.176 103 G HA2 -0.249 3.713 3.960 0.003 0.000 0.232 103 G HA3 -0.249 3.713 3.960 0.003 0.000 0.232 103 G C 0.220 175.136 174.900 0.026 0.000 0.986 103 G CA -0.418 44.681 45.100 -0.002 0.000 0.643 103 G HN 0.235 nan 8.290 nan 0.000 0.522 104 I N 1.579 122.157 120.570 0.013 0.000 2.371 104 I HA 0.282 4.454 4.170 0.003 0.000 0.290 104 I C 1.127 177.288 176.117 0.072 0.000 1.028 104 I CA -0.769 60.577 61.300 0.077 0.000 1.345 104 I CB 0.984 39.009 38.000 0.042 0.000 1.407 104 I HN 0.034 nan 8.210 nan 0.000 0.501 105 R N 6.265 126.849 120.500 0.140 0.000 2.347 105 R HA 0.420 4.762 4.340 0.003 0.000 0.304 105 R C -1.425 174.996 176.300 0.201 0.000 1.072 105 R CA -0.160 56.025 56.100 0.140 0.000 0.980 105 R CB 0.791 31.180 30.300 0.149 0.000 0.986 105 R HN 0.431 nan 8.270 nan 0.000 0.448 106 V N 4.581 124.575 119.914 0.133 0.000 2.588 106 V HA 0.243 4.365 4.120 0.003 0.000 0.304 106 V C 0.000 176.176 176.094 0.135 0.000 1.042 106 V CA -0.976 61.413 62.300 0.149 0.000 0.877 106 V CB 1.918 33.752 31.823 0.018 0.000 0.996 106 V HN 0.784 nan 8.190 nan 0.000 0.425 107 E N 2.155 122.468 120.200 0.188 0.000 2.428 107 E HA 0.186 4.538 4.350 0.003 0.000 0.257 107 E C -0.234 176.415 176.600 0.081 0.000 1.197 107 E CA -0.298 56.192 56.400 0.151 0.000 0.974 107 E CB 0.940 30.766 29.700 0.210 0.000 0.976 107 E HN 0.664 nan 8.360 nan 0.000 0.463 108 E N 0.307 120.542 120.200 0.058 0.000 2.390 108 E HA 0.078 4.430 4.350 0.003 0.000 0.261 108 E C -0.591 176.005 176.600 -0.007 0.000 1.076 108 E CA -0.463 55.948 56.400 0.019 0.000 0.905 108 E CB 0.803 30.515 29.700 0.020 0.000 0.984 108 E HN 0.126 nan 8.360 nan 0.000 0.427 109 V N 3.230 123.108 119.914 -0.061 0.000 2.694 109 V HA -0.019 4.103 4.120 0.003 0.000 0.306 109 V C 0.676 176.667 176.094 -0.170 0.000 1.054 109 V CA 0.654 62.862 62.300 -0.153 0.000 1.161 109 V CB -0.314 31.381 31.823 -0.214 0.000 0.916 109 V HN 0.680 nan 8.190 nan 0.000 0.490 110 R N 3.511 123.869 120.500 -0.237 0.000 2.987 110 R HA 0.627 4.969 4.340 0.003 0.000 0.248 110 R C -1.835 174.216 176.300 -0.416 0.000 1.264 110 R CA -0.975 55.009 56.100 -0.193 0.000 1.026 110 R CB 1.465 31.765 30.300 0.001 0.000 1.286 110 R HN 0.414 nan 8.270 nan 0.000 0.483 111 Y N -0.233 120.041 120.300 -0.044 0.000 2.364 111 Y HA 0.193 4.745 4.550 0.004 0.000 0.340 111 Y C 0.020 175.884 175.900 -0.061 0.000 0.975 111 Y CA -0.802 57.258 58.100 -0.066 0.000 1.089 111 Y CB 1.579 40.008 38.460 -0.052 0.000 1.192 111 Y HN 0.567 nan 8.280 nan 0.000 0.454 112 D N 2.569 123.000 120.400 0.052 0.000 2.531 112 D HA -0.117 4.525 4.640 0.003 0.000 0.239 112 D C 0.425 176.712 176.300 -0.022 0.000 1.144 112 D CA 0.696 54.733 54.000 0.062 0.000 0.869 112 D CB 0.856 41.750 40.800 0.157 0.000 1.160 112 D HN 0.678 nan 8.370 nan 0.000 0.484 113 D N 2.898 123.172 120.400 -0.210 0.000 2.264 113 D HA -0.171 4.471 4.640 0.003 0.000 0.208 113 D C 0.916 176.850 176.300 -0.610 0.000 0.966 113 D CA 1.086 54.788 54.000 -0.497 0.000 0.864 113 D CB 0.128 40.458 40.800 -0.785 0.000 0.933 113 D HN 0.573 nan 8.370 nan 0.000 0.499 114 Y N -0.793 119.566 120.300 0.098 0.000 2.498 114 Y HA 0.099 4.651 4.550 0.003 0.000 0.259 114 Y C 2.220 178.170 175.900 0.082 0.000 1.086 114 Y CA 0.562 58.710 58.100 0.080 0.000 1.287 114 Y CB 0.091 38.595 38.460 0.073 0.000 1.146 114 Y HN -0.026 nan 8.280 nan 0.000 0.523 115 T N -5.593 109.068 114.554 0.179 0.000 2.959 115 T HA 0.386 4.738 4.350 0.003 0.000 0.254 115 T C 1.809 176.582 174.700 0.123 0.000 1.003 115 T CA 0.468 62.663 62.100 0.158 0.000 0.950 115 T CB 0.180 69.163 68.868 0.192 0.000 1.090 115 T HN 0.306 nan 8.240 nan 0.000 0.503 116 G N 2.218 111.082 108.800 0.107 0.000 2.168 116 G HA2 -0.252 3.710 3.960 0.003 0.000 0.263 116 G HA3 -0.252 3.710 3.960 0.003 0.000 0.263 116 G C 0.062 175.080 174.900 0.197 0.000 0.977 116 G CA 0.190 45.361 45.100 0.118 0.000 0.659 116 G HN 0.590 nan 8.290 nan 0.000 0.533 117 K N 0.848 121.330 120.400 0.137 0.000 2.326 117 K HA 0.282 4.604 4.320 0.003 0.000 0.275 117 K C 0.994 177.518 176.600 -0.127 0.000 1.018 117 K CA -0.111 56.207 56.287 0.052 0.000 0.962 117 K CB 0.705 33.252 32.500 0.080 0.000 0.953 117 K HN 0.395 nan 8.250 nan 0.000 0.475 118 K N 2.531 122.801 120.400 -0.216 0.000 2.355 118 K HA 0.183 4.505 4.320 0.003 0.000 0.270 118 K C 0.495 176.782 176.600 -0.522 0.000 1.003 118 K CA 0.295 56.289 56.287 -0.487 0.000 0.957 118 K CB 0.416 32.673 32.500 -0.405 0.000 0.939 118 K HN 0.592 nan 8.250 nan 0.000 0.482 119 M N -1.015 118.295 119.600 -0.482 0.000 2.682 119 M HA 0.709 5.191 4.480 0.003 0.000 0.272 119 M C -1.921 174.209 176.300 -0.284 0.000 1.232 119 M CA -1.089 53.961 55.300 -0.418 0.000 0.849 119 M CB 2.363 34.686 32.600 -0.461 0.000 1.695 119 M HN 0.531 nan 8.290 nan 0.000 0.481 120 A N 1.241 123.919 122.820 -0.237 0.000 2.547 120 A HA 0.837 5.159 4.320 0.003 0.000 0.297 120 A C -2.111 175.394 177.584 -0.132 0.000 1.056 120 A CA -0.506 51.458 52.037 -0.121 0.000 0.688 120 A CB 1.397 20.360 19.000 -0.061 0.000 1.282 120 A HN 0.702 nan 8.150 nan 0.000 0.400 121 F N 1.570 121.515 119.950 -0.008 0.000 2.385 121 F HA 0.706 5.235 4.527 0.004 0.000 0.336 121 F C 0.271 176.052 175.800 -0.032 0.000 1.100 121 F CA 0.122 58.052 58.000 -0.117 0.000 1.116 121 F CB 1.232 40.103 39.000 -0.215 0.000 1.166 121 F HN 0.624 nan 8.300 nan 0.000 0.511 122 F N 0.234 120.051 119.950 -0.221 0.000 2.790 122 F HA 0.861 5.390 4.527 0.003 0.000 0.337 122 F C -2.011 173.356 175.800 -0.722 0.000 1.163 122 F CA -1.711 56.133 58.000 -0.260 0.000 0.997 122 F CB 1.591 40.603 39.000 0.021 0.000 1.437 122 F HN 0.153 nan 8.300 nan 0.000 0.512 123 F N 0.490 120.577 119.950 0.228 0.000 2.591 123 F HA 0.332 4.862 4.527 0.004 0.000 0.309 123 F C -0.372 175.400 175.800 -0.046 0.000 1.098 123 F CA -0.952 57.068 58.000 0.034 0.000 0.937 123 F CB 1.529 40.547 39.000 0.030 0.000 1.250 123 F HN 0.672 nan 8.300 nan 0.000 0.447 124 D N 2.227 122.582 120.400 -0.075 0.000 2.414 124 D HA 0.209 4.851 4.640 0.003 0.000 0.251 124 D C -2.115 173.926 176.300 -0.433 0.000 1.252 124 D CA -1.862 51.736 54.000 -0.670 0.000 0.999 124 D CB 0.561 41.116 40.800 -0.409 0.000 1.093 124 D HN 0.170 nan 8.370 nan 0.000 0.515 125 P HA -0.021 nan 4.420 nan 0.000 0.225 125 P C 0.105 177.361 177.300 -0.072 0.000 1.148 125 P CA 1.016 63.981 63.100 -0.226 0.000 0.779 125 P CB 0.178 31.775 31.700 -0.171 0.000 0.780 126 D N -1.963 118.418 120.400 -0.031 0.000 2.402 126 D HA 0.179 4.821 4.640 0.003 0.000 0.216 126 D C 1.241 177.570 176.300 0.048 0.000 1.128 126 D CA 0.310 54.330 54.000 0.032 0.000 0.833 126 D CB 0.109 40.954 40.800 0.075 0.000 0.971 126 D HN 0.069 nan 8.370 nan 0.000 0.503 127 G N 1.776 110.609 108.800 0.055 0.000 2.143 127 G HA2 -0.282 3.680 3.960 0.003 0.000 0.248 127 G HA3 -0.282 3.680 3.960 0.003 0.000 0.248 127 G C 0.201 175.243 174.900 0.238 0.000 0.991 127 G CA -0.039 45.127 45.100 0.109 0.000 0.689 127 G HN 0.318 nan 8.290 nan 0.000 0.522 128 L N 1.886 123.228 121.223 0.199 0.000 2.500 128 L HA 0.542 4.884 4.340 0.003 0.000 0.272 128 L C -1.860 175.138 176.870 0.213 0.000 1.149 128 L CA -2.124 52.838 54.840 0.203 0.000 0.897 128 L CB 0.251 42.419 42.059 0.182 0.000 1.178 128 L HN -0.056 nan 8.230 nan 0.000 0.473 129 P HA 0.251 nan 4.420 nan 0.000 0.276 129 P C -1.035 176.219 177.300 -0.078 0.000 1.243 129 P CA 0.116 63.200 63.100 -0.026 0.000 0.768 129 P CB 0.677 32.420 31.700 0.071 0.000 0.856 130 L N 2.487 123.466 121.223 -0.406 0.000 2.354 130 L HA 0.583 4.925 4.340 0.003 0.000 0.269 130 L C 0.319 176.850 176.870 -0.566 0.000 1.005 130 L CA -0.685 53.860 54.840 -0.491 0.000 0.819 130 L CB 2.345 43.905 42.059 -0.831 0.000 1.311 130 L HN 0.308 nan 8.230 nan 0.000 0.423 131 E N 2.099 122.079 120.200 -0.366 0.000 2.272 131 E HA 0.534 4.886 4.350 0.003 0.000 0.269 131 E C -1.685 174.929 176.600 0.023 0.000 0.877 131 E CA -0.682 55.451 56.400 -0.444 0.000 0.755 131 E CB 2.123 31.346 29.700 -0.795 0.000 1.192 131 E HN 0.452 nan 8.360 nan 0.000 0.422 132 L N 3.826 125.095 121.223 0.077 0.000 2.307 132 L HA 0.463 4.805 4.340 0.003 0.000 0.282 132 L C -0.132 176.736 176.870 -0.005 0.000 1.051 132 L CA -0.637 54.269 54.840 0.111 0.000 0.804 132 L CB 1.139 43.228 42.059 0.050 0.000 1.197 132 L HN 0.464 nan 8.230 nan 0.000 0.431 133 H N 3.094 122.117 119.070 -0.078 0.000 2.947 133 H HA 0.321 4.879 4.556 0.003 0.000 0.354 133 H C -0.983 174.265 175.328 -0.132 0.000 1.085 133 H CA -0.530 55.464 56.048 -0.089 0.000 1.253 133 H CB 2.166 31.908 29.762 -0.033 0.000 1.757 133 H HN 0.613 nan 8.280 nan 0.000 0.523 134 E N 0.000 120.145 120.200 -0.092 0.000 2.725 134 E HA 0.000 4.352 4.350 0.003 0.000 0.291 134 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 134 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440