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 2e50_1_Q DATA FIRST_RESID 24 DATA SEQUENCE SEKEQQEAIE HIDEVQNEID RLNEQASEEI LKVEQKYNKL RQPFFQKRSE DATA SEQUENCE LIAKIPNFWV TTFVNHPQVS ALLGEEDEEA MHYLTRVEVT EFEDIKSGYR DATA SEQUENCE IDFYFDENPY FENKVLSKEF HXXXXXXXSS KSTEIKWXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXFFTWF TXXXXXXADE LGEVIKDDIW PNPLQYYLVP 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.605 174.600 0.009 0.000 1.055 24 S CA 0.000 58.205 58.200 0.008 0.000 1.107 24 S CB 0.000 63.204 63.200 0.007 0.000 0.593 25 E N 1.425 121.630 120.200 0.008 0.000 2.427 25 E HA 0.060 4.409 4.350 -0.001 0.000 0.196 25 E C 1.683 178.288 176.600 0.009 0.000 1.028 25 E CA 0.651 57.055 56.400 0.008 0.000 0.864 25 E CB 0.090 29.794 29.700 0.006 0.000 0.813 25 E HN 0.462 nan 8.360 nan 0.000 0.514 26 K N 1.575 121.981 120.400 0.009 0.000 2.242 26 K HA -0.089 4.231 4.320 -0.001 0.000 0.200 26 K C 1.937 178.545 176.600 0.013 0.000 1.050 26 K CA 0.795 57.088 56.287 0.010 0.000 0.981 26 K CB 0.274 32.778 32.500 0.008 0.000 0.795 26 K HN 0.087 nan 8.250 nan 0.000 0.477 27 E N 0.859 121.068 120.200 0.014 0.000 2.481 27 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 27 E C 1.768 178.382 176.600 0.023 0.000 1.047 27 E CA 0.438 56.850 56.400 0.019 0.000 0.867 27 E CB 0.085 29.795 29.700 0.017 0.000 0.858 27 E HN 0.489 nan 8.360 nan 0.000 0.513 28 Q N 0.253 120.064 119.800 0.018 0.000 2.302 28 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 28 Q C 2.269 178.281 176.000 0.021 0.000 0.936 28 Q CA 0.410 56.224 55.803 0.018 0.000 0.886 28 Q CB -0.065 28.681 28.738 0.012 0.000 0.986 28 Q HN 0.153 nan 8.270 nan 0.000 0.487 29 Q N 1.074 120.885 119.800 0.019 0.000 2.124 29 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 29 Q C 1.436 177.453 176.000 0.028 0.000 0.977 29 Q CA 1.833 57.648 55.803 0.020 0.000 0.850 29 Q CB 0.129 28.876 28.738 0.015 0.000 0.901 29 Q HN 0.621 nan 8.270 nan 0.000 0.429 30 E N -0.485 119.734 120.200 0.032 0.000 2.107 30 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 30 E C 1.858 178.507 176.600 0.081 0.000 0.982 30 E CA 0.734 57.160 56.400 0.044 0.000 0.809 30 E CB -0.019 29.701 29.700 0.034 0.000 0.756 30 E HN 0.393 nan 8.360 nan 0.000 0.459 31 A N 0.998 123.861 122.820 0.071 0.000 1.933 31 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 31 A C 2.144 179.765 177.584 0.062 0.000 1.175 31 A CA 1.091 53.172 52.037 0.073 0.000 0.628 31 A CB -0.342 18.678 19.000 0.034 0.000 0.814 31 A HN 0.263 nan 8.150 nan 0.000 0.444 32 I N 0.733 121.331 120.570 0.046 0.000 2.406 32 I HA -0.153 4.016 4.170 -0.001 0.000 0.249 32 I C 2.253 178.399 176.117 0.049 0.000 1.122 32 I CA 1.774 63.094 61.300 0.035 0.000 1.431 32 I CB -0.418 37.596 38.000 0.022 0.000 1.087 32 I HN 0.582 nan 8.210 nan 0.000 0.424 33 E N -1.072 119.164 120.200 0.060 0.000 2.106 33 E HA -0.300 4.050 4.350 -0.001 0.000 0.192 33 E C 2.070 178.738 176.600 0.113 0.000 0.984 33 E CA 1.563 58.001 56.400 0.063 0.000 0.806 33 E CB -0.869 28.856 29.700 0.041 0.000 0.750 33 E HN 0.687 nan 8.360 nan 0.000 0.458 34 H N 0.829 119.901 119.070 0.004 0.000 2.389 34 H HA -0.026 4.529 4.556 -0.001 0.000 0.299 34 H C 2.148 177.478 175.328 0.004 0.000 1.081 34 H CA 1.014 57.064 56.048 0.004 0.000 1.345 34 H CB 0.139 29.903 29.762 0.004 0.000 1.393 34 H HN 0.116 nan 8.280 nan 0.000 0.520 35 I N 0.471 121.072 120.570 0.052 0.000 2.226 35 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 35 I C 2.254 178.383 176.117 0.020 0.000 1.100 35 I CA 1.751 63.041 61.300 -0.017 0.000 1.374 35 I CB -0.237 37.753 38.000 -0.017 0.000 1.057 35 I HN 0.378 nan 8.210 nan 0.000 0.413 36 D N 0.729 121.153 120.400 0.041 0.000 2.123 36 D HA -0.230 4.410 4.640 -0.001 0.000 0.196 36 D C 2.045 178.374 176.300 0.049 0.000 0.992 36 D CA 1.489 55.513 54.000 0.038 0.000 0.833 36 D CB 0.112 40.933 40.800 0.037 0.000 0.954 36 D HN 0.357 nan 8.370 nan 0.000 0.455 37 E N -0.442 119.806 120.200 0.081 0.000 2.072 37 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 37 E C 2.359 179.008 176.600 0.080 0.000 0.985 37 E CA 0.760 57.211 56.400 0.086 0.000 0.801 37 E CB 0.098 29.867 29.700 0.115 0.000 0.750 37 E HN 0.192 nan 8.360 nan 0.000 0.452 38 V N 1.289 121.254 119.914 0.086 0.000 2.343 38 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 38 V C 2.402 178.508 176.094 0.020 0.000 1.051 38 V CA 1.851 64.175 62.300 0.041 0.000 1.036 38 V CB -0.392 31.415 31.823 -0.026 0.000 0.654 38 V HN 0.182 nan 8.190 nan 0.000 0.451 39 Q N 0.502 120.312 119.800 0.016 0.000 2.167 39 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 39 Q C 2.005 178.015 176.000 0.017 0.000 0.970 39 Q CA 1.627 57.438 55.803 0.012 0.000 0.855 39 Q CB -0.401 28.343 28.738 0.010 0.000 0.911 39 Q HN 0.624 nan 8.270 nan 0.000 0.438 40 N N 0.299 119.013 118.700 0.023 0.000 2.069 40 N HA -0.156 4.584 4.740 -0.001 0.000 0.191 40 N C 1.431 176.953 175.510 0.021 0.000 1.031 40 N CA 1.425 54.488 53.050 0.022 0.000 0.852 40 N CB -0.171 38.331 38.487 0.025 0.000 1.018 40 N HN 0.373 nan 8.380 nan 0.000 0.423 41 E N 0.864 121.079 120.200 0.025 0.000 2.051 41 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 41 E C 2.269 178.880 176.600 0.018 0.000 0.991 41 E CA 0.564 56.977 56.400 0.023 0.000 0.799 41 E CB -0.341 29.375 29.700 0.027 0.000 0.748 41 E HN 0.418 nan 8.360 nan 0.000 0.449 42 I N 1.897 122.476 120.570 0.015 0.000 2.151 42 I HA -0.296 3.874 4.170 -0.001 0.000 0.243 42 I C 2.037 178.161 176.117 0.013 0.000 1.080 42 I CA 1.369 62.676 61.300 0.012 0.000 1.339 42 I CB -0.354 37.651 38.000 0.007 0.000 1.039 42 I HN -0.030 nan 8.210 nan 0.000 0.409 43 D N 0.465 120.874 120.400 0.014 0.000 2.149 43 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 43 D C 2.346 178.655 176.300 0.015 0.000 0.990 43 D CA 1.016 55.025 54.000 0.014 0.000 0.839 43 D CB -0.272 40.536 40.800 0.014 0.000 0.948 43 D HN 0.223 nan 8.370 nan 0.000 0.460 44 R N 0.193 120.702 120.500 0.016 0.000 2.092 44 R HA 0.022 4.362 4.340 -0.001 0.000 0.231 44 R C 2.558 178.868 176.300 0.016 0.000 1.119 44 R CA 0.280 56.390 56.100 0.016 0.000 0.970 44 R CB -0.658 29.651 30.300 0.016 0.000 0.864 44 R HN 0.302 nan 8.270 nan 0.000 0.440 45 L N 0.453 121.685 121.223 0.016 0.000 2.093 45 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 45 L C 1.917 178.796 176.870 0.016 0.000 1.085 45 L CA 1.306 56.156 54.840 0.015 0.000 0.755 45 L CB -0.500 41.568 42.059 0.014 0.000 0.904 45 L HN 0.288 nan 8.230 nan 0.000 0.435 46 N N -0.206 118.503 118.700 0.015 0.000 2.084 46 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 46 N C 1.692 177.213 175.510 0.018 0.000 1.030 46 N CA 1.288 54.348 53.050 0.016 0.000 0.849 46 N CB -0.017 38.478 38.487 0.015 0.000 1.012 46 N HN 0.389 nan 8.380 nan 0.000 0.423 47 E N 0.905 121.116 120.200 0.019 0.000 2.077 47 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 47 E C 2.023 178.636 176.600 0.022 0.000 0.989 47 E CA 0.949 57.361 56.400 0.021 0.000 0.800 47 E CB -0.019 29.693 29.700 0.020 0.000 0.746 47 E HN 0.367 nan 8.360 nan 0.000 0.452 48 Q N 0.315 120.127 119.800 0.021 0.000 2.061 48 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 48 Q C 2.220 178.234 176.000 0.023 0.000 0.984 48 Q CA 1.619 57.435 55.803 0.022 0.000 0.846 48 Q CB -0.202 28.548 28.738 0.020 0.000 0.902 48 Q HN 0.282 nan 8.270 nan 0.000 0.421 49 A N -0.035 122.798 122.820 0.022 0.000 1.877 49 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 49 A C 2.221 179.820 177.584 0.026 0.000 1.186 49 A CA 1.760 53.811 52.037 0.022 0.000 0.620 49 A CB -0.939 18.072 19.000 0.019 0.000 0.822 49 A HN 0.297 nan 8.150 nan 0.000 0.443 50 S N -0.636 115.079 115.700 0.025 0.000 2.370 50 S HA -0.205 4.265 4.470 -0.001 0.000 0.226 50 S C 1.929 176.549 174.600 0.034 0.000 1.033 50 S CA 1.851 60.068 58.200 0.028 0.000 1.011 50 S CB -0.315 62.901 63.200 0.027 0.000 0.852 50 S HN 0.684 nan 8.310 nan 0.000 0.457 51 E N 0.338 120.558 120.200 0.033 0.000 2.072 51 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 51 E C 2.183 178.806 176.600 0.039 0.000 0.982 51 E CA 0.968 57.389 56.400 0.036 0.000 0.803 51 E CB -0.103 29.616 29.700 0.032 0.000 0.755 51 E HN 0.560 nan 8.360 nan 0.000 0.453 52 E N 0.409 120.631 120.200 0.037 0.000 2.150 52 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 52 E C 2.017 178.646 176.600 0.049 0.000 0.985 52 E CA 0.681 57.105 56.400 0.041 0.000 0.814 52 E CB 0.036 29.758 29.700 0.036 0.000 0.752 52 E HN 0.262 nan 8.360 nan 0.000 0.466 53 I N 0.447 121.044 120.570 0.045 0.000 2.353 53 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 53 I C 2.313 178.466 176.117 0.060 0.000 1.119 53 I CA 0.303 61.632 61.300 0.048 0.000 1.417 53 I CB 0.023 38.044 38.000 0.036 0.000 1.078 53 I HN 0.125 nan 8.210 nan 0.000 0.421 54 L N 0.981 122.238 121.223 0.056 0.000 2.046 54 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 54 L C 2.368 179.283 176.870 0.074 0.000 1.077 54 L CA 1.933 56.811 54.840 0.063 0.000 0.747 54 L CB -0.515 41.578 42.059 0.057 0.000 0.896 54 L HN 0.061 nan 8.230 nan 0.000 0.432 55 K N -1.220 119.222 120.400 0.069 0.000 2.097 55 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 55 K C 1.922 178.580 176.600 0.097 0.000 1.049 55 K CA 1.483 57.813 56.287 0.071 0.000 0.933 55 K CB -0.270 32.265 32.500 0.057 0.000 0.717 55 K HN 0.260 nan 8.250 nan 0.000 0.442 56 V N 1.631 121.616 119.914 0.118 0.000 2.343 56 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 56 V C 1.915 178.155 176.094 0.243 0.000 1.051 56 V CA 1.805 64.222 62.300 0.195 0.000 1.036 56 V CB -0.393 31.525 31.823 0.157 0.000 0.654 56 V HN 0.334 nan 8.190 nan 0.000 0.451 57 E N -0.476 119.820 120.200 0.160 0.000 2.152 57 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 57 E C 2.354 179.051 176.600 0.162 0.000 0.983 57 E CA 0.895 57.391 56.400 0.160 0.000 0.818 57 E CB -0.076 29.688 29.700 0.106 0.000 0.758 57 E HN 0.675 nan 8.360 nan 0.000 0.467 58 Q N 0.739 120.615 119.800 0.126 0.000 2.079 58 Q HA -0.176 4.164 4.340 -0.001 0.000 0.200 58 Q C 2.109 178.162 176.000 0.089 0.000 0.974 58 Q CA 1.295 57.162 55.803 0.107 0.000 0.840 58 Q CB -0.092 28.697 28.738 0.085 0.000 0.898 58 Q HN 0.063 nan 8.270 nan 0.000 0.430 59 K N 0.370 120.808 120.400 0.064 0.000 2.001 59 K HA -0.232 4.087 4.320 -0.001 0.000 0.214 59 K C 1.694 178.236 176.600 -0.097 0.000 1.050 59 K CA 1.718 57.977 56.287 -0.046 0.000 0.934 59 K CB -0.275 32.155 32.500 -0.118 0.000 0.718 59 K HN 0.157 nan 8.250 nan 0.000 0.443 60 Y N 1.176 121.522 120.300 0.077 0.000 2.421 60 Y HA -0.115 4.435 4.550 -0.001 0.000 0.292 60 Y C 2.290 178.267 175.900 0.128 0.000 1.136 60 Y CA 1.429 59.582 58.100 0.088 0.000 1.255 60 Y CB -0.348 38.154 38.460 0.071 0.000 0.991 60 Y HN 0.384 nan 8.280 nan 0.000 0.552 61 N N 0.828 119.670 118.700 0.238 0.000 2.142 61 N HA -0.191 4.549 4.740 -0.001 0.000 0.186 61 N C 1.594 177.229 175.510 0.208 0.000 1.023 61 N CA 1.201 54.395 53.050 0.242 0.000 0.852 61 N CB -0.004 38.599 38.487 0.194 0.000 0.998 61 N HN 0.348 nan 8.380 nan 0.000 0.424 62 K N 0.588 121.067 120.400 0.130 0.000 2.063 62 K HA -0.076 4.244 4.320 -0.001 0.000 0.208 62 K C 2.211 178.865 176.600 0.089 0.000 1.048 62 K CA 0.955 57.298 56.287 0.094 0.000 0.928 62 K CB -0.111 32.415 32.500 0.042 0.000 0.713 62 K HN 0.236 nan 8.250 nan 0.000 0.442 63 L N 0.383 121.647 121.223 0.068 0.000 2.141 63 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 63 L C 2.346 179.339 176.870 0.206 0.000 1.094 63 L CA 1.051 55.942 54.840 0.085 0.000 0.763 63 L CB -0.195 41.862 42.059 -0.003 0.000 0.908 63 L HN 0.135 nan 8.230 nan 0.000 0.437 64 R N -0.653 119.979 120.500 0.220 0.000 2.200 64 R HA -0.057 4.283 4.340 -0.001 0.000 0.208 64 R C 2.174 178.576 176.300 0.170 0.000 1.033 64 R CA 0.369 56.581 56.100 0.187 0.000 1.000 64 R CB -0.022 30.359 30.300 0.134 0.000 0.906 64 R HN 0.468 nan 8.270 nan 0.000 0.462 65 Q N 0.450 120.395 119.800 0.241 0.000 2.077 65 Q HA -0.159 4.180 4.340 -0.001 0.000 0.206 65 Q C -0.837 175.225 176.000 0.105 0.000 0.989 65 Q CA 1.693 57.652 55.803 0.259 0.000 0.853 65 Q CB -0.816 28.039 28.738 0.195 0.000 0.907 65 Q HN 0.276 nan 8.270 nan 0.000 0.418 66 P HA -0.137 nan 4.420 nan 0.000 0.220 66 P C 0.519 177.588 177.300 -0.385 0.000 1.148 66 P CA 1.150 64.077 63.100 -0.288 0.000 0.803 66 P CB -0.045 31.348 31.700 -0.511 0.000 0.782 67 F N -2.000 117.890 119.950 -0.101 0.000 2.163 67 F HA -0.007 4.519 4.527 -0.001 0.000 0.297 67 F C 2.167 177.859 175.800 -0.181 0.000 1.094 67 F CA 0.979 58.865 58.000 -0.189 0.000 1.290 67 F CB -1.557 37.264 39.000 -0.297 0.000 1.017 67 F HN -0.161 nan 8.300 nan 0.000 0.483 68 F N 0.246 120.283 119.950 0.144 0.000 2.126 68 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 68 F C 2.678 178.522 175.800 0.074 0.000 1.096 68 F CA 1.233 59.275 58.000 0.070 0.000 1.255 68 F CB -0.530 38.589 39.000 0.198 0.000 0.997 68 F HN -0.011 nan 8.300 nan 0.000 0.479 69 Q N 1.453 121.397 119.800 0.239 0.000 2.020 69 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 69 Q C 2.011 178.046 176.000 0.059 0.000 0.982 69 Q CA 1.959 57.841 55.803 0.132 0.000 0.838 69 Q CB -0.330 28.451 28.738 0.072 0.000 0.899 69 Q HN 0.120 nan 8.270 nan 0.000 0.423 70 K N 0.289 120.696 120.400 0.012 0.000 2.063 70 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 70 K C 2.154 178.748 176.600 -0.011 0.000 1.048 70 K CA 1.876 58.155 56.287 -0.013 0.000 0.928 70 K CB -0.373 32.108 32.500 -0.030 0.000 0.713 70 K HN 0.275 nan 8.250 nan 0.000 0.442 71 R N -0.179 120.326 120.500 0.008 0.000 2.081 71 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 71 R C 2.132 178.389 176.300 -0.071 0.000 1.131 71 R CA 1.799 57.873 56.100 -0.044 0.000 0.960 71 R CB -0.354 29.927 30.300 -0.032 0.000 0.856 71 R HN 0.208 nan 8.270 nan 0.000 0.436 72 S N 0.883 116.597 115.700 0.024 0.000 2.372 72 S HA -0.218 4.251 4.470 -0.001 0.000 0.227 72 S C 1.620 176.198 174.600 -0.037 0.000 1.044 72 S CA 1.970 60.190 58.200 0.035 0.000 1.050 72 S CB -0.268 62.989 63.200 0.094 0.000 0.901 72 S HN 0.486 nan 8.310 nan 0.000 0.447 73 E N 0.699 120.876 120.200 -0.037 0.000 2.110 73 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 73 E C 2.070 178.619 176.600 -0.086 0.000 0.988 73 E CA 0.923 57.291 56.400 -0.052 0.000 0.804 73 E CB -0.259 29.418 29.700 -0.038 0.000 0.745 73 E HN 0.426 nan 8.360 nan 0.000 0.458 74 L N 0.505 121.660 121.223 -0.113 0.000 2.056 74 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 74 L C 2.409 179.131 176.870 -0.246 0.000 1.078 74 L CA 0.839 55.587 54.840 -0.153 0.000 0.749 74 L CB -0.320 41.648 42.059 -0.153 0.000 0.901 74 L HN 0.156 nan 8.230 nan 0.000 0.433 75 I N 0.251 120.607 120.570 -0.357 0.000 2.335 75 I HA -0.291 3.879 4.170 -0.001 0.000 0.251 75 I C 2.670 178.596 176.117 -0.318 0.000 1.129 75 I CA 1.060 62.010 61.300 -0.583 0.000 1.402 75 I CB -0.447 37.085 38.000 -0.781 0.000 1.069 75 I HN 0.214 nan 8.210 nan 0.000 0.424 76 A N 0.610 123.335 122.820 -0.158 0.000 2.125 76 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 76 A C 2.135 179.681 177.584 -0.064 0.000 1.156 76 A CA 1.302 53.296 52.037 -0.071 0.000 0.671 76 A CB -0.375 18.598 19.000 -0.045 0.000 0.794 76 A HN 0.395 nan 8.150 nan 0.000 0.459 77 K N -0.766 119.576 120.400 -0.096 0.000 2.426 77 K HA 0.259 4.579 4.320 -0.001 0.000 0.193 77 K C -0.438 176.121 176.600 -0.068 0.000 1.028 77 K CA 0.243 56.488 56.287 -0.070 0.000 1.047 77 K CB 0.256 32.712 32.500 -0.073 0.000 0.821 77 K HN 0.456 nan 8.250 nan 0.000 0.513 78 I N 3.318 123.828 120.570 -0.101 0.000 2.359 78 I HA 0.200 4.370 4.170 -0.001 0.000 0.284 78 I C -2.479 173.632 176.117 -0.010 0.000 1.018 78 I CA -2.567 58.694 61.300 -0.065 0.000 1.173 78 I CB 1.142 39.065 38.000 -0.128 0.000 1.326 78 I HN -0.217 nan 8.210 nan 0.000 0.462 79 P HA 0.219 nan 4.420 nan 0.000 0.275 79 P C -0.234 177.086 177.300 0.033 0.000 1.227 79 P CA -0.050 63.067 63.100 0.028 0.000 0.781 79 P CB 0.429 32.142 31.700 0.023 0.000 0.906 80 N N 0.000 118.708 118.700 0.012 0.000 2.800 80 N HA -0.250 4.489 4.740 -0.001 0.000 0.250 80 N C 0.645 176.172 175.510 0.028 0.000 1.078 80 N CA 0.640 53.667 53.050 -0.039 0.000 0.804 80 N CB -2.103 36.285 38.487 -0.164 0.000 1.135 80 N HN 0.451 nan 8.380 nan 0.000 0.565 81 F N -0.021 119.847 119.950 -0.137 0.000 2.087 81 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 81 F C 2.139 177.748 175.800 -0.317 0.000 1.100 81 F CA 2.188 59.972 58.000 -0.360 0.000 1.226 81 F CB -0.327 38.262 39.000 -0.685 0.000 0.983 81 F HN 0.241 nan 8.300 nan 0.000 0.479 82 W N -0.197 121.120 121.300 0.028 0.000 2.453 82 W HA -0.052 4.608 4.660 -0.001 0.000 0.289 82 W C 2.321 178.620 176.519 -0.367 0.000 1.215 82 W CA 1.320 58.529 57.345 -0.227 0.000 1.297 82 W CB -0.712 28.676 29.460 -0.121 0.000 1.113 82 W HN -0.171 nan 8.180 nan 0.000 0.551 83 V N -0.215 119.734 119.914 0.057 0.000 2.233 83 V HA -0.348 3.771 4.120 -0.001 0.000 0.247 83 V C 2.038 178.142 176.094 0.017 0.000 1.050 83 V CA 2.521 64.863 62.300 0.069 0.000 1.010 83 V CB -1.851 29.960 31.823 -0.020 0.000 0.637 83 V HN 0.134 nan 8.190 nan 0.000 0.444 84 T N 0.215 114.736 114.554 -0.056 0.000 2.685 84 T HA -0.256 4.093 4.350 -0.001 0.000 0.268 84 T C 1.924 176.566 174.700 -0.097 0.000 1.034 84 T CA 2.356 64.403 62.100 -0.089 0.000 1.149 84 T CB -0.722 68.078 68.868 -0.113 0.000 0.860 84 T HN 0.619 nan 8.240 nan 0.000 0.449 85 T N 1.703 116.148 114.554 -0.182 0.000 2.746 85 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 85 T C 1.583 176.324 174.700 0.069 0.000 1.039 85 T CA 1.051 63.054 62.100 -0.162 0.000 1.142 85 T CB -0.436 68.170 68.868 -0.436 0.000 0.866 85 T HN 0.252 nan 8.240 nan 0.000 0.444 86 F N 0.881 120.887 119.950 0.093 0.000 2.163 86 F HA 0.058 4.585 4.527 0.000 0.000 0.297 86 F C 2.499 178.322 175.800 0.038 0.000 1.094 86 F CA -0.502 57.534 58.000 0.060 0.000 1.290 86 F CB -1.318 37.713 39.000 0.052 0.000 1.017 86 F HN -0.044 nan 8.300 nan 0.000 0.483 87 V N 0.431 120.473 119.914 0.212 0.000 2.594 87 V HA -0.260 3.860 4.120 -0.001 0.000 0.253 87 V C 1.668 177.818 176.094 0.094 0.000 1.069 87 V CA 1.754 64.125 62.300 0.118 0.000 1.082 87 V CB -0.584 31.282 31.823 0.072 0.000 0.680 87 V HN 0.321 nan 8.190 nan 0.000 0.469 88 N N -1.486 117.275 118.700 0.101 0.000 2.280 88 N HA 0.035 4.774 4.740 -0.001 0.000 0.192 88 N C 0.451 176.063 175.510 0.170 0.000 1.109 88 N CA 0.159 53.269 53.050 0.099 0.000 0.855 88 N CB -0.131 38.393 38.487 0.061 0.000 0.974 88 N HN 0.626 nan 8.380 nan 0.000 0.482 89 H N 1.949 121.042 119.070 0.038 0.000 2.604 89 H HA 0.175 4.730 4.556 -0.001 0.000 0.306 89 H C -1.321 173.991 175.328 -0.027 0.000 1.075 89 H CA -1.549 54.441 56.048 -0.097 0.000 1.357 89 H CB 1.636 31.222 29.762 -0.293 0.000 1.426 89 H HN -0.065 nan 8.280 nan 0.000 0.470 90 P HA -0.193 nan 4.420 nan 0.000 0.216 90 P C 0.797 178.147 177.300 0.084 0.000 1.150 90 P CA 1.329 64.424 63.100 -0.009 0.000 0.837 90 P CB 0.452 32.115 31.700 -0.061 0.000 0.786 91 Q N -0.578 119.368 119.800 0.242 0.000 2.096 91 Q HA -0.020 4.320 4.340 -0.001 0.000 0.197 91 Q C 2.239 178.265 176.000 0.045 0.000 0.964 91 Q CA 1.032 56.930 55.803 0.158 0.000 0.838 91 Q CB -0.312 28.527 28.738 0.167 0.000 0.906 91 Q HN 0.121 nan 8.270 nan 0.000 0.444 92 V N 0.213 120.146 119.914 0.031 0.000 2.719 92 V HA -0.149 3.971 4.120 -0.001 0.000 0.252 92 V C 2.092 178.156 176.094 -0.049 0.000 1.065 92 V CA 1.263 63.482 62.300 -0.134 0.000 1.086 92 V CB -0.264 31.386 31.823 -0.287 0.000 0.700 92 V HN 0.230 nan 8.190 nan 0.000 0.467 93 S N 0.628 116.350 115.700 0.037 0.000 2.387 93 S HA -0.243 4.227 4.470 -0.001 0.000 0.230 93 S C 2.288 176.901 174.600 0.022 0.000 1.035 93 S CA 1.575 59.800 58.200 0.041 0.000 1.014 93 S CB -0.461 62.773 63.200 0.056 0.000 0.836 93 S HN 0.677 nan 8.310 nan 0.000 0.466 94 A N 1.030 123.858 122.820 0.014 0.000 1.908 94 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 94 A C 1.496 179.087 177.584 0.011 0.000 1.181 94 A CA 1.167 53.211 52.037 0.012 0.000 0.627 94 A CB -0.526 18.478 19.000 0.006 0.000 0.818 94 A HN 0.489 nan 8.150 nan 0.000 0.445 95 L N -0.152 121.064 121.223 -0.011 0.000 2.968 95 L HA 0.255 4.595 4.340 -0.001 0.000 0.235 95 L C -0.884 176.008 176.870 0.037 0.000 1.323 95 L CA -0.200 54.648 54.840 0.012 0.000 1.159 95 L CB -0.009 42.031 42.059 -0.032 0.000 1.523 95 L HN 0.170 nan 8.230 nan 0.000 0.468 96 L N 0.084 121.327 121.223 0.033 0.000 2.481 96 L HA 0.446 4.785 4.340 -0.001 0.000 0.255 96 L C 0.793 177.696 176.870 0.057 0.000 1.192 96 L CA -0.052 54.807 54.840 0.031 0.000 0.924 96 L CB 1.116 43.182 42.059 0.013 0.000 1.179 96 L HN 0.095 nan 8.230 nan 0.000 0.491 97 G N 0.207 109.055 108.800 0.081 0.000 2.468 97 G HA2 0.104 4.064 3.960 -0.001 0.000 0.264 97 G HA3 0.104 4.064 3.960 -0.001 0.000 0.264 97 G C 0.703 175.648 174.900 0.076 0.000 1.460 97 G CA -0.106 45.042 45.100 0.079 0.000 1.060 97 G HN 0.487 nan 8.290 nan 0.000 0.543 98 E N -0.037 120.205 120.200 0.071 0.000 1.998 98 E HA -0.102 4.248 4.350 -0.001 0.000 0.196 98 E C 1.991 178.631 176.600 0.067 0.000 1.003 98 E CA 1.218 57.656 56.400 0.063 0.000 0.829 98 E CB -0.067 29.668 29.700 0.057 0.000 0.777 98 E HN 0.548 nan 8.360 nan 0.000 0.460 99 E N 0.473 120.714 120.200 0.068 0.000 2.403 99 E HA -0.026 4.324 4.350 -0.001 0.000 0.188 99 E C 0.450 177.056 176.600 0.011 0.000 1.056 99 E CA 0.040 56.458 56.400 0.029 0.000 0.892 99 E CB 0.235 29.963 29.700 0.046 0.000 1.049 99 E HN 0.275 nan 8.360 nan 0.000 0.465 100 D N 1.347 121.820 120.400 0.121 0.000 2.197 100 D HA -0.128 4.511 4.640 -0.001 0.000 0.212 100 D C 1.772 178.129 176.300 0.095 0.000 0.963 100 D CA 0.509 54.619 54.000 0.184 0.000 0.864 100 D CB 0.056 40.952 40.800 0.161 0.000 1.009 100 D HN 0.110 nan 8.370 nan 0.000 0.479 101 E N 0.987 121.240 120.200 0.089 0.000 2.118 101 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 101 E C 1.561 178.278 176.600 0.194 0.000 0.992 101 E CA 1.019 57.503 56.400 0.139 0.000 0.804 101 E CB 0.110 29.887 29.700 0.129 0.000 0.741 101 E HN 0.350 nan 8.360 nan 0.000 0.458 102 E N -0.040 120.211 120.200 0.085 0.000 2.072 102 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 102 E C 2.049 178.779 176.600 0.217 0.000 0.985 102 E CA 0.813 57.229 56.400 0.027 0.000 0.801 102 E CB -0.097 29.650 29.700 0.078 0.000 0.750 102 E HN 0.310 nan 8.360 nan 0.000 0.452 103 A N 1.475 124.381 122.820 0.143 0.000 1.930 103 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 103 A C 2.144 180.092 177.584 0.608 0.000 1.175 103 A CA 1.002 53.199 52.037 0.267 0.000 0.627 103 A CB -0.307 18.683 19.000 -0.018 0.000 0.815 103 A HN 0.119 nan 8.150 nan 0.000 0.443 104 M N -0.873 118.996 119.600 0.448 0.000 2.549 104 M HA -0.107 4.373 4.480 -0.001 0.000 0.260 104 M C 1.583 178.097 176.300 0.358 0.000 1.076 104 M CA 1.134 56.671 55.300 0.394 0.000 1.090 104 M CB -1.016 31.706 32.600 0.205 0.000 1.418 104 M HN 0.503 nan 8.290 nan 0.000 0.486 105 H N -0.961 118.203 119.070 0.157 0.000 2.457 105 H HA -0.087 4.468 4.556 -0.001 0.000 0.294 105 H C 1.126 176.419 175.328 -0.058 0.000 1.064 105 H CA 1.430 57.470 56.048 -0.012 0.000 1.330 105 H CB -0.373 29.291 29.762 -0.163 0.000 1.395 105 H HN 0.396 nan 8.280 nan 0.000 0.541 106 Y N -0.462 120.074 120.300 0.393 0.000 2.529 106 Y HA 0.048 4.598 4.550 -0.001 0.000 0.290 106 Y C 0.540 176.591 175.900 0.253 0.000 1.177 106 Y CA -0.460 57.851 58.100 0.352 0.000 1.305 106 Y CB 0.222 38.929 38.460 0.412 0.000 1.047 106 Y HN 0.058 nan 8.280 nan 0.000 0.522 107 L N 0.174 121.515 121.223 0.197 0.000 2.369 107 L HA 0.137 4.477 4.340 -0.001 0.000 0.279 107 L C 0.867 177.793 176.870 0.093 0.000 1.108 107 L CA 0.842 55.594 54.840 -0.146 0.000 0.852 107 L CB 0.752 42.711 42.059 -0.166 0.000 1.169 107 L HN -0.003 nan 8.230 nan 0.000 0.452 108 T N 4.567 119.185 114.554 0.106 0.000 3.042 108 T HA 0.223 4.573 4.350 -0.001 0.000 0.245 108 T C 0.410 175.256 174.700 0.243 0.000 1.029 108 T CA 0.328 62.535 62.100 0.179 0.000 1.120 108 T CB 0.075 69.041 68.868 0.164 0.000 0.917 108 T HN 0.564 nan 8.240 nan 0.000 0.467 109 R N 0.622 121.232 120.500 0.183 0.000 2.536 109 R HA 0.543 4.883 4.340 -0.001 0.000 0.269 109 R C -2.365 173.869 176.300 -0.110 0.000 1.113 109 R CA -0.321 55.841 56.100 0.104 0.000 0.948 109 R CB 1.657 31.875 30.300 -0.136 0.000 1.237 109 R HN -0.023 nan 8.270 nan 0.000 0.441 110 V N 3.786 123.352 119.914 -0.579 0.000 2.495 110 V HA 0.477 4.597 4.120 -0.001 0.000 0.298 110 V C -0.670 175.243 176.094 -0.301 0.000 1.031 110 V CA -0.708 61.154 62.300 -0.730 0.000 0.871 110 V CB 1.861 32.755 31.823 -1.548 0.000 0.988 110 V HN 0.695 nan 8.190 nan 0.000 0.432 111 E N 3.400 123.422 120.200 -0.297 0.000 2.199 111 E HA 0.491 4.841 4.350 -0.001 0.000 0.265 111 E C -1.265 174.864 176.600 -0.785 0.000 0.882 111 E CA -0.527 55.642 56.400 -0.385 0.000 0.759 111 E CB 2.653 32.327 29.700 -0.045 0.000 1.148 111 E HN 0.367 nan 8.360 nan 0.000 0.412 112 V N 2.701 121.658 119.914 -1.596 0.000 2.394 112 V HA 0.374 4.494 4.120 -0.001 0.000 0.282 112 V C 0.062 175.660 176.094 -0.827 0.000 1.031 112 V CA -0.302 61.247 62.300 -1.252 0.000 0.881 112 V CB 1.669 32.442 31.823 -1.750 0.000 0.982 112 V HN 0.590 nan 8.190 nan 0.000 0.451 113 T N 4.702 119.019 114.554 -0.395 0.000 2.809 113 T HA 0.383 4.733 4.350 -0.001 0.000 0.284 113 T C -0.443 174.159 174.700 -0.164 0.000 0.992 113 T CA -0.550 61.442 62.100 -0.180 0.000 0.957 113 T CB 1.116 69.970 68.868 -0.025 0.000 0.942 113 T HN 0.688 nan 8.240 nan 0.000 0.439 114 E N 2.527 122.666 120.200 -0.100 0.000 2.174 114 E HA 0.310 4.660 4.350 -0.001 0.000 0.282 114 E C -0.299 176.344 176.600 0.072 0.000 0.992 114 E CA -0.653 55.686 56.400 -0.102 0.000 0.803 114 E CB 0.751 30.427 29.700 -0.040 0.000 1.090 114 E HN 0.397 nan 8.360 nan 0.000 0.396 115 F N 1.847 121.847 119.950 0.084 0.000 2.628 115 F HA -0.079 4.447 4.527 -0.001 0.000 0.362 115 F C 1.904 177.748 175.800 0.073 0.000 1.148 115 F CA 0.113 58.157 58.000 0.073 0.000 1.352 115 F CB -0.004 39.043 39.000 0.079 0.000 1.081 115 F HN 0.622 nan 8.300 nan 0.000 0.605 116 E N 0.646 120.999 120.200 0.254 0.000 2.114 116 E HA -0.267 4.083 4.350 -0.001 0.000 0.199 116 E C 1.536 178.221 176.600 0.142 0.000 1.008 116 E CA 1.755 58.251 56.400 0.160 0.000 0.810 116 E CB -0.095 29.672 29.700 0.111 0.000 0.739 116 E HN 0.689 nan 8.360 nan 0.000 0.456 117 D N -0.499 119.992 120.400 0.151 0.000 2.349 117 D HA -0.114 4.526 4.640 -0.001 0.000 0.224 117 D C 1.225 177.602 176.300 0.129 0.000 1.029 117 D CA 0.235 54.309 54.000 0.123 0.000 0.879 117 D CB 0.178 41.043 40.800 0.108 0.000 0.906 117 D HN 0.165 nan 8.370 nan 0.000 0.528 118 I N -0.188 120.474 120.570 0.153 0.000 4.205 118 I HA -0.418 3.752 4.170 -0.001 0.000 0.094 118 I C 1.690 177.878 176.117 0.119 0.000 0.521 118 I CA 1.435 62.805 61.300 0.117 0.000 1.179 118 I CB -1.471 36.584 38.000 0.091 0.000 1.046 118 I HN 0.209 nan 8.210 nan 0.000 0.179 119 K N 0.720 121.196 120.400 0.127 0.000 2.097 119 K HA -0.046 4.274 4.320 -0.001 0.000 0.206 119 K C 1.931 178.633 176.600 0.170 0.000 1.049 119 K CA 1.784 58.144 56.287 0.121 0.000 0.933 119 K CB -0.018 32.542 32.500 0.101 0.000 0.717 119 K HN 0.413 nan 8.250 nan 0.000 0.442 120 S N -0.241 115.609 115.700 0.249 0.000 2.442 120 S HA -0.023 4.446 4.470 -0.001 0.000 0.236 120 S C 0.866 175.753 174.600 0.479 0.000 1.007 120 S CA 0.859 59.289 58.200 0.382 0.000 0.965 120 S CB 0.021 63.507 63.200 0.477 0.000 0.773 120 S HN 0.669 nan 8.310 nan 0.000 0.504 121 G N 0.001 108.963 108.800 0.269 0.000 2.295 121 G HA2 0.100 4.060 3.960 -0.001 0.000 0.195 121 G HA3 0.100 4.060 3.960 -0.001 0.000 0.195 121 G C -1.121 173.467 174.900 -0.519 0.000 1.269 121 G CA -0.366 44.751 45.100 0.028 0.000 1.170 121 G HN 0.744 nan 8.290 nan 0.000 0.511 122 Y N -1.563 118.134 120.300 -1.004 0.000 2.713 122 Y HA 0.881 5.430 4.550 -0.001 0.000 0.335 122 Y C -0.735 174.776 175.900 -0.648 0.000 1.222 122 Y CA -0.961 56.502 58.100 -1.061 0.000 1.061 122 Y CB 1.271 39.420 38.460 -0.519 0.000 1.314 122 Y HN 0.860 nan 8.280 nan 0.000 0.453 123 R N 1.945 122.224 120.500 -0.368 0.000 2.686 123 R HA 0.782 5.122 4.340 -0.001 0.000 0.286 123 R C -2.038 174.186 176.300 -0.127 0.000 0.969 123 R CA -0.862 55.121 56.100 -0.195 0.000 0.898 123 R CB 1.777 32.062 30.300 -0.026 0.000 1.183 123 R HN 0.873 nan 8.270 nan 0.000 0.456 124 I N 3.352 123.854 120.570 -0.112 0.000 2.389 124 I HA 0.287 4.456 4.170 -0.001 0.000 0.288 124 I C -0.850 175.101 176.117 -0.276 0.000 0.999 124 I CA -0.823 60.345 61.300 -0.220 0.000 1.129 124 I CB 1.978 39.926 38.000 -0.087 0.000 1.288 124 I HN 0.417 nan 8.210 nan 0.000 0.444 125 D N 6.573 126.749 120.400 -0.373 0.000 2.217 125 D HA 0.419 5.058 4.640 -0.001 0.000 0.243 125 D C -0.934 175.133 176.300 -0.389 0.000 1.054 125 D CA -0.046 53.796 54.000 -0.264 0.000 0.838 125 D CB 1.950 42.645 40.800 -0.175 0.000 1.162 125 D HN 0.156 nan 8.370 nan 0.000 0.472 126 F N 1.899 121.867 119.950 0.031 0.000 2.403 126 F HA 0.269 4.796 4.527 -0.000 0.000 0.355 126 F C -0.237 175.567 175.800 0.008 0.000 1.119 126 F CA -0.968 57.080 58.000 0.079 0.000 1.007 126 F CB 0.859 40.043 39.000 0.306 0.000 1.194 126 F HN 0.161 nan 8.300 nan 0.000 0.443 127 Y N 3.102 123.449 120.300 0.078 0.000 2.327 127 Y HA 0.471 5.020 4.550 -0.000 0.000 0.336 127 Y C -0.577 175.332 175.900 0.015 0.000 1.035 127 Y CA -0.956 57.220 58.100 0.128 0.000 1.165 127 Y CB 0.672 39.189 38.460 0.095 0.000 1.181 127 Y HN 0.378 nan 8.280 nan 0.000 0.494 128 F N 2.240 122.429 119.950 0.398 0.000 2.467 128 F HA 0.291 4.818 4.527 -0.000 0.000 0.336 128 F C 0.196 176.152 175.800 0.260 0.000 1.123 128 F CA -1.225 56.988 58.000 0.355 0.000 0.964 128 F CB 1.030 40.257 39.000 0.379 0.000 1.136 128 F HN 0.441 nan 8.300 nan 0.000 0.447 129 D N 1.938 122.584 120.400 0.411 0.000 2.378 129 D HA -0.060 4.580 4.640 -0.001 0.000 0.238 129 D C 0.239 176.648 176.300 0.181 0.000 1.180 129 D CA 0.076 54.257 54.000 0.301 0.000 0.895 129 D CB 0.594 41.594 40.800 0.333 0.000 1.192 129 D HN 0.562 nan 8.370 nan 0.000 0.438 130 E N 0.868 121.118 120.200 0.084 0.000 2.765 130 E HA -0.139 4.211 4.350 -0.001 0.000 0.256 130 E C -0.624 175.807 176.600 -0.282 0.000 0.935 130 E CA 0.308 56.673 56.400 -0.058 0.000 0.954 130 E CB 0.019 29.708 29.700 -0.018 0.000 0.908 130 E HN 0.507 nan 8.360 nan 0.000 0.500 131 N N 2.618 121.039 118.700 -0.464 0.000 2.494 131 N HA 0.329 5.069 4.740 -0.001 0.000 0.270 131 N C -2.577 172.563 175.510 -0.616 0.000 1.285 131 N CA -1.246 51.296 53.050 -0.845 0.000 0.812 131 N CB 1.709 39.565 38.487 -1.052 0.000 1.557 131 N HN 0.022 nan 8.380 nan 0.000 0.487 132 P HA -0.083 nan 4.420 nan 0.000 0.217 132 P C 0.475 177.480 177.300 -0.491 0.000 1.150 132 P CA 1.328 64.084 63.100 -0.573 0.000 0.832 132 P CB -0.074 31.185 31.700 -0.735 0.000 0.787 133 Y N -0.459 119.679 120.300 -0.270 0.000 2.109 133 Y HA -0.027 4.522 4.550 -0.001 0.000 0.285 133 Y C 1.440 177.344 175.900 0.008 0.000 1.131 133 Y CA 0.654 58.707 58.100 -0.078 0.000 1.121 133 Y CB -0.792 37.617 38.460 -0.085 0.000 0.987 133 Y HN -0.059 nan 8.280 nan 0.000 0.495 134 F N -2.820 117.071 119.950 -0.098 0.000 2.650 134 F HA 0.571 5.098 4.527 -0.001 0.000 0.320 134 F C 0.114 175.794 175.800 -0.200 0.000 1.091 134 F CA -1.618 56.222 58.000 -0.265 0.000 0.962 134 F CB 1.222 39.824 39.000 -0.663 0.000 1.363 134 F HN -0.284 nan 8.300 nan 0.000 0.482 135 E N -0.415 119.823 120.200 0.064 0.000 2.481 135 E HA 0.148 4.497 4.350 -0.001 0.000 0.198 135 E C -0.822 175.839 176.600 0.101 0.000 1.027 135 E CA -0.242 56.173 56.400 0.025 0.000 0.900 135 E CB -0.095 29.607 29.700 0.003 0.000 0.993 135 E HN 0.526 nan 8.360 nan 0.000 0.482 136 N N 1.345 120.181 118.700 0.227 0.000 2.468 136 N HA 0.008 4.748 4.740 -0.001 0.000 0.265 136 N C 0.497 176.165 175.510 0.263 0.000 1.199 136 N CA 0.213 53.356 53.050 0.156 0.000 0.928 136 N CB 0.833 39.285 38.487 -0.058 0.000 1.059 136 N HN -0.031 nan 8.380 nan 0.000 0.467 137 K N 0.665 121.173 120.400 0.180 0.000 2.116 137 K HA 0.083 4.402 4.320 -0.001 0.000 0.203 137 K C -0.181 176.570 176.600 0.251 0.000 1.052 137 K CA 0.695 57.121 56.287 0.231 0.000 0.952 137 K CB 0.425 33.032 32.500 0.177 0.000 0.729 137 K HN 0.288 nan 8.250 nan 0.000 0.446 138 V N 2.114 122.088 119.914 0.101 0.000 2.540 138 V HA 0.319 4.439 4.120 -0.001 0.000 0.302 138 V C -0.608 175.509 176.094 0.038 0.000 1.035 138 V CA -0.841 61.431 62.300 -0.047 0.000 0.873 138 V CB 1.824 33.461 31.823 -0.310 0.000 0.992 138 V HN 0.082 nan 8.190 nan 0.000 0.428 139 L N 3.608 124.929 121.223 0.163 0.000 2.296 139 L HA 0.625 4.964 4.340 -0.001 0.000 0.286 139 L C -0.001 177.141 176.870 0.453 0.000 1.023 139 L CA 0.012 54.949 54.840 0.161 0.000 0.812 139 L CB 1.831 43.752 42.059 -0.230 0.000 1.223 139 L HN 0.667 nan 8.230 nan 0.000 0.421 140 S N 2.817 118.770 115.700 0.422 0.000 2.500 140 S HA 0.505 4.975 4.470 -0.001 0.000 0.301 140 S C -0.715 173.861 174.600 -0.039 0.000 1.092 140 S CA -0.786 57.532 58.200 0.197 0.000 1.030 140 S CB 2.282 65.486 63.200 0.007 0.000 1.031 140 S HN 0.443 nan 8.310 nan 0.000 0.483 141 K N 1.992 122.239 120.400 -0.255 0.000 2.413 141 K HA 0.320 4.639 4.320 -0.001 0.000 0.257 141 K C -1.028 175.178 176.600 -0.657 0.000 0.946 141 K CA -0.327 55.530 56.287 -0.716 0.000 0.823 141 K CB 0.988 32.865 32.500 -1.037 0.000 1.109 141 K HN 0.583 nan 8.250 nan 0.000 0.427 142 E N 3.695 123.471 120.200 -0.706 0.000 2.175 142 E HA 0.256 4.605 4.350 -0.001 0.000 0.278 142 E C -1.094 174.880 176.600 -1.044 0.000 0.969 142 E CA -0.634 55.386 56.400 -0.634 0.000 0.796 142 E CB 1.064 30.577 29.700 -0.312 0.000 1.104 142 E HN 0.355 nan 8.360 nan 0.000 0.395 143 F N 1.688 121.139 119.950 -0.831 0.000 2.458 143 F HA 0.359 4.885 4.527 -0.001 0.000 0.336 143 F C 0.351 175.726 175.800 -0.708 0.000 1.114 143 F CA -0.629 56.909 58.000 -0.770 0.000 0.987 143 F CB 1.108 39.594 39.000 -0.857 0.000 1.130 143 F HN 0.474 nan 8.300 nan 0.000 0.458 153 S N 0.312 115.980 115.700 -0.053 0.000 2.543 153 S HA 0.727 5.197 4.470 -0.001 0.000 0.271 153 S C -1.872 172.558 174.600 -0.284 0.000 1.148 153 S CA -0.620 57.402 58.200 -0.297 0.000 0.914 153 S CB 1.378 64.364 63.200 -0.355 0.000 1.096 153 S HN 0.717 nan 8.310 nan 0.000 0.471 154 K N 1.986 122.144 120.400 -0.404 0.000 2.482 154 K HA 0.728 5.047 4.320 -0.001 0.000 0.251 154 K C -1.604 174.729 176.600 -0.444 0.000 0.936 154 K CA -0.343 55.763 56.287 -0.302 0.000 0.791 154 K CB 1.719 34.152 32.500 -0.112 0.000 1.213 154 K HN 0.505 nan 8.250 nan 0.000 0.428 155 S N 1.606 117.069 115.700 -0.396 0.000 2.521 155 S HA 0.328 4.798 4.470 -0.001 0.000 0.295 155 S C -0.982 173.509 174.600 -0.182 0.000 1.098 155 S CA -0.986 56.934 58.200 -0.468 0.000 0.999 155 S CB 1.506 64.299 63.200 -0.678 0.000 1.034 155 S HN 0.746 nan 8.310 nan 0.000 0.483 156 T N -0.133 114.399 114.554 -0.037 0.000 2.934 156 T HA 0.162 4.512 4.350 -0.001 0.000 0.306 156 T C 0.001 174.708 174.700 0.013 0.000 1.042 156 T CA -0.378 61.731 62.100 0.015 0.000 1.145 156 T CB 0.081 68.973 68.868 0.041 0.000 0.982 156 T HN 0.644 nan 8.240 nan 0.000 0.544 157 E N 2.318 122.488 120.200 -0.049 0.000 2.265 157 E HA 0.251 4.600 4.350 -0.001 0.000 0.272 157 E C -0.321 176.185 176.600 -0.157 0.000 1.067 157 E CA -0.370 55.986 56.400 -0.072 0.000 0.900 157 E CB 0.001 29.667 29.700 -0.056 0.000 1.017 157 E HN 0.610 nan 8.360 nan 0.000 0.431 158 I N 4.937 125.354 120.570 -0.255 0.000 2.452 158 I HA 0.066 4.236 4.170 -0.001 0.000 0.287 158 I C 0.308 176.140 176.117 -0.476 0.000 1.079 158 I CA -0.241 60.723 61.300 -0.561 0.000 1.387 158 I CB 0.617 38.025 38.000 -0.988 0.000 1.404 158 I HN 0.337 nan 8.210 nan 0.000 0.522 159 K N 6.661 126.841 120.400 -0.366 0.000 2.142 159 K HA 0.191 4.510 4.320 -0.001 0.000 0.250 159 K C -0.780 175.744 176.600 -0.126 0.000 1.148 159 K CA -0.163 56.024 56.287 -0.166 0.000 1.040 159 K CB -0.054 32.400 32.500 -0.078 0.000 1.569 159 K HN 0.336 nan 8.250 nan 0.000 0.361 190 F N 1.987 122.079 119.950 0.237 0.000 2.456 190 F HA 0.043 4.569 4.527 -0.001 0.000 0.298 190 F C 2.420 178.290 175.800 0.116 0.000 1.104 190 F CA 1.704 59.775 58.000 0.118 0.000 1.435 190 F CB -0.805 38.347 39.000 0.253 0.000 1.078 190 F HN 0.147 nan 8.300 nan 0.000 0.546 191 T N -3.716 110.999 114.554 0.267 0.000 3.055 191 T HA -0.199 4.150 4.350 -0.001 0.000 0.265 191 T C 1.587 176.362 174.700 0.125 0.000 1.111 191 T CA 0.500 62.702 62.100 0.171 0.000 1.118 191 T CB -0.712 68.245 68.868 0.148 0.000 0.909 191 T HN 0.540 nan 8.240 nan 0.000 0.501 192 W N 0.663 121.921 121.300 -0.071 0.000 2.518 192 W HA 0.291 4.950 4.660 -0.001 0.000 0.273 192 W C 1.402 177.815 176.519 -0.177 0.000 1.247 192 W CA -0.657 56.609 57.345 -0.131 0.000 1.288 192 W CB -0.380 28.968 29.460 -0.187 0.000 1.107 192 W HN 0.178 nan 8.180 nan 0.000 0.586 193 F N 1.535 121.191 119.950 -0.490 0.000 2.259 193 F HA -0.005 4.521 4.527 -0.001 0.000 0.298 193 F C 1.644 177.145 175.800 -0.499 0.000 1.088 193 F CA 1.662 59.239 58.000 -0.706 0.000 1.358 193 F CB -0.660 38.039 39.000 -0.502 0.000 1.040 193 F HN -0.379 nan 8.300 nan 0.000 0.505 202 D N 1.168 121.684 120.400 0.193 0.000 2.160 202 D HA -0.179 4.460 4.640 -0.001 0.000 0.189 202 D C 1.602 177.915 176.300 0.023 0.000 1.003 202 D CA 2.075 56.098 54.000 0.038 0.000 0.846 202 D CB -0.209 40.614 40.800 0.037 0.000 0.949 202 D HN 0.663 nan 8.370 nan 0.000 0.446 203 E N -0.327 119.917 120.200 0.073 0.000 2.017 203 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 203 E C 2.010 178.576 176.600 -0.057 0.000 0.997 203 E CA 0.480 56.885 56.400 0.008 0.000 0.804 203 E CB -0.275 29.431 29.700 0.011 0.000 0.757 203 E HN 0.126 nan 8.360 nan 0.000 0.448 204 L N 0.179 121.332 121.223 -0.117 0.000 2.093 204 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 204 L C 2.109 178.841 176.870 -0.231 0.000 1.085 204 L CA 1.939 56.544 54.840 -0.391 0.000 0.755 204 L CB -0.738 40.684 42.059 -1.062 0.000 0.904 204 L HN 0.221 nan 8.230 nan 0.000 0.435 205 G N -0.945 107.924 108.800 0.115 0.000 2.469 205 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.219 205 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.219 205 G C 1.398 176.274 174.900 -0.040 0.000 1.150 205 G CA 0.894 46.074 45.100 0.133 0.000 0.763 205 G HN 0.447 nan 8.290 nan 0.000 0.561 206 E N 0.283 120.416 120.200 -0.111 0.000 2.158 206 E HA 0.003 4.353 4.350 -0.001 0.000 0.191 206 E C 2.839 179.370 176.600 -0.115 0.000 0.982 206 E CA 0.332 56.640 56.400 -0.153 0.000 0.823 206 E CB -0.528 29.100 29.700 -0.120 0.000 0.766 206 E HN 0.326 nan 8.360 nan 0.000 0.468 207 V N 1.973 121.820 119.914 -0.111 0.000 2.295 207 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 207 V C 2.431 178.463 176.094 -0.102 0.000 1.049 207 V CA 1.524 63.752 62.300 -0.121 0.000 1.024 207 V CB -0.467 31.227 31.823 -0.214 0.000 0.648 207 V HN 0.172 nan 8.190 nan 0.000 0.447 208 I N -0.176 120.340 120.570 -0.091 0.000 2.179 208 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 208 I C 2.574 178.742 176.117 0.085 0.000 1.088 208 I CA 2.107 63.435 61.300 0.046 0.000 1.357 208 I CB -0.452 37.597 38.000 0.082 0.000 1.051 208 I HN 0.280 nan 8.210 nan 0.000 0.409 209 K N 0.583 120.950 120.400 -0.054 0.000 2.057 209 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 209 K C 1.382 177.978 176.600 -0.007 0.000 1.050 209 K CA 1.884 58.078 56.287 -0.157 0.000 0.935 209 K CB 0.082 32.250 32.500 -0.552 0.000 0.715 209 K HN 0.251 nan 8.250 nan 0.000 0.439 210 D N -0.469 119.921 120.400 -0.017 0.000 2.380 210 D HA -0.024 4.616 4.640 -0.001 0.000 0.212 210 D C 0.966 177.337 176.300 0.118 0.000 1.021 210 D CA 0.700 54.720 54.000 0.034 0.000 0.884 210 D CB 0.315 41.103 40.800 -0.021 0.000 1.001 210 D HN 0.247 nan 8.370 nan 0.000 0.506 211 D N -0.197 120.290 120.400 0.144 0.000 2.652 211 D HA 0.159 4.798 4.640 -0.001 0.000 0.261 211 D C 2.096 178.602 176.300 0.345 0.000 1.024 211 D CA 0.249 54.392 54.000 0.238 0.000 0.958 211 D CB 0.531 41.475 40.800 0.241 0.000 1.113 211 D HN -0.052 nan 8.370 nan 0.000 0.471 212 I N 0.098 120.847 120.570 0.298 0.000 2.277 212 I HA -0.093 4.077 4.170 -0.001 0.000 0.243 212 I C 2.227 178.633 176.117 0.482 0.000 1.094 212 I CA 0.358 61.903 61.300 0.408 0.000 1.393 212 I CB -0.318 37.900 38.000 0.364 0.000 1.078 212 I HN 0.295 nan 8.210 nan 0.000 0.417 213 W N 3.658 125.103 121.300 0.241 0.000 2.338 213 W HA -0.150 4.510 4.660 -0.000 0.000 0.304 213 W C -0.809 175.857 176.519 0.245 0.000 1.212 213 W CA 1.686 59.156 57.345 0.208 0.000 1.264 213 W CB -1.350 28.117 29.460 0.011 0.000 1.142 213 W HN 0.072 nan 8.180 nan 0.000 0.512 214 P HA -0.155 nan 4.420 nan 0.000 0.218 214 P C 0.046 177.403 177.300 0.094 0.000 1.148 214 P CA 1.828 65.020 63.100 0.153 0.000 0.822 214 P CB -0.067 31.739 31.700 0.177 0.000 0.784 215 N N -2.263 116.515 118.700 0.131 0.000 2.946 215 N HA 0.082 4.822 4.740 -0.001 0.000 0.213 215 N C -2.274 173.344 175.510 0.180 0.000 1.440 215 N CA -1.407 51.704 53.050 0.101 0.000 0.745 215 N CB 0.249 38.770 38.487 0.057 0.000 1.471 215 N HN -0.146 nan 8.380 nan 0.000 0.569 216 P HA -0.094 nan 4.420 nan 0.000 0.221 216 P C 1.560 178.962 177.300 0.169 0.000 1.150 216 P CA 0.448 63.700 63.100 0.253 0.000 0.800 216 P CB 0.738 32.541 31.700 0.171 0.000 0.787 217 L N -0.326 120.985 121.223 0.146 0.000 2.127 217 L HA -0.180 4.160 4.340 -0.001 0.000 0.211 217 L C 2.857 179.733 176.870 0.011 0.000 1.089 217 L CA 1.466 56.373 54.840 0.111 0.000 0.757 217 L CB -0.898 41.209 42.059 0.080 0.000 0.899 217 L HN 0.094 nan 8.230 nan 0.000 0.434 218 Q N -0.634 119.120 119.800 -0.076 0.000 2.291 218 Q HA -0.207 4.132 4.340 -0.001 0.000 0.206 218 Q C 1.771 177.494 176.000 -0.461 0.000 0.976 218 Q CA 1.752 57.386 55.803 -0.283 0.000 0.875 218 Q CB 0.121 28.631 28.738 -0.380 0.000 0.927 218 Q HN 0.573 nan 8.270 nan 0.000 0.450 219 Y N -2.390 117.916 120.300 0.010 0.000 2.422 219 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 219 Y C 1.933 177.769 175.900 -0.106 0.000 1.144 219 Y CA 0.412 58.503 58.100 -0.014 0.000 1.208 219 Y CB -0.541 37.967 38.460 0.080 0.000 1.195 219 Y HN 0.055 nan 8.280 nan 0.000 0.535 220 Y N 1.243 121.452 120.300 -0.151 0.000 2.069 220 Y HA -0.312 4.237 4.550 -0.001 0.000 0.278 220 Y C 1.781 177.559 175.900 -0.203 0.000 1.175 220 Y CA 1.900 59.784 58.100 -0.360 0.000 1.134 220 Y CB -0.569 37.436 38.460 -0.758 0.000 0.965 220 Y HN 0.046 nan 8.280 nan 0.000 0.498 221 L N -0.475 120.643 121.223 -0.175 0.000 2.492 221 L HA 0.039 4.378 4.340 -0.001 0.000 0.223 221 L C -0.054 176.713 176.870 -0.171 0.000 1.132 221 L CA -0.036 54.697 54.840 -0.177 0.000 0.850 221 L CB 0.030 42.070 42.059 -0.032 0.000 0.966 221 L HN -0.041 nan 8.230 nan 0.000 0.454 222 V N 0.880 120.701 119.914 -0.155 0.000 2.250 222 V HA 0.282 4.402 4.120 -0.001 0.000 0.268 222 V C -2.010 174.028 176.094 -0.095 0.000 1.043 222 V CA -1.368 60.860 62.300 -0.120 0.000 0.814 222 V CB 0.524 32.272 31.823 -0.126 0.000 1.072 222 V HN 0.036 nan 8.190 nan 0.000 0.451 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.053 63.100 -0.079 0.000 0.800 223 P CB 0.000 31.644 31.700 -0.093 0.000 0.726