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 1vmd_1_B DATA FIRST_RESID 5 DATA SEQUENCE PRRYKIFMDK KKRIALIAHD RRKRDLLEWV SFNLGTLSKH ELYATGTTGA DATA SEQUENCE LLQEKLGLKV HRLKSGPLGG DQQIGAMIAE GKIDVLIFFW DPLEPQAHDV DATA SEQUENCE DVKALIRIAT VYNIPVAITR STADFLISSP LMNDVYEKIQ IDYEEELERR DATA SEQUENCE IRKVVE 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.262 177.300 -0.064 0.000 1.155 5 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 5 P CB 0.000 31.644 31.700 -0.093 0.000 0.726 6 R N 1.306 121.782 120.500 -0.039 0.000 2.594 6 R HA 0.589 4.929 4.340 -0.001 0.000 0.272 6 R C 0.281 176.576 176.300 -0.008 0.000 1.074 6 R CA -0.194 55.898 56.100 -0.013 0.000 1.105 6 R CB -0.193 30.112 30.300 0.009 0.000 1.008 6 R HN 0.421 nan 8.270 nan 0.000 0.472 7 R N 1.938 122.430 120.500 -0.013 0.000 2.255 7 R HA 0.348 4.687 4.340 -0.001 0.000 0.326 7 R C -0.829 175.492 176.300 0.035 0.000 0.986 7 R CA -0.837 55.232 56.100 -0.051 0.000 0.847 7 R CB 0.183 30.434 30.300 -0.081 0.000 1.111 7 R HN 0.827 nan 8.270 nan 0.000 0.452 8 Y N -1.448 118.789 120.300 -0.106 0.000 2.598 8 Y HA 0.668 5.218 4.550 -0.001 0.000 0.340 8 Y C -0.598 175.227 175.900 -0.125 0.000 1.038 8 Y CA -1.425 56.614 58.100 -0.102 0.000 1.100 8 Y CB 1.671 40.075 38.460 -0.093 0.000 1.281 8 Y HN 0.243 nan 8.280 nan 0.000 0.488 9 K N 2.817 123.176 120.400 -0.068 0.000 2.183 9 K HA 0.613 4.932 4.320 -0.001 0.000 0.274 9 K C -1.311 175.080 176.600 -0.348 0.000 1.009 9 K CA -0.385 55.751 56.287 -0.252 0.000 0.888 9 K CB 1.490 33.839 32.500 -0.253 0.000 1.078 9 K HN 0.673 nan 8.250 nan 0.000 0.459 10 I N 3.433 123.757 120.570 -0.411 0.000 2.498 10 I HA 0.305 4.474 4.170 -0.001 0.000 0.290 10 I C -0.868 174.984 176.117 -0.441 0.000 1.032 10 I CA -0.958 60.120 61.300 -0.370 0.000 1.073 10 I CB 1.188 39.074 38.000 -0.190 0.000 1.251 10 I HN 0.371 nan 8.210 nan 0.000 0.426 11 F N 5.939 125.835 119.950 -0.090 0.000 2.410 11 F HA 0.428 4.955 4.527 -0.000 0.000 0.348 11 F C 0.358 176.033 175.800 -0.208 0.000 1.106 11 F CA -0.534 57.376 58.000 -0.149 0.000 1.163 11 F CB 0.657 39.613 39.000 -0.074 0.000 1.129 11 F HN 0.144 nan 8.300 nan 0.000 0.516 12 M N 1.666 121.127 119.600 -0.233 0.000 2.478 12 M HA 0.256 4.736 4.480 -0.001 0.000 0.327 12 M C -0.332 175.919 176.300 -0.082 0.000 1.187 12 M CA -0.883 54.255 55.300 -0.271 0.000 1.022 12 M CB 1.318 33.505 32.600 -0.689 0.000 1.629 12 M HN 0.478 nan 8.290 nan 0.000 0.461 13 D N 0.803 121.214 120.400 0.018 0.000 2.358 13 D HA 0.173 4.813 4.640 -0.001 0.000 0.244 13 D C 0.898 177.283 176.300 0.141 0.000 1.163 13 D CA 0.061 54.107 54.000 0.076 0.000 0.945 13 D CB 1.207 42.053 40.800 0.077 0.000 1.152 13 D HN 0.436 nan 8.370 nan 0.000 0.451 14 K N 0.680 121.160 120.400 0.134 0.000 2.057 14 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 14 K C 0.575 177.314 176.600 0.231 0.000 1.049 14 K CA 0.882 57.270 56.287 0.167 0.000 0.931 14 K CB -0.026 32.538 32.500 0.107 0.000 0.714 14 K HN 0.249 nan 8.250 nan 0.000 0.440 15 K N 1.923 122.433 120.400 0.184 0.000 2.276 15 K HA 0.079 4.398 4.320 -0.001 0.000 0.285 15 K C -0.823 175.957 176.600 0.300 0.000 1.062 15 K CA -0.244 56.186 56.287 0.238 0.000 0.918 15 K CB 0.738 33.303 32.500 0.108 0.000 1.055 15 K HN -0.265 nan 8.250 nan 0.000 0.477 16 K N 2.465 123.155 120.400 0.482 0.000 2.095 16 K HA 0.332 4.651 4.320 -0.001 0.000 0.252 16 K C -0.623 176.122 176.600 0.241 0.000 0.977 16 K CA -0.438 55.999 56.287 0.251 0.000 0.900 16 K CB 1.249 33.782 32.500 0.055 0.000 1.060 16 K HN 0.420 nan 8.250 nan 0.000 0.449 17 R N 1.925 122.529 120.500 0.175 0.000 2.275 17 R HA 0.439 4.778 4.340 -0.001 0.000 0.326 17 R C -0.534 175.862 176.300 0.160 0.000 0.973 17 R CA -0.217 56.009 56.100 0.210 0.000 0.854 17 R CB 0.464 30.832 30.300 0.113 0.000 1.156 17 R HN 0.468 nan 8.270 nan 0.000 0.487 18 I N 2.348 123.067 120.570 0.248 0.000 2.362 18 I HA 0.368 4.538 4.170 -0.001 0.000 0.289 18 I C 0.135 176.377 176.117 0.209 0.000 0.994 18 I CA -0.780 60.624 61.300 0.174 0.000 1.158 18 I CB 1.945 40.035 38.000 0.151 0.000 1.315 18 I HN 0.556 nan 8.210 nan 0.000 0.451 19 A N 8.138 131.023 122.820 0.109 0.000 2.309 19 A HA 0.729 5.048 4.320 -0.001 0.000 0.290 19 A C -0.562 177.042 177.584 0.033 0.000 1.206 19 A CA -0.303 51.779 52.037 0.075 0.000 0.850 19 A CB 0.257 19.251 19.000 -0.009 0.000 1.118 19 A HN 0.715 nan 8.150 nan 0.000 0.523 20 L N 3.850 125.087 121.223 0.024 0.000 2.305 20 L HA 0.610 4.949 4.340 -0.001 0.000 0.284 20 L C -0.643 176.164 176.870 -0.104 0.000 1.013 20 L CA -0.055 54.765 54.840 -0.033 0.000 0.819 20 L CB 1.277 43.342 42.059 0.011 0.000 1.227 20 L HN 0.588 nan 8.230 nan 0.000 0.417 21 I N 2.628 123.087 120.570 -0.186 0.000 2.686 21 I HA 0.788 4.958 4.170 -0.001 0.000 0.295 21 I C -0.575 175.454 176.117 -0.146 0.000 1.114 21 I CA -0.661 60.456 61.300 -0.304 0.000 1.038 21 I CB 2.325 39.843 38.000 -0.804 0.000 1.238 21 I HN 0.631 nan 8.210 nan 0.000 0.420 22 A N 4.016 126.827 122.820 -0.014 0.000 2.427 22 A HA 0.544 4.864 4.320 -0.001 0.000 0.298 22 A C -0.935 176.856 177.584 0.345 0.000 1.036 22 A CA -0.478 51.684 52.037 0.209 0.000 0.701 22 A CB 0.775 19.852 19.000 0.129 0.000 1.250 22 A HN 0.843 nan 8.150 nan 0.000 0.412 23 H N 0.826 120.121 119.070 0.376 0.000 2.913 23 H HA -0.031 4.525 4.556 -0.001 0.000 0.365 23 H C 0.274 175.718 175.328 0.194 0.000 1.155 23 H CA -0.145 56.080 56.048 0.295 0.000 1.417 23 H CB 0.949 30.898 29.762 0.312 0.000 1.386 23 H HN 0.762 nan 8.280 nan 0.000 0.614 24 D N 1.481 122.027 120.400 0.243 0.000 2.123 24 D HA -0.136 4.503 4.640 -0.001 0.000 0.196 24 D C 1.668 178.057 176.300 0.148 0.000 0.992 24 D CA 1.388 55.493 54.000 0.175 0.000 0.833 24 D CB -0.020 40.874 40.800 0.157 0.000 0.954 24 D HN 0.503 nan 8.370 nan 0.000 0.455 25 R N 0.127 120.710 120.500 0.139 0.000 2.323 25 R HA 0.120 4.459 4.340 -0.001 0.000 0.198 25 R C 1.232 177.609 176.300 0.129 0.000 0.988 25 R CA 0.249 56.414 56.100 0.108 0.000 1.041 25 R CB 0.369 30.713 30.300 0.073 0.000 0.926 25 R HN -0.012 nan 8.270 nan 0.000 0.476 26 R N 0.144 120.756 120.500 0.187 0.000 2.397 26 R HA 0.142 4.482 4.340 -0.001 0.000 0.241 26 R C 1.313 177.749 176.300 0.228 0.000 0.914 26 R CA 0.089 56.323 56.100 0.223 0.000 1.071 26 R CB 0.217 30.693 30.300 0.292 0.000 1.116 26 R HN 0.128 nan 8.270 nan 0.000 0.524 27 K N 0.811 121.316 120.400 0.175 0.000 2.044 27 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 27 K C 2.027 178.701 176.600 0.123 0.000 1.049 27 K CA 1.785 58.150 56.287 0.130 0.000 0.927 27 K CB -0.042 32.522 32.500 0.108 0.000 0.713 27 K HN -0.115 nan 8.250 nan 0.000 0.443 28 R N 1.515 122.091 120.500 0.126 0.000 2.081 28 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 28 R C 1.569 177.974 176.300 0.174 0.000 1.131 28 R CA 1.873 58.048 56.100 0.125 0.000 0.960 28 R CB -0.329 30.035 30.300 0.106 0.000 0.856 28 R HN 0.203 nan 8.270 nan 0.000 0.436 29 D N 0.140 120.671 120.400 0.218 0.000 2.123 29 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 29 D C 1.789 178.348 176.300 0.431 0.000 0.992 29 D CA 1.297 55.489 54.000 0.322 0.000 0.833 29 D CB -0.241 40.766 40.800 0.344 0.000 0.954 29 D HN 0.208 nan 8.370 nan 0.000 0.455 30 L N 0.801 122.196 121.223 0.286 0.000 2.093 30 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 30 L C 2.094 179.062 176.870 0.162 0.000 1.085 30 L CA 1.041 55.878 54.840 -0.004 0.000 0.755 30 L CB -0.632 41.234 42.059 -0.321 0.000 0.904 30 L HN -0.034 nan 8.230 nan 0.000 0.435 31 L N -0.047 121.259 121.223 0.139 0.000 2.042 31 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 31 L C 2.348 179.307 176.870 0.148 0.000 1.076 31 L CA 1.939 56.849 54.840 0.117 0.000 0.749 31 L CB -0.913 41.196 42.059 0.083 0.000 0.893 31 L HN 0.454 nan 8.230 nan 0.000 0.432 32 E N -1.829 118.503 120.200 0.219 0.000 2.106 32 E HA -0.267 4.082 4.350 -0.001 0.000 0.192 32 E C 1.897 178.747 176.600 0.416 0.000 0.984 32 E CA 1.398 57.960 56.400 0.271 0.000 0.806 32 E CB -0.442 29.452 29.700 0.323 0.000 0.750 32 E HN 0.693 nan 8.360 nan 0.000 0.458 33 W N 1.347 122.813 121.300 0.276 0.000 2.379 33 W HA -0.181 4.479 4.660 -0.001 0.000 0.307 33 W C 2.057 178.695 176.519 0.199 0.000 1.200 33 W CA 1.144 58.663 57.345 0.291 0.000 1.297 33 W CB -0.263 29.405 29.460 0.347 0.000 1.140 33 W HN -0.219 nan 8.180 nan 0.000 0.507 34 V N 1.216 121.266 119.914 0.227 0.000 2.295 34 V HA -0.364 3.755 4.120 -0.001 0.000 0.246 34 V C 2.665 178.699 176.094 -0.100 0.000 1.049 34 V CA 2.443 64.740 62.300 -0.005 0.000 1.024 34 V CB -1.555 30.332 31.823 0.107 0.000 0.648 34 V HN 0.416 nan 8.190 nan 0.000 0.447 35 S N -0.018 115.651 115.700 -0.052 0.000 2.374 35 S HA -0.265 4.205 4.470 -0.001 0.000 0.227 35 S C 1.936 176.410 174.600 -0.209 0.000 1.037 35 S CA 1.950 60.060 58.200 -0.149 0.000 1.024 35 S CB -0.897 62.174 63.200 -0.214 0.000 0.861 35 S HN 0.526 nan 8.310 nan 0.000 0.456 36 F N 2.027 121.898 119.950 -0.132 0.000 2.456 36 F HA 0.237 4.763 4.527 -0.001 0.000 0.298 36 F C 1.868 177.534 175.800 -0.223 0.000 1.104 36 F CA 0.448 58.360 58.000 -0.147 0.000 1.435 36 F CB 0.038 38.969 39.000 -0.114 0.000 1.078 36 F HN 0.277 nan 8.300 nan 0.000 0.546 37 N N 0.296 118.877 118.700 -0.198 0.000 2.328 37 N HA 0.177 4.917 4.740 -0.001 0.000 0.247 37 N C 1.442 176.837 175.510 -0.193 0.000 1.165 37 N CA 0.096 52.976 53.050 -0.284 0.000 0.873 37 N CB 0.575 38.663 38.487 -0.665 0.000 1.125 37 N HN 0.314 nan 8.380 nan 0.000 0.513 38 L N 0.061 121.210 121.223 -0.125 0.000 2.056 38 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 38 L C 2.490 179.332 176.870 -0.047 0.000 1.078 38 L CA 1.287 56.078 54.840 -0.082 0.000 0.749 38 L CB -0.526 41.489 42.059 -0.074 0.000 0.901 38 L HN 0.239 nan 8.230 nan 0.000 0.433 39 G N -0.707 108.069 108.800 -0.041 0.000 2.469 39 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 39 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 39 G C 1.560 176.457 174.900 -0.004 0.000 1.150 39 G CA 1.505 46.592 45.100 -0.022 0.000 0.763 39 G HN 0.294 nan 8.290 nan 0.000 0.561 40 T N 0.958 115.515 114.554 0.005 0.000 2.851 40 T HA 0.077 4.426 4.350 -0.001 0.000 0.262 40 T C 2.424 177.212 174.700 0.146 0.000 1.043 40 T CA 0.597 62.736 62.100 0.065 0.000 1.140 40 T CB -0.135 68.768 68.868 0.058 0.000 0.872 40 T HN 0.134 nan 8.240 nan 0.000 0.446 41 L N 1.825 123.099 121.223 0.085 0.000 2.201 41 L HA -0.060 4.279 4.340 -0.001 0.000 0.212 41 L C 2.759 179.705 176.870 0.126 0.000 1.105 41 L CA 1.070 55.996 54.840 0.143 0.000 0.775 41 L CB -0.609 41.479 42.059 0.049 0.000 0.913 41 L HN 0.361 nan 8.230 nan 0.000 0.440 42 S N -0.601 115.127 115.700 0.046 0.000 2.474 42 S HA -0.156 4.314 4.470 -0.001 0.000 0.235 42 S C 1.735 176.321 174.600 -0.024 0.000 0.997 42 S CA 0.641 58.846 58.200 0.009 0.000 0.949 42 S CB -0.276 62.915 63.200 -0.015 0.000 0.766 42 S HN 0.409 nan 8.310 nan 0.000 0.517 43 K N 0.439 120.796 120.400 -0.073 0.000 2.504 43 K HA 0.109 4.428 4.320 -0.001 0.000 0.195 43 K C 0.401 176.744 176.600 -0.428 0.000 1.036 43 K CA 0.562 56.693 56.287 -0.261 0.000 0.984 43 K CB -0.000 32.265 32.500 -0.391 0.000 0.788 43 K HN 0.592 nan 8.250 nan 0.000 0.488 44 H N -0.014 119.087 119.070 0.052 0.000 2.754 44 H HA 0.274 4.830 4.556 -0.001 0.000 0.352 44 H C -0.785 174.590 175.328 0.079 0.000 1.213 44 H CA -0.754 55.340 56.048 0.077 0.000 1.244 44 H CB 1.340 31.160 29.762 0.097 0.000 1.843 44 H HN -0.088 nan 8.280 nan 0.000 0.587 45 E N 1.278 121.626 120.200 0.245 0.000 2.174 45 E HA 0.344 4.694 4.350 -0.001 0.000 0.282 45 E C -0.808 175.910 176.600 0.197 0.000 0.992 45 E CA -0.453 56.054 56.400 0.179 0.000 0.803 45 E CB 0.820 30.643 29.700 0.207 0.000 1.090 45 E HN 0.230 nan 8.360 nan 0.000 0.396 46 L N 4.424 125.691 121.223 0.073 0.000 2.329 46 L HA 0.506 4.846 4.340 -0.001 0.000 0.279 46 L C -1.053 175.776 176.870 -0.068 0.000 1.014 46 L CA -0.906 53.987 54.840 0.089 0.000 0.814 46 L CB 0.804 42.901 42.059 0.064 0.000 1.257 46 L HN 0.557 nan 8.230 nan 0.000 0.424 47 Y N 1.190 121.558 120.300 0.112 0.000 2.512 47 Y HA 0.796 5.346 4.550 -0.001 0.000 0.348 47 Y C -0.014 175.909 175.900 0.038 0.000 0.990 47 Y CA -0.762 57.391 58.100 0.088 0.000 1.033 47 Y CB 2.423 40.903 38.460 0.034 0.000 1.259 47 Y HN 0.626 nan 8.280 nan 0.000 0.461 48 A N 0.547 123.469 122.820 0.169 0.000 2.594 48 A HA 0.658 4.978 4.320 -0.001 0.000 0.295 48 A C -0.416 177.196 177.584 0.046 0.000 1.071 48 A CA -0.697 51.383 52.037 0.071 0.000 0.685 48 A CB 0.598 19.620 19.000 0.036 0.000 1.285 48 A HN 0.757 nan 8.150 nan 0.000 0.405 49 T N -0.340 114.213 114.554 -0.002 0.000 2.795 49 T HA 0.390 4.739 4.350 -0.001 0.000 0.314 49 T C 1.585 176.288 174.700 0.005 0.000 1.069 49 T CA 0.351 62.446 62.100 -0.009 0.000 1.071 49 T CB 0.539 69.382 68.868 -0.041 0.000 0.988 49 T HN 1.710 nan 8.240 nan 0.000 0.543 50 G N 0.868 109.671 108.800 0.006 0.000 2.529 50 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 50 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 50 G C 1.485 176.388 174.900 0.006 0.000 1.177 50 G CA 1.399 46.503 45.100 0.007 0.000 0.773 50 G HN 0.794 nan 8.290 nan 0.000 0.573 51 T N 0.258 114.815 114.554 0.007 0.000 2.894 51 T HA -0.007 4.343 4.350 -0.001 0.000 0.258 51 T C 2.628 177.337 174.700 0.016 0.000 1.043 51 T CA 1.485 63.592 62.100 0.011 0.000 1.141 51 T CB -0.490 68.387 68.868 0.014 0.000 0.873 51 T HN 0.254 nan 8.240 nan 0.000 0.449 52 T N 1.579 116.143 114.554 0.018 0.000 2.699 52 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 52 T C 2.267 176.973 174.700 0.009 0.000 1.036 52 T CA 1.509 63.618 62.100 0.015 0.000 1.147 52 T CB -0.879 67.990 68.868 0.001 0.000 0.862 52 T HN 0.524 nan 8.240 nan 0.000 0.446 53 G N 0.970 109.774 108.800 0.007 0.000 2.418 53 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.217 53 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.217 53 G C 1.853 176.751 174.900 -0.003 0.000 1.158 53 G CA 0.897 46.000 45.100 0.004 0.000 0.771 53 G HN 0.588 nan 8.290 nan 0.000 0.545 54 A N 0.395 123.215 122.820 -0.001 0.000 1.908 54 A HA 0.016 4.336 4.320 -0.001 0.000 0.218 54 A C 2.366 179.949 177.584 -0.003 0.000 1.181 54 A CA 1.719 53.753 52.037 -0.005 0.000 0.627 54 A CB -0.440 18.559 19.000 -0.002 0.000 0.818 54 A HN 0.440 nan 8.150 nan 0.000 0.445 55 L N -0.422 120.804 121.223 0.005 0.000 2.046 55 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 55 L C 2.288 179.161 176.870 0.005 0.000 1.077 55 L CA 1.560 56.406 54.840 0.009 0.000 0.747 55 L CB -0.345 41.727 42.059 0.020 0.000 0.896 55 L HN 0.406 nan 8.230 nan 0.000 0.432 56 L N -1.182 120.043 121.223 0.004 0.000 2.056 56 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 56 L C 2.620 179.481 176.870 -0.014 0.000 1.078 56 L CA 1.328 56.167 54.840 -0.001 0.000 0.749 56 L CB -0.547 41.514 42.059 0.003 0.000 0.901 56 L HN 0.363 nan 8.230 nan 0.000 0.433 57 Q N -0.319 119.469 119.800 -0.020 0.000 2.050 57 Q HA -0.270 4.069 4.340 -0.001 0.000 0.202 57 Q C 2.140 178.125 176.000 -0.024 0.000 0.980 57 Q CA 1.892 57.677 55.803 -0.029 0.000 0.840 57 Q CB -0.141 28.576 28.738 -0.034 0.000 0.898 57 Q HN 0.479 nan 8.270 nan 0.000 0.424 58 E N 0.638 120.827 120.200 -0.017 0.000 2.031 58 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 58 E C 1.691 178.281 176.600 -0.015 0.000 0.994 58 E CA 0.965 57.356 56.400 -0.014 0.000 0.800 58 E CB 0.239 29.934 29.700 -0.008 0.000 0.752 58 E HN 0.038 nan 8.360 nan 0.000 0.447 59 K N -0.059 120.333 120.400 -0.012 0.000 2.228 59 K HA 0.006 4.325 4.320 -0.001 0.000 0.202 59 K C 1.880 178.465 176.600 -0.025 0.000 1.051 59 K CA 0.739 57.017 56.287 -0.015 0.000 0.960 59 K CB 0.204 32.700 32.500 -0.006 0.000 0.743 59 K HN 0.311 nan 8.250 nan 0.000 0.458 60 L N -1.009 120.198 121.223 -0.027 0.000 2.966 60 L HA 0.240 4.580 4.340 -0.001 0.000 0.262 60 L C 0.749 177.597 176.870 -0.037 0.000 1.165 60 L CA 0.125 54.944 54.840 -0.036 0.000 0.978 60 L CB 0.428 42.465 42.059 -0.036 0.000 1.337 60 L HN 0.219 nan 8.230 nan 0.000 0.563 61 G N 1.825 110.604 108.800 -0.034 0.000 2.225 61 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.267 61 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.267 61 G C -0.137 174.737 174.900 -0.043 0.000 1.024 61 G CA 0.183 45.260 45.100 -0.037 0.000 0.784 61 G HN 0.161 nan 8.290 nan 0.000 0.507 62 L N -0.037 121.161 121.223 -0.042 0.000 2.349 62 L HA 0.549 4.889 4.340 -0.001 0.000 0.275 62 L C 0.890 177.720 176.870 -0.066 0.000 1.115 62 L CA -0.494 54.318 54.840 -0.046 0.000 0.820 62 L CB 1.012 43.052 42.059 -0.033 0.000 1.135 62 L HN 0.176 nan 8.230 nan 0.000 0.445 63 K N 4.088 124.438 120.400 -0.083 0.000 2.171 63 K HA 0.334 4.654 4.320 -0.001 0.000 0.274 63 K C -1.194 175.300 176.600 -0.177 0.000 1.110 63 K CA -0.146 56.059 56.287 -0.136 0.000 0.952 63 K CB 0.200 32.622 32.500 -0.130 0.000 1.309 63 K HN 0.490 nan 8.250 nan 0.000 0.414 64 V N 5.470 125.276 119.914 -0.179 0.000 2.604 64 V HA 0.265 4.385 4.120 -0.001 0.000 0.305 64 V C -0.778 175.176 176.094 -0.233 0.000 1.043 64 V CA -0.806 61.397 62.300 -0.162 0.000 0.888 64 V CB 1.430 33.219 31.823 -0.057 0.000 0.995 64 V HN 0.749 nan 8.190 nan 0.000 0.429 65 H N 6.322 125.248 119.070 -0.241 0.000 2.878 65 H HA 0.318 4.874 4.556 -0.001 0.000 0.290 65 H C 0.010 175.308 175.328 -0.050 0.000 1.065 65 H CA -0.039 55.893 56.048 -0.193 0.000 1.477 65 H CB 0.573 30.106 29.762 -0.383 0.000 1.484 65 H HN 0.491 nan 8.280 nan 0.000 0.504 66 R N 3.476 124.018 120.500 0.070 0.000 2.297 66 R HA 0.335 4.675 4.340 -0.001 0.000 0.308 66 R C 0.090 176.439 176.300 0.083 0.000 1.029 66 R CA -0.432 55.704 56.100 0.059 0.000 0.929 66 R CB 1.103 31.416 30.300 0.021 0.000 1.046 66 R HN 0.424 nan 8.270 nan 0.000 0.461 67 L N 1.963 123.232 121.223 0.077 0.000 2.492 67 L HA 0.435 4.774 4.340 -0.001 0.000 0.263 67 L C 0.403 177.292 176.870 0.031 0.000 1.062 67 L CA -1.035 53.841 54.840 0.061 0.000 0.817 67 L CB 0.667 42.762 42.059 0.060 0.000 1.441 67 L HN 0.389 nan 8.230 nan 0.000 0.493 68 K N 0.094 120.506 120.400 0.020 0.000 2.397 68 K HA 0.031 4.351 4.320 -0.001 0.000 0.265 68 K C 0.088 176.689 176.600 0.003 0.000 0.982 68 K CA 0.015 56.307 56.287 0.009 0.000 0.931 68 K CB 0.404 32.907 32.500 0.005 0.000 0.943 68 K HN 0.424 nan 8.250 nan 0.000 0.501 69 S N 0.832 116.531 115.700 -0.002 0.000 2.558 69 S HA -0.017 4.452 4.470 -0.001 0.000 0.293 69 S C 1.577 176.175 174.600 -0.002 0.000 1.292 69 S CA 0.151 58.347 58.200 -0.006 0.000 1.063 69 S CB 0.434 63.622 63.200 -0.019 0.000 0.831 69 S HN 0.684 nan 8.310 nan 0.000 0.499 70 G N 5.659 114.460 108.800 0.003 0.000 2.491 70 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 70 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 70 G C -1.142 173.775 174.900 0.027 0.000 1.180 70 G CA 0.826 45.931 45.100 0.008 0.000 0.774 70 G HN 0.663 nan 8.290 nan 0.000 0.562 71 P HA 0.106 nan 4.420 nan 0.000 0.234 71 P C 1.025 178.336 177.300 0.018 0.000 1.167 71 P CA 0.646 63.772 63.100 0.044 0.000 0.763 71 P CB 0.035 31.765 31.700 0.051 0.000 0.835 72 L N -2.189 119.036 121.223 0.004 0.000 2.965 72 L HA 0.474 4.813 4.340 -0.001 0.000 0.254 72 L C 1.199 178.070 176.870 0.002 0.000 1.220 72 L CA 0.232 55.071 54.840 -0.001 0.000 1.023 72 L CB -0.270 41.783 42.059 -0.011 0.000 1.355 72 L HN 0.096 nan 8.230 nan 0.000 0.545 73 G N -0.636 108.167 108.800 0.005 0.000 2.229 73 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.189 73 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.189 73 G C 0.938 175.837 174.900 -0.002 0.000 1.000 73 G CA -0.084 45.017 45.100 0.003 0.000 0.663 73 G HN 0.374 nan 8.290 nan 0.000 0.493 74 G N 1.630 110.429 108.800 -0.003 0.000 2.432 74 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.219 74 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.219 74 G C 1.444 176.331 174.900 -0.021 0.000 1.135 74 G CA 2.031 47.125 45.100 -0.009 0.000 0.767 74 G HN 0.723 nan 8.290 nan 0.000 0.550 75 D N 0.856 121.247 120.400 -0.016 0.000 2.117 75 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 75 D C 2.159 178.449 176.300 -0.016 0.000 0.987 75 D CA 1.218 55.206 54.000 -0.019 0.000 0.829 75 D CB -0.773 40.035 40.800 0.014 0.000 0.961 75 D HN 0.432 nan 8.370 nan 0.000 0.460 76 Q N 0.026 119.821 119.800 -0.009 0.000 2.172 76 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 76 Q C 2.437 178.421 176.000 -0.026 0.000 0.964 76 Q CA 0.866 56.662 55.803 -0.013 0.000 0.855 76 Q CB -0.192 28.543 28.738 -0.006 0.000 0.918 76 Q HN 0.497 nan 8.270 nan 0.000 0.444 77 Q N 0.652 120.436 119.800 -0.026 0.000 2.061 77 Q HA -0.166 4.174 4.340 -0.001 0.000 0.204 77 Q C 2.117 178.082 176.000 -0.059 0.000 0.984 77 Q CA 1.261 57.043 55.803 -0.035 0.000 0.846 77 Q CB -0.139 28.586 28.738 -0.021 0.000 0.902 77 Q HN 0.398 nan 8.270 nan 0.000 0.421 78 I N 0.039 120.573 120.570 -0.060 0.000 2.226 78 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 78 I C 2.298 178.364 176.117 -0.085 0.000 1.100 78 I CA 1.126 62.376 61.300 -0.084 0.000 1.374 78 I CB -0.539 37.414 38.000 -0.079 0.000 1.057 78 I HN 0.298 nan 8.210 nan 0.000 0.413 79 G N 0.394 109.159 108.800 -0.058 0.000 2.421 79 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 79 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 79 G C 1.876 176.731 174.900 -0.076 0.000 1.171 79 G CA 0.801 45.871 45.100 -0.050 0.000 0.775 79 G HN 0.483 nan 8.290 nan 0.000 0.543 80 A N 0.736 123.513 122.820 -0.072 0.000 1.883 80 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 80 A C 2.483 179.988 177.584 -0.132 0.000 1.186 80 A CA 2.061 54.046 52.037 -0.087 0.000 0.624 80 A CB -0.413 18.549 19.000 -0.063 0.000 0.822 80 A HN 0.396 nan 8.150 nan 0.000 0.444 81 M N -0.817 118.700 119.600 -0.139 0.000 2.159 81 M HA -0.082 4.397 4.480 -0.001 0.000 0.263 81 M C 2.075 178.249 176.300 -0.209 0.000 1.063 81 M CA 1.399 56.591 55.300 -0.180 0.000 1.110 81 M CB -0.523 31.945 32.600 -0.220 0.000 1.374 81 M HN 0.409 nan 8.290 nan 0.000 0.411 82 I N 0.242 120.697 120.570 -0.192 0.000 2.127 82 I HA -0.306 3.863 4.170 -0.001 0.000 0.241 82 I C 2.691 178.566 176.117 -0.404 0.000 1.075 82 I CA 1.502 62.678 61.300 -0.207 0.000 1.334 82 I CB -0.613 37.318 38.000 -0.116 0.000 1.040 82 I HN 0.274 nan 8.210 nan 0.000 0.405 83 A N 0.071 122.603 122.820 -0.480 0.000 1.972 83 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 83 A C 2.091 179.298 177.584 -0.628 0.000 1.169 83 A CA 1.547 53.047 52.037 -0.895 0.000 0.635 83 A CB -0.541 18.216 19.000 -0.405 0.000 0.810 83 A HN 0.469 nan 8.150 nan 0.000 0.446 84 E N -1.491 118.509 120.200 -0.333 0.000 2.511 84 E HA 0.234 4.584 4.350 -0.001 0.000 0.196 84 E C 1.132 177.626 176.600 -0.176 0.000 1.066 84 E CA 0.303 56.581 56.400 -0.203 0.000 0.871 84 E CB -0.146 29.470 29.700 -0.140 0.000 0.863 84 E HN 0.735 nan 8.360 nan 0.000 0.520 85 G N 1.603 110.272 108.800 -0.218 0.000 2.148 85 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.254 85 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.254 85 G C 0.820 175.652 174.900 -0.114 0.000 0.981 85 G CA 0.690 45.710 45.100 -0.133 0.000 0.670 85 G HN 0.272 nan 8.290 nan 0.000 0.528 86 K N -0.842 119.465 120.400 -0.155 0.000 2.361 86 K HA 0.318 4.637 4.320 -0.001 0.000 0.196 86 K C 0.660 177.104 176.600 -0.260 0.000 1.039 86 K CA 0.416 56.592 56.287 -0.184 0.000 1.001 86 K CB 0.541 32.915 32.500 -0.210 0.000 0.795 86 K HN 0.360 nan 8.250 nan 0.000 0.495 87 I N 1.851 122.288 120.570 -0.220 0.000 2.498 87 I HA 0.057 4.226 4.170 -0.001 0.000 0.290 87 I C -0.562 175.507 176.117 -0.079 0.000 1.032 87 I CA -0.558 60.629 61.300 -0.189 0.000 1.073 87 I CB 1.774 39.649 38.000 -0.208 0.000 1.251 87 I HN 0.078 nan 8.210 nan 0.000 0.426 88 D N 4.280 124.673 120.400 -0.013 0.000 2.540 88 D HA 0.234 4.873 4.640 -0.001 0.000 0.229 88 D C -0.353 175.994 176.300 0.078 0.000 1.250 88 D CA -0.065 53.961 54.000 0.044 0.000 0.817 88 D CB 0.632 41.474 40.800 0.070 0.000 1.060 88 D HN 0.081 nan 8.370 nan 0.000 0.508 89 V N 0.760 120.706 119.914 0.055 0.000 2.777 89 V HA 0.416 4.536 4.120 -0.001 0.000 0.306 89 V C -1.530 174.593 176.094 0.047 0.000 1.112 89 V CA -0.985 61.349 62.300 0.058 0.000 0.917 89 V CB 2.368 34.223 31.823 0.053 0.000 1.018 89 V HN 0.150 nan 8.190 nan 0.000 0.426 90 L N 6.159 127.412 121.223 0.050 0.000 2.325 90 L HA 0.695 5.035 4.340 -0.001 0.000 0.281 90 L C -0.926 175.985 176.870 0.069 0.000 1.004 90 L CA -0.039 54.832 54.840 0.052 0.000 0.823 90 L CB 1.310 43.404 42.059 0.058 0.000 1.236 90 L HN 0.496 nan 8.230 nan 0.000 0.415 91 I N 6.167 126.768 120.570 0.052 0.000 2.354 91 I HA 0.316 4.486 4.170 -0.001 0.000 0.286 91 I C -1.051 175.119 176.117 0.089 0.000 1.007 91 I CA -0.288 61.032 61.300 0.034 0.000 1.167 91 I CB 1.000 38.946 38.000 -0.090 0.000 1.320 91 I HN 0.506 nan 8.210 nan 0.000 0.458 92 F N 8.023 127.993 119.950 0.035 0.000 2.610 92 F HA 0.506 5.032 4.527 -0.001 0.000 0.355 92 F C -1.205 174.771 175.800 0.295 0.000 1.140 92 F CA -1.629 56.414 58.000 0.072 0.000 1.037 92 F CB 0.977 39.981 39.000 0.006 0.000 1.287 92 F HN 0.089 nan 8.300 nan 0.000 0.457 93 F N 6.409 126.582 119.950 0.370 0.000 2.424 93 F HA 0.321 4.847 4.527 -0.001 0.000 0.356 93 F C 0.076 176.017 175.800 0.235 0.000 1.110 93 F CA -1.343 56.771 58.000 0.190 0.000 1.161 93 F CB 0.162 39.205 39.000 0.070 0.000 1.115 93 F HN 0.477 nan 8.300 nan 0.000 0.507 94 W N 2.584 123.843 121.300 -0.068 0.000 2.929 94 W HA 0.485 5.145 4.660 -0.001 0.000 0.345 94 W C -1.422 175.054 176.519 -0.072 0.000 1.151 94 W CA -1.162 55.959 57.345 -0.373 0.000 1.111 94 W CB 1.194 30.076 29.460 -0.964 0.000 1.449 94 W HN 0.336 nan 8.180 nan 0.000 0.572 95 D N 3.156 123.662 120.400 0.177 0.000 2.412 95 D HA 0.263 4.903 4.640 -0.001 0.000 0.224 95 D C -1.337 174.841 176.300 -0.204 0.000 1.093 95 D CA -2.369 51.625 54.000 -0.010 0.000 0.850 95 D CB 1.823 42.739 40.800 0.195 0.000 1.046 95 D HN 0.059 nan 8.370 nan 0.000 0.507 96 P HA 0.010 nan 4.420 nan 0.000 0.245 96 P C 0.967 178.156 177.300 -0.184 0.000 1.206 96 P CA -0.023 62.724 63.100 -0.589 0.000 0.781 96 P CB 0.907 32.131 31.700 -0.795 0.000 0.994 97 L N -0.249 120.893 121.223 -0.133 0.000 2.435 97 L HA 0.340 4.680 4.340 -0.001 0.000 0.195 97 L C 0.884 177.737 176.870 -0.028 0.000 1.072 97 L CA 1.393 56.191 54.840 -0.070 0.000 0.833 97 L CB 0.038 42.049 42.059 -0.080 0.000 1.081 97 L HN -0.322 nan 8.230 nan 0.000 0.485 98 E N 1.079 121.266 120.200 -0.021 0.000 4.044 98 E HA 0.307 4.657 4.350 -0.001 0.000 0.216 98 E C -2.461 174.131 176.600 -0.013 0.000 1.104 98 E CA -1.745 54.647 56.400 -0.013 0.000 1.383 98 E CB 0.379 30.069 29.700 -0.017 0.000 1.195 98 E HN 0.294 nan 8.360 nan 0.000 0.442 99 P HA 0.002 nan 4.420 nan 0.000 0.268 99 P C 0.215 177.446 177.300 -0.114 0.000 1.205 99 P CA -0.122 62.955 63.100 -0.040 0.000 0.771 99 P CB 0.924 32.632 31.700 0.014 0.000 0.858 100 Q N 1.793 121.463 119.800 -0.216 0.000 2.479 100 Q HA 0.065 4.405 4.340 -0.001 0.000 0.267 100 Q C 1.630 177.439 176.000 -0.317 0.000 1.071 100 Q CA 0.156 55.766 55.803 -0.321 0.000 0.935 100 Q CB -0.114 28.240 28.738 -0.640 0.000 1.295 100 Q HN 0.574 nan 8.270 nan 0.000 0.476 101 A N 1.805 124.485 122.820 -0.232 0.000 2.019 101 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 101 A C 1.428 178.964 177.584 -0.079 0.000 1.164 101 A CA 1.854 53.827 52.037 -0.108 0.000 0.644 101 A CB -0.679 18.308 19.000 -0.023 0.000 0.805 101 A HN 0.833 nan 8.150 nan 0.000 0.449 102 H N -2.484 116.572 119.070 -0.023 0.000 2.551 102 H HA 0.147 4.702 4.556 -0.001 0.000 0.271 102 H C -0.781 174.526 175.328 -0.034 0.000 0.984 102 H CA -0.118 55.920 56.048 -0.017 0.000 1.164 102 H CB -0.231 29.527 29.762 -0.007 0.000 1.437 102 H HN 0.204 nan 8.280 nan 0.000 0.550 103 D N 2.674 122.907 120.400 -0.279 0.000 2.493 103 D HA -0.008 4.631 4.640 -0.001 0.000 0.240 103 D C 0.274 176.544 176.300 -0.050 0.000 1.142 103 D CA 0.109 53.931 54.000 -0.296 0.000 0.872 103 D CB 1.812 42.145 40.800 -0.777 0.000 1.173 103 D HN 0.011 nan 8.370 nan 0.000 0.467 104 V N 3.328 123.354 119.914 0.188 0.000 2.726 104 V HA -0.216 3.904 4.120 -0.001 0.000 0.304 104 V C 0.800 177.176 176.094 0.470 0.000 1.115 104 V CA 0.404 62.913 62.300 0.349 0.000 1.264 104 V CB 0.377 32.408 31.823 0.347 0.000 0.867 104 V HN 0.526 nan 8.190 nan 0.000 0.498 105 D N 4.482 125.035 120.400 0.257 0.000 2.401 105 D HA 0.122 4.761 4.640 -0.001 0.000 0.254 105 D C 0.796 177.186 176.300 0.151 0.000 1.192 105 D CA -0.059 54.038 54.000 0.161 0.000 0.885 105 D CB 1.410 42.257 40.800 0.077 0.000 1.147 105 D HN 0.213 nan 8.370 nan 0.000 0.478 106 V N 3.739 123.623 119.914 -0.050 0.000 2.358 106 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 106 V C 2.486 178.448 176.094 -0.220 0.000 1.047 106 V CA 1.506 63.603 62.300 -0.339 0.000 1.035 106 V CB -0.547 30.719 31.823 -0.929 0.000 0.658 106 V HN 0.482 nan 8.190 nan 0.000 0.452 107 K N 0.361 120.651 120.400 -0.182 0.000 2.009 107 K HA -0.129 4.190 4.320 -0.001 0.000 0.210 107 K C 2.415 178.972 176.600 -0.072 0.000 1.049 107 K CA 1.358 57.564 56.287 -0.135 0.000 0.929 107 K CB -1.310 31.126 32.500 -0.107 0.000 0.714 107 K HN 0.674 nan 8.250 nan 0.000 0.440 108 A N 0.722 123.524 122.820 -0.031 0.000 1.933 108 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 108 A C 2.342 179.928 177.584 0.003 0.000 1.175 108 A CA 1.571 53.601 52.037 -0.011 0.000 0.628 108 A CB -0.567 18.436 19.000 0.006 0.000 0.814 108 A HN 0.343 nan 8.150 nan 0.000 0.444 109 L N -0.017 121.225 121.223 0.032 0.000 2.027 109 L HA -0.141 4.199 4.340 -0.001 0.000 0.206 109 L C 2.637 179.524 176.870 0.029 0.000 1.074 109 L CA 1.562 56.433 54.840 0.052 0.000 0.745 109 L CB -0.582 41.555 42.059 0.131 0.000 0.898 109 L HN 0.668 nan 8.230 nan 0.000 0.433 110 I N -2.248 118.316 120.570 -0.009 0.000 2.361 110 I HA -0.270 3.899 4.170 -0.001 0.000 0.251 110 I C 2.717 178.812 176.117 -0.036 0.000 1.133 110 I CA 1.258 62.535 61.300 -0.038 0.000 1.413 110 I CB -0.526 37.411 38.000 -0.106 0.000 1.073 110 I HN 0.213 nan 8.210 nan 0.000 0.424 111 R N 0.900 121.373 120.500 -0.046 0.000 2.094 111 R HA -0.214 4.125 4.340 -0.001 0.000 0.239 111 R C 2.376 178.654 176.300 -0.037 0.000 1.137 111 R CA 2.401 58.469 56.100 -0.055 0.000 0.943 111 R CB -0.375 29.889 30.300 -0.060 0.000 0.850 111 R HN 0.454 nan 8.270 nan 0.000 0.433 112 I N 0.608 121.181 120.570 0.005 0.000 2.439 112 I HA -0.066 4.104 4.170 -0.001 0.000 0.251 112 I C 2.006 178.203 176.117 0.133 0.000 1.139 112 I CA 1.274 62.618 61.300 0.072 0.000 1.438 112 I CB -0.219 37.822 38.000 0.068 0.000 1.085 112 I HN 0.241 nan 8.210 nan 0.000 0.427 113 A N -0.868 121.996 122.820 0.074 0.000 1.972 113 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 113 A C 2.296 179.927 177.584 0.077 0.000 1.169 113 A CA 2.371 54.457 52.037 0.082 0.000 0.635 113 A CB -1.175 17.856 19.000 0.051 0.000 0.810 113 A HN 0.460 nan 8.150 nan 0.000 0.446 114 T N -0.799 113.772 114.554 0.029 0.000 2.894 114 T HA -0.029 4.320 4.350 -0.001 0.000 0.258 114 T C 1.881 176.572 174.700 -0.015 0.000 1.043 114 T CA 1.115 63.220 62.100 0.008 0.000 1.141 114 T CB -0.314 68.540 68.868 -0.024 0.000 0.873 114 T HN 0.139 nan 8.240 nan 0.000 0.449 115 V N 0.605 120.449 119.914 -0.117 0.000 2.282 115 V HA -0.208 3.912 4.120 -0.001 0.000 0.249 115 V C 1.797 177.727 176.094 -0.274 0.000 1.057 115 V CA 1.733 63.828 62.300 -0.341 0.000 1.032 115 V CB -0.681 30.876 31.823 -0.444 0.000 0.645 115 V HN 0.566 nan 8.190 nan 0.000 0.447 116 Y N -0.581 119.737 120.300 0.029 0.000 2.461 116 Y HA 0.296 4.846 4.550 -0.000 0.000 0.277 116 Y C 1.163 177.082 175.900 0.031 0.000 1.182 116 Y CA -0.289 57.834 58.100 0.037 0.000 1.276 116 Y CB -0.632 37.835 38.460 0.012 0.000 1.087 116 Y HN 0.402 nan 8.280 nan 0.000 0.519 117 N N 1.948 120.715 118.700 0.111 0.000 2.666 117 N HA -0.228 4.511 4.740 -0.001 0.000 0.274 117 N C -0.685 174.894 175.510 0.114 0.000 1.043 117 N CA 0.730 53.833 53.050 0.087 0.000 0.782 117 N CB -1.170 37.346 38.487 0.048 0.000 0.912 117 N HN 0.641 nan 8.380 nan 0.000 0.556 118 I N -1.654 118.986 120.570 0.117 0.000 2.750 118 I HA 0.793 4.962 4.170 -0.001 0.000 0.308 118 I C -2.120 174.053 176.117 0.093 0.000 1.016 118 I CA -2.561 58.815 61.300 0.127 0.000 1.098 118 I CB 1.826 39.891 38.000 0.108 0.000 1.279 118 I HN -0.062 nan 8.210 nan 0.000 0.454 119 P HA 0.292 nan 4.420 nan 0.000 0.276 119 P C -1.048 176.277 177.300 0.042 0.000 1.230 119 P CA -0.186 62.937 63.100 0.039 0.000 0.776 119 P CB 1.135 32.836 31.700 0.002 0.000 0.888 120 V N 2.272 122.204 119.914 0.030 0.000 2.577 120 V HA 0.649 4.769 4.120 -0.001 0.000 0.303 120 V C -0.252 175.858 176.094 0.026 0.000 1.042 120 V CA -0.810 61.511 62.300 0.034 0.000 0.872 120 V CB 1.896 33.733 31.823 0.023 0.000 0.998 120 V HN 0.634 nan 8.190 nan 0.000 0.423 121 A N 4.841 127.688 122.820 0.045 0.000 2.277 121 A HA 0.767 5.087 4.320 -0.001 0.000 0.318 121 A C 0.015 177.651 177.584 0.088 0.000 1.339 121 A CA -0.314 51.747 52.037 0.040 0.000 0.875 121 A CB 0.375 19.389 19.000 0.024 0.000 1.158 121 A HN 1.066 nan 8.150 nan 0.000 0.514 122 I N 0.842 121.448 120.570 0.059 0.000 4.025 122 I HA 0.270 4.440 4.170 -0.001 0.000 0.336 122 I C 0.544 176.735 176.117 0.123 0.000 1.390 122 I CA 0.089 61.462 61.300 0.121 0.000 1.099 122 I CB -0.109 37.887 38.000 -0.006 0.000 1.049 122 I HN 0.362 nan 8.210 nan 0.000 0.394 123 T N -3.053 111.480 114.554 -0.035 0.000 2.906 123 T HA 0.467 4.817 4.350 -0.001 0.000 0.295 123 T C 0.672 175.171 174.700 -0.336 0.000 1.061 123 T CA -0.748 61.230 62.100 -0.204 0.000 1.000 123 T CB 2.452 71.217 68.868 -0.170 0.000 1.103 123 T HN 0.190 nan 8.240 nan 0.000 0.486 124 R N 0.951 121.085 120.500 -0.610 0.000 2.081 124 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 124 R C 2.467 178.642 176.300 -0.208 0.000 1.131 124 R CA 2.278 57.980 56.100 -0.664 0.000 0.960 124 R CB -0.597 29.283 30.300 -0.700 0.000 0.856 124 R HN 0.827 nan 8.270 nan 0.000 0.436 125 S N -0.792 114.836 115.700 -0.119 0.000 2.368 125 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 125 S C 1.885 176.546 174.600 0.102 0.000 1.029 125 S CA 1.596 59.825 58.200 0.049 0.000 0.988 125 S CB -0.592 62.626 63.200 0.030 0.000 0.838 125 S HN 0.347 nan 8.310 nan 0.000 0.462 126 T N 2.970 117.493 114.554 -0.053 0.000 2.699 126 T HA -0.044 4.306 4.350 -0.001 0.000 0.268 126 T C 2.192 176.948 174.700 0.093 0.000 1.036 126 T CA 1.568 63.639 62.100 -0.048 0.000 1.147 126 T CB -0.945 67.876 68.868 -0.079 0.000 0.862 126 T HN 0.664 nan 8.240 nan 0.000 0.446 127 A N 1.955 124.801 122.820 0.043 0.000 1.940 127 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 127 A C 2.129 179.956 177.584 0.406 0.000 1.176 127 A CA 1.745 53.831 52.037 0.082 0.000 0.631 127 A CB -0.605 18.168 19.000 -0.379 0.000 0.814 127 A HN 0.357 nan 8.150 nan 0.000 0.446 128 D N -1.041 119.622 120.400 0.437 0.000 2.144 128 D HA -0.086 4.553 4.640 -0.001 0.000 0.200 128 D C 1.540 178.023 176.300 0.305 0.000 0.978 128 D CA 0.981 55.241 54.000 0.433 0.000 0.833 128 D CB -0.343 40.663 40.800 0.343 0.000 0.961 128 D HN 0.458 nan 8.370 nan 0.000 0.470 129 F N 0.429 120.446 119.950 0.110 0.000 2.113 129 F HA -0.083 4.444 4.527 -0.001 0.000 0.297 129 F C 2.208 178.046 175.800 0.065 0.000 1.103 129 F CA 0.312 58.351 58.000 0.066 0.000 1.248 129 F CB -0.606 38.414 39.000 0.033 0.000 0.999 129 F HN -0.080 nan 8.300 nan 0.000 0.475 130 L N -0.306 121.083 121.223 0.277 0.000 1.990 130 L HA -0.226 4.113 4.340 -0.001 0.000 0.213 130 L C 2.305 179.261 176.870 0.144 0.000 1.072 130 L CA 1.552 56.490 54.840 0.163 0.000 0.755 130 L CB -1.056 41.087 42.059 0.140 0.000 0.889 130 L HN 0.089 nan 8.230 nan 0.000 0.432 131 I N -1.217 119.481 120.570 0.214 0.000 2.676 131 I HA -0.182 3.987 4.170 -0.001 0.000 0.259 131 I C 2.283 178.463 176.117 0.105 0.000 1.194 131 I CA 1.192 62.599 61.300 0.178 0.000 1.473 131 I CB -0.147 38.015 38.000 0.270 0.000 1.096 131 I HN 0.371 nan 8.210 nan 0.000 0.443 132 S N -1.832 113.920 115.700 0.087 0.000 2.524 132 S HA 0.134 4.604 4.470 -0.001 0.000 0.216 132 S C 1.230 175.839 174.600 0.016 0.000 0.987 132 S CA 0.019 58.235 58.200 0.027 0.000 0.909 132 S CB -0.543 62.639 63.200 -0.031 0.000 0.781 132 S HN 0.348 nan 8.310 nan 0.000 0.521 133 S N 3.186 118.907 115.700 0.035 0.000 2.560 133 S HA 0.235 4.705 4.470 -0.001 0.000 0.284 133 S C -1.435 173.180 174.600 0.025 0.000 1.327 133 S CA -1.152 57.062 58.200 0.023 0.000 1.055 133 S CB 0.696 63.908 63.200 0.019 0.000 0.868 133 S HN 0.171 nan 8.310 nan 0.000 0.506 134 P HA -0.031 nan 4.420 nan 0.000 0.225 134 P C 1.098 178.428 177.300 0.050 0.000 1.148 134 P CA 0.921 64.043 63.100 0.037 0.000 0.779 134 P CB -0.062 31.657 31.700 0.033 0.000 0.780 135 L N -2.181 119.056 121.223 0.023 0.000 2.376 135 L HA -0.029 4.310 4.340 -0.001 0.000 0.219 135 L C 2.434 179.322 176.870 0.030 0.000 1.133 135 L CA 0.616 55.463 54.840 0.012 0.000 0.816 135 L CB -0.812 41.160 42.059 -0.145 0.000 0.933 135 L HN -0.023 nan 8.230 nan 0.000 0.449 136 M N 0.721 120.338 119.600 0.027 0.000 2.149 136 M HA -0.186 4.293 4.480 -0.001 0.000 0.261 136 M C 1.264 177.666 176.300 0.170 0.000 1.064 136 M CA 1.856 57.187 55.300 0.052 0.000 1.102 136 M CB -0.297 32.331 32.600 0.046 0.000 1.369 136 M HN 0.131 nan 8.290 nan 0.000 0.408 137 N N -0.151 118.654 118.700 0.176 0.000 2.204 137 N HA 0.139 4.879 4.740 -0.001 0.000 0.219 137 N C -0.747 174.853 175.510 0.151 0.000 1.151 137 N CA 0.039 53.209 53.050 0.201 0.000 0.867 137 N CB 0.311 38.886 38.487 0.147 0.000 1.043 137 N HN 0.325 nan 8.380 nan 0.000 0.516 138 D N -0.581 119.914 120.400 0.158 0.000 2.533 138 D HA 0.212 4.852 4.640 -0.001 0.000 0.247 138 D C -0.542 175.878 176.300 0.200 0.000 1.056 138 D CA -0.672 53.413 54.000 0.142 0.000 1.054 138 D CB 2.629 43.498 40.800 0.115 0.000 1.400 138 D HN -0.152 nan 8.370 nan 0.000 0.533 139 V N 1.642 121.648 119.914 0.154 0.000 2.881 139 V HA 0.624 4.744 4.120 -0.001 0.000 0.303 139 V C -1.131 175.110 176.094 0.246 0.000 1.070 139 V CA 0.262 62.657 62.300 0.158 0.000 1.074 139 V CB 0.413 32.267 31.823 0.052 0.000 1.012 139 V HN 0.557 nan 8.190 nan 0.000 0.482 140 Y N 1.072 121.448 120.300 0.127 0.000 2.625 140 Y HA 0.708 5.257 4.550 -0.001 0.000 0.338 140 Y C -0.725 175.309 175.900 0.223 0.000 1.123 140 Y CA -1.321 56.867 58.100 0.145 0.000 1.046 140 Y CB 1.292 39.814 38.460 0.103 0.000 1.299 140 Y HN 0.779 nan 8.280 nan 0.000 0.464 141 E N 2.032 122.394 120.200 0.271 0.000 2.174 141 E HA 0.431 4.781 4.350 -0.001 0.000 0.282 141 E C -1.375 175.284 176.600 0.099 0.000 0.992 141 E CA -0.889 55.600 56.400 0.149 0.000 0.803 141 E CB 0.876 30.717 29.700 0.235 0.000 1.090 141 E HN 0.632 nan 8.360 nan 0.000 0.396 142 K N 3.723 124.075 120.400 -0.080 0.000 2.259 142 K HA 0.420 4.740 4.320 -0.001 0.000 0.249 142 K C -0.891 175.639 176.600 -0.116 0.000 0.942 142 K CA -0.715 55.571 56.287 -0.002 0.000 0.816 142 K CB 1.121 33.650 32.500 0.047 0.000 1.155 142 K HN 0.260 nan 8.250 nan 0.000 0.428 143 I N 2.699 123.214 120.570 -0.091 0.000 2.352 143 I HA 0.172 4.342 4.170 -0.001 0.000 0.290 143 I C -0.459 175.513 176.117 -0.241 0.000 1.036 143 I CA -0.097 61.099 61.300 -0.173 0.000 1.336 143 I CB 0.727 38.660 38.000 -0.113 0.000 1.407 143 I HN 0.769 nan 8.210 nan 0.000 0.497 144 Q N 6.870 126.393 119.800 -0.461 0.000 2.372 144 Q HA 0.461 4.801 4.340 -0.001 0.000 0.259 144 Q C -0.751 174.912 176.000 -0.563 0.000 0.993 144 Q CA -0.277 55.197 55.803 -0.549 0.000 0.854 144 Q CB 0.905 29.140 28.738 -0.838 0.000 1.231 144 Q HN 0.526 nan 8.270 nan 0.000 0.462 145 I N 2.615 122.933 120.570 -0.420 0.000 2.588 145 I HA 0.022 4.191 4.170 -0.001 0.000 0.283 145 I C 0.477 176.328 176.117 -0.444 0.000 1.119 145 I CA -0.021 60.969 61.300 -0.517 0.000 1.419 145 I CB 0.656 38.126 38.000 -0.884 0.000 1.394 145 I HN 0.615 nan 8.210 nan 0.000 0.562 146 D N 5.999 126.280 120.400 -0.198 0.000 2.600 146 D HA -0.012 4.628 4.640 -0.001 0.000 0.226 146 D C 0.731 176.984 176.300 -0.078 0.000 1.119 146 D CA 0.254 54.250 54.000 -0.006 0.000 1.051 146 D CB 0.025 40.863 40.800 0.062 0.000 1.106 146 D HN 0.317 nan 8.370 nan 0.000 0.491 147 Y N 0.774 121.061 120.300 -0.021 0.000 2.293 147 Y HA -0.077 4.473 4.550 -0.001 0.000 0.291 147 Y C 2.284 178.169 175.900 -0.026 0.000 1.137 147 Y CA 0.817 58.888 58.100 -0.048 0.000 1.202 147 Y CB -0.089 38.307 38.460 -0.107 0.000 0.990 147 Y HN 0.338 nan 8.280 nan 0.000 0.537 148 E N 0.208 120.487 120.200 0.131 0.000 2.070 148 E HA -0.285 4.064 4.350 -0.001 0.000 0.197 148 E C 2.266 178.898 176.600 0.053 0.000 1.004 148 E CA 1.532 57.981 56.400 0.082 0.000 0.805 148 E CB -0.095 29.649 29.700 0.073 0.000 0.744 148 E HN 0.497 nan 8.360 nan 0.000 0.451 149 E N 0.297 120.519 120.200 0.037 0.000 2.038 149 E HA -0.248 4.102 4.350 -0.001 0.000 0.195 149 E C 2.083 178.695 176.600 0.020 0.000 1.000 149 E CA 1.044 57.454 56.400 0.016 0.000 0.803 149 E CB 0.031 29.730 29.700 -0.002 0.000 0.750 149 E HN 0.211 nan 8.360 nan 0.000 0.448 150 E N 0.534 120.750 120.200 0.027 0.000 2.038 150 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 150 E C 2.286 178.909 176.600 0.039 0.000 1.000 150 E CA 0.892 57.310 56.400 0.031 0.000 0.803 150 E CB -0.365 29.361 29.700 0.043 0.000 0.750 150 E HN 0.205 nan 8.360 nan 0.000 0.448 151 L N 1.865 123.121 121.223 0.056 0.000 1.989 151 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 151 L C 2.257 179.144 176.870 0.028 0.000 1.071 151 L CA 1.977 56.843 54.840 0.044 0.000 0.749 151 L CB -0.618 41.470 42.059 0.048 0.000 0.890 151 L HN 0.118 nan 8.230 nan 0.000 0.431 152 E N -0.718 119.498 120.200 0.027 0.000 2.085 152 E HA -0.298 4.052 4.350 -0.001 0.000 0.194 152 E C 2.424 179.031 176.600 0.013 0.000 0.994 152 E CA 1.437 57.848 56.400 0.018 0.000 0.801 152 E CB -0.066 29.644 29.700 0.016 0.000 0.743 152 E HN 0.450 nan 8.360 nan 0.000 0.453 153 R N 0.072 120.580 120.500 0.012 0.000 2.073 153 R HA -0.043 4.296 4.340 -0.001 0.000 0.229 153 R C 2.459 178.764 176.300 0.008 0.000 1.120 153 R CA 0.918 57.023 56.100 0.008 0.000 0.967 153 R CB 0.072 30.376 30.300 0.006 0.000 0.862 153 R HN 0.046 nan 8.270 nan 0.000 0.436 154 R N 0.144 120.651 120.500 0.012 0.000 2.081 154 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 154 R C 2.296 178.601 176.300 0.008 0.000 1.131 154 R CA 1.590 57.696 56.100 0.010 0.000 0.960 154 R CB -0.353 29.955 30.300 0.013 0.000 0.856 154 R HN 0.256 nan 8.270 nan 0.000 0.436 155 I N 0.511 121.086 120.570 0.009 0.000 2.264 155 I HA -0.319 3.850 4.170 -0.001 0.000 0.248 155 I C 3.192 179.313 176.117 0.005 0.000 1.111 155 I CA 1.682 62.986 61.300 0.007 0.000 1.382 155 I CB -0.489 37.516 38.000 0.008 0.000 1.060 155 I HN 0.277 nan 8.210 nan 0.000 0.418 156 R N 1.307 121.810 120.500 0.006 0.000 2.062 156 R HA -0.151 4.189 4.340 -0.001 0.000 0.231 156 R C 2.559 178.861 176.300 0.003 0.000 1.136 156 R CA 2.118 58.221 56.100 0.004 0.000 0.948 156 R CB -1.690 28.612 30.300 0.004 0.000 0.845 156 R HN 0.436 nan 8.270 nan 0.000 0.430 157 K N 0.431 120.833 120.400 0.003 0.000 2.160 157 K HA 0.004 4.323 4.320 -0.001 0.000 0.206 157 K C 2.415 179.016 176.600 0.002 0.000 1.047 157 K CA 1.790 58.079 56.287 0.002 0.000 0.930 157 K CB -1.122 31.379 32.500 0.002 0.000 0.720 157 K HN 0.337 nan 8.250 nan 0.000 0.450 158 V N 0.282 120.198 119.914 0.002 0.000 2.323 158 V HA -0.179 3.941 4.120 -0.001 0.000 0.244 158 V C 2.453 178.548 176.094 0.002 0.000 1.041 158 V CA 1.629 63.930 62.300 0.002 0.000 1.025 158 V CB 0.231 32.055 31.823 0.002 0.000 0.656 158 V HN 0.417 nan 8.190 nan 0.000 0.451 159 V N 0.064 119.979 119.914 0.002 0.000 2.346 159 V HA -0.096 4.024 4.120 -0.001 0.000 0.244 159 V C 1.084 177.179 176.094 0.001 0.000 1.037 159 V CA 1.157 63.458 62.300 0.002 0.000 1.029 159 V CB -0.872 30.952 31.823 0.002 0.000 0.663 159 V HN 0.964 nan 8.190 nan 0.000 0.454 160 E N 0.000 120.201 120.200 0.001 0.000 2.725 160 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 160 E CA 0.000 56.401 56.400 0.001 0.000 0.976 160 E CB 0.000 29.701 29.700 0.001 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440