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 1abs_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 1 V N 2.507 122.418 119.914 -0.006 0.000 2.668 1 V HA 0.527 4.647 4.120 -0.001 0.000 0.304 1 V C -0.783 175.301 176.094 -0.018 0.000 1.071 1 V CA -0.583 61.726 62.300 0.015 0.000 0.894 1 V CB 1.941 33.776 31.823 0.020 0.000 1.008 1 V HN 0.792 nan 8.190 nan 0.000 0.425 2 L N 3.742 124.943 121.223 -0.037 0.000 2.395 2 L HA 0.555 4.894 4.340 -0.001 0.000 0.269 2 L C 0.964 177.794 176.870 -0.066 0.000 1.133 2 L CA 0.681 55.382 54.840 -0.231 0.000 0.812 2 L CB 1.686 43.229 42.059 -0.859 0.000 1.125 2 L HN 0.913 nan 8.230 nan 0.000 0.452 3 S N 0.550 116.198 115.700 -0.086 0.000 2.614 3 S HA 0.168 4.637 4.470 -0.001 0.000 0.265 3 S C 0.958 175.630 174.600 0.121 0.000 1.303 3 S CA -0.269 57.950 58.200 0.030 0.000 1.000 3 S CB 0.986 64.186 63.200 -0.000 0.000 0.935 3 S HN 0.647 nan 8.310 nan 0.000 0.551 4 E N 1.674 121.983 120.200 0.182 0.000 2.110 4 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 4 E C 1.991 178.698 176.600 0.179 0.000 0.988 4 E CA 1.853 58.398 56.400 0.242 0.000 0.804 4 E CB -1.155 28.640 29.700 0.158 0.000 0.745 4 E HN 0.852 nan 8.360 nan 0.000 0.458 5 G N 0.237 109.093 108.800 0.092 0.000 2.440 5 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.218 5 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.218 5 G C 1.447 176.370 174.900 0.039 0.000 1.154 5 G CA 0.904 46.039 45.100 0.059 0.000 0.767 5 G HN 0.375 nan 8.290 nan 0.000 0.552 6 E N -0.456 119.726 120.200 -0.031 0.000 2.072 6 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 6 E C 2.205 178.741 176.600 -0.105 0.000 0.985 6 E CA 0.762 57.086 56.400 -0.127 0.000 0.801 6 E CB -0.212 29.326 29.700 -0.270 0.000 0.750 6 E HN 0.711 nan 8.360 nan 0.000 0.452 7 W N 1.192 122.516 121.300 0.041 0.000 2.363 7 W HA -0.179 4.480 4.660 -0.001 0.000 0.296 7 W C 2.519 179.084 176.519 0.076 0.000 1.212 7 W CA 0.272 57.644 57.345 0.045 0.000 1.260 7 W CB 0.085 29.564 29.460 0.031 0.000 1.131 7 W HN 0.069 nan 8.180 nan 0.000 0.530 8 Q N 0.179 120.161 119.800 0.303 0.000 2.167 8 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 8 Q C 2.191 178.405 176.000 0.357 0.000 0.970 8 Q CA 1.228 57.223 55.803 0.319 0.000 0.855 8 Q CB -0.873 28.024 28.738 0.266 0.000 0.911 8 Q HN 0.455 nan 8.270 nan 0.000 0.438 9 L N -0.409 120.938 121.223 0.207 0.000 2.141 9 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 9 L C 2.313 179.319 176.870 0.227 0.000 1.094 9 L CA 0.536 55.482 54.840 0.177 0.000 0.763 9 L CB -0.352 41.748 42.059 0.068 0.000 0.908 9 L HN 0.018 nan 8.230 nan 0.000 0.437 10 V N 0.054 120.094 119.914 0.211 0.000 2.323 10 V HA -0.240 3.880 4.120 -0.001 0.000 0.244 10 V C 2.264 178.522 176.094 0.274 0.000 1.041 10 V CA 1.463 63.908 62.300 0.242 0.000 1.025 10 V CB -0.257 31.694 31.823 0.214 0.000 0.656 10 V HN 0.348 nan 8.190 nan 0.000 0.451 11 L N -1.064 120.305 121.223 0.243 0.000 2.291 11 L HA -0.096 4.244 4.340 -0.001 0.000 0.214 11 L C 2.515 179.406 176.870 0.036 0.000 1.120 11 L CA 1.015 55.946 54.840 0.151 0.000 0.799 11 L CB -0.734 41.373 42.059 0.080 0.000 0.925 11 L HN 0.438 nan 8.230 nan 0.000 0.446 12 H N -1.116 118.038 119.070 0.140 0.000 2.395 12 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 12 H C 2.285 177.648 175.328 0.059 0.000 1.070 12 H CA 1.535 57.636 56.048 0.089 0.000 1.356 12 H CB 0.384 30.193 29.762 0.077 0.000 1.401 12 H HN 0.149 nan 8.280 nan 0.000 0.524 13 V N 0.376 120.403 119.914 0.189 0.000 2.719 13 V HA -0.143 3.976 4.120 -0.001 0.000 0.252 13 V C 2.074 178.129 176.094 -0.065 0.000 1.065 13 V CA 0.817 63.150 62.300 0.056 0.000 1.086 13 V CB -0.412 31.526 31.823 0.192 0.000 0.700 13 V HN 0.516 nan 8.190 nan 0.000 0.467 14 W N 0.373 121.613 121.300 -0.100 0.000 2.402 14 W HA -0.153 4.507 4.660 -0.001 0.000 0.286 14 W C 2.279 178.687 176.519 -0.185 0.000 1.221 14 W CA 1.366 58.625 57.345 -0.145 0.000 1.257 14 W CB -0.164 29.248 29.460 -0.081 0.000 1.120 14 W HN 0.421 nan 8.180 nan 0.000 0.551 15 A N 0.635 123.409 122.820 -0.077 0.000 1.972 15 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 15 A C 1.959 179.398 177.584 -0.241 0.000 1.169 15 A CA 1.532 53.486 52.037 -0.138 0.000 0.635 15 A CB -0.499 18.434 19.000 -0.112 0.000 0.810 15 A HN 0.071 nan 8.150 nan 0.000 0.446 16 K N -0.379 119.820 120.400 -0.336 0.000 2.116 16 K HA 0.038 4.357 4.320 -0.001 0.000 0.203 16 K C 1.928 178.203 176.600 -0.541 0.000 1.052 16 K CA 1.075 57.120 56.287 -0.404 0.000 0.952 16 K CB -0.992 31.119 32.500 -0.650 0.000 0.729 16 K HN 0.332 nan 8.250 nan 0.000 0.446 17 V N 2.245 121.642 119.914 -0.862 0.000 2.392 17 V HA -0.222 3.898 4.120 -0.001 0.000 0.249 17 V C 1.949 177.505 176.094 -0.896 0.000 1.059 17 V CA 1.741 63.235 62.300 -1.343 0.000 1.051 17 V CB -0.491 30.355 31.823 -1.628 0.000 0.658 17 V HN 0.387 nan 8.190 nan 0.000 0.455 18 E N -0.009 119.819 120.200 -0.619 0.000 2.409 18 E HA -0.082 4.268 4.350 -0.001 0.000 0.198 18 E C 2.176 178.657 176.600 -0.198 0.000 1.024 18 E CA 0.793 56.989 56.400 -0.339 0.000 0.861 18 E CB -0.210 29.362 29.700 -0.214 0.000 0.788 18 E HN 0.636 nan 8.360 nan 0.000 0.521 19 A N 1.429 124.141 122.820 -0.179 0.000 2.067 19 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 19 A C 0.999 178.565 177.584 -0.031 0.000 1.158 19 A CA 1.220 53.214 52.037 -0.072 0.000 0.661 19 A CB 0.258 19.242 19.000 -0.026 0.000 0.801 19 A HN 0.145 nan 8.150 nan 0.000 0.452 20 D N -1.922 118.462 120.400 -0.026 0.000 3.036 20 D HA 0.105 4.744 4.640 -0.001 0.000 0.244 20 D C 0.381 176.721 176.300 0.065 0.000 1.337 20 D CA 0.048 54.072 54.000 0.039 0.000 0.829 20 D CB 0.069 40.921 40.800 0.086 0.000 1.478 20 D HN -0.098 nan 8.370 nan 0.000 0.570 21 V N 2.097 121.980 119.914 -0.052 0.000 2.469 21 V HA -0.136 3.984 4.120 -0.001 0.000 0.251 21 V C 2.101 178.192 176.094 -0.006 0.000 1.064 21 V CA 2.707 64.958 62.300 -0.082 0.000 1.066 21 V CB -0.305 31.459 31.823 -0.097 0.000 0.667 21 V HN 0.536 nan 8.190 nan 0.000 0.461 22 A N -0.066 122.755 122.820 0.003 0.000 1.898 22 A HA -0.017 4.303 4.320 -0.001 0.000 0.216 22 A C 2.370 179.949 177.584 -0.008 0.000 1.181 22 A CA 1.824 53.859 52.037 -0.003 0.000 0.620 22 A CB -1.353 17.645 19.000 -0.003 0.000 0.819 22 A HN 0.626 nan 8.150 nan 0.000 0.442 23 G N -1.231 107.568 108.800 -0.001 0.000 2.402 23 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 23 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 23 G C 1.370 176.215 174.900 -0.093 0.000 1.162 23 G CA 1.271 46.336 45.100 -0.059 0.000 0.777 23 G HN 0.678 nan 8.290 nan 0.000 0.539 24 H N 0.183 119.189 119.070 -0.107 0.000 2.387 24 H HA 0.039 4.595 4.556 -0.001 0.000 0.299 24 H C 2.805 178.065 175.328 -0.114 0.000 1.090 24 H CA 1.277 57.251 56.048 -0.124 0.000 1.332 24 H CB -0.346 29.307 29.762 -0.183 0.000 1.386 24 H HN 0.355 nan 8.280 nan 0.000 0.516 25 G N 0.094 108.903 108.800 0.014 0.000 2.418 25 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 25 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 25 G C 1.469 176.318 174.900 -0.086 0.000 1.158 25 G CA 0.622 45.700 45.100 -0.037 0.000 0.771 25 G HN 0.400 nan 8.290 nan 0.000 0.545 26 Q N 0.091 119.839 119.800 -0.086 0.000 2.050 26 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 26 Q C 2.305 178.228 176.000 -0.128 0.000 0.980 26 Q CA 1.499 57.234 55.803 -0.113 0.000 0.840 26 Q CB -0.145 28.538 28.738 -0.091 0.000 0.898 26 Q HN 0.310 nan 8.270 nan 0.000 0.424 27 D N 0.507 120.839 120.400 -0.112 0.000 2.123 27 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 27 D C 1.771 178.010 176.300 -0.101 0.000 0.992 27 D CA 1.054 54.992 54.000 -0.105 0.000 0.833 27 D CB -0.142 40.589 40.800 -0.114 0.000 0.954 27 D HN 0.229 nan 8.370 nan 0.000 0.455 28 I N 0.144 120.659 120.570 -0.092 0.000 2.202 28 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 28 I C 2.297 178.291 176.117 -0.204 0.000 1.091 28 I CA 0.623 61.871 61.300 -0.087 0.000 1.368 28 I CB -0.082 37.900 38.000 -0.030 0.000 1.058 28 I HN -0.003 nan 8.210 nan 0.000 0.410 29 L N 0.268 121.309 121.223 -0.303 0.000 2.056 29 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 29 L C 2.489 178.857 176.870 -0.837 0.000 1.078 29 L CA 1.387 55.840 54.840 -0.645 0.000 0.749 29 L CB -0.412 41.273 42.059 -0.624 0.000 0.901 29 L HN 0.222 nan 8.230 nan 0.000 0.433 30 I N -0.149 120.168 120.570 -0.421 0.000 2.394 30 I HA -0.257 3.912 4.170 -0.001 0.000 0.251 30 I C 2.761 178.766 176.117 -0.187 0.000 1.136 30 I CA 0.820 61.982 61.300 -0.232 0.000 1.425 30 I CB -0.222 37.709 38.000 -0.114 0.000 1.079 30 I HN 0.262 nan 8.210 nan 0.000 0.425 31 R N 1.635 122.023 120.500 -0.186 0.000 2.115 31 R HA -0.154 4.186 4.340 -0.001 0.000 0.226 31 R C 2.016 178.227 176.300 -0.150 0.000 1.100 31 R CA 1.463 57.472 56.100 -0.152 0.000 0.980 31 R CB -0.860 29.374 30.300 -0.110 0.000 0.875 31 R HN 0.288 nan 8.270 nan 0.000 0.445 32 L N -0.276 120.830 121.223 -0.196 0.000 2.005 32 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 32 L C 1.700 178.570 176.870 0.001 0.000 1.072 32 L CA 1.747 56.525 54.840 -0.103 0.000 0.744 32 L CB -0.697 41.241 42.059 -0.201 0.000 0.895 32 L HN 0.100 nan 8.230 nan 0.000 0.433 33 F N 0.410 120.331 119.950 -0.049 0.000 2.171 33 F HA -0.129 4.397 4.527 -0.002 0.000 0.300 33 F C 2.414 178.159 175.800 -0.091 0.000 1.090 33 F CA 1.253 59.214 58.000 -0.065 0.000 1.293 33 F CB -1.112 37.828 39.000 -0.099 0.000 1.013 33 F HN 0.129 nan 8.300 nan 0.000 0.486 34 K N -0.393 120.040 120.400 0.055 0.000 2.116 34 K HA -0.035 4.285 4.320 -0.001 0.000 0.203 34 K C 2.196 178.713 176.600 -0.138 0.000 1.052 34 K CA 1.289 57.553 56.287 -0.038 0.000 0.952 34 K CB -0.226 32.236 32.500 -0.063 0.000 0.729 34 K HN 0.033 nan 8.250 nan 0.000 0.446 35 S N -0.289 115.279 115.700 -0.220 0.000 2.414 35 S HA -0.005 4.464 4.470 -0.001 0.000 0.227 35 S C 0.290 174.422 174.600 -0.781 0.000 1.022 35 S CA 0.601 58.514 58.200 -0.477 0.000 0.958 35 S CB 0.044 62.934 63.200 -0.516 0.000 0.797 35 S HN 0.306 nan 8.310 nan 0.000 0.493 36 H N -0.054 118.878 119.070 -0.229 0.000 2.488 36 H HA 0.245 4.801 4.556 -0.001 0.000 0.237 36 H C -2.420 172.840 175.328 -0.113 0.000 1.395 36 H CA -1.615 54.253 56.048 -0.300 0.000 1.491 36 H CB 0.991 30.360 29.762 -0.654 0.000 1.567 36 H HN 0.134 nan 8.280 nan 0.000 0.508 37 P HA -0.190 nan 4.420 nan 0.000 0.219 37 P C 1.698 179.029 177.300 0.050 0.000 1.146 37 P CA 1.093 64.213 63.100 0.033 0.000 0.808 37 P CB 0.381 32.080 31.700 -0.001 0.000 0.779 38 E N 0.021 120.258 120.200 0.062 0.000 2.265 38 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 38 E C 1.392 178.044 176.600 0.087 0.000 0.996 38 E CA 1.920 58.383 56.400 0.104 0.000 0.832 38 E CB -1.475 28.334 29.700 0.181 0.000 0.756 38 E HN 0.323 nan 8.360 nan 0.000 0.491 39 T N -0.327 114.221 114.554 -0.009 0.000 2.904 39 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 39 T C 1.958 176.873 174.700 0.358 0.000 1.059 39 T CA 0.848 62.970 62.100 0.036 0.000 1.137 39 T CB -0.331 68.580 68.868 0.071 0.000 0.879 39 T HN 0.139 nan 8.240 nan 0.000 0.467 40 L N 1.504 122.833 121.223 0.177 0.000 2.191 40 L HA 0.110 4.449 4.340 -0.001 0.000 0.212 40 L C 2.322 179.262 176.870 0.117 0.000 1.103 40 L CA 1.570 56.330 54.840 -0.135 0.000 0.769 40 L CB -0.792 40.942 42.059 -0.542 0.000 0.908 40 L HN 0.304 nan 8.230 nan 0.000 0.438 41 E N -0.735 119.539 120.200 0.123 0.000 2.265 41 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 41 E C 1.617 178.298 176.600 0.136 0.000 0.996 41 E CA 0.574 57.044 56.400 0.117 0.000 0.832 41 E CB 0.029 29.797 29.700 0.115 0.000 0.756 41 E HN 0.393 nan 8.360 nan 0.000 0.491 42 K N 0.127 120.628 120.400 0.170 0.000 2.439 42 K HA -0.007 4.312 4.320 -0.001 0.000 0.197 42 K C -0.110 176.374 176.600 -0.193 0.000 1.041 42 K CA 0.432 56.713 56.287 -0.010 0.000 0.970 42 K CB 0.100 32.570 32.500 -0.051 0.000 0.773 42 K HN 0.063 nan 8.250 nan 0.000 0.479 43 F N 1.481 121.459 119.950 0.047 0.000 2.313 43 F HA 0.141 4.668 4.527 -0.001 0.000 0.369 43 F C 1.032 176.806 175.800 -0.044 0.000 1.109 43 F CA -0.751 57.262 58.000 0.022 0.000 1.132 43 F CB 1.053 40.145 39.000 0.153 0.000 1.291 43 F HN -0.161 nan 8.300 nan 0.000 0.496 44 D N 1.490 121.910 120.400 0.035 0.000 2.264 44 D HA -0.076 4.563 4.640 -0.001 0.000 0.208 44 D C 2.093 178.354 176.300 -0.065 0.000 0.966 44 D CA 1.054 55.050 54.000 -0.007 0.000 0.864 44 D CB 0.066 40.846 40.800 -0.034 0.000 0.933 44 D HN 0.510 nan 8.370 nan 0.000 0.499 45 R N -0.767 119.601 120.500 -0.221 0.000 2.119 45 R HA 0.029 4.368 4.340 -0.001 0.000 0.222 45 R C 0.988 177.036 176.300 -0.419 0.000 1.088 45 R CA 0.716 56.523 56.100 -0.489 0.000 0.984 45 R CB 0.087 29.745 30.300 -1.071 0.000 0.884 45 R HN 0.168 nan 8.270 nan 0.000 0.447 46 F N 0.332 120.350 119.950 0.114 0.000 2.682 46 F HA 0.186 4.712 4.527 -0.002 0.000 0.308 46 F C 1.331 176.996 175.800 -0.225 0.000 1.093 46 F CA -0.300 57.659 58.000 -0.068 0.000 1.244 46 F CB 0.255 39.136 39.000 -0.199 0.000 1.052 46 F HN -0.117 nan 8.300 nan 0.000 0.573 47 K N 0.642 121.084 120.400 0.069 0.000 2.504 47 K HA -0.126 4.193 4.320 -0.001 0.000 0.195 47 K C 1.491 178.069 176.600 -0.037 0.000 1.036 47 K CA 1.433 57.706 56.287 -0.023 0.000 0.984 47 K CB -0.737 31.787 32.500 0.039 0.000 0.788 47 K HN 0.410 nan 8.250 nan 0.000 0.488 48 H N 1.091 120.156 119.070 -0.008 0.000 2.529 48 H HA 0.108 4.663 4.556 -0.001 0.000 0.277 48 H C 0.488 175.812 175.328 -0.007 0.000 0.999 48 H CA -0.202 55.841 56.048 -0.007 0.000 1.256 48 H CB -0.610 29.151 29.762 -0.002 0.000 1.402 48 H HN 0.083 nan 8.280 nan 0.000 0.566 49 L N 2.292 123.138 121.223 -0.629 0.000 2.584 49 L HA -0.018 4.321 4.340 -0.001 0.000 0.272 49 L C 1.250 178.020 176.870 -0.167 0.000 1.195 49 L CA 0.247 54.872 54.840 -0.359 0.000 0.920 49 L CB 0.677 42.535 42.059 -0.335 0.000 1.173 49 L HN 0.173 nan 8.230 nan 0.000 0.489 50 K N 1.028 121.377 120.400 -0.084 0.000 2.276 50 K HA 0.077 4.397 4.320 -0.001 0.000 0.198 50 K C 0.691 177.267 176.600 -0.040 0.000 1.052 50 K CA 0.659 56.917 56.287 -0.049 0.000 0.984 50 K CB 0.370 32.859 32.500 -0.018 0.000 0.836 50 K HN 0.800 nan 8.250 nan 0.000 0.490 51 T N -2.504 112.029 114.554 -0.035 0.000 2.907 51 T HA 0.200 4.549 4.350 -0.001 0.000 0.290 51 T C 0.791 175.478 174.700 -0.021 0.000 1.066 51 T CA -0.909 61.177 62.100 -0.024 0.000 1.012 51 T CB 2.320 71.178 68.868 -0.016 0.000 1.184 51 T HN 0.065 nan 8.240 nan 0.000 0.522 52 E N 0.240 120.430 120.200 -0.016 0.000 2.110 52 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 52 E C 2.195 178.784 176.600 -0.019 0.000 0.988 52 E CA 1.206 57.597 56.400 -0.015 0.000 0.804 52 E CB -0.481 29.206 29.700 -0.021 0.000 0.745 52 E HN 0.753 nan 8.360 nan 0.000 0.458 53 A N 1.097 123.907 122.820 -0.017 0.000 1.902 53 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 53 A C 1.927 179.504 177.584 -0.011 0.000 1.181 53 A CA 1.637 53.666 52.037 -0.014 0.000 0.623 53 A CB -0.464 18.530 19.000 -0.010 0.000 0.818 53 A HN 0.322 nan 8.150 nan 0.000 0.443 54 E N -0.851 119.342 120.200 -0.012 0.000 2.106 54 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 54 E C 2.059 178.649 176.600 -0.017 0.000 0.984 54 E CA 1.290 57.685 56.400 -0.008 0.000 0.806 54 E CB -0.220 29.470 29.700 -0.016 0.000 0.750 54 E HN 0.677 nan 8.360 nan 0.000 0.458 55 M N 0.431 120.015 119.600 -0.028 0.000 2.132 55 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 55 M C 2.076 178.354 176.300 -0.036 0.000 1.065 55 M CA 1.359 56.639 55.300 -0.033 0.000 1.122 55 M CB -0.039 32.559 32.600 -0.003 0.000 1.365 55 M HN -0.088 nan 8.290 nan 0.000 0.411 56 K N 0.180 120.562 120.400 -0.030 0.000 2.148 56 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 56 K C 1.781 178.368 176.600 -0.020 0.000 1.050 56 K CA 1.357 57.624 56.287 -0.033 0.000 0.942 56 K CB -0.155 32.326 32.500 -0.031 0.000 0.724 56 K HN 0.288 nan 8.250 nan 0.000 0.446 57 A N 1.070 123.886 122.820 -0.007 0.000 2.251 57 A HA 0.010 4.330 4.320 -0.001 0.000 0.209 57 A C 0.941 178.539 177.584 0.023 0.000 1.187 57 A CA 0.014 52.055 52.037 0.007 0.000 0.823 57 A CB 0.115 19.123 19.000 0.013 0.000 0.846 57 A HN 0.118 nan 8.150 nan 0.000 0.486 58 S N 0.134 115.847 115.700 0.021 0.000 2.422 58 S HA 0.213 4.682 4.470 -0.001 0.000 0.283 58 S C 0.939 175.569 174.600 0.051 0.000 1.163 58 S CA -0.135 58.099 58.200 0.056 0.000 1.054 58 S CB 0.763 63.998 63.200 0.060 0.000 0.967 58 S HN 0.460 nan 8.310 nan 0.000 0.499 59 E N 3.989 124.233 120.200 0.074 0.000 2.150 59 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 59 E C 0.935 177.598 176.600 0.105 0.000 0.985 59 E CA 1.664 58.105 56.400 0.070 0.000 0.814 59 E CB -0.023 29.716 29.700 0.066 0.000 0.752 59 E HN 0.740 nan 8.360 nan 0.000 0.466 60 D N -0.267 120.240 120.400 0.178 0.000 2.123 60 D HA -0.121 4.519 4.640 -0.001 0.000 0.200 60 D C 1.819 178.273 176.300 0.257 0.000 0.976 60 D CA 0.626 54.799 54.000 0.288 0.000 0.831 60 D CB -0.265 40.789 40.800 0.423 0.000 0.974 60 D HN 0.206 nan 8.370 nan 0.000 0.469 61 L N 1.306 122.538 121.223 0.014 0.000 2.046 61 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 61 L C 2.092 178.869 176.870 -0.155 0.000 1.077 61 L CA 1.792 56.359 54.840 -0.455 0.000 0.747 61 L CB -0.419 41.330 42.059 -0.517 0.000 0.896 61 L HN -0.126 nan 8.230 nan 0.000 0.432 62 K N -0.488 119.878 120.400 -0.057 0.000 2.032 62 K HA -0.216 4.103 4.320 -0.001 0.000 0.209 62 K C 2.089 178.697 176.600 0.014 0.000 1.048 62 K CA 1.727 57.997 56.287 -0.028 0.000 0.927 62 K CB -0.088 32.407 32.500 -0.008 0.000 0.712 62 K HN 0.300 nan 8.250 nan 0.000 0.441 63 K N -0.797 119.643 120.400 0.068 0.000 2.147 63 K HA -0.192 4.128 4.320 -0.001 0.000 0.205 63 K C 2.163 178.839 176.600 0.127 0.000 1.049 63 K CA 1.442 57.786 56.287 0.096 0.000 0.936 63 K CB -0.254 32.322 32.500 0.127 0.000 0.722 63 K HN 0.313 nan 8.250 nan 0.000 0.446 64 H N 0.494 119.612 119.070 0.080 0.000 2.357 64 H HA -0.025 4.530 4.556 -0.001 0.000 0.301 64 H C 2.060 177.424 175.328 0.059 0.000 1.082 64 H CA 1.781 57.898 56.048 0.115 0.000 1.342 64 H CB -0.488 29.367 29.762 0.156 0.000 1.389 64 H HN 0.229 nan 8.280 nan 0.000 0.511 65 G N -0.176 108.580 108.800 -0.075 0.000 2.469 65 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.220 65 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.220 65 G C 1.823 176.674 174.900 -0.080 0.000 1.136 65 G CA 1.269 46.304 45.100 -0.108 0.000 0.759 65 G HN 0.388 nan 8.290 nan 0.000 0.562 66 V N 0.753 120.641 119.914 -0.042 0.000 2.427 66 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 66 V C 3.112 179.196 176.094 -0.017 0.000 1.051 66 V CA 2.250 64.540 62.300 -0.015 0.000 1.048 66 V CB -0.729 31.098 31.823 0.006 0.000 0.666 66 V HN 0.384 nan 8.190 nan 0.000 0.456 67 T N -0.076 114.448 114.554 -0.050 0.000 2.737 67 T HA -0.141 4.208 4.350 -0.001 0.000 0.265 67 T C 1.971 176.633 174.700 -0.064 0.000 1.038 67 T CA 1.595 63.671 62.100 -0.040 0.000 1.144 67 T CB -0.151 68.701 68.868 -0.027 0.000 0.866 67 T HN 0.272 nan 8.240 nan 0.000 0.434 68 V N 1.678 121.494 119.914 -0.164 0.000 2.261 68 V HA -0.111 4.009 4.120 -0.001 0.000 0.246 68 V C 2.506 178.600 176.094 -0.001 0.000 1.047 68 V CA 1.542 63.792 62.300 -0.084 0.000 1.015 68 V CB -0.654 31.104 31.823 -0.109 0.000 0.642 68 V HN 0.439 nan 8.190 nan 0.000 0.446 69 L N -0.429 120.818 121.223 0.039 0.000 2.141 69 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 69 L C 2.555 179.550 176.870 0.209 0.000 1.094 69 L CA 1.655 56.600 54.840 0.176 0.000 0.763 69 L CB -0.936 41.221 42.059 0.163 0.000 0.908 69 L HN 0.384 nan 8.230 nan 0.000 0.437 70 T N -0.055 114.564 114.554 0.107 0.000 2.821 70 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 70 T C 2.024 176.751 174.700 0.046 0.000 1.046 70 T CA 1.196 63.355 62.100 0.098 0.000 1.139 70 T CB -0.064 68.839 68.868 0.059 0.000 0.871 70 T HN 0.429 nan 8.240 nan 0.000 0.454 71 A N 1.197 124.026 122.820 0.016 0.000 1.930 71 A HA 0.055 4.374 4.320 -0.001 0.000 0.217 71 A C 2.194 179.720 177.584 -0.096 0.000 1.175 71 A CA 1.005 53.031 52.037 -0.018 0.000 0.627 71 A CB -0.657 18.343 19.000 -0.000 0.000 0.815 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 L N 0.138 121.278 121.223 -0.138 0.000 2.056 72 L HA 0.042 4.381 4.340 -0.001 0.000 0.207 72 L C 2.351 178.959 176.870 -0.437 0.000 1.078 72 L CA 2.244 56.886 54.840 -0.329 0.000 0.749 72 L CB -1.116 40.739 42.059 -0.340 0.000 0.901 72 L HN 0.280 nan 8.230 nan 0.000 0.433 73 G N -0.897 107.705 108.800 -0.329 0.000 2.440 73 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 73 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 73 G C 1.606 176.343 174.900 -0.271 0.000 1.154 73 G CA 0.820 45.639 45.100 -0.469 0.000 0.767 73 G HN 0.633 nan 8.290 nan 0.000 0.552 74 A N 0.460 123.202 122.820 -0.130 0.000 1.972 74 A HA 0.069 4.388 4.320 -0.001 0.000 0.219 74 A C 2.380 179.900 177.584 -0.107 0.000 1.169 74 A CA 1.223 53.208 52.037 -0.088 0.000 0.635 74 A CB -0.297 18.678 19.000 -0.040 0.000 0.810 74 A HN 0.396 nan 8.150 nan 0.000 0.446 75 I N -0.583 119.904 120.570 -0.138 0.000 2.353 75 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 75 I C 2.235 178.295 176.117 -0.094 0.000 1.119 75 I CA 0.824 62.074 61.300 -0.084 0.000 1.417 75 I CB -0.159 37.757 38.000 -0.140 0.000 1.078 75 I HN 0.280 nan 8.210 nan 0.000 0.421 76 L N 0.259 121.349 121.223 -0.221 0.000 2.093 76 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 76 L C 2.307 179.041 176.870 -0.228 0.000 1.085 76 L CA 1.303 56.040 54.840 -0.172 0.000 0.755 76 L CB -0.495 41.356 42.059 -0.347 0.000 0.904 76 L HN 0.138 nan 8.230 nan 0.000 0.435 77 K N -0.232 120.037 120.400 -0.218 0.000 2.362 77 K HA -0.100 4.219 4.320 -0.001 0.000 0.200 77 K C 1.795 178.253 176.600 -0.238 0.000 1.046 77 K CA 0.580 56.754 56.287 -0.189 0.000 0.952 77 K CB 0.096 32.524 32.500 -0.121 0.000 0.753 77 K HN 0.062 nan 8.250 nan 0.000 0.466 78 K N 0.983 121.245 120.400 -0.230 0.000 2.486 78 K HA -0.007 4.312 4.320 -0.001 0.000 0.194 78 K C -0.030 176.339 176.600 -0.385 0.000 1.033 78 K CA 0.417 56.579 56.287 -0.209 0.000 1.004 78 K CB 0.119 32.571 32.500 -0.079 0.000 0.798 78 K HN 0.052 nan 8.250 nan 0.000 0.495 79 K N -0.175 119.727 120.400 -0.830 0.000 3.156 79 K HA -0.272 4.047 4.320 -0.001 0.000 0.266 79 K C 0.695 176.662 176.600 -1.055 0.000 0.966 79 K CA 0.335 55.536 56.287 -1.810 0.000 0.719 79 K CB -1.685 29.964 32.500 -1.417 0.000 1.333 79 K HN 0.512 nan 8.250 nan 0.000 0.468 80 G N -0.614 107.814 108.800 -0.620 0.000 2.308 80 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.221 80 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.221 80 G C -0.106 174.309 174.900 -0.809 0.000 1.032 80 G CA 0.190 44.994 45.100 -0.494 0.000 0.623 80 G HN 0.550 nan 8.290 nan 0.000 0.506 81 H N 1.769 120.583 119.070 -0.425 0.000 2.799 81 H HA 0.443 4.998 4.556 -0.000 0.000 0.225 81 H C 1.251 176.467 175.328 -0.188 0.000 1.904 81 H CA 0.535 56.414 56.048 -0.282 0.000 1.344 81 H CB -0.593 29.056 29.762 -0.189 0.000 1.744 81 H HN 0.776 nan 8.280 nan 0.000 0.542 82 H N -0.793 118.289 119.070 0.019 0.000 2.475 82 H HA 0.186 4.741 4.556 -0.002 0.000 0.276 82 H C 0.350 175.695 175.328 0.028 0.000 1.126 82 H CA -0.196 55.862 56.048 0.017 0.000 1.023 82 H CB 0.471 30.246 29.762 0.020 0.000 1.669 82 H HN 0.297 nan 8.280 nan 0.000 0.573 83 E N 2.218 122.542 120.200 0.207 0.000 2.058 83 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 83 E C 2.457 179.120 176.600 0.105 0.000 0.997 83 E CA 1.818 58.310 56.400 0.153 0.000 0.801 83 E CB -0.137 29.615 29.700 0.086 0.000 0.746 83 E HN 0.616 nan 8.360 nan 0.000 0.450 84 A N 0.781 123.651 122.820 0.083 0.000 1.902 84 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 84 A C 1.961 179.582 177.584 0.061 0.000 1.181 84 A CA 1.671 53.744 52.037 0.060 0.000 0.623 84 A CB -0.461 18.564 19.000 0.043 0.000 0.818 84 A HN 0.135 nan 8.150 nan 0.000 0.443 85 E N -0.493 119.750 120.200 0.071 0.000 2.150 85 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 85 E C 1.659 178.292 176.600 0.054 0.000 0.985 85 E CA 0.698 57.133 56.400 0.058 0.000 0.814 85 E CB -0.223 29.511 29.700 0.056 0.000 0.752 85 E HN 0.430 nan 8.360 nan 0.000 0.466 86 L N 0.610 121.865 121.223 0.053 0.000 2.313 86 L HA -0.045 4.295 4.340 -0.001 0.000 0.214 86 L C 1.687 178.581 176.870 0.039 0.000 1.119 86 L CA 1.376 56.230 54.840 0.022 0.000 0.809 86 L CB -0.244 41.798 42.059 -0.028 0.000 0.933 86 L HN -0.030 nan 8.230 nan 0.000 0.449 87 K N -0.036 120.395 120.400 0.052 0.000 1.978 87 K HA -0.157 4.162 4.320 -0.001 0.000 0.214 87 K C -0.394 176.247 176.600 0.069 0.000 1.049 87 K CA 1.990 58.311 56.287 0.056 0.000 0.939 87 K CB -1.334 31.196 32.500 0.050 0.000 0.721 87 K HN 0.271 nan 8.250 nan 0.000 0.441 88 P HA -0.171 nan 4.420 nan 0.000 0.217 88 P C 1.402 178.776 177.300 0.124 0.000 1.150 88 P CA 1.072 64.222 63.100 0.084 0.000 0.832 88 P CB 0.077 31.824 31.700 0.078 0.000 0.787 89 L N 0.187 121.480 121.223 0.117 0.000 2.017 89 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 89 L C 2.535 179.518 176.870 0.189 0.000 1.073 89 L CA 2.145 57.066 54.840 0.134 0.000 0.745 89 L CB -1.531 40.554 42.059 0.044 0.000 0.894 89 L HN -0.091 nan 8.230 nan 0.000 0.432 90 A N -1.289 121.616 122.820 0.143 0.000 1.933 90 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 90 A C 2.303 180.047 177.584 0.267 0.000 1.175 90 A CA 1.777 53.960 52.037 0.243 0.000 0.628 90 A CB -0.652 18.438 19.000 0.150 0.000 0.814 90 A HN 0.658 nan 8.150 nan 0.000 0.444 91 Q N 0.279 120.172 119.800 0.155 0.000 2.079 91 Q HA -0.155 4.184 4.340 -0.001 0.000 0.200 91 Q C 2.236 178.252 176.000 0.025 0.000 0.974 91 Q CA 2.127 57.976 55.803 0.076 0.000 0.840 91 Q CB -0.186 28.580 28.738 0.046 0.000 0.898 91 Q HN 0.763 nan 8.270 nan 0.000 0.430 92 S N -0.994 114.753 115.700 0.078 0.000 2.406 92 S HA -0.134 4.335 4.470 -0.001 0.000 0.228 92 S C 1.393 175.910 174.600 -0.139 0.000 1.020 92 S CA 1.080 59.240 58.200 -0.066 0.000 0.965 92 S CB -0.381 62.842 63.200 0.039 0.000 0.798 92 S HN 0.501 nan 8.310 nan 0.000 0.488 93 H N 1.302 120.416 119.070 0.073 0.000 2.512 93 H HA 0.490 5.045 4.556 -0.002 0.000 0.279 93 H C 2.282 177.530 175.328 -0.133 0.000 0.999 93 H CA 0.825 56.968 56.048 0.158 0.000 1.283 93 H CB -0.294 29.681 29.762 0.356 0.000 1.421 93 H HN 0.580 nan 8.280 nan 0.000 0.554 94 A N -0.598 122.103 122.820 -0.197 0.000 1.943 94 A HA -0.017 4.303 4.320 -0.001 0.000 0.213 94 A C 2.062 179.172 177.584 -0.791 0.000 1.181 94 A CA 1.507 53.052 52.037 -0.821 0.000 0.653 94 A CB -0.172 18.517 19.000 -0.520 0.000 0.833 94 A HN 0.363 nan 8.150 nan 0.000 0.451 95 T N -1.242 113.059 114.554 -0.422 0.000 3.021 95 T HA 0.083 4.432 4.350 -0.001 0.000 0.245 95 T C 1.924 176.430 174.700 -0.324 0.000 1.028 95 T CA 1.144 63.040 62.100 -0.340 0.000 1.139 95 T CB 0.135 68.880 68.868 -0.205 0.000 0.884 95 T HN 0.443 nan 8.240 nan 0.000 0.457 96 K N 0.120 120.296 120.400 -0.373 0.000 2.121 96 K HA -0.001 4.319 4.320 -0.001 0.000 0.203 96 K C 2.096 178.469 176.600 -0.379 0.000 1.041 96 K CA 0.529 56.578 56.287 -0.397 0.000 0.969 96 K CB 0.069 32.256 32.500 -0.522 0.000 0.799 96 K HN 0.276 nan 8.250 nan 0.000 0.456 97 H N 0.573 119.490 119.070 -0.255 0.000 2.482 97 H HA 0.073 4.628 4.556 -0.001 0.000 0.286 97 H C 0.249 175.421 175.328 -0.260 0.000 1.017 97 H CA 0.754 56.634 56.048 -0.280 0.000 1.322 97 H CB 0.124 29.643 29.762 -0.405 0.000 1.426 97 H HN 0.051 nan 8.280 nan 0.000 0.546 98 K N 0.626 120.871 120.400 -0.258 0.000 3.898 98 K HA -0.110 4.209 4.320 -0.001 0.000 0.282 98 K C -1.420 175.108 176.600 -0.121 0.000 1.014 98 K CA 0.033 56.105 56.287 -0.357 0.000 0.848 98 K CB -1.424 30.926 32.500 -0.249 0.000 1.469 98 K HN 0.146 nan 8.250 nan 0.000 0.446 99 I N 2.977 123.547 120.570 0.001 0.000 2.330 99 I HA 0.325 4.495 4.170 -0.001 0.000 0.289 99 I C -1.879 174.414 176.117 0.293 0.000 1.001 99 I CA -2.683 58.731 61.300 0.191 0.000 1.193 99 I CB 0.894 39.112 38.000 0.363 0.000 1.345 99 I HN 0.112 nan 8.210 nan 0.000 0.461 100 P HA 0.228 nan 4.420 nan 0.000 0.274 100 P C 1.248 178.587 177.300 0.064 0.000 1.231 100 P CA -0.408 62.679 63.100 -0.021 0.000 0.790 100 P CB 1.359 32.843 31.700 -0.359 0.000 0.951 101 I N 1.518 122.128 120.570 0.067 0.000 2.248 101 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 101 I C 2.099 178.167 176.117 -0.083 0.000 1.107 101 I CA 1.874 63.170 61.300 -0.006 0.000 1.373 101 I CB -1.286 36.672 38.000 -0.069 0.000 1.055 101 I HN 0.457 nan 8.210 nan 0.000 0.418 102 K N 0.889 121.191 120.400 -0.165 0.000 2.147 102 K HA -0.210 4.110 4.320 -0.001 0.000 0.205 102 K C 2.015 178.306 176.600 -0.515 0.000 1.049 102 K CA 1.546 57.631 56.287 -0.336 0.000 0.936 102 K CB -0.362 31.947 32.500 -0.318 0.000 0.722 102 K HN 0.160 nan 8.250 nan 0.000 0.446 103 Y N 0.495 120.566 120.300 -0.382 0.000 2.337 103 Y HA 0.065 4.615 4.550 -0.001 0.000 0.293 103 Y C 1.805 177.697 175.900 -0.013 0.000 1.123 103 Y CA 0.451 58.433 58.100 -0.197 0.000 1.201 103 Y CB -0.270 38.248 38.460 0.097 0.000 1.011 103 Y HN -0.015 nan 8.280 nan 0.000 0.545 104 L N -0.538 120.787 121.223 0.170 0.000 2.201 104 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 104 L C 2.082 179.030 176.870 0.130 0.000 1.105 104 L CA 1.175 56.125 54.840 0.183 0.000 0.775 104 L CB -0.350 41.781 42.059 0.120 0.000 0.913 104 L HN 0.192 nan 8.230 nan 0.000 0.440 105 E N -0.306 119.899 120.200 0.008 0.000 2.072 105 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 105 E C 2.130 178.813 176.600 0.138 0.000 0.985 105 E CA 1.042 57.455 56.400 0.021 0.000 0.801 105 E CB -0.002 29.645 29.700 -0.090 0.000 0.750 105 E HN 0.286 nan 8.360 nan 0.000 0.452 106 F N 0.709 120.661 119.950 0.003 0.000 2.102 106 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 106 F C 2.279 178.095 175.800 0.026 0.000 1.105 106 F CA 0.672 58.602 58.000 -0.117 0.000 1.239 106 F CB -0.755 38.027 39.000 -0.364 0.000 0.991 106 F HN 0.043 nan 8.300 nan 0.000 0.474 107 I N -0.906 119.826 120.570 0.270 0.000 2.394 107 I HA -0.257 3.912 4.170 -0.001 0.000 0.251 107 I C 2.204 178.426 176.117 0.175 0.000 1.136 107 I CA 0.894 62.314 61.300 0.199 0.000 1.425 107 I CB -0.189 37.932 38.000 0.203 0.000 1.079 107 I HN -0.004 nan 8.210 nan 0.000 0.425 108 S N 0.259 116.071 115.700 0.186 0.000 2.382 108 S HA -0.247 4.222 4.470 -0.001 0.000 0.228 108 S C 1.828 176.533 174.600 0.176 0.000 1.027 108 S CA 1.536 59.837 58.200 0.169 0.000 0.991 108 S CB -0.257 63.044 63.200 0.169 0.000 0.823 108 S HN 0.555 nan 8.310 nan 0.000 0.469 109 E N 1.266 121.582 120.200 0.192 0.000 2.106 109 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 109 E C 2.058 178.770 176.600 0.187 0.000 0.984 109 E CA 0.949 57.466 56.400 0.196 0.000 0.806 109 E CB -0.206 29.630 29.700 0.227 0.000 0.750 109 E HN 0.481 nan 8.360 nan 0.000 0.458 110 A N 1.042 123.960 122.820 0.162 0.000 1.898 110 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 110 A C 2.137 179.806 177.584 0.141 0.000 1.181 110 A CA 1.011 53.122 52.037 0.122 0.000 0.620 110 A CB -0.512 18.525 19.000 0.062 0.000 0.819 110 A HN 0.309 nan 8.150 nan 0.000 0.442 111 I N -0.295 120.355 120.570 0.134 0.000 2.163 111 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 111 I C 2.293 178.479 176.117 0.115 0.000 1.085 111 I CA 1.430 62.806 61.300 0.126 0.000 1.347 111 I CB -0.280 37.810 38.000 0.152 0.000 1.044 111 I HN 0.298 nan 8.210 nan 0.000 0.408 112 I N -0.183 120.496 120.570 0.182 0.000 2.286 112 I HA -0.336 3.833 4.170 -0.001 0.000 0.248 112 I C 2.623 178.872 176.117 0.219 0.000 1.115 112 I CA 1.494 62.947 61.300 0.254 0.000 1.392 112 I CB -0.476 37.714 38.000 0.316 0.000 1.065 112 I HN 0.305 nan 8.210 nan 0.000 0.418 113 H N 0.429 119.568 119.070 0.114 0.000 2.321 113 H HA -0.141 4.414 4.556 -0.001 0.000 0.300 113 H C 2.141 177.516 175.328 0.078 0.000 1.087 113 H CA 2.024 58.129 56.048 0.095 0.000 1.319 113 H CB -0.019 29.775 29.762 0.052 0.000 1.379 113 H HN 0.039 nan 8.280 nan 0.000 0.501 114 V N 0.647 120.609 119.914 0.081 0.000 2.358 114 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 114 V C 2.608 178.635 176.094 -0.112 0.000 1.047 114 V CA 1.704 63.993 62.300 -0.018 0.000 1.035 114 V CB -0.521 31.317 31.823 0.026 0.000 0.658 114 V HN 0.427 nan 8.190 nan 0.000 0.452 115 L N -0.429 120.687 121.223 -0.179 0.000 2.093 115 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 115 L C 2.574 179.260 176.870 -0.307 0.000 1.085 115 L CA 1.988 56.601 54.840 -0.379 0.000 0.755 115 L CB -0.831 40.621 42.059 -1.012 0.000 0.904 115 L HN 0.472 nan 8.230 nan 0.000 0.435 116 H N 0.209 119.171 119.070 -0.179 0.000 2.421 116 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 116 H C 2.331 177.640 175.328 -0.031 0.000 1.087 116 H CA 1.790 57.927 56.048 0.148 0.000 1.330 116 H CB 0.220 30.093 29.762 0.186 0.000 1.388 116 H HN 0.345 nan 8.280 nan 0.000 0.526 117 S N -0.618 114.992 115.700 -0.151 0.000 2.439 117 S HA 0.041 4.510 4.470 -0.001 0.000 0.224 117 S C 2.039 176.488 174.600 -0.251 0.000 1.029 117 S CA 0.217 58.282 58.200 -0.225 0.000 0.946 117 S CB 0.148 63.224 63.200 -0.207 0.000 0.797 117 S HN 0.388 nan 8.310 nan 0.000 0.504 118 R N 0.287 120.601 120.500 -0.310 0.000 2.173 118 R HA 0.183 4.523 4.340 -0.001 0.000 0.208 118 R C 0.185 176.043 176.300 -0.737 0.000 1.035 118 R CA 0.735 56.526 56.100 -0.515 0.000 1.004 118 R CB 0.069 29.989 30.300 -0.634 0.000 0.917 118 R HN 0.474 nan 8.270 nan 0.000 0.462 119 H N -0.110 118.910 119.070 -0.082 0.000 2.439 119 H HA 0.186 4.741 4.556 -0.001 0.000 0.230 119 H C -1.978 173.365 175.328 0.025 0.000 1.420 119 H CA -2.014 54.018 56.048 -0.026 0.000 1.305 119 H CB 1.166 30.914 29.762 -0.023 0.000 1.667 119 H HN 0.053 nan 8.280 nan 0.000 0.515 120 P HA -0.094 nan 4.420 nan 0.000 0.220 120 P C 1.747 179.087 177.300 0.067 0.000 1.148 120 P CA 0.996 64.102 63.100 0.009 0.000 0.803 120 P CB 0.098 31.755 31.700 -0.070 0.000 0.782 121 G N -0.454 108.396 108.800 0.083 0.000 2.484 121 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 121 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 121 G C 1.123 176.085 174.900 0.104 0.000 1.130 121 G CA 0.476 45.623 45.100 0.079 0.000 0.784 121 G HN 0.321 nan 8.290 nan 0.000 0.543 122 N N -1.574 117.226 118.700 0.166 0.000 2.194 122 N HA 0.238 4.977 4.740 -0.001 0.000 0.231 122 N C -0.579 175.114 175.510 0.305 0.000 1.247 122 N CA -0.340 52.819 53.050 0.182 0.000 0.884 122 N CB 0.664 39.242 38.487 0.152 0.000 1.146 122 N HN 0.139 nan 8.380 nan 0.000 0.516 123 F N 0.914 120.909 119.950 0.076 0.000 2.688 123 F HA 0.515 5.041 4.527 -0.001 0.000 0.376 123 F C 0.994 176.838 175.800 0.073 0.000 1.428 123 F CA -0.971 57.081 58.000 0.086 0.000 1.156 123 F CB -0.120 38.952 39.000 0.119 0.000 1.141 123 F HN -0.097 nan 8.300 nan 0.000 0.521 124 G N 0.440 109.249 108.800 0.016 0.000 2.479 124 G HA2 0.308 4.268 3.960 -0.001 0.000 0.275 124 G HA3 0.308 4.268 3.960 -0.001 0.000 0.275 124 G C 1.187 176.010 174.900 -0.129 0.000 1.421 124 G CA 0.126 45.209 45.100 -0.027 0.000 1.059 124 G HN 0.448 nan 8.290 nan 0.000 0.535 125 A N -0.768 122.003 122.820 -0.082 0.000 1.877 125 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 125 A C 2.044 179.542 177.584 -0.143 0.000 1.186 125 A CA 2.266 54.241 52.037 -0.104 0.000 0.620 125 A CB -0.554 18.414 19.000 -0.055 0.000 0.822 125 A HN 0.508 nan 8.150 nan 0.000 0.443 126 D N 0.031 120.366 120.400 -0.110 0.000 2.117 126 D HA -0.034 4.606 4.640 -0.001 0.000 0.197 126 D C 2.228 178.441 176.300 -0.144 0.000 0.987 126 D CA 1.506 55.443 54.000 -0.105 0.000 0.829 126 D CB -0.460 40.298 40.800 -0.069 0.000 0.961 126 D HN 0.419 nan 8.370 nan 0.000 0.460 127 A N 0.775 123.494 122.820 -0.168 0.000 1.902 127 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 127 A C 2.149 179.480 177.584 -0.422 0.000 1.181 127 A CA 1.796 53.724 52.037 -0.182 0.000 0.623 127 A CB -0.703 18.243 19.000 -0.090 0.000 0.818 127 A HN 0.258 nan 8.150 nan 0.000 0.443 128 Q N -0.569 118.766 119.800 -0.776 0.000 2.124 128 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 128 Q C 1.998 177.799 176.000 -0.331 0.000 0.977 128 Q CA 1.613 56.838 55.803 -0.964 0.000 0.850 128 Q CB -0.532 27.724 28.738 -0.802 0.000 0.901 128 Q HN 0.558 nan 8.270 nan 0.000 0.429 129 G N 0.224 108.888 108.800 -0.228 0.000 2.418 129 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 129 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 129 G C 1.438 176.268 174.900 -0.117 0.000 1.158 129 G CA 0.805 45.827 45.100 -0.130 0.000 0.771 129 G HN 0.495 nan 8.290 nan 0.000 0.545 130 A N 0.347 123.088 122.820 -0.131 0.000 1.877 130 A HA 0.016 4.336 4.320 -0.001 0.000 0.216 130 A C 2.316 179.833 177.584 -0.112 0.000 1.186 130 A CA 2.249 54.202 52.037 -0.142 0.000 0.620 130 A CB -0.385 18.546 19.000 -0.116 0.000 0.822 130 A HN 0.393 nan 8.150 nan 0.000 0.443 131 M N 0.681 120.277 119.600 -0.007 0.000 2.117 131 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 131 M C 1.709 178.048 176.300 0.066 0.000 1.065 131 M CA 2.317 57.681 55.300 0.107 0.000 1.114 131 M CB -0.847 31.981 32.600 0.380 0.000 1.361 131 M HN 0.508 nan 8.290 nan 0.000 0.408 132 N N -0.003 118.726 118.700 0.047 0.000 2.104 132 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 132 N C 1.710 177.221 175.510 0.001 0.000 1.024 132 N CA 1.875 54.951 53.050 0.043 0.000 0.853 132 N CB -0.218 38.283 38.487 0.023 0.000 1.008 132 N HN 0.490 nan 8.380 nan 0.000 0.424 133 K N -0.506 119.859 120.400 -0.058 0.000 2.057 133 K HA -0.038 4.281 4.320 -0.001 0.000 0.207 133 K C 1.888 178.427 176.600 -0.102 0.000 1.049 133 K CA 1.252 57.482 56.287 -0.095 0.000 0.931 133 K CB -0.275 32.126 32.500 -0.165 0.000 0.714 133 K HN 0.293 nan 8.250 nan 0.000 0.440 134 A N 0.854 123.581 122.820 -0.155 0.000 1.933 134 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 134 A C 2.016 179.650 177.584 0.084 0.000 1.175 134 A CA 1.211 53.185 52.037 -0.105 0.000 0.628 134 A CB -0.496 18.429 19.000 -0.125 0.000 0.814 134 A HN 0.268 nan 8.150 nan 0.000 0.444 135 L N -0.916 120.354 121.223 0.079 0.000 2.156 135 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 135 L C 2.474 179.455 176.870 0.185 0.000 1.095 135 L CA 1.074 56.008 54.840 0.157 0.000 0.770 135 L CB -0.479 41.657 42.059 0.128 0.000 0.914 135 L HN 0.456 nan 8.230 nan 0.000 0.439 136 E N 0.120 120.377 120.200 0.095 0.000 2.106 136 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 136 E C 2.103 178.736 176.600 0.055 0.000 0.984 136 E CA 0.930 57.365 56.400 0.057 0.000 0.806 136 E CB -0.053 29.660 29.700 0.022 0.000 0.750 136 E HN 0.261 nan 8.360 nan 0.000 0.458 137 L N 0.692 121.969 121.223 0.091 0.000 2.056 137 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 137 L C 2.136 179.098 176.870 0.152 0.000 1.078 137 L CA 1.492 56.407 54.840 0.125 0.000 0.749 137 L CB -0.560 41.612 42.059 0.188 0.000 0.901 137 L HN 0.078 nan 8.230 nan 0.000 0.433 138 F N 0.524 120.493 119.950 0.031 0.000 2.126 138 F HA -0.215 4.312 4.527 0.000 0.000 0.299 138 F C 2.481 178.207 175.800 -0.122 0.000 1.096 138 F CA 1.798 59.743 58.000 -0.092 0.000 1.255 138 F CB -0.348 38.594 39.000 -0.096 0.000 0.997 138 F HN 0.020 nan 8.300 nan 0.000 0.479 139 R N 0.329 120.650 120.500 -0.299 0.000 2.092 139 R HA -0.138 4.201 4.340 -0.001 0.000 0.231 139 R C 2.388 178.490 176.300 -0.331 0.000 1.119 139 R CA 1.472 57.315 56.100 -0.428 0.000 0.970 139 R CB -0.468 29.737 30.300 -0.159 0.000 0.864 139 R HN 0.324 nan 8.270 nan 0.000 0.440 140 K N 0.998 121.292 120.400 -0.176 0.000 2.026 140 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 140 K C 1.225 177.736 176.600 -0.149 0.000 1.048 140 K CA 2.010 58.220 56.287 -0.127 0.000 0.929 140 K CB 0.030 32.498 32.500 -0.053 0.000 0.713 140 K HN -0.013 nan 8.250 nan 0.000 0.439 141 D N 0.690 121.008 120.400 -0.136 0.000 2.144 141 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 141 D C 1.881 178.041 176.300 -0.232 0.000 0.978 141 D CA 0.672 54.606 54.000 -0.109 0.000 0.833 141 D CB 0.013 40.831 40.800 0.031 0.000 0.961 141 D HN 0.201 nan 8.370 nan 0.000 0.470 142 I N 0.951 121.252 120.570 -0.449 0.000 2.315 142 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 142 I C 2.275 178.038 176.117 -0.590 0.000 1.117 142 I CA 0.619 61.566 61.300 -0.588 0.000 1.404 142 I CB -0.809 36.625 38.000 -0.943 0.000 1.071 142 I HN -0.110 nan 8.210 nan 0.000 0.419 143 A N 0.716 123.250 122.820 -0.478 0.000 1.930 143 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 143 A C 2.545 180.059 177.584 -0.118 0.000 1.175 143 A CA 1.732 53.582 52.037 -0.311 0.000 0.627 143 A CB -0.642 18.234 19.000 -0.207 0.000 0.815 143 A HN 0.409 nan 8.150 nan 0.000 0.443 144 A N -0.090 122.665 122.820 -0.108 0.000 1.933 144 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 144 A C 2.032 179.617 177.584 0.001 0.000 1.175 144 A CA 1.801 53.814 52.037 -0.039 0.000 0.628 144 A CB -0.282 18.695 19.000 -0.037 0.000 0.814 144 A HN 0.369 nan 8.150 nan 0.000 0.444 145 K N -0.668 119.722 120.400 -0.015 0.000 2.057 145 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 145 K C 1.772 178.475 176.600 0.171 0.000 1.050 145 K CA 1.143 57.460 56.287 0.050 0.000 0.935 145 K CB -0.993 31.522 32.500 0.024 0.000 0.715 145 K HN 0.524 nan 8.250 nan 0.000 0.439 146 Y N 1.951 122.262 120.300 0.018 0.000 2.114 146 Y HA -0.209 4.339 4.550 -0.003 0.000 0.282 146 Y C 2.441 178.375 175.900 0.056 0.000 1.165 146 Y CA 0.958 59.108 58.100 0.083 0.000 1.148 146 Y CB -0.676 37.832 38.460 0.080 0.000 0.972 146 Y HN 0.133 nan 8.280 nan 0.000 0.504 147 K N 0.376 120.882 120.400 0.177 0.000 2.057 147 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 147 K C 1.852 178.492 176.600 0.066 0.000 1.049 147 K CA 1.807 58.141 56.287 0.079 0.000 0.931 147 K CB -0.103 32.419 32.500 0.036 0.000 0.714 147 K HN 0.389 nan 8.250 nan 0.000 0.440 148 E N 0.242 120.483 120.200 0.068 0.000 2.204 148 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 148 E C 1.730 178.362 176.600 0.054 0.000 0.989 148 E CA 0.803 57.233 56.400 0.050 0.000 0.824 148 E CB 0.066 29.793 29.700 0.045 0.000 0.756 148 E HN 0.297 nan 8.360 nan 0.000 0.477 149 L N -0.734 120.537 121.223 0.080 0.000 2.554 149 L HA 0.142 4.482 4.340 -0.001 0.000 0.226 149 L C 1.276 178.175 176.870 0.049 0.000 1.137 149 L CA 0.407 55.285 54.840 0.063 0.000 0.863 149 L CB 0.231 42.338 42.059 0.081 0.000 0.985 149 L HN 0.274 nan 8.230 nan 0.000 0.451 150 G N -1.072 107.765 108.800 0.062 0.000 2.131 150 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.201 150 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.201 150 G C 0.173 175.127 174.900 0.091 0.000 1.000 150 G CA 0.247 45.377 45.100 0.050 0.000 0.680 150 G HN 0.296 nan 8.290 nan 0.000 0.514 151 Y N -0.394 119.859 120.300 -0.078 0.000 2.769 151 Y HA 0.353 4.904 4.550 0.002 0.000 0.266 151 Y C 1.583 177.425 175.900 -0.097 0.000 1.091 151 Y CA 1.316 59.328 58.100 -0.147 0.000 1.272 151 Y CB 0.115 38.380 38.460 -0.326 0.000 1.469 151 Y HN 0.194 nan 8.280 nan 0.000 0.475 152 Q N 2.031 121.755 119.800 -0.126 0.000 2.374 152 Q HA -0.156 4.184 4.340 -0.001 0.000 0.281 152 Q C 0.126 175.857 176.000 -0.450 0.000 1.154 152 Q CA 0.910 56.626 55.803 -0.145 0.000 0.926 152 Q CB -1.629 27.067 28.738 -0.069 0.000 1.308 152 Q HN 0.705 nan 8.270 nan 0.000 0.520 153 G N 0.000 108.040 108.800 -1.266 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.446 45.100 -1.089 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925