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 1m9e_1_D DATA FIRST_RESID 12 DATA SEQUENCE HQAISPRTLN AWVKVVEEKA FSPEVIPMFS ALSEGATPQD LNTMLNTVGG DATA SEQUENCE HQAAMQMLKE TINEEAAEWD RLHPVAAGPI APGQMREPRG SDIAGTTSTL DATA SEQUENCE QEQIGWMTHN PPIPVGEIYK RWIILGLNKI VRMYS 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.317 175.328 -0.018 0.000 0.993 12 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 12 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 13 Q N 1.967 121.230 119.800 -0.896 0.000 2.323 13 Q HA 0.503 4.843 4.340 0.000 0.000 0.271 13 Q C -0.178 175.390 176.000 -0.721 0.000 1.048 13 Q CA -0.687 54.743 55.803 -0.621 0.000 0.792 13 Q CB 2.689 31.262 28.738 -0.274 0.000 1.280 13 Q HN 0.702 nan 8.270 nan 0.000 0.441 14 A N 3.149 125.770 122.820 -0.332 0.000 2.547 14 A HA 0.171 4.492 4.320 0.000 0.000 0.233 14 A C 0.819 178.344 177.584 -0.099 0.000 1.067 14 A CA -0.305 51.676 52.037 -0.093 0.000 0.763 14 A CB -0.126 18.876 19.000 0.004 0.000 1.007 14 A HN 0.668 nan 8.150 nan 0.000 0.506 15 I N 0.498 121.042 120.570 -0.043 0.000 3.003 15 I HA 0.188 4.358 4.170 0.000 0.000 0.294 15 I C 0.449 176.545 176.117 -0.035 0.000 1.237 15 I CA 0.267 61.538 61.300 -0.048 0.000 1.417 15 I CB -0.586 37.391 38.000 -0.038 0.000 1.340 15 I HN 0.626 nan 8.210 nan 0.000 0.594 16 S N 4.135 119.814 115.700 -0.034 0.000 2.632 16 S HA 0.405 4.875 4.470 0.000 0.000 0.271 16 S C -1.806 172.795 174.600 0.002 0.000 1.260 16 S CA -1.177 57.011 58.200 -0.020 0.000 1.010 16 S CB 1.066 64.252 63.200 -0.023 0.000 0.965 16 S HN 0.552 nan 8.310 nan 0.000 0.534 17 P HA -0.120 nan 4.420 nan 0.000 0.218 17 P C 1.528 178.842 177.300 0.024 0.000 1.148 17 P CA 1.001 64.113 63.100 0.020 0.000 0.822 17 P CB 0.074 31.782 31.700 0.013 0.000 0.784 18 R N -0.473 120.034 120.500 0.012 0.000 2.061 18 R HA -0.081 4.259 4.340 0.000 0.000 0.230 18 R C 2.045 178.358 176.300 0.023 0.000 1.140 18 R CA 2.269 58.377 56.100 0.013 0.000 0.940 18 R CB -1.390 28.911 30.300 0.001 0.000 0.839 18 R HN -0.003 nan 8.270 nan 0.000 0.429 19 T N 1.509 116.072 114.554 0.016 0.000 2.737 19 T HA -0.144 4.206 4.350 0.000 0.000 0.269 19 T C 1.701 176.447 174.700 0.077 0.000 1.040 19 T CA 1.613 63.728 62.100 0.026 0.000 1.142 19 T CB -0.181 68.680 68.868 -0.010 0.000 0.861 19 T HN 0.169 nan 8.240 nan 0.000 0.456 20 L N 1.212 122.482 121.223 0.080 0.000 2.056 20 L HA -0.109 4.231 4.340 0.000 0.000 0.207 20 L C 2.805 179.763 176.870 0.148 0.000 1.078 20 L CA 1.045 55.973 54.840 0.147 0.000 0.749 20 L CB -0.704 41.423 42.059 0.113 0.000 0.901 20 L HN 0.351 nan 8.230 nan 0.000 0.433 21 N N 0.845 119.593 118.700 0.081 0.000 2.037 21 N HA -0.266 4.474 4.740 0.000 0.000 0.196 21 N C 1.846 177.387 175.510 0.051 0.000 1.034 21 N CA 2.061 55.140 53.050 0.049 0.000 0.861 21 N CB 0.042 38.545 38.487 0.027 0.000 1.039 21 N HN 0.321 nan 8.380 nan 0.000 0.427 22 A N 1.543 124.406 122.820 0.071 0.000 1.892 22 A HA -0.213 4.107 4.320 0.000 0.000 0.218 22 A C 2.170 179.829 177.584 0.126 0.000 1.188 22 A CA 1.625 53.709 52.037 0.078 0.000 0.631 22 A CB -1.659 17.390 19.000 0.082 0.000 0.822 22 A HN 0.796 nan 8.150 nan 0.000 0.447 23 W N 0.566 121.857 121.300 -0.016 0.000 2.363 23 W HA -0.156 4.504 4.660 0.000 0.000 0.296 23 W C 1.718 178.223 176.519 -0.023 0.000 1.212 23 W CA 1.829 59.171 57.345 -0.006 0.000 1.260 23 W CB -0.207 29.261 29.460 0.014 0.000 1.131 23 W HN 0.202 nan 8.180 nan 0.000 0.530 24 V N 2.160 122.001 119.914 -0.120 0.000 2.233 24 V HA -0.352 3.768 4.120 0.000 0.000 0.247 24 V C 2.616 178.545 176.094 -0.276 0.000 1.050 24 V CA 2.306 64.449 62.300 -0.260 0.000 1.010 24 V CB -0.908 30.858 31.823 -0.095 0.000 0.637 24 V HN -0.010 nan 8.190 nan 0.000 0.444 25 K N -0.177 120.133 120.400 -0.149 0.000 2.152 25 K HA -0.105 4.215 4.320 0.000 0.000 0.206 25 K C 2.001 178.498 176.600 -0.173 0.000 1.048 25 K CA 1.064 57.274 56.287 -0.130 0.000 0.933 25 K CB -0.903 31.557 32.500 -0.066 0.000 0.721 25 K HN 0.423 nan 8.250 nan 0.000 0.447 26 V N 0.774 120.570 119.914 -0.197 0.000 2.307 26 V HA -0.184 3.936 4.120 0.000 0.000 0.245 26 V C 2.416 178.282 176.094 -0.380 0.000 1.045 26 V CA 1.360 63.531 62.300 -0.214 0.000 1.024 26 V CB -0.346 31.412 31.823 -0.108 0.000 0.651 26 V HN -0.038 nan 8.190 nan 0.000 0.449 27 V N -0.326 119.197 119.914 -0.650 0.000 2.515 27 V HA -0.254 3.866 4.120 0.000 0.000 0.250 27 V C 2.375 178.118 176.094 -0.585 0.000 1.058 27 V CA 1.958 63.776 62.300 -0.804 0.000 1.064 27 V CB -0.650 30.515 31.823 -1.097 0.000 0.675 27 V HN 0.617 nan 8.190 nan 0.000 0.461 28 E N -0.151 119.810 120.200 -0.397 0.000 2.130 28 E HA -0.310 4.040 4.350 0.000 0.000 0.196 28 E C 2.159 178.645 176.600 -0.190 0.000 0.998 28 E CA 1.904 58.163 56.400 -0.234 0.000 0.806 28 E CB 0.125 29.725 29.700 -0.167 0.000 0.738 28 E HN 0.619 nan 8.360 nan 0.000 0.459 29 E N -0.574 119.509 120.200 -0.196 0.000 2.330 29 E HA 0.038 4.388 4.350 0.000 0.000 0.200 29 E C 0.267 176.775 176.600 -0.154 0.000 0.922 29 E CA 0.382 56.701 56.400 -0.135 0.000 0.935 29 E CB 0.545 30.189 29.700 -0.093 0.000 0.917 29 E HN -0.113 nan 8.360 nan 0.000 0.491 30 K N 0.945 121.220 120.400 -0.208 0.000 2.827 30 K HA 0.376 4.696 4.320 0.000 0.000 0.222 30 K C -0.585 175.822 176.600 -0.321 0.000 1.114 30 K CA -0.039 56.141 56.287 -0.180 0.000 1.206 30 K CB 0.675 33.105 32.500 -0.115 0.000 1.035 30 K HN 0.051 nan 8.250 nan 0.000 0.464 31 A N 1.172 123.715 122.820 -0.461 0.000 2.655 31 A HA 0.303 4.623 4.320 0.000 0.000 0.297 31 A C -0.334 176.996 177.584 -0.424 0.000 1.461 31 A CA -0.063 51.369 52.037 -1.008 0.000 1.146 31 A CB -0.918 17.599 19.000 -0.805 0.000 1.108 31 A HN 0.423 nan 8.150 nan 0.000 0.550 32 F N 0.151 120.029 119.950 -0.121 0.000 2.852 32 F HA -0.187 4.340 4.527 0.000 0.000 0.289 32 F C 0.960 176.758 175.800 -0.003 0.000 0.780 32 F CA 0.305 58.260 58.000 -0.075 0.000 1.431 32 F CB -2.540 36.343 39.000 -0.196 0.000 1.567 32 F HN 0.723 nan 8.300 nan 0.000 0.437 33 S N -1.047 114.739 115.700 0.143 0.000 2.687 33 S HA 0.748 5.219 4.470 0.000 0.000 0.283 33 S C -1.401 173.272 174.600 0.123 0.000 1.170 33 S CA -1.159 57.107 58.200 0.110 0.000 1.008 33 S CB 2.429 65.663 63.200 0.056 0.000 1.026 33 S HN -0.128 nan 8.310 nan 0.000 0.541 34 P HA -0.080 nan 4.420 nan 0.000 0.220 34 P C 0.714 178.072 177.300 0.097 0.000 1.144 34 P CA 1.154 64.311 63.100 0.095 0.000 0.800 34 P CB -0.056 31.689 31.700 0.074 0.000 0.772 35 E N -0.890 119.360 120.200 0.082 0.000 2.347 35 E HA -0.082 4.268 4.350 0.000 0.000 0.196 35 E C 1.851 178.518 176.600 0.112 0.000 1.008 35 E CA 0.233 56.681 56.400 0.080 0.000 0.852 35 E CB -0.577 29.154 29.700 0.052 0.000 0.783 35 E HN 0.063 nan 8.360 nan 0.000 0.505 36 V N 1.057 121.052 119.914 0.135 0.000 2.594 36 V HA -0.236 3.884 4.120 0.000 0.000 0.253 36 V C 1.805 178.080 176.094 0.302 0.000 1.069 36 V CA 1.403 63.831 62.300 0.213 0.000 1.082 36 V CB -0.170 31.778 31.823 0.208 0.000 0.680 36 V HN 0.277 nan 8.190 nan 0.000 0.469 37 I N 0.328 121.032 120.570 0.224 0.000 2.193 37 I HA -0.086 4.084 4.170 0.000 0.000 0.240 37 I C -0.059 176.183 176.117 0.208 0.000 1.084 37 I CA 1.364 62.797 61.300 0.220 0.000 1.365 37 I CB -1.597 36.491 38.000 0.147 0.000 1.064 37 I HN 0.349 nan 8.210 nan 0.000 0.410 38 P HA -0.172 nan 4.420 nan 0.000 0.216 38 P C 1.839 179.199 177.300 0.101 0.000 1.150 38 P CA 1.564 64.725 63.100 0.101 0.000 0.837 38 P CB -0.114 31.631 31.700 0.076 0.000 0.786 39 M N -2.212 117.479 119.600 0.151 0.000 2.132 39 M HA -0.113 4.367 4.480 0.000 0.000 0.263 39 M C 2.157 178.550 176.300 0.156 0.000 1.065 39 M CA 1.561 56.961 55.300 0.166 0.000 1.122 39 M CB -1.668 31.080 32.600 0.247 0.000 1.365 39 M HN -0.053 nan 8.290 nan 0.000 0.411 40 F N 1.469 121.479 119.950 0.099 0.000 2.161 40 F HA -0.186 4.341 4.527 0.000 0.000 0.300 40 F C 2.360 178.059 175.800 -0.168 0.000 1.089 40 F CA 1.663 59.562 58.000 -0.169 0.000 1.282 40 F CB -0.247 38.654 39.000 -0.164 0.000 1.010 40 F HN 0.070 nan 8.300 nan 0.000 0.485 41 S N 0.356 115.971 115.700 -0.143 0.000 2.387 41 S HA -0.056 4.414 4.470 0.000 0.000 0.226 41 S C 2.314 176.770 174.600 -0.240 0.000 1.026 41 S CA 0.853 58.919 58.200 -0.224 0.000 0.972 41 S CB -0.735 62.444 63.200 -0.035 0.000 0.814 41 S HN 0.530 nan 8.310 nan 0.000 0.477 42 A N 1.726 124.457 122.820 -0.147 0.000 1.898 42 A HA 0.057 4.378 4.320 0.000 0.000 0.216 42 A C 1.983 179.463 177.584 -0.173 0.000 1.181 42 A CA 1.004 52.966 52.037 -0.125 0.000 0.620 42 A CB -0.666 18.299 19.000 -0.057 0.000 0.819 42 A HN 0.460 nan 8.150 nan 0.000 0.442 43 L N 0.450 121.541 121.223 -0.219 0.000 2.376 43 L HA -0.055 4.286 4.340 0.000 0.000 0.219 43 L C 1.999 178.661 176.870 -0.346 0.000 1.133 43 L CA 1.351 56.056 54.840 -0.223 0.000 0.816 43 L CB -0.411 41.545 42.059 -0.171 0.000 0.933 43 L HN 0.568 nan 8.230 nan 0.000 0.449 44 S N -1.995 113.400 115.700 -0.508 0.000 2.575 44 S HA 0.137 4.607 4.470 0.000 0.000 0.237 44 S C 0.360 174.761 174.600 -0.332 0.000 0.975 44 S CA -0.644 57.236 58.200 -0.534 0.000 0.960 44 S CB -0.216 62.405 63.200 -0.965 0.000 0.822 44 S HN 0.279 nan 8.310 nan 0.000 0.472 45 E N 1.595 121.652 120.200 -0.238 0.000 2.417 45 E HA 0.377 4.727 4.350 0.000 0.000 0.261 45 E C 1.023 177.556 176.600 -0.113 0.000 1.000 45 E CA 0.605 56.914 56.400 -0.152 0.000 0.919 45 E CB 0.048 29.680 29.700 -0.114 0.000 0.955 45 E HN 0.570 nan 8.360 nan 0.000 0.455 46 G N 2.427 111.174 108.800 -0.088 0.000 2.198 46 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 46 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 46 G C 0.251 175.127 174.900 -0.040 0.000 1.025 46 G CA 0.066 45.135 45.100 -0.051 0.000 0.769 46 G HN 0.726 nan 8.290 nan 0.000 0.507 47 A N 0.260 123.034 122.820 -0.076 0.000 2.354 47 A HA 0.780 5.100 4.320 0.000 0.000 0.269 47 A C 1.019 178.592 177.584 -0.019 0.000 1.109 47 A CA 0.829 52.832 52.037 -0.057 0.000 0.800 47 A CB 0.384 19.306 19.000 -0.129 0.000 1.045 47 A HN 1.700 nan 8.150 nan 0.000 0.489 48 T N 0.483 115.052 114.554 0.026 0.000 2.828 48 T HA 0.385 4.735 4.350 0.000 0.000 0.290 48 T C -1.913 172.814 174.700 0.045 0.000 1.019 48 T CA -1.269 60.841 62.100 0.017 0.000 1.031 48 T CB 0.575 69.437 68.868 -0.010 0.000 1.001 48 T HN 0.318 nan 8.240 nan 0.000 0.531 49 P HA -0.183 nan 4.420 nan 0.000 0.216 49 P C 1.791 179.189 177.300 0.163 0.000 1.153 49 P CA 1.273 64.477 63.100 0.174 0.000 0.858 49 P CB -0.003 31.714 31.700 0.028 0.000 0.789 50 Q N -0.267 119.582 119.800 0.080 0.000 2.112 50 Q HA -0.241 4.100 4.340 0.000 0.000 0.206 50 Q C 1.507 177.557 176.000 0.084 0.000 0.987 50 Q CA 1.969 57.819 55.803 0.077 0.000 0.858 50 Q CB -0.501 28.265 28.738 0.046 0.000 0.905 50 Q HN 0.192 nan 8.270 nan 0.000 0.420 51 D N 0.356 120.798 120.400 0.070 0.000 2.097 51 D HA -0.137 4.503 4.640 0.000 0.000 0.197 51 D C 2.096 178.403 176.300 0.011 0.000 0.984 51 D CA 1.024 55.047 54.000 0.038 0.000 0.826 51 D CB -0.285 40.523 40.800 0.013 0.000 0.973 51 D HN 0.310 nan 8.370 nan 0.000 0.460 52 L N 1.019 122.251 121.223 0.014 0.000 2.051 52 L HA -0.215 4.125 4.340 0.000 0.000 0.214 52 L C 2.070 178.972 176.870 0.053 0.000 1.076 52 L CA 1.058 55.892 54.840 -0.010 0.000 0.758 52 L CB -0.504 41.504 42.059 -0.085 0.000 0.890 52 L HN 0.005 nan 8.230 nan 0.000 0.433 53 N N -0.984 117.805 118.700 0.148 0.000 2.331 53 N HA -0.110 4.630 4.740 0.000 0.000 0.180 53 N C 1.863 177.443 175.510 0.116 0.000 1.019 53 N CA 1.477 54.623 53.050 0.159 0.000 0.881 53 N CB -0.245 38.352 38.487 0.183 0.000 0.972 53 N HN 0.294 nan 8.380 nan 0.000 0.435 54 T N 1.512 116.120 114.554 0.090 0.000 2.746 54 T HA -0.022 4.328 4.350 0.000 0.000 0.267 54 T C 2.079 176.844 174.700 0.108 0.000 1.039 54 T CA 0.931 63.083 62.100 0.085 0.000 1.142 54 T CB -0.026 68.879 68.868 0.063 0.000 0.866 54 T HN 0.195 nan 8.240 nan 0.000 0.444 55 M N 0.453 120.095 119.600 0.070 0.000 2.067 55 M HA -0.035 4.445 4.480 0.000 0.000 0.260 55 M C 2.213 178.698 176.300 0.308 0.000 1.069 55 M CA 1.682 57.031 55.300 0.081 0.000 1.117 55 M CB -0.608 31.828 32.600 -0.275 0.000 1.334 55 M HN 0.194 nan 8.290 nan 0.000 0.407 56 L N -0.139 121.210 121.223 0.210 0.000 2.046 56 L HA -0.230 4.110 4.340 0.000 0.000 0.208 56 L C 2.111 179.115 176.870 0.223 0.000 1.077 56 L CA 0.928 55.921 54.840 0.254 0.000 0.747 56 L CB -1.007 41.141 42.059 0.148 0.000 0.896 56 L HN 0.340 nan 8.230 nan 0.000 0.432 57 N N -0.222 118.580 118.700 0.171 0.000 2.205 57 N HA -0.166 4.574 4.740 0.000 0.000 0.186 57 N C 1.939 177.530 175.510 0.135 0.000 1.015 57 N CA 1.866 54.997 53.050 0.135 0.000 0.862 57 N CB -0.490 38.062 38.487 0.109 0.000 0.986 57 N HN 0.452 nan 8.380 nan 0.000 0.429 58 T N -1.963 112.694 114.554 0.172 0.000 3.072 58 T HA 0.030 4.380 4.350 0.000 0.000 0.266 58 T C 0.752 175.501 174.700 0.082 0.000 1.127 58 T CA 0.034 62.211 62.100 0.128 0.000 1.107 58 T CB -0.421 68.543 68.868 0.160 0.000 0.910 58 T HN -0.175 nan 8.240 nan 0.000 0.513 59 V N 2.128 122.105 119.914 0.104 0.000 2.479 59 V HA 0.529 4.649 4.120 0.000 0.000 0.281 59 V C 1.176 177.305 176.094 0.058 0.000 1.031 59 V CA -0.267 62.047 62.300 0.023 0.000 1.038 59 V CB 0.339 32.181 31.823 0.032 0.000 0.981 59 V HN 0.591 nan 8.190 nan 0.000 0.478 60 G N 3.094 111.924 108.800 0.050 0.000 2.389 60 G HA2 0.622 4.583 3.960 0.000 0.000 0.328 60 G HA3 0.622 4.583 3.960 0.000 0.000 0.328 60 G C 0.400 175.383 174.900 0.137 0.000 1.133 60 G CA 0.256 45.401 45.100 0.074 0.000 0.891 60 G HN 1.346 nan 8.290 nan 0.000 0.485 61 G N 1.220 110.077 108.800 0.096 0.000 2.578 61 G HA2 -0.175 3.785 3.960 0.000 0.000 0.275 61 G HA3 -0.175 3.785 3.960 0.000 0.000 0.275 61 G C 0.428 175.439 174.900 0.184 0.000 1.271 61 G CA 0.773 45.916 45.100 0.073 0.000 0.941 61 G HN 2.001 nan 8.290 nan 0.000 0.564 62 H N -1.063 118.023 119.070 0.025 0.000 2.741 62 H HA -0.188 4.368 4.556 0.000 0.000 0.305 62 H C 1.882 177.257 175.328 0.078 0.000 1.169 62 H CA 1.403 57.488 56.048 0.061 0.000 1.144 62 H CB -1.357 28.467 29.762 0.104 0.000 1.397 62 H HN 0.642 nan 8.280 nan 0.000 0.409 63 Q N -0.115 119.761 119.800 0.126 0.000 2.112 63 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 63 Q C 2.569 178.632 176.000 0.105 0.000 0.987 63 Q CA 2.010 57.875 55.803 0.103 0.000 0.858 63 Q CB -0.069 28.709 28.738 0.067 0.000 0.905 63 Q HN 0.721 nan 8.270 nan 0.000 0.420 64 A N 0.470 123.361 122.820 0.118 0.000 1.930 64 A HA -0.023 4.297 4.320 0.000 0.000 0.217 64 A C 2.255 179.919 177.584 0.134 0.000 1.175 64 A CA 1.424 53.535 52.037 0.123 0.000 0.627 64 A CB -0.842 18.247 19.000 0.148 0.000 0.815 64 A HN 0.391 nan 8.150 nan 0.000 0.443 65 A N -0.788 122.127 122.820 0.159 0.000 1.898 65 A HA -0.090 4.231 4.320 0.000 0.000 0.216 65 A C 2.193 179.774 177.584 -0.005 0.000 1.181 65 A CA 1.788 53.857 52.037 0.053 0.000 0.620 65 A CB -0.471 18.471 19.000 -0.096 0.000 0.819 65 A HN 0.421 nan 8.150 nan 0.000 0.442 66 M N -1.068 118.571 119.600 0.066 0.000 2.159 66 M HA -0.166 4.314 4.480 0.000 0.000 0.263 66 M C 2.330 178.656 176.300 0.043 0.000 1.063 66 M CA 1.930 57.267 55.300 0.062 0.000 1.110 66 M CB -0.933 31.730 32.600 0.104 0.000 1.374 66 M HN 0.610 nan 8.290 nan 0.000 0.411 67 Q N 0.453 120.284 119.800 0.051 0.000 2.124 67 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 67 Q C 1.850 177.863 176.000 0.022 0.000 0.977 67 Q CA 1.656 57.483 55.803 0.039 0.000 0.850 67 Q CB -0.225 28.540 28.738 0.044 0.000 0.901 67 Q HN 0.502 nan 8.270 nan 0.000 0.429 68 M N -0.735 118.873 119.600 0.015 0.000 2.159 68 M HA -0.131 4.349 4.480 0.000 0.000 0.263 68 M C 1.833 178.123 176.300 -0.018 0.000 1.063 68 M CA 1.005 56.302 55.300 -0.004 0.000 1.110 68 M CB -0.305 32.288 32.600 -0.012 0.000 1.374 68 M HN 0.328 nan 8.290 nan 0.000 0.411 69 L N 0.728 121.934 121.223 -0.029 0.000 2.027 69 L HA -0.128 4.212 4.340 0.000 0.000 0.206 69 L C 2.152 179.032 176.870 0.017 0.000 1.074 69 L CA 1.944 56.767 54.840 -0.028 0.000 0.745 69 L CB -0.646 41.385 42.059 -0.046 0.000 0.898 69 L HN 0.120 nan 8.230 nan 0.000 0.433 70 K N -0.167 120.253 120.400 0.033 0.000 2.074 70 K HA -0.233 4.087 4.320 0.000 0.000 0.209 70 K C 1.905 178.525 176.600 0.033 0.000 1.048 70 K CA 2.127 58.446 56.287 0.052 0.000 0.926 70 K CB -0.278 32.253 32.500 0.052 0.000 0.713 70 K HN 0.533 nan 8.250 nan 0.000 0.444 71 E N 0.032 120.240 120.200 0.014 0.000 2.070 71 E HA -0.191 4.159 4.350 0.000 0.000 0.197 71 E C 2.089 178.678 176.600 -0.019 0.000 1.004 71 E CA 1.691 58.089 56.400 -0.003 0.000 0.805 71 E CB -0.267 29.429 29.700 -0.006 0.000 0.744 71 E HN 0.262 nan 8.360 nan 0.000 0.451 72 T N 1.435 115.981 114.554 -0.014 0.000 2.665 72 T HA -0.180 4.170 4.350 0.000 0.000 0.268 72 T C 1.985 176.662 174.700 -0.038 0.000 1.035 72 T CA 1.245 63.330 62.100 -0.025 0.000 1.151 72 T CB -0.283 68.582 68.868 -0.005 0.000 0.862 72 T HN 0.114 nan 8.240 nan 0.000 0.438 73 I N 1.416 122.008 120.570 0.037 0.000 2.208 73 I HA -0.214 3.956 4.170 0.000 0.000 0.245 73 I C 2.411 178.492 176.117 -0.060 0.000 1.097 73 I CA 1.031 62.394 61.300 0.105 0.000 1.363 73 I CB -0.366 37.801 38.000 0.277 0.000 1.051 73 I HN 0.184 nan 8.210 nan 0.000 0.413 74 N N 0.757 119.435 118.700 -0.037 0.000 2.120 74 N HA -0.174 4.566 4.740 0.000 0.000 0.188 74 N C 1.735 177.168 175.510 -0.128 0.000 1.024 74 N CA 1.303 54.315 53.050 -0.064 0.000 0.852 74 N CB -0.275 38.197 38.487 -0.027 0.000 1.003 74 N HN 0.466 nan 8.380 nan 0.000 0.424 75 E N 0.735 120.853 120.200 -0.136 0.000 2.047 75 E HA -0.116 4.234 4.350 0.000 0.000 0.191 75 E C 1.685 178.127 176.600 -0.263 0.000 0.987 75 E CA 0.757 57.065 56.400 -0.153 0.000 0.799 75 E CB 0.025 29.659 29.700 -0.111 0.000 0.752 75 E HN 0.308 nan 8.360 nan 0.000 0.449 76 E N 0.671 120.608 120.200 -0.437 0.000 2.077 76 E HA -0.181 4.169 4.350 0.000 0.000 0.193 76 E C 2.136 178.165 176.600 -0.952 0.000 0.989 76 E CA 1.102 57.003 56.400 -0.830 0.000 0.800 76 E CB -0.287 28.529 29.700 -1.474 0.000 0.746 76 E HN 0.252 nan 8.360 nan 0.000 0.452 77 A N 1.631 123.919 122.820 -0.887 0.000 1.902 77 A HA -0.101 4.219 4.320 0.000 0.000 0.217 77 A C 2.450 179.952 177.584 -0.138 0.000 1.181 77 A CA 2.141 53.872 52.037 -0.509 0.000 0.623 77 A CB -0.631 18.242 19.000 -0.211 0.000 0.818 77 A HN 0.271 nan 8.150 nan 0.000 0.443 78 A N -0.334 122.405 122.820 -0.135 0.000 1.978 78 A HA -0.165 4.155 4.320 0.000 0.000 0.220 78 A C 1.955 179.529 177.584 -0.016 0.000 1.170 78 A CA 2.197 54.207 52.037 -0.045 0.000 0.636 78 A CB -0.440 18.529 19.000 -0.051 0.000 0.810 78 A HN 0.578 nan 8.150 nan 0.000 0.448 79 E N -0.685 119.480 120.200 -0.057 0.000 2.106 79 E HA -0.184 4.166 4.350 0.000 0.000 0.192 79 E C 1.798 178.443 176.600 0.075 0.000 0.984 79 E CA 1.252 57.639 56.400 -0.021 0.000 0.806 79 E CB -0.425 29.237 29.700 -0.062 0.000 0.750 79 E HN 0.713 nan 8.360 nan 0.000 0.458 80 W N 1.392 122.674 121.300 -0.030 0.000 2.355 80 W HA -0.188 4.472 4.660 0.000 0.000 0.309 80 W C 1.051 177.698 176.519 0.214 0.000 1.206 80 W CA 1.994 59.434 57.345 0.158 0.000 1.284 80 W CB -0.463 29.114 29.460 0.197 0.000 1.145 80 W HN 0.109 nan 8.180 nan 0.000 0.502 81 D N -0.146 120.429 120.400 0.291 0.000 2.123 81 D HA -0.210 4.430 4.640 0.000 0.000 0.196 81 D C 2.262 178.591 176.300 0.049 0.000 0.992 81 D CA 1.606 55.718 54.000 0.187 0.000 0.833 81 D CB -0.545 40.338 40.800 0.138 0.000 0.954 81 D HN 0.161 nan 8.370 nan 0.000 0.455 82 R N 0.067 120.575 120.500 0.014 0.000 2.096 82 R HA -0.096 4.244 4.340 0.000 0.000 0.240 82 R C 2.046 178.279 176.300 -0.112 0.000 1.139 82 R CA 0.967 57.042 56.100 -0.041 0.000 0.952 82 R CB -0.278 29.997 30.300 -0.042 0.000 0.854 82 R HN 0.216 nan 8.270 nan 0.000 0.436 83 L N -0.432 120.683 121.223 -0.181 0.000 2.591 83 L HA 0.021 4.362 4.340 0.000 0.000 0.228 83 L C -0.145 176.263 176.870 -0.769 0.000 1.133 83 L CA 0.310 54.892 54.840 -0.430 0.000 0.880 83 L CB 0.159 41.919 42.059 -0.498 0.000 1.033 83 L HN 0.224 nan 8.230 nan 0.000 0.450 84 H N -1.221 117.644 119.070 -0.342 0.000 2.490 84 H HA 0.228 4.784 4.556 0.000 0.000 0.230 84 H C -2.422 172.826 175.328 -0.134 0.000 1.417 84 H CA -2.075 53.795 56.048 -0.297 0.000 1.449 84 H CB -0.045 29.436 29.762 -0.468 0.000 1.649 84 H HN -0.114 nan 8.280 nan 0.000 0.519 85 P HA -0.054 nan 4.420 nan 0.000 0.264 85 P C 0.337 177.647 177.300 0.018 0.000 1.183 85 P CA -0.038 63.057 63.100 -0.008 0.000 0.763 85 P CB 1.025 32.706 31.700 -0.032 0.000 0.807 86 V N 0.452 120.384 119.914 0.030 0.000 2.530 86 V HA 0.530 4.650 4.120 0.000 0.000 0.282 86 V C 0.510 176.620 176.094 0.027 0.000 1.048 86 V CA -1.095 61.227 62.300 0.038 0.000 0.997 86 V CB 0.111 31.960 31.823 0.045 0.000 0.987 86 V HN 0.689 nan 8.190 nan 0.000 0.477 87 A N 4.460 127.298 122.820 0.030 0.000 2.483 87 A HA 0.659 4.980 4.320 0.000 0.000 0.238 87 A C 0.823 178.423 177.584 0.026 0.000 1.070 87 A CA 0.251 52.302 52.037 0.025 0.000 0.770 87 A CB -0.039 18.979 19.000 0.030 0.000 1.008 87 A HN 2.108 nan 8.150 nan 0.000 0.497 88 A N 1.058 123.890 122.820 0.020 0.000 2.304 88 A HA 0.759 5.079 4.320 0.000 0.000 0.271 88 A C 0.844 178.441 177.584 0.023 0.000 1.091 88 A CA 0.462 52.511 52.037 0.020 0.000 0.812 88 A CB 0.056 19.065 19.000 0.015 0.000 1.056 88 A HN 2.855 nan 8.150 nan 0.000 0.489 89 G N 0.651 109.465 108.800 0.023 0.000 2.459 89 G HA2 0.293 4.253 3.960 0.000 0.000 0.685 89 G HA3 0.293 4.253 3.960 0.000 0.000 0.685 89 G C -2.974 171.943 174.900 0.027 0.000 1.303 89 G CA -0.414 44.700 45.100 0.023 0.000 0.907 89 G HN 0.968 nan 8.290 nan 0.000 0.632 90 P HA 0.563 nan 4.420 nan 0.000 0.284 90 P C 0.065 177.385 177.300 0.033 0.000 1.253 90 P CA -0.631 62.485 63.100 0.027 0.000 0.800 90 P CB 0.870 32.583 31.700 0.022 0.000 0.961 91 I N 1.557 122.150 120.570 0.037 0.000 2.533 91 I HA 0.112 4.282 4.170 0.000 0.000 0.284 91 I C 1.187 177.328 176.117 0.040 0.000 1.109 91 I CA -0.371 60.957 61.300 0.046 0.000 1.412 91 I CB 0.274 38.306 38.000 0.052 0.000 1.396 91 I HN 0.484 nan 8.210 nan 0.000 0.543 92 A N 9.500 132.346 122.820 0.043 0.000 2.366 92 A HA 0.475 4.796 4.320 0.000 0.000 0.249 92 A C -2.193 175.411 177.584 0.033 0.000 1.084 92 A CA -0.989 51.069 52.037 0.035 0.000 0.794 92 A CB -0.532 18.490 19.000 0.036 0.000 1.034 92 A HN 0.503 nan 8.150 nan 0.000 0.491 93 P HA 0.265 nan 4.420 nan 0.000 0.269 93 P C 0.907 178.219 177.300 0.019 0.000 1.209 93 P CA 1.458 64.569 63.100 0.017 0.000 0.776 93 P CB 0.453 32.159 31.700 0.011 0.000 0.876 94 G N -0.041 108.767 108.800 0.014 0.000 2.233 94 G HA2 -0.232 3.728 3.960 0.000 0.000 0.270 94 G HA3 -0.232 3.728 3.960 0.000 0.000 0.270 94 G C 0.108 175.033 174.900 0.043 0.000 1.011 94 G CA 0.147 45.256 45.100 0.014 0.000 0.762 94 G HN 0.523 nan 8.290 nan 0.000 0.511 95 Q N -1.331 118.505 119.800 0.061 0.000 2.445 95 Q HA 0.830 5.171 4.340 0.000 0.000 0.281 95 Q C -0.025 176.034 176.000 0.099 0.000 1.101 95 Q CA -0.795 55.073 55.803 0.108 0.000 0.833 95 Q CB 1.735 30.527 28.738 0.091 0.000 1.416 95 Q HN 0.402 nan 8.270 nan 0.000 0.451 96 M N 0.663 120.342 119.600 0.132 0.000 2.530 96 M HA 0.452 4.932 4.480 0.000 0.000 0.307 96 M C -0.521 175.895 176.300 0.193 0.000 1.161 96 M CA -0.716 54.646 55.300 0.103 0.000 0.903 96 M CB 1.964 34.556 32.600 -0.012 0.000 1.711 96 M HN 0.520 nan 8.290 nan 0.000 0.451 97 R N 2.391 123.015 120.500 0.206 0.000 2.756 97 R HA 0.123 4.463 4.340 0.000 0.000 0.264 97 R C -0.925 175.554 176.300 0.299 0.000 1.026 97 R CA -0.290 55.938 56.100 0.213 0.000 1.121 97 R CB 0.073 30.488 30.300 0.192 0.000 0.999 97 R HN 0.482 nan 8.270 nan 0.000 0.449 98 E N 3.056 123.344 120.200 0.147 0.000 2.373 98 E HA 0.149 4.500 4.350 0.000 0.000 0.267 98 E C -1.920 174.605 176.600 -0.126 0.000 1.032 98 E CA -1.902 54.509 56.400 0.017 0.000 0.889 98 E CB 0.249 29.971 29.700 0.037 0.000 0.984 98 E HN 0.530 nan 8.360 nan 0.000 0.425 99 P HA 0.130 nan 4.420 nan 0.000 0.272 99 P C -0.038 177.092 177.300 -0.283 0.000 1.223 99 P CA -0.190 62.416 63.100 -0.824 0.000 0.784 99 P CB 0.974 31.837 31.700 -1.395 0.000 0.923 100 R N 0.549 120.936 120.500 -0.189 0.000 2.797 100 R HA 0.369 4.709 4.340 0.000 0.000 0.251 100 R C 1.955 178.199 176.300 -0.092 0.000 1.107 100 R CA -0.461 55.635 56.100 -0.007 0.000 1.084 100 R CB 0.086 30.400 30.300 0.023 0.000 1.205 100 R HN 0.598 nan 8.270 nan 0.000 0.515 101 G N 0.390 109.238 108.800 0.080 0.000 2.574 101 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 101 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 101 G C 1.253 176.153 174.900 -0.000 0.000 1.173 101 G CA 1.635 46.782 45.100 0.079 0.000 0.772 101 G HN 0.620 nan 8.290 nan 0.000 0.585 102 S N 0.156 115.845 115.700 -0.019 0.000 2.474 102 S HA -0.047 4.423 4.470 0.000 0.000 0.235 102 S C 1.668 176.215 174.600 -0.088 0.000 0.997 102 S CA 1.524 59.699 58.200 -0.042 0.000 0.949 102 S CB -0.046 63.146 63.200 -0.013 0.000 0.766 102 S HN 0.327 nan 8.310 nan 0.000 0.517 103 D N 1.626 121.956 120.400 -0.117 0.000 2.183 103 D HA 0.188 4.828 4.640 0.000 0.000 0.205 103 D C 1.841 178.006 176.300 -0.225 0.000 0.962 103 D CA 0.670 54.603 54.000 -0.111 0.000 0.849 103 D CB -0.199 40.504 40.800 -0.162 0.000 0.978 103 D HN 0.414 nan 8.370 nan 0.000 0.488 104 I N 1.082 121.418 120.570 -0.390 0.000 2.394 104 I HA -0.164 4.006 4.170 0.000 0.000 0.251 104 I C 2.135 177.862 176.117 -0.650 0.000 1.136 104 I CA 0.695 61.657 61.300 -0.563 0.000 1.425 104 I CB -0.002 37.484 38.000 -0.857 0.000 1.079 104 I HN -0.106 nan 8.210 nan 0.000 0.425 105 A N 0.172 122.635 122.820 -0.595 0.000 2.238 105 A HA 0.280 4.600 4.320 0.000 0.000 0.208 105 A C 1.824 179.059 177.584 -0.581 0.000 1.177 105 A CA 0.755 52.204 52.037 -0.979 0.000 0.804 105 A CB -0.591 18.131 19.000 -0.464 0.000 0.823 105 A HN 0.550 nan 8.150 nan 0.000 0.482 106 G N -0.977 107.640 108.800 -0.305 0.000 2.143 106 G HA2 -0.314 3.646 3.960 0.000 0.000 0.248 106 G HA3 -0.314 3.646 3.960 0.000 0.000 0.248 106 G C 0.951 175.815 174.900 -0.061 0.000 0.991 106 G CA 1.432 46.460 45.100 -0.120 0.000 0.689 106 G HN 1.325 nan 8.290 nan 0.000 0.522 107 T N -3.422 111.091 114.554 -0.069 0.000 3.057 107 T HA 0.288 4.639 4.350 0.000 0.000 0.254 107 T C 1.769 176.466 174.700 -0.005 0.000 1.094 107 T CA 1.968 64.055 62.100 -0.022 0.000 1.088 107 T CB 0.156 69.014 68.868 -0.016 0.000 0.934 107 T HN 1.237 nan 8.240 nan 0.000 0.497 108 T N -0.430 114.122 114.554 -0.003 0.000 3.332 108 T HA 0.425 4.775 4.350 0.000 0.000 0.304 108 T C 0.195 174.921 174.700 0.044 0.000 0.971 108 T CA -0.051 62.060 62.100 0.019 0.000 0.954 108 T CB -0.044 68.836 68.868 0.020 0.000 1.175 108 T HN 0.465 nan 8.240 nan 0.000 0.519 109 S N 1.001 116.728 115.700 0.045 0.000 2.600 109 S HA 0.788 5.259 4.470 0.000 0.000 0.300 109 S C -0.204 174.407 174.600 0.018 0.000 1.087 109 S CA -0.586 57.662 58.200 0.080 0.000 0.965 109 S CB 1.715 65.031 63.200 0.194 0.000 1.089 109 S HN 0.540 nan 8.310 nan 0.000 0.496 110 T N -0.019 114.519 114.554 -0.027 0.000 2.895 110 T HA 0.455 4.805 4.350 0.000 0.000 0.283 110 T C 1.071 175.700 174.700 -0.118 0.000 1.014 110 T CA -0.843 61.216 62.100 -0.068 0.000 1.037 110 T CB 1.058 69.886 68.868 -0.068 0.000 1.006 110 T HN 0.567 nan 8.240 nan 0.000 0.468 111 L N 2.511 123.673 121.223 -0.102 0.000 2.064 111 L HA -0.305 4.035 4.340 0.000 0.000 0.234 111 L C 2.854 179.603 176.870 -0.202 0.000 1.103 111 L CA 2.968 57.718 54.840 -0.149 0.000 0.824 111 L CB -1.394 40.591 42.059 -0.124 0.000 0.919 111 L HN 1.005 nan 8.230 nan 0.000 0.447 112 Q N -1.622 118.069 119.800 -0.182 0.000 2.096 112 Q HA -0.254 4.087 4.340 0.000 0.000 0.204 112 Q C 1.989 177.812 176.000 -0.294 0.000 0.982 112 Q CA 2.011 57.695 55.803 -0.198 0.000 0.850 112 Q CB -0.690 27.953 28.738 -0.158 0.000 0.901 112 Q HN 0.699 nan 8.270 nan 0.000 0.422 113 E N 0.986 120.957 120.200 -0.382 0.000 2.047 113 E HA -0.194 4.157 4.350 0.000 0.000 0.191 113 E C 2.265 178.351 176.600 -0.856 0.000 0.987 113 E CA 1.418 57.356 56.400 -0.769 0.000 0.799 113 E CB 0.014 29.294 29.700 -0.700 0.000 0.752 113 E HN 0.473 nan 8.360 nan 0.000 0.449 114 Q N 0.385 119.995 119.800 -0.317 0.000 2.030 114 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 114 Q C 2.309 178.270 176.000 -0.065 0.000 0.986 114 Q CA 1.312 57.124 55.803 0.016 0.000 0.843 114 Q CB -0.195 28.542 28.738 -0.001 0.000 0.904 114 Q HN 0.321 nan 8.270 nan 0.000 0.420 115 I N 0.574 121.040 120.570 -0.174 0.000 2.208 115 I HA -0.240 3.930 4.170 0.000 0.000 0.245 115 I C 2.350 178.414 176.117 -0.088 0.000 1.097 115 I CA 1.220 62.436 61.300 -0.141 0.000 1.363 115 I CB -0.626 37.261 38.000 -0.188 0.000 1.051 115 I HN 0.326 nan 8.210 nan 0.000 0.413 116 G N 0.311 109.005 108.800 -0.176 0.000 2.440 116 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 116 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 116 G C 1.337 176.258 174.900 0.036 0.000 1.154 116 G CA 0.424 45.475 45.100 -0.082 0.000 0.767 116 G HN 0.323 nan 8.290 nan 0.000 0.552 117 W N 0.561 121.786 121.300 -0.124 0.000 2.358 117 W HA 0.072 4.733 4.660 0.001 0.000 0.303 117 W C 2.694 179.178 176.519 -0.058 0.000 1.208 117 W CA 0.771 58.000 57.345 -0.193 0.000 1.274 117 W CB -0.854 28.489 29.460 -0.194 0.000 1.138 117 W HN 0.234 nan 8.180 nan 0.000 0.515 118 M N -0.036 119.665 119.600 0.167 0.000 2.476 118 M HA -0.098 4.382 4.480 0.000 0.000 0.262 118 M C 1.808 178.168 176.300 0.101 0.000 1.079 118 M CA 1.940 57.298 55.300 0.098 0.000 1.104 118 M CB -0.430 32.199 32.600 0.049 0.000 1.409 118 M HN -0.074 nan 8.290 nan 0.000 0.467 119 T N -4.422 110.215 114.554 0.138 0.000 3.023 119 T HA 0.097 4.447 4.350 0.000 0.000 0.249 119 T C 0.669 175.475 174.700 0.176 0.000 1.050 119 T CA -0.183 61.992 62.100 0.126 0.000 1.088 119 T CB -0.319 68.598 68.868 0.082 0.000 0.946 119 T HN 0.158 nan 8.240 nan 0.000 0.480 120 H N 3.438 122.541 119.070 0.055 0.000 3.044 120 H HA 0.180 4.736 4.556 0.000 0.000 0.356 120 H C 0.471 175.831 175.328 0.053 0.000 1.134 120 H CA 0.354 56.438 56.048 0.059 0.000 1.387 120 H CB 0.165 29.987 29.762 0.100 0.000 1.325 120 H HN 0.468 nan 8.280 nan 0.000 0.609 121 N N 3.993 122.765 118.700 0.121 0.000 2.479 121 N HA 0.227 4.967 4.740 0.000 0.000 0.261 121 N C -2.452 173.115 175.510 0.095 0.000 0.979 121 N CA -1.352 51.744 53.050 0.077 0.000 0.930 121 N CB 1.853 40.357 38.487 0.028 0.000 1.172 121 N HN 0.449 nan 8.380 nan 0.000 0.499 122 P HA 0.423 nan 4.420 nan 0.000 0.276 122 P C -2.820 174.560 177.300 0.134 0.000 1.261 122 P CA -1.030 62.126 63.100 0.094 0.000 0.800 122 P CB 0.870 32.616 31.700 0.077 0.000 1.066 123 P HA 0.439 nan 4.420 nan 0.000 0.284 123 P C -0.702 176.662 177.300 0.106 0.000 1.287 123 P CA -0.567 62.618 63.100 0.141 0.000 0.824 123 P CB 1.365 33.127 31.700 0.104 0.000 1.180 124 I N 1.363 121.991 120.570 0.097 0.000 2.411 124 I HA 0.257 4.427 4.170 0.000 0.000 0.284 124 I C -2.289 173.827 176.117 -0.002 0.000 1.012 124 I CA -2.529 58.787 61.300 0.027 0.000 1.119 124 I CB 2.246 40.206 38.000 -0.066 0.000 1.261 124 I HN 0.083 nan 8.210 nan 0.000 0.448 125 P HA 0.089 nan 4.420 nan 0.000 0.234 125 P C 1.005 178.220 177.300 -0.141 0.000 1.799 125 P CA -0.332 62.739 63.100 -0.047 0.000 1.118 125 P CB 0.597 32.279 31.700 -0.030 0.000 1.827 126 V N 0.984 120.802 119.914 -0.158 0.000 2.720 126 V HA -0.058 4.062 4.120 0.000 0.000 0.256 126 V C 2.127 178.073 176.094 -0.247 0.000 1.082 126 V CA 2.092 64.210 62.300 -0.304 0.000 1.101 126 V CB -1.852 29.812 31.823 -0.265 0.000 0.693 126 V HN 0.338 nan 8.190 nan 0.000 0.479 127 G N -0.036 108.688 108.800 -0.127 0.000 2.404 127 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 127 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 127 G C 1.469 176.291 174.900 -0.129 0.000 1.174 127 G CA 0.698 45.745 45.100 -0.088 0.000 0.780 127 G HN 0.482 nan 8.290 nan 0.000 0.537 128 E N 0.616 120.738 120.200 -0.129 0.000 2.110 128 E HA -0.074 4.276 4.350 0.000 0.000 0.193 128 E C 2.549 179.032 176.600 -0.195 0.000 0.988 128 E CA 0.457 56.781 56.400 -0.126 0.000 0.804 128 E CB -0.256 29.396 29.700 -0.081 0.000 0.745 128 E HN 0.544 nan 8.360 nan 0.000 0.458 129 I N 0.166 120.552 120.570 -0.306 0.000 2.113 129 I HA -0.303 3.867 4.170 0.000 0.000 0.238 129 I C 2.436 178.042 176.117 -0.853 0.000 1.070 129 I CA 1.174 62.157 61.300 -0.529 0.000 1.332 129 I CB -0.454 37.120 38.000 -0.711 0.000 1.044 129 I HN 0.052 nan 8.210 nan 0.000 0.402 130 Y N 2.198 121.909 120.300 -0.982 0.000 2.081 130 Y HA -0.351 4.199 4.550 0.000 0.000 0.280 130 Y C 2.625 178.312 175.900 -0.355 0.000 1.163 130 Y CA 1.906 59.519 58.100 -0.811 0.000 1.135 130 Y CB -0.675 37.516 38.460 -0.448 0.000 0.970 130 Y HN 0.104 nan 8.280 nan 0.000 0.498 131 K N 0.053 120.319 120.400 -0.224 0.000 2.160 131 K HA -0.254 4.066 4.320 0.000 0.000 0.206 131 K C 2.395 178.983 176.600 -0.021 0.000 1.047 131 K CA 1.704 57.930 56.287 -0.102 0.000 0.930 131 K CB -0.234 32.222 32.500 -0.072 0.000 0.720 131 K HN 0.262 nan 8.250 nan 0.000 0.450 132 R N -0.468 119.996 120.500 -0.061 0.000 2.081 132 R HA -0.129 4.211 4.340 0.000 0.000 0.235 132 R C 2.048 178.469 176.300 0.200 0.000 1.131 132 R CA 1.923 58.058 56.100 0.059 0.000 0.960 132 R CB -0.210 30.133 30.300 0.072 0.000 0.856 132 R HN 0.336 nan 8.270 nan 0.000 0.436 133 W N 0.704 122.028 121.300 0.039 0.000 2.338 133 W HA -0.150 4.510 4.660 0.000 0.000 0.304 133 W C 1.904 178.404 176.519 -0.032 0.000 1.212 133 W CA 0.571 57.940 57.345 0.040 0.000 1.264 133 W CB -1.003 28.530 29.460 0.120 0.000 1.142 133 W HN 0.124 nan 8.180 nan 0.000 0.512 134 I N -0.202 120.410 120.570 0.070 0.000 2.179 134 I HA -0.309 3.861 4.170 0.000 0.000 0.242 134 I C 2.252 178.280 176.117 -0.147 0.000 1.088 134 I CA 1.468 62.675 61.300 -0.155 0.000 1.357 134 I CB -0.745 37.011 38.000 -0.406 0.000 1.051 134 I HN -0.151 nan 8.210 nan 0.000 0.409 135 I N 0.481 121.020 120.570 -0.052 0.000 2.361 135 I HA -0.280 3.890 4.170 0.000 0.000 0.251 135 I C 2.424 178.548 176.117 0.011 0.000 1.133 135 I CA 1.284 62.575 61.300 -0.014 0.000 1.413 135 I CB -0.181 37.866 38.000 0.078 0.000 1.073 135 I HN 0.209 nan 8.210 nan 0.000 0.424 136 L N 0.149 121.403 121.223 0.052 0.000 2.056 136 L HA -0.111 4.230 4.340 0.000 0.000 0.207 136 L C 2.668 179.542 176.870 0.006 0.000 1.078 136 L CA 1.490 56.359 54.840 0.047 0.000 0.749 136 L CB -1.025 41.082 42.059 0.080 0.000 0.901 136 L HN 0.299 nan 8.230 nan 0.000 0.433 137 G N 0.149 108.944 108.800 -0.009 0.000 2.446 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 137 G C 1.596 176.439 174.900 -0.096 0.000 1.168 137 G CA 0.654 45.725 45.100 -0.048 0.000 0.771 137 G HN 0.244 nan 8.290 nan 0.000 0.551 138 L N 0.457 121.609 121.223 -0.118 0.000 2.131 138 L HA -0.087 4.253 4.340 0.000 0.000 0.210 138 L C 2.686 179.518 176.870 -0.064 0.000 1.092 138 L CA 0.777 55.544 54.840 -0.122 0.000 0.759 138 L CB -0.421 41.588 42.059 -0.084 0.000 0.903 138 L HN 0.185 nan 8.230 nan 0.000 0.435 139 N N 0.352 119.038 118.700 -0.022 0.000 2.223 139 N HA -0.209 4.531 4.740 0.000 0.000 0.185 139 N C 1.850 177.356 175.510 -0.006 0.000 1.016 139 N CA 1.169 54.222 53.050 0.005 0.000 0.863 139 N CB 0.001 38.500 38.487 0.019 0.000 0.983 139 N HN 0.379 nan 8.380 nan 0.000 0.429 140 K N 1.146 121.531 120.400 -0.026 0.000 2.097 140 K HA -0.006 4.315 4.320 0.000 0.000 0.205 140 K C 2.075 178.659 176.600 -0.027 0.000 1.050 140 K CA 0.630 56.901 56.287 -0.025 0.000 0.938 140 K CB 0.027 32.509 32.500 -0.029 0.000 0.718 140 K HN 0.047 nan 8.250 nan 0.000 0.442 141 I N 0.568 121.089 120.570 -0.083 0.000 2.142 141 I HA -0.282 3.888 4.170 0.000 0.000 0.240 141 I C 2.211 178.364 176.117 0.059 0.000 1.078 141 I CA 1.001 62.242 61.300 -0.098 0.000 1.343 141 I CB -0.269 37.412 38.000 -0.531 0.000 1.046 141 I HN -0.020 nan 8.210 nan 0.000 0.405 142 V N 0.682 120.604 119.914 0.015 0.000 2.332 142 V HA -0.320 3.800 4.120 0.000 0.000 0.248 142 V C 2.609 178.767 176.094 0.107 0.000 1.055 142 V CA 1.954 64.316 62.300 0.102 0.000 1.038 142 V CB -0.752 31.125 31.823 0.089 0.000 0.651 142 V HN 0.363 nan 8.190 nan 0.000 0.450 143 R N -0.961 119.575 120.500 0.060 0.000 2.120 143 R HA -0.197 4.143 4.340 0.000 0.000 0.234 143 R C 2.198 178.510 176.300 0.020 0.000 1.123 143 R CA 1.995 58.117 56.100 0.036 0.000 0.975 143 R CB -0.247 30.061 30.300 0.013 0.000 0.866 143 R HN 0.525 nan 8.270 nan 0.000 0.446 144 M N -1.280 118.328 119.600 0.015 0.000 2.160 144 M HA -0.093 4.387 4.480 0.000 0.000 0.264 144 M C 1.070 177.287 176.300 -0.138 0.000 1.073 144 M CA 1.768 56.999 55.300 -0.116 0.000 1.142 144 M CB -0.114 32.357 32.600 -0.215 0.000 1.358 144 M HN 0.074 nan 8.290 nan 0.000 0.422 145 Y N -0.211 120.100 120.300 0.018 0.000 2.490 145 Y HA 0.298 4.848 4.550 0.000 0.000 0.285 145 Y C 0.828 176.761 175.900 0.054 0.000 1.117 145 Y CA 0.114 58.244 58.100 0.050 0.000 1.262 145 Y CB 0.049 38.570 38.460 0.101 0.000 1.043 145 Y HN 0.164 nan 8.280 nan 0.000 0.553 146 S N 0.000 115.812 115.700 0.186 0.000 2.498 146 S HA 0.000 4.470 4.470 0.000 0.000 0.327 146 S CA 0.000 58.277 58.200 0.129 0.000 1.107 146 S CB 0.000 63.278 63.200 0.131 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517