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 3eff_1_K DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRLV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGHFVRHSEK AAEEAYTRTT RALHERFDRL ERMLDDNRR 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.487 174.600 -0.188 0.000 1.055 22 S CA 0.000 58.131 58.200 -0.116 0.000 1.107 22 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 23 A N 2.266 125.045 122.820 -0.069 0.000 2.728 23 A HA 0.398 4.718 4.320 0.000 0.000 0.258 23 A C 1.311 178.950 177.584 0.091 0.000 1.454 23 A CA -0.164 51.885 52.037 0.019 0.000 1.146 23 A CB -0.795 18.309 19.000 0.174 0.000 0.985 23 A HN 1.106 nan 8.150 nan 0.000 0.603 24 L N 0.277 121.467 121.223 -0.055 0.000 2.141 24 L HA -0.161 4.180 4.340 0.000 0.000 0.209 24 L C 2.339 179.271 176.870 0.104 0.000 1.094 24 L CA 2.488 57.332 54.840 0.008 0.000 0.763 24 L CB -0.721 41.303 42.059 -0.057 0.000 0.908 24 L HN 0.804 nan 8.230 nan 0.000 0.437 25 H N -4.843 114.163 119.070 -0.106 0.000 2.546 25 H HA -0.117 4.439 4.556 0.000 0.000 0.277 25 H C 1.468 176.904 175.328 0.182 0.000 1.004 25 H CA 0.835 56.822 56.048 -0.102 0.000 1.231 25 H CB -0.436 29.125 29.762 -0.335 0.000 1.382 25 H HN 0.527 nan 8.280 nan 0.000 0.580 26 W N 1.090 122.527 121.300 0.230 0.000 3.013 26 W HA 0.238 4.898 4.660 0.000 0.000 0.280 26 W C 1.926 178.464 176.519 0.031 0.000 1.249 26 W CA -0.678 56.689 57.345 0.036 0.000 1.577 26 W CB 0.561 30.037 29.460 0.026 0.000 1.057 26 W HN 0.047 nan 8.180 nan 0.000 0.613 27 R N 0.034 120.710 120.500 0.294 0.000 2.210 27 R HA 0.094 4.434 4.340 0.000 0.000 0.203 27 R C 2.103 178.469 176.300 0.111 0.000 1.010 27 R CA 1.046 57.241 56.100 0.158 0.000 1.008 27 R CB -0.081 30.288 30.300 0.114 0.000 0.923 27 R HN -0.014 nan 8.270 nan 0.000 0.469 28 A N 0.299 123.196 122.820 0.128 0.000 2.115 28 A HA 0.292 4.612 4.320 0.000 0.000 0.211 28 A C 1.965 179.595 177.584 0.076 0.000 1.169 28 A CA 0.697 52.784 52.037 0.082 0.000 0.787 28 A CB 0.147 19.191 19.000 0.074 0.000 0.858 28 A HN 0.276 nan 8.150 nan 0.000 0.474 29 A N -0.483 122.416 122.820 0.132 0.000 1.911 29 A HA 0.346 4.666 4.320 0.000 0.000 0.212 29 A C 2.229 179.816 177.584 0.005 0.000 1.189 29 A CA 1.359 53.448 52.037 0.087 0.000 0.639 29 A CB -1.049 18.076 19.000 0.209 0.000 0.839 29 A HN 0.613 nan 8.150 nan 0.000 0.449 30 G N -0.388 108.429 108.800 0.027 0.000 2.448 30 G HA2 0.116 4.076 3.960 0.000 0.000 0.218 30 G HA3 0.116 4.076 3.960 0.000 0.000 0.218 30 G C 1.602 176.486 174.900 -0.028 0.000 1.135 30 G CA 1.252 46.331 45.100 -0.035 0.000 0.784 30 G HN 0.682 nan 8.290 nan 0.000 0.543 31 A N 1.399 124.219 122.820 -0.001 0.000 1.855 31 A HA 0.293 4.613 4.320 0.000 0.000 0.215 31 A C 2.785 180.352 177.584 -0.029 0.000 1.191 31 A CA 2.136 54.169 52.037 -0.007 0.000 0.613 31 A CB -0.845 18.161 19.000 0.009 0.000 0.829 31 A HN 0.745 nan 8.150 nan 0.000 0.442 32 A N -1.263 121.532 122.820 -0.041 0.000 2.067 32 A HA -0.014 4.307 4.320 0.000 0.000 0.219 32 A C 2.172 179.694 177.584 -0.103 0.000 1.158 32 A CA 2.087 54.082 52.037 -0.069 0.000 0.661 32 A CB -0.921 18.027 19.000 -0.087 0.000 0.801 32 A HN 0.442 nan 8.150 nan 0.000 0.452 33 T N -0.907 113.585 114.554 -0.104 0.000 2.896 33 T HA -0.027 4.323 4.350 0.000 0.000 0.263 33 T C 1.839 176.492 174.700 -0.079 0.000 1.050 33 T CA 1.360 63.387 62.100 -0.121 0.000 1.140 33 T CB -0.132 68.658 68.868 -0.130 0.000 0.877 33 T HN 0.165 nan 8.240 nan 0.000 0.457 34 V N 1.501 121.380 119.914 -0.057 0.000 2.407 34 V HA -0.008 4.112 4.120 0.000 0.000 0.245 34 V C 2.333 178.410 176.094 -0.028 0.000 1.041 34 V CA 0.960 63.237 62.300 -0.038 0.000 1.040 34 V CB -0.531 31.275 31.823 -0.028 0.000 0.671 34 V HN 0.307 nan 8.190 nan 0.000 0.455 35 L N -0.195 121.011 121.223 -0.028 0.000 2.191 35 L HA -0.108 4.232 4.340 0.000 0.000 0.212 35 L C 2.089 178.950 176.870 -0.015 0.000 1.103 35 L CA 1.701 56.530 54.840 -0.018 0.000 0.769 35 L CB -0.563 41.485 42.059 -0.018 0.000 0.908 35 L HN 0.304 nan 8.230 nan 0.000 0.438 36 L N -1.454 119.750 121.223 -0.031 0.000 1.988 36 L HA -0.121 4.219 4.340 0.000 0.000 0.207 36 L C 2.382 179.251 176.870 -0.002 0.000 1.071 36 L CA 1.892 56.719 54.840 -0.021 0.000 0.744 36 L CB -0.779 41.243 42.059 -0.060 0.000 0.893 36 L HN 0.069 nan 8.230 nan 0.000 0.433 37 V N 0.284 120.192 119.914 -0.011 0.000 2.282 37 V HA -0.355 3.765 4.120 0.000 0.000 0.249 37 V C 2.574 178.679 176.094 0.018 0.000 1.057 37 V CA 2.355 64.657 62.300 0.004 0.000 1.032 37 V CB -0.686 31.133 31.823 -0.008 0.000 0.645 37 V HN 0.470 nan 8.190 nan 0.000 0.447 38 I N 0.014 120.590 120.570 0.009 0.000 2.151 38 I HA -0.246 3.924 4.170 0.000 0.000 0.243 38 I C 2.243 178.384 176.117 0.040 0.000 1.080 38 I CA 1.569 62.877 61.300 0.013 0.000 1.339 38 I CB -0.459 37.543 38.000 0.003 0.000 1.039 38 I HN 0.193 nan 8.210 nan 0.000 0.409 39 V N 0.658 120.597 119.914 0.043 0.000 2.871 39 V HA -0.131 3.990 4.120 0.000 0.000 0.256 39 V C 2.036 178.182 176.094 0.087 0.000 1.082 39 V CA 1.026 63.366 62.300 0.067 0.000 1.105 39 V CB -0.301 31.550 31.823 0.047 0.000 0.713 39 V HN 0.392 nan 8.190 nan 0.000 0.473 40 L N -0.766 120.497 121.223 0.066 0.000 2.554 40 L HA 0.129 4.469 4.340 0.000 0.000 0.226 40 L C 1.744 178.691 176.870 0.127 0.000 1.137 40 L CA 0.754 55.637 54.840 0.073 0.000 0.863 40 L CB -0.057 42.024 42.059 0.037 0.000 0.985 40 L HN 0.331 nan 8.230 nan 0.000 0.451 41 L N -1.805 119.494 121.223 0.126 0.000 2.642 41 L HA 0.235 4.576 4.340 0.000 0.000 0.233 41 L C 2.467 179.458 176.870 0.202 0.000 1.077 41 L CA 0.286 55.215 54.840 0.147 0.000 0.879 41 L CB -0.108 41.996 42.059 0.074 0.000 1.151 41 L HN 0.092 nan 8.230 nan 0.000 0.495 42 A N 0.718 123.650 122.820 0.187 0.000 1.855 42 A HA 0.044 4.364 4.320 0.000 0.000 0.213 42 A C 2.282 180.050 177.584 0.307 0.000 1.195 42 A CA 1.422 53.602 52.037 0.239 0.000 0.610 42 A CB -1.100 17.999 19.000 0.165 0.000 0.837 42 A HN 0.328 nan 8.150 nan 0.000 0.444 43 G N -0.594 108.411 108.800 0.342 0.000 2.448 43 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 43 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 43 G C 1.453 176.581 174.900 0.380 0.000 1.127 43 G CA 1.288 46.711 45.100 0.539 0.000 0.766 43 G HN 0.492 nan 8.290 nan 0.000 0.552 44 S N -1.200 114.721 115.700 0.369 0.000 2.593 44 S HA 0.134 4.604 4.470 0.000 0.000 0.217 44 S C 1.238 175.912 174.600 0.123 0.000 0.966 44 S CA -0.030 58.310 58.200 0.234 0.000 0.914 44 S CB -0.038 63.351 63.200 0.314 0.000 0.776 44 S HN 0.573 nan 8.310 nan 0.000 0.523 45 Y N 0.713 121.033 120.300 0.032 0.000 2.526 45 Y HA 0.421 4.971 4.550 0.000 0.000 0.265 45 Y C 1.236 177.104 175.900 -0.054 0.000 1.092 45 Y CA 0.109 58.269 58.100 0.100 0.000 1.277 45 Y CB 0.169 38.773 38.460 0.241 0.000 1.228 45 Y HN 0.105 nan 8.280 nan 0.000 0.507 46 L N -0.822 120.365 121.223 -0.060 0.000 2.362 46 L HA 0.294 4.634 4.340 0.000 0.000 0.204 46 L C 2.201 178.933 176.870 -0.230 0.000 1.060 46 L CA 0.790 55.553 54.840 -0.128 0.000 0.827 46 L CB -0.547 41.532 42.059 0.033 0.000 1.027 46 L HN 0.102 nan 8.230 nan 0.000 0.474 47 A N -0.288 122.337 122.820 -0.325 0.000 2.255 47 A HA 0.124 4.444 4.320 0.000 0.000 0.206 47 A C 1.838 179.112 177.584 -0.515 0.000 1.193 47 A CA 0.560 52.288 52.037 -0.515 0.000 0.794 47 A CB -0.437 17.884 19.000 -1.131 0.000 0.794 47 A HN 0.196 nan 8.150 nan 0.000 0.481 48 V N -1.289 118.321 119.914 -0.507 0.000 2.602 48 V HA -0.028 4.092 4.120 0.000 0.000 0.235 48 V C 2.122 177.988 176.094 -0.381 0.000 1.087 48 V CA 1.082 63.059 62.300 -0.538 0.000 1.117 48 V CB -0.637 30.587 31.823 -0.999 0.000 0.820 48 V HN 0.512 nan 8.190 nan 0.000 0.490 49 L N 1.236 122.232 121.223 -0.378 0.000 2.362 49 L HA 0.104 4.444 4.340 0.000 0.000 0.219 49 L C 2.041 178.831 176.870 -0.134 0.000 1.134 49 L CA 1.990 56.716 54.840 -0.189 0.000 0.807 49 L CB -0.643 41.327 42.059 -0.148 0.000 0.927 49 L HN 0.257 nan 8.230 nan 0.000 0.447 50 A N -1.720 121.007 122.820 -0.155 0.000 2.251 50 A HA 0.112 4.433 4.320 0.000 0.000 0.209 50 A C 1.375 178.899 177.584 -0.100 0.000 1.187 50 A CA 0.255 52.242 52.037 -0.085 0.000 0.823 50 A CB -0.232 18.739 19.000 -0.048 0.000 0.846 50 A HN 0.366 nan 8.150 nan 0.000 0.486 51 E N 0.449 120.565 120.200 -0.141 0.000 2.609 51 E HA 0.149 4.499 4.350 0.000 0.000 0.208 51 E C -0.594 175.946 176.600 -0.099 0.000 1.013 51 E CA 0.010 56.333 56.400 -0.129 0.000 1.093 51 E CB 0.175 29.767 29.700 -0.179 0.000 1.129 51 E HN 0.481 nan 8.360 nan 0.000 0.450 52 R N -0.326 120.127 120.500 -0.078 0.000 2.288 52 R HA 0.451 4.791 4.340 0.000 0.000 0.326 52 R C 0.579 176.853 176.300 -0.045 0.000 0.959 52 R CA -0.083 55.983 56.100 -0.057 0.000 0.834 52 R CB 1.310 31.583 30.300 -0.046 0.000 1.157 52 R HN 0.190 nan 8.270 nan 0.000 0.470 53 G N 1.410 110.185 108.800 -0.041 0.000 2.130 53 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 53 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 53 G C -0.200 174.677 174.900 -0.039 0.000 0.999 53 G CA -0.072 45.007 45.100 -0.036 0.000 0.686 53 G HN 0.775 nan 8.290 nan 0.000 0.515 54 A N -0.135 122.659 122.820 -0.043 0.000 2.340 54 A HA 0.890 5.210 4.320 0.000 0.000 0.331 54 A C -2.405 175.159 177.584 -0.033 0.000 1.140 54 A CA -1.689 50.323 52.037 -0.042 0.000 0.801 54 A CB 1.246 20.217 19.000 -0.048 0.000 1.234 54 A HN 0.073 nan 8.150 nan 0.000 0.469 55 P HA 0.286 nan 4.420 nan 0.000 0.260 55 P C 0.788 178.082 177.300 -0.010 0.000 1.207 55 P CA 1.936 65.026 63.100 -0.017 0.000 0.780 55 P CB 0.418 32.111 31.700 -0.012 0.000 0.789 56 G N 3.155 111.945 108.800 -0.017 0.000 2.198 56 G HA2 -0.114 3.846 3.960 0.000 0.000 0.257 56 G HA3 -0.114 3.846 3.960 0.000 0.000 0.257 56 G C 0.290 175.165 174.900 -0.041 0.000 1.042 56 G CA -0.143 44.944 45.100 -0.021 0.000 0.791 56 G HN 0.794 nan 8.290 nan 0.000 0.502 57 A N -0.268 122.523 122.820 -0.048 0.000 2.582 57 A HA 0.700 5.021 4.320 0.000 0.000 0.336 57 A C 1.045 178.583 177.584 -0.078 0.000 1.445 57 A CA 0.218 52.215 52.037 -0.067 0.000 0.997 57 A CB 0.334 19.296 19.000 -0.063 0.000 1.148 57 A HN 0.529 nan 8.150 nan 0.000 0.514 58 Q N 1.282 121.024 119.800 -0.097 0.000 2.373 58 Q HA 0.077 4.418 4.340 0.000 0.000 0.210 58 Q C 0.435 176.377 176.000 -0.097 0.000 0.913 58 Q CA 0.066 55.816 55.803 -0.089 0.000 0.911 58 Q CB 0.085 28.765 28.738 -0.096 0.000 1.040 58 Q HN 0.654 nan 8.270 nan 0.000 0.521 59 L N 3.011 124.157 121.223 -0.129 0.000 3.240 59 L HA -0.001 4.339 4.340 0.000 0.000 0.241 59 L C 0.755 177.523 176.870 -0.171 0.000 1.473 59 L CA 0.714 55.460 54.840 -0.156 0.000 1.114 59 L CB -0.533 41.390 42.059 -0.227 0.000 1.479 59 L HN 0.245 nan 8.230 nan 0.000 0.451 60 I N -3.359 117.140 120.570 -0.118 0.000 3.904 60 I HA 0.288 4.459 4.170 0.000 0.000 0.333 60 I C -0.089 175.987 176.117 -0.068 0.000 1.361 60 I CA -0.180 61.057 61.300 -0.105 0.000 1.116 60 I CB -0.125 37.838 38.000 -0.061 0.000 1.028 60 I HN 0.154 nan 8.210 nan 0.000 0.398 61 T N -0.630 113.886 114.554 -0.064 0.000 2.887 61 T HA 0.393 4.744 4.350 0.000 0.000 0.288 61 T C 0.100 174.810 174.700 0.017 0.000 1.021 61 T CA -0.280 61.846 62.100 0.045 0.000 1.000 61 T CB 1.863 70.768 68.868 0.061 0.000 1.034 61 T HN 0.015 nan 8.240 nan 0.000 0.467 62 Y N 1.320 121.639 120.300 0.033 0.000 2.206 62 Y HA 0.091 4.641 4.550 0.000 0.000 0.292 62 Y C -0.729 175.236 175.900 0.109 0.000 1.123 62 Y CA 0.577 58.722 58.100 0.076 0.000 1.142 62 Y CB -1.701 36.820 38.460 0.102 0.000 1.006 62 Y HN 0.522 nan 8.280 nan 0.000 0.518 63 P HA -0.179 nan 4.420 nan 0.000 0.218 63 P C 1.108 178.522 177.300 0.190 0.000 1.148 63 P CA 2.134 65.352 63.100 0.195 0.000 0.822 63 P CB -0.091 31.693 31.700 0.141 0.000 0.784 64 R N -0.514 120.076 120.500 0.150 0.000 2.119 64 R HA 0.130 4.470 4.340 0.000 0.000 0.222 64 R C 1.961 178.409 176.300 0.247 0.000 1.088 64 R CA 1.423 57.610 56.100 0.146 0.000 0.984 64 R CB -1.210 29.127 30.300 0.062 0.000 0.884 64 R HN -0.001 nan 8.270 nan 0.000 0.447 65 A N 1.287 124.224 122.820 0.195 0.000 2.123 65 A HA 0.055 4.375 4.320 0.000 0.000 0.214 65 A C 2.004 179.846 177.584 0.429 0.000 1.152 65 A CA 0.278 52.471 52.037 0.259 0.000 0.728 65 A CB -0.188 18.791 19.000 -0.035 0.000 0.814 65 A HN 0.307 nan 8.150 nan 0.000 0.464 66 L N -0.726 120.700 121.223 0.338 0.000 2.083 66 L HA -0.118 4.222 4.340 0.000 0.000 0.209 66 L C 2.192 179.255 176.870 0.322 0.000 1.083 66 L CA 1.879 56.904 54.840 0.308 0.000 0.752 66 L CB -0.497 41.716 42.059 0.257 0.000 0.899 66 L HN 0.752 nan 8.230 nan 0.000 0.433 67 W N -1.193 120.214 121.300 0.179 0.000 2.518 67 W HA -0.199 4.461 4.660 0.000 0.000 0.273 67 W C 2.064 178.676 176.519 0.154 0.000 1.247 67 W CA 0.789 58.216 57.345 0.138 0.000 1.288 67 W CB -0.788 28.750 29.460 0.131 0.000 1.107 67 W HN 0.467 nan 8.180 nan 0.000 0.586 68 W N 2.932 124.387 121.300 0.258 0.000 2.355 68 W HA -0.240 4.420 4.660 0.000 0.000 0.309 68 W C 2.751 179.279 176.519 0.015 0.000 1.206 68 W CA 3.727 61.169 57.345 0.162 0.000 1.284 68 W CB -0.728 28.833 29.460 0.168 0.000 1.145 68 W HN -0.082 nan 8.180 nan 0.000 0.502 69 S N -0.190 115.445 115.700 -0.109 0.000 2.447 69 S HA -0.165 4.305 4.470 0.000 0.000 0.233 69 S C 1.652 176.011 174.600 -0.401 0.000 1.006 69 S CA 1.396 59.303 58.200 -0.488 0.000 0.957 69 S CB -0.900 62.315 63.200 0.025 0.000 0.773 69 S HN 0.168 nan 8.310 nan 0.000 0.507 70 V N 3.562 123.279 119.914 -0.328 0.000 2.255 70 V HA -0.160 3.960 4.120 0.000 0.000 0.243 70 V C 2.873 178.666 176.094 -0.502 0.000 1.038 70 V CA 1.961 64.037 62.300 -0.374 0.000 1.008 70 V CB -0.966 30.603 31.823 -0.422 0.000 0.645 70 V HN 0.768 nan 8.190 nan 0.000 0.449 71 E N 0.153 119.966 120.200 -0.646 0.000 2.267 71 E HA -0.213 4.137 4.350 0.000 0.000 0.197 71 E C 1.877 178.205 176.600 -0.453 0.000 0.998 71 E CA 1.815 57.871 56.400 -0.574 0.000 0.830 71 E CB -0.521 28.884 29.700 -0.492 0.000 0.751 71 E HN 0.561 nan 8.360 nan 0.000 0.491 72 T N 0.790 115.021 114.554 -0.539 0.000 2.809 72 T HA 0.063 4.413 4.350 0.000 0.000 0.260 72 T C 2.019 176.498 174.700 -0.367 0.000 1.039 72 T CA 1.087 62.877 62.100 -0.517 0.000 1.141 72 T CB -0.139 68.221 68.868 -0.847 0.000 0.869 72 T HN 0.396 nan 8.240 nan 0.000 0.437 73 A N 2.109 124.723 122.820 -0.343 0.000 1.841 73 A HA -0.095 4.225 4.320 0.000 0.000 0.214 73 A C 2.509 179.908 177.584 -0.307 0.000 1.195 73 A CA 2.125 54.021 52.037 -0.235 0.000 0.611 73 A CB -1.337 17.581 19.000 -0.137 0.000 0.835 73 A HN 0.574 nan 8.150 nan 0.000 0.443 74 T N -1.476 112.845 114.554 -0.389 0.000 3.163 74 T HA 0.104 4.454 4.350 0.000 0.000 0.260 74 T C 0.755 175.233 174.700 -0.371 0.000 1.156 74 T CA 1.268 63.080 62.100 -0.481 0.000 1.072 74 T CB -1.723 66.867 68.868 -0.464 0.000 0.937 74 T HN 1.550 nan 8.240 nan 0.000 0.528 75 T N -1.073 113.294 114.554 -0.313 0.000 3.433 75 T HA -0.179 4.171 4.350 0.000 0.000 0.412 75 T C 0.687 175.248 174.700 -0.231 0.000 0.768 75 T CA 0.459 62.413 62.100 -0.244 0.000 2.077 75 T CB -2.619 66.134 68.868 -0.192 0.000 1.700 75 T HN 0.361 nan 8.240 nan 0.000 0.666 76 V N 0.486 120.235 119.914 -0.274 0.000 2.788 76 V HA 0.462 4.582 4.120 0.000 0.000 0.241 76 V C 2.432 178.422 176.094 -0.174 0.000 1.083 76 V CA 0.767 62.902 62.300 -0.275 0.000 1.103 76 V CB -0.646 30.904 31.823 -0.456 0.000 0.800 76 V HN 1.718 nan 8.190 nan 0.000 0.476 77 G N -0.224 108.486 108.800 -0.149 0.000 2.371 77 G HA2 -0.332 3.628 3.960 0.000 0.000 0.299 77 G HA3 -0.332 3.628 3.960 0.000 0.000 0.299 77 G C 0.464 175.470 174.900 0.176 0.000 1.014 77 G CA 0.915 46.017 45.100 0.003 0.000 1.097 77 G HN 0.533 nan 8.290 nan 0.000 0.512 78 Y N -0.225 120.165 120.300 0.150 0.000 2.181 78 Y HA -0.119 4.431 4.550 0.000 0.000 0.284 78 Y C 2.541 178.570 175.900 0.215 0.000 1.179 78 Y CA 1.178 59.397 58.100 0.198 0.000 1.179 78 Y CB 0.130 38.777 38.460 0.312 0.000 0.973 78 Y HN 1.277 nan 8.280 nan 0.000 0.519 79 G N 0.150 109.241 108.800 0.484 0.000 2.164 79 G HA2 -0.230 3.730 3.960 0.000 0.000 0.212 79 G HA3 -0.230 3.730 3.960 0.000 0.000 0.212 79 G C 0.132 175.297 174.900 0.442 0.000 1.031 79 G CA 0.441 45.875 45.100 0.557 0.000 0.730 79 G HN 0.554 nan 8.290 nan 0.000 0.501 80 D N -0.959 119.608 120.400 0.278 0.000 2.469 80 D HA 0.165 4.805 4.640 0.000 0.000 0.240 80 D C 0.918 177.142 176.300 -0.127 0.000 1.087 80 D CA 0.093 54.110 54.000 0.027 0.000 0.876 80 D CB 0.390 41.213 40.800 0.038 0.000 1.160 80 D HN 0.448 nan 8.370 nan 0.000 0.497 81 L N 1.398 122.648 121.223 0.045 0.000 2.406 81 L HA 0.471 4.811 4.340 0.000 0.000 0.270 81 L C -1.538 175.521 176.870 0.315 0.000 0.982 81 L CA -1.060 53.816 54.840 0.061 0.000 0.843 81 L CB 1.404 43.620 42.059 0.263 0.000 1.225 81 L HN 0.037 nan 8.230 nan 0.000 0.412 82 Y N 2.661 123.091 120.300 0.217 0.000 2.662 82 Y HA 0.679 5.229 4.550 0.000 0.000 0.334 82 Y C -3.126 172.783 175.900 0.015 0.000 1.185 82 Y CA -2.561 55.683 58.100 0.241 0.000 1.074 82 Y CB 0.394 39.064 38.460 0.351 0.000 1.330 82 Y HN 0.218 nan 8.280 nan 0.000 0.458 83 P HA 0.349 nan 4.420 nan 0.000 0.274 83 P C 0.182 177.585 177.300 0.170 0.000 1.256 83 P CA 0.081 63.228 63.100 0.078 0.000 0.795 83 P CB 2.267 33.970 31.700 0.004 0.000 1.038 84 V N -4.801 115.156 119.914 0.072 0.000 3.509 84 V HA 0.156 4.276 4.120 0.000 0.000 0.286 84 V C 0.572 176.669 176.094 0.005 0.000 1.618 84 V CA 0.289 62.626 62.300 0.061 0.000 1.088 84 V CB -0.493 31.366 31.823 0.060 0.000 0.909 84 V HN 0.650 nan 8.190 nan 0.000 0.429 85 T N -1.528 113.019 114.554 -0.012 0.000 2.862 85 T HA 0.612 4.962 4.350 0.000 0.000 0.276 85 T C 0.754 175.424 174.700 -0.049 0.000 0.974 85 T CA 0.248 62.315 62.100 -0.056 0.000 0.966 85 T CB 2.322 71.154 68.868 -0.059 0.000 1.072 85 T HN 0.187 nan 8.240 nan 0.000 0.538 86 L N -1.049 120.077 121.223 -0.161 0.000 2.202 86 L HA 0.390 4.730 4.340 0.000 0.000 0.205 86 L C 1.969 178.949 176.870 0.183 0.000 1.083 86 L CA 0.842 55.585 54.840 -0.161 0.000 0.790 86 L CB -0.668 41.061 42.059 -0.550 0.000 0.942 86 L HN 0.806 nan 8.230 nan 0.000 0.452 87 W N -1.218 120.081 121.300 -0.001 0.000 2.640 87 W HA 0.155 4.815 4.660 0.000 0.000 0.268 87 W C 2.089 178.605 176.519 -0.004 0.000 1.263 87 W CA 0.138 57.483 57.345 -0.000 0.000 1.344 87 W CB -0.092 29.361 29.460 -0.011 0.000 1.093 87 W HN 0.275 nan 8.180 nan 0.000 0.603 88 G N 0.451 109.375 108.800 0.206 0.000 2.650 88 G HA2 -0.104 3.856 3.960 0.000 0.000 0.214 88 G HA3 -0.104 3.856 3.960 0.000 0.000 0.214 88 G C 1.490 176.457 174.900 0.113 0.000 1.136 88 G CA 0.152 45.297 45.100 0.076 0.000 0.789 88 G HN 0.159 nan 8.290 nan 0.000 0.536 89 R N -0.624 119.973 120.500 0.162 0.000 2.156 89 R HA 0.291 4.632 4.340 0.000 0.000 0.207 89 R C 2.324 178.740 176.300 0.193 0.000 1.040 89 R CA -0.054 56.153 56.100 0.180 0.000 1.013 89 R CB -0.193 30.187 30.300 0.133 0.000 0.931 89 R HN 0.281 nan 8.270 nan 0.000 0.465 90 L N 0.487 121.834 121.223 0.207 0.000 2.131 90 L HA -0.138 4.202 4.340 0.000 0.000 0.210 90 L C 2.079 179.037 176.870 0.147 0.000 1.092 90 L CA 0.928 55.869 54.840 0.169 0.000 0.759 90 L CB -0.264 41.897 42.059 0.171 0.000 0.903 90 L HN 0.019 nan 8.230 nan 0.000 0.435 91 V N -0.412 119.609 119.914 0.178 0.000 2.871 91 V HA -0.111 4.009 4.120 0.000 0.000 0.256 91 V C 2.529 178.813 176.094 0.316 0.000 1.082 91 V CA 1.367 63.788 62.300 0.201 0.000 1.105 91 V CB -0.291 31.640 31.823 0.180 0.000 0.713 91 V HN 0.428 nan 8.190 nan 0.000 0.473 92 A N 0.005 123.049 122.820 0.374 0.000 1.874 92 A HA -0.074 4.246 4.320 0.000 0.000 0.214 92 A C 2.290 179.963 177.584 0.148 0.000 1.189 92 A CA 1.544 53.845 52.037 0.441 0.000 0.615 92 A CB -0.505 18.844 19.000 0.581 0.000 0.830 92 A HN 0.304 nan 8.150 nan 0.000 0.443 93 V N -0.014 119.976 119.914 0.126 0.000 2.490 93 V HA -0.193 3.928 4.120 0.000 0.000 0.250 93 V C 2.438 178.555 176.094 0.039 0.000 1.061 93 V CA 1.819 64.155 62.300 0.059 0.000 1.064 93 V CB -0.647 31.213 31.823 0.063 0.000 0.670 93 V HN 0.347 nan 8.190 nan 0.000 0.461 94 V N -0.459 119.493 119.914 0.064 0.000 2.667 94 V HA -0.124 3.996 4.120 0.000 0.000 0.252 94 V C 2.240 178.351 176.094 0.029 0.000 1.065 94 V CA 1.356 63.685 62.300 0.048 0.000 1.083 94 V CB 0.057 31.918 31.823 0.063 0.000 0.692 94 V HN 0.449 nan 8.190 nan 0.000 0.468 95 V N -0.641 119.284 119.914 0.018 0.000 2.788 95 V HA -0.132 3.989 4.120 0.000 0.000 0.251 95 V C 2.147 178.184 176.094 -0.096 0.000 1.068 95 V CA 1.363 63.637 62.300 -0.045 0.000 1.090 95 V CB -0.350 31.399 31.823 -0.125 0.000 0.710 95 V HN 0.457 nan 8.190 nan 0.000 0.467 96 M N -0.411 119.134 119.600 -0.092 0.000 2.077 96 M HA -0.106 4.374 4.480 0.000 0.000 0.261 96 M C 2.216 178.480 176.300 -0.059 0.000 1.070 96 M CA 1.642 56.880 55.300 -0.104 0.000 1.125 96 M CB -0.586 31.964 32.600 -0.083 0.000 1.339 96 M HN 0.189 nan 8.290 nan 0.000 0.409 97 V N 0.642 120.540 119.914 -0.027 0.000 2.358 97 V HA -0.214 3.907 4.120 0.000 0.000 0.246 97 V C 2.701 178.800 176.094 0.008 0.000 1.047 97 V CA 1.882 64.178 62.300 -0.007 0.000 1.035 97 V CB -1.404 30.421 31.823 0.003 0.000 0.658 97 V HN 0.521 nan 8.190 nan 0.000 0.452 98 A N 0.726 123.552 122.820 0.009 0.000 1.940 98 A HA -0.111 4.209 4.320 0.000 0.000 0.219 98 A C 2.396 180.016 177.584 0.059 0.000 1.176 98 A CA 2.044 54.096 52.037 0.025 0.000 0.631 98 A CB -1.159 17.852 19.000 0.019 0.000 0.814 98 A HN 0.527 nan 8.150 nan 0.000 0.446 99 G N 0.175 109.008 108.800 0.054 0.000 2.414 99 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 99 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 99 G C 1.512 176.548 174.900 0.226 0.000 1.188 99 G CA 1.064 46.253 45.100 0.147 0.000 0.783 99 G HN 0.479 nan 8.290 nan 0.000 0.537 100 I N 1.028 121.640 120.570 0.070 0.000 2.248 100 I HA -0.212 3.959 4.170 0.000 0.000 0.248 100 I C 2.904 179.089 176.117 0.113 0.000 1.107 100 I CA 1.572 62.911 61.300 0.066 0.000 1.373 100 I CB -0.588 37.416 38.000 0.008 0.000 1.055 100 I HN 0.111 nan 8.210 nan 0.000 0.418 101 T N -0.206 114.399 114.554 0.084 0.000 2.821 101 T HA -0.105 4.245 4.350 0.000 0.000 0.267 101 T C 2.090 176.819 174.700 0.049 0.000 1.046 101 T CA 1.579 63.712 62.100 0.055 0.000 1.139 101 T CB -0.111 68.775 68.868 0.030 0.000 0.871 101 T HN 0.288 nan 8.240 nan 0.000 0.454 102 S N 0.801 116.542 115.700 0.068 0.000 2.423 102 S HA 0.047 4.518 4.470 0.000 0.000 0.231 102 S C 1.308 175.765 174.600 -0.240 0.000 1.014 102 S CA 0.872 59.018 58.200 -0.089 0.000 0.965 102 S CB -0.270 62.845 63.200 -0.142 0.000 0.785 102 S HN 0.470 nan 8.310 nan 0.000 0.495 103 F N 0.538 120.466 119.950 -0.036 0.000 2.717 103 F HA 0.343 4.871 4.527 0.000 0.000 0.295 103 F C 2.292 178.078 175.800 -0.024 0.000 1.117 103 F CA -0.056 57.923 58.000 -0.033 0.000 1.361 103 F CB -0.656 38.318 39.000 -0.044 0.000 1.112 103 F HN 0.214 nan 8.300 nan 0.000 0.594 104 G N 0.066 108.952 108.800 0.143 0.000 2.511 104 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 104 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 104 G C 1.599 176.522 174.900 0.038 0.000 1.133 104 G CA 0.420 45.567 45.100 0.078 0.000 0.792 104 G HN 0.385 nan 8.290 nan 0.000 0.539 105 L N 0.151 121.384 121.223 0.016 0.000 2.168 105 L HA 0.146 4.486 4.340 0.000 0.000 0.203 105 L C 2.666 179.523 176.870 -0.022 0.000 1.078 105 L CA 0.495 55.330 54.840 -0.008 0.000 0.780 105 L CB 0.001 42.048 42.059 -0.019 0.000 0.939 105 L HN 0.028 nan 8.230 nan 0.000 0.451 106 V N 0.102 119.987 119.914 -0.049 0.000 2.594 106 V HA -0.243 3.877 4.120 0.000 0.000 0.253 106 V C 2.468 178.544 176.094 -0.030 0.000 1.069 106 V CA 2.173 64.436 62.300 -0.062 0.000 1.082 106 V CB -0.838 30.905 31.823 -0.133 0.000 0.680 106 V HN 0.526 nan 8.190 nan 0.000 0.469 107 T N 0.411 114.967 114.554 0.004 0.000 2.770 107 T HA -0.035 4.315 4.350 0.000 0.000 0.263 107 T C 1.982 176.673 174.700 -0.016 0.000 1.039 107 T CA 1.416 63.527 62.100 0.019 0.000 1.142 107 T CB -0.297 68.604 68.868 0.055 0.000 0.868 107 T HN 0.552 nan 8.240 nan 0.000 0.435 108 A N 0.877 123.691 122.820 -0.011 0.000 2.168 108 A HA 0.449 4.769 4.320 0.000 0.000 0.215 108 A C 2.359 179.915 177.584 -0.047 0.000 1.152 108 A CA 1.210 53.235 52.037 -0.020 0.000 0.716 108 A CB -0.566 18.432 19.000 -0.003 0.000 0.794 108 A HN 0.471 nan 8.150 nan 0.000 0.465 109 A N -0.539 122.250 122.820 -0.051 0.000 2.081 109 A HA 0.259 4.579 4.320 0.000 0.000 0.214 109 A C 1.898 179.419 177.584 -0.107 0.000 1.158 109 A CA 0.638 52.650 52.037 -0.042 0.000 0.724 109 A CB -0.301 18.694 19.000 -0.008 0.000 0.826 109 A HN 0.431 nan 8.150 nan 0.000 0.463 110 L N -0.951 120.142 121.223 -0.217 0.000 2.240 110 L HA -0.041 4.299 4.340 0.000 0.000 0.211 110 L C 2.814 179.050 176.870 -1.055 0.000 1.106 110 L CA 0.790 55.311 54.840 -0.531 0.000 0.793 110 L CB -0.346 41.482 42.059 -0.385 0.000 0.927 110 L HN 0.405 nan 8.230 nan 0.000 0.446 111 A N -0.542 121.979 122.820 -0.498 0.000 2.066 111 A HA -0.107 4.213 4.320 0.000 0.000 0.218 111 A C 2.272 179.767 177.584 -0.149 0.000 1.157 111 A CA 1.588 53.459 52.037 -0.276 0.000 0.670 111 A CB -0.563 18.410 19.000 -0.045 0.000 0.804 111 A HN 0.304 nan 8.150 nan 0.000 0.453 112 T N -2.189 112.287 114.554 -0.130 0.000 2.951 112 T HA -0.131 4.219 4.350 0.000 0.000 0.268 112 T C 1.174 175.851 174.700 -0.038 0.000 1.073 112 T CA 1.035 63.107 62.100 -0.047 0.000 1.134 112 T CB -0.250 68.614 68.868 -0.007 0.000 0.884 112 T HN 0.732 nan 8.240 nan 0.000 0.479 113 W N 0.020 121.194 121.300 -0.210 0.000 3.290 113 W HA 0.420 5.081 4.660 0.000 0.000 0.287 113 W C 1.157 177.829 176.519 0.256 0.000 1.288 113 W CA -0.454 56.866 57.345 -0.042 0.000 1.725 113 W CB -0.049 29.373 29.460 -0.063 0.000 1.103 113 W HN 0.294 nan 8.180 nan 0.000 0.670 114 F N -2.506 117.553 119.950 0.181 0.000 2.479 114 F HA -0.043 4.484 4.527 0.000 0.000 0.280 114 F C 1.790 177.622 175.800 0.053 0.000 0.982 114 F CA 0.167 58.240 58.000 0.122 0.000 1.276 114 F CB -0.670 38.398 39.000 0.113 0.000 1.137 114 F HN -0.494 nan 8.300 nan 0.000 0.660 115 V N 0.486 120.540 119.914 0.233 0.000 3.380 115 V HA -0.071 4.049 4.120 0.000 0.000 0.268 115 V C 2.220 178.342 176.094 0.047 0.000 1.168 115 V CA 1.580 63.949 62.300 0.115 0.000 1.156 115 V CB -1.039 30.832 31.823 0.081 0.000 0.785 115 V HN 0.502 nan 8.190 nan 0.000 0.487 116 G N -0.479 108.332 108.800 0.017 0.000 2.551 116 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 116 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 116 G C 1.650 176.493 174.900 -0.096 0.000 1.137 116 G CA -0.036 45.016 45.100 -0.081 0.000 0.798 116 G HN 0.401 nan 8.290 nan 0.000 0.536 117 R N 0.349 120.831 120.500 -0.030 0.000 2.275 117 R HA 0.082 4.422 4.340 0.000 0.000 0.199 117 R C 2.235 178.544 176.300 0.015 0.000 0.989 117 R CA 0.812 56.898 56.100 -0.023 0.000 1.016 117 R CB 0.011 30.338 30.300 0.044 0.000 0.918 117 R HN 0.590 nan 8.270 nan 0.000 0.473 118 E N 0.090 120.306 120.200 0.028 0.000 2.112 118 E HA -0.169 4.182 4.350 0.000 0.000 0.190 118 E C 1.378 177.994 176.600 0.027 0.000 0.979 118 E CA 0.617 57.040 56.400 0.039 0.000 0.814 118 E CB 0.159 29.884 29.700 0.042 0.000 0.762 118 E HN 0.217 nan 8.360 nan 0.000 0.460 119 Q N 0.295 120.094 119.800 -0.001 0.000 2.135 119 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 119 Q C 1.830 177.827 176.000 -0.005 0.000 0.981 119 Q CA 1.216 57.012 55.803 -0.013 0.000 0.856 119 Q CB -0.008 28.703 28.738 -0.045 0.000 0.902 119 Q HN 0.423 nan 8.270 nan 0.000 0.425 120 E N 0.189 120.379 120.200 -0.016 0.000 2.371 120 E HA -0.108 4.242 4.350 0.000 0.000 0.194 120 E C 1.877 178.518 176.600 0.068 0.000 1.012 120 E CA 0.529 56.922 56.400 -0.011 0.000 0.860 120 E CB 0.002 29.668 29.700 -0.056 0.000 0.811 120 E HN 0.416 nan 8.360 nan 0.000 0.502 121 R N 0.388 120.941 120.500 0.087 0.000 2.189 121 R HA 0.094 4.434 4.340 0.000 0.000 0.203 121 R C 2.368 178.776 176.300 0.179 0.000 1.012 121 R CA 1.026 57.212 56.100 0.144 0.000 1.015 121 R CB -0.222 30.147 30.300 0.115 0.000 0.938 121 R HN 0.016 nan 8.270 nan 0.000 0.472 122 R N 0.832 121.404 120.500 0.119 0.000 2.093 122 R HA 0.132 4.473 4.340 0.000 0.000 0.224 122 R C 2.324 178.695 176.300 0.118 0.000 1.101 122 R CA 1.262 57.423 56.100 0.102 0.000 0.979 122 R CB -1.619 28.708 30.300 0.044 0.000 0.877 122 R HN 0.510 nan 8.270 nan 0.000 0.441 123 G N -1.688 107.172 108.800 0.099 0.000 2.920 123 G HA2 -0.091 3.869 3.960 0.000 0.000 0.208 123 G HA3 -0.091 3.869 3.960 0.000 0.000 0.208 123 G C 1.177 176.174 174.900 0.161 0.000 1.159 123 G CA 0.792 45.945 45.100 0.089 0.000 0.784 123 G HN 0.746 nan 8.290 nan 0.000 0.535 124 H N -1.979 117.136 119.070 0.076 0.000 2.681 124 H HA 0.192 4.748 4.556 0.000 0.000 0.268 124 H C 1.626 177.024 175.328 0.117 0.000 0.967 124 H CA -0.404 55.684 56.048 0.067 0.000 1.233 124 H CB 0.417 30.197 29.762 0.029 0.000 1.445 124 H HN 0.250 nan 8.280 nan 0.000 0.494 125 F N 1.844 121.838 119.950 0.074 0.000 2.259 125 F HA -0.110 4.417 4.527 0.000 0.000 0.298 125 F C 2.242 178.072 175.800 0.049 0.000 1.088 125 F CA 1.135 59.145 58.000 0.018 0.000 1.358 125 F CB -0.336 38.674 39.000 0.017 0.000 1.040 125 F HN 0.061 nan 8.300 nan 0.000 0.505 126 V N -1.282 118.824 119.914 0.320 0.000 3.078 126 V HA -0.114 4.007 4.120 0.000 0.000 0.265 126 V C 2.327 178.516 176.094 0.159 0.000 1.122 126 V CA 1.517 63.933 62.300 0.193 0.000 1.141 126 V CB -0.993 30.896 31.823 0.111 0.000 0.735 126 V HN 0.197 nan 8.190 nan 0.000 0.498 127 R N 1.048 121.659 120.500 0.184 0.000 2.051 127 R HA -0.083 4.257 4.340 0.000 0.000 0.225 127 R C 2.423 178.797 176.300 0.124 0.000 1.155 127 R CA 2.183 58.375 56.100 0.154 0.000 0.945 127 R CB -1.244 29.199 30.300 0.239 0.000 0.840 127 R HN 0.690 nan 8.270 nan 0.000 0.432 128 H N -0.038 119.038 119.070 0.009 0.000 2.387 128 H HA -0.060 4.496 4.556 0.000 0.000 0.299 128 H C 1.843 177.196 175.328 0.041 0.000 1.099 128 H CA 2.349 58.385 56.048 -0.020 0.000 1.315 128 H CB -0.215 29.469 29.762 -0.131 0.000 1.380 128 H HN 0.371 nan 8.280 nan 0.000 0.513 129 S N -0.674 115.051 115.700 0.042 0.000 2.387 129 S HA -0.165 4.305 4.470 0.000 0.000 0.226 129 S C 2.130 176.710 174.600 -0.034 0.000 1.026 129 S CA 1.197 59.397 58.200 -0.001 0.000 0.972 129 S CB -0.206 63.079 63.200 0.142 0.000 0.814 129 S HN 0.680 nan 8.310 nan 0.000 0.477 130 E N 1.134 121.337 120.200 0.005 0.000 2.285 130 E HA -0.029 4.321 4.350 0.000 0.000 0.194 130 E C 1.889 178.480 176.600 -0.015 0.000 0.997 130 E CA 0.479 56.878 56.400 -0.001 0.000 0.845 130 E CB 0.022 29.734 29.700 0.020 0.000 0.782 130 E HN 0.573 nan 8.360 nan 0.000 0.491 131 K N 0.245 120.624 120.400 -0.034 0.000 2.007 131 K HA -0.034 4.287 4.320 0.000 0.000 0.206 131 K C 2.210 178.773 176.600 -0.062 0.000 1.047 131 K CA 0.972 57.239 56.287 -0.032 0.000 0.937 131 K CB -0.124 32.364 32.500 -0.019 0.000 0.718 131 K HN 0.062 nan 8.250 nan 0.000 0.438 132 A N 1.656 124.386 122.820 -0.151 0.000 1.948 132 A HA -0.204 4.117 4.320 0.000 0.000 0.220 132 A C 2.295 179.849 177.584 -0.050 0.000 1.177 132 A CA 2.113 54.070 52.037 -0.133 0.000 0.636 132 A CB -0.683 18.184 19.000 -0.222 0.000 0.815 132 A HN 0.375 nan 8.150 nan 0.000 0.449 133 A N -0.477 122.322 122.820 -0.035 0.000 1.826 133 A HA -0.097 4.223 4.320 0.000 0.000 0.214 133 A C 1.822 179.437 177.584 0.053 0.000 1.212 133 A CA 1.351 53.392 52.037 0.006 0.000 0.605 133 A CB -0.794 18.201 19.000 -0.008 0.000 0.861 133 A HN 0.544 nan 8.150 nan 0.000 0.447 134 E N -0.143 120.086 120.200 0.048 0.000 2.149 134 E HA -0.317 4.033 4.350 0.000 0.000 0.215 134 E C 1.977 178.652 176.600 0.124 0.000 1.055 134 E CA 1.959 58.421 56.400 0.104 0.000 0.870 134 E CB -0.357 29.381 29.700 0.064 0.000 0.764 134 E HN 0.710 nan 8.360 nan 0.000 0.463 135 E N 0.248 120.484 120.200 0.059 0.000 2.013 135 E HA -0.271 4.079 4.350 0.000 0.000 0.202 135 E C 2.154 178.780 176.600 0.043 0.000 1.018 135 E CA 0.977 57.399 56.400 0.037 0.000 0.834 135 E CB -0.299 29.409 29.700 0.014 0.000 0.770 135 E HN 0.278 nan 8.360 nan 0.000 0.459 136 A N 1.328 124.175 122.820 0.045 0.000 1.883 136 A HA -0.324 3.996 4.320 0.000 0.000 0.222 136 A C 2.096 179.724 177.584 0.074 0.000 1.339 136 A CA 2.435 54.502 52.037 0.049 0.000 0.692 136 A CB -1.517 17.515 19.000 0.053 0.000 0.845 136 A HN 0.527 nan 8.150 nan 0.000 0.467 137 Y N 0.319 120.616 120.300 -0.005 0.000 1.977 137 Y HA -0.283 4.267 4.550 0.000 0.000 0.264 137 Y C 2.854 178.756 175.900 0.002 0.000 1.167 137 Y CA 3.037 61.138 58.100 0.000 0.000 1.102 137 Y CB -1.266 37.193 38.460 -0.001 0.000 0.948 137 Y HN 0.354 nan 8.280 nan 0.000 0.489 138 T N 0.604 115.027 114.554 -0.218 0.000 2.635 138 T HA -0.232 4.119 4.350 0.000 0.000 0.267 138 T C 1.940 176.494 174.700 -0.243 0.000 1.040 138 T CA 2.012 63.901 62.100 -0.353 0.000 1.156 138 T CB -0.280 68.548 68.868 -0.068 0.000 0.863 138 T HN 0.324 nan 8.240 nan 0.000 0.430 139 R N 0.674 121.105 120.500 -0.115 0.000 2.355 139 R HA -0.004 4.337 4.340 0.000 0.000 0.219 139 R C 2.297 178.545 176.300 -0.087 0.000 1.107 139 R CA 0.937 56.989 56.100 -0.079 0.000 1.021 139 R CB -1.241 29.037 30.300 -0.036 0.000 0.852 139 R HN 0.420 nan 8.270 nan 0.000 0.475 140 T N -0.384 114.090 114.554 -0.134 0.000 3.004 140 T HA -0.067 4.284 4.350 0.000 0.000 0.243 140 T C 1.873 176.498 174.700 -0.124 0.000 1.020 140 T CA 1.468 63.507 62.100 -0.103 0.000 1.145 140 T CB -0.005 68.818 68.868 -0.074 0.000 0.876 140 T HN 0.494 nan 8.240 nan 0.000 0.449 141 T N 1.413 115.808 114.554 -0.265 0.000 2.653 141 T HA -0.212 4.138 4.350 0.000 0.000 0.268 141 T C 1.988 176.654 174.700 -0.057 0.000 1.035 141 T CA 1.312 63.294 62.100 -0.197 0.000 1.154 141 T CB -0.418 68.229 68.868 -0.368 0.000 0.862 141 T HN 0.326 nan 8.240 nan 0.000 0.441 142 R N 1.345 121.778 120.500 -0.112 0.000 2.081 142 R HA 0.132 4.472 4.340 0.000 0.000 0.235 142 R C 3.044 179.359 176.300 0.026 0.000 1.131 142 R CA 1.306 57.375 56.100 -0.051 0.000 0.960 142 R CB -0.869 29.385 30.300 -0.077 0.000 0.856 142 R HN 0.576 nan 8.270 nan 0.000 0.436 143 A N 0.589 123.405 122.820 -0.008 0.000 2.139 143 A HA -0.157 4.163 4.320 0.000 0.000 0.221 143 A C 1.910 179.501 177.584 0.012 0.000 1.159 143 A CA 1.253 53.288 52.037 -0.003 0.000 0.662 143 A CB -0.261 18.725 19.000 -0.024 0.000 0.796 143 A HN 0.142 nan 8.150 nan 0.000 0.463 144 L N -2.265 119.000 121.223 0.069 0.000 2.121 144 L HA 0.065 4.405 4.340 0.000 0.000 0.200 144 L C 2.334 179.352 176.870 0.246 0.000 1.077 144 L CA 1.560 56.462 54.840 0.104 0.000 0.766 144 L CB -0.682 41.516 42.059 0.233 0.000 0.931 144 L HN 0.409 nan 8.230 nan 0.000 0.452 145 H N -0.191 118.984 119.070 0.175 0.000 2.252 145 H HA -0.273 4.283 4.556 0.000 0.000 0.292 145 H C 2.120 177.528 175.328 0.132 0.000 1.082 145 H CA 2.210 58.367 56.048 0.182 0.000 1.229 145 H CB -0.224 29.584 29.762 0.076 0.000 1.353 145 H HN 0.367 nan 8.280 nan 0.000 0.488 146 E N 0.192 120.505 120.200 0.189 0.000 2.068 146 E HA -0.345 4.005 4.350 0.000 0.000 0.207 146 E C 2.401 179.033 176.600 0.054 0.000 1.032 146 E CA 1.700 58.156 56.400 0.093 0.000 0.839 146 E CB -0.018 29.712 29.700 0.050 0.000 0.758 146 E HN 0.134 nan 8.360 nan 0.000 0.457 147 R N -0.534 119.969 120.500 0.006 0.000 2.103 147 R HA -0.141 4.200 4.340 0.000 0.000 0.242 147 R C 2.092 178.328 176.300 -0.107 0.000 1.142 147 R CA 1.696 57.743 56.100 -0.087 0.000 0.960 147 R CB -0.766 29.422 30.300 -0.186 0.000 0.858 147 R HN 0.276 nan 8.270 nan 0.000 0.439 148 F N 0.853 120.780 119.950 -0.039 0.000 2.031 148 F HA -0.198 4.329 4.527 0.000 0.000 0.295 148 F C 2.147 177.914 175.800 -0.056 0.000 1.133 148 F CA 1.869 59.829 58.000 -0.067 0.000 1.188 148 F CB -0.675 38.243 39.000 -0.136 0.000 0.974 148 F HN 0.053 nan 8.300 nan 0.000 0.473 149 D N -0.078 120.416 120.400 0.156 0.000 2.137 149 D HA -0.257 4.384 4.640 0.000 0.000 0.189 149 D C 2.392 178.723 176.300 0.053 0.000 0.998 149 D CA 1.474 55.521 54.000 0.078 0.000 0.839 149 D CB -0.756 40.081 40.800 0.062 0.000 0.962 149 D HN 0.107 nan 8.370 nan 0.000 0.446 150 R N 0.891 121.413 120.500 0.037 0.000 2.134 150 R HA -0.197 4.143 4.340 0.000 0.000 0.248 150 R C 2.548 178.855 176.300 0.012 0.000 1.143 150 R CA 1.223 57.333 56.100 0.016 0.000 0.957 150 R CB -0.877 29.424 30.300 0.002 0.000 0.867 150 R HN 0.291 nan 8.270 nan 0.000 0.441 151 L N 0.948 122.176 121.223 0.010 0.000 1.955 151 L HA -0.223 4.117 4.340 0.000 0.000 0.213 151 L C 2.480 179.367 176.870 0.028 0.000 1.072 151 L CA 2.258 57.102 54.840 0.008 0.000 0.755 151 L CB -0.549 41.512 42.059 0.004 0.000 0.888 151 L HN 0.352 nan 8.230 nan 0.000 0.432 152 E N -0.428 119.804 120.200 0.054 0.000 2.208 152 E HA -0.359 3.991 4.350 0.000 0.000 0.202 152 E C 2.143 178.758 176.600 0.025 0.000 1.014 152 E CA 1.744 58.171 56.400 0.044 0.000 0.819 152 E CB -0.010 29.719 29.700 0.049 0.000 0.735 152 E HN 0.297 nan 8.360 nan 0.000 0.469 153 R N -0.456 120.056 120.500 0.021 0.000 2.080 153 R HA 0.015 4.355 4.340 0.000 0.000 0.222 153 R C 1.988 178.293 176.300 0.009 0.000 1.107 153 R CA 1.236 57.344 56.100 0.013 0.000 0.980 153 R CB -0.144 30.163 30.300 0.013 0.000 0.879 153 R HN 0.183 nan 8.270 nan 0.000 0.439 154 M N 0.179 119.784 119.600 0.008 0.000 2.435 154 M HA -0.063 4.418 4.480 0.000 0.000 0.262 154 M C 0.592 176.895 176.300 0.006 0.000 1.065 154 M CA 0.888 56.190 55.300 0.004 0.000 1.076 154 M CB -0.917 31.683 32.600 0.001 0.000 1.403 154 M HN 0.074 nan 8.290 nan 0.000 0.454 155 L N -0.479 120.750 121.223 0.009 0.000 2.945 155 L HA 0.121 4.462 4.340 0.000 0.000 0.171 155 L C 1.654 178.528 176.870 0.006 0.000 1.669 155 L CA 0.609 55.454 54.840 0.009 0.000 1.963 155 L CB -0.579 41.488 42.059 0.013 0.000 2.719 155 L HN 0.077 nan 8.230 nan 0.000 0.570 156 D N -0.244 120.159 120.400 0.006 0.000 6.235 156 D HA -0.341 4.299 4.640 0.000 0.000 0.293 156 D C 1.394 177.696 176.300 0.003 0.000 1.817 156 D CA 2.550 56.552 54.000 0.004 0.000 0.850 156 D CB -0.387 40.415 40.800 0.003 0.000 0.721 156 D HN 0.650 nan 8.370 nan 0.000 0.899 157 D N -1.088 119.314 120.400 0.004 0.000 2.158 157 D HA -0.141 4.499 4.640 0.000 0.000 0.197 157 D C 1.655 177.956 176.300 0.003 0.000 0.995 157 D CA 1.419 55.421 54.000 0.003 0.000 0.846 157 D CB -0.358 40.445 40.800 0.004 0.000 0.941 157 D HN 0.322 nan 8.370 nan 0.000 0.456 158 N N -0.232 118.470 118.700 0.003 0.000 2.135 158 N HA -0.111 4.630 4.740 0.000 0.000 0.186 158 N C 1.868 177.379 175.510 0.001 0.000 1.027 158 N CA 2.053 55.104 53.050 0.002 0.000 0.849 158 N CB -0.133 38.355 38.487 0.002 0.000 1.002 158 N HN 0.145 nan 8.380 nan 0.000 0.425 159 R N -0.450 120.051 120.500 0.002 0.000 2.276 159 R HA 0.349 4.689 4.340 0.000 0.000 0.203 159 R C 1.364 177.665 176.300 0.001 0.000 1.017 159 R CA 1.530 57.631 56.100 0.001 0.000 1.010 159 R CB -1.335 28.966 30.300 0.002 0.000 0.900 159 R HN 0.548 nan 8.270 nan 0.000 0.469 160 R N 0.000 120.501 120.500 0.001 0.000 2.786 160 R HA 0.000 4.340 4.340 0.000 0.000 0.208 160 R CA 0.000 56.101 56.100 0.001 0.000 0.921 160 R CB 0.000 30.300 30.300 0.001 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535