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 1mlk_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTFL 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 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 1 V N 1.636 121.544 119.914 -0.010 0.000 2.668 1 V HA 0.534 4.654 4.120 -0.001 0.000 0.304 1 V C -1.062 175.015 176.094 -0.029 0.000 1.071 1 V CA -0.575 61.730 62.300 0.008 0.000 0.894 1 V CB 2.066 33.901 31.823 0.020 0.000 1.008 1 V HN 0.690 nan 8.190 nan 0.000 0.425 2 L N 3.531 124.724 121.223 -0.049 0.000 2.399 2 L HA 0.603 4.942 4.340 -0.001 0.000 0.266 2 L C 0.863 177.695 176.870 -0.065 0.000 1.114 2 L CA 0.607 55.307 54.840 -0.233 0.000 0.804 2 L CB 1.818 43.379 42.059 -0.831 0.000 1.146 2 L HN 0.893 nan 8.230 nan 0.000 0.451 3 S N 0.336 115.984 115.700 -0.086 0.000 2.632 3 S HA 0.193 4.662 4.470 -0.001 0.000 0.267 3 S C 0.937 175.601 174.600 0.106 0.000 1.276 3 S CA -0.305 57.909 58.200 0.024 0.000 0.998 3 S CB 1.107 64.302 63.200 -0.007 0.000 0.953 3 S HN 0.640 nan 8.310 nan 0.000 0.547 4 E N 2.047 122.347 120.200 0.167 0.000 2.118 4 E HA -0.051 4.299 4.350 -0.001 0.000 0.195 4 E C 1.955 178.647 176.600 0.154 0.000 0.992 4 E CA 1.967 58.501 56.400 0.223 0.000 0.804 4 E CB -1.129 28.655 29.700 0.140 0.000 0.741 4 E HN 0.865 nan 8.360 nan 0.000 0.458 5 G N 0.229 109.071 108.800 0.070 0.000 2.440 5 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 5 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 5 G C 1.426 176.333 174.900 0.011 0.000 1.154 5 G CA 0.898 46.019 45.100 0.034 0.000 0.767 5 G HN 0.384 nan 8.290 nan 0.000 0.552 6 E N -0.436 119.731 120.200 -0.055 0.000 2.077 6 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 6 E C 2.202 178.707 176.600 -0.159 0.000 0.989 6 E CA 0.848 57.154 56.400 -0.158 0.000 0.800 6 E CB -0.221 29.307 29.700 -0.287 0.000 0.746 6 E HN 0.716 nan 8.360 nan 0.000 0.452 7 W N 1.529 122.835 121.300 0.009 0.000 2.374 7 W HA -0.150 4.510 4.660 -0.000 0.000 0.288 7 W C 2.452 178.988 176.519 0.030 0.000 1.218 7 W CA 0.626 57.979 57.345 0.012 0.000 1.245 7 W CB 0.040 29.504 29.460 0.008 0.000 1.126 7 W HN 0.120 nan 8.180 nan 0.000 0.545 8 Q N 0.199 120.143 119.800 0.240 0.000 2.050 8 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 8 Q C 2.218 178.320 176.000 0.170 0.000 0.980 8 Q CA 1.606 57.514 55.803 0.176 0.000 0.840 8 Q CB -0.753 28.047 28.738 0.104 0.000 0.898 8 Q HN 0.384 nan 8.270 nan 0.000 0.424 9 L N 0.066 121.358 121.223 0.116 0.000 2.127 9 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 9 L C 2.339 179.319 176.870 0.184 0.000 1.089 9 L CA 0.729 55.643 54.840 0.125 0.000 0.757 9 L CB -0.393 41.691 42.059 0.043 0.000 0.899 9 L HN 0.107 nan 8.230 nan 0.000 0.434 10 V N -0.129 119.883 119.914 0.163 0.000 2.379 10 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 10 V C 2.180 178.424 176.094 0.249 0.000 1.044 10 V CA 1.410 63.826 62.300 0.194 0.000 1.036 10 V CB -0.221 31.689 31.823 0.145 0.000 0.664 10 V HN 0.360 nan 8.190 nan 0.000 0.453 11 L N -0.702 120.674 121.223 0.255 0.000 2.478 11 L HA -0.055 4.285 4.340 -0.001 0.000 0.223 11 L C 2.397 179.409 176.870 0.236 0.000 1.140 11 L CA 0.840 55.823 54.840 0.239 0.000 0.842 11 L CB -0.606 41.567 42.059 0.191 0.000 0.953 11 L HN 0.443 nan 8.230 nan 0.000 0.452 12 H N -0.351 118.798 119.070 0.131 0.000 2.343 12 H HA -0.097 4.458 4.556 -0.001 0.000 0.303 12 H C 2.057 177.420 175.328 0.058 0.000 1.068 12 H CA 1.661 57.759 56.048 0.083 0.000 1.359 12 H CB 0.054 29.860 29.762 0.072 0.000 1.402 12 H HN 0.008 nan 8.280 nan 0.000 0.515 13 V N 0.439 120.369 119.914 0.027 0.000 2.667 13 V HA -0.126 3.994 4.120 -0.001 0.000 0.252 13 V C 1.989 177.983 176.094 -0.166 0.000 1.065 13 V CA 1.357 63.584 62.300 -0.122 0.000 1.083 13 V CB -0.561 31.331 31.823 0.117 0.000 0.692 13 V HN 0.666 nan 8.190 nan 0.000 0.468 14 W N 0.221 121.418 121.300 -0.172 0.000 2.425 14 W HA -0.100 4.560 4.660 -0.000 0.000 0.277 14 W C 2.199 178.582 176.519 -0.227 0.000 1.231 14 W CA 1.161 58.391 57.345 -0.193 0.000 1.248 14 W CB -0.079 29.325 29.460 -0.094 0.000 1.117 14 W HN 0.411 nan 8.180 nan 0.000 0.568 15 A N 0.580 123.346 122.820 -0.089 0.000 2.015 15 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 15 A C 1.906 179.317 177.584 -0.288 0.000 1.163 15 A CA 1.283 53.232 52.037 -0.147 0.000 0.646 15 A CB -0.417 18.530 19.000 -0.089 0.000 0.806 15 A HN 0.021 nan 8.150 nan 0.000 0.448 16 K N -0.284 119.866 120.400 -0.417 0.000 2.076 16 K HA 0.037 4.357 4.320 -0.001 0.000 0.204 16 K C 1.932 178.222 176.600 -0.516 0.000 1.051 16 K CA 1.100 57.121 56.287 -0.444 0.000 0.949 16 K CB -1.175 30.942 32.500 -0.638 0.000 0.726 16 K HN 0.301 nan 8.250 nan 0.000 0.443 17 V N 2.134 121.542 119.914 -0.843 0.000 2.332 17 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 17 V C 1.969 177.548 176.094 -0.859 0.000 1.055 17 V CA 1.783 63.342 62.300 -1.236 0.000 1.038 17 V CB -0.478 30.383 31.823 -1.604 0.000 0.651 17 V HN 0.398 nan 8.190 nan 0.000 0.450 18 E N -0.024 119.762 120.200 -0.689 0.000 2.401 18 E HA -0.127 4.223 4.350 -0.001 0.000 0.199 18 E C 2.168 178.633 176.600 -0.226 0.000 1.023 18 E CA 0.874 57.027 56.400 -0.410 0.000 0.859 18 E CB -0.233 29.294 29.700 -0.288 0.000 0.780 18 E HN 0.642 nan 8.360 nan 0.000 0.523 19 A N 1.246 123.953 122.820 -0.189 0.000 2.067 19 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 19 A C 0.991 178.551 177.584 -0.041 0.000 1.158 19 A CA 0.989 52.974 52.037 -0.085 0.000 0.661 19 A CB 0.282 19.254 19.000 -0.047 0.000 0.801 19 A HN 0.084 nan 8.150 nan 0.000 0.452 20 D N -1.202 119.190 120.400 -0.014 0.000 2.517 20 D HA 0.341 4.980 4.640 -0.001 0.000 0.263 20 D C 0.637 176.987 176.300 0.084 0.000 1.233 20 D CA -0.272 53.755 54.000 0.046 0.000 0.849 20 D CB 0.609 41.454 40.800 0.075 0.000 1.261 20 D HN -0.119 nan 8.370 nan 0.000 0.516 21 V N 1.905 121.798 119.914 -0.035 0.000 2.358 21 V HA -0.116 4.004 4.120 -0.001 0.000 0.246 21 V C 2.539 178.619 176.094 -0.022 0.000 1.047 21 V CA 2.080 64.335 62.300 -0.075 0.000 1.035 21 V CB -0.555 31.202 31.823 -0.111 0.000 0.658 21 V HN 0.570 nan 8.190 nan 0.000 0.452 22 A N 0.478 123.288 122.820 -0.016 0.000 1.969 22 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 22 A C 2.359 179.933 177.584 -0.017 0.000 1.169 22 A CA 1.794 53.824 52.037 -0.012 0.000 0.635 22 A CB -0.996 17.997 19.000 -0.012 0.000 0.810 22 A HN 0.530 nan 8.150 nan 0.000 0.445 23 G N -1.581 107.202 108.800 -0.029 0.000 2.403 23 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.216 23 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.216 23 G C 1.376 176.193 174.900 -0.139 0.000 1.154 23 G CA 1.120 46.164 45.100 -0.093 0.000 0.784 23 G HN 0.677 nan 8.290 nan 0.000 0.538 24 H N -0.030 118.984 119.070 -0.093 0.000 2.403 24 H HA 0.110 4.665 4.556 -0.001 0.000 0.298 24 H C 2.808 178.106 175.328 -0.050 0.000 1.059 24 H CA 1.101 57.092 56.048 -0.094 0.000 1.363 24 H CB -0.165 29.495 29.762 -0.170 0.000 1.410 24 H HN 0.326 nan 8.280 nan 0.000 0.528 25 G N 0.164 109.003 108.800 0.065 0.000 2.440 25 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 25 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 25 G C 1.509 176.476 174.900 0.111 0.000 1.154 25 G CA 0.732 45.898 45.100 0.111 0.000 0.767 25 G HN 0.381 nan 8.290 nan 0.000 0.552 26 Q N -0.036 119.776 119.800 0.021 0.000 1.993 26 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 26 Q C 2.407 178.380 176.000 -0.044 0.000 0.984 26 Q CA 1.555 57.342 55.803 -0.028 0.000 0.837 26 Q CB -0.141 28.565 28.738 -0.053 0.000 0.902 26 Q HN 0.314 nan 8.270 nan 0.000 0.423 27 D N 0.427 120.797 120.400 -0.050 0.000 2.133 27 D HA -0.198 4.442 4.640 -0.001 0.000 0.192 27 D C 1.769 178.055 176.300 -0.024 0.000 1.001 27 D CA 1.193 55.162 54.000 -0.051 0.000 0.844 27 D CB -0.249 40.505 40.800 -0.076 0.000 0.944 27 D HN 0.246 nan 8.370 nan 0.000 0.447 28 I N 0.156 120.744 120.570 0.031 0.000 2.179 28 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 28 I C 2.406 178.467 176.117 -0.094 0.000 1.088 28 I CA 0.723 62.058 61.300 0.060 0.000 1.357 28 I CB -0.139 37.998 38.000 0.229 0.000 1.051 28 I HN -0.001 nan 8.210 nan 0.000 0.409 29 L N 0.149 121.267 121.223 -0.173 0.000 2.083 29 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 29 L C 2.473 178.936 176.870 -0.679 0.000 1.083 29 L CA 1.422 55.917 54.840 -0.574 0.000 0.752 29 L CB -0.373 41.396 42.059 -0.483 0.000 0.899 29 L HN 0.239 nan 8.230 nan 0.000 0.433 30 I N -0.589 119.817 120.570 -0.273 0.000 2.315 30 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 30 I C 2.749 178.797 176.117 -0.115 0.000 1.117 30 I CA 0.746 61.978 61.300 -0.114 0.000 1.404 30 I CB -0.170 37.796 38.000 -0.057 0.000 1.071 30 I HN 0.203 nan 8.210 nan 0.000 0.419 31 R N 1.399 121.818 120.500 -0.135 0.000 2.096 31 R HA -0.187 4.153 4.340 -0.001 0.000 0.235 31 R C 2.108 178.336 176.300 -0.120 0.000 1.127 31 R CA 1.588 57.610 56.100 -0.130 0.000 0.968 31 R CB -0.766 29.478 30.300 -0.093 0.000 0.861 31 R HN 0.279 nan 8.270 nan 0.000 0.440 32 L N -0.361 120.763 121.223 -0.165 0.000 1.994 32 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 32 L C 1.755 178.633 176.870 0.013 0.000 1.071 32 L CA 1.790 56.572 54.840 -0.097 0.000 0.745 32 L CB -0.670 41.233 42.059 -0.260 0.000 0.892 32 L HN 0.128 nan 8.230 nan 0.000 0.431 33 F N 0.338 120.261 119.950 -0.045 0.000 2.186 33 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 33 F C 2.391 178.133 175.800 -0.096 0.000 1.090 33 F CA 1.161 59.121 58.000 -0.065 0.000 1.307 33 F CB -1.065 37.885 39.000 -0.084 0.000 1.019 33 F HN 0.122 nan 8.300 nan 0.000 0.489 34 K N -0.357 120.084 120.400 0.069 0.000 2.103 34 K HA -0.053 4.267 4.320 -0.001 0.000 0.204 34 K C 2.200 178.724 176.600 -0.127 0.000 1.052 34 K CA 1.405 57.671 56.287 -0.034 0.000 0.945 34 K CB -0.255 32.205 32.500 -0.068 0.000 0.722 34 K HN 0.071 nan 8.250 nan 0.000 0.443 35 S N -0.252 115.330 115.700 -0.197 0.000 2.377 35 S HA -0.012 4.457 4.470 -0.001 0.000 0.223 35 S C 0.409 174.562 174.600 -0.744 0.000 1.030 35 S CA 0.629 58.565 58.200 -0.441 0.000 0.970 35 S CB 0.037 62.954 63.200 -0.471 0.000 0.830 35 S HN 0.304 nan 8.310 nan 0.000 0.473 36 H N 0.220 119.179 119.070 -0.185 0.000 2.675 36 H HA 0.268 4.824 4.556 -0.001 0.000 0.258 36 H C -2.363 172.910 175.328 -0.093 0.000 1.271 36 H CA -1.719 54.175 56.048 -0.256 0.000 1.462 36 H CB 1.170 30.611 29.762 -0.534 0.000 1.467 36 H HN 0.150 nan 8.280 nan 0.000 0.501 37 P HA -0.152 nan 4.420 nan 0.000 0.221 37 P C 1.729 179.043 177.300 0.024 0.000 1.150 37 P CA 0.888 63.996 63.100 0.013 0.000 0.800 37 P CB 0.441 32.127 31.700 -0.024 0.000 0.787 38 E N 0.324 120.546 120.200 0.037 0.000 2.209 38 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 38 E C 1.375 178.003 176.600 0.047 0.000 0.993 38 E CA 2.110 58.551 56.400 0.069 0.000 0.819 38 E CB -1.683 28.102 29.700 0.142 0.000 0.745 38 E HN 0.315 nan 8.360 nan 0.000 0.477 39 T N -0.362 114.171 114.554 -0.036 0.000 2.915 39 T HA -0.106 4.243 4.350 -0.001 0.000 0.269 39 T C 1.937 176.786 174.700 0.248 0.000 1.071 39 T CA 0.936 63.021 62.100 -0.025 0.000 1.132 39 T CB -0.349 68.514 68.868 -0.008 0.000 0.878 39 T HN 0.143 nan 8.240 nan 0.000 0.479 40 L N 1.336 122.600 121.223 0.068 0.000 2.275 40 L HA 0.140 4.479 4.340 -0.001 0.000 0.215 40 L C 2.280 179.153 176.870 0.005 0.000 1.119 40 L CA 1.453 56.158 54.840 -0.225 0.000 0.790 40 L CB -0.743 40.973 42.059 -0.572 0.000 0.919 40 L HN 0.288 nan 8.230 nan 0.000 0.443 41 E N -0.788 119.441 120.200 0.049 0.000 2.204 41 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 41 E C 1.720 178.350 176.600 0.050 0.000 0.990 41 E CA 0.620 57.049 56.400 0.049 0.000 0.821 41 E CB 0.059 29.799 29.700 0.068 0.000 0.750 41 E HN 0.366 nan 8.360 nan 0.000 0.477 42 K N 0.104 120.555 120.400 0.084 0.000 2.283 42 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 42 K C 0.016 176.436 176.600 -0.301 0.000 1.048 42 K CA 0.551 56.787 56.287 -0.085 0.000 0.948 42 K CB -0.026 32.412 32.500 -0.102 0.000 0.742 42 K HN 0.077 nan 8.250 nan 0.000 0.458 43 F N 1.728 121.570 119.950 -0.181 0.000 2.368 43 F HA 0.100 4.626 4.527 -0.001 0.000 0.362 43 F C 1.058 176.640 175.800 -0.363 0.000 1.137 43 F CA -0.627 57.140 58.000 -0.388 0.000 1.161 43 F CB 0.890 39.520 39.000 -0.616 0.000 1.265 43 F HN -0.149 nan 8.300 nan 0.000 0.530 44 D N 1.469 121.761 120.400 -0.179 0.000 2.310 44 D HA -0.093 4.547 4.640 -0.001 0.000 0.212 44 D C 2.050 178.285 176.300 -0.109 0.000 0.965 44 D CA 1.124 55.058 54.000 -0.110 0.000 0.879 44 D CB 0.067 40.813 40.800 -0.090 0.000 0.921 44 D HN 0.479 nan 8.370 nan 0.000 0.510 45 R N -0.873 119.472 120.500 -0.259 0.000 2.161 45 R HA 0.049 4.389 4.340 -0.001 0.000 0.213 45 R C 0.931 177.242 176.300 0.019 0.000 1.055 45 R CA 0.682 56.683 56.100 -0.165 0.000 0.996 45 R CB 0.122 30.272 30.300 -0.249 0.000 0.901 45 R HN 0.199 nan 8.270 nan 0.000 0.456 46 F N -0.758 119.246 119.950 0.091 0.000 2.746 46 F HA 0.344 4.870 4.527 -0.001 0.000 0.313 46 F C 1.486 177.120 175.800 -0.277 0.000 1.095 46 F CA -1.075 56.853 58.000 -0.120 0.000 1.224 46 F CB -0.283 38.565 39.000 -0.253 0.000 1.060 46 F HN -0.273 nan 8.300 nan 0.000 0.584 47 K N 1.117 121.516 120.400 -0.002 0.000 2.169 47 K HA -0.316 4.004 4.320 -0.001 0.000 0.213 47 K C 2.207 178.766 176.600 -0.069 0.000 1.050 47 K CA 2.442 58.710 56.287 -0.032 0.000 0.935 47 K CB -0.529 31.993 32.500 0.037 0.000 0.722 47 K HN 0.533 nan 8.250 nan 0.000 0.468 48 H N 0.244 119.309 119.070 -0.009 0.000 2.491 48 H HA -0.031 4.524 4.556 -0.001 0.000 0.290 48 H C 0.605 175.925 175.328 -0.013 0.000 1.050 48 H CA 0.318 56.361 56.048 -0.008 0.000 1.309 48 H CB -0.965 28.799 29.762 0.004 0.000 1.392 48 H HN 0.100 nan 8.280 nan 0.000 0.554 49 L N 1.666 122.488 121.223 -0.669 0.000 2.578 49 L HA -0.051 4.289 4.340 -0.001 0.000 0.279 49 L C 1.306 178.069 176.870 -0.179 0.000 1.227 49 L CA 0.451 55.073 54.840 -0.363 0.000 0.900 49 L CB 0.499 42.353 42.059 -0.342 0.000 1.144 49 L HN 0.165 nan 8.230 nan 0.000 0.496 50 K N 0.543 120.883 120.400 -0.100 0.000 2.365 50 K HA 0.103 4.422 4.320 -0.001 0.000 0.195 50 K C 0.574 177.140 176.600 -0.057 0.000 1.079 50 K CA 0.478 56.727 56.287 -0.063 0.000 0.979 50 K CB 0.694 33.177 32.500 -0.028 0.000 0.929 50 K HN 0.856 nan 8.250 nan 0.000 0.523 51 T N -2.536 111.984 114.554 -0.056 0.000 2.888 51 T HA 0.205 4.555 4.350 -0.001 0.000 0.288 51 T C 0.778 175.450 174.700 -0.046 0.000 1.063 51 T CA -0.876 61.197 62.100 -0.044 0.000 1.010 51 T CB 2.124 70.972 68.868 -0.032 0.000 1.214 51 T HN 0.055 nan 8.240 nan 0.000 0.533 52 E N 0.032 120.210 120.200 -0.036 0.000 2.208 52 E HA -0.043 4.307 4.350 -0.001 0.000 0.193 52 E C 2.110 178.687 176.600 -0.038 0.000 0.988 52 E CA 0.982 57.362 56.400 -0.034 0.000 0.828 52 E CB -0.440 29.241 29.700 -0.032 0.000 0.763 52 E HN 0.737 nan 8.360 nan 0.000 0.478 53 A N 1.289 124.088 122.820 -0.035 0.000 1.930 53 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 53 A C 1.892 179.454 177.584 -0.036 0.000 1.175 53 A CA 1.368 53.385 52.037 -0.033 0.000 0.627 53 A CB -0.369 18.616 19.000 -0.026 0.000 0.815 53 A HN 0.310 nan 8.150 nan 0.000 0.443 54 E N -0.751 119.425 120.200 -0.040 0.000 2.150 54 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 54 E C 1.990 178.549 176.600 -0.068 0.000 0.985 54 E CA 1.126 57.499 56.400 -0.044 0.000 0.814 54 E CB -0.240 29.430 29.700 -0.049 0.000 0.752 54 E HN 0.659 nan 8.360 nan 0.000 0.466 55 M N 0.585 120.139 119.600 -0.078 0.000 2.132 55 M HA -0.138 4.341 4.480 -0.001 0.000 0.263 55 M C 2.088 178.334 176.300 -0.090 0.000 1.065 55 M CA 1.345 56.587 55.300 -0.097 0.000 1.122 55 M CB 0.014 32.584 32.600 -0.051 0.000 1.365 55 M HN -0.087 nan 8.290 nan 0.000 0.411 56 K N -0.121 120.241 120.400 -0.064 0.000 2.209 56 K HA -0.059 4.260 4.320 -0.001 0.000 0.204 56 K C 1.651 178.218 176.600 -0.055 0.000 1.048 56 K CA 1.293 57.545 56.287 -0.059 0.000 0.940 56 K CB -0.080 32.391 32.500 -0.048 0.000 0.729 56 K HN 0.286 nan 8.250 nan 0.000 0.451 57 A N 0.820 123.611 122.820 -0.049 0.000 2.275 57 A HA 0.034 4.354 4.320 -0.001 0.000 0.212 57 A C 0.868 178.432 177.584 -0.033 0.000 1.201 57 A CA -0.098 51.919 52.037 -0.034 0.000 0.843 57 A CB 0.252 19.239 19.000 -0.021 0.000 0.873 57 A HN 0.111 nan 8.150 nan 0.000 0.492 58 S N 0.456 116.120 115.700 -0.060 0.000 2.455 58 S HA 0.138 4.607 4.470 -0.001 0.000 0.278 58 S C 0.923 175.490 174.600 -0.055 0.000 1.216 58 S CA -0.423 57.743 58.200 -0.057 0.000 1.055 58 S CB 0.291 63.413 63.200 -0.130 0.000 0.939 58 S HN 0.420 nan 8.310 nan 0.000 0.494 59 E N 3.794 123.991 120.200 -0.005 0.000 2.106 59 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 59 E C 1.072 177.688 176.600 0.027 0.000 0.984 59 E CA 1.155 57.561 56.400 0.011 0.000 0.806 59 E CB -0.111 29.609 29.700 0.034 0.000 0.750 59 E HN 0.737 nan 8.360 nan 0.000 0.458 60 D N 0.942 121.379 120.400 0.061 0.000 2.104 60 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 60 D C 2.116 178.438 176.300 0.036 0.000 0.994 60 D CA 0.558 54.650 54.000 0.153 0.000 0.830 60 D CB -0.390 40.605 40.800 0.326 0.000 0.959 60 D HN 0.108 nan 8.370 nan 0.000 0.452 61 L N 0.584 121.594 121.223 -0.357 0.000 2.042 61 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 61 L C 2.182 178.939 176.870 -0.189 0.000 1.076 61 L CA 1.613 56.034 54.840 -0.699 0.000 0.749 61 L CB -0.093 41.525 42.059 -0.735 0.000 0.893 61 L HN -0.061 nan 8.230 nan 0.000 0.432 62 K N -0.211 120.132 120.400 -0.095 0.000 2.097 62 K HA -0.206 4.114 4.320 -0.001 0.000 0.205 62 K C 2.118 178.747 176.600 0.048 0.000 1.050 62 K CA 1.409 57.685 56.287 -0.018 0.000 0.938 62 K CB 0.021 32.509 32.500 -0.020 0.000 0.718 62 K HN 0.238 nan 8.250 nan 0.000 0.442 63 K N -0.765 119.686 120.400 0.084 0.000 2.057 63 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 63 K C 2.149 178.865 176.600 0.192 0.000 1.049 63 K CA 1.712 58.076 56.287 0.128 0.000 0.931 63 K CB -0.244 32.345 32.500 0.148 0.000 0.714 63 K HN 0.294 nan 8.250 nan 0.000 0.440 64 H N -0.024 119.163 119.070 0.195 0.000 2.389 64 H HA -0.011 4.544 4.556 -0.001 0.000 0.299 64 H C 1.917 177.445 175.328 0.334 0.000 1.081 64 H CA 1.768 57.996 56.048 0.301 0.000 1.345 64 H CB -0.390 29.636 29.762 0.439 0.000 1.393 64 H HN 0.222 nan 8.280 nan 0.000 0.520 65 G N -0.040 108.869 108.800 0.183 0.000 2.440 65 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 65 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 65 G C 1.820 176.759 174.900 0.065 0.000 1.154 65 G CA 1.203 46.446 45.100 0.237 0.000 0.767 65 G HN 0.387 nan 8.290 nan 0.000 0.552 66 V N 0.735 120.662 119.914 0.023 0.000 2.427 66 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 66 V C 3.140 179.212 176.094 -0.038 0.000 1.051 66 V CA 2.278 64.563 62.300 -0.025 0.000 1.048 66 V CB -0.730 31.097 31.823 0.007 0.000 0.666 66 V HN 0.382 nan 8.190 nan 0.000 0.456 67 T N 0.828 115.384 114.554 0.003 0.000 2.708 67 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 67 T C 1.654 176.360 174.700 0.010 0.000 1.037 67 T CA 2.170 64.286 62.100 0.027 0.000 1.146 67 T CB -0.346 68.580 68.868 0.096 0.000 0.865 67 T HN 0.672 nan 8.240 nan 0.000 0.435 68 F N 0.977 120.809 119.950 -0.198 0.000 2.293 68 F HA 0.181 4.707 4.527 -0.001 0.000 0.297 68 F C 1.812 177.606 175.800 -0.010 0.000 1.089 68 F CA 0.411 58.350 58.000 -0.101 0.000 1.377 68 F CB -0.621 38.287 39.000 -0.153 0.000 1.051 68 F HN -0.020 nan 8.300 nan 0.000 0.511 69 L N 0.976 121.642 121.223 -0.928 0.000 2.109 69 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 69 L C 2.415 179.160 176.870 -0.209 0.000 1.086 69 L CA 2.049 56.433 54.840 -0.761 0.000 0.760 69 L CB -1.237 40.466 42.059 -0.592 0.000 0.910 69 L HN 0.254 nan 8.230 nan 0.000 0.437 70 T N -0.564 113.911 114.554 -0.132 0.000 2.746 70 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 70 T C 1.902 176.591 174.700 -0.018 0.000 1.039 70 T CA 1.344 63.428 62.100 -0.026 0.000 1.142 70 T CB -0.371 68.489 68.868 -0.014 0.000 0.866 70 T HN 0.465 nan 8.240 nan 0.000 0.444 71 A N 1.225 124.027 122.820 -0.030 0.000 1.877 71 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 71 A C 2.240 179.768 177.584 -0.094 0.000 1.186 71 A CA 1.356 53.381 52.037 -0.020 0.000 0.620 71 A CB -0.845 18.177 19.000 0.037 0.000 0.822 71 A HN 0.415 nan 8.150 nan 0.000 0.443 72 L N 0.244 121.373 121.223 -0.157 0.000 2.042 72 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 72 L C 2.388 179.044 176.870 -0.358 0.000 1.076 72 L CA 2.390 57.047 54.840 -0.306 0.000 0.749 72 L CB -1.086 40.787 42.059 -0.310 0.000 0.893 72 L HN 0.304 nan 8.230 nan 0.000 0.432 73 G N -1.129 107.561 108.800 -0.183 0.000 2.442 73 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 73 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 73 G C 1.549 176.343 174.900 -0.176 0.000 1.141 73 G CA 0.746 45.732 45.100 -0.191 0.000 0.763 73 G HN 0.643 nan 8.290 nan 0.000 0.554 74 A N 0.058 122.821 122.820 -0.095 0.000 2.066 74 A HA 0.251 4.571 4.320 -0.001 0.000 0.218 74 A C 2.307 179.838 177.584 -0.089 0.000 1.157 74 A CA 0.755 52.752 52.037 -0.066 0.000 0.670 74 A CB -0.173 18.812 19.000 -0.025 0.000 0.804 74 A HN 0.393 nan 8.150 nan 0.000 0.453 75 I N -0.714 119.776 120.570 -0.135 0.000 2.400 75 I HA -0.130 4.039 4.170 -0.001 0.000 0.248 75 I C 2.178 178.231 176.117 -0.107 0.000 1.109 75 I CA 0.668 61.911 61.300 -0.095 0.000 1.425 75 I CB -0.143 37.761 38.000 -0.160 0.000 1.094 75 I HN 0.252 nan 8.210 nan 0.000 0.425 76 L N 0.485 121.568 121.223 -0.233 0.000 2.131 76 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 76 L C 2.326 179.051 176.870 -0.242 0.000 1.092 76 L CA 1.410 56.132 54.840 -0.196 0.000 0.759 76 L CB -0.501 41.300 42.059 -0.429 0.000 0.903 76 L HN 0.169 nan 8.230 nan 0.000 0.435 77 K N -0.323 119.942 120.400 -0.225 0.000 2.283 77 K HA -0.116 4.204 4.320 -0.001 0.000 0.202 77 K C 1.901 178.363 176.600 -0.231 0.000 1.048 77 K CA 0.611 56.786 56.287 -0.186 0.000 0.948 77 K CB 0.114 32.550 32.500 -0.106 0.000 0.742 77 K HN 0.040 nan 8.250 nan 0.000 0.458 78 K N 0.910 121.182 120.400 -0.213 0.000 2.362 78 K HA -0.044 4.276 4.320 -0.001 0.000 0.200 78 K C 0.180 176.560 176.600 -0.367 0.000 1.046 78 K CA 0.679 56.857 56.287 -0.182 0.000 0.952 78 K CB -0.008 32.458 32.500 -0.058 0.000 0.753 78 K HN 0.086 nan 8.250 nan 0.000 0.466 79 K N -0.814 119.090 120.400 -0.827 0.000 3.117 79 K HA -0.243 4.077 4.320 -0.001 0.000 0.269 79 K C 0.644 176.587 176.600 -1.095 0.000 1.098 79 K CA 0.297 55.499 56.287 -1.808 0.000 0.785 79 K CB -1.733 29.939 32.500 -1.379 0.000 1.242 79 K HN 0.472 nan 8.250 nan 0.000 0.491 80 G N -0.584 107.852 108.800 -0.606 0.000 2.259 80 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 80 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 80 G C -0.224 174.145 174.900 -0.886 0.000 1.001 80 G CA 0.128 44.921 45.100 -0.511 0.000 0.627 80 G HN 0.489 nan 8.290 nan 0.000 0.501 81 H N 1.507 120.349 119.070 -0.381 0.000 2.745 81 H HA 0.501 5.057 4.556 0.000 0.000 0.235 81 H C 1.073 176.295 175.328 -0.178 0.000 1.815 81 H CA 0.432 56.320 56.048 -0.267 0.000 1.321 81 H CB -0.500 29.157 29.762 -0.174 0.000 1.716 81 H HN 0.752 nan 8.280 nan 0.000 0.546 82 H N -0.417 118.655 119.070 0.003 0.000 2.575 82 H HA 0.190 4.745 4.556 -0.001 0.000 0.256 82 H C 0.099 175.446 175.328 0.032 0.000 1.162 82 H CA -0.245 55.813 56.048 0.017 0.000 0.969 82 H CB 0.463 30.235 29.762 0.017 0.000 1.796 82 H HN 0.277 nan 8.280 nan 0.000 0.607 83 E N 1.910 122.244 120.200 0.222 0.000 2.077 83 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 83 E C 2.383 179.057 176.600 0.123 0.000 0.989 83 E CA 1.495 58.003 56.400 0.180 0.000 0.800 83 E CB -0.091 29.666 29.700 0.096 0.000 0.746 83 E HN 0.610 nan 8.360 nan 0.000 0.452 84 A N 0.953 123.832 122.820 0.099 0.000 1.898 84 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 84 A C 1.981 179.609 177.584 0.074 0.000 1.181 84 A CA 1.534 53.614 52.037 0.072 0.000 0.620 84 A CB -0.458 18.575 19.000 0.055 0.000 0.819 84 A HN 0.122 nan 8.150 nan 0.000 0.442 85 E N -0.367 119.885 120.200 0.087 0.000 2.077 85 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 85 E C 1.776 178.417 176.600 0.069 0.000 0.989 85 E CA 0.935 57.379 56.400 0.073 0.000 0.800 85 E CB -0.315 29.428 29.700 0.072 0.000 0.746 85 E HN 0.444 nan 8.360 nan 0.000 0.452 86 L N 0.811 122.074 121.223 0.067 0.000 2.141 86 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 86 L C 1.841 178.738 176.870 0.046 0.000 1.094 86 L CA 1.539 56.400 54.840 0.035 0.000 0.763 86 L CB -0.207 41.844 42.059 -0.013 0.000 0.908 86 L HN 0.009 nan 8.230 nan 0.000 0.437 87 K N -0.226 120.208 120.400 0.058 0.000 2.001 87 K HA -0.168 4.152 4.320 -0.001 0.000 0.214 87 K C -0.438 176.204 176.600 0.070 0.000 1.050 87 K CA 1.996 58.319 56.287 0.060 0.000 0.934 87 K CB -1.300 31.233 32.500 0.055 0.000 0.718 87 K HN 0.326 nan 8.250 nan 0.000 0.443 88 P HA -0.140 nan 4.420 nan 0.000 0.221 88 P C 1.399 178.771 177.300 0.120 0.000 1.150 88 P CA 0.979 64.129 63.100 0.083 0.000 0.800 88 P CB 0.091 31.838 31.700 0.078 0.000 0.787 89 L N -0.022 121.272 121.223 0.118 0.000 2.109 89 L HA 0.076 4.416 4.340 -0.001 0.000 0.207 89 L C 2.453 179.426 176.870 0.171 0.000 1.086 89 L CA 1.747 56.669 54.840 0.136 0.000 0.760 89 L CB -1.236 40.859 42.059 0.060 0.000 0.910 89 L HN -0.110 nan 8.230 nan 0.000 0.437 90 A N -1.087 121.814 122.820 0.135 0.000 1.968 90 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 90 A C 2.284 180.022 177.584 0.256 0.000 1.169 90 A CA 1.559 53.733 52.037 0.228 0.000 0.638 90 A CB -0.582 18.504 19.000 0.144 0.000 0.812 90 A HN 0.635 nan 8.150 nan 0.000 0.446 91 Q N 0.383 120.271 119.800 0.147 0.000 2.046 91 Q HA -0.170 4.170 4.340 -0.001 0.000 0.200 91 Q C 2.291 178.297 176.000 0.010 0.000 0.975 91 Q CA 2.324 58.167 55.803 0.067 0.000 0.836 91 Q CB -0.204 28.557 28.738 0.038 0.000 0.896 91 Q HN 0.756 nan 8.270 nan 0.000 0.428 92 S N -0.884 114.850 115.700 0.057 0.000 2.402 92 S HA -0.154 4.316 4.470 -0.001 0.000 0.229 92 S C 1.420 175.882 174.600 -0.231 0.000 1.021 92 S CA 1.184 59.309 58.200 -0.126 0.000 0.974 92 S CB -0.407 62.767 63.200 -0.042 0.000 0.800 92 S HN 0.508 nan 8.310 nan 0.000 0.484 93 H N 1.311 120.393 119.070 0.020 0.000 2.512 93 H HA 0.490 5.046 4.556 -0.001 0.000 0.279 93 H C 2.266 177.479 175.328 -0.191 0.000 0.999 93 H CA 0.756 56.877 56.048 0.121 0.000 1.283 93 H CB -0.368 29.605 29.762 0.352 0.000 1.421 93 H HN 0.588 nan 8.280 nan 0.000 0.554 94 A N -0.586 122.104 122.820 -0.216 0.000 2.030 94 A HA 0.004 4.323 4.320 -0.001 0.000 0.215 94 A C 1.985 179.090 177.584 -0.798 0.000 1.164 94 A CA 1.428 52.960 52.037 -0.843 0.000 0.697 94 A CB -0.065 18.601 19.000 -0.557 0.000 0.827 94 A HN 0.361 nan 8.150 nan 0.000 0.457 95 T N -1.326 112.961 114.554 -0.445 0.000 3.046 95 T HA 0.095 4.445 4.350 -0.001 0.000 0.242 95 T C 1.922 176.421 174.700 -0.337 0.000 1.018 95 T CA 1.091 62.982 62.100 -0.349 0.000 1.131 95 T CB 0.152 68.892 68.868 -0.213 0.000 0.904 95 T HN 0.423 nan 8.240 nan 0.000 0.459 96 K N 0.142 120.302 120.400 -0.399 0.000 2.063 96 K HA -0.006 4.314 4.320 -0.001 0.000 0.204 96 K C 2.179 178.555 176.600 -0.374 0.000 1.039 96 K CA 0.653 56.690 56.287 -0.418 0.000 0.957 96 K CB 0.074 32.236 32.500 -0.563 0.000 0.764 96 K HN 0.283 nan 8.250 nan 0.000 0.447 97 H N 0.531 119.425 119.070 -0.293 0.000 2.448 97 H HA 0.112 4.667 4.556 -0.001 0.000 0.292 97 H C 0.057 175.213 175.328 -0.287 0.000 1.035 97 H CA 0.695 56.552 56.048 -0.318 0.000 1.349 97 H CB 0.192 29.688 29.762 -0.443 0.000 1.425 97 H HN 0.026 nan 8.280 nan 0.000 0.539 98 K N 0.521 120.762 120.400 -0.266 0.000 3.851 98 K HA -0.097 4.223 4.320 -0.001 0.000 0.284 98 K C -1.277 175.251 176.600 -0.121 0.000 1.048 98 K CA 0.132 56.203 56.287 -0.361 0.000 0.862 98 K CB -1.494 30.861 32.500 -0.241 0.000 1.439 98 K HN 0.202 nan 8.250 nan 0.000 0.446 99 I N 2.309 122.874 120.570 -0.008 0.000 2.307 99 I HA 0.246 4.416 4.170 -0.001 0.000 0.289 99 I C -1.722 174.542 176.117 0.245 0.000 1.021 99 I CA -2.724 58.666 61.300 0.149 0.000 1.224 99 I CB 0.596 38.795 38.000 0.330 0.000 1.376 99 I HN 0.081 nan 8.210 nan 0.000 0.470 100 P HA 0.104 nan 4.420 nan 0.000 0.269 100 P C 1.221 178.527 177.300 0.010 0.000 1.215 100 P CA -0.313 62.752 63.100 -0.058 0.000 0.780 100 P CB 1.377 32.854 31.700 -0.372 0.000 0.898 101 I N 1.621 122.212 120.570 0.035 0.000 2.194 101 I HA -0.244 3.925 4.170 -0.001 0.000 0.246 101 I C 2.257 178.304 176.117 -0.117 0.000 1.093 101 I CA 1.854 63.138 61.300 -0.027 0.000 1.355 101 I CB -1.470 36.489 38.000 -0.069 0.000 1.046 101 I HN 0.467 nan 8.210 nan 0.000 0.413 102 K N 0.400 120.675 120.400 -0.208 0.000 2.160 102 K HA -0.225 4.094 4.320 -0.001 0.000 0.206 102 K C 2.121 178.355 176.600 -0.609 0.000 1.047 102 K CA 1.485 57.536 56.287 -0.394 0.000 0.930 102 K CB -0.247 32.034 32.500 -0.365 0.000 0.720 102 K HN 0.167 nan 8.250 nan 0.000 0.450 103 Y N 0.427 120.460 120.300 -0.445 0.000 2.263 103 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 103 Y C 1.818 177.662 175.900 -0.094 0.000 1.130 103 Y CA 0.695 58.633 58.100 -0.270 0.000 1.179 103 Y CB -0.473 38.018 38.460 0.051 0.000 0.998 103 Y HN 0.001 nan 8.280 nan 0.000 0.532 104 L N -0.435 120.862 121.223 0.124 0.000 2.131 104 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 104 L C 2.120 179.049 176.870 0.098 0.000 1.092 104 L CA 1.316 56.245 54.840 0.148 0.000 0.759 104 L CB -0.502 41.622 42.059 0.108 0.000 0.903 104 L HN 0.195 nan 8.230 nan 0.000 0.435 105 E N -0.221 119.965 120.200 -0.023 0.000 2.072 105 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 105 E C 2.170 178.842 176.600 0.120 0.000 0.985 105 E CA 0.990 57.397 56.400 0.011 0.000 0.801 105 E CB -0.056 29.602 29.700 -0.070 0.000 0.750 105 E HN 0.309 nan 8.360 nan 0.000 0.452 106 F N 0.799 120.752 119.950 0.005 0.000 2.102 106 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 106 F C 2.287 178.096 175.800 0.015 0.000 1.105 106 F CA 0.612 58.540 58.000 -0.120 0.000 1.239 106 F CB -0.759 38.014 39.000 -0.380 0.000 0.991 106 F HN 0.024 nan 8.300 nan 0.000 0.474 107 I N -0.915 119.802 120.570 0.245 0.000 2.676 107 I HA -0.232 3.938 4.170 -0.001 0.000 0.259 107 I C 2.105 178.346 176.117 0.207 0.000 1.194 107 I CA 0.771 62.182 61.300 0.185 0.000 1.473 107 I CB -0.183 37.899 38.000 0.136 0.000 1.096 107 I HN -0.011 nan 8.210 nan 0.000 0.443 108 S N 0.244 116.070 115.700 0.211 0.000 2.402 108 S HA -0.223 4.247 4.470 -0.001 0.000 0.229 108 S C 1.824 176.545 174.600 0.203 0.000 1.021 108 S CA 1.373 59.696 58.200 0.204 0.000 0.974 108 S CB -0.200 63.109 63.200 0.183 0.000 0.800 108 S HN 0.565 nan 8.310 nan 0.000 0.484 109 E N 1.164 121.489 120.200 0.210 0.000 2.208 109 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 109 E C 1.968 178.702 176.600 0.223 0.000 0.988 109 E CA 0.801 57.328 56.400 0.212 0.000 0.828 109 E CB -0.149 29.689 29.700 0.230 0.000 0.763 109 E HN 0.479 nan 8.360 nan 0.000 0.478 110 A N 0.984 123.929 122.820 0.209 0.000 1.898 110 A HA -0.051 4.269 4.320 -0.001 0.000 0.214 110 A C 2.091 179.798 177.584 0.205 0.000 1.183 110 A CA 0.736 52.886 52.037 0.187 0.000 0.622 110 A CB -0.418 18.653 19.000 0.118 0.000 0.824 110 A HN 0.284 nan 8.150 nan 0.000 0.444 111 I N -0.210 120.486 120.570 0.211 0.000 2.226 111 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 111 I C 2.209 178.419 176.117 0.155 0.000 1.100 111 I CA 1.347 62.772 61.300 0.207 0.000 1.374 111 I CB -0.244 37.902 38.000 0.243 0.000 1.057 111 I HN 0.283 nan 8.210 nan 0.000 0.413 112 I N -0.251 120.434 120.570 0.191 0.000 2.394 112 I HA -0.306 3.864 4.170 -0.001 0.000 0.251 112 I C 2.564 178.769 176.117 0.146 0.000 1.136 112 I CA 1.307 62.733 61.300 0.211 0.000 1.425 112 I CB -0.439 37.730 38.000 0.281 0.000 1.079 112 I HN 0.305 nan 8.210 nan 0.000 0.425 113 H N 0.338 119.479 119.070 0.118 0.000 2.357 113 H HA -0.105 4.451 4.556 -0.001 0.000 0.301 113 H C 2.152 177.537 175.328 0.095 0.000 1.082 113 H CA 1.753 57.865 56.048 0.107 0.000 1.342 113 H CB 0.092 29.899 29.762 0.076 0.000 1.389 113 H HN 0.017 nan 8.280 nan 0.000 0.511 114 V N 0.230 120.205 119.914 0.101 0.000 2.307 114 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 114 V C 2.348 178.411 176.094 -0.052 0.000 1.045 114 V CA 1.320 63.654 62.300 0.058 0.000 1.024 114 V CB -0.532 31.356 31.823 0.109 0.000 0.651 114 V HN 0.329 nan 8.190 nan 0.000 0.449 115 L N -0.206 120.944 121.223 -0.122 0.000 2.042 115 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 115 L C 2.434 179.106 176.870 -0.330 0.000 1.076 115 L CA 2.213 56.875 54.840 -0.297 0.000 0.749 115 L CB -1.459 40.066 42.059 -0.891 0.000 0.893 115 L HN 0.514 nan 8.230 nan 0.000 0.432 116 H N -0.912 117.940 119.070 -0.363 0.000 2.352 116 H HA -0.131 4.425 4.556 0.000 0.000 0.299 116 H C 2.291 177.568 175.328 -0.085 0.000 1.097 116 H CA 1.975 58.009 56.048 -0.023 0.000 1.311 116 H CB 0.169 29.980 29.762 0.082 0.000 1.377 116 H HN 0.255 nan 8.280 nan 0.000 0.504 117 S N 0.110 115.722 115.700 -0.147 0.000 2.348 117 S HA -0.085 4.385 4.470 -0.001 0.000 0.221 117 S C 2.105 176.566 174.600 -0.232 0.000 1.033 117 S CA 1.201 59.283 58.200 -0.196 0.000 1.010 117 S CB -0.074 63.047 63.200 -0.131 0.000 0.891 117 S HN 0.441 nan 8.310 nan 0.000 0.442 118 R N 0.131 120.458 120.500 -0.288 0.000 2.153 118 R HA 0.070 4.410 4.340 -0.001 0.000 0.218 118 R C 0.244 176.153 176.300 -0.652 0.000 1.072 118 R CA 0.824 56.623 56.100 -0.502 0.000 0.990 118 R CB -0.009 29.874 30.300 -0.695 0.000 0.889 118 R HN 0.474 nan 8.270 nan 0.000 0.452 119 H N -0.424 118.592 119.070 -0.089 0.000 2.591 119 H HA 0.185 4.740 4.556 -0.001 0.000 0.241 119 H C -1.814 173.519 175.328 0.009 0.000 1.292 119 H CA -1.772 54.250 56.048 -0.042 0.000 1.022 119 H CB 0.889 30.619 29.762 -0.053 0.000 1.875 119 H HN 0.079 nan 8.280 nan 0.000 0.570 120 P HA -0.173 nan 4.420 nan 0.000 0.216 120 P C 1.876 179.231 177.300 0.092 0.000 1.154 120 P CA 1.591 64.687 63.100 -0.007 0.000 0.865 120 P CB -0.064 31.568 31.700 -0.114 0.000 0.789 121 G N -0.270 108.582 108.800 0.088 0.000 2.422 121 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 121 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 121 G C 1.419 176.409 174.900 0.150 0.000 1.146 121 G CA 0.547 45.707 45.100 0.100 0.000 0.769 121 G HN 0.273 nan 8.290 nan 0.000 0.547 122 N N -0.676 118.146 118.700 0.204 0.000 2.251 122 N HA 0.158 4.898 4.740 -0.001 0.000 0.217 122 N C -0.782 174.932 175.510 0.339 0.000 1.124 122 N CA -0.181 53.021 53.050 0.253 0.000 0.843 122 N CB 0.531 39.128 38.487 0.184 0.000 1.024 122 N HN 0.238 nan 8.380 nan 0.000 0.501 123 F N 0.517 120.532 119.950 0.109 0.000 2.566 123 F HA 0.426 4.952 4.527 -0.001 0.000 0.352 123 F C 0.861 176.733 175.800 0.121 0.000 1.534 123 F CA -0.926 57.146 58.000 0.120 0.000 1.097 123 F CB 0.091 39.180 39.000 0.148 0.000 1.488 123 F HN -0.164 nan 8.300 nan 0.000 0.562 124 G N 0.488 109.311 108.800 0.038 0.000 2.570 124 G HA2 0.357 4.316 3.960 -0.001 0.000 0.276 124 G HA3 0.357 4.316 3.960 -0.001 0.000 0.276 124 G C 1.102 175.930 174.900 -0.121 0.000 1.346 124 G CA 0.021 45.121 45.100 0.001 0.000 1.034 124 G HN 0.505 nan 8.290 nan 0.000 0.512 125 A N -0.730 122.045 122.820 -0.074 0.000 1.908 125 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 125 A C 2.021 179.519 177.584 -0.144 0.000 1.181 125 A CA 2.307 54.281 52.037 -0.105 0.000 0.627 125 A CB -0.496 18.471 19.000 -0.055 0.000 0.818 125 A HN 0.515 nan 8.150 nan 0.000 0.445 126 D N -0.091 120.243 120.400 -0.110 0.000 2.117 126 D HA 0.000 4.640 4.640 -0.001 0.000 0.198 126 D C 2.227 178.437 176.300 -0.151 0.000 0.982 126 D CA 1.478 55.414 54.000 -0.108 0.000 0.828 126 D CB -0.459 40.300 40.800 -0.069 0.000 0.967 126 D HN 0.414 nan 8.370 nan 0.000 0.464 127 A N 0.673 123.387 122.820 -0.176 0.000 1.972 127 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 127 A C 2.119 179.427 177.584 -0.460 0.000 1.169 127 A CA 1.670 53.585 52.037 -0.203 0.000 0.635 127 A CB -0.598 18.349 19.000 -0.088 0.000 0.810 127 A HN 0.252 nan 8.150 nan 0.000 0.446 128 Q N -0.619 118.731 119.800 -0.750 0.000 2.083 128 Q HA -0.064 4.276 4.340 -0.001 0.000 0.198 128 Q C 2.053 177.883 176.000 -0.284 0.000 0.969 128 Q CA 1.452 56.763 55.803 -0.820 0.000 0.838 128 Q CB -0.530 27.800 28.738 -0.681 0.000 0.900 128 Q HN 0.544 nan 8.270 nan 0.000 0.436 129 G N 0.357 109.029 108.800 -0.212 0.000 2.442 129 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 129 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 129 G C 1.414 176.239 174.900 -0.124 0.000 1.141 129 G CA 0.929 45.952 45.100 -0.128 0.000 0.763 129 G HN 0.499 nan 8.290 nan 0.000 0.554 130 A N 0.295 123.029 122.820 -0.143 0.000 1.855 130 A HA 0.047 4.367 4.320 -0.001 0.000 0.215 130 A C 2.319 179.824 177.584 -0.132 0.000 1.191 130 A CA 2.230 54.172 52.037 -0.158 0.000 0.613 130 A CB -0.431 18.483 19.000 -0.143 0.000 0.829 130 A HN 0.364 nan 8.150 nan 0.000 0.442 131 M N 0.815 120.391 119.600 -0.040 0.000 2.106 131 M HA -0.194 4.285 4.480 -0.001 0.000 0.259 131 M C 1.680 178.009 176.300 0.048 0.000 1.068 131 M CA 2.331 57.673 55.300 0.071 0.000 1.100 131 M CB -0.949 31.842 32.600 0.318 0.000 1.351 131 M HN 0.550 nan 8.290 nan 0.000 0.404 132 N N -0.161 118.557 118.700 0.031 0.000 2.166 132 N HA -0.196 4.544 4.740 -0.001 0.000 0.186 132 N C 1.701 177.208 175.510 -0.005 0.000 1.019 132 N CA 1.750 54.821 53.050 0.035 0.000 0.856 132 N CB -0.208 38.290 38.487 0.019 0.000 0.993 132 N HN 0.497 nan 8.380 nan 0.000 0.426 133 K N -0.498 119.863 120.400 -0.066 0.000 2.057 133 K HA 0.004 4.324 4.320 -0.001 0.000 0.206 133 K C 1.839 178.373 176.600 -0.109 0.000 1.050 133 K CA 1.157 57.384 56.287 -0.099 0.000 0.935 133 K CB -0.235 32.163 32.500 -0.169 0.000 0.715 133 K HN 0.277 nan 8.250 nan 0.000 0.439 134 A N 0.763 123.487 122.820 -0.159 0.000 1.969 134 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 134 A C 1.990 179.609 177.584 0.060 0.000 1.169 134 A CA 1.127 53.089 52.037 -0.126 0.000 0.635 134 A CB -0.416 18.484 19.000 -0.165 0.000 0.810 134 A HN 0.270 nan 8.150 nan 0.000 0.445 135 L N -1.010 120.253 121.223 0.068 0.000 2.179 135 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 135 L C 2.472 179.443 176.870 0.168 0.000 1.096 135 L CA 1.009 55.942 54.840 0.155 0.000 0.779 135 L CB -0.454 41.688 42.059 0.137 0.000 0.922 135 L HN 0.436 nan 8.230 nan 0.000 0.443 136 E N 0.124 120.374 120.200 0.084 0.000 2.106 136 E HA -0.247 4.103 4.350 -0.001 0.000 0.192 136 E C 2.087 178.714 176.600 0.045 0.000 0.984 136 E CA 0.994 57.423 56.400 0.048 0.000 0.806 136 E CB -0.066 29.643 29.700 0.016 0.000 0.750 136 E HN 0.256 nan 8.360 nan 0.000 0.458 137 L N 0.600 121.867 121.223 0.073 0.000 2.017 137 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 137 L C 2.141 179.095 176.870 0.140 0.000 1.073 137 L CA 1.525 56.428 54.840 0.106 0.000 0.745 137 L CB -0.587 41.561 42.059 0.148 0.000 0.894 137 L HN 0.064 nan 8.230 nan 0.000 0.432 138 F N 0.639 120.605 119.950 0.027 0.000 2.095 138 F HA -0.239 4.289 4.527 0.001 0.000 0.298 138 F C 2.514 178.253 175.800 -0.102 0.000 1.104 138 F CA 1.874 59.830 58.000 -0.074 0.000 1.232 138 F CB -0.357 38.598 39.000 -0.075 0.000 0.987 138 F HN 0.049 nan 8.300 nan 0.000 0.475 139 R N 0.316 120.666 120.500 -0.250 0.000 2.081 139 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 139 R C 2.380 178.492 176.300 -0.313 0.000 1.131 139 R CA 1.641 57.517 56.100 -0.372 0.000 0.960 139 R CB -0.591 29.625 30.300 -0.140 0.000 0.856 139 R HN 0.320 nan 8.270 nan 0.000 0.436 140 K N 0.972 121.271 120.400 -0.167 0.000 2.097 140 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 140 K C 1.108 177.623 176.600 -0.142 0.000 1.049 140 K CA 1.985 58.197 56.287 -0.125 0.000 0.933 140 K CB 0.052 32.519 32.500 -0.055 0.000 0.717 140 K HN -0.001 nan 8.250 nan 0.000 0.442 141 D N 0.611 120.925 120.400 -0.144 0.000 2.149 141 D HA -0.074 4.565 4.640 -0.001 0.000 0.201 141 D C 1.855 178.013 176.300 -0.237 0.000 0.972 141 D CA 0.650 54.583 54.000 -0.112 0.000 0.835 141 D CB 0.067 40.882 40.800 0.024 0.000 0.966 141 D HN 0.178 nan 8.370 nan 0.000 0.476 142 I N 0.918 121.213 120.570 -0.459 0.000 2.315 142 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 142 I C 2.244 178.015 176.117 -0.578 0.000 1.117 142 I CA 0.653 61.601 61.300 -0.588 0.000 1.404 142 I CB -0.755 36.693 38.000 -0.919 0.000 1.071 142 I HN -0.094 nan 8.210 nan 0.000 0.419 143 A N 0.735 123.280 122.820 -0.460 0.000 1.933 143 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 143 A C 2.537 180.053 177.584 -0.114 0.000 1.175 143 A CA 1.721 53.579 52.037 -0.298 0.000 0.628 143 A CB -0.553 18.332 19.000 -0.191 0.000 0.814 143 A HN 0.418 nan 8.150 nan 0.000 0.444 144 A N -0.560 122.198 122.820 -0.103 0.000 1.930 144 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 144 A C 2.058 179.644 177.584 0.004 0.000 1.175 144 A CA 1.692 53.708 52.037 -0.035 0.000 0.627 144 A CB -0.283 18.697 19.000 -0.033 0.000 0.815 144 A HN 0.280 nan 8.150 nan 0.000 0.443 145 K N -0.724 119.668 120.400 -0.013 0.000 2.097 145 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 145 K C 1.780 178.481 176.600 0.168 0.000 1.050 145 K CA 1.076 57.393 56.287 0.050 0.000 0.938 145 K CB -0.712 31.802 32.500 0.023 0.000 0.718 145 K HN 0.577 nan 8.250 nan 0.000 0.442 146 Y N 1.563 121.871 120.300 0.013 0.000 2.165 146 Y HA -0.210 4.339 4.550 -0.002 0.000 0.286 146 Y C 2.079 178.005 175.900 0.044 0.000 1.155 146 Y CA 1.188 59.331 58.100 0.072 0.000 1.164 146 Y CB -0.521 37.986 38.460 0.077 0.000 0.978 146 Y HN -0.006 nan 8.280 nan 0.000 0.513 147 K N 0.297 120.795 120.400 0.163 0.000 2.097 147 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 147 K C 1.946 178.583 176.600 0.060 0.000 1.049 147 K CA 1.445 57.775 56.287 0.072 0.000 0.933 147 K CB -0.308 32.211 32.500 0.032 0.000 0.717 147 K HN 0.380 nan 8.250 nan 0.000 0.442 148 E N 0.018 120.258 120.200 0.066 0.000 2.150 148 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 148 E C 1.406 178.038 176.600 0.052 0.000 0.985 148 E CA 0.696 57.125 56.400 0.049 0.000 0.814 148 E CB -0.000 29.727 29.700 0.045 0.000 0.752 148 E HN 0.202 nan 8.360 nan 0.000 0.466 149 L N -0.694 120.575 121.223 0.078 0.000 2.554 149 L HA 0.135 4.475 4.340 -0.001 0.000 0.226 149 L C 1.329 178.227 176.870 0.048 0.000 1.137 149 L CA 0.414 55.292 54.840 0.062 0.000 0.863 149 L CB 0.158 42.264 42.059 0.079 0.000 0.985 149 L HN 0.298 nan 8.230 nan 0.000 0.451 150 G N -0.957 107.878 108.800 0.057 0.000 2.141 150 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.231 150 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.231 150 G C -0.136 174.812 174.900 0.080 0.000 0.984 150 G CA -0.140 44.986 45.100 0.045 0.000 0.660 150 G HN 0.240 nan 8.290 nan 0.000 0.525 151 Y N 0.042 120.288 120.300 -0.089 0.000 2.534 151 Y HA 0.575 5.127 4.550 0.003 0.000 0.329 151 Y C 1.501 177.331 175.900 -0.117 0.000 1.154 151 Y CA 0.058 58.061 58.100 -0.161 0.000 1.192 151 Y CB 1.101 39.357 38.460 -0.340 0.000 1.275 151 Y HN 0.326 nan 8.280 nan 0.000 0.491 152 Q N 1.710 120.936 119.800 -0.957 0.000 1.813 152 Q HA -0.343 3.996 4.340 -0.001 0.000 0.168 152 Q C 0.530 176.316 176.000 -0.358 0.000 2.885 152 Q CA 2.434 57.698 55.803 -0.899 0.000 0.428 152 Q CB -1.257 26.753 28.738 -1.214 0.000 0.435 152 Q HN 1.565 nan 8.270 nan 0.000 0.422 153 G N 0.000 108.662 108.800 -0.230 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925