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 2r9u_1_C DATA FIRST_RESID 17 DATA SEQUENCE HHSAGcPSQc ScDQTLVNcQ NIRLASVPAG IPTDKQRLWL NNNQITKLEP DATA SEQUENCE GVFDHLVNLQ QLYFNSNKLT AIPTGVFDKL TQLTQLDLND NHLKSIPRGA DATA SEQUENCE FDNLKSLTHI YLYNNPWDcE cRDIMYLRNW VADHTSIVMR WDGKAVNDPD DATA SEQUENCE SAKcAGTNTP VRAVTEASTS PSKc 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 17 H HA 0.000 nan 4.556 nan 0.000 0.296 17 H C 0.000 175.364 175.328 0.060 0.000 0.993 17 H CA 0.000 56.075 56.048 0.045 0.000 1.023 17 H CB 0.000 29.782 29.762 0.033 0.000 1.292 18 H N 1.690 120.660 119.070 -0.167 0.000 2.803 18 H HA 0.384 4.940 4.556 0.000 0.000 0.330 18 H C -0.799 174.369 175.328 -0.266 0.000 1.057 18 H CA 0.580 56.516 56.048 -0.187 0.000 1.458 18 H CB 0.798 30.523 29.762 -0.062 0.000 1.470 18 H HN 0.549 nan 8.280 nan 0.000 0.560 19 S N 1.962 117.186 115.700 -0.794 0.000 2.671 19 S HA 0.603 5.073 4.470 0.000 0.000 0.299 19 S C -0.565 173.693 174.600 -0.570 0.000 1.116 19 S CA -0.432 57.449 58.200 -0.532 0.000 0.912 19 S CB 1.780 64.760 63.200 -0.366 0.000 1.130 19 S HN 0.869 nan 8.310 nan 0.000 0.501 20 A N 0.572 123.237 122.820 -0.257 0.000 2.366 20 A HA 0.577 4.897 4.320 0.000 0.000 0.249 20 A C 1.443 178.957 177.584 -0.117 0.000 1.084 20 A CA 0.109 52.062 52.037 -0.140 0.000 0.794 20 A CB -0.505 18.460 19.000 -0.058 0.000 1.034 20 A HN 0.973 nan 8.150 nan 0.000 0.491 21 G N -0.405 108.361 108.800 -0.056 0.000 2.408 21 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 21 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 21 G C 0.952 175.838 174.900 -0.024 0.000 1.150 21 G CA 0.973 46.054 45.100 -0.032 0.000 0.776 21 G HN 0.994 nan 8.290 nan 0.000 0.542 22 c N 2.339 120.926 118.600 -0.021 0.000 1.703 22 c HA 0.064 4.634 4.570 0.000 0.000 0.427 22 c C -1.512 172.571 174.090 -0.013 0.000 1.521 22 c CA -1.416 54.904 56.329 -0.016 0.000 1.551 22 c CB -0.202 42.294 42.510 -0.024 0.000 2.825 22 c HN 0.284 nan 8.230 nan 0.000 0.568 23 P HA 0.075 nan 4.420 nan 0.000 0.265 23 P C 0.587 177.885 177.300 -0.003 0.000 1.193 23 P CA 0.429 63.532 63.100 0.005 0.000 0.765 23 P CB 0.582 32.294 31.700 0.021 0.000 0.823 24 S N 2.191 117.887 115.700 -0.006 0.000 2.423 24 S HA -0.217 4.253 4.470 0.000 0.000 0.231 24 S C 1.516 176.114 174.600 -0.003 0.000 1.014 24 S CA 0.907 59.102 58.200 -0.008 0.000 0.965 24 S CB -0.768 62.426 63.200 -0.010 0.000 0.785 24 S HN 0.469 nan 8.310 nan 0.000 0.495 25 Q N 0.162 119.963 119.800 0.002 0.000 2.224 25 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 25 Q C 0.737 176.741 176.000 0.006 0.000 0.970 25 Q CA 0.736 56.542 55.803 0.004 0.000 0.865 25 Q CB -0.336 28.407 28.738 0.008 0.000 0.922 25 Q HN 0.588 nan 8.270 nan 0.000 0.445 26 c N 0.064 118.667 118.600 0.006 0.000 2.352 26 c HA 0.573 5.143 4.570 0.000 0.000 0.387 26 c C 0.604 174.688 174.090 -0.009 0.000 1.294 26 c CA -0.950 55.381 56.329 0.004 0.000 2.137 26 c CB 1.280 43.797 42.510 0.011 0.000 2.146 26 c HN 0.372 nan 8.230 nan 0.000 0.559 27 S N -0.687 115.000 115.700 -0.021 0.000 2.542 27 S HA 0.738 5.208 4.470 0.000 0.000 0.293 27 S C -1.211 173.349 174.600 -0.066 0.000 1.089 27 S CA -0.557 57.620 58.200 -0.038 0.000 0.961 27 S CB 0.922 64.100 63.200 -0.037 0.000 1.062 27 S HN 0.797 nan 8.310 nan 0.000 0.483 28 c N 2.192 120.753 118.600 -0.064 0.000 2.498 28 c HA 0.777 5.347 4.570 0.000 0.000 0.316 28 c C -0.008 174.033 174.090 -0.081 0.000 1.209 28 c CA -0.484 55.799 56.329 -0.077 0.000 1.518 28 c CB 1.200 43.680 42.510 -0.051 0.000 2.147 28 c HN 1.050 nan 8.230 nan 0.000 0.483 29 D N 0.561 120.897 120.400 -0.107 0.000 2.494 29 D HA 0.233 4.873 4.640 0.000 0.000 0.259 29 D C 0.845 177.100 176.300 -0.076 0.000 1.109 29 D CA -0.305 53.635 54.000 -0.099 0.000 1.040 29 D CB 1.011 41.724 40.800 -0.146 0.000 1.175 29 D HN 0.526 nan 8.370 nan 0.000 0.584 30 Q N -0.749 119.014 119.800 -0.061 0.000 2.170 30 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 30 Q C 1.504 177.472 176.000 -0.054 0.000 0.976 30 Q CA 1.720 57.495 55.803 -0.046 0.000 0.858 30 Q CB -0.199 28.519 28.738 -0.034 0.000 0.907 30 Q HN 0.452 nan 8.270 nan 0.000 0.433 31 T N -1.466 113.043 114.554 -0.076 0.000 2.985 31 T HA 0.284 4.634 4.350 0.000 0.000 0.254 31 T C -0.828 173.799 174.700 -0.121 0.000 1.021 31 T CA -0.231 61.821 62.100 -0.080 0.000 0.957 31 T CB 0.201 69.027 68.868 -0.069 0.000 1.047 31 T HN 0.094 nan 8.240 nan 0.000 0.511 32 L N 1.983 123.105 121.223 -0.169 0.000 2.409 32 L HA 0.674 5.014 4.340 0.000 0.000 0.272 32 L C -1.245 175.490 176.870 -0.225 0.000 0.980 32 L CA -0.801 53.876 54.840 -0.271 0.000 0.826 32 L CB 2.077 43.870 42.059 -0.444 0.000 1.268 32 L HN -0.177 nan 8.230 nan 0.000 0.407 33 V N 4.744 124.545 119.914 -0.188 0.000 2.320 33 V HA 0.365 4.485 4.120 0.000 0.000 0.265 33 V C 0.051 176.057 176.094 -0.147 0.000 1.048 33 V CA -0.520 61.708 62.300 -0.119 0.000 0.865 33 V CB 0.632 32.436 31.823 -0.032 0.000 1.043 33 V HN 0.757 nan 8.190 nan 0.000 0.474 34 N N 4.043 122.644 118.700 -0.165 0.000 2.469 34 N HA 0.190 4.930 4.740 0.000 0.000 0.239 34 N C -0.049 175.479 175.510 0.030 0.000 1.053 34 N CA -0.288 52.697 53.050 -0.108 0.000 0.937 34 N CB 0.914 39.296 38.487 -0.174 0.000 1.163 34 N HN 0.660 nan 8.380 nan 0.000 0.509 35 c N 3.482 122.148 118.600 0.109 0.000 2.548 35 c HA 0.196 4.766 4.570 0.000 0.000 0.297 35 c C 0.736 174.883 174.090 0.094 0.000 1.422 35 c CA -0.612 55.769 56.329 0.088 0.000 1.785 35 c CB -1.659 40.900 42.510 0.082 0.000 2.593 35 c HN 0.650 nan 8.230 nan 0.000 0.545 36 Q N 0.556 120.445 119.800 0.149 0.000 2.306 36 Q HA 0.338 4.678 4.340 0.000 0.000 0.241 36 Q C -0.007 176.020 176.000 0.045 0.000 0.948 36 Q CA -0.139 55.725 55.803 0.101 0.000 0.886 36 Q CB 0.395 29.233 28.738 0.166 0.000 1.227 36 Q HN 0.249 nan 8.270 nan 0.000 0.457 37 N N 0.322 119.019 118.700 -0.005 0.000 2.747 37 N HA -0.185 4.555 4.740 0.000 0.000 0.249 37 N C -0.253 175.252 175.510 -0.009 0.000 1.107 37 N CA 1.428 54.468 53.050 -0.015 0.000 0.707 37 N CB -1.633 36.852 38.487 -0.004 0.000 1.054 37 N HN 0.813 nan 8.380 nan 0.000 0.555 38 I N -3.722 116.841 120.570 -0.011 0.000 3.833 38 I HA 0.328 4.498 4.170 0.000 0.000 0.328 38 I C 0.396 176.505 176.117 -0.013 0.000 1.554 38 I CA -0.479 60.817 61.300 -0.007 0.000 1.116 38 I CB 0.387 38.388 38.000 0.003 0.000 1.182 38 I HN -0.026 nan 8.210 nan 0.000 0.459 39 R N 1.270 121.755 120.500 -0.024 0.000 3.422 39 R HA -0.113 4.227 4.340 0.000 0.000 0.267 39 R C -0.521 175.767 176.300 -0.021 0.000 1.074 39 R CA 0.383 56.468 56.100 -0.024 0.000 0.718 39 R CB -2.107 28.183 30.300 -0.016 0.000 1.157 39 R HN 0.535 nan 8.270 nan 0.000 0.440 40 L N -0.076 121.131 121.223 -0.026 0.000 2.416 40 L HA 0.172 4.512 4.340 0.000 0.000 0.272 40 L C 1.592 178.452 176.870 -0.017 0.000 1.161 40 L CA 0.557 55.387 54.840 -0.016 0.000 0.845 40 L CB 1.029 43.081 42.059 -0.013 0.000 1.119 40 L HN 0.308 nan 8.230 nan 0.000 0.464 41 A N 1.986 124.804 122.820 -0.004 0.000 2.220 41 A HA 0.238 4.558 4.320 0.000 0.000 0.211 41 A C 0.645 178.238 177.584 0.015 0.000 1.176 41 A CA 0.557 52.596 52.037 0.002 0.000 0.834 41 A CB 0.078 19.079 19.000 0.002 0.000 0.868 41 A HN 0.716 nan 8.150 nan 0.000 0.488 42 S N -2.111 113.602 115.700 0.022 0.000 2.625 42 S HA 0.555 5.025 4.470 0.000 0.000 0.271 42 S C -0.796 173.839 174.600 0.057 0.000 1.161 42 S CA -0.657 57.566 58.200 0.039 0.000 0.820 42 S CB 1.037 64.249 63.200 0.018 0.000 1.137 42 S HN 0.265 nan 8.310 nan 0.000 0.470 43 V N 2.667 122.630 119.914 0.081 0.000 2.521 43 V HA 0.308 4.428 4.120 0.000 0.000 0.286 43 V C -2.059 174.072 176.094 0.062 0.000 1.034 43 V CA -0.861 61.505 62.300 0.109 0.000 1.045 43 V CB -0.078 31.817 31.823 0.120 0.000 0.974 43 V HN 0.774 nan 8.190 nan 0.000 0.480 44 P HA 0.349 nan 4.420 nan 0.000 0.271 44 P C -0.264 177.061 177.300 0.042 0.000 1.218 44 P CA -0.145 62.983 63.100 0.046 0.000 0.780 44 P CB 0.604 32.334 31.700 0.049 0.000 0.901 45 A N 1.968 124.803 122.820 0.024 0.000 2.346 45 A HA 0.504 4.824 4.320 0.000 0.000 0.252 45 A C 1.231 178.833 177.584 0.030 0.000 1.089 45 A CA 0.267 52.316 52.037 0.021 0.000 0.797 45 A CB -0.967 18.039 19.000 0.009 0.000 1.047 45 A HN 0.904 nan 8.150 nan 0.000 0.494 46 G N -0.170 108.651 108.800 0.036 0.000 2.225 46 G HA2 -0.188 3.772 3.960 0.000 0.000 0.264 46 G HA3 -0.188 3.772 3.960 0.000 0.000 0.264 46 G C -0.062 174.865 174.900 0.045 0.000 1.060 46 G CA 0.268 45.389 45.100 0.037 0.000 0.833 46 G HN 0.772 nan 8.290 nan 0.000 0.498 47 I N 2.225 122.836 120.570 0.068 0.000 2.452 47 I HA 0.205 4.375 4.170 0.000 0.000 0.287 47 I C -1.089 175.073 176.117 0.075 0.000 1.079 47 I CA -1.826 59.521 61.300 0.078 0.000 1.387 47 I CB 0.815 38.888 38.000 0.122 0.000 1.404 47 I HN 0.016 nan 8.210 nan 0.000 0.522 48 P HA 0.064 nan 4.420 nan 0.000 0.271 48 P C 0.577 177.911 177.300 0.056 0.000 1.218 48 P CA -0.252 62.876 63.100 0.046 0.000 0.780 48 P CB 0.664 32.379 31.700 0.025 0.000 0.901 49 T N -2.906 111.683 114.554 0.057 0.000 3.081 49 T HA -0.066 4.285 4.350 0.000 0.000 0.255 49 T C 0.816 175.540 174.700 0.040 0.000 1.113 49 T CA 0.483 62.621 62.100 0.064 0.000 1.082 49 T CB -0.512 68.392 68.868 0.061 0.000 0.939 49 T HN 0.448 nan 8.240 nan 0.000 0.506 50 D N 0.465 120.880 120.400 0.026 0.000 2.358 50 D HA 0.086 4.726 4.640 0.000 0.000 0.224 50 D C 0.207 176.509 176.300 0.004 0.000 1.123 50 D CA -0.270 53.738 54.000 0.014 0.000 0.833 50 D CB 0.096 40.902 40.800 0.010 0.000 0.946 50 D HN 0.152 nan 8.370 nan 0.000 0.505 51 K N 0.424 120.826 120.400 0.004 0.000 2.123 51 K HA 0.301 4.621 4.320 0.000 0.000 0.259 51 K C 0.681 177.272 176.600 -0.016 0.000 0.960 51 K CA -0.450 55.827 56.287 -0.016 0.000 0.872 51 K CB 2.034 34.519 32.500 -0.025 0.000 1.079 51 K HN 0.002 nan 8.250 nan 0.000 0.440 52 Q N 0.681 120.462 119.800 -0.033 0.000 2.352 52 Q HA 0.122 4.462 4.340 0.000 0.000 0.212 52 Q C -0.223 175.749 176.000 -0.046 0.000 0.888 52 Q CA 0.475 56.260 55.803 -0.029 0.000 0.934 52 Q CB 0.731 29.453 28.738 -0.025 0.000 1.093 52 Q HN 0.229 nan 8.270 nan 0.000 0.523 53 R N 0.699 121.156 120.500 -0.072 0.000 2.575 53 R HA 0.532 4.872 4.340 0.000 0.000 0.293 53 R C -1.688 174.555 176.300 -0.096 0.000 0.983 53 R CA -0.888 55.154 56.100 -0.096 0.000 0.887 53 R CB 2.009 32.221 30.300 -0.147 0.000 1.184 53 R HN -0.086 nan 8.270 nan 0.000 0.445 54 L N 2.893 124.114 121.223 -0.004 0.000 2.404 54 L HA 0.519 4.859 4.340 0.000 0.000 0.272 54 L C -1.852 175.209 176.870 0.319 0.000 0.980 54 L CA -0.545 54.345 54.840 0.083 0.000 0.836 54 L CB 1.248 43.351 42.059 0.074 0.000 1.238 54 L HN 0.543 nan 8.230 nan 0.000 0.408 55 W N 6.905 128.211 121.300 0.011 0.000 2.291 55 W HA 0.506 5.166 4.660 0.000 0.000 0.312 55 W C 0.062 176.609 176.519 0.047 0.000 1.061 55 W CA -0.817 56.569 57.345 0.068 0.000 1.296 55 W CB 1.085 30.590 29.460 0.074 0.000 1.223 55 W HN 0.439 nan 8.180 nan 0.000 0.421 56 L N 4.239 125.596 121.223 0.223 0.000 2.857 56 L HA 0.080 4.420 4.340 0.000 0.000 0.249 56 L C 1.147 177.878 176.870 -0.231 0.000 1.172 56 L CA -0.192 54.641 54.840 -0.011 0.000 0.980 56 L CB -0.410 41.627 42.059 -0.035 0.000 1.299 56 L HN 0.294 nan 8.230 nan 0.000 0.535 57 N N -0.195 118.438 118.700 -0.112 0.000 2.371 57 N HA -0.097 4.643 4.740 0.000 0.000 0.243 57 N C 0.228 175.634 175.510 -0.174 0.000 1.287 57 N CA -0.079 52.855 53.050 -0.194 0.000 0.911 57 N CB 0.260 38.627 38.487 -0.199 0.000 1.142 57 N HN 0.027 nan 8.380 nan 0.000 0.451 58 N N -0.558 118.032 118.700 -0.183 0.000 2.727 58 N HA -0.179 4.561 4.740 0.000 0.000 0.251 58 N C -1.403 174.036 175.510 -0.117 0.000 1.040 58 N CA 0.576 53.543 53.050 -0.138 0.000 0.712 58 N CB -0.970 37.446 38.487 -0.119 0.000 0.912 58 N HN 0.648 nan 8.380 nan 0.000 0.545 59 N N 0.003 118.615 118.700 -0.147 0.000 3.379 59 N HA 0.398 5.138 4.740 0.000 0.000 0.350 59 N C -0.408 175.036 175.510 -0.110 0.000 1.553 59 N CA -0.362 52.616 53.050 -0.120 0.000 0.712 59 N CB 0.432 38.834 38.487 -0.143 0.000 1.880 59 N HN 0.296 nan 8.380 nan 0.000 0.648 60 Q N 0.594 120.345 119.800 -0.083 0.000 2.215 60 Q HA 0.448 4.788 4.340 0.000 0.000 0.337 60 Q C -0.760 175.219 176.000 -0.035 0.000 0.887 60 Q CA -0.102 55.667 55.803 -0.057 0.000 1.134 60 Q CB 0.531 29.250 28.738 -0.031 0.000 1.303 60 Q HN 0.430 nan 8.270 nan 0.000 0.421 61 I N 1.388 121.933 120.570 -0.042 0.000 2.517 61 I HA -0.015 4.155 4.170 0.000 0.000 0.285 61 I C 1.471 177.633 176.117 0.076 0.000 1.106 61 I CA 0.435 61.761 61.300 0.043 0.000 1.402 61 I CB 1.062 39.132 38.000 0.117 0.000 1.399 61 I HN 0.278 nan 8.210 nan 0.000 0.535 62 T N 2.014 116.604 114.554 0.060 0.000 3.014 62 T HA 0.264 4.614 4.350 0.000 0.000 0.250 62 T C 0.622 175.351 174.700 0.049 0.000 1.060 62 T CA 0.067 62.194 62.100 0.045 0.000 1.040 62 T CB 0.287 69.174 68.868 0.031 0.000 0.971 62 T HN 0.465 nan 8.240 nan 0.000 0.497 63 K N 0.448 120.880 120.400 0.053 0.000 2.532 63 K HA 0.556 4.876 4.320 0.000 0.000 0.265 63 K C -1.782 174.814 176.600 -0.007 0.000 0.948 63 K CA -0.736 55.557 56.287 0.011 0.000 0.842 63 K CB 2.671 35.163 32.500 -0.014 0.000 1.392 63 K HN 0.070 nan 8.250 nan 0.000 0.436 64 L N 2.796 123.964 121.223 -0.092 0.000 2.280 64 L HA 0.280 4.620 4.340 0.000 0.000 0.287 64 L C 0.001 176.745 176.870 -0.209 0.000 1.023 64 L CA -0.859 53.859 54.840 -0.203 0.000 0.819 64 L CB 1.287 43.152 42.059 -0.323 0.000 1.212 64 L HN 0.404 nan 8.230 nan 0.000 0.420 65 E N 5.087 125.162 120.200 -0.208 0.000 2.384 65 E HA 0.160 4.510 4.350 0.000 0.000 0.266 65 E C -2.165 174.303 176.600 -0.220 0.000 1.012 65 E CA -1.851 54.443 56.400 -0.177 0.000 0.901 65 E CB 0.292 29.904 29.700 -0.148 0.000 0.967 65 E HN 0.277 nan 8.360 nan 0.000 0.435 66 P HA -0.033 nan 4.420 nan 0.000 0.265 66 P C 0.733 177.927 177.300 -0.177 0.000 1.193 66 P CA 0.626 63.624 63.100 -0.170 0.000 0.765 66 P CB 0.505 32.132 31.700 -0.122 0.000 0.823 67 G N 1.872 110.561 108.800 -0.185 0.000 2.179 67 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 67 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 67 G C 0.803 175.560 174.900 -0.238 0.000 0.977 67 G CA 0.319 45.312 45.100 -0.177 0.000 0.641 67 G HN 0.509 nan 8.290 nan 0.000 0.533 68 V N -2.901 116.810 119.914 -0.338 0.000 2.392 68 V HA 0.035 4.155 4.120 0.000 0.000 0.249 68 V C 2.104 178.003 176.094 -0.325 0.000 1.059 68 V CA 2.388 64.433 62.300 -0.424 0.000 1.051 68 V CB -0.720 30.689 31.823 -0.690 0.000 0.658 68 V HN 0.344 nan 8.190 nan 0.000 0.455 69 F N 0.549 120.469 119.950 -0.051 0.000 2.695 69 F HA 0.359 4.886 4.527 0.000 0.000 0.303 69 F C 1.661 177.469 175.800 0.012 0.000 1.091 69 F CA -0.666 57.338 58.000 0.007 0.000 1.300 69 F CB -0.662 38.372 39.000 0.057 0.000 1.071 69 F HN 0.133 nan 8.300 nan 0.000 0.578 70 D N -0.463 119.988 120.400 0.084 0.000 2.182 70 D HA -0.176 4.464 4.640 0.000 0.000 0.201 70 D C 1.817 178.238 176.300 0.201 0.000 0.986 70 D CA 1.539 55.585 54.000 0.077 0.000 0.847 70 D CB -0.197 40.577 40.800 -0.044 0.000 0.942 70 D HN 0.251 nan 8.370 nan 0.000 0.467 71 H N -0.660 118.466 119.070 0.094 0.000 2.548 71 H HA 0.214 4.770 4.556 0.000 0.000 0.265 71 H C 0.727 176.106 175.328 0.085 0.000 0.969 71 H CA 0.001 56.094 56.048 0.075 0.000 1.155 71 H CB -0.098 29.699 29.762 0.059 0.000 1.394 71 H HN 0.135 nan 8.280 nan 0.000 0.570 72 L N 1.313 122.674 121.223 0.231 0.000 2.727 72 L HA 0.081 4.421 4.340 0.000 0.000 0.237 72 L C 1.084 178.026 176.870 0.120 0.000 1.370 72 L CA -0.201 54.739 54.840 0.166 0.000 1.248 72 L CB 0.157 42.323 42.059 0.179 0.000 1.556 72 L HN 0.023 nan 8.230 nan 0.000 0.420 73 V N 0.040 120.020 119.914 0.110 0.000 2.809 73 V HA -0.150 3.970 4.120 0.000 0.000 0.256 73 V C 1.669 177.796 176.094 0.056 0.000 1.080 73 V CA 1.246 63.597 62.300 0.085 0.000 1.102 73 V CB -0.358 31.512 31.823 0.078 0.000 0.705 73 V HN 0.723 nan 8.190 nan 0.000 0.475 74 N N 0.208 118.936 118.700 0.045 0.000 2.314 74 N HA 0.118 4.858 4.740 0.000 0.000 0.200 74 N C 0.171 175.690 175.510 0.015 0.000 1.135 74 N CA -0.058 53.008 53.050 0.027 0.000 0.835 74 N CB 0.491 38.990 38.487 0.022 0.000 0.989 74 N HN 0.293 nan 8.380 nan 0.000 0.478 75 L N 1.413 122.645 121.223 0.015 0.000 2.360 75 L HA 0.068 4.408 4.340 0.000 0.000 0.276 75 L C 1.299 178.158 176.870 -0.019 0.000 1.121 75 L CA 0.656 55.489 54.840 -0.010 0.000 0.845 75 L CB 0.883 42.926 42.059 -0.026 0.000 1.143 75 L HN 0.034 nan 8.230 nan 0.000 0.452 76 Q N 2.196 121.980 119.800 -0.027 0.000 2.391 76 Q HA 0.178 4.518 4.340 0.000 0.000 0.243 76 Q C -0.140 175.836 176.000 -0.039 0.000 0.874 76 Q CA 0.173 55.962 55.803 -0.023 0.000 0.950 76 Q CB 0.900 29.632 28.738 -0.010 0.000 1.103 76 Q HN 0.649 nan 8.270 nan 0.000 0.544 77 Q N 1.071 120.828 119.800 -0.071 0.000 2.274 77 Q HA 0.430 4.771 4.340 0.000 0.000 0.268 77 Q C -2.068 173.836 176.000 -0.161 0.000 1.015 77 Q CA -0.518 55.202 55.803 -0.138 0.000 0.775 77 Q CB 1.597 30.227 28.738 -0.180 0.000 1.256 77 Q HN 0.038 nan 8.270 nan 0.000 0.442 78 L N 4.941 126.082 121.223 -0.136 0.000 2.377 78 L HA 0.476 4.816 4.340 0.000 0.000 0.270 78 L C -2.126 174.840 176.870 0.160 0.000 0.991 78 L CA -0.371 54.449 54.840 -0.034 0.000 0.851 78 L CB 1.054 43.046 42.059 -0.112 0.000 1.218 78 L HN 0.511 nan 8.230 nan 0.000 0.420 79 Y N 5.242 125.638 120.300 0.161 0.000 2.335 79 Y HA 0.374 4.924 4.550 0.000 0.000 0.339 79 Y C 0.076 176.073 175.900 0.161 0.000 0.987 79 Y CA -0.736 57.407 58.100 0.071 0.000 1.140 79 Y CB 1.362 39.700 38.460 -0.204 0.000 1.173 79 Y HN 0.584 nan 8.280 nan 0.000 0.486 80 F N 3.186 123.245 119.950 0.180 0.000 2.791 80 F HA 0.229 4.756 4.527 0.000 0.000 0.316 80 F C 0.540 176.370 175.800 0.051 0.000 1.134 80 F CA -0.627 57.455 58.000 0.135 0.000 1.222 80 F CB 0.242 39.360 39.000 0.196 0.000 1.034 80 F HN 0.458 nan 8.300 nan 0.000 0.516 81 N N -0.420 118.305 118.700 0.043 0.000 2.399 81 N HA -0.019 4.722 4.740 0.000 0.000 0.250 81 N C 0.340 175.770 175.510 -0.133 0.000 1.272 81 N CA 0.616 53.631 53.050 -0.057 0.000 0.928 81 N CB 0.836 39.230 38.487 -0.155 0.000 1.158 81 N HN 0.062 nan 8.380 nan 0.000 0.463 82 S N -0.401 115.222 115.700 -0.128 0.000 3.608 82 S HA -0.140 4.330 4.470 0.000 0.000 0.382 82 S C -0.584 173.922 174.600 -0.157 0.000 0.945 82 S CA 0.307 58.425 58.200 -0.136 0.000 1.256 82 S CB -1.479 61.639 63.200 -0.135 0.000 0.913 82 S HN 0.752 nan 8.310 nan 0.000 0.518 83 N N 0.432 119.040 118.700 -0.154 0.000 3.201 83 N HA 0.431 5.171 4.740 0.000 0.000 0.344 83 N C -0.085 175.291 175.510 -0.223 0.000 1.465 83 N CA -0.792 52.162 53.050 -0.160 0.000 0.731 83 N CB 0.655 39.045 38.487 -0.163 0.000 1.677 83 N HN -0.002 nan 8.380 nan 0.000 0.631 84 K N 1.124 121.412 120.400 -0.187 0.000 2.758 84 K HA 0.395 4.715 4.320 0.000 0.000 0.208 84 K C -0.278 176.213 176.600 -0.182 0.000 1.091 84 K CA -0.180 55.893 56.287 -0.357 0.000 1.059 84 K CB 0.016 32.434 32.500 -0.137 0.000 0.801 84 K HN 0.402 nan 8.250 nan 0.000 0.470 85 L N 0.728 121.906 121.223 -0.076 0.000 2.453 85 L HA 0.070 4.410 4.340 0.000 0.000 0.272 85 L C 1.579 178.454 176.870 0.009 0.000 1.182 85 L CA 0.326 55.181 54.840 0.025 0.000 0.858 85 L CB 0.793 42.908 42.059 0.095 0.000 1.120 85 L HN 0.113 nan 8.230 nan 0.000 0.474 86 T N 1.035 115.610 114.554 0.036 0.000 2.959 86 T HA 0.424 4.774 4.350 0.000 0.000 0.254 86 T C 0.090 174.803 174.700 0.022 0.000 1.003 86 T CA 0.468 62.597 62.100 0.049 0.000 0.950 86 T CB 0.317 69.223 68.868 0.063 0.000 1.090 86 T HN 0.706 nan 8.240 nan 0.000 0.503 87 A N 0.835 123.662 122.820 0.011 0.000 2.609 87 A HA 0.715 5.035 4.320 0.000 0.000 0.291 87 A C -1.853 175.717 177.584 -0.024 0.000 1.096 87 A CA -0.643 51.395 52.037 0.001 0.000 0.684 87 A CB 1.164 20.157 19.000 -0.012 0.000 1.282 87 A HN 0.221 nan 8.150 nan 0.000 0.412 88 I N 1.820 122.369 120.570 -0.036 0.000 2.418 88 I HA 0.395 4.565 4.170 0.000 0.000 0.287 88 I C -2.420 173.612 176.117 -0.142 0.000 1.008 88 I CA -2.260 58.980 61.300 -0.099 0.000 1.104 88 I CB 1.284 39.270 38.000 -0.024 0.000 1.264 88 I HN 0.336 nan 8.210 nan 0.000 0.438 89 P HA 0.168 nan 4.420 nan 0.000 0.268 89 P C 0.987 178.176 177.300 -0.186 0.000 1.205 89 P CA 0.024 63.023 63.100 -0.169 0.000 0.771 89 P CB 0.573 32.163 31.700 -0.183 0.000 0.858 90 T N 1.506 115.971 114.554 -0.149 0.000 2.737 90 T HA -0.125 4.225 4.350 0.000 0.000 0.269 90 T C 1.651 176.273 174.700 -0.131 0.000 1.040 90 T CA 1.997 64.005 62.100 -0.152 0.000 1.142 90 T CB -0.608 68.178 68.868 -0.135 0.000 0.861 90 T HN 0.664 nan 8.240 nan 0.000 0.456 91 G N 0.005 108.736 108.800 -0.116 0.000 3.337 91 G HA2 0.228 4.188 3.960 0.000 0.000 0.246 91 G HA3 0.228 4.188 3.960 0.000 0.000 0.246 91 G C 1.330 176.176 174.900 -0.089 0.000 1.131 91 G CA -0.203 44.853 45.100 -0.072 0.000 0.773 91 G HN 0.369 nan 8.290 nan 0.000 0.544 92 V N 0.041 119.827 119.914 -0.215 0.000 2.490 92 V HA -0.042 4.078 4.120 0.000 0.000 0.250 92 V C 1.785 177.797 176.094 -0.138 0.000 1.061 92 V CA 1.486 63.610 62.300 -0.293 0.000 1.064 92 V CB -0.374 31.130 31.823 -0.532 0.000 0.670 92 V HN 0.374 nan 8.190 nan 0.000 0.461 93 F N -0.444 119.595 119.950 0.148 0.000 2.727 93 F HA 0.255 4.783 4.527 0.000 0.000 0.302 93 F C 1.732 177.601 175.800 0.115 0.000 1.097 93 F CA -0.363 57.729 58.000 0.153 0.000 1.330 93 F CB -0.476 38.616 39.000 0.153 0.000 1.084 93 F HN 0.178 nan 8.300 nan 0.000 0.578 94 D N 0.548 121.077 120.400 0.215 0.000 2.182 94 D HA -0.130 4.510 4.640 0.000 0.000 0.201 94 D C 1.927 178.312 176.300 0.143 0.000 0.986 94 D CA 1.163 55.257 54.000 0.156 0.000 0.847 94 D CB 0.093 40.947 40.800 0.089 0.000 0.942 94 D HN 0.094 nan 8.370 nan 0.000 0.467 95 K N -0.038 120.452 120.400 0.150 0.000 2.393 95 K HA 0.159 4.479 4.320 0.000 0.000 0.193 95 K C 0.786 177.463 176.600 0.128 0.000 1.026 95 K CA -0.035 56.330 56.287 0.130 0.000 1.064 95 K CB 0.498 33.078 32.500 0.134 0.000 0.833 95 K HN 0.232 nan 8.250 nan 0.000 0.521 96 L N 2.851 124.163 121.223 0.148 0.000 2.727 96 L HA 0.082 4.422 4.340 0.000 0.000 0.237 96 L C 1.264 178.177 176.870 0.072 0.000 1.370 96 L CA -0.107 54.794 54.840 0.103 0.000 1.248 96 L CB -0.688 41.431 42.059 0.100 0.000 1.556 96 L HN 0.087 nan 8.230 nan 0.000 0.420 97 T N -3.992 110.605 114.554 0.072 0.000 3.072 97 T HA -0.086 4.264 4.350 0.000 0.000 0.266 97 T C 1.370 176.096 174.700 0.043 0.000 1.127 97 T CA 0.525 62.662 62.100 0.062 0.000 1.107 97 T CB 0.072 68.979 68.868 0.064 0.000 0.910 97 T HN 0.416 nan 8.240 nan 0.000 0.513 98 Q N 0.113 119.933 119.800 0.033 0.000 2.319 98 Q HA 0.335 4.676 4.340 0.000 0.000 0.202 98 Q C 0.194 176.200 176.000 0.010 0.000 0.896 98 Q CA -0.211 55.606 55.803 0.022 0.000 0.942 98 Q CB 0.104 28.854 28.738 0.021 0.000 1.083 98 Q HN 0.440 nan 8.270 nan 0.000 0.510 99 L N 2.295 123.517 121.223 -0.002 0.000 2.367 99 L HA 0.034 4.374 4.340 0.000 0.000 0.275 99 L C 1.128 177.986 176.870 -0.020 0.000 1.129 99 L CA 0.773 55.596 54.840 -0.029 0.000 0.839 99 L CB 1.037 43.052 42.059 -0.073 0.000 1.133 99 L HN 0.090 nan 8.230 nan 0.000 0.453 100 T N 0.352 114.905 114.554 -0.001 0.000 2.969 100 T HA 0.262 4.612 4.350 0.000 0.000 0.250 100 T C 0.452 175.192 174.700 0.066 0.000 1.021 100 T CA -0.059 62.061 62.100 0.033 0.000 1.003 100 T CB 0.092 68.993 68.868 0.054 0.000 1.040 100 T HN 0.584 nan 8.240 nan 0.000 0.492 101 Q N 0.822 120.656 119.800 0.056 0.000 2.274 101 Q HA 0.670 5.010 4.340 0.000 0.000 0.268 101 Q C -2.200 173.879 176.000 0.132 0.000 1.015 101 Q CA -0.845 55.048 55.803 0.149 0.000 0.775 101 Q CB 2.820 31.684 28.738 0.211 0.000 1.256 101 Q HN 0.256 nan 8.270 nan 0.000 0.442 102 L N 2.376 123.697 121.223 0.163 0.000 2.404 102 L HA 0.526 4.866 4.340 0.000 0.000 0.272 102 L C -1.708 175.354 176.870 0.321 0.000 0.980 102 L CA -0.244 54.658 54.840 0.103 0.000 0.836 102 L CB 1.749 43.679 42.059 -0.216 0.000 1.238 102 L HN 0.466 nan 8.230 nan 0.000 0.408 103 D N 4.812 125.458 120.400 0.411 0.000 2.381 103 D HA 0.372 5.012 4.640 0.000 0.000 0.235 103 D C -0.011 176.436 176.300 0.246 0.000 1.068 103 D CA -0.061 54.148 54.000 0.349 0.000 0.832 103 D CB 1.356 42.228 40.800 0.119 0.000 1.101 103 D HN 0.684 nan 8.370 nan 0.000 0.515 104 L N 3.288 124.636 121.223 0.209 0.000 3.014 104 L HA 0.166 4.506 4.340 0.000 0.000 0.263 104 L C 0.518 177.437 176.870 0.081 0.000 1.207 104 L CA -0.518 54.444 54.840 0.203 0.000 1.017 104 L CB -0.135 42.082 42.059 0.262 0.000 1.360 104 L HN 0.293 nan 8.230 nan 0.000 0.560 105 N N -0.720 117.947 118.700 -0.056 0.000 2.479 105 N HA -0.008 4.732 4.740 0.000 0.000 0.257 105 N C 0.286 175.676 175.510 -0.201 0.000 1.232 105 N CA 0.111 52.984 53.050 -0.296 0.000 0.920 105 N CB 0.485 38.432 38.487 -0.900 0.000 1.105 105 N HN 0.100 nan 8.380 nan 0.000 0.444 106 D N -0.429 119.861 120.400 -0.183 0.000 2.737 106 D HA -0.182 4.458 4.640 0.000 0.000 0.243 106 D C -1.175 175.058 176.300 -0.113 0.000 1.109 106 D CA 0.591 54.525 54.000 -0.111 0.000 0.702 106 D CB -1.376 39.363 40.800 -0.102 0.000 1.068 106 D HN 0.673 nan 8.370 nan 0.000 0.432 107 N N -0.564 118.064 118.700 -0.120 0.000 3.100 107 N HA 0.350 5.090 4.740 0.000 0.000 0.344 107 N C 0.067 175.512 175.510 -0.109 0.000 1.413 107 N CA -0.451 52.490 53.050 -0.181 0.000 0.752 107 N CB 0.532 38.974 38.487 -0.074 0.000 1.519 107 N HN 0.154 nan 8.380 nan 0.000 0.620 108 H N 0.350 119.352 119.070 -0.113 0.000 2.481 108 H HA 0.392 4.948 4.556 0.000 0.000 0.273 108 H C -0.287 174.925 175.328 -0.193 0.000 1.145 108 H CA -0.196 55.767 56.048 -0.141 0.000 0.964 108 H CB -0.214 29.503 29.762 -0.076 0.000 1.722 108 H HN 0.190 nan 8.280 nan 0.000 0.573 109 L N 0.707 121.800 121.223 -0.217 0.000 2.416 109 L HA 0.117 4.457 4.340 0.000 0.000 0.272 109 L C 1.334 177.947 176.870 -0.429 0.000 1.161 109 L CA 0.256 54.913 54.840 -0.306 0.000 0.845 109 L CB 1.186 43.008 42.059 -0.396 0.000 1.119 109 L HN 0.116 nan 8.230 nan 0.000 0.464 110 K N 0.825 121.161 120.400 -0.107 0.000 2.365 110 K HA 0.154 4.474 4.320 0.000 0.000 0.195 110 K C 0.127 176.931 176.600 0.339 0.000 1.079 110 K CA 0.263 56.581 56.287 0.053 0.000 0.979 110 K CB 0.787 33.319 32.500 0.052 0.000 0.929 110 K HN 0.780 nan 8.250 nan 0.000 0.523 111 S N -0.371 115.561 115.700 0.387 0.000 2.636 111 S HA 0.451 4.922 4.470 0.000 0.000 0.266 111 S C -1.488 173.336 174.600 0.374 0.000 1.147 111 S CA -1.090 57.374 58.200 0.441 0.000 0.815 111 S CB 1.275 64.606 63.200 0.219 0.000 1.119 111 S HN -0.098 nan 8.310 nan 0.000 0.470 112 I N 1.723 122.427 120.570 0.223 0.000 2.406 112 I HA 0.509 4.680 4.170 0.000 0.000 0.290 112 I C -2.598 173.514 176.117 -0.008 0.000 0.999 112 I CA -2.347 58.991 61.300 0.062 0.000 1.124 112 I CB 1.014 38.942 38.000 -0.120 0.000 1.289 112 I HN 0.483 nan 8.210 nan 0.000 0.441 113 P HA 0.122 nan 4.420 nan 0.000 0.268 113 P C 0.005 177.009 177.300 -0.494 0.000 1.205 113 P CA -0.410 62.566 63.100 -0.206 0.000 0.771 113 P CB 0.516 32.107 31.700 -0.182 0.000 0.858 114 R N 2.477 122.668 120.500 -0.514 0.000 2.494 114 R HA 0.124 4.464 4.340 0.000 0.000 0.291 114 R C 1.156 176.921 176.300 -0.891 0.000 0.953 114 R CA 1.449 57.025 56.100 -0.873 0.000 1.098 114 R CB -1.043 29.038 30.300 -0.364 0.000 0.911 114 R HN 0.867 nan 8.270 nan 0.000 0.407 115 G N 2.390 110.374 108.800 -1.361 0.000 2.179 115 G HA2 -0.387 3.573 3.960 0.000 0.000 0.260 115 G HA3 -0.387 3.573 3.960 0.000 0.000 0.260 115 G C 0.809 175.526 174.900 -0.306 0.000 0.977 115 G CA 0.490 45.292 45.100 -0.498 0.000 0.641 115 G HN 0.843 nan 8.290 nan 0.000 0.533 116 A N -0.435 122.099 122.820 -0.477 0.000 2.024 116 A HA 0.298 4.618 4.320 0.000 0.000 0.220 116 A C 1.694 179.337 177.584 0.098 0.000 1.164 116 A CA 2.133 54.031 52.037 -0.232 0.000 0.643 116 A CB -0.392 18.380 19.000 -0.380 0.000 0.806 116 A HN 0.744 nan 8.150 nan 0.000 0.451 117 F N -0.306 119.705 119.950 0.103 0.000 2.664 117 F HA 0.175 4.702 4.527 0.000 0.000 0.303 117 F C 1.170 177.066 175.800 0.159 0.000 1.092 117 F CA -0.946 57.067 58.000 0.022 0.000 1.305 117 F CB -0.429 38.308 39.000 -0.437 0.000 1.054 117 F HN 0.121 nan 8.300 nan 0.000 0.565 118 D N 0.530 121.129 120.400 0.331 0.000 2.149 118 D HA -0.188 4.452 4.640 0.000 0.000 0.194 118 D C 1.589 178.021 176.300 0.219 0.000 1.001 118 D CA 1.405 55.565 54.000 0.268 0.000 0.849 118 D CB -0.077 40.823 40.800 0.166 0.000 0.939 118 D HN 0.137 nan 8.370 nan 0.000 0.449 119 N N -0.233 118.583 118.700 0.194 0.000 2.336 119 N HA 0.056 4.796 4.740 0.000 0.000 0.189 119 N C 0.172 175.768 175.510 0.143 0.000 1.113 119 N CA 0.021 53.162 53.050 0.152 0.000 0.858 119 N CB 0.420 38.989 38.487 0.136 0.000 0.970 119 N HN 0.239 nan 8.380 nan 0.000 0.471 120 L N 1.240 122.560 121.223 0.162 0.000 2.480 120 L HA 0.206 4.547 4.340 0.000 0.000 0.243 120 L C 1.114 178.042 176.870 0.096 0.000 1.315 120 L CA 0.018 54.914 54.840 0.093 0.000 1.231 120 L CB 0.037 42.100 42.059 0.006 0.000 1.444 120 L HN -0.175 nan 8.230 nan 0.000 0.409 121 K N -0.409 120.047 120.400 0.093 0.000 2.404 121 K HA 0.096 4.416 4.320 0.000 0.000 0.194 121 K C 1.157 177.793 176.600 0.059 0.000 1.023 121 K CA 0.104 56.445 56.287 0.091 0.000 1.094 121 K CB 0.482 33.037 32.500 0.090 0.000 0.841 121 K HN 0.310 nan 8.250 nan 0.000 0.523 122 S N 0.778 116.502 115.700 0.042 0.000 2.554 122 S HA 0.195 4.665 4.470 0.000 0.000 0.226 122 S C 0.369 174.981 174.600 0.020 0.000 0.980 122 S CA -0.330 57.887 58.200 0.029 0.000 0.939 122 S CB 0.228 63.444 63.200 0.027 0.000 0.832 122 S HN 0.177 nan 8.310 nan 0.000 0.486 123 L N 2.890 124.119 121.223 0.011 0.000 2.513 123 L HA 0.069 4.409 4.340 0.000 0.000 0.272 123 L C 1.717 178.583 176.870 -0.007 0.000 1.187 123 L CA 0.212 55.048 54.840 -0.006 0.000 0.895 123 L CB 0.707 42.746 42.059 -0.033 0.000 1.147 123 L HN 0.312 nan 8.230 nan 0.000 0.483 124 T N -1.854 112.716 114.554 0.026 0.000 2.990 124 T HA 0.130 4.480 4.350 0.000 0.000 0.249 124 T C 0.306 174.863 174.700 -0.239 0.000 1.039 124 T CA -0.003 62.080 62.100 -0.028 0.000 1.036 124 T CB 0.115 69.053 68.868 0.118 0.000 0.994 124 T HN 0.534 nan 8.240 nan 0.000 0.489 125 H N 0.097 119.083 119.070 -0.139 0.000 3.018 125 H HA 0.689 5.245 4.556 0.000 0.000 0.334 125 H C -1.465 173.660 175.328 -0.338 0.000 0.983 125 H CA -0.766 55.096 56.048 -0.312 0.000 1.363 125 H CB 1.672 31.266 29.762 -0.279 0.000 1.668 125 H HN 0.279 nan 8.280 nan 0.000 0.513 126 I N 3.255 123.620 120.570 -0.342 0.000 2.545 126 I HA 0.417 4.587 4.170 0.000 0.000 0.292 126 I C -1.398 174.510 176.117 -0.348 0.000 1.040 126 I CA -0.959 60.194 61.300 -0.245 0.000 1.068 126 I CB 1.276 39.174 38.000 -0.170 0.000 1.251 126 I HN 0.537 nan 8.210 nan 0.000 0.424 127 Y N 6.876 127.196 120.300 0.033 0.000 2.331 127 Y HA 0.468 5.018 4.550 0.000 0.000 0.334 127 Y C 0.154 176.119 175.900 0.107 0.000 0.960 127 Y CA -0.590 57.565 58.100 0.091 0.000 1.130 127 Y CB 1.543 40.044 38.460 0.070 0.000 1.164 127 Y HN 0.426 nan 8.280 nan 0.000 0.458 128 L N 2.867 124.290 121.223 0.333 0.000 3.086 128 L HA 0.182 4.522 4.340 0.000 0.000 0.274 128 L C -0.149 177.019 176.870 0.497 0.000 1.184 128 L CA -0.470 54.613 54.840 0.404 0.000 1.002 128 L CB 0.241 42.507 42.059 0.344 0.000 1.383 128 L HN 0.609 nan 8.230 nan 0.000 0.582 129 Y N -1.481 119.021 120.300 0.337 0.000 2.330 129 Y HA 0.249 4.799 4.550 0.000 0.000 0.341 129 Y C 1.121 177.149 175.900 0.214 0.000 1.278 129 Y CA -0.895 57.378 58.100 0.289 0.000 1.453 129 Y CB -0.011 38.570 38.460 0.203 0.000 1.342 129 Y HN 0.097 nan 8.280 nan 0.000 0.590 130 N N 0.777 119.657 118.700 0.300 0.000 2.735 130 N HA -0.259 4.481 4.740 0.000 0.000 0.248 130 N C -1.792 173.702 175.510 -0.026 0.000 1.083 130 N CA 0.799 53.929 53.050 0.134 0.000 0.703 130 N CB -1.443 37.130 38.487 0.144 0.000 1.005 130 N HN 0.816 nan 8.380 nan 0.000 0.550 131 N N 0.160 118.780 118.700 -0.133 0.000 2.314 131 N HA 0.364 5.104 4.740 0.000 0.000 0.304 131 N C -2.658 172.541 175.510 -0.518 0.000 1.073 131 N CA -1.174 51.591 53.050 -0.476 0.000 0.822 131 N CB 1.866 39.730 38.487 -1.038 0.000 1.280 131 N HN 0.053 nan 8.380 nan 0.000 0.489 132 P HA 0.077 nan 4.420 nan 0.000 0.226 132 P C -0.631 176.588 177.300 -0.135 0.000 1.783 132 P CA -0.260 62.734 63.100 -0.176 0.000 0.980 132 P CB -0.827 30.805 31.700 -0.114 0.000 1.967 133 W N 1.136 122.478 121.300 0.070 0.000 2.295 133 W HA 0.019 4.679 4.660 0.000 0.000 0.335 133 W C 0.972 177.522 176.519 0.052 0.000 1.351 133 W CA -0.273 57.111 57.345 0.066 0.000 1.273 133 W CB 0.170 29.674 29.460 0.074 0.000 1.214 133 W HN 0.224 nan 8.180 nan 0.000 0.563 134 D N 3.552 124.122 120.400 0.283 0.000 2.441 134 D HA 0.154 4.794 4.640 0.000 0.000 0.221 134 D C 0.036 176.427 176.300 0.152 0.000 1.156 134 D CA -0.328 53.770 54.000 0.164 0.000 0.896 134 D CB 0.482 41.349 40.800 0.113 0.000 1.028 134 D HN 0.368 nan 8.370 nan 0.000 0.509 135 c N 2.850 121.529 118.600 0.133 0.000 2.697 135 c HA 0.131 4.701 4.570 0.000 0.000 0.267 135 c C 1.964 176.099 174.090 0.074 0.000 1.278 135 c CA -0.207 56.185 56.329 0.105 0.000 1.708 135 c CB -0.688 41.882 42.510 0.100 0.000 1.860 135 c HN 0.655 nan 8.230 nan 0.000 0.589 136 E N -0.379 119.861 120.200 0.067 0.000 2.299 136 E HA -0.044 4.306 4.350 0.000 0.000 0.193 136 E C 0.884 177.513 176.600 0.048 0.000 0.998 136 E CA 0.227 56.658 56.400 0.050 0.000 0.851 136 E CB 0.239 29.965 29.700 0.043 0.000 0.795 136 E HN 0.559 nan 8.360 nan 0.000 0.492 137 c N 1.077 119.712 118.600 0.058 0.000 2.369 137 c HA 0.276 4.846 4.570 0.000 0.000 0.358 137 c C 1.705 175.828 174.090 0.056 0.000 1.274 137 c CA -0.552 55.809 56.329 0.054 0.000 1.935 137 c CB 0.399 42.944 42.510 0.059 0.000 2.431 137 c HN 0.379 nan 8.230 nan 0.000 0.545 138 R N 2.194 122.721 120.500 0.045 0.000 2.237 138 R HA -0.067 4.273 4.340 0.000 0.000 0.219 138 R C 1.212 177.543 176.300 0.053 0.000 1.080 138 R CA 1.575 57.701 56.100 0.045 0.000 0.995 138 R CB -0.111 30.210 30.300 0.035 0.000 0.875 138 R HN 0.802 nan 8.270 nan 0.000 0.462 139 D N 0.536 120.970 120.400 0.056 0.000 2.263 139 D HA -0.169 4.471 4.640 0.000 0.000 0.208 139 D C 1.448 177.800 176.300 0.087 0.000 0.971 139 D CA 0.715 54.752 54.000 0.063 0.000 0.867 139 D CB -0.046 40.789 40.800 0.057 0.000 0.929 139 D HN 0.234 nan 8.370 nan 0.000 0.492 140 I N 0.840 121.465 120.570 0.091 0.000 2.850 140 I HA -0.183 3.987 4.170 0.000 0.000 0.266 140 I C 1.781 177.934 176.117 0.059 0.000 1.257 140 I CA 0.613 61.965 61.300 0.086 0.000 1.465 140 I CB -0.151 37.902 38.000 0.089 0.000 1.091 140 I HN -0.101 nan 8.210 nan 0.000 0.467 141 M N -1.092 118.551 119.600 0.072 0.000 2.149 141 M HA -0.253 4.227 4.480 0.000 0.000 0.261 141 M C 2.263 178.623 176.300 0.099 0.000 1.064 141 M CA 1.668 57.010 55.300 0.070 0.000 1.102 141 M CB -1.596 31.044 32.600 0.067 0.000 1.369 141 M HN 0.384 nan 8.290 nan 0.000 0.408 142 Y N 1.169 121.475 120.300 0.009 0.000 2.114 142 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 142 Y C 2.279 178.201 175.900 0.035 0.000 1.143 142 Y CA 1.611 59.721 58.100 0.017 0.000 1.135 142 Y CB -0.594 37.843 38.460 -0.039 0.000 0.980 142 Y HN 0.104 nan 8.280 nan 0.000 0.499 143 L N 1.246 122.398 121.223 -0.118 0.000 2.042 143 L HA -0.196 4.144 4.340 0.000 0.000 0.210 143 L C 2.679 179.477 176.870 -0.120 0.000 1.076 143 L CA 1.941 56.634 54.840 -0.245 0.000 0.749 143 L CB -1.018 40.844 42.059 -0.328 0.000 0.893 143 L HN 0.280 nan 8.230 nan 0.000 0.432 144 R N -0.361 120.093 120.500 -0.076 0.000 2.080 144 R HA -0.197 4.144 4.340 0.000 0.000 0.236 144 R C 1.956 178.247 176.300 -0.014 0.000 1.137 144 R CA 1.973 58.049 56.100 -0.041 0.000 0.943 144 R CB -0.485 29.806 30.300 -0.014 0.000 0.846 144 R HN 0.484 nan 8.270 nan 0.000 0.431 145 N N -0.163 118.536 118.700 -0.001 0.000 2.188 145 N HA -0.190 4.550 4.740 0.000 0.000 0.184 145 N C 1.350 176.875 175.510 0.026 0.000 1.018 145 N CA 1.327 54.384 53.050 0.011 0.000 0.858 145 N CB -0.575 37.938 38.487 0.044 0.000 0.989 145 N HN 0.385 nan 8.380 nan 0.000 0.426 146 W N 1.532 122.715 121.300 -0.195 0.000 2.407 146 W HA -0.056 4.604 4.660 0.000 0.000 0.305 146 W C 1.969 178.517 176.519 0.049 0.000 1.196 146 W CA 0.763 58.035 57.345 -0.121 0.000 1.311 146 W CB -0.269 28.896 29.460 -0.492 0.000 1.135 146 W HN -0.247 nan 8.180 nan 0.000 0.514 147 V N 1.466 121.535 119.914 0.257 0.000 2.287 147 V HA -0.358 3.762 4.120 0.000 0.000 0.248 147 V C 2.473 178.523 176.094 -0.074 0.000 1.053 147 V CA 2.310 64.665 62.300 0.091 0.000 1.027 147 V CB -1.773 30.087 31.823 0.062 0.000 0.646 147 V HN 0.344 nan 8.190 nan 0.000 0.447 148 A N -0.292 122.487 122.820 -0.068 0.000 1.978 148 A HA -0.243 4.077 4.320 0.000 0.000 0.220 148 A C 1.862 179.337 177.584 -0.182 0.000 1.170 148 A CA 2.082 54.057 52.037 -0.102 0.000 0.636 148 A CB -0.499 18.459 19.000 -0.070 0.000 0.810 148 A HN 0.574 nan 8.150 nan 0.000 0.448 149 D N -1.494 118.750 120.400 -0.260 0.000 2.348 149 D HA 0.078 4.718 4.640 0.000 0.000 0.211 149 D C -0.167 175.614 176.300 -0.864 0.000 0.998 149 D CA 0.755 54.457 54.000 -0.497 0.000 0.873 149 D CB -0.046 40.431 40.800 -0.540 0.000 0.925 149 D HN 0.678 nan 8.370 nan 0.000 0.524 150 H N -1.527 117.224 119.070 -0.532 0.000 2.779 150 H HA 0.150 4.706 4.556 0.000 0.000 0.230 150 H C 1.277 176.368 175.328 -0.396 0.000 1.365 150 H CA -0.084 55.613 56.048 -0.586 0.000 1.086 150 H CB 0.153 29.248 29.762 -1.111 0.000 2.038 150 H HN -0.111 nan 8.280 nan 0.000 0.558 151 T N -2.464 111.965 114.554 -0.210 0.000 2.915 151 T HA -0.209 4.141 4.350 0.000 0.000 0.269 151 T C 2.223 176.834 174.700 -0.148 0.000 1.071 151 T CA 1.270 63.281 62.100 -0.148 0.000 1.132 151 T CB -0.151 68.642 68.868 -0.126 0.000 0.878 151 T HN 0.414 nan 8.240 nan 0.000 0.479 152 S N 2.402 118.002 115.700 -0.165 0.000 2.447 152 S HA -0.006 4.464 4.470 0.000 0.000 0.233 152 S C 1.964 176.442 174.600 -0.203 0.000 1.006 152 S CA 0.768 58.869 58.200 -0.165 0.000 0.957 152 S CB -0.988 62.120 63.200 -0.154 0.000 0.773 152 S HN 0.876 nan 8.310 nan 0.000 0.507 153 I N -1.406 119.042 120.570 -0.203 0.000 3.956 153 I HA 0.423 4.593 4.170 0.000 0.000 0.333 153 I C -0.292 175.672 176.117 -0.256 0.000 1.302 153 I CA -0.475 60.674 61.300 -0.252 0.000 1.122 153 I CB 0.295 38.181 38.000 -0.190 0.000 1.013 153 I HN -0.048 nan 8.210 nan 0.000 0.405 154 V N 4.422 124.226 119.914 -0.183 0.000 2.427 154 V HA 0.326 4.446 4.120 0.000 0.000 0.268 154 V C 0.261 176.235 176.094 -0.200 0.000 1.046 154 V CA 0.241 62.456 62.300 -0.141 0.000 0.970 154 V CB 0.829 32.627 31.823 -0.040 0.000 1.001 154 V HN 0.285 nan 8.190 nan 0.000 0.476 155 M N 5.966 125.392 119.600 -0.291 0.000 2.591 155 M HA 0.636 5.116 4.480 0.000 0.000 0.306 155 M C -0.351 175.884 176.300 -0.109 0.000 1.190 155 M CA -0.586 54.508 55.300 -0.343 0.000 0.889 155 M CB 2.563 34.700 32.600 -0.773 0.000 1.728 155 M HN 0.776 nan 8.290 nan 0.000 0.458 156 R N 0.019 120.458 120.500 -0.102 0.000 2.888 156 R HA 0.719 5.059 4.340 0.000 0.000 0.266 156 R C -1.876 174.360 176.300 -0.106 0.000 1.020 156 R CA -0.740 55.266 56.100 -0.158 0.000 0.963 156 R CB 1.354 31.383 30.300 -0.451 0.000 1.197 156 R HN 0.635 nan 8.270 nan 0.000 0.481 157 W N 2.089 123.391 121.300 0.004 0.000 2.335 157 W HA 0.283 4.943 4.660 0.000 0.000 0.307 157 W C -0.680 175.806 176.519 -0.055 0.000 1.117 157 W CA -0.292 57.071 57.345 0.029 0.000 1.228 157 W CB 1.493 30.955 29.460 0.003 0.000 1.240 157 W HN 0.552 nan 8.180 nan 0.000 0.468 158 D N 2.776 123.301 120.400 0.209 0.000 2.517 158 D HA 0.308 4.948 4.640 0.000 0.000 0.263 158 D C 0.979 177.350 176.300 0.118 0.000 1.233 158 D CA -0.259 53.808 54.000 0.111 0.000 0.849 158 D CB 0.553 41.377 40.800 0.039 0.000 1.261 158 D HN 0.643 nan 8.370 nan 0.000 0.516 159 G N 2.088 110.966 108.800 0.130 0.000 2.990 159 G HA2 -0.337 3.623 3.960 0.000 0.000 0.225 159 G HA3 -0.337 3.623 3.960 0.000 0.000 0.225 159 G C 0.258 175.263 174.900 0.175 0.000 1.304 159 G CA 0.797 45.959 45.100 0.103 0.000 0.816 159 G HN 0.808 nan 8.290 nan 0.000 0.528 160 K N -0.004 120.531 120.400 0.224 0.000 2.372 160 K HA 0.858 5.178 4.320 0.000 0.000 0.251 160 K C -0.028 176.756 176.600 0.306 0.000 1.055 160 K CA -0.345 56.115 56.287 0.289 0.000 0.879 160 K CB 1.634 34.238 32.500 0.172 0.000 1.384 160 K HN 1.182 nan 8.250 nan 0.000 0.465 161 A N 0.880 123.826 122.820 0.209 0.000 2.440 161 A HA 0.451 4.771 4.320 0.000 0.000 0.251 161 A C -0.485 177.109 177.584 0.017 0.000 1.089 161 A CA -0.452 51.581 52.037 -0.006 0.000 0.779 161 A CB 0.208 19.200 19.000 -0.013 0.000 1.022 161 A HN 0.367 nan 8.150 nan 0.000 0.492 162 V N 3.778 123.668 119.914 -0.041 0.000 2.577 162 V HA 0.224 4.344 4.120 0.000 0.000 0.303 162 V C 0.252 176.286 176.094 -0.100 0.000 1.042 162 V CA -0.917 61.354 62.300 -0.048 0.000 0.872 162 V CB 1.814 33.618 31.823 -0.032 0.000 0.998 162 V HN 1.019 nan 8.190 nan 0.000 0.423 163 N N 3.174 121.811 118.700 -0.105 0.000 2.431 163 N HA 0.114 4.854 4.740 0.000 0.000 0.265 163 N C -1.256 174.194 175.510 -0.100 0.000 1.184 163 N CA 0.087 53.057 53.050 -0.134 0.000 0.943 163 N CB 0.529 38.935 38.487 -0.134 0.000 1.080 163 N HN 0.758 nan 8.380 nan 0.000 0.477 164 D N 5.359 125.701 120.400 -0.098 0.000 2.381 164 D HA 0.221 4.861 4.640 0.000 0.000 0.245 164 D C -2.027 174.244 176.300 -0.048 0.000 1.297 164 D CA -1.691 52.269 54.000 -0.066 0.000 0.931 164 D CB 1.446 42.209 40.800 -0.063 0.000 1.334 164 D HN 0.344 nan 8.370 nan 0.000 0.535 165 P HA -0.019 nan 4.420 nan 0.000 0.226 165 P C 0.398 177.690 177.300 -0.012 0.000 1.153 165 P CA 0.532 63.609 63.100 -0.037 0.000 0.777 165 P CB 0.508 32.174 31.700 -0.057 0.000 0.794 166 D N -0.361 120.034 120.400 -0.008 0.000 2.363 166 D HA -0.047 4.594 4.640 0.000 0.000 0.226 166 D C 1.819 178.145 176.300 0.042 0.000 1.020 166 D CA 0.679 54.686 54.000 0.012 0.000 0.892 166 D CB -0.266 40.538 40.800 0.006 0.000 0.900 166 D HN 0.294 nan 8.370 nan 0.000 0.531 167 S N -0.520 115.211 115.700 0.052 0.000 2.496 167 S HA 0.136 4.606 4.470 0.000 0.000 0.224 167 S C 1.196 175.927 174.600 0.220 0.000 0.996 167 S CA -0.247 58.015 58.200 0.103 0.000 0.927 167 S CB 0.152 63.389 63.200 0.062 0.000 0.774 167 S HN 0.136 nan 8.310 nan 0.000 0.524 168 A N 1.924 124.852 122.820 0.180 0.000 2.347 168 A HA 0.565 4.885 4.320 0.000 0.000 0.287 168 A C 0.002 177.695 177.584 0.181 0.000 1.199 168 A CA -0.514 51.650 52.037 0.212 0.000 0.851 168 A CB 0.186 19.151 19.000 -0.057 0.000 1.118 168 A HN 0.483 nan 8.150 nan 0.000 0.525 169 K N 1.854 122.462 120.400 0.347 0.000 2.371 169 K HA 0.407 4.727 4.320 0.000 0.000 0.251 169 K C -0.986 175.816 176.600 0.337 0.000 0.934 169 K CA -0.662 55.781 56.287 0.260 0.000 0.798 169 K CB 1.918 34.538 32.500 0.201 0.000 1.204 169 K HN 0.686 nan 8.250 nan 0.000 0.427 170 c N 2.245 120.981 118.600 0.227 0.000 2.642 170 c HA 0.173 4.743 4.570 0.000 0.000 0.420 170 c C 1.175 175.364 174.090 0.165 0.000 1.349 170 c CA -0.635 55.822 56.329 0.213 0.000 1.821 170 c CB -0.722 41.870 42.510 0.137 0.000 2.637 170 c HN 0.831 nan 8.230 nan 0.000 0.605 171 A N 3.455 126.362 122.820 0.146 0.000 2.540 171 A HA 0.458 4.778 4.320 0.000 0.000 0.239 171 A C 1.403 179.028 177.584 0.068 0.000 1.061 171 A CA 0.879 52.965 52.037 0.082 0.000 0.758 171 A CB -0.577 18.451 19.000 0.047 0.000 0.991 171 A HN 2.265 nan 8.150 nan 0.000 0.502 172 G N 1.561 110.393 108.800 0.053 0.000 5.045 172 G HA2 -0.358 3.602 3.960 0.000 0.000 0.229 172 G HA3 -0.358 3.602 3.960 0.000 0.000 0.229 172 G C 1.534 176.461 174.900 0.046 0.000 1.440 172 G CA 1.179 46.304 45.100 0.042 0.000 0.936 172 G HN 2.085 nan 8.290 nan 0.000 0.690 173 T N -1.288 113.297 114.554 0.052 0.000 2.995 173 T HA 0.108 4.458 4.350 0.000 0.000 0.269 173 T C 1.460 176.193 174.700 0.055 0.000 1.091 173 T CA 1.584 63.713 62.100 0.048 0.000 1.128 173 T CB -0.193 68.704 68.868 0.048 0.000 0.891 173 T HN 1.310 nan 8.240 nan 0.000 0.492 174 N N 1.274 120.018 118.700 0.072 0.000 2.863 174 N HA -0.140 4.600 4.740 0.000 0.000 0.245 174 N C -0.059 175.496 175.510 0.075 0.000 1.001 174 N CA 1.428 54.526 53.050 0.080 0.000 0.901 174 N CB -2.042 36.483 38.487 0.065 0.000 1.124 174 N HN 0.930 nan 8.380 nan 0.000 0.582 175 T N -1.384 113.211 114.554 0.069 0.000 2.919 175 T HA 0.439 4.789 4.350 0.000 0.000 0.302 175 T C -2.541 172.198 174.700 0.065 0.000 1.031 175 T CA -1.235 60.898 62.100 0.056 0.000 1.127 175 T CB 1.482 70.378 68.868 0.047 0.000 0.952 175 T HN -0.087 nan 8.240 nan 0.000 0.540 176 P HA 0.114 nan 4.420 nan 0.000 0.264 176 P C 1.131 178.448 177.300 0.029 0.000 1.193 176 P CA -0.344 62.781 63.100 0.042 0.000 0.763 176 P CB 0.474 32.188 31.700 0.022 0.000 0.810 177 V N 4.880 124.803 119.914 0.015 0.000 2.392 177 V HA -0.286 3.834 4.120 0.000 0.000 0.249 177 V C 2.381 178.456 176.094 -0.033 0.000 1.059 177 V CA 2.327 64.611 62.300 -0.027 0.000 1.051 177 V CB -1.099 30.634 31.823 -0.150 0.000 0.658 177 V HN 0.663 nan 8.190 nan 0.000 0.455 178 R N 1.357 121.837 120.500 -0.032 0.000 2.189 178 R HA -0.005 4.335 4.340 0.000 0.000 0.223 178 R C 1.918 178.208 176.300 -0.017 0.000 1.092 178 R CA 1.473 57.556 56.100 -0.028 0.000 0.989 178 R CB -0.533 29.748 30.300 -0.032 0.000 0.876 178 R HN 0.410 nan 8.270 nan 0.000 0.457 179 A N 1.416 124.232 122.820 -0.006 0.000 2.208 179 A HA 0.201 4.521 4.320 0.000 0.000 0.209 179 A C 0.751 178.338 177.584 0.006 0.000 1.161 179 A CA -0.125 51.911 52.037 -0.000 0.000 0.782 179 A CB 0.218 19.221 19.000 0.005 0.000 0.816 179 A HN 0.117 nan 8.150 nan 0.000 0.477 180 V N 2.227 122.147 119.914 0.009 0.000 2.585 180 V HA 0.204 4.324 4.120 0.000 0.000 0.296 180 V C 1.009 177.112 176.094 0.014 0.000 1.035 180 V CA 0.623 62.934 62.300 0.018 0.000 1.084 180 V CB 0.744 32.582 31.823 0.025 0.000 0.953 180 V HN 0.583 nan 8.190 nan 0.000 0.483 181 T N 0.985 115.549 114.554 0.016 0.000 2.837 181 T HA 0.306 4.656 4.350 0.000 0.000 0.285 181 T C 0.878 175.589 174.700 0.019 0.000 0.984 181 T CA -0.519 61.590 62.100 0.014 0.000 1.049 181 T CB 1.489 70.364 68.868 0.012 0.000 0.947 181 T HN 0.769 nan 8.240 nan 0.000 0.472 182 E N 1.983 122.194 120.200 0.018 0.000 2.118 182 E HA -0.166 4.184 4.350 0.000 0.000 0.195 182 E C 2.225 178.838 176.600 0.020 0.000 0.992 182 E CA 1.180 57.593 56.400 0.022 0.000 0.804 182 E CB -0.416 29.297 29.700 0.022 0.000 0.741 182 E HN 0.899 nan 8.360 nan 0.000 0.458 183 A N 0.772 123.602 122.820 0.017 0.000 2.019 183 A HA -0.179 4.142 4.320 0.000 0.000 0.219 183 A C 2.220 179.815 177.584 0.017 0.000 1.164 183 A CA 1.794 53.840 52.037 0.016 0.000 0.644 183 A CB -0.547 18.460 19.000 0.013 0.000 0.805 183 A HN 0.411 nan 8.150 nan 0.000 0.449 184 S N -0.549 115.162 115.700 0.019 0.000 2.522 184 S HA 0.031 4.501 4.470 0.000 0.000 0.227 184 S C 0.991 175.606 174.600 0.026 0.000 0.986 184 S CA 0.745 58.958 58.200 0.022 0.000 0.929 184 S CB -1.008 62.206 63.200 0.023 0.000 0.769 184 S HN 0.729 nan 8.310 nan 0.000 0.529 185 T N -0.548 114.022 114.554 0.027 0.000 2.934 185 T HA 0.650 5.000 4.350 0.000 0.000 0.283 185 T C -0.401 174.315 174.700 0.027 0.000 1.005 185 T CA -0.684 61.435 62.100 0.031 0.000 1.041 185 T CB 1.673 70.563 68.868 0.036 0.000 1.042 185 T HN 0.096 nan 8.240 nan 0.000 0.505 186 S N 1.322 117.039 115.700 0.028 0.000 2.538 186 S HA 0.557 5.027 4.470 0.000 0.000 0.288 186 S C -2.011 172.603 174.600 0.024 0.000 1.108 186 S CA -1.899 56.315 58.200 0.023 0.000 0.971 186 S CB 1.847 65.059 63.200 0.021 0.000 1.041 186 S HN 0.654 nan 8.310 nan 0.000 0.483 187 P HA 0.024 nan 4.420 nan 0.000 0.231 187 P C 0.854 178.164 177.300 0.016 0.000 1.168 187 P CA 0.555 63.666 63.100 0.019 0.000 0.779 187 P CB -0.027 31.683 31.700 0.016 0.000 0.844 188 S N -1.223 114.486 115.700 0.015 0.000 2.556 188 S HA 0.162 4.632 4.470 0.000 0.000 0.216 188 S C 1.113 175.722 174.600 0.014 0.000 0.970 188 S CA -0.205 58.002 58.200 0.013 0.000 0.912 188 S CB -0.482 62.725 63.200 0.011 0.000 0.790 188 S HN 0.066 nan 8.310 nan 0.000 0.504 189 K N 1.419 121.830 120.400 0.018 0.000 3.127 189 K HA 0.406 4.726 4.320 0.000 0.000 0.236 189 K C -0.898 175.717 176.600 0.024 0.000 1.271 189 K CA -0.300 55.999 56.287 0.020 0.000 1.224 189 K CB -0.122 32.392 32.500 0.023 0.000 1.482 189 K HN 0.368 nan 8.250 nan 0.000 0.435 190 c N 0.000 118.612 118.600 0.020 0.000 2.653 190 c HA 0.000 4.570 4.570 0.000 0.000 0.325 190 c CA 0.000 56.342 56.329 0.022 0.000 1.963 190 c CB 0.000 42.524 42.510 0.024 0.000 2.134 190 c HN 0.000 nan 8.230 nan 0.000 0.568