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 2j92_1_B DATA FIRST_RESID 7 DATA SEQUENCE DLQKMVMGNT KPVELILDGK TVAICCATGV FGTAYLVPRH LFAEQYDKIM DATA SEQUENCE LDGRAMTDSD YRVFEFEXXX XXXXXLSDAA LMVLHRGNKV RDITKHFRDT DATA SEQUENCE ARMKKGTPVV GVVNNADVGR LIFSGEALTY KDIVXXXXXX XMPGLFAYKA DATA SEQUENCE ATRAGYAGGA VLAKDGADTF IVGTHSAGGN GVGYCSCVSR SMLQKMKAHV 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.217 176.300 -0.138 0.000 2.045 7 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 7 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 8 L N 1.534 122.645 121.223 -0.187 0.000 2.042 8 L HA -0.072 4.239 4.340 -0.049 0.000 0.210 8 L C 2.263 179.001 176.870 -0.221 0.000 1.076 8 L CA 2.129 56.800 54.840 -0.281 0.000 0.749 8 L CB -0.348 41.532 42.059 -0.298 0.000 0.893 8 L HN 0.363 nan 8.230 nan 0.000 0.432 9 Q N -0.713 118.980 119.800 -0.179 0.000 2.077 9 Q HA -0.321 3.989 4.340 -0.049 0.000 0.206 9 Q C 2.339 178.260 176.000 -0.133 0.000 0.989 9 Q CA 2.369 58.075 55.803 -0.162 0.000 0.853 9 Q CB -0.183 28.467 28.738 -0.146 0.000 0.907 9 Q HN 0.492 nan 8.270 nan 0.000 0.418 10 K N 0.165 120.499 120.400 -0.110 0.000 2.057 10 K HA -0.128 4.163 4.320 -0.049 0.000 0.206 10 K C 2.104 178.657 176.600 -0.078 0.000 1.050 10 K CA 1.097 57.334 56.287 -0.083 0.000 0.935 10 K CB 0.003 32.464 32.500 -0.065 0.000 0.715 10 K HN 0.142 nan 8.250 nan 0.000 0.439 11 M N 0.212 119.755 119.600 -0.094 0.000 2.065 11 M HA -0.208 4.243 4.480 -0.049 0.000 0.259 11 M C 2.122 178.380 176.300 -0.071 0.000 1.069 11 M CA 1.601 56.854 55.300 -0.079 0.000 1.110 11 M CB -0.201 32.330 32.600 -0.116 0.000 1.328 11 M HN 0.010 nan 8.290 nan 0.000 0.405 12 V N 0.055 119.906 119.914 -0.105 0.000 2.343 12 V HA -0.294 3.796 4.120 -0.049 0.000 0.247 12 V C 2.380 178.435 176.094 -0.065 0.000 1.051 12 V CA 1.844 64.091 62.300 -0.088 0.000 1.036 12 V CB -0.657 31.083 31.823 -0.138 0.000 0.654 12 V HN 0.519 nan 8.190 nan 0.000 0.451 13 M N 1.733 121.287 119.600 -0.077 0.000 2.159 13 M HA -0.038 4.413 4.480 -0.049 0.000 0.263 13 M C 1.908 178.190 176.300 -0.030 0.000 1.063 13 M CA 2.069 57.332 55.300 -0.061 0.000 1.110 13 M CB -1.247 31.311 32.600 -0.071 0.000 1.374 13 M HN 0.261 nan 8.290 nan 0.000 0.411 14 G N -0.704 108.080 108.800 -0.027 0.000 2.471 14 G HA2 -0.202 3.728 3.960 -0.049 0.000 0.219 14 G HA3 -0.202 3.728 3.960 -0.049 0.000 0.219 14 G C 1.270 176.176 174.900 0.010 0.000 1.125 14 G CA 0.845 45.940 45.100 -0.007 0.000 0.775 14 G HN 0.506 nan 8.290 nan 0.000 0.548 15 N N -0.369 118.334 118.700 0.006 0.000 2.282 15 N HA 0.086 4.797 4.740 -0.049 0.000 0.185 15 N C 0.203 175.751 175.510 0.062 0.000 1.099 15 N CA 0.168 53.228 53.050 0.017 0.000 0.878 15 N CB 0.444 38.926 38.487 -0.008 0.000 0.993 15 N HN 0.020 nan 8.380 nan 0.000 0.481 16 T N 1.776 116.358 114.554 0.047 0.000 2.749 16 T HA 0.286 4.606 4.350 -0.049 0.000 0.295 16 T C 0.029 174.771 174.700 0.071 0.000 0.936 16 T CA -0.187 61.950 62.100 0.062 0.000 1.060 16 T CB 1.044 69.919 68.868 0.012 0.000 0.904 16 T HN -0.160 nan 8.240 nan 0.000 0.500 17 K N 4.002 124.461 120.400 0.098 0.000 2.318 17 K HA 0.487 4.778 4.320 -0.049 0.000 0.249 17 K C -2.773 173.841 176.600 0.024 0.000 0.942 17 K CA -2.691 53.630 56.287 0.057 0.000 0.808 17 K CB 1.998 34.531 32.500 0.055 0.000 1.189 17 K HN 0.276 nan 8.250 nan 0.000 0.428 18 P HA 0.218 nan 4.420 nan 0.000 0.280 18 P C -0.557 176.731 177.300 -0.021 0.000 1.244 18 P CA -0.420 62.682 63.100 0.003 0.000 0.784 18 P CB 0.983 32.684 31.700 0.003 0.000 0.913 19 V N 3.847 123.753 119.914 -0.012 0.000 2.604 19 V HA 0.399 4.490 4.120 -0.049 0.000 0.305 19 V C -0.138 175.928 176.094 -0.046 0.000 1.043 19 V CA -0.484 61.788 62.300 -0.045 0.000 0.888 19 V CB 1.901 33.708 31.823 -0.027 0.000 0.995 19 V HN 0.482 nan 8.190 nan 0.000 0.429 20 E N 3.642 123.791 120.200 -0.084 0.000 2.246 20 E HA 0.582 4.902 4.350 -0.049 0.000 0.266 20 E C -1.295 175.221 176.600 -0.139 0.000 0.880 20 E CA -0.416 55.938 56.400 -0.077 0.000 0.762 20 E CB 2.139 31.811 29.700 -0.047 0.000 1.180 20 E HN 0.527 nan 8.360 nan 0.000 0.416 21 L N 3.857 124.992 121.223 -0.147 0.000 2.276 21 L HA 0.477 4.788 4.340 -0.049 0.000 0.286 21 L C -0.399 176.429 176.870 -0.071 0.000 1.061 21 L CA -0.776 53.939 54.840 -0.209 0.000 0.807 21 L CB 0.379 42.307 42.059 -0.218 0.000 1.177 21 L HN 0.382 nan 8.230 nan 0.000 0.429 22 I N 4.695 125.243 120.570 -0.037 0.000 2.441 22 I HA 0.410 4.550 4.170 -0.049 0.000 0.295 22 I C -0.436 175.724 176.117 0.071 0.000 0.994 22 I CA -0.655 60.655 61.300 0.017 0.000 1.144 22 I CB 2.012 40.015 38.000 0.005 0.000 1.314 22 I HN 0.395 nan 8.210 nan 0.000 0.445 23 L N 5.952 127.206 121.223 0.052 0.000 2.518 23 L HA 0.450 4.761 4.340 -0.049 0.000 0.262 23 L C -0.440 176.446 176.870 0.026 0.000 0.982 23 L CA 0.305 55.174 54.840 0.048 0.000 0.873 23 L CB 0.445 42.533 42.059 0.049 0.000 1.198 23 L HN 0.595 nan 8.230 nan 0.000 0.427 24 D N 4.394 124.806 120.400 0.020 0.000 2.760 24 D HA -0.160 4.450 4.640 -0.049 0.000 0.244 24 D C 0.967 177.274 176.300 0.011 0.000 1.096 24 D CA 1.328 55.335 54.000 0.012 0.000 0.716 24 D CB -0.632 40.173 40.800 0.008 0.000 1.075 24 D HN 1.239 nan 8.370 nan 0.000 0.434 25 G N -0.651 108.157 108.800 0.012 0.000 2.258 25 G HA2 -0.121 3.809 3.960 -0.049 0.000 0.274 25 G HA3 -0.121 3.809 3.960 -0.049 0.000 0.274 25 G C 0.295 175.199 174.900 0.008 0.000 1.021 25 G CA 1.568 46.673 45.100 0.009 0.000 0.798 25 G HN 1.009 nan 8.290 nan 0.000 0.507 26 K N -0.324 120.082 120.400 0.010 0.000 2.443 26 K HA 0.819 5.110 4.320 -0.049 0.000 0.252 26 K C 0.015 176.621 176.600 0.010 0.000 0.933 26 K CA 0.104 56.397 56.287 0.009 0.000 0.792 26 K CB 1.220 33.726 32.500 0.010 0.000 1.185 26 K HN 0.576 nan 8.250 nan 0.000 0.425 27 T N 2.413 116.970 114.554 0.005 0.000 2.752 27 T HA 0.259 4.579 4.350 -0.049 0.000 0.295 27 T C 1.360 176.065 174.700 0.009 0.000 0.923 27 T CA 0.372 62.473 62.100 0.002 0.000 1.112 27 T CB 0.219 69.087 68.868 -0.000 0.000 0.884 27 T HN 0.932 nan 8.240 nan 0.000 0.525 28 V N 0.720 120.642 119.914 0.013 0.000 3.660 28 V HA 0.770 4.861 4.120 -0.049 0.000 0.276 28 V C 0.503 176.610 176.094 0.022 0.000 1.317 28 V CA 0.196 62.509 62.300 0.022 0.000 1.097 28 V CB -0.820 31.025 31.823 0.037 0.000 0.863 28 V HN 0.946 nan 8.190 nan 0.000 0.438 29 A N 0.797 123.624 122.820 0.012 0.000 2.590 29 A HA 0.781 5.071 4.320 -0.049 0.000 0.294 29 A C -1.170 176.418 177.584 0.007 0.000 1.046 29 A CA -0.191 51.856 52.037 0.017 0.000 0.684 29 A CB 1.253 20.270 19.000 0.029 0.000 1.279 29 A HN 1.114 nan 8.150 nan 0.000 0.415 30 I N -1.459 119.128 120.570 0.029 0.000 2.969 30 I HA 0.956 5.097 4.170 -0.049 0.000 0.307 30 I C -0.208 175.953 176.117 0.074 0.000 1.149 30 I CA -0.685 60.637 61.300 0.036 0.000 1.008 30 I CB 1.955 39.980 38.000 0.042 0.000 1.232 30 I HN 1.706 nan 8.210 nan 0.000 0.435 31 C N 1.248 120.597 119.300 0.081 0.000 3.253 31 C HA 0.778 5.209 4.460 -0.049 0.000 0.361 31 C C -0.651 174.404 174.990 0.107 0.000 1.498 31 C CA -0.749 58.344 59.018 0.125 0.000 1.163 31 C CB 0.907 28.736 27.740 0.149 0.000 1.687 31 C HN 1.140 nan 8.230 nan 0.000 0.430 32 C N 1.252 120.628 119.300 0.127 0.000 2.595 32 C HA 0.992 5.422 4.460 -0.049 0.000 0.338 32 C C 0.373 175.425 174.990 0.103 0.000 1.219 32 C CA 0.367 59.444 59.018 0.099 0.000 1.811 32 C CB 1.102 28.902 27.740 0.100 0.000 2.313 32 C HN 1.455 nan 8.230 nan 0.000 0.499 33 A N 0.712 123.589 122.820 0.095 0.000 2.353 33 A HA 0.703 4.994 4.320 -0.049 0.000 0.299 33 A C -0.455 177.259 177.584 0.216 0.000 1.089 33 A CA -0.110 52.005 52.037 0.130 0.000 0.736 33 A CB 0.641 19.655 19.000 0.024 0.000 1.195 33 A HN 0.815 nan 8.150 nan 0.000 0.447 34 T N 2.448 117.124 114.554 0.204 0.000 2.832 34 T HA 0.499 4.820 4.350 -0.049 0.000 0.313 34 T C 0.732 175.483 174.700 0.085 0.000 1.035 34 T CA 0.193 62.385 62.100 0.153 0.000 0.950 34 T CB 0.891 69.837 68.868 0.131 0.000 0.984 34 T HN 0.977 nan 8.240 nan 0.000 0.486 35 G N 1.314 110.085 108.800 -0.047 0.000 2.398 35 G HA2 0.362 4.293 3.960 -0.049 0.000 0.246 35 G HA3 0.362 4.293 3.960 -0.049 0.000 0.246 35 G C 1.049 175.800 174.900 -0.249 0.000 1.289 35 G CA -0.472 44.298 45.100 -0.550 0.000 0.869 35 G HN 0.694 nan 8.290 nan 0.000 0.543 36 V N 0.169 119.893 119.914 -0.317 0.000 3.473 36 V HA 0.628 4.718 4.120 -0.049 0.000 0.253 36 V C 0.241 176.352 176.094 0.030 0.000 1.340 36 V CA 0.605 62.861 62.300 -0.075 0.000 1.103 36 V CB -1.000 30.777 31.823 -0.076 0.000 0.881 36 V HN 1.104 nan 8.190 nan 0.000 0.451 37 F N -2.253 117.621 119.950 -0.127 0.000 2.765 37 F HA 0.799 5.297 4.527 -0.048 0.000 0.313 37 F C 0.447 176.182 175.800 -0.107 0.000 1.136 37 F CA -0.613 57.332 58.000 -0.092 0.000 0.952 37 F CB 0.301 39.260 39.000 -0.068 0.000 1.268 37 F HN 0.676 nan 8.300 nan 0.000 0.441 38 G N 1.994 110.929 108.800 0.224 0.000 2.685 38 G HA2 -0.225 3.706 3.960 -0.049 0.000 0.329 38 G HA3 -0.225 3.706 3.960 -0.049 0.000 0.329 38 G C 0.635 175.517 174.900 -0.029 0.000 1.271 38 G CA 1.869 47.054 45.100 0.141 0.000 1.003 38 G HN 2.190 nan 8.290 nan 0.000 0.549 39 T N -1.877 112.664 114.554 -0.020 0.000 3.266 39 T HA 0.727 5.048 4.350 -0.049 0.000 0.278 39 T C 0.296 174.993 174.700 -0.004 0.000 1.010 39 T CA 1.060 63.183 62.100 0.037 0.000 0.909 39 T CB 0.601 69.561 68.868 0.154 0.000 1.122 39 T HN 1.797 nan 8.240 nan 0.000 0.536 40 A N 1.449 124.038 122.820 -0.385 0.000 2.290 40 A HA 0.739 5.030 4.320 -0.049 0.000 0.310 40 A C -1.214 176.059 177.584 -0.518 0.000 1.202 40 A CA -0.650 51.110 52.037 -0.461 0.000 0.837 40 A CB 0.471 18.812 19.000 -1.098 0.000 1.139 40 A HN 0.501 nan 8.150 nan 0.000 0.509 41 Y N 1.193 121.359 120.300 -0.223 0.000 2.442 41 Y HA 0.466 4.984 4.550 -0.054 0.000 0.344 41 Y C -0.079 175.763 175.900 -0.097 0.000 0.976 41 Y CA -0.813 57.203 58.100 -0.140 0.000 1.040 41 Y CB 1.753 40.153 38.460 -0.100 0.000 1.228 41 Y HN 0.550 nan 8.280 nan 0.000 0.451 42 L N 4.751 126.037 121.223 0.104 0.000 2.319 42 L HA 0.610 4.920 4.340 -0.049 0.000 0.280 42 L C -0.145 176.767 176.870 0.070 0.000 1.099 42 L CA -0.601 54.300 54.840 0.102 0.000 0.828 42 L CB 0.364 42.503 42.059 0.133 0.000 1.150 42 L HN 0.546 nan 8.230 nan 0.000 0.442 43 V N 1.770 121.668 119.914 -0.026 0.000 3.160 43 V HA 0.649 4.740 4.120 -0.049 0.000 0.310 43 V C -2.777 173.263 176.094 -0.090 0.000 1.181 43 V CA -2.695 59.547 62.300 -0.098 0.000 1.047 43 V CB 1.917 33.515 31.823 -0.375 0.000 1.068 43 V HN 0.452 nan 8.190 nan 0.000 0.441 44 P HA 0.348 nan 4.420 nan 0.000 0.276 44 P C 0.454 177.774 177.300 0.033 0.000 1.264 44 P CA -0.203 62.946 63.100 0.081 0.000 0.769 44 P CB 0.752 32.552 31.700 0.166 0.000 0.840 45 R N 3.635 124.152 120.500 0.028 0.000 2.091 45 R HA -0.193 4.117 4.340 -0.049 0.000 0.238 45 R C 1.616 177.955 176.300 0.065 0.000 1.136 45 R CA 1.790 57.876 56.100 -0.023 0.000 0.959 45 R CB -0.458 29.823 30.300 -0.031 0.000 0.856 45 R HN 0.640 nan 8.270 nan 0.000 0.437 46 H N 0.507 119.642 119.070 0.109 0.000 2.319 46 H HA -0.148 4.378 4.556 -0.050 0.000 0.299 46 H C 2.292 177.733 175.328 0.188 0.000 1.092 46 H CA 1.755 57.879 56.048 0.126 0.000 1.302 46 H CB -0.214 29.599 29.762 0.084 0.000 1.373 46 H HN 0.212 nan 8.280 nan 0.000 0.497 47 L N 0.038 121.472 121.223 0.351 0.000 2.079 47 L HA -0.205 4.106 4.340 -0.049 0.000 0.210 47 L C 1.877 178.968 176.870 0.369 0.000 1.081 47 L CA 0.905 55.936 54.840 0.318 0.000 0.752 47 L CB -0.392 41.845 42.059 0.297 0.000 0.896 47 L HN 0.136 nan 8.230 nan 0.000 0.433 48 F N -0.434 119.592 119.950 0.127 0.000 2.816 48 F HA 0.017 4.513 4.527 -0.052 0.000 0.302 48 F C 1.918 177.867 175.800 0.249 0.000 1.178 48 F CA 0.459 58.584 58.000 0.208 0.000 1.421 48 F CB -0.729 38.346 39.000 0.124 0.000 1.114 48 F HN -0.007 nan 8.300 nan 0.000 0.573 49 A N -1.738 121.272 122.820 0.317 0.000 2.252 49 A HA 0.145 4.435 4.320 -0.049 0.000 0.213 49 A C 1.317 178.985 177.584 0.139 0.000 1.188 49 A CA -0.030 52.113 52.037 0.177 0.000 0.863 49 A CB 0.011 19.075 19.000 0.107 0.000 0.893 49 A HN 0.012 nan 8.150 nan 0.000 0.495 50 E N 0.323 120.641 120.200 0.196 0.000 2.435 50 E HA 0.080 4.401 4.350 -0.049 0.000 0.254 50 E C -0.081 176.560 176.600 0.069 0.000 1.289 50 E CA -0.134 56.353 56.400 0.146 0.000 0.983 50 E CB 0.127 29.933 29.700 0.178 0.000 1.010 50 E HN 0.500 nan 8.360 nan 0.000 0.509 51 Q N 0.683 120.501 119.800 0.031 0.000 2.303 51 Q HA 0.326 4.636 4.340 -0.049 0.000 0.257 51 Q C -1.585 174.412 176.000 -0.006 0.000 0.941 51 Q CA -0.450 55.305 55.803 -0.081 0.000 0.931 51 Q CB 0.325 29.036 28.738 -0.045 0.000 1.215 51 Q HN 0.463 nan 8.270 nan 0.000 0.437 52 Y N 1.104 121.383 120.300 -0.035 0.000 2.592 52 Y HA 0.379 4.902 4.550 -0.046 0.000 0.334 52 Y C -0.805 175.070 175.900 -0.042 0.000 1.136 52 Y CA -1.236 56.836 58.100 -0.046 0.000 1.042 52 Y CB 0.841 39.254 38.460 -0.079 0.000 1.325 52 Y HN 0.445 nan 8.280 nan 0.000 0.457 53 D N 1.259 121.761 120.400 0.171 0.000 2.201 53 D HA 0.127 4.738 4.640 -0.049 0.000 0.209 53 D C -0.214 176.201 176.300 0.191 0.000 0.961 53 D CA 1.116 55.177 54.000 0.101 0.000 0.861 53 D CB 0.503 41.334 40.800 0.052 0.000 0.997 53 D HN 0.600 nan 8.370 nan 0.000 0.486 54 K N -0.288 120.237 120.400 0.208 0.000 2.499 54 K HA 0.605 4.895 4.320 -0.049 0.000 0.277 54 K C -0.888 175.697 176.600 -0.026 0.000 1.025 54 K CA -0.670 55.689 56.287 0.120 0.000 0.900 54 K CB 2.675 35.209 32.500 0.055 0.000 1.494 54 K HN -0.192 nan 8.250 nan 0.000 0.442 55 I N 1.496 122.015 120.570 -0.085 0.000 2.647 55 I HA 0.363 4.504 4.170 -0.049 0.000 0.295 55 I C -0.927 175.119 176.117 -0.118 0.000 1.078 55 I CA -1.095 60.079 61.300 -0.211 0.000 1.048 55 I CB 1.937 39.704 38.000 -0.389 0.000 1.239 55 I HN 0.306 nan 8.210 nan 0.000 0.421 56 M N 6.175 125.701 119.600 -0.123 0.000 2.101 56 M HA 0.381 4.832 4.480 -0.049 0.000 0.340 56 M C -0.999 175.238 176.300 -0.104 0.000 1.057 56 M CA -0.638 54.612 55.300 -0.084 0.000 0.984 56 M CB 1.213 33.778 32.600 -0.058 0.000 1.560 56 M HN 0.298 nan 8.290 nan 0.000 0.435 57 L N 4.858 126.016 121.223 -0.108 0.000 2.295 57 L HA 0.369 4.679 4.340 -0.049 0.000 0.281 57 L C -0.055 176.755 176.870 -0.098 0.000 1.018 57 L CA 0.551 55.303 54.840 -0.146 0.000 0.841 57 L CB 0.580 42.497 42.059 -0.237 0.000 1.218 57 L HN 0.809 nan 8.230 nan 0.000 0.424 58 D N 4.287 124.646 120.400 -0.069 0.000 2.708 58 D HA -0.172 4.439 4.640 -0.049 0.000 0.236 58 D C 1.124 177.411 176.300 -0.022 0.000 1.146 58 D CA 1.718 55.699 54.000 -0.031 0.000 0.662 58 D CB -0.942 39.848 40.800 -0.016 0.000 1.059 58 D HN 1.321 nan 8.370 nan 0.000 0.428 59 G N -0.140 108.644 108.800 -0.026 0.000 2.162 59 G HA2 -0.388 3.542 3.960 -0.049 0.000 0.260 59 G HA3 -0.388 3.542 3.960 -0.049 0.000 0.260 59 G C 0.328 175.220 174.900 -0.015 0.000 0.976 59 G CA 0.453 45.543 45.100 -0.016 0.000 0.655 59 G HN 0.725 nan 8.290 nan 0.000 0.533 60 R N 0.437 120.923 120.500 -0.023 0.000 2.338 60 R HA 0.685 4.995 4.340 -0.049 0.000 0.317 60 R C 0.483 176.774 176.300 -0.015 0.000 0.968 60 R CA -0.001 56.091 56.100 -0.013 0.000 0.849 60 R CB 0.831 31.124 30.300 -0.011 0.000 1.128 60 R HN 0.551 nan 8.270 nan 0.000 0.448 61 A N 6.204 129.024 122.820 -0.001 0.000 2.409 61 A HA 0.401 4.692 4.320 -0.049 0.000 0.267 61 A C -0.275 177.324 177.584 0.025 0.000 1.127 61 A CA 0.029 52.070 52.037 0.006 0.000 0.795 61 A CB 0.320 19.326 19.000 0.010 0.000 1.061 61 A HN 0.775 nan 8.150 nan 0.000 0.502 62 M N 2.224 121.848 119.600 0.040 0.000 2.484 62 M HA 0.411 4.861 4.480 -0.049 0.000 0.289 62 M C -0.172 176.203 176.300 0.126 0.000 1.206 62 M CA -0.496 54.864 55.300 0.099 0.000 0.892 62 M CB 2.758 35.455 32.600 0.161 0.000 1.712 62 M HN 0.816 nan 8.290 nan 0.000 0.462 63 T N -4.027 110.571 114.554 0.073 0.000 2.927 63 T HA 0.375 4.695 4.350 -0.049 0.000 0.286 63 T C 0.414 174.955 174.700 -0.265 0.000 1.040 63 T CA -0.806 61.299 62.100 0.009 0.000 1.010 63 T CB 1.481 70.343 68.868 -0.010 0.000 1.177 63 T HN 0.614 nan 8.240 nan 0.000 0.546 64 D N 0.782 121.009 120.400 -0.289 0.000 2.265 64 D HA -0.105 4.505 4.640 -0.049 0.000 0.208 64 D C 2.028 178.028 176.300 -0.501 0.000 0.977 64 D CA 1.638 55.288 54.000 -0.584 0.000 0.871 64 D CB -0.069 40.604 40.800 -0.212 0.000 0.925 64 D HN 0.701 nan 8.370 nan 0.000 0.485 65 S N -0.155 115.397 115.700 -0.246 0.000 2.607 65 S HA -0.044 4.396 4.470 -0.049 0.000 0.224 65 S C 1.093 175.713 174.600 0.033 0.000 0.969 65 S CA 0.293 58.448 58.200 -0.074 0.000 0.927 65 S CB 0.311 63.495 63.200 -0.025 0.000 0.772 65 S HN 0.057 nan 8.310 nan 0.000 0.533 66 D N 0.339 120.645 120.400 -0.156 0.000 2.369 66 D HA 0.232 4.843 4.640 -0.049 0.000 0.211 66 D C -0.032 176.035 176.300 -0.389 0.000 1.077 66 D CA 0.271 54.248 54.000 -0.037 0.000 0.842 66 D CB 0.406 41.242 40.800 0.060 0.000 0.947 66 D HN 0.706 nan 8.370 nan 0.000 0.509 67 Y N -2.570 117.427 120.300 -0.505 0.000 2.713 67 Y HA 0.645 5.167 4.550 -0.046 0.000 0.335 67 Y C -0.569 175.170 175.900 -0.268 0.000 1.222 67 Y CA -1.608 56.151 58.100 -0.568 0.000 1.061 67 Y CB 0.431 38.772 38.460 -0.199 0.000 1.314 67 Y HN -0.235 nan 8.280 nan 0.000 0.453 68 R N 0.206 120.784 120.500 0.130 0.000 2.740 68 R HA 0.909 5.220 4.340 -0.049 0.000 0.282 68 R C -2.023 174.292 176.300 0.024 0.000 0.969 68 R CA -0.569 55.543 56.100 0.021 0.000 0.918 68 R CB 1.445 31.694 30.300 -0.086 0.000 1.175 68 R HN 0.897 nan 8.270 nan 0.000 0.464 69 V N 2.696 122.521 119.914 -0.148 0.000 2.448 69 V HA 0.682 4.773 4.120 -0.049 0.000 0.295 69 V C -1.046 174.823 176.094 -0.376 0.000 1.025 69 V CA -0.842 61.389 62.300 -0.115 0.000 0.859 69 V CB 1.074 32.911 31.823 0.023 0.000 0.988 69 V HN 0.739 nan 8.190 nan 0.000 0.431 70 F N 2.247 122.132 119.950 -0.109 0.000 2.469 70 F HA 0.573 5.070 4.527 -0.050 0.000 0.332 70 F C 0.646 176.252 175.800 -0.325 0.000 1.103 70 F CA -0.604 57.281 58.000 -0.192 0.000 0.979 70 F CB 1.543 40.406 39.000 -0.227 0.000 1.137 70 F HN 0.456 nan 8.300 nan 0.000 0.463 71 E N 1.980 122.105 120.200 -0.126 0.000 2.227 71 E HA 0.431 4.752 4.350 -0.049 0.000 0.268 71 E C -1.489 174.957 176.600 -0.256 0.000 0.990 71 E CA -0.862 55.441 56.400 -0.161 0.000 0.856 71 E CB 1.678 31.353 29.700 -0.042 0.000 1.159 71 E HN 0.345 nan 8.360 nan 0.000 0.401 72 F N 1.138 121.122 119.950 0.057 0.000 2.313 72 F HA 0.415 4.912 4.527 -0.049 0.000 0.369 72 F C 0.849 176.674 175.800 0.041 0.000 1.109 72 F CA -0.127 57.903 58.000 0.050 0.000 1.132 72 F CB 0.917 39.942 39.000 0.042 0.000 1.291 72 F HN 0.537 nan 8.300 nan 0.000 0.496 83 S N 1.800 117.585 115.700 0.142 0.000 2.579 83 S HA 0.215 4.656 4.470 -0.049 0.000 0.275 83 S C 0.759 175.447 174.600 0.146 0.000 1.345 83 S CA 0.024 58.311 58.200 0.144 0.000 1.031 83 S CB 0.616 63.920 63.200 0.174 0.000 0.892 83 S HN 0.680 nan 8.310 nan 0.000 0.529 84 D N 1.724 122.209 120.400 0.142 0.000 2.355 84 D HA 0.183 4.794 4.640 -0.049 0.000 0.218 84 D C 0.313 176.707 176.300 0.157 0.000 1.004 84 D CA 0.410 54.518 54.000 0.180 0.000 0.880 84 D CB 0.043 40.950 40.800 0.177 0.000 0.911 84 D HN 0.536 nan 8.370 nan 0.000 0.528 85 A N 0.529 123.443 122.820 0.156 0.000 2.276 85 A HA 0.689 4.979 4.320 -0.049 0.000 0.316 85 A C -0.134 177.621 177.584 0.286 0.000 1.229 85 A CA -0.429 51.707 52.037 0.165 0.000 0.851 85 A CB 1.194 20.262 19.000 0.115 0.000 1.165 85 A HN 0.083 nan 8.150 nan 0.000 0.513 86 A N 1.630 124.543 122.820 0.156 0.000 2.346 86 A HA 0.800 5.090 4.320 -0.049 0.000 0.313 86 A C -1.127 176.505 177.584 0.081 0.000 1.140 86 A CA -0.546 51.549 52.037 0.097 0.000 0.826 86 A CB 1.131 20.067 19.000 -0.107 0.000 1.332 86 A HN 1.330 nan 8.150 nan 0.000 0.457 87 L N 1.135 122.361 121.223 0.003 0.000 2.316 87 L HA 0.568 4.879 4.340 -0.049 0.000 0.280 87 L C -0.271 176.625 176.870 0.045 0.000 1.006 87 L CA -0.184 54.678 54.840 0.038 0.000 0.836 87 L CB 1.114 43.188 42.059 0.026 0.000 1.221 87 L HN 0.775 nan 8.230 nan 0.000 0.418 88 M N 6.062 125.648 119.600 -0.023 0.000 2.077 88 M HA 0.478 4.928 4.480 -0.049 0.000 0.348 88 M C -1.533 174.822 176.300 0.092 0.000 1.252 88 M CA -0.427 54.856 55.300 -0.028 0.000 1.096 88 M CB 0.741 33.211 32.600 -0.218 0.000 1.568 88 M HN 0.376 nan 8.290 nan 0.000 0.456 89 V N 7.237 127.264 119.914 0.189 0.000 2.334 89 V HA 0.348 4.438 4.120 -0.049 0.000 0.281 89 V C 0.043 176.238 176.094 0.169 0.000 1.016 89 V CA -0.754 61.665 62.300 0.199 0.000 0.832 89 V CB 1.153 33.153 31.823 0.296 0.000 0.999 89 V HN 0.829 nan 8.190 nan 0.000 0.439 90 L N 4.463 125.773 121.223 0.145 0.000 2.397 90 L HA 0.354 4.665 4.340 -0.049 0.000 0.271 90 L C 1.577 178.515 176.870 0.112 0.000 1.148 90 L CA -0.588 54.308 54.840 0.093 0.000 0.825 90 L CB 0.321 42.453 42.059 0.121 0.000 1.117 90 L HN 0.669 nan 8.230 nan 0.000 0.456 91 H N 2.116 121.290 119.070 0.174 0.000 2.353 91 H HA 0.080 4.607 4.556 -0.048 0.000 0.300 91 H C 0.323 175.717 175.328 0.110 0.000 1.090 91 H CA 1.120 57.245 56.048 0.129 0.000 1.327 91 H CB 0.117 29.936 29.762 0.095 0.000 1.383 91 H HN 0.488 nan 8.280 nan 0.000 0.508 92 R N -1.051 119.578 120.500 0.215 0.000 2.651 92 R HA 0.550 4.860 4.340 -0.049 0.000 0.278 92 R C -0.553 175.822 176.300 0.125 0.000 1.010 92 R CA -0.165 56.025 56.100 0.151 0.000 0.896 92 R CB 3.004 33.382 30.300 0.130 0.000 1.211 92 R HN 0.365 nan 8.270 nan 0.000 0.456 93 G N -0.665 108.203 108.800 0.112 0.000 2.325 93 G HA2 0.294 4.224 3.960 -0.049 0.000 0.297 93 G HA3 0.294 4.224 3.960 -0.049 0.000 0.297 93 G C -1.614 173.346 174.900 0.100 0.000 1.448 93 G CA -0.577 44.587 45.100 0.107 0.000 0.838 93 G HN 0.717 nan 8.290 nan 0.000 0.579 94 N N 0.500 119.257 118.700 0.095 0.000 2.452 94 N HA 0.478 5.189 4.740 -0.049 0.000 0.266 94 N C 0.745 176.307 175.510 0.086 0.000 1.209 94 N CA 0.752 53.850 53.050 0.081 0.000 0.929 94 N CB 0.062 38.592 38.487 0.071 0.000 1.063 94 N HN 0.976 nan 8.380 nan 0.000 0.472 95 K N 0.091 120.530 120.400 0.066 0.000 2.527 95 K HA 0.294 4.585 4.320 -0.049 0.000 0.278 95 K C 0.433 177.048 176.600 0.025 0.000 0.981 95 K CA -0.298 56.017 56.287 0.048 0.000 1.009 95 K CB 0.246 32.775 32.500 0.048 0.000 0.895 95 K HN 0.498 nan 8.250 nan 0.000 0.493 96 V N -0.321 119.577 119.914 -0.027 0.000 3.096 96 V HA 0.426 4.516 4.120 -0.049 0.000 0.319 96 V C 0.164 176.248 176.094 -0.016 0.000 1.082 96 V CA -1.290 60.976 62.300 -0.057 0.000 1.022 96 V CB 1.348 33.040 31.823 -0.218 0.000 1.103 96 V HN 0.905 nan 8.190 nan 0.000 0.455 97 R N 1.237 121.737 120.500 -0.000 0.000 2.442 97 R HA 0.134 4.445 4.340 -0.049 0.000 0.291 97 R C -0.257 176.083 176.300 0.067 0.000 1.069 97 R CA -0.266 55.856 56.100 0.037 0.000 1.022 97 R CB 0.315 30.639 30.300 0.040 0.000 0.976 97 R HN 0.971 nan 8.270 nan 0.000 0.443 98 D N 5.290 125.747 120.400 0.094 0.000 2.338 98 D HA 0.018 4.629 4.640 -0.049 0.000 0.255 98 D C 0.600 177.000 176.300 0.167 0.000 1.237 98 D CA 0.012 54.095 54.000 0.138 0.000 0.883 98 D CB 0.551 41.412 40.800 0.101 0.000 1.087 98 D HN 0.620 nan 8.370 nan 0.000 0.485 99 I N 0.963 121.677 120.570 0.240 0.000 3.833 99 I HA 0.115 4.256 4.170 -0.049 0.000 0.328 99 I C 1.414 177.801 176.117 0.450 0.000 1.554 99 I CA -0.475 61.051 61.300 0.378 0.000 1.116 99 I CB 0.191 38.424 38.000 0.388 0.000 1.182 99 I HN 0.128 nan 8.210 nan 0.000 0.459 100 T N -0.269 114.454 114.554 0.281 0.000 2.881 100 T HA -0.193 4.128 4.350 -0.049 0.000 0.270 100 T C 1.700 176.536 174.700 0.226 0.000 1.068 100 T CA 1.761 63.987 62.100 0.210 0.000 1.131 100 T CB -0.448 68.434 68.868 0.023 0.000 0.871 100 T HN 0.705 nan 8.240 nan 0.000 0.479 101 K N 0.530 120.953 120.400 0.038 0.000 2.439 101 K HA -0.068 4.223 4.320 -0.049 0.000 0.197 101 K C 1.577 178.111 176.600 -0.109 0.000 1.041 101 K CA 0.959 57.191 56.287 -0.092 0.000 0.970 101 K CB -0.351 32.010 32.500 -0.232 0.000 0.773 101 K HN 0.424 nan 8.250 nan 0.000 0.479 102 H N -0.186 119.001 119.070 0.196 0.000 2.539 102 H HA 0.154 4.684 4.556 -0.043 0.000 0.267 102 H C -0.308 175.039 175.328 0.033 0.000 0.982 102 H CA 0.077 56.171 56.048 0.076 0.000 1.146 102 H CB -0.151 29.599 29.762 -0.021 0.000 1.382 102 H HN 0.082 nan 8.280 nan 0.000 0.577 103 F N 0.863 120.898 119.950 0.141 0.000 2.403 103 F HA 0.406 4.905 4.527 -0.046 0.000 0.326 103 F C 0.957 176.778 175.800 0.034 0.000 1.081 103 F CA -0.718 57.364 58.000 0.137 0.000 1.041 103 F CB 1.060 40.110 39.000 0.083 0.000 1.234 103 F HN -0.247 nan 8.300 nan 0.000 0.503 104 R N 0.911 121.495 120.500 0.140 0.000 2.711 104 R HA 0.266 4.577 4.340 -0.049 0.000 0.284 104 R C -0.305 175.959 176.300 -0.059 0.000 0.968 104 R CA -0.524 55.512 56.100 -0.108 0.000 0.924 104 R CB 1.653 31.631 30.300 -0.537 0.000 1.162 104 R HN 0.620 nan 8.270 nan 0.000 0.465 105 D N 0.212 120.564 120.400 -0.080 0.000 2.338 105 D HA -0.002 4.609 4.640 -0.049 0.000 0.208 105 D C 0.106 176.356 176.300 -0.084 0.000 0.997 105 D CA 1.150 55.115 54.000 -0.057 0.000 0.880 105 D CB 0.796 41.571 40.800 -0.043 0.000 0.980 105 D HN 0.572 nan 8.370 nan 0.000 0.509 106 T N -0.843 113.634 114.554 -0.129 0.000 2.965 106 T HA 0.776 5.097 4.350 -0.049 0.000 0.306 106 T C -0.633 173.938 174.700 -0.215 0.000 0.991 106 T CA -0.806 61.215 62.100 -0.132 0.000 1.001 106 T CB 2.138 70.952 68.868 -0.090 0.000 0.984 106 T HN 0.039 nan 8.240 nan 0.000 0.446 107 A N 1.776 124.453 122.820 -0.238 0.000 2.610 107 A HA 1.073 5.364 4.320 -0.049 0.000 0.291 107 A C -0.485 176.975 177.584 -0.206 0.000 1.086 107 A CA -0.959 50.885 52.037 -0.322 0.000 0.677 107 A CB 1.203 19.771 19.000 -0.720 0.000 1.278 107 A HN 1.599 nan 8.150 nan 0.000 0.414 108 R N -0.089 120.317 120.500 -0.157 0.000 2.651 108 R HA 0.819 5.130 4.340 -0.049 0.000 0.278 108 R C -1.477 174.763 176.300 -0.100 0.000 1.010 108 R CA -0.425 55.588 56.100 -0.144 0.000 0.896 108 R CB 1.277 31.574 30.300 -0.005 0.000 1.211 108 R HN 0.884 nan 8.270 nan 0.000 0.456 109 M N 1.920 121.384 119.600 -0.227 0.000 2.197 109 M HA 0.588 5.038 4.480 -0.049 0.000 0.301 109 M C 0.293 176.592 176.300 -0.003 0.000 0.987 109 M CA -0.642 54.594 55.300 -0.107 0.000 0.921 109 M CB 2.062 34.517 32.600 -0.242 0.000 1.569 109 M HN 0.857 nan 8.290 nan 0.000 0.431 110 K N 1.150 121.639 120.400 0.149 0.000 2.185 110 K HA 0.800 5.091 4.320 -0.049 0.000 0.271 110 K C 0.213 176.942 176.600 0.215 0.000 1.013 110 K CA -0.370 56.073 56.287 0.259 0.000 0.943 110 K CB -0.116 32.499 32.500 0.193 0.000 0.998 110 K HN 0.818 nan 8.250 nan 0.000 0.468 111 K N 0.047 120.588 120.400 0.236 0.000 2.485 111 K HA 0.458 4.749 4.320 -0.049 0.000 0.277 111 K C 1.624 178.306 176.600 0.137 0.000 0.990 111 K CA 0.691 57.091 56.287 0.188 0.000 0.994 111 K CB -0.551 32.047 32.500 0.163 0.000 0.906 111 K HN 2.328 nan 8.250 nan 0.000 0.488 112 G N 0.497 109.371 108.800 0.123 0.000 2.268 112 G HA2 -0.257 3.674 3.960 -0.049 0.000 0.240 112 G HA3 -0.257 3.674 3.960 -0.049 0.000 0.240 112 G C 0.824 175.775 174.900 0.085 0.000 1.010 112 G CA 1.215 46.368 45.100 0.089 0.000 0.618 112 G HN 2.003 nan 8.290 nan 0.000 0.516 113 T N 0.764 115.381 114.554 0.106 0.000 2.906 113 T HA 0.464 4.785 4.350 -0.049 0.000 0.320 113 T C -2.194 172.549 174.700 0.072 0.000 1.088 113 T CA -0.377 61.773 62.100 0.084 0.000 1.120 113 T CB 1.263 70.187 68.868 0.093 0.000 1.000 113 T HN 0.208 nan 8.240 nan 0.000 0.550 114 P HA 0.402 nan 4.420 nan 0.000 0.271 114 P C -0.912 176.372 177.300 -0.027 0.000 1.216 114 P CA -0.495 62.604 63.100 -0.001 0.000 0.771 114 P CB 0.713 32.400 31.700 -0.022 0.000 0.864 115 V N 4.321 124.201 119.914 -0.058 0.000 2.680 115 V HA 0.425 4.515 4.120 -0.049 0.000 0.309 115 V C -0.119 175.833 176.094 -0.237 0.000 1.052 115 V CA -0.673 61.542 62.300 -0.142 0.000 0.908 115 V CB 2.505 34.219 31.823 -0.183 0.000 1.001 115 V HN 0.182 nan 8.190 nan 0.000 0.431 116 V N 2.513 122.226 119.914 -0.336 0.000 2.487 116 V HA 0.766 4.857 4.120 -0.049 0.000 0.298 116 V C 0.449 176.136 176.094 -0.678 0.000 1.028 116 V CA -0.374 61.666 62.300 -0.433 0.000 0.860 116 V CB 1.869 33.494 31.823 -0.329 0.000 0.991 116 V HN 0.992 nan 8.190 nan 0.000 0.427 117 G N 3.230 111.318 108.800 -1.186 0.000 2.422 117 G HA2 0.579 4.510 3.960 -0.049 0.000 0.317 117 G HA3 0.579 4.510 3.960 -0.049 0.000 0.317 117 G C -0.946 173.316 174.900 -1.062 0.000 1.210 117 G CA -0.427 43.642 45.100 -1.718 0.000 0.930 117 G HN 0.540 nan 8.290 nan 0.000 0.468 118 V N 3.350 122.927 119.914 -0.563 0.000 2.333 118 V HA 0.392 4.482 4.120 -0.049 0.000 0.274 118 V C 0.021 175.981 176.094 -0.222 0.000 1.028 118 V CA -0.519 61.581 62.300 -0.334 0.000 0.851 118 V CB 0.956 32.642 31.823 -0.228 0.000 1.000 118 V HN 0.495 nan 8.190 nan 0.000 0.456 119 V N 4.103 123.884 119.914 -0.222 0.000 2.815 119 V HA 0.664 4.755 4.120 -0.049 0.000 0.314 119 V C -0.354 175.671 176.094 -0.115 0.000 1.064 119 V CA -0.670 61.521 62.300 -0.180 0.000 0.952 119 V CB 2.308 33.892 31.823 -0.398 0.000 1.020 119 V HN 0.883 nan 8.190 nan 0.000 0.439 120 N N 2.703 121.369 118.700 -0.057 0.000 2.875 120 N HA 0.302 5.012 4.740 -0.049 0.000 0.253 120 N C -1.435 174.081 175.510 0.010 0.000 1.296 120 N CA -0.399 52.636 53.050 -0.024 0.000 0.816 120 N CB 1.041 39.520 38.487 -0.014 0.000 1.504 120 N HN 0.939 nan 8.380 nan 0.000 0.582 121 N N 0.553 119.266 118.700 0.021 0.000 2.902 121 N HA 0.590 5.300 4.740 -0.049 0.000 0.268 121 N C 0.486 176.017 175.510 0.036 0.000 1.450 121 N CA -0.381 52.694 53.050 0.042 0.000 0.819 121 N CB 0.344 38.881 38.487 0.083 0.000 1.540 121 N HN 0.084 nan 8.380 nan 0.000 0.545 122 A N -0.876 121.965 122.820 0.034 0.000 2.067 122 A HA -0.120 4.171 4.320 -0.049 0.000 0.219 122 A C 1.462 179.066 177.584 0.034 0.000 1.158 122 A CA 1.873 53.925 52.037 0.025 0.000 0.661 122 A CB -0.992 18.018 19.000 0.017 0.000 0.801 122 A HN 0.810 nan 8.150 nan 0.000 0.452 123 D N -0.149 120.282 120.400 0.052 0.000 2.113 123 D HA -0.111 4.500 4.640 -0.049 0.000 0.206 123 D C 1.793 178.130 176.300 0.062 0.000 0.979 123 D CA 2.426 56.461 54.000 0.058 0.000 0.862 123 D CB -0.167 40.679 40.800 0.077 0.000 1.013 123 D HN 0.394 nan 8.370 nan 0.000 0.455 124 V N -2.664 117.301 119.914 0.086 0.000 3.650 124 V HA 0.514 4.605 4.120 -0.049 0.000 0.271 124 V C 1.322 177.437 176.094 0.034 0.000 1.281 124 V CA 0.590 62.934 62.300 0.073 0.000 1.120 124 V CB -0.559 31.338 31.823 0.124 0.000 0.856 124 V HN 0.432 nan 8.190 nan 0.000 0.443 125 G N 1.570 110.386 108.800 0.025 0.000 2.562 125 G HA2 -0.288 3.643 3.960 -0.049 0.000 0.250 125 G HA3 -0.288 3.643 3.960 -0.049 0.000 0.250 125 G C -0.121 174.771 174.900 -0.013 0.000 1.269 125 G CA 0.124 45.228 45.100 0.007 0.000 0.919 125 G HN 0.723 nan 8.290 nan 0.000 0.574 126 R N -0.088 120.399 120.500 -0.021 0.000 2.288 126 R HA 0.509 4.819 4.340 -0.049 0.000 0.330 126 R C 0.138 176.406 176.300 -0.054 0.000 1.069 126 R CA 0.028 56.104 56.100 -0.040 0.000 0.941 126 R CB 0.423 30.702 30.300 -0.034 0.000 0.998 126 R HN 0.603 nan 8.270 nan 0.000 0.452 127 L N 3.768 124.937 121.223 -0.089 0.000 2.422 127 L HA 0.555 4.865 4.340 -0.049 0.000 0.264 127 L C -1.279 175.503 176.870 -0.147 0.000 0.984 127 L CA -0.860 53.920 54.840 -0.100 0.000 0.819 127 L CB 1.862 43.861 42.059 -0.100 0.000 1.330 127 L HN 0.477 nan 8.230 nan 0.000 0.410 128 I N 4.962 125.459 120.570 -0.121 0.000 2.382 128 I HA 0.324 4.465 4.170 -0.049 0.000 0.286 128 I C -0.596 175.458 176.117 -0.106 0.000 1.002 128 I CA -0.324 60.864 61.300 -0.187 0.000 1.135 128 I CB 1.170 39.072 38.000 -0.162 0.000 1.288 128 I HN 0.472 nan 8.210 nan 0.000 0.448 129 F N 4.222 124.071 119.950 -0.169 0.000 2.507 129 F HA 0.847 5.341 4.527 -0.055 0.000 0.327 129 F C 0.162 175.887 175.800 -0.125 0.000 1.068 129 F CA -0.925 57.006 58.000 -0.115 0.000 0.965 129 F CB 1.369 40.327 39.000 -0.070 0.000 1.192 129 F HN 0.438 nan 8.300 nan 0.000 0.476 130 S N 0.730 116.546 115.700 0.193 0.000 2.638 130 S HA 1.032 5.473 4.470 -0.049 0.000 0.302 130 S C -0.505 174.176 174.600 0.136 0.000 1.096 130 S CA -0.222 58.013 58.200 0.058 0.000 0.953 130 S CB 1.511 64.707 63.200 -0.006 0.000 1.107 130 S HN 1.646 nan 8.310 nan 0.000 0.503 131 G N -0.058 108.769 108.800 0.045 0.000 2.494 131 G HA2 0.619 4.549 3.960 -0.049 0.000 0.308 131 G HA3 0.619 4.549 3.960 -0.049 0.000 0.308 131 G C -2.183 172.736 174.900 0.032 0.000 1.263 131 G CA -0.721 44.416 45.100 0.061 0.000 0.840 131 G HN 1.049 nan 8.290 nan 0.000 0.479 132 E N -0.989 119.247 120.200 0.060 0.000 2.343 132 E HA 0.604 4.924 4.350 -0.049 0.000 0.278 132 E C -0.270 176.392 176.600 0.103 0.000 0.910 132 E CA -0.915 55.529 56.400 0.073 0.000 0.757 132 E CB 2.107 31.842 29.700 0.057 0.000 1.218 132 E HN 1.099 nan 8.360 nan 0.000 0.435 133 A N 2.601 125.527 122.820 0.177 0.000 2.573 133 A HA -0.013 4.278 4.320 -0.049 0.000 0.250 133 A C 0.553 178.211 177.584 0.123 0.000 1.049 133 A CA -0.197 51.982 52.037 0.236 0.000 0.767 133 A CB -0.055 19.208 19.000 0.439 0.000 0.965 133 A HN 0.627 nan 8.150 nan 0.000 0.514 134 L N 2.734 123.972 121.223 0.026 0.000 2.599 134 L HA 0.210 4.521 4.340 -0.049 0.000 0.230 134 L C 0.998 177.911 176.870 0.071 0.000 1.141 134 L CA 1.906 56.752 54.840 0.010 0.000 0.877 134 L CB -0.414 41.593 42.059 -0.087 0.000 1.009 134 L HN 0.933 nan 8.230 nan 0.000 0.447 135 T N -2.994 111.649 114.554 0.147 0.000 2.733 135 T HA 0.166 4.487 4.350 -0.049 0.000 0.312 135 T C -1.613 173.251 174.700 0.274 0.000 1.590 135 T CA -0.610 61.604 62.100 0.191 0.000 1.005 135 T CB 0.158 69.124 68.868 0.162 0.000 1.528 135 T HN -0.094 nan 8.240 nan 0.000 0.496 136 Y N 2.416 122.799 120.300 0.140 0.000 2.480 136 Y HA 0.594 5.115 4.550 -0.048 0.000 0.338 136 Y C -0.075 175.911 175.900 0.143 0.000 1.220 136 Y CA 0.166 58.341 58.100 0.125 0.000 1.430 136 Y CB 0.663 39.171 38.460 0.080 0.000 1.311 136 Y HN 0.651 nan 8.280 nan 0.000 0.575 137 K N 4.655 124.650 120.400 -0.674 0.000 2.535 137 K HA 0.270 4.561 4.320 -0.049 0.000 0.250 137 K C -2.274 173.910 176.600 -0.693 0.000 0.948 137 K CA -0.607 55.405 56.287 -0.459 0.000 0.796 137 K CB 1.213 33.577 32.500 -0.226 0.000 1.216 137 K HN 0.699 nan 8.250 nan 0.000 0.432 138 D N 4.955 125.121 120.400 -0.389 0.000 2.471 138 D HA 0.263 4.873 4.640 -0.049 0.000 0.245 138 D C -1.043 175.195 176.300 -0.104 0.000 1.116 138 D CA -0.399 53.463 54.000 -0.230 0.000 0.853 138 D CB 0.929 41.713 40.800 -0.026 0.000 1.123 138 D HN 0.700 nan 8.370 nan 0.000 0.540 139 I N 3.824 124.329 120.570 -0.110 0.000 2.377 139 I HA 0.421 4.562 4.170 -0.049 0.000 0.293 139 I C -1.002 175.079 176.117 -0.059 0.000 0.987 139 I CA -0.421 60.838 61.300 -0.067 0.000 1.185 139 I CB 1.378 39.336 38.000 -0.071 0.000 1.341 139 I HN 0.105 nan 8.210 nan 0.000 0.455 149 P HA 0.224 nan 4.420 nan 0.000 0.222 149 P C 0.866 178.195 177.300 0.049 0.000 1.147 149 P CA 1.562 64.679 63.100 0.028 0.000 0.790 149 P CB 0.106 31.822 31.700 0.026 0.000 0.780 150 G N 0.529 109.362 108.800 0.054 0.000 2.498 150 G HA2 -0.208 3.722 3.960 -0.049 0.000 0.251 150 G HA3 -0.208 3.722 3.960 -0.049 0.000 0.251 150 G C -0.784 174.175 174.900 0.098 0.000 1.170 150 G CA -0.112 45.029 45.100 0.068 0.000 0.944 150 G HN 0.373 nan 8.290 nan 0.000 0.567 151 L N -0.487 120.809 121.223 0.121 0.000 2.323 151 L HA 0.808 5.119 4.340 -0.049 0.000 0.265 151 L C -0.813 176.221 176.870 0.273 0.000 1.012 151 L CA -0.913 54.030 54.840 0.171 0.000 0.820 151 L CB 2.154 44.285 42.059 0.119 0.000 1.334 151 L HN 0.629 nan 8.230 nan 0.000 0.427 152 F N 1.890 121.912 119.950 0.120 0.000 2.539 152 F HA 0.759 5.255 4.527 -0.052 0.000 0.328 152 F C -0.337 175.490 175.800 0.045 0.000 1.148 152 F CA -0.997 57.076 58.000 0.122 0.000 0.940 152 F CB 1.163 40.268 39.000 0.174 0.000 1.194 152 F HN 0.443 nan 8.300 nan 0.000 0.438 153 A N 5.633 128.229 122.820 -0.373 0.000 2.295 153 A HA 0.788 5.078 4.320 -0.049 0.000 0.318 153 A C -1.887 175.145 177.584 -0.920 0.000 1.134 153 A CA -0.340 51.241 52.037 -0.759 0.000 0.827 153 A CB 0.491 19.266 19.000 -0.376 0.000 1.136 153 A HN 0.897 nan 8.150 nan 0.000 0.493 154 Y N -1.021 118.922 120.300 -0.594 0.000 2.519 154 Y HA 0.636 5.160 4.550 -0.043 0.000 0.336 154 Y C -0.560 175.171 175.900 -0.283 0.000 1.089 154 Y CA -1.926 55.917 58.100 -0.429 0.000 1.025 154 Y CB 0.929 39.125 38.460 -0.439 0.000 1.318 154 Y HN 0.548 nan 8.280 nan 0.000 0.452 155 K N 2.477 122.869 120.400 -0.013 0.000 2.349 155 K HA 0.805 5.095 4.320 -0.049 0.000 0.288 155 K C -0.924 175.703 176.600 0.045 0.000 1.058 155 K CA 0.429 56.699 56.287 -0.028 0.000 0.953 155 K CB 0.150 32.638 32.500 -0.019 0.000 0.997 155 K HN 1.197 nan 8.250 nan 0.000 0.477 156 A N 2.759 125.584 122.820 0.009 0.000 2.569 156 A HA 0.625 4.915 4.320 -0.049 0.000 0.292 156 A C -1.596 175.934 177.584 -0.090 0.000 1.032 156 A CA -0.509 51.533 52.037 0.010 0.000 0.669 156 A CB 0.440 19.506 19.000 0.109 0.000 1.290 156 A HN 0.835 nan 8.150 nan 0.000 0.422 157 A N 1.236 123.991 122.820 -0.107 0.000 2.310 157 A HA 0.715 5.006 4.320 -0.049 0.000 0.300 157 A C 0.454 177.859 177.584 -0.299 0.000 1.269 157 A CA 0.597 52.542 52.037 -0.154 0.000 0.909 157 A CB -0.646 18.304 19.000 -0.084 0.000 1.144 157 A HN 2.228 nan 8.150 nan 0.000 0.540 158 T N 0.374 114.691 114.554 -0.395 0.000 2.883 158 T HA 0.841 5.161 4.350 -0.049 0.000 0.296 158 T C -0.428 173.858 174.700 -0.691 0.000 1.117 158 T CA -0.966 60.712 62.100 -0.702 0.000 1.006 158 T CB 1.580 70.042 68.868 -0.677 0.000 1.191 158 T HN 0.976 nan 8.240 nan 0.000 0.508 159 R N 0.239 120.054 120.500 -1.140 0.000 2.836 159 R HA 0.820 5.131 4.340 -0.049 0.000 0.269 159 R C 1.241 177.328 176.300 -0.355 0.000 1.010 159 R CA -0.705 55.023 56.100 -0.621 0.000 0.930 159 R CB 0.985 30.950 30.300 -0.558 0.000 1.218 159 R HN 0.679 nan 8.270 nan 0.000 0.473 160 A N 1.180 123.919 122.820 -0.135 0.000 1.909 160 A HA -0.231 4.059 4.320 -0.049 0.000 0.221 160 A C 2.036 179.671 177.584 0.085 0.000 1.223 160 A CA 2.358 54.392 52.037 -0.003 0.000 0.658 160 A CB -1.694 17.304 19.000 -0.003 0.000 0.831 160 A HN 0.943 nan 8.150 nan 0.000 0.462 161 G N -3.063 105.791 108.800 0.089 0.000 2.653 161 G HA2 -0.052 3.878 3.960 -0.049 0.000 0.212 161 G HA3 -0.052 3.878 3.960 -0.049 0.000 0.212 161 G C 1.057 176.190 174.900 0.388 0.000 1.138 161 G CA 0.836 46.057 45.100 0.201 0.000 0.782 161 G HN 0.551 nan 8.290 nan 0.000 0.535 162 Y N 0.666 121.047 120.300 0.135 0.000 2.519 162 Y HA 0.415 4.951 4.550 -0.023 0.000 0.287 162 Y C 2.069 178.170 175.900 0.336 0.000 1.128 162 Y CA -0.946 57.262 58.100 0.180 0.000 1.282 162 Y CB -0.644 37.813 38.460 -0.005 0.000 1.027 162 Y HN 0.201 nan 8.280 nan 0.000 0.551 163 A N 0.183 123.299 122.820 0.494 0.000 2.565 163 A HA 0.356 4.647 4.320 -0.049 0.000 0.237 163 A C 1.695 179.441 177.584 0.270 0.000 1.053 163 A CA 1.281 53.525 52.037 0.344 0.000 0.755 163 A CB -0.747 18.374 19.000 0.202 0.000 0.980 163 A HN 0.895 nan 8.150 nan 0.000 0.506 164 G N 1.476 110.421 108.800 0.242 0.000 2.213 164 G HA2 0.012 3.942 3.960 -0.049 0.000 0.236 164 G HA3 0.012 3.942 3.960 -0.049 0.000 0.236 164 G C 0.902 175.910 174.900 0.180 0.000 0.991 164 G CA 0.363 45.574 45.100 0.185 0.000 0.629 164 G HN 2.028 nan 8.290 nan 0.000 0.517 165 G N 0.490 109.420 108.800 0.216 0.000 2.467 165 G HA2 0.706 4.637 3.960 -0.049 0.000 0.257 165 G HA3 0.706 4.637 3.960 -0.049 0.000 0.257 165 G C 0.486 175.461 174.900 0.124 0.000 1.227 165 G CA 0.764 45.947 45.100 0.139 0.000 0.835 165 G HN 1.499 nan 8.290 nan 0.000 0.556 166 A N 0.622 123.457 122.820 0.025 0.000 2.407 166 A HA 0.558 4.848 4.320 -0.049 0.000 0.248 166 A C -0.074 177.444 177.584 -0.110 0.000 1.082 166 A CA -0.203 51.824 52.037 -0.017 0.000 0.785 166 A CB 0.812 19.769 19.000 -0.071 0.000 1.020 166 A HN 0.866 nan 8.150 nan 0.000 0.489 167 V N 3.218 123.073 119.914 -0.098 0.000 2.487 167 V HA 0.389 4.479 4.120 -0.049 0.000 0.298 167 V C -0.289 175.645 176.094 -0.267 0.000 1.028 167 V CA -0.274 61.916 62.300 -0.184 0.000 0.860 167 V CB 1.230 33.044 31.823 -0.016 0.000 0.991 167 V HN 0.727 nan 8.190 nan 0.000 0.427 168 L N 4.216 125.228 121.223 -0.352 0.000 2.325 168 L HA 0.964 5.275 4.340 -0.049 0.000 0.278 168 L C 0.178 176.790 176.870 -0.430 0.000 1.023 168 L CA -0.444 54.141 54.840 -0.425 0.000 0.811 168 L CB 1.725 43.566 42.059 -0.362 0.000 1.249 168 L HN 0.731 nan 8.230 nan 0.000 0.431 169 A N 2.534 124.951 122.820 -0.672 0.000 2.485 169 A HA 0.805 5.096 4.320 -0.049 0.000 0.292 169 A C -1.200 176.117 177.584 -0.446 0.000 1.147 169 A CA -0.779 50.945 52.037 -0.521 0.000 0.750 169 A CB 1.859 20.514 19.000 -0.576 0.000 1.331 169 A HN 0.521 nan 8.150 nan 0.000 0.419 170 K N 1.550 121.861 120.400 -0.149 0.000 2.293 170 K HA 0.325 4.616 4.320 -0.049 0.000 0.267 170 K C -1.542 175.149 176.600 0.151 0.000 1.010 170 K CA -0.173 56.120 56.287 0.010 0.000 0.875 170 K CB 1.497 34.001 32.500 0.006 0.000 1.106 170 K HN 0.691 nan 8.250 nan 0.000 0.450 171 D N 2.373 122.934 120.400 0.269 0.000 2.505 171 D HA 0.332 4.942 4.640 -0.049 0.000 0.242 171 D C 0.899 177.252 176.300 0.089 0.000 1.136 171 D CA 0.419 54.533 54.000 0.191 0.000 0.954 171 D CB 0.181 41.039 40.800 0.097 0.000 1.002 171 D HN 0.753 nan 8.370 nan 0.000 0.512 172 G N 2.836 111.678 108.800 0.071 0.000 2.779 172 G HA2 -0.290 3.641 3.960 -0.049 0.000 0.284 172 G HA3 -0.290 3.641 3.960 -0.049 0.000 0.284 172 G C 0.978 175.904 174.900 0.043 0.000 1.326 172 G CA 0.391 45.520 45.100 0.048 0.000 0.983 172 G HN 1.036 nan 8.290 nan 0.000 0.555 173 A N -0.096 122.746 122.820 0.036 0.000 2.382 173 A HA 0.500 4.790 4.320 -0.049 0.000 0.228 173 A C 0.468 178.071 177.584 0.033 0.000 1.217 173 A CA 1.096 53.149 52.037 0.027 0.000 0.923 173 A CB 0.285 19.296 19.000 0.018 0.000 0.979 173 A HN 0.505 nan 8.150 nan 0.000 0.515 174 D N 0.717 121.149 120.400 0.054 0.000 2.177 174 D HA 0.378 4.989 4.640 -0.049 0.000 0.247 174 D C -0.623 175.751 176.300 0.123 0.000 1.063 174 D CA 0.391 54.436 54.000 0.074 0.000 0.867 174 D CB 1.535 42.378 40.800 0.073 0.000 1.168 174 D HN -0.034 nan 8.370 nan 0.000 0.445 175 T N 1.981 116.582 114.554 0.078 0.000 2.837 175 T HA 0.554 4.875 4.350 -0.049 0.000 0.285 175 T C -0.213 174.543 174.700 0.092 0.000 0.984 175 T CA -0.459 61.651 62.100 0.015 0.000 1.049 175 T CB 0.294 69.115 68.868 -0.078 0.000 0.947 175 T HN 0.321 nan 8.240 nan 0.000 0.472 176 F N 0.592 120.478 119.950 -0.106 0.000 2.685 176 F HA 0.741 5.243 4.527 -0.042 0.000 0.315 176 F C -1.511 174.165 175.800 -0.208 0.000 1.126 176 F CA -1.695 56.230 58.000 -0.125 0.000 0.950 176 F CB 0.887 39.833 39.000 -0.090 0.000 1.360 176 F HN 0.317 nan 8.300 nan 0.000 0.469 177 I N 2.629 123.058 120.570 -0.235 0.000 2.312 177 I HA 0.211 4.352 4.170 -0.049 0.000 0.291 177 I C 0.502 176.477 176.117 -0.236 0.000 1.031 177 I CA -0.703 60.300 61.300 -0.495 0.000 1.293 177 I CB 1.517 38.909 38.000 -1.014 0.000 1.403 177 I HN 0.645 nan 8.210 nan 0.000 0.484 178 V N 5.617 125.386 119.914 -0.242 0.000 2.407 178 V HA 0.172 4.262 4.120 -0.049 0.000 0.245 178 V C 1.193 177.387 176.094 0.166 0.000 1.041 178 V CA 1.473 63.808 62.300 0.058 0.000 1.040 178 V CB -0.735 31.088 31.823 0.000 0.000 0.671 178 V HN 1.050 nan 8.190 nan 0.000 0.455 179 G N -0.354 108.523 108.800 0.128 0.000 2.399 179 G HA2 0.382 4.313 3.960 -0.049 0.000 0.256 179 G HA3 0.382 4.313 3.960 -0.049 0.000 0.256 179 G C -0.658 174.357 174.900 0.191 0.000 1.236 179 G CA 0.113 45.344 45.100 0.219 0.000 0.914 179 G HN 0.361 nan 8.290 nan 0.000 0.482 180 T N -2.392 112.287 114.554 0.208 0.000 2.856 180 T HA 0.599 4.920 4.350 -0.049 0.000 0.283 180 T C -0.266 174.601 174.700 0.278 0.000 1.008 180 T CA -0.427 61.805 62.100 0.220 0.000 0.997 180 T CB 1.793 70.775 68.868 0.191 0.000 0.992 180 T HN 0.929 nan 8.240 nan 0.000 0.454 181 H N 1.806 121.029 119.070 0.255 0.000 3.034 181 H HA 0.320 4.851 4.556 -0.041 0.000 0.324 181 H C 1.142 176.615 175.328 0.241 0.000 1.015 181 H CA 0.969 57.212 56.048 0.325 0.000 1.429 181 H CB 0.765 30.775 29.762 0.413 0.000 1.429 181 H HN 0.803 nan 8.280 nan 0.000 0.585 182 S N 2.587 118.118 115.700 -0.281 0.000 2.631 182 S HA 0.549 4.989 4.470 -0.049 0.000 0.246 182 S C 0.266 174.713 174.600 -0.254 0.000 1.068 182 S CA 0.043 58.149 58.200 -0.156 0.000 0.995 182 S CB 0.535 63.724 63.200 -0.018 0.000 0.944 182 S HN 0.810 nan 8.310 nan 0.000 0.529 183 A N -0.253 122.307 122.820 -0.433 0.000 2.608 183 A HA 0.801 5.092 4.320 -0.049 0.000 0.292 183 A C -0.624 176.943 177.584 -0.028 0.000 1.066 183 A CA -0.302 51.624 52.037 -0.185 0.000 0.676 183 A CB 0.989 19.922 19.000 -0.113 0.000 1.277 183 A HN 1.163 nan 8.150 nan 0.000 0.413 184 G N -0.468 108.395 108.800 0.104 0.000 2.659 184 G HA2 0.720 4.651 3.960 -0.049 0.000 0.291 184 G HA3 0.720 4.651 3.960 -0.049 0.000 0.291 184 G C -0.484 174.460 174.900 0.073 0.000 1.379 184 G CA 0.439 45.622 45.100 0.138 0.000 1.254 184 G HN 1.730 nan 8.290 nan 0.000 0.590 185 G N -0.178 108.682 108.800 0.100 0.000 2.690 185 G HA2 0.532 4.463 3.960 -0.049 0.000 0.293 185 G HA3 0.532 4.463 3.960 -0.049 0.000 0.293 185 G C 0.177 175.088 174.900 0.019 0.000 1.399 185 G CA -0.420 44.707 45.100 0.045 0.000 0.890 185 G HN 1.065 nan 8.290 nan 0.000 0.485 186 N N -0.859 117.837 118.700 -0.007 0.000 2.725 186 N HA -0.242 4.468 4.740 -0.049 0.000 0.249 186 N C 1.340 176.826 175.510 -0.041 0.000 1.103 186 N CA 1.255 54.295 53.050 -0.017 0.000 0.707 186 N CB -0.558 37.931 38.487 0.003 0.000 1.043 186 N HN 2.073 nan 8.380 nan 0.000 0.553 187 G N -1.566 107.197 108.800 -0.060 0.000 2.179 187 G HA2 -0.278 3.653 3.960 -0.049 0.000 0.257 187 G HA3 -0.278 3.653 3.960 -0.049 0.000 0.257 187 G C -0.133 174.699 174.900 -0.113 0.000 1.010 187 G CA 0.437 45.489 45.100 -0.080 0.000 0.736 187 G HN 0.413 nan 8.290 nan 0.000 0.513 188 V N -0.269 119.551 119.914 -0.157 0.000 2.638 188 V HA 0.831 4.922 4.120 -0.049 0.000 0.306 188 V C 0.710 176.490 176.094 -0.524 0.000 1.052 188 V CA -0.154 61.951 62.300 -0.326 0.000 0.885 188 V CB 1.876 33.492 31.823 -0.346 0.000 0.999 188 V HN 0.793 nan 8.190 nan 0.000 0.424 189 G N 2.813 111.213 108.800 -0.666 0.000 2.441 189 G HA2 0.728 4.659 3.960 -0.049 0.000 0.334 189 G HA3 0.728 4.659 3.960 -0.049 0.000 0.334 189 G C -1.825 172.210 174.900 -1.441 0.000 1.161 189 G CA -0.414 44.303 45.100 -0.638 0.000 0.935 189 G HN 0.502 nan 8.290 nan 0.000 0.488 190 Y N -0.715 119.279 120.300 -0.511 0.000 2.457 190 Y HA 0.528 5.050 4.550 -0.047 0.000 0.343 190 Y C 0.444 176.235 175.900 -0.182 0.000 0.994 190 Y CA -1.295 56.524 58.100 -0.469 0.000 1.031 190 Y CB 1.831 40.128 38.460 -0.273 0.000 1.246 190 Y HN 0.774 nan 8.280 nan 0.000 0.449 191 C N -0.471 118.937 119.300 0.179 0.000 2.614 191 C HA 0.851 5.281 4.460 -0.049 0.000 0.320 191 C C -0.277 174.855 174.990 0.237 0.000 1.200 191 C CA -0.815 58.382 59.018 0.299 0.000 1.700 191 C CB 1.233 29.284 27.740 0.519 0.000 2.275 191 C HN 0.838 nan 8.230 nan 0.000 0.492 192 S N 2.059 117.868 115.700 0.182 0.000 2.422 192 S HA 0.291 4.732 4.470 -0.049 0.000 0.283 192 S C 0.179 174.865 174.600 0.142 0.000 1.163 192 S CA -0.314 57.968 58.200 0.137 0.000 1.054 192 S CB -0.332 62.929 63.200 0.102 0.000 0.967 192 S HN 0.889 nan 8.310 nan 0.000 0.499 193 C N 4.195 123.580 119.300 0.142 0.000 2.648 193 C HA 0.278 4.708 4.460 -0.049 0.000 0.415 193 C C 0.669 175.690 174.990 0.052 0.000 1.366 193 C CA -0.717 58.381 59.018 0.133 0.000 1.756 193 C CB -1.190 26.624 27.740 0.122 0.000 2.549 193 C HN 0.614 nan 8.230 nan 0.000 0.597 194 V N 4.990 124.960 119.914 0.092 0.000 2.407 194 V HA 0.390 4.481 4.120 -0.049 0.000 0.291 194 V C 0.353 176.502 176.094 0.091 0.000 1.018 194 V CA -0.214 62.068 62.300 -0.031 0.000 0.842 194 V CB 1.654 33.440 31.823 -0.062 0.000 0.996 194 V HN 1.019 nan 8.190 nan 0.000 0.426 195 S N 4.852 120.537 115.700 -0.025 0.000 2.617 195 S HA 0.339 4.779 4.470 -0.049 0.000 0.269 195 S C 1.085 175.675 174.600 -0.016 0.000 1.292 195 S CA -0.379 57.835 58.200 0.023 0.000 1.010 195 S CB 1.302 64.494 63.200 -0.013 0.000 0.944 195 S HN 0.740 nan 8.310 nan 0.000 0.536 196 R N 0.959 121.487 120.500 0.045 0.000 2.120 196 R HA -0.115 4.195 4.340 -0.049 0.000 0.234 196 R C 2.237 178.507 176.300 -0.049 0.000 1.123 196 R CA 1.829 57.931 56.100 0.004 0.000 0.975 196 R CB -0.691 29.644 30.300 0.057 0.000 0.866 196 R HN 0.891 nan 8.270 nan 0.000 0.446 197 S N 0.283 115.964 115.700 -0.031 0.000 2.368 197 S HA -0.171 4.270 4.470 -0.049 0.000 0.224 197 S C 2.078 176.671 174.600 -0.013 0.000 1.029 197 S CA 1.193 59.377 58.200 -0.026 0.000 0.988 197 S CB -0.320 62.870 63.200 -0.016 0.000 0.838 197 S HN 0.295 nan 8.310 nan 0.000 0.462 198 M N 1.066 120.658 119.600 -0.014 0.000 2.106 198 M HA -0.037 4.414 4.480 -0.049 0.000 0.259 198 M C 2.231 178.604 176.300 0.123 0.000 1.068 198 M CA 1.598 56.925 55.300 0.046 0.000 1.100 198 M CB -0.632 31.898 32.600 -0.116 0.000 1.351 198 M HN 0.315 nan 8.290 nan 0.000 0.404 199 L N -0.853 120.363 121.223 -0.012 0.000 2.072 199 L HA -0.197 4.114 4.340 -0.049 0.000 0.205 199 L C 2.761 179.618 176.870 -0.021 0.000 1.079 199 L CA 0.856 55.706 54.840 0.017 0.000 0.752 199 L CB -0.619 41.318 42.059 -0.204 0.000 0.906 199 L HN 0.319 nan 8.230 nan 0.000 0.436 200 Q N 0.467 120.218 119.800 -0.081 0.000 2.020 200 Q HA -0.217 4.093 4.340 -0.049 0.000 0.202 200 Q C 2.592 178.525 176.000 -0.111 0.000 0.982 200 Q CA 2.308 58.032 55.803 -0.132 0.000 0.838 200 Q CB -0.452 28.225 28.738 -0.103 0.000 0.899 200 Q HN 0.516 nan 8.270 nan 0.000 0.423 201 K N 0.692 121.063 120.400 -0.050 0.000 2.063 201 K HA -0.143 4.148 4.320 -0.049 0.000 0.208 201 K C 1.874 178.442 176.600 -0.054 0.000 1.048 201 K CA 1.959 58.223 56.287 -0.038 0.000 0.928 201 K CB -0.767 31.735 32.500 0.004 0.000 0.713 201 K HN 0.184 nan 8.250 nan 0.000 0.442 202 M N 0.766 120.357 119.600 -0.015 0.000 2.175 202 M HA -0.006 4.444 4.480 -0.049 0.000 0.264 202 M C 2.123 178.360 176.300 -0.106 0.000 1.063 202 M CA 2.015 57.280 55.300 -0.057 0.000 1.119 202 M CB -0.075 32.561 32.600 0.059 0.000 1.377 202 M HN 0.377 nan 8.290 nan 0.000 0.415 203 K N 0.440 120.746 120.400 -0.157 0.000 2.097 203 K HA 0.013 4.303 4.320 -0.049 0.000 0.206 203 K C 1.723 178.152 176.600 -0.286 0.000 1.049 203 K CA 1.902 57.928 56.287 -0.436 0.000 0.933 203 K CB -0.870 31.101 32.500 -0.883 0.000 0.717 203 K HN 0.337 nan 8.250 nan 0.000 0.442 204 A N 0.188 122.885 122.820 -0.204 0.000 1.865 204 A HA -0.200 4.091 4.320 -0.049 0.000 0.217 204 A C 2.493 180.007 177.584 -0.115 0.000 1.191 204 A CA 2.629 54.581 52.037 -0.143 0.000 0.623 204 A CB -1.673 17.264 19.000 -0.105 0.000 0.826 204 A HN 0.730 nan 8.150 nan 0.000 0.444 205 H N -1.047 117.948 119.070 -0.126 0.000 2.319 205 H HA 0.106 4.632 4.556 -0.049 0.000 0.297 205 H C 1.478 176.738 175.328 -0.113 0.000 1.097 205 H CA 1.718 57.695 56.048 -0.119 0.000 1.285 205 H CB -1.244 28.413 29.762 -0.176 0.000 1.368 205 H HN 0.349 nan 8.280 nan 0.000 0.495 206 V N 0.000 119.818 119.914 -0.160 0.000 2.409 206 V HA 0.000 4.091 4.120 -0.049 0.000 0.244 206 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 206 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556