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 3kl2_1_J DATA FIRST_RESID 36 DATA SEQUENCE LELDPARTAI VLIEYQNEFT SDGGVLHGAV ADVMQHTGML ANTVAVVDAA DATA SEQUENCE RQAGVPIMHA PITFAEGYGE LTRHPYGILK GVVDGKAFVK GTWGAAIVDE DATA SEQUENCE LAPVNGDIVI EGKRGLDTFA STNLDFILRS KGVDTIVLGG FLTNCCVEST DATA SEQUENCE MRTGYERGFR VITLTDCVAA TSQEEHNNAI SYDFPMFSVP MTSADVIAAL 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.877 176.870 0.012 0.000 1.165 36 L CA 0.000 54.848 54.840 0.013 0.000 0.813 36 L CB 0.000 42.068 42.059 0.014 0.000 0.961 37 E N 3.444 123.651 120.200 0.012 0.000 2.165 37 E HA 0.791 5.141 4.350 -0.000 0.000 0.266 37 E C -1.260 175.347 176.600 0.012 0.000 0.889 37 E CA -0.580 55.826 56.400 0.010 0.000 0.756 37 E CB 2.882 32.587 29.700 0.008 0.000 1.131 37 E HN 0.706 nan 8.360 nan 0.000 0.411 38 L N 2.265 123.494 121.223 0.010 0.000 2.317 38 L HA 0.346 4.686 4.340 -0.000 0.000 0.281 38 L C -0.025 176.851 176.870 0.010 0.000 1.024 38 L CA -0.887 53.960 54.840 0.012 0.000 0.810 38 L CB 1.346 43.410 42.059 0.010 0.000 1.240 38 L HN 0.367 nan 8.230 nan 0.000 0.427 39 D N 3.801 124.208 120.400 0.012 0.000 2.303 39 D HA 0.290 4.930 4.640 -0.000 0.000 0.236 39 D C -1.910 174.396 176.300 0.010 0.000 1.068 39 D CA -2.141 51.864 54.000 0.010 0.000 0.830 39 D CB 2.210 43.016 40.800 0.010 0.000 1.109 39 D HN 0.115 nan 8.370 nan 0.000 0.496 40 P HA -0.057 nan 4.420 nan 0.000 0.216 40 P C 0.794 178.098 177.300 0.007 0.000 1.150 40 P CA 1.038 64.141 63.100 0.005 0.000 0.837 40 P CB 0.191 31.893 31.700 0.003 0.000 0.786 41 A N -0.979 121.846 122.820 0.008 0.000 2.235 41 A HA 0.189 4.509 4.320 -0.000 0.000 0.208 41 A C 1.905 179.498 177.584 0.015 0.000 1.172 41 A CA 1.263 53.306 52.037 0.009 0.000 0.786 41 A CB -0.906 18.098 19.000 0.007 0.000 0.804 41 A HN 0.219 nan 8.150 nan 0.000 0.479 42 R N -0.679 119.833 120.500 0.020 0.000 2.592 42 R HA 0.429 4.769 4.340 -0.000 0.000 0.439 42 R C 0.081 176.409 176.300 0.046 0.000 0.995 42 R CA 0.536 56.656 56.100 0.033 0.000 1.141 42 R CB -0.957 29.360 30.300 0.029 0.000 1.495 42 R HN 0.270 nan 8.270 nan 0.000 0.579 43 T N -0.040 114.532 114.554 0.031 0.000 2.924 43 T HA 0.883 5.233 4.350 -0.000 0.000 0.291 43 T C -0.755 173.950 174.700 0.008 0.000 1.045 43 T CA 0.023 62.138 62.100 0.025 0.000 1.015 43 T CB 1.770 70.646 68.868 0.014 0.000 1.103 43 T HN 0.734 nan 8.240 nan 0.000 0.496 44 A N 1.925 124.740 122.820 -0.009 0.000 2.520 44 A HA 0.722 5.042 4.320 -0.000 0.000 0.298 44 A C -1.393 176.156 177.584 -0.058 0.000 1.051 44 A CA -0.723 51.292 52.037 -0.036 0.000 0.690 44 A CB 1.067 20.039 19.000 -0.046 0.000 1.281 44 A HN 0.650 nan 8.150 nan 0.000 0.402 45 I N 2.349 122.873 120.570 -0.077 0.000 2.315 45 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 45 I C -0.301 175.736 176.117 -0.134 0.000 1.006 45 I CA -0.519 60.721 61.300 -0.100 0.000 1.265 45 I CB 0.801 38.731 38.000 -0.117 0.000 1.387 45 I HN 0.260 nan 8.210 nan 0.000 0.475 46 V N 7.837 127.677 119.914 -0.124 0.000 2.311 46 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 46 V C 0.259 176.299 176.094 -0.091 0.000 1.022 46 V CA -0.550 61.670 62.300 -0.133 0.000 0.830 46 V CB 1.479 33.210 31.823 -0.154 0.000 1.012 46 V HN 0.435 nan 8.190 nan 0.000 0.452 47 L N 6.399 127.555 121.223 -0.111 0.000 2.255 47 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 47 L C -0.307 176.691 176.870 0.213 0.000 1.046 47 L CA -0.243 54.620 54.840 0.039 0.000 0.816 47 L CB 1.209 43.102 42.059 -0.277 0.000 1.197 47 L HN 0.494 nan 8.230 nan 0.000 0.427 48 I N 3.974 124.692 120.570 0.245 0.000 2.312 48 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 48 I C 0.371 176.605 176.117 0.195 0.000 1.031 48 I CA -0.122 61.259 61.300 0.135 0.000 1.293 48 I CB 0.507 38.522 38.000 0.025 0.000 1.403 48 I HN 0.683 nan 8.210 nan 0.000 0.484 49 E N 3.976 124.316 120.200 0.232 0.000 2.320 49 E HA -0.270 4.080 4.350 -0.000 0.000 0.234 49 E C -0.940 175.891 176.600 0.384 0.000 1.183 49 E CA 0.361 56.926 56.400 0.276 0.000 0.713 49 E CB -1.445 28.412 29.700 0.262 0.000 1.226 49 E HN 0.535 nan 8.360 nan 0.000 0.382 50 Y N 0.930 121.430 120.300 0.333 0.000 2.623 50 Y HA 0.129 4.679 4.550 -0.000 0.000 0.341 50 Y C 0.998 177.018 175.900 0.201 0.000 1.292 50 Y CA 0.181 58.490 58.100 0.350 0.000 1.840 50 Y CB 0.284 38.918 38.460 0.289 0.000 1.865 50 Y HN 0.157 nan 8.280 nan 0.000 0.440 51 Q N 0.231 120.185 119.800 0.257 0.000 2.345 51 Q HA 0.243 4.583 4.340 -0.000 0.000 0.268 51 Q C 0.689 176.624 176.000 -0.107 0.000 1.054 51 Q CA -0.893 54.959 55.803 0.081 0.000 0.835 51 Q CB 1.322 30.169 28.738 0.183 0.000 1.339 51 Q HN 0.444 nan 8.270 nan 0.000 0.447 52 N N 1.202 119.671 118.700 -0.384 0.000 2.137 52 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 52 N C 1.162 176.358 175.510 -0.524 0.000 1.017 52 N CA 1.299 53.936 53.050 -0.688 0.000 0.859 52 N CB 0.193 37.613 38.487 -1.779 0.000 1.002 52 N HN 0.604 nan 8.380 nan 0.000 0.428 53 E N -0.435 119.458 120.200 -0.511 0.000 2.219 53 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 53 E C 1.050 177.352 176.600 -0.496 0.000 0.998 53 E CA 1.111 57.172 56.400 -0.565 0.000 0.818 53 E CB -0.032 29.018 29.700 -1.082 0.000 0.741 53 E HN 0.309 nan 8.360 nan 0.000 0.477 54 F N -1.979 117.795 119.950 -0.292 0.000 2.514 54 F HA 0.164 4.691 4.527 -0.000 0.000 0.281 54 F C 2.329 178.048 175.800 -0.136 0.000 1.060 54 F CA 0.795 58.555 58.000 -0.401 0.000 1.397 54 F CB -0.476 37.833 39.000 -1.151 0.000 1.129 54 F HN -0.102 nan 8.300 nan 0.000 0.620 55 T N -0.517 114.062 114.554 0.041 0.000 2.942 55 T HA 0.056 4.406 4.350 -0.000 0.000 0.265 55 T C 0.560 175.233 174.700 -0.045 0.000 1.062 55 T CA 0.930 63.107 62.100 0.128 0.000 1.139 55 T CB -0.122 68.811 68.868 0.110 0.000 0.883 55 T HN 0.014 nan 8.240 nan 0.000 0.468 56 S N 0.704 116.228 115.700 -0.293 0.000 2.568 56 S HA 0.557 5.027 4.470 -0.000 0.000 0.293 56 S C -0.514 173.767 174.600 -0.532 0.000 1.089 56 S CA -0.913 57.081 58.200 -0.344 0.000 0.945 56 S CB 1.410 64.653 63.200 0.072 0.000 1.077 56 S HN 0.482 nan 8.310 nan 0.000 0.485 57 D N -0.194 119.971 120.400 -0.391 0.000 2.472 57 D HA 0.441 5.081 4.640 -0.000 0.000 0.248 57 D C 1.361 177.674 176.300 0.023 0.000 1.174 57 D CA 0.391 54.319 54.000 -0.119 0.000 0.883 57 D CB -0.608 40.188 40.800 -0.007 0.000 1.149 57 D HN 1.304 nan 8.370 nan 0.000 0.488 58 G N 0.899 109.739 108.800 0.066 0.000 2.391 58 G HA2 0.145 4.105 3.960 -0.000 0.000 0.204 58 G HA3 0.145 4.105 3.960 -0.000 0.000 0.204 58 G C 1.042 176.033 174.900 0.152 0.000 1.012 58 G CA 0.317 45.456 45.100 0.066 0.000 0.651 58 G HN 1.687 nan 8.290 nan 0.000 0.494 59 G N 0.381 109.301 108.800 0.199 0.000 2.432 59 G HA2 0.479 4.439 3.960 -0.000 0.000 0.239 59 G HA3 0.479 4.439 3.960 -0.000 0.000 0.239 59 G C 1.318 176.215 174.900 -0.004 0.000 1.291 59 G CA 0.464 45.612 45.100 0.079 0.000 0.863 59 G HN 0.841 nan 8.290 nan 0.000 0.560 60 V N 2.390 122.237 119.914 -0.112 0.000 2.380 60 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 60 V C 2.218 178.248 176.094 -0.107 0.000 1.063 60 V CA 1.619 63.847 62.300 -0.120 0.000 1.055 60 V CB -0.391 31.317 31.823 -0.191 0.000 0.657 60 V HN 0.599 nan 8.190 nan 0.000 0.455 61 L N -1.515 119.606 121.223 -0.169 0.000 2.910 61 L HA 0.240 4.580 4.340 -0.000 0.000 0.252 61 L C 1.820 178.723 176.870 0.054 0.000 1.195 61 L CA -0.029 54.765 54.840 -0.077 0.000 1.003 61 L CB -0.178 41.777 42.059 -0.173 0.000 1.328 61 L HN 0.300 nan 8.230 nan 0.000 0.540 62 H N 0.680 119.733 119.070 -0.028 0.000 2.363 62 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 62 H C 2.084 177.445 175.328 0.055 0.000 1.074 62 H CA 1.626 57.694 56.048 0.033 0.000 1.354 62 H CB 0.200 29.983 29.762 0.036 0.000 1.397 62 H HN 0.222 nan 8.280 nan 0.000 0.516 63 G N 0.044 108.860 108.800 0.028 0.000 2.469 63 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 63 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 63 G C 1.856 176.733 174.900 -0.038 0.000 1.136 63 G CA 1.002 46.090 45.100 -0.021 0.000 0.759 63 G HN 0.601 nan 8.290 nan 0.000 0.562 64 A N 0.352 123.172 122.820 0.001 0.000 1.898 64 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 64 A C 2.656 180.253 177.584 0.021 0.000 1.181 64 A CA 2.375 54.428 52.037 0.027 0.000 0.620 64 A CB -0.693 18.350 19.000 0.072 0.000 0.819 64 A HN 0.941 nan 8.150 nan 0.000 0.442 65 V N -2.902 117.029 119.914 0.029 0.000 2.951 65 V HA 0.205 4.325 4.120 -0.000 0.000 0.255 65 V C 2.354 178.415 176.094 -0.055 0.000 1.088 65 V CA 1.124 63.450 62.300 0.043 0.000 1.109 65 V CB -1.228 30.700 31.823 0.176 0.000 0.724 65 V HN 0.549 nan 8.190 nan 0.000 0.471 66 A N 1.537 124.251 122.820 -0.176 0.000 1.944 66 A HA -0.405 3.915 4.320 -0.000 0.000 0.222 66 A C 2.083 179.604 177.584 -0.106 0.000 1.237 66 A CA 3.603 55.503 52.037 -0.229 0.000 0.668 66 A CB -1.723 17.143 19.000 -0.224 0.000 0.830 66 A HN 0.875 nan 8.150 nan 0.000 0.471 67 D N -1.747 118.607 120.400 -0.077 0.000 2.269 67 D HA 0.193 4.833 4.640 -0.000 0.000 0.208 67 D C 1.738 177.987 176.300 -0.084 0.000 0.963 67 D CA 1.432 55.394 54.000 -0.062 0.000 0.864 67 D CB -0.379 40.392 40.800 -0.048 0.000 0.936 67 D HN 0.311 nan 8.370 nan 0.000 0.505 68 V N -0.221 119.626 119.914 -0.112 0.000 2.992 68 V HA 0.025 4.144 4.120 -0.000 0.000 0.250 68 V C 2.623 178.616 176.094 -0.169 0.000 1.090 68 V CA 0.773 62.954 62.300 -0.198 0.000 1.101 68 V CB -0.017 31.632 31.823 -0.290 0.000 0.743 68 V HN 0.455 nan 8.190 nan 0.000 0.468 69 M N 0.488 120.041 119.600 -0.077 0.000 2.213 69 M HA -0.228 4.252 4.480 -0.000 0.000 0.263 69 M C 2.361 178.657 176.300 -0.007 0.000 1.062 69 M CA 2.108 57.402 55.300 -0.011 0.000 1.105 69 M CB -0.245 32.408 32.600 0.089 0.000 1.385 69 M HN 0.582 nan 8.290 nan 0.000 0.417 70 Q N -0.755 119.032 119.800 -0.021 0.000 2.096 70 Q HA -0.148 4.192 4.340 -0.000 0.000 0.197 70 Q C 1.892 177.880 176.000 -0.020 0.000 0.964 70 Q CA 1.748 57.549 55.803 -0.004 0.000 0.838 70 Q CB -0.720 28.018 28.738 0.000 0.000 0.906 70 Q HN 0.670 nan 8.270 nan 0.000 0.444 71 H N 0.444 119.484 119.070 -0.049 0.000 2.462 71 H HA -0.003 4.553 4.556 -0.000 0.000 0.292 71 H C 2.204 177.504 175.328 -0.047 0.000 1.049 71 H CA 1.814 57.832 56.048 -0.050 0.000 1.334 71 H CB -0.703 29.018 29.762 -0.070 0.000 1.404 71 H HN 0.698 nan 8.280 nan 0.000 0.544 72 T N -4.048 110.466 114.554 -0.066 0.000 3.009 72 T HA 0.331 4.681 4.350 -0.000 0.000 0.258 72 T C 2.245 176.939 174.700 -0.011 0.000 1.063 72 T CA 1.013 63.088 62.100 -0.042 0.000 1.139 72 T CB -0.372 68.457 68.868 -0.066 0.000 0.890 72 T HN 1.599 nan 8.240 nan 0.000 0.471 73 G N 2.154 110.953 108.800 -0.002 0.000 2.160 73 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 73 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 73 G C 0.805 175.726 174.900 0.035 0.000 1.008 73 G CA 0.791 45.904 45.100 0.023 0.000 0.724 73 G HN 0.797 nan 8.290 nan 0.000 0.514 74 M N -1.452 118.160 119.600 0.020 0.000 2.143 74 M HA 0.054 4.534 4.480 -0.000 0.000 0.258 74 M C 2.101 178.462 176.300 0.101 0.000 1.071 74 M CA 2.582 57.899 55.300 0.028 0.000 1.088 74 M CB -0.698 31.866 32.600 -0.060 0.000 1.360 74 M HN 0.366 nan 8.290 nan 0.000 0.404 75 L N 0.847 122.152 121.223 0.136 0.000 1.976 75 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 75 L C 2.764 179.704 176.870 0.116 0.000 1.071 75 L CA 2.387 57.342 54.840 0.190 0.000 0.746 75 L CB -1.326 40.855 42.059 0.203 0.000 0.890 75 L HN 0.453 nan 8.230 nan 0.000 0.432 76 A N -0.476 122.394 122.820 0.083 0.000 1.908 76 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 76 A C 2.042 179.649 177.584 0.039 0.000 1.181 76 A CA 2.014 54.084 52.037 0.054 0.000 0.627 76 A CB -0.896 18.131 19.000 0.046 0.000 0.818 76 A HN 0.641 nan 8.150 nan 0.000 0.445 77 N N -0.161 118.563 118.700 0.040 0.000 2.149 77 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 77 N C 1.663 177.184 175.510 0.019 0.000 1.019 77 N CA 1.963 55.030 53.050 0.029 0.000 0.857 77 N CB -0.895 37.611 38.487 0.031 0.000 0.997 77 N HN 0.533 nan 8.380 nan 0.000 0.426 78 T N 0.804 115.376 114.554 0.029 0.000 2.812 78 T HA 0.010 4.360 4.350 -0.000 0.000 0.264 78 T C 2.191 176.855 174.700 -0.061 0.000 1.042 78 T CA 0.578 62.664 62.100 -0.023 0.000 1.140 78 T CB -0.242 68.607 68.868 -0.031 0.000 0.870 78 T HN -0.027 nan 8.240 nan 0.000 0.445 79 V N 1.870 121.768 119.914 -0.027 0.000 2.392 79 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 79 V C 2.859 178.942 176.094 -0.018 0.000 1.059 79 V CA 1.707 63.994 62.300 -0.023 0.000 1.051 79 V CB -1.209 30.618 31.823 0.008 0.000 0.658 79 V HN 0.524 nan 8.190 nan 0.000 0.455 80 A N -0.155 122.660 122.820 -0.007 0.000 1.855 80 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 80 A C 2.405 179.980 177.584 -0.014 0.000 1.191 80 A CA 1.873 53.906 52.037 -0.006 0.000 0.613 80 A CB -0.732 18.269 19.000 0.003 0.000 0.829 80 A HN 0.297 nan 8.150 nan 0.000 0.442 81 V N -0.204 119.698 119.914 -0.020 0.000 2.252 81 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 81 V C 2.590 178.659 176.094 -0.042 0.000 1.056 81 V CA 2.206 64.489 62.300 -0.028 0.000 1.022 81 V CB -0.923 30.881 31.823 -0.032 0.000 0.641 81 V HN 0.364 nan 8.190 nan 0.000 0.445 82 V N 0.562 120.439 119.914 -0.062 0.000 2.287 82 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 82 V C 2.636 178.705 176.094 -0.041 0.000 1.053 82 V CA 2.616 64.873 62.300 -0.072 0.000 1.027 82 V CB -1.316 30.448 31.823 -0.097 0.000 0.646 82 V HN 0.812 nan 8.190 nan 0.000 0.447 83 D N -0.475 119.909 120.400 -0.028 0.000 2.144 83 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 83 D C 2.146 178.438 176.300 -0.013 0.000 0.984 83 D CA 1.723 55.714 54.000 -0.015 0.000 0.834 83 D CB -0.413 40.382 40.800 -0.008 0.000 0.955 83 D HN 0.582 nan 8.370 nan 0.000 0.465 84 A N 0.375 123.186 122.820 -0.015 0.000 1.930 84 A HA 0.326 4.646 4.320 -0.000 0.000 0.217 84 A C 2.780 180.355 177.584 -0.014 0.000 1.175 84 A CA 2.352 54.382 52.037 -0.011 0.000 0.627 84 A CB -0.696 18.298 19.000 -0.010 0.000 0.815 84 A HN 0.927 nan 8.150 nan 0.000 0.443 85 A N -0.109 122.698 122.820 -0.022 0.000 1.908 85 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 85 A C 2.278 179.851 177.584 -0.018 0.000 1.181 85 A CA 1.505 53.528 52.037 -0.024 0.000 0.627 85 A CB -0.490 18.487 19.000 -0.039 0.000 0.818 85 A HN 0.507 nan 8.150 nan 0.000 0.445 86 R N -1.165 119.324 120.500 -0.017 0.000 2.073 86 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 86 R C 2.452 178.749 176.300 -0.006 0.000 1.134 86 R CA 1.705 57.798 56.100 -0.010 0.000 0.952 86 R CB -0.505 29.790 30.300 -0.007 0.000 0.850 86 R HN 0.627 nan 8.270 nan 0.000 0.433 87 Q N 0.760 120.557 119.800 -0.005 0.000 2.112 87 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 87 Q C 1.728 177.726 176.000 -0.003 0.000 0.987 87 Q CA 2.220 58.022 55.803 -0.003 0.000 0.858 87 Q CB -0.286 28.450 28.738 -0.002 0.000 0.905 87 Q HN 0.382 nan 8.270 nan 0.000 0.420 88 A N -1.269 121.548 122.820 -0.004 0.000 2.206 88 A HA 0.332 4.652 4.320 -0.000 0.000 0.211 88 A C 1.533 179.115 177.584 -0.003 0.000 1.158 88 A CA 0.915 52.950 52.037 -0.003 0.000 0.761 88 A CB -0.679 18.318 19.000 -0.004 0.000 0.801 88 A HN 0.691 nan 8.150 nan 0.000 0.473 89 G N -1.262 107.535 108.800 -0.004 0.000 2.153 89 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.252 89 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.252 89 G C 0.150 175.048 174.900 -0.004 0.000 0.994 89 G CA 0.214 45.313 45.100 -0.003 0.000 0.698 89 G HN 0.782 nan 8.290 nan 0.000 0.521 90 V N 2.661 122.571 119.914 -0.008 0.000 2.508 90 V HA 0.353 4.473 4.120 -0.000 0.000 0.281 90 V C -1.000 175.083 176.094 -0.017 0.000 1.041 90 V CA -1.129 61.164 62.300 -0.011 0.000 1.016 90 V CB 1.135 32.949 31.823 -0.015 0.000 0.984 90 V HN 0.258 nan 8.190 nan 0.000 0.478 91 P HA 0.224 nan 4.420 nan 0.000 0.271 91 P C -0.797 176.478 177.300 -0.043 0.000 1.216 91 P CA -0.202 62.887 63.100 -0.018 0.000 0.776 91 P CB 0.703 32.398 31.700 -0.008 0.000 0.881 92 I N 3.843 124.383 120.570 -0.050 0.000 2.336 92 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 92 I C 0.683 176.738 176.117 -0.102 0.000 0.991 92 I CA -0.477 60.757 61.300 -0.110 0.000 1.227 92 I CB 0.374 38.305 38.000 -0.116 0.000 1.366 92 I HN 0.280 nan 8.210 nan 0.000 0.466 93 M N 6.052 125.559 119.600 -0.156 0.000 2.125 93 M HA 0.333 4.813 4.480 -0.000 0.000 0.321 93 M C -0.887 175.315 176.300 -0.164 0.000 0.983 93 M CA -0.548 54.691 55.300 -0.102 0.000 0.934 93 M CB 1.351 33.898 32.600 -0.089 0.000 1.542 93 M HN 0.423 nan 8.290 nan 0.000 0.424 94 H N 1.497 120.544 119.070 -0.039 0.000 2.527 94 H HA 0.560 5.116 4.556 0.000 0.000 0.321 94 H C -0.277 175.038 175.328 -0.021 0.000 1.087 94 H CA -0.186 55.853 56.048 -0.015 0.000 1.337 94 H CB 1.176 30.934 29.762 -0.006 0.000 1.440 94 H HN 0.758 nan 8.280 nan 0.000 0.490 95 A N 5.495 128.376 122.820 0.102 0.000 2.536 95 A HA 0.334 4.654 4.320 -0.000 0.000 0.329 95 A C -2.688 174.921 177.584 0.041 0.000 1.321 95 A CA -1.547 50.504 52.037 0.023 0.000 0.804 95 A CB 0.105 19.072 19.000 -0.054 0.000 1.126 95 A HN 0.445 nan 8.150 nan 0.000 0.480 96 P HA 0.454 nan 4.420 nan 0.000 0.284 96 P C -0.522 176.719 177.300 -0.097 0.000 1.258 96 P CA -0.419 62.685 63.100 0.008 0.000 0.824 96 P CB 1.711 33.422 31.700 0.018 0.000 1.038 97 I N 1.815 122.275 120.570 -0.184 0.000 2.377 97 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 97 I C -0.393 175.555 176.117 -0.282 0.000 0.987 97 I CA -0.040 61.056 61.300 -0.339 0.000 1.185 97 I CB 1.498 39.197 38.000 -0.501 0.000 1.341 97 I HN 0.502 nan 8.210 nan 0.000 0.455 98 T N 3.070 117.398 114.554 -0.376 0.000 2.889 98 T HA 0.597 4.947 4.350 -0.000 0.000 0.315 98 T C -1.103 173.287 174.700 -0.516 0.000 1.291 98 T CA -0.618 61.363 62.100 -0.198 0.000 1.028 98 T CB 1.303 70.112 68.868 -0.099 0.000 1.235 98 T HN 0.289 nan 8.240 nan 0.000 0.491 99 F N 0.898 120.857 119.950 0.016 0.000 2.556 99 F HA 0.740 5.266 4.527 -0.000 0.000 0.314 99 F C 0.718 176.436 175.800 -0.137 0.000 1.106 99 F CA -1.133 56.841 58.000 -0.043 0.000 0.911 99 F CB 1.964 40.953 39.000 -0.019 0.000 1.190 99 F HN 1.025 nan 8.300 nan 0.000 0.448 100 A N 1.890 124.735 122.820 0.041 0.000 2.531 100 A HA 0.075 4.395 4.320 -0.000 0.000 0.236 100 A C 0.327 177.833 177.584 -0.131 0.000 1.062 100 A CA -0.212 51.806 52.037 -0.032 0.000 0.760 100 A CB -0.029 18.962 19.000 -0.015 0.000 0.995 100 A HN 0.844 nan 8.150 nan 0.000 0.501 101 E N 0.579 120.702 120.200 -0.129 0.000 2.558 101 E HA 0.266 4.616 4.350 -0.000 0.000 0.255 101 E C 1.295 177.782 176.600 -0.187 0.000 0.968 101 E CA 1.289 57.581 56.400 -0.181 0.000 0.939 101 E CB -0.026 29.619 29.700 -0.092 0.000 0.921 101 E HN 1.365 nan 8.360 nan 0.000 0.477 102 G N 4.165 112.794 108.800 -0.285 0.000 2.179 102 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 102 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 102 G C 0.145 175.057 174.900 0.019 0.000 0.990 102 G CA -0.056 44.991 45.100 -0.089 0.000 0.646 102 G HN 0.715 nan 8.290 nan 0.000 0.517 103 Y N -1.643 118.666 120.300 0.016 0.000 3.825 103 Y HA -0.246 4.304 4.550 0.000 0.000 0.221 103 Y C 2.003 177.912 175.900 0.015 0.000 1.195 103 Y CA 1.246 59.347 58.100 0.002 0.000 1.699 103 Y CB -1.779 36.623 38.460 -0.096 0.000 1.531 103 Y HN 0.856 nan 8.280 nan 0.000 0.640 104 G N -0.334 108.529 108.800 0.105 0.000 2.848 104 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.208 104 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.208 104 G C 1.125 176.071 174.900 0.077 0.000 1.152 104 G CA 0.537 45.680 45.100 0.071 0.000 0.789 104 G HN 0.610 nan 8.290 nan 0.000 0.531 105 E N -0.534 119.735 120.200 0.115 0.000 2.478 105 E HA 0.214 4.564 4.350 -0.000 0.000 0.194 105 E C 0.600 177.283 176.600 0.138 0.000 1.045 105 E CA -0.091 56.379 56.400 0.116 0.000 0.868 105 E CB 0.359 30.138 29.700 0.131 0.000 0.885 105 E HN 0.325 nan 8.360 nan 0.000 0.505 106 L N 0.102 121.419 121.223 0.156 0.000 2.304 106 L HA 0.288 4.628 4.340 -0.000 0.000 0.268 106 L C 0.672 177.582 176.870 0.066 0.000 1.010 106 L CA -0.823 54.092 54.840 0.124 0.000 0.813 106 L CB 1.487 43.620 42.059 0.123 0.000 1.315 106 L HN -0.105 nan 8.230 nan 0.000 0.445 107 T N -0.312 114.272 114.554 0.051 0.000 2.937 107 T HA -0.024 4.326 4.350 -0.000 0.000 0.316 107 T C 1.135 175.814 174.700 -0.034 0.000 1.079 107 T CA 0.252 62.367 62.100 0.025 0.000 1.131 107 T CB 0.456 69.363 68.868 0.065 0.000 1.000 107 T HN 0.527 nan 8.240 nan 0.000 0.549 108 R N 1.089 121.513 120.500 -0.127 0.000 2.189 108 R HA 0.022 4.362 4.340 -0.000 0.000 0.223 108 R C 0.609 176.673 176.300 -0.394 0.000 1.092 108 R CA 1.060 56.980 56.100 -0.300 0.000 0.989 108 R CB 0.053 30.077 30.300 -0.460 0.000 0.876 108 R HN 0.586 nan 8.270 nan 0.000 0.457 109 H N -0.230 118.860 119.070 0.033 0.000 2.471 109 H HA 0.249 4.805 4.556 -0.000 0.000 0.234 109 H C -2.235 173.136 175.328 0.070 0.000 1.388 109 H CA -2.363 53.708 56.048 0.039 0.000 1.198 109 H CB 0.177 29.964 29.762 0.041 0.000 1.714 109 H HN 0.135 nan 8.280 nan 0.000 0.536 110 P HA 0.005 nan 4.420 nan 0.000 0.269 110 P C -0.151 177.239 177.300 0.150 0.000 1.209 110 P CA 0.104 63.257 63.100 0.087 0.000 0.776 110 P CB 1.092 32.770 31.700 -0.037 0.000 0.876 111 Y N -0.281 120.032 120.300 0.021 0.000 2.686 111 Y HA 0.685 5.234 4.550 -0.000 0.000 0.330 111 Y C 0.766 176.674 175.900 0.013 0.000 1.082 111 Y CA -0.365 57.744 58.100 0.015 0.000 1.158 111 Y CB 0.216 38.688 38.460 0.019 0.000 1.333 111 Y HN 0.867 nan 8.280 nan 0.000 0.519 112 G N 1.126 109.880 108.800 -0.077 0.000 2.633 112 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 112 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 112 G C 0.392 175.226 174.900 -0.109 0.000 1.310 112 G CA 0.494 45.507 45.100 -0.146 0.000 0.914 112 G HN 1.360 nan 8.290 nan 0.000 0.569 113 I N 0.220 120.740 120.570 -0.082 0.000 2.315 113 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 113 I C 2.595 178.687 176.117 -0.042 0.000 1.125 113 I CA 2.056 63.338 61.300 -0.030 0.000 1.392 113 I CB -0.367 37.636 38.000 0.004 0.000 1.065 113 I HN 0.463 nan 8.210 nan 0.000 0.424 114 L N -0.248 120.924 121.223 -0.085 0.000 2.291 114 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 114 L C 2.476 179.255 176.870 -0.151 0.000 1.120 114 L CA 0.918 55.701 54.840 -0.094 0.000 0.799 114 L CB -0.646 41.363 42.059 -0.084 0.000 0.925 114 L HN 0.221 nan 8.230 nan 0.000 0.446 115 K N 0.520 120.846 120.400 -0.123 0.000 2.044 115 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 115 K C 1.975 178.495 176.600 -0.133 0.000 1.049 115 K CA 1.641 57.859 56.287 -0.115 0.000 0.927 115 K CB -0.362 32.111 32.500 -0.046 0.000 0.713 115 K HN 0.381 nan 8.250 nan 0.000 0.443 116 G N -0.028 108.721 108.800 -0.085 0.000 2.498 116 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 116 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 116 G C 1.346 176.188 174.900 -0.096 0.000 1.119 116 G CA 0.577 45.636 45.100 -0.068 0.000 0.766 116 G HN 0.202 nan 8.290 nan 0.000 0.552 117 V N 0.134 119.967 119.914 -0.135 0.000 2.446 117 V HA -0.082 4.038 4.120 -0.000 0.000 0.244 117 V C 2.887 178.730 176.094 -0.418 0.000 1.039 117 V CA 1.036 63.240 62.300 -0.160 0.000 1.045 117 V CB 0.095 31.847 31.823 -0.119 0.000 0.681 117 V HN 0.234 nan 8.190 nan 0.000 0.459 118 V N 0.312 119.849 119.914 -0.629 0.000 2.270 118 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 118 V C 2.297 178.073 176.094 -0.529 0.000 1.043 118 V CA 2.191 63.876 62.300 -1.025 0.000 1.014 118 V CB -0.678 30.669 31.823 -0.794 0.000 0.645 118 V HN 0.514 nan 8.190 nan 0.000 0.447 119 D N 0.925 121.151 120.400 -0.291 0.000 2.117 119 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 119 D C 1.972 178.207 176.300 -0.107 0.000 0.987 119 D CA 1.698 55.606 54.000 -0.154 0.000 0.829 119 D CB -0.471 40.267 40.800 -0.102 0.000 0.961 119 D HN 0.499 nan 8.370 nan 0.000 0.460 120 G N -0.089 108.646 108.800 -0.110 0.000 3.314 120 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.238 120 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.238 120 G C 0.102 174.966 174.900 -0.060 0.000 1.184 120 G CA -0.364 44.691 45.100 -0.075 0.000 0.806 120 G HN 0.141 nan 8.290 nan 0.000 0.536 121 K N -0.549 119.828 120.400 -0.038 0.000 3.356 121 K HA -0.200 4.120 4.320 -0.000 0.000 0.270 121 K C 0.576 177.229 176.600 0.088 0.000 0.901 121 K CA 0.162 56.516 56.287 0.111 0.000 0.688 121 K CB -1.342 31.221 32.500 0.104 0.000 1.460 121 K HN 0.495 nan 8.250 nan 0.000 0.458 122 A N 0.192 123.041 122.820 0.049 0.000 2.294 122 A HA 0.742 5.062 4.320 -0.000 0.000 0.330 122 A C 0.466 178.111 177.584 0.101 0.000 1.133 122 A CA -0.439 51.514 52.037 -0.141 0.000 0.836 122 A CB 0.174 18.928 19.000 -0.410 0.000 1.190 122 A HN 0.451 nan 8.150 nan 0.000 0.492 123 F N -0.758 119.228 119.950 0.060 0.000 3.074 123 F HA -0.177 4.350 4.527 0.000 0.000 0.289 123 F C 0.391 176.304 175.800 0.188 0.000 0.863 123 F CA 0.169 58.240 58.000 0.119 0.000 1.121 123 F CB -2.075 37.067 39.000 0.237 0.000 1.169 123 F HN 0.259 nan 8.300 nan 0.000 0.570 124 V N 1.309 121.336 119.914 0.189 0.000 2.521 124 V HA 0.027 4.147 4.120 -0.000 0.000 0.286 124 V C 1.147 177.280 176.094 0.066 0.000 1.034 124 V CA -0.733 61.614 62.300 0.079 0.000 1.045 124 V CB 1.178 32.982 31.823 -0.032 0.000 0.974 124 V HN 0.099 nan 8.190 nan 0.000 0.480 125 K N 3.169 123.595 120.400 0.043 0.000 2.550 125 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 125 K C 1.350 177.955 176.600 0.009 0.000 0.987 125 K CA 1.261 57.557 56.287 0.015 0.000 1.048 125 K CB 0.188 32.681 32.500 -0.011 0.000 0.879 125 K HN 1.151 nan 8.250 nan 0.000 0.491 126 G N 2.215 111.021 108.800 0.010 0.000 2.253 126 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 126 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 126 G C 0.409 175.329 174.900 0.033 0.000 0.998 126 G CA 0.817 45.925 45.100 0.013 0.000 0.621 126 G HN 0.835 nan 8.290 nan 0.000 0.524 127 T N -2.898 111.681 114.554 0.043 0.000 2.788 127 T HA 0.373 4.723 4.350 -0.000 0.000 0.287 127 T C 1.036 175.804 174.700 0.113 0.000 1.007 127 T CA 0.618 62.767 62.100 0.081 0.000 1.005 127 T CB 1.431 70.343 68.868 0.073 0.000 1.012 127 T HN 0.810 nan 8.240 nan 0.000 0.530 128 W N 1.557 122.839 121.300 -0.030 0.000 2.381 128 W HA 0.132 4.792 4.660 0.000 0.000 0.301 128 W C 2.256 178.751 176.519 -0.041 0.000 1.205 128 W CA 1.502 58.828 57.345 -0.032 0.000 1.285 128 W CB -0.892 28.544 29.460 -0.040 0.000 1.133 128 W HN 0.897 nan 8.180 nan 0.000 0.521 129 G N 0.490 109.315 108.800 0.042 0.000 2.469 129 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 129 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 129 G C 1.498 176.215 174.900 -0.305 0.000 1.136 129 G CA 1.293 46.240 45.100 -0.255 0.000 0.759 129 G HN 0.471 nan 8.290 nan 0.000 0.562 130 A N -0.153 122.595 122.820 -0.119 0.000 2.251 130 A HA 0.722 5.042 4.320 -0.000 0.000 0.209 130 A C 1.437 178.986 177.584 -0.058 0.000 1.187 130 A CA 0.868 52.907 52.037 0.005 0.000 0.823 130 A CB -0.138 18.904 19.000 0.071 0.000 0.846 130 A HN 0.723 nan 8.150 nan 0.000 0.486 131 A N -0.010 122.701 122.820 -0.181 0.000 2.354 131 A HA 0.573 4.893 4.320 -0.000 0.000 0.269 131 A C 0.047 177.518 177.584 -0.187 0.000 1.109 131 A CA -0.434 51.498 52.037 -0.175 0.000 0.800 131 A CB -0.096 18.781 19.000 -0.204 0.000 1.045 131 A HN 0.344 nan 8.150 nan 0.000 0.489 132 I N 1.817 122.321 120.570 -0.111 0.000 2.648 132 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 132 I C 0.776 176.847 176.117 -0.077 0.000 1.153 132 I CA 0.357 61.618 61.300 -0.065 0.000 1.426 132 I CB 1.047 38.979 38.000 -0.113 0.000 1.381 132 I HN 0.471 nan 8.210 nan 0.000 0.571 133 V N 6.564 126.472 119.914 -0.011 0.000 2.788 133 V HA -0.113 4.007 4.120 -0.000 0.000 0.307 133 V C 0.777 176.882 176.094 0.018 0.000 1.069 133 V CA 0.412 62.711 62.300 -0.002 0.000 1.173 133 V CB 0.814 32.690 31.823 0.089 0.000 0.925 133 V HN 0.874 nan 8.190 nan 0.000 0.492 134 D N 2.759 123.175 120.400 0.027 0.000 2.178 134 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 134 D C 1.865 178.184 176.300 0.032 0.000 0.974 134 D CA 1.484 55.501 54.000 0.028 0.000 0.841 134 D CB 0.065 40.896 40.800 0.050 0.000 0.953 134 D HN 0.792 nan 8.370 nan 0.000 0.478 135 E N 0.064 120.293 120.200 0.049 0.000 2.171 135 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 135 E C 1.115 177.737 176.600 0.037 0.000 0.997 135 E CA 0.748 57.176 56.400 0.047 0.000 0.810 135 E CB 0.032 29.772 29.700 0.065 0.000 0.738 135 E HN 0.402 nan 8.360 nan 0.000 0.467 136 L N 0.415 121.664 121.223 0.044 0.000 3.110 136 L HA 0.284 4.624 4.340 -0.000 0.000 0.266 136 L C 0.251 177.142 176.870 0.035 0.000 1.257 136 L CA -0.659 54.217 54.840 0.060 0.000 1.038 136 L CB 0.663 42.755 42.059 0.054 0.000 1.395 136 L HN -0.106 nan 8.230 nan 0.000 0.566 137 A N 0.776 123.583 122.820 -0.022 0.000 2.511 137 A HA 0.379 4.699 4.320 -0.000 0.000 0.242 137 A C -2.190 175.322 177.584 -0.120 0.000 1.069 137 A CA -0.748 51.231 52.037 -0.095 0.000 0.763 137 A CB -0.416 18.555 19.000 -0.048 0.000 1.001 137 A HN 0.032 nan 8.150 nan 0.000 0.498 138 P HA 0.361 nan 4.420 nan 0.000 0.270 138 P C -0.186 177.087 177.300 -0.044 0.000 1.242 138 P CA 0.509 63.521 63.100 -0.147 0.000 0.768 138 P CB 0.584 32.157 31.700 -0.211 0.000 0.820 139 V N 3.828 123.746 119.914 0.005 0.000 2.837 139 V HA 0.275 4.395 4.120 -0.000 0.000 0.310 139 V C 0.736 176.837 176.094 0.012 0.000 1.059 139 V CA -1.109 61.194 62.300 0.006 0.000 1.004 139 V CB 0.623 32.454 31.823 0.013 0.000 1.045 139 V HN 0.378 nan 8.190 nan 0.000 0.465 140 N N 1.979 120.683 118.700 0.007 0.000 2.292 140 N HA 0.251 4.991 4.740 -0.000 0.000 0.258 140 N C 1.139 176.656 175.510 0.012 0.000 1.261 140 N CA 1.643 54.697 53.050 0.008 0.000 0.845 140 N CB 1.161 39.651 38.487 0.005 0.000 1.064 140 N HN 1.528 nan 8.380 nan 0.000 0.471 141 G N 2.338 111.146 108.800 0.014 0.000 2.475 141 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.209 141 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.209 141 G C -0.279 174.635 174.900 0.023 0.000 1.127 141 G CA -0.228 44.881 45.100 0.016 0.000 0.681 141 G HN 0.581 nan 8.290 nan 0.000 0.517 142 D N 1.227 121.649 120.400 0.036 0.000 2.423 142 D HA 0.474 5.114 4.640 -0.000 0.000 0.238 142 D C 0.640 176.977 176.300 0.061 0.000 1.142 142 D CA 0.434 54.473 54.000 0.065 0.000 0.884 142 D CB 0.919 41.796 40.800 0.127 0.000 1.199 142 D HN 0.444 nan 8.370 nan 0.000 0.438 143 I N 1.106 121.717 120.570 0.069 0.000 2.377 143 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 143 I C -0.359 175.805 176.117 0.078 0.000 0.987 143 I CA -0.889 60.442 61.300 0.051 0.000 1.185 143 I CB 1.778 39.794 38.000 0.028 0.000 1.341 143 I HN -0.055 nan 8.210 nan 0.000 0.455 144 V N 7.165 127.107 119.914 0.046 0.000 2.294 144 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 144 V C 0.412 176.511 176.094 0.008 0.000 1.027 144 V CA -0.709 61.615 62.300 0.040 0.000 0.823 144 V CB 0.694 32.516 31.823 -0.002 0.000 1.030 144 V HN 0.419 nan 8.190 nan 0.000 0.457 145 I N 4.154 124.726 120.570 0.002 0.000 2.775 145 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 145 I C 0.778 176.868 176.117 -0.044 0.000 1.203 145 I CA 0.591 61.872 61.300 -0.031 0.000 1.433 145 I CB 0.036 37.998 38.000 -0.063 0.000 1.354 145 I HN 0.675 nan 8.210 nan 0.000 0.579 146 E N 3.237 123.405 120.200 -0.052 0.000 2.195 146 E HA 0.583 4.933 4.350 -0.000 0.000 0.271 146 E C 0.632 177.186 176.600 -0.077 0.000 0.923 146 E CA -0.189 56.173 56.400 -0.064 0.000 0.790 146 E CB 1.808 31.473 29.700 -0.058 0.000 1.155 146 E HN 0.827 nan 8.360 nan 0.000 0.402 147 G N 2.736 111.478 108.800 -0.096 0.000 2.255 147 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.196 147 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.196 147 G C 0.236 175.053 174.900 -0.139 0.000 0.998 147 G CA -0.372 44.666 45.100 -0.104 0.000 0.656 147 G HN 0.402 nan 8.290 nan 0.000 0.490 148 K N 0.986 121.292 120.400 -0.157 0.000 2.430 148 K HA 0.276 4.596 4.320 -0.000 0.000 0.280 148 K C 1.105 177.532 176.600 -0.288 0.000 1.063 148 K CA 0.077 56.256 56.287 -0.180 0.000 1.071 148 K CB 0.208 32.606 32.500 -0.171 0.000 0.899 148 K HN 0.141 nan 8.250 nan 0.000 0.473 149 R N 2.414 122.776 120.500 -0.231 0.000 2.487 149 R HA 0.169 4.509 4.340 -0.000 0.000 0.272 149 R C 0.572 176.850 176.300 -0.037 0.000 0.928 149 R CA 0.093 56.021 56.100 -0.286 0.000 1.077 149 R CB 1.340 31.554 30.300 -0.144 0.000 1.265 149 R HN 0.743 nan 8.270 nan 0.000 0.537 150 G N -0.321 108.461 108.800 -0.028 0.000 3.251 150 G HA2 0.374 4.334 3.960 -0.000 0.000 0.248 150 G HA3 0.374 4.334 3.960 -0.000 0.000 0.248 150 G C 0.391 175.289 174.900 -0.003 0.000 1.320 150 G CA -0.505 44.608 45.100 0.023 0.000 0.982 150 G HN -0.117 nan 8.290 nan 0.000 0.575 151 L N -0.144 121.084 121.223 0.008 0.000 2.202 151 L HA 0.186 4.526 4.340 -0.000 0.000 0.205 151 L C 0.765 177.633 176.870 -0.004 0.000 1.083 151 L CA 0.823 55.666 54.840 0.006 0.000 0.790 151 L CB -0.893 41.175 42.059 0.015 0.000 0.942 151 L HN 0.365 nan 8.230 nan 0.000 0.452 152 D N 0.285 120.689 120.400 0.008 0.000 2.352 152 D HA 0.052 4.692 4.640 -0.000 0.000 0.245 152 D C 1.071 177.371 176.300 0.001 0.000 1.224 152 D CA 0.153 54.171 54.000 0.030 0.000 0.879 152 D CB 1.342 42.184 40.800 0.070 0.000 1.057 152 D HN 0.034 nan 8.370 nan 0.000 0.491 153 T N 3.267 117.778 114.554 -0.073 0.000 2.822 153 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 153 T C 1.558 176.130 174.700 -0.215 0.000 1.064 153 T CA 1.025 63.010 62.100 -0.191 0.000 1.131 153 T CB -0.225 68.441 68.868 -0.335 0.000 0.858 153 T HN 0.424 nan 8.240 nan 0.000 0.483 154 F N 1.135 121.072 119.950 -0.022 0.000 2.558 154 F HA 0.261 4.788 4.527 0.001 0.000 0.298 154 F C 2.423 178.229 175.800 0.010 0.000 1.119 154 F CA 0.260 58.261 58.000 0.002 0.000 1.451 154 F CB -0.403 38.608 39.000 0.019 0.000 1.091 154 F HN 0.139 nan 8.300 nan 0.000 0.563 155 A N -0.767 122.140 122.820 0.145 0.000 2.072 155 A HA 0.035 4.354 4.320 -0.000 0.000 0.216 155 A C 1.536 179.153 177.584 0.056 0.000 1.156 155 A CA 1.222 53.318 52.037 0.098 0.000 0.701 155 A CB -0.497 18.547 19.000 0.072 0.000 0.816 155 A HN 0.246 nan 8.150 nan 0.000 0.458 156 S N -1.296 114.418 115.700 0.023 0.000 3.041 156 S HA 0.353 4.823 4.470 -0.000 0.000 0.250 156 S C 0.040 174.622 174.600 -0.029 0.000 0.898 156 S CA 0.336 58.535 58.200 -0.003 0.000 1.100 156 S CB -0.717 62.470 63.200 -0.022 0.000 1.149 156 S HN 0.793 nan 8.310 nan 0.000 0.540 157 T N -0.647 113.895 114.554 -0.019 0.000 2.778 157 T HA 0.529 4.879 4.350 -0.000 0.000 0.293 157 T C -0.054 174.641 174.700 -0.010 0.000 1.144 157 T CA -0.390 61.684 62.100 -0.043 0.000 1.010 157 T CB 1.106 69.921 68.868 -0.090 0.000 1.325 157 T HN 0.065 nan 8.240 nan 0.000 0.515 158 N N 0.275 118.963 118.700 -0.019 0.000 2.314 158 N HA 0.082 4.822 4.740 -0.000 0.000 0.200 158 N C 1.373 176.927 175.510 0.074 0.000 1.135 158 N CA -0.266 52.800 53.050 0.027 0.000 0.835 158 N CB -0.380 38.092 38.487 -0.026 0.000 0.989 158 N HN 0.451 nan 8.380 nan 0.000 0.478 159 L N 0.738 121.955 121.223 -0.011 0.000 2.042 159 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 159 L C 1.635 178.546 176.870 0.070 0.000 1.076 159 L CA 1.914 56.708 54.840 -0.078 0.000 0.749 159 L CB -0.893 40.941 42.059 -0.374 0.000 0.893 159 L HN 0.103 nan 8.230 nan 0.000 0.432 160 D N -1.456 119.079 120.400 0.226 0.000 2.103 160 D HA -0.247 4.393 4.640 -0.000 0.000 0.199 160 D C 2.083 178.556 176.300 0.287 0.000 0.978 160 D CA 1.288 55.523 54.000 0.391 0.000 0.829 160 D CB -0.298 40.778 40.800 0.460 0.000 0.981 160 D HN 0.366 nan 8.370 nan 0.000 0.464 161 F N 0.840 120.863 119.950 0.122 0.000 2.063 161 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 161 F C 2.125 177.971 175.800 0.077 0.000 1.109 161 F CA 1.632 59.682 58.000 0.084 0.000 1.212 161 F CB -0.215 38.817 39.000 0.053 0.000 0.973 161 F HN 0.001 nan 8.300 nan 0.000 0.480 162 I N -0.235 120.526 120.570 0.318 0.000 2.202 162 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 162 I C 2.379 178.552 176.117 0.093 0.000 1.091 162 I CA 1.139 62.559 61.300 0.200 0.000 1.368 162 I CB -0.603 37.491 38.000 0.156 0.000 1.058 162 I HN 0.180 nan 8.210 nan 0.000 0.410 163 L N 0.245 121.532 121.223 0.107 0.000 2.021 163 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 163 L C 2.872 179.834 176.870 0.153 0.000 1.074 163 L CA 1.418 56.339 54.840 0.136 0.000 0.760 163 L CB -0.695 41.471 42.059 0.180 0.000 0.889 163 L HN 0.260 nan 8.230 nan 0.000 0.433 164 R N -0.763 119.811 120.500 0.122 0.000 2.073 164 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 164 R C 2.466 178.719 176.300 -0.078 0.000 1.120 164 R CA 1.356 57.468 56.100 0.021 0.000 0.967 164 R CB -1.162 29.116 30.300 -0.037 0.000 0.862 164 R HN 0.234 nan 8.270 nan 0.000 0.436 165 S N 0.886 116.481 115.700 -0.176 0.000 2.383 165 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 165 S C 1.615 176.177 174.600 -0.063 0.000 1.030 165 S CA 1.314 59.403 58.200 -0.185 0.000 1.002 165 S CB 0.054 63.111 63.200 -0.239 0.000 0.829 165 S HN 0.274 nan 8.310 nan 0.000 0.467 166 K N -0.303 120.089 120.400 -0.014 0.000 2.432 166 K HA 0.126 4.446 4.320 -0.000 0.000 0.196 166 K C 1.147 177.755 176.600 0.013 0.000 1.038 166 K CA 0.535 56.828 56.287 0.010 0.000 0.986 166 K CB -0.082 32.434 32.500 0.028 0.000 0.782 166 K HN 0.466 nan 8.250 nan 0.000 0.485 167 G N 1.455 110.263 108.800 0.013 0.000 2.160 167 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 167 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 167 G C -0.021 174.907 174.900 0.047 0.000 1.022 167 G CA -0.088 45.020 45.100 0.015 0.000 0.741 167 G HN 0.105 nan 8.290 nan 0.000 0.508 168 V N 0.850 120.820 119.914 0.094 0.000 2.546 168 V HA 0.480 4.600 4.120 -0.000 0.000 0.284 168 V C 1.047 177.282 176.094 0.234 0.000 1.050 168 V CA 0.753 63.132 62.300 0.131 0.000 0.981 168 V CB 1.643 33.538 31.823 0.119 0.000 0.990 168 V HN 0.575 nan 8.190 nan 0.000 0.474 169 D N 0.925 121.443 120.400 0.197 0.000 2.514 169 D HA 0.089 4.729 4.640 -0.000 0.000 0.225 169 D C 0.329 176.801 176.300 0.287 0.000 1.159 169 D CA 0.031 54.165 54.000 0.224 0.000 0.823 169 D CB 0.498 41.324 40.800 0.043 0.000 1.097 169 D HN 0.465 nan 8.370 nan 0.000 0.519 170 T N 1.457 116.132 114.554 0.202 0.000 2.824 170 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 170 T C -0.156 174.594 174.700 0.084 0.000 0.993 170 T CA -0.768 61.419 62.100 0.144 0.000 0.967 170 T CB 1.574 70.489 68.868 0.079 0.000 0.960 170 T HN 0.213 nan 8.240 nan 0.000 0.441 171 I N -0.014 120.585 120.570 0.048 0.000 2.465 171 I HA 0.788 4.958 4.170 -0.000 0.000 0.291 171 I C -0.840 175.264 176.117 -0.023 0.000 1.014 171 I CA -1.353 59.927 61.300 -0.034 0.000 1.093 171 I CB 1.722 39.641 38.000 -0.135 0.000 1.267 171 I HN 0.205 nan 8.210 nan 0.000 0.431 172 V N 6.930 126.822 119.914 -0.037 0.000 2.333 172 V HA 0.396 4.516 4.120 -0.000 0.000 0.274 172 V C 0.203 176.268 176.094 -0.048 0.000 1.028 172 V CA -0.402 61.878 62.300 -0.033 0.000 0.851 172 V CB 0.969 32.776 31.823 -0.027 0.000 1.000 172 V HN 0.558 nan 8.190 nan 0.000 0.456 173 L N 4.859 126.053 121.223 -0.048 0.000 2.295 173 L HA 0.886 5.226 4.340 -0.000 0.000 0.285 173 L C 0.688 177.548 176.870 -0.016 0.000 1.035 173 L CA -0.091 54.719 54.840 -0.051 0.000 0.806 173 L CB 1.552 43.558 42.059 -0.089 0.000 1.214 173 L HN 0.746 nan 8.230 nan 0.000 0.426 174 G N 0.599 109.416 108.800 0.028 0.000 2.733 174 G HA2 0.813 4.773 3.960 -0.000 0.000 0.288 174 G HA3 0.813 4.773 3.960 -0.000 0.000 0.288 174 G C -0.494 174.453 174.900 0.080 0.000 1.373 174 G CA -0.122 45.022 45.100 0.074 0.000 0.895 174 G HN 0.943 nan 8.290 nan 0.000 0.479 175 G N -1.485 107.222 108.800 -0.156 0.000 2.255 175 G HA2 0.346 4.306 3.960 -0.000 0.000 0.216 175 G HA3 0.346 4.306 3.960 -0.000 0.000 0.216 175 G C -1.299 173.119 174.900 -0.805 0.000 1.307 175 G CA -0.572 44.156 45.100 -0.621 0.000 1.162 175 G HN 0.982 nan 8.290 nan 0.000 0.494 176 F N 0.178 119.862 119.950 -0.443 0.000 2.563 176 F HA 0.795 5.322 4.527 -0.000 0.000 0.316 176 F C 0.448 176.053 175.800 -0.325 0.000 1.076 176 F CA -0.870 56.815 58.000 -0.525 0.000 0.921 176 F CB 2.138 40.416 39.000 -1.204 0.000 1.209 176 F HN 0.385 nan 8.300 nan 0.000 0.462 177 L N 1.516 122.717 121.223 -0.037 0.000 2.331 177 L HA 0.386 4.726 4.340 -0.000 0.000 0.275 177 L C 1.108 177.978 176.870 -0.001 0.000 1.022 177 L CA -0.492 54.324 54.840 -0.040 0.000 0.812 177 L CB 1.853 43.925 42.059 0.022 0.000 1.257 177 L HN 0.755 nan 8.230 nan 0.000 0.435 178 T N 0.191 114.751 114.554 0.010 0.000 2.620 178 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 178 T C 1.272 176.038 174.700 0.110 0.000 1.044 178 T CA 2.201 64.345 62.100 0.073 0.000 1.161 178 T CB -0.308 68.575 68.868 0.025 0.000 0.862 178 T HN 0.771 nan 8.240 nan 0.000 0.438 179 N N -0.099 118.640 118.700 0.064 0.000 2.268 179 N HA 0.123 4.863 4.740 -0.000 0.000 0.204 179 N C 1.070 176.617 175.510 0.062 0.000 1.124 179 N CA -0.041 53.049 53.050 0.068 0.000 0.838 179 N CB -0.347 38.164 38.487 0.041 0.000 0.994 179 N HN 0.454 nan 8.380 nan 0.000 0.489 180 C N -0.820 118.515 119.300 0.059 0.000 3.234 180 C HA 0.300 4.760 4.460 -0.000 0.000 0.144 180 C C 2.334 177.343 174.990 0.032 0.000 2.613 180 C CA 0.311 59.358 59.018 0.048 0.000 0.971 180 C CB 0.009 27.788 27.740 0.064 0.000 1.363 180 C HN 0.526 nan 8.230 nan 0.000 0.694 181 C N 1.380 120.699 119.300 0.031 0.000 2.467 181 C HA 0.094 4.554 4.460 -0.000 0.000 0.279 181 C C 2.472 177.458 174.990 -0.007 0.000 1.347 181 C CA 0.796 59.821 59.018 0.011 0.000 1.748 181 C CB -1.288 26.461 27.740 0.015 0.000 1.977 181 C HN 0.617 nan 8.230 nan 0.000 0.501 182 V N 0.986 120.901 119.914 0.002 0.000 2.323 182 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 182 V C 2.547 178.611 176.094 -0.051 0.000 1.041 182 V CA 1.786 64.075 62.300 -0.018 0.000 1.025 182 V CB -0.697 31.146 31.823 0.033 0.000 0.656 182 V HN 0.541 nan 8.190 nan 0.000 0.451 183 E N 0.264 120.476 120.200 0.020 0.000 2.077 183 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 183 E C 2.456 178.992 176.600 -0.107 0.000 0.989 183 E CA 1.708 58.098 56.400 -0.017 0.000 0.800 183 E CB -0.129 29.614 29.700 0.072 0.000 0.746 183 E HN 0.536 nan 8.360 nan 0.000 0.452 184 S N 0.082 115.747 115.700 -0.058 0.000 2.368 184 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 184 S C 2.084 176.678 174.600 -0.010 0.000 1.029 184 S CA 1.423 59.591 58.200 -0.054 0.000 0.988 184 S CB -0.252 62.940 63.200 -0.012 0.000 0.838 184 S HN 0.289 nan 8.310 nan 0.000 0.462 185 T N 2.352 116.913 114.554 0.011 0.000 2.821 185 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 185 T C 1.759 176.536 174.700 0.128 0.000 1.046 185 T CA 1.171 63.331 62.100 0.099 0.000 1.139 185 T CB -0.273 68.584 68.868 -0.019 0.000 0.871 185 T HN 0.338 nan 8.240 nan 0.000 0.454 186 M N 0.936 120.516 119.600 -0.033 0.000 2.067 186 M HA -0.133 4.347 4.480 -0.000 0.000 0.260 186 M C 2.433 178.706 176.300 -0.045 0.000 1.069 186 M CA 1.678 56.932 55.300 -0.078 0.000 1.117 186 M CB -0.087 32.349 32.600 -0.273 0.000 1.334 186 M HN 0.064 nan 8.290 nan 0.000 0.407 187 R N -0.685 119.674 120.500 -0.235 0.000 2.080 187 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 187 R C 2.093 178.363 176.300 -0.050 0.000 1.137 187 R CA 2.237 58.104 56.100 -0.389 0.000 0.943 187 R CB -1.021 28.890 30.300 -0.649 0.000 0.846 187 R HN 0.443 nan 8.270 nan 0.000 0.431 188 T N -0.018 114.521 114.554 -0.025 0.000 2.746 188 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 188 T C 1.935 176.511 174.700 -0.207 0.000 1.039 188 T CA 1.404 63.464 62.100 -0.066 0.000 1.142 188 T CB -0.666 68.193 68.868 -0.015 0.000 0.866 188 T HN 0.563 nan 8.240 nan 0.000 0.444 189 G N 0.273 108.986 108.800 -0.146 0.000 2.513 189 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 189 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 189 G C 1.346 176.358 174.900 0.188 0.000 1.160 189 G CA 1.200 46.293 45.100 -0.011 0.000 0.767 189 G HN 0.539 nan 8.290 nan 0.000 0.571 190 Y N 1.535 121.893 120.300 0.096 0.000 2.128 190 Y HA -0.143 4.407 4.550 -0.001 0.000 0.284 190 Y C 2.923 178.861 175.900 0.063 0.000 1.154 190 Y CA 2.231 60.408 58.100 0.129 0.000 1.149 190 Y CB -0.002 38.623 38.460 0.275 0.000 0.976 190 Y HN 0.219 nan 8.280 nan 0.000 0.505 191 E N 0.132 120.432 120.200 0.166 0.000 2.153 191 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 191 E C 1.933 178.480 176.600 -0.089 0.000 0.988 191 E CA 1.204 57.628 56.400 0.040 0.000 0.811 191 E CB -0.254 29.481 29.700 0.059 0.000 0.746 191 E HN 0.542 nan 8.360 nan 0.000 0.466 192 R N -0.574 119.853 120.500 -0.121 0.000 2.334 192 R HA 0.096 4.436 4.340 -0.000 0.000 0.220 192 R C 0.926 177.031 176.300 -0.325 0.000 0.917 192 R CA 0.500 56.488 56.100 -0.186 0.000 1.073 192 R CB 0.454 30.645 30.300 -0.182 0.000 1.056 192 R HN 0.225 nan 8.270 nan 0.000 0.506 193 G N 0.383 109.013 108.800 -0.283 0.000 2.141 193 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.231 193 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.231 193 G C -0.022 174.662 174.900 -0.361 0.000 0.984 193 G CA -0.505 44.389 45.100 -0.343 0.000 0.660 193 G HN 0.174 nan 8.290 nan 0.000 0.525 194 F N 0.505 120.400 119.950 -0.092 0.000 2.410 194 F HA 0.542 5.069 4.527 -0.000 0.000 0.334 194 F C 1.238 177.029 175.800 -0.015 0.000 1.134 194 F CA -0.505 57.477 58.000 -0.031 0.000 1.227 194 F CB 0.729 39.743 39.000 0.023 0.000 1.194 194 F HN 0.063 nan 8.300 nan 0.000 0.571 195 R N 2.126 122.744 120.500 0.196 0.000 2.210 195 R HA 0.444 4.784 4.340 -0.000 0.000 0.338 195 R C -1.668 174.729 176.300 0.162 0.000 1.062 195 R CA -0.249 55.932 56.100 0.136 0.000 0.902 195 R CB 0.231 30.582 30.300 0.085 0.000 1.050 195 R HN 0.531 nan 8.270 nan 0.000 0.461 196 V N 7.447 127.457 119.914 0.160 0.000 2.370 196 V HA 0.317 4.437 4.120 -0.000 0.000 0.279 196 V C 0.271 176.401 176.094 0.061 0.000 1.029 196 V CA -0.538 61.828 62.300 0.111 0.000 0.870 196 V CB 1.355 33.256 31.823 0.129 0.000 0.984 196 V HN 0.705 nan 8.190 nan 0.000 0.451 197 I N 4.848 125.434 120.570 0.027 0.000 2.339 197 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 197 I C 0.381 176.485 176.117 -0.022 0.000 0.994 197 I CA -0.174 61.134 61.300 0.013 0.000 1.191 197 I CB 2.045 40.057 38.000 0.020 0.000 1.343 197 I HN 0.688 nan 8.210 nan 0.000 0.458 198 T N 4.834 119.366 114.554 -0.036 0.000 2.767 198 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 198 T C -0.300 174.435 174.700 0.058 0.000 0.973 198 T CA -0.755 61.306 62.100 -0.064 0.000 0.996 198 T CB 1.030 69.721 68.868 -0.296 0.000 0.927 198 T HN 0.291 nan 8.240 nan 0.000 0.456 199 L N 4.482 125.740 121.223 0.060 0.000 2.363 199 L HA 0.224 4.564 4.340 -0.000 0.000 0.286 199 L C 2.043 178.976 176.870 0.105 0.000 1.106 199 L CA -0.534 54.348 54.840 0.070 0.000 0.859 199 L CB 0.513 42.598 42.059 0.043 0.000 1.223 199 L HN 1.025 nan 8.230 nan 0.000 0.446 200 T N -2.694 111.920 114.554 0.100 0.000 2.995 200 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 200 T C 0.929 175.658 174.700 0.048 0.000 1.091 200 T CA 0.906 63.047 62.100 0.069 0.000 1.128 200 T CB -0.146 68.736 68.868 0.023 0.000 0.891 200 T HN 0.651 nan 8.240 nan 0.000 0.492 201 D N -0.609 119.822 120.400 0.052 0.000 2.424 201 D HA 0.163 4.803 4.640 -0.000 0.000 0.220 201 D C 0.364 176.687 176.300 0.038 0.000 1.150 201 D CA -0.643 53.386 54.000 0.048 0.000 0.831 201 D CB -0.932 39.888 40.800 0.032 0.000 0.981 201 D HN 0.441 nan 8.370 nan 0.000 0.500 202 C N 1.021 120.346 119.300 0.042 0.000 2.741 202 C HA 0.486 4.946 4.460 -0.000 0.000 0.267 202 C C 0.300 175.270 174.990 -0.033 0.000 1.549 202 C CA -0.624 58.414 59.018 0.032 0.000 1.772 202 C CB -0.876 26.902 27.740 0.063 0.000 2.962 202 C HN 0.346 nan 8.230 nan 0.000 0.514 203 V N -1.843 118.038 119.914 -0.054 0.000 3.130 203 V HA 1.066 5.186 4.120 -0.000 0.000 0.310 203 V C -0.543 175.441 176.094 -0.184 0.000 1.158 203 V CA -0.616 61.577 62.300 -0.178 0.000 1.029 203 V CB 1.670 33.482 31.823 -0.017 0.000 1.057 203 V HN 0.285 nan 8.190 nan 0.000 0.436 204 A N 0.705 123.303 122.820 -0.371 0.000 2.606 204 A HA 1.097 5.417 4.320 -0.000 0.000 0.293 204 A C -0.421 177.113 177.584 -0.084 0.000 1.082 204 A CA -0.198 51.681 52.037 -0.263 0.000 0.685 204 A CB 1.553 20.355 19.000 -0.329 0.000 1.284 204 A HN 2.647 nan 8.150 nan 0.000 0.408 205 A N -0.595 122.216 122.820 -0.015 0.000 2.552 205 A HA 0.784 5.104 4.320 -0.000 0.000 0.288 205 A C 1.088 178.698 177.584 0.043 0.000 1.193 205 A CA 0.478 52.544 52.037 0.047 0.000 0.713 205 A CB -0.132 18.914 19.000 0.076 0.000 1.305 205 A HN 2.009 nan 8.150 nan 0.000 0.424 206 T N -1.312 113.281 114.554 0.065 0.000 2.684 206 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 206 T C 1.073 175.787 174.700 0.023 0.000 1.036 206 T CA 1.944 64.078 62.100 0.057 0.000 1.148 206 T CB -0.674 68.235 68.868 0.068 0.000 0.863 206 T HN 1.829 nan 8.240 nan 0.000 0.436 207 S N -0.381 115.332 115.700 0.021 0.000 2.648 207 S HA 0.547 5.017 4.470 -0.000 0.000 0.305 207 S C 0.643 175.240 174.600 -0.005 0.000 1.094 207 S CA -0.793 57.411 58.200 0.006 0.000 0.983 207 S CB 2.165 65.374 63.200 0.016 0.000 1.101 207 S HN 0.138 nan 8.310 nan 0.000 0.514 208 Q N 0.423 120.211 119.800 -0.020 0.000 2.245 208 Q HA 0.101 4.441 4.340 -0.000 0.000 0.201 208 Q C 1.695 177.705 176.000 0.016 0.000 0.955 208 Q CA 1.794 57.580 55.803 -0.028 0.000 0.870 208 Q CB -0.254 28.459 28.738 -0.041 0.000 0.945 208 Q HN 0.906 nan 8.270 nan 0.000 0.461 209 E N -0.317 119.888 120.200 0.009 0.000 2.230 209 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 209 E C 1.309 177.912 176.600 0.005 0.000 0.987 209 E CA 0.777 57.180 56.400 0.004 0.000 0.841 209 E CB 0.153 29.858 29.700 0.008 0.000 0.783 209 E HN 0.451 nan 8.360 nan 0.000 0.481 210 E N -1.245 118.968 120.200 0.023 0.000 2.158 210 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 210 E C 1.615 178.213 176.600 -0.003 0.000 0.982 210 E CA 0.959 57.371 56.400 0.021 0.000 0.823 210 E CB -0.042 29.680 29.700 0.037 0.000 0.766 210 E HN 0.428 nan 8.360 nan 0.000 0.468 211 H N 0.554 119.562 119.070 -0.103 0.000 2.384 211 H HA 0.034 4.590 4.556 0.000 0.000 0.300 211 H C 1.846 177.042 175.328 -0.220 0.000 1.057 211 H CA 1.462 57.414 56.048 -0.159 0.000 1.370 211 H CB 0.266 29.949 29.762 -0.131 0.000 1.417 211 H HN -0.043 nan 8.280 nan 0.000 0.527 212 N N 0.706 119.366 118.700 -0.067 0.000 2.039 212 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 212 N C 1.377 176.695 175.510 -0.321 0.000 1.044 212 N CA 1.299 54.237 53.050 -0.188 0.000 0.847 212 N CB -0.492 37.936 38.487 -0.097 0.000 1.030 212 N HN 0.409 nan 8.380 nan 0.000 0.422 213 N N 0.565 119.107 118.700 -0.263 0.000 2.519 213 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 213 N C 1.150 176.501 175.510 -0.265 0.000 1.062 213 N CA 0.622 53.458 53.050 -0.357 0.000 0.910 213 N CB -0.003 38.423 38.487 -0.102 0.000 0.958 213 N HN 0.277 nan 8.380 nan 0.000 0.445 214 A N 0.298 122.968 122.820 -0.250 0.000 1.924 214 A HA 0.192 4.512 4.320 -0.000 0.000 0.211 214 A C 2.148 179.471 177.584 -0.434 0.000 1.198 214 A CA 0.046 51.954 52.037 -0.215 0.000 0.657 214 A CB -0.152 18.738 19.000 -0.183 0.000 0.852 214 A HN 0.121 nan 8.150 nan 0.000 0.454 215 I N 0.405 120.558 120.570 -0.694 0.000 2.454 215 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 215 I C 2.172 178.052 176.117 -0.394 0.000 1.156 215 I CA 1.294 62.101 61.300 -0.822 0.000 1.433 215 I CB 0.077 37.599 38.000 -0.797 0.000 1.082 215 I HN 0.250 nan 8.210 nan 0.000 0.432 216 S N -0.787 114.693 115.700 -0.366 0.000 2.460 216 S HA 0.016 4.486 4.470 -0.000 0.000 0.226 216 S C 1.662 176.183 174.600 -0.131 0.000 1.057 216 S CA 0.449 58.475 58.200 -0.290 0.000 0.948 216 S CB -0.098 62.834 63.200 -0.447 0.000 0.822 216 S HN 0.282 nan 8.310 nan 0.000 0.512 217 Y N 1.934 122.211 120.300 -0.038 0.000 2.301 217 Y HA 0.197 4.748 4.550 0.001 0.000 0.295 217 Y C 1.913 177.841 175.900 0.046 0.000 1.119 217 Y CA 0.029 58.129 58.100 0.000 0.000 1.162 217 Y CB -0.555 37.906 38.460 0.001 0.000 1.046 217 Y HN 0.149 nan 8.280 nan 0.000 0.538 218 D N -1.021 119.518 120.400 0.231 0.000 2.269 218 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 218 D C 2.147 178.682 176.300 0.392 0.000 0.962 218 D CA 0.725 54.907 54.000 0.303 0.000 0.884 218 D CB -0.771 40.210 40.800 0.301 0.000 1.023 218 D HN 0.195 nan 8.370 nan 0.000 0.484 219 F N 0.965 120.956 119.950 0.068 0.000 2.154 219 F HA -0.123 4.404 4.527 -0.000 0.000 0.301 219 F C -0.565 175.262 175.800 0.044 0.000 1.087 219 F CA 0.678 58.710 58.000 0.054 0.000 1.274 219 F CB -0.934 38.059 39.000 -0.011 0.000 1.009 219 F HN 0.093 nan 8.300 nan 0.000 0.485 220 P HA -0.123 nan 4.420 nan 0.000 0.226 220 P C 1.359 178.631 177.300 -0.048 0.000 1.153 220 P CA 1.295 64.436 63.100 0.069 0.000 0.777 220 P CB -0.133 31.599 31.700 0.054 0.000 0.794 221 M N -2.695 116.839 119.600 -0.110 0.000 2.254 221 M HA -0.024 4.456 4.480 -0.000 0.000 0.265 221 M C 0.702 176.475 176.300 -0.878 0.000 1.066 221 M CA 1.734 56.752 55.300 -0.470 0.000 1.123 221 M CB -0.264 31.974 32.600 -0.603 0.000 1.388 221 M HN -0.084 nan 8.290 nan 0.000 0.425 222 F N -0.991 118.756 119.950 -0.338 0.000 2.746 222 F HA 0.217 4.744 4.527 -0.000 0.000 0.320 222 F C 0.797 176.494 175.800 -0.171 0.000 1.097 222 F CA -0.454 57.240 58.000 -0.510 0.000 1.195 222 F CB 0.521 39.324 39.000 -0.328 0.000 1.056 222 F HN -0.026 nan 8.300 nan 0.000 0.562 223 S N -1.294 114.431 115.700 0.042 0.000 2.672 223 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 223 S C -1.327 173.311 174.600 0.064 0.000 1.171 223 S CA -0.878 57.363 58.200 0.067 0.000 0.817 223 S CB 1.722 64.894 63.200 -0.047 0.000 1.150 223 S HN -0.250 nan 8.310 nan 0.000 0.478 224 V N 2.347 122.297 119.914 0.061 0.000 2.318 224 V HA 0.485 4.605 4.120 -0.000 0.000 0.271 224 V C -2.625 173.502 176.094 0.055 0.000 1.030 224 V CA -1.646 60.687 62.300 0.056 0.000 0.844 224 V CB 0.667 32.521 31.823 0.052 0.000 1.015 224 V HN 0.714 nan 8.190 nan 0.000 0.460 225 P HA 0.537 nan 4.420 nan 0.000 0.286 225 P C -0.557 176.784 177.300 0.068 0.000 1.269 225 P CA -0.204 62.958 63.100 0.103 0.000 0.787 225 P CB 0.882 32.675 31.700 0.156 0.000 0.920 226 M N 0.770 120.407 119.600 0.061 0.000 2.704 226 M HA 0.475 4.955 4.480 -0.000 0.000 0.284 226 M C 0.284 176.608 176.300 0.040 0.000 1.275 226 M CA -0.716 54.609 55.300 0.042 0.000 0.811 226 M CB 2.335 34.954 32.600 0.032 0.000 1.741 226 M HN 0.204 nan 8.290 nan 0.000 0.458 227 T N -2.136 112.435 114.554 0.028 0.000 2.902 227 T HA 0.314 4.664 4.350 -0.000 0.000 0.280 227 T C 1.043 175.756 174.700 0.021 0.000 0.992 227 T CA -0.197 61.918 62.100 0.025 0.000 1.015 227 T CB 1.201 70.080 68.868 0.018 0.000 1.044 227 T HN 0.793 nan 8.240 nan 0.000 0.520 228 S N 1.224 116.936 115.700 0.020 0.000 2.382 228 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 228 S C 2.379 176.985 174.600 0.010 0.000 1.027 228 S CA 0.732 58.941 58.200 0.014 0.000 0.991 228 S CB -1.249 61.959 63.200 0.014 0.000 0.823 228 S HN 1.055 nan 8.310 nan 0.000 0.469 229 A N 3.053 125.880 122.820 0.011 0.000 1.849 229 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 229 A C 2.007 179.596 177.584 0.009 0.000 1.202 229 A CA 1.921 53.963 52.037 0.009 0.000 0.629 229 A CB -1.249 17.757 19.000 0.009 0.000 0.834 229 A HN 0.519 nan 8.150 nan 0.000 0.447 230 D N -0.302 120.105 120.400 0.011 0.000 2.126 230 D HA -0.145 4.495 4.640 -0.000 0.000 0.190 230 D C 2.062 178.368 176.300 0.010 0.000 1.001 230 D CA 1.725 55.732 54.000 0.011 0.000 0.841 230 D CB -0.792 40.016 40.800 0.014 0.000 0.949 230 D HN 0.212 nan 8.370 nan 0.000 0.446 231 V N 1.046 120.966 119.914 0.010 0.000 2.343 231 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 231 V C 2.567 178.663 176.094 0.003 0.000 1.051 231 V CA 0.999 63.303 62.300 0.007 0.000 1.036 231 V CB -0.366 31.460 31.823 0.006 0.000 0.654 231 V HN 0.160 nan 8.190 nan 0.000 0.451 232 I N 0.351 120.923 120.570 0.002 0.000 2.118 232 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 232 I C 2.702 178.820 176.117 0.002 0.000 1.070 232 I CA 1.707 63.007 61.300 0.001 0.000 1.327 232 I CB -0.644 37.357 38.000 0.001 0.000 1.034 232 I HN 0.302 nan 8.210 nan 0.000 0.405 233 A N 0.709 123.531 122.820 0.004 0.000 1.884 233 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 233 A C 2.519 180.105 177.584 0.004 0.000 1.197 233 A CA 2.548 54.587 52.037 0.004 0.000 0.637 233 A CB -1.210 17.793 19.000 0.006 0.000 0.827 233 A HN 0.487 nan 8.150 nan 0.000 0.450 234 A N -0.753 122.070 122.820 0.005 0.000 1.940 234 A HA 0.141 4.461 4.320 -0.000 0.000 0.219 234 A C 1.413 178.999 177.584 0.004 0.000 1.176 234 A CA 0.981 53.022 52.037 0.006 0.000 0.631 234 A CB -0.577 18.427 19.000 0.008 0.000 0.814 234 A HN 0.490 nan 8.150 nan 0.000 0.446 235 L N 0.000 121.224 121.223 0.002 0.000 2.949 235 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 235 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 235 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502