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 3c73_1_A DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCEHCKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPG 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.603 174.600 0.005 0.000 1.055 40 S CA 0.000 58.203 58.200 0.005 0.000 1.107 40 S CB 0.000 63.205 63.200 0.007 0.000 0.593 41 D N 2.659 123.051 120.400 -0.013 0.000 2.350 41 D HA 0.452 5.090 4.640 -0.003 0.000 0.249 41 D C 0.349 176.622 176.300 -0.044 0.000 1.119 41 D CA 0.190 54.179 54.000 -0.018 0.000 0.886 41 D CB 1.576 42.362 40.800 -0.023 0.000 1.195 41 D HN 0.744 nan 8.370 nan 0.000 0.437 42 A N 4.442 127.255 122.820 -0.012 0.000 2.396 42 A HA 0.358 4.676 4.320 -0.003 0.000 0.279 42 A C -2.120 175.422 177.584 -0.070 0.000 1.165 42 A CA -1.109 50.919 52.037 -0.016 0.000 0.824 42 A CB 0.044 19.132 19.000 0.147 0.000 1.100 42 A HN 0.304 nan 8.150 nan 0.000 0.516 43 P HA -0.009 nan 4.420 nan 0.000 0.262 43 P C -0.034 177.336 177.300 0.116 0.000 1.182 43 P CA 0.197 63.195 63.100 -0.169 0.000 0.761 43 P CB 0.370 31.845 31.700 -0.374 0.000 0.795 44 N N 2.561 121.311 118.700 0.084 0.000 2.467 44 N HA 0.515 5.254 4.740 -0.003 0.000 0.262 44 N C -0.875 174.756 175.510 0.201 0.000 1.234 44 N CA -0.075 53.013 53.050 0.064 0.000 0.952 44 N CB 0.152 38.631 38.487 -0.013 0.000 1.158 44 N HN 0.312 nan 8.380 nan 0.000 0.463 45 F N -1.327 118.669 119.950 0.075 0.000 2.741 45 F HA 0.610 5.135 4.527 -0.002 0.000 0.311 45 F C -1.849 173.978 175.800 0.045 0.000 1.149 45 F CA -1.215 56.826 58.000 0.069 0.000 0.930 45 F CB 0.632 39.695 39.000 0.105 0.000 1.312 45 F HN 0.090 nan 8.300 nan 0.000 0.450 46 V N 2.965 123.047 119.914 0.279 0.000 2.483 46 V HA 0.718 4.836 4.120 -0.003 0.000 0.297 46 V C -0.484 175.773 176.094 0.273 0.000 1.027 46 V CA -0.547 61.859 62.300 0.177 0.000 0.855 46 V CB 1.273 33.147 31.823 0.085 0.000 0.995 46 V HN 0.847 nan 8.190 nan 0.000 0.424 47 L N 2.485 123.877 121.223 0.281 0.000 2.341 47 L HA 0.640 4.978 4.340 -0.003 0.000 0.254 47 L C -0.311 176.636 176.870 0.128 0.000 1.040 47 L CA -0.771 54.184 54.840 0.192 0.000 0.837 47 L CB 2.941 45.114 42.059 0.190 0.000 1.425 47 L HN 0.556 nan 8.230 nan 0.000 0.414 48 E N 0.918 121.171 120.200 0.087 0.000 2.197 48 E HA 0.142 4.490 4.350 -0.003 0.000 0.281 48 E C -1.166 175.475 176.600 0.069 0.000 0.995 48 E CA -0.701 55.741 56.400 0.070 0.000 0.808 48 E CB 1.393 31.126 29.700 0.055 0.000 1.093 48 E HN 0.464 nan 8.360 nan 0.000 0.394 49 D N 1.322 121.765 120.400 0.071 0.000 2.346 49 D HA -0.093 4.545 4.640 -0.003 0.000 0.249 49 D C 0.933 177.267 176.300 0.058 0.000 1.308 49 D CA -0.146 53.895 54.000 0.070 0.000 0.987 49 D CB 0.207 41.051 40.800 0.072 0.000 1.114 49 D HN 0.409 nan 8.370 nan 0.000 0.529 50 T N -3.236 111.347 114.554 0.048 0.000 3.252 50 T HA 0.057 4.405 4.350 -0.003 0.000 0.250 50 T C 0.381 175.162 174.700 0.135 0.000 1.123 50 T CA -0.175 61.945 62.100 0.033 0.000 1.006 50 T CB -0.514 68.273 68.868 -0.134 0.000 0.992 50 T HN 0.310 nan 8.240 nan 0.000 0.547 51 N N 0.165 118.931 118.700 0.109 0.000 2.171 51 N HA 0.291 5.029 4.740 -0.003 0.000 0.212 51 N C 1.494 177.052 175.510 0.080 0.000 1.184 51 N CA 0.633 53.747 53.050 0.107 0.000 0.888 51 N CB 1.116 39.656 38.487 0.088 0.000 1.038 51 N HN 0.599 nan 8.380 nan 0.000 0.517 52 G N 0.892 109.735 108.800 0.072 0.000 2.308 52 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.221 52 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.221 52 G C 0.219 175.151 174.900 0.052 0.000 1.032 52 G CA -0.284 44.850 45.100 0.058 0.000 0.623 52 G HN 0.264 nan 8.290 nan 0.000 0.506 53 K N 1.917 122.349 120.400 0.054 0.000 2.419 53 K HA 0.141 4.459 4.320 -0.003 0.000 0.282 53 K C 0.811 177.442 176.600 0.051 0.000 1.056 53 K CA -0.421 55.895 56.287 0.049 0.000 1.035 53 K CB 0.180 32.709 32.500 0.049 0.000 0.921 53 K HN 0.405 nan 8.250 nan 0.000 0.472 54 R N 5.436 125.962 120.500 0.044 0.000 2.473 54 R HA -0.017 4.321 4.340 -0.003 0.000 0.315 54 R C -0.462 175.861 176.300 0.038 0.000 0.972 54 R CA 0.352 56.478 56.100 0.043 0.000 1.047 54 R CB 0.008 30.327 30.300 0.033 0.000 0.932 54 R HN 0.517 nan 8.270 nan 0.000 0.411 55 I N 4.313 124.913 120.570 0.050 0.000 2.355 55 I HA 0.170 4.339 4.170 -0.003 0.000 0.288 55 I C -0.034 176.064 176.117 -0.031 0.000 0.999 55 I CA -0.435 60.880 61.300 0.024 0.000 1.163 55 I CB 1.706 39.740 38.000 0.057 0.000 1.316 55 I HN 0.580 nan 8.210 nan 0.000 0.454 56 E N 5.200 125.346 120.200 -0.090 0.000 2.156 56 E HA 0.167 4.515 4.350 -0.003 0.000 0.279 56 E C 0.571 176.992 176.600 -0.299 0.000 0.965 56 E CA -0.649 55.634 56.400 -0.194 0.000 0.789 56 E CB 1.595 31.228 29.700 -0.112 0.000 1.098 56 E HN 0.557 nan 8.360 nan 0.000 0.397 57 L N 4.192 125.064 121.223 -0.586 0.000 2.013 57 L HA -0.247 4.091 4.340 -0.003 0.000 0.212 57 L C 2.100 178.837 176.870 -0.222 0.000 1.073 57 L CA 2.745 57.285 54.840 -0.499 0.000 0.753 57 L CB -0.687 40.917 42.059 -0.758 0.000 0.890 57 L HN 0.751 nan 8.230 nan 0.000 0.432 58 S N -1.958 113.637 115.700 -0.175 0.000 2.442 58 S HA -0.155 4.313 4.470 -0.003 0.000 0.236 58 S C 1.532 176.091 174.600 -0.067 0.000 1.007 58 S CA 1.048 59.194 58.200 -0.090 0.000 0.965 58 S CB -0.738 62.421 63.200 -0.068 0.000 0.773 58 S HN 0.503 nan 8.310 nan 0.000 0.504 59 D N 1.388 121.741 120.400 -0.078 0.000 2.371 59 D HA 0.129 4.767 4.640 -0.003 0.000 0.221 59 D C 1.189 177.468 176.300 -0.035 0.000 0.986 59 D CA 0.483 54.454 54.000 -0.048 0.000 0.899 59 D CB -0.174 40.600 40.800 -0.043 0.000 0.902 59 D HN 0.443 nan 8.370 nan 0.000 0.530 60 L N -0.109 121.088 121.223 -0.044 0.000 2.628 60 L HA 0.131 4.469 4.340 -0.003 0.000 0.229 60 L C 0.809 177.675 176.870 -0.008 0.000 1.137 60 L CA -0.146 54.682 54.840 -0.019 0.000 0.909 60 L CB 0.165 42.211 42.059 -0.021 0.000 1.137 60 L HN -0.257 nan 8.230 nan 0.000 0.470 61 K N 0.243 120.635 120.400 -0.013 0.000 2.436 61 K HA 0.228 4.546 4.320 -0.003 0.000 0.275 61 K C 1.155 177.757 176.600 0.003 0.000 0.999 61 K CA 1.017 57.301 56.287 -0.004 0.000 0.980 61 K CB 0.584 33.080 32.500 -0.008 0.000 0.919 61 K HN 0.198 nan 8.250 nan 0.000 0.484 62 G N 2.286 111.091 108.800 0.009 0.000 2.254 62 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.225 62 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.225 62 G C -0.191 174.720 174.900 0.019 0.000 1.003 62 G CA -0.081 45.027 45.100 0.012 0.000 0.622 62 G HN 0.512 nan 8.290 nan 0.000 0.507 63 K N 0.458 120.871 120.400 0.022 0.000 2.208 63 K HA 0.602 4.920 4.320 -0.003 0.000 0.247 63 K C 0.615 177.237 176.600 0.037 0.000 0.953 63 K CA -0.154 56.152 56.287 0.033 0.000 0.837 63 K CB 1.791 34.314 32.500 0.039 0.000 1.131 63 K HN 0.342 nan 8.250 nan 0.000 0.431 64 G N 0.477 109.303 108.800 0.044 0.000 2.432 64 G HA2 0.403 4.361 3.960 -0.003 0.000 0.257 64 G HA3 0.403 4.361 3.960 -0.003 0.000 0.257 64 G C -0.847 174.090 174.900 0.062 0.000 1.238 64 G CA -0.353 44.774 45.100 0.045 0.000 0.838 64 G HN 0.286 nan 8.290 nan 0.000 0.547 65 V N 2.317 122.271 119.914 0.067 0.000 2.483 65 V HA 0.350 4.468 4.120 -0.003 0.000 0.297 65 V C -1.024 175.134 176.094 0.107 0.000 1.027 65 V CA -0.737 61.614 62.300 0.084 0.000 0.855 65 V CB 1.602 33.462 31.823 0.062 0.000 0.995 65 V HN 0.672 nan 8.190 nan 0.000 0.424 66 F N 6.630 126.546 119.950 -0.057 0.000 2.303 66 F HA 0.659 5.184 4.527 -0.003 0.000 0.368 66 F C -0.552 175.193 175.800 -0.091 0.000 1.105 66 F CA -0.736 57.213 58.000 -0.084 0.000 1.153 66 F CB 1.043 39.954 39.000 -0.148 0.000 1.362 66 F HN 0.438 nan 8.300 nan 0.000 0.511 67 L N 7.502 128.682 121.223 -0.071 0.000 2.272 67 L HA 0.422 4.760 4.340 -0.003 0.000 0.289 67 L C -0.967 175.870 176.870 -0.055 0.000 1.032 67 L CA -0.046 54.769 54.840 -0.042 0.000 0.810 67 L CB 0.807 42.867 42.059 0.002 0.000 1.205 67 L HN 0.670 nan 8.230 nan 0.000 0.422 68 N N 4.558 123.192 118.700 -0.111 0.000 2.354 68 N HA 0.363 5.102 4.740 -0.003 0.000 0.287 68 N C -1.684 173.780 175.510 -0.076 0.000 1.016 68 N CA -0.494 52.565 53.050 0.014 0.000 0.871 68 N CB 0.948 39.483 38.487 0.080 0.000 1.299 68 N HN 0.384 nan 8.380 nan 0.000 0.482 69 F N 4.320 124.375 119.950 0.174 0.000 2.415 69 F HA 0.524 5.048 4.527 -0.005 0.000 0.348 69 F C 0.165 176.076 175.800 0.185 0.000 1.119 69 F CA -0.543 57.532 58.000 0.125 0.000 1.069 69 F CB 0.742 39.763 39.000 0.035 0.000 1.124 69 F HN 0.346 nan 8.300 nan 0.000 0.472 70 W N 2.029 123.322 121.300 -0.012 0.000 3.062 70 W HA 0.852 5.510 4.660 -0.004 0.000 0.336 70 W C -1.235 175.016 176.519 -0.447 0.000 1.224 70 W CA -1.879 55.349 57.345 -0.194 0.000 1.159 70 W CB 1.423 30.820 29.460 -0.106 0.000 1.454 70 W HN 0.759 nan 8.180 nan 0.000 0.569 71 G N -0.113 108.210 108.800 -0.796 0.000 2.563 71 G HA2 0.428 4.386 3.960 -0.003 0.000 0.302 71 G HA3 0.428 4.386 3.960 -0.003 0.000 0.302 71 G C 0.390 174.594 174.900 -1.161 0.000 1.301 71 G CA -0.123 44.091 45.100 -1.477 0.000 0.965 71 G HN 0.738 nan 8.290 nan 0.000 0.480 72 T N -2.569 111.468 114.554 -0.861 0.000 3.098 72 T HA -0.102 4.246 4.350 -0.003 0.000 0.266 72 T C 1.475 176.118 174.700 -0.095 0.000 1.145 72 T CA 1.647 63.445 62.100 -0.504 0.000 1.092 72 T CB -0.349 68.491 68.868 -0.047 0.000 0.908 72 T HN 0.770 nan 8.240 nan 0.000 0.526 73 W N -0.044 121.225 121.300 -0.052 0.000 3.211 73 W HA 0.550 5.208 4.660 -0.003 0.000 0.292 73 W C -0.116 176.400 176.519 -0.004 0.000 1.268 73 W CA -1.682 55.665 57.345 0.004 0.000 1.702 73 W CB -0.729 28.721 29.460 -0.016 0.000 1.092 73 W HN 0.030 nan 8.180 nan 0.000 0.643 74 C N 3.538 122.588 119.300 -0.417 0.000 2.619 74 C HA 0.026 4.484 4.460 -0.003 0.000 0.389 74 C C 2.168 177.079 174.990 -0.133 0.000 1.314 74 C CA -0.069 58.811 59.018 -0.231 0.000 1.678 74 C CB -0.534 27.005 27.740 -0.334 0.000 2.398 74 C HN 0.531 nan 8.230 nan 0.000 0.582 75 E N 1.651 121.781 120.200 -0.118 0.000 2.130 75 E HA -0.228 4.120 4.350 -0.003 0.000 0.196 75 E C 1.292 177.707 176.600 -0.308 0.000 0.998 75 E CA 1.408 57.656 56.400 -0.253 0.000 0.806 75 E CB 0.041 29.479 29.700 -0.437 0.000 0.738 75 E HN 0.803 nan 8.360 nan 0.000 0.459 76 H N -1.399 117.645 119.070 -0.044 0.000 2.563 76 H HA 0.054 4.608 4.556 -0.003 0.000 0.264 76 H C 2.116 177.405 175.328 -0.065 0.000 0.957 76 H CA 0.633 56.662 56.048 -0.031 0.000 1.173 76 H CB 0.063 29.836 29.762 0.018 0.000 1.420 76 H HN 0.317 nan 8.280 nan 0.000 0.551 77 C N 0.566 119.820 119.300 -0.076 0.000 2.467 77 C HA -0.008 4.451 4.460 -0.003 0.000 0.279 77 C C 2.569 177.310 174.990 -0.415 0.000 1.347 77 C CA 0.290 59.127 59.018 -0.302 0.000 1.748 77 C CB -0.345 27.013 27.740 -0.636 0.000 1.977 77 C HN 0.444 nan 8.230 nan 0.000 0.501 78 K N 1.236 121.402 120.400 -0.390 0.000 2.097 78 K HA -0.113 4.205 4.320 -0.003 0.000 0.205 78 K C 2.035 178.395 176.600 -0.400 0.000 1.050 78 K CA 1.253 57.096 56.287 -0.740 0.000 0.938 78 K CB -0.039 32.147 32.500 -0.524 0.000 0.718 78 K HN 0.505 nan 8.250 nan 0.000 0.442 79 K N 0.538 120.804 120.400 -0.222 0.000 2.076 79 K HA -0.073 4.245 4.320 -0.003 0.000 0.204 79 K C 1.791 178.135 176.600 -0.427 0.000 1.051 79 K CA 1.175 57.333 56.287 -0.214 0.000 0.949 79 K CB 0.167 32.634 32.500 -0.054 0.000 0.726 79 K HN 0.135 nan 8.250 nan 0.000 0.443 80 E N -0.356 119.730 120.200 -0.189 0.000 2.250 80 E HA -0.019 4.329 4.350 -0.003 0.000 0.192 80 E C 1.530 178.197 176.600 0.110 0.000 0.986 80 E CA 0.217 56.568 56.400 -0.082 0.000 0.849 80 E CB 0.101 29.910 29.700 0.181 0.000 0.797 80 E HN 0.098 nan 8.360 nan 0.000 0.482 81 F N 1.133 121.014 119.950 -0.115 0.000 2.095 81 F HA -0.089 4.436 4.527 -0.003 0.000 0.298 81 F C -0.709 175.140 175.800 0.082 0.000 1.104 81 F CA 0.570 58.589 58.000 0.031 0.000 1.232 81 F CB -1.709 37.301 39.000 0.017 0.000 0.987 81 F HN 0.055 nan 8.300 nan 0.000 0.475 82 P HA -0.187 nan 4.420 nan 0.000 0.218 82 P C 1.421 178.857 177.300 0.227 0.000 1.148 82 P CA 1.525 64.707 63.100 0.136 0.000 0.822 82 P CB -0.242 31.497 31.700 0.065 0.000 0.784 83 Y N -1.341 119.037 120.300 0.130 0.000 2.163 83 Y HA -0.049 4.499 4.550 -0.003 0.000 0.288 83 Y C 2.473 178.400 175.900 0.046 0.000 1.136 83 Y CA 0.441 58.592 58.100 0.085 0.000 1.147 83 Y CB -1.694 36.812 38.460 0.076 0.000 0.987 83 Y HN -0.074 nan 8.280 nan 0.000 0.509 84 M N -0.339 119.349 119.600 0.146 0.000 2.082 84 M HA -0.245 4.234 4.480 -0.003 0.000 0.258 84 M C 2.473 178.810 176.300 0.062 0.000 1.069 84 M CA 1.995 57.223 55.300 -0.121 0.000 1.102 84 M CB -0.522 31.792 32.600 -0.476 0.000 1.336 84 M HN 0.274 nan 8.290 nan 0.000 0.404 85 A N 0.191 123.187 122.820 0.294 0.000 1.902 85 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 85 A C 1.858 179.601 177.584 0.265 0.000 1.181 85 A CA 2.309 54.552 52.037 0.344 0.000 0.623 85 A CB -0.954 18.172 19.000 0.210 0.000 0.818 85 A HN 0.533 nan 8.150 nan 0.000 0.443 86 N N -0.831 117.998 118.700 0.215 0.000 2.188 86 N HA -0.124 4.614 4.740 -0.003 0.000 0.184 86 N C 1.856 177.477 175.510 0.185 0.000 1.018 86 N CA 1.345 54.501 53.050 0.178 0.000 0.858 86 N CB -0.142 38.442 38.487 0.162 0.000 0.989 86 N HN 0.364 nan 8.380 nan 0.000 0.426 87 Q N -0.943 118.981 119.800 0.206 0.000 2.230 87 Q HA -0.091 4.247 4.340 -0.003 0.000 0.202 87 Q C 1.387 177.607 176.000 0.367 0.000 0.963 87 Q CA 0.683 56.653 55.803 0.278 0.000 0.866 87 Q CB -0.468 28.419 28.738 0.248 0.000 0.931 87 Q HN 0.545 nan 8.270 nan 0.000 0.452 88 Y N 2.039 122.418 120.300 0.130 0.000 2.274 88 Y HA -0.193 4.354 4.550 -0.004 0.000 0.290 88 Y C 1.891 177.871 175.900 0.134 0.000 1.145 88 Y CA 1.315 59.488 58.100 0.121 0.000 1.203 88 Y CB 0.094 38.614 38.460 0.100 0.000 0.984 88 Y HN 0.007 nan 8.280 nan 0.000 0.533 89 K N -1.238 119.247 120.400 0.142 0.000 2.063 89 K HA -0.267 4.051 4.320 -0.003 0.000 0.208 89 K C 2.209 178.794 176.600 -0.025 0.000 1.048 89 K CA 1.685 57.988 56.287 0.028 0.000 0.928 89 K CB -0.457 32.087 32.500 0.072 0.000 0.713 89 K HN 0.450 nan 8.250 nan 0.000 0.442 90 H N -1.058 117.962 119.070 -0.084 0.000 2.436 90 H HA -0.005 4.549 4.556 -0.003 0.000 0.294 90 H C 1.358 176.504 175.328 -0.304 0.000 1.048 90 H CA 1.234 57.148 56.048 -0.222 0.000 1.353 90 H CB 0.335 29.905 29.762 -0.320 0.000 1.414 90 H HN 0.114 nan 8.280 nan 0.000 0.536 91 F N 0.812 120.741 119.950 -0.034 0.000 2.656 91 F HA 0.118 4.644 4.527 -0.003 0.000 0.291 91 F C 2.517 178.221 175.800 -0.159 0.000 1.122 91 F CA 0.191 58.151 58.000 -0.066 0.000 1.427 91 F CB 0.062 39.068 39.000 0.009 0.000 1.125 91 F HN -0.005 nan 8.300 nan 0.000 0.583 92 K N 0.600 120.907 120.400 -0.155 0.000 2.032 92 K HA -0.195 4.123 4.320 -0.003 0.000 0.209 92 K C 2.139 178.648 176.600 -0.151 0.000 1.048 92 K CA 1.934 58.041 56.287 -0.299 0.000 0.927 92 K CB -0.278 31.759 32.500 -0.772 0.000 0.712 92 K HN 0.287 nan 8.250 nan 0.000 0.441 93 S N 0.449 116.045 115.700 -0.173 0.000 2.555 93 S HA -0.070 4.398 4.470 -0.003 0.000 0.230 93 S C 1.327 175.871 174.600 -0.093 0.000 0.978 93 S CA 0.474 58.597 58.200 -0.128 0.000 0.934 93 S CB -0.053 63.059 63.200 -0.147 0.000 0.766 93 S HN 0.402 nan 8.310 nan 0.000 0.533 94 Q N 0.706 120.465 119.800 -0.068 0.000 2.360 94 Q HA 0.306 4.644 4.340 -0.003 0.000 0.202 94 Q C 1.113 177.144 176.000 0.052 0.000 0.915 94 Q CA 0.355 56.157 55.803 -0.001 0.000 0.943 94 Q CB 0.103 28.867 28.738 0.042 0.000 1.064 94 Q HN 0.760 nan 8.270 nan 0.000 0.511 95 G N 0.728 109.554 108.800 0.043 0.000 2.130 95 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.216 95 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.216 95 G C -0.150 174.795 174.900 0.075 0.000 0.999 95 G CA -0.141 44.990 45.100 0.051 0.000 0.686 95 G HN 0.199 nan 8.290 nan 0.000 0.515 96 V N 0.410 120.387 119.914 0.104 0.000 2.417 96 V HA 0.691 4.809 4.120 -0.003 0.000 0.291 96 V C 0.152 176.343 176.094 0.161 0.000 1.024 96 V CA -0.734 61.626 62.300 0.100 0.000 0.861 96 V CB 1.775 33.616 31.823 0.031 0.000 0.985 96 V HN 0.391 nan 8.190 nan 0.000 0.436 97 E N 3.986 124.279 120.200 0.155 0.000 2.202 97 E HA 0.617 4.965 4.350 -0.003 0.000 0.272 97 E C -1.042 175.638 176.600 0.134 0.000 0.951 97 E CA -0.480 56.048 56.400 0.214 0.000 0.813 97 E CB 1.582 31.365 29.700 0.138 0.000 1.151 97 E HN 0.567 nan 8.360 nan 0.000 0.398 98 I N 3.157 123.738 120.570 0.019 0.000 2.359 98 I HA 0.330 4.498 4.170 -0.003 0.000 0.294 98 I C -0.797 175.253 176.117 -0.111 0.000 0.987 98 I CA -1.054 60.127 61.300 -0.200 0.000 1.225 98 I CB 1.673 39.232 38.000 -0.734 0.000 1.366 98 I HN 0.207 nan 8.210 nan 0.000 0.466 99 V N 5.975 125.858 119.914 -0.051 0.000 2.349 99 V HA 0.469 4.587 4.120 -0.003 0.000 0.284 99 V C 0.171 176.234 176.094 -0.053 0.000 1.014 99 V CA -0.569 61.727 62.300 -0.007 0.000 0.826 99 V CB 1.394 33.257 31.823 0.068 0.000 1.009 99 V HN 0.817 nan 8.190 nan 0.000 0.431 100 A N 5.195 128.017 122.820 0.004 0.000 2.444 100 A HA 0.649 4.967 4.320 -0.003 0.000 0.332 100 A C -0.181 177.598 177.584 0.324 0.000 1.430 100 A CA -0.391 51.706 52.037 0.099 0.000 0.975 100 A CB 0.423 19.420 19.000 -0.005 0.000 1.147 100 A HN 0.655 nan 8.150 nan 0.000 0.524 101 V N 4.646 124.538 119.914 -0.038 0.000 2.381 101 V HA 0.026 4.144 4.120 -0.003 0.000 0.257 101 V C 0.851 176.756 176.094 -0.314 0.000 1.057 101 V CA -0.558 61.576 62.300 -0.277 0.000 1.013 101 V CB -0.060 31.225 31.823 -0.897 0.000 1.069 101 V HN 0.900 nan 8.190 nan 0.000 0.484 102 N N 4.154 122.610 118.700 -0.406 0.000 2.497 102 N HA 0.036 4.774 4.740 -0.003 0.000 0.268 102 N C 0.574 175.751 175.510 -0.554 0.000 1.171 102 N CA -0.398 52.031 53.050 -1.034 0.000 0.948 102 N CB 1.931 39.822 38.487 -0.994 0.000 1.069 102 N HN 0.547 nan 8.380 nan 0.000 0.460 103 V N 1.687 121.286 119.914 -0.525 0.000 3.102 103 V HA 0.300 4.418 4.120 -0.003 0.000 0.371 103 V C 1.333 177.353 176.094 -0.123 0.000 1.414 103 V CA 0.085 62.265 62.300 -0.200 0.000 1.565 103 V CB -1.019 30.754 31.823 -0.084 0.000 1.273 103 V HN 0.884 nan 8.190 nan 0.000 0.478 104 G N -0.190 108.521 108.800 -0.149 0.000 2.131 104 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.223 104 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.223 104 G C -0.089 174.775 174.900 -0.061 0.000 0.990 104 G CA 0.187 45.240 45.100 -0.079 0.000 0.671 104 G HN 0.666 nan 8.290 nan 0.000 0.521 105 E N 0.436 120.576 120.200 -0.100 0.000 2.322 105 E HA 0.567 4.915 4.350 -0.003 0.000 0.257 105 E C 1.097 177.673 176.600 -0.041 0.000 1.155 105 E CA 0.011 56.380 56.400 -0.052 0.000 0.936 105 E CB 0.709 30.368 29.700 -0.069 0.000 1.130 105 E HN 0.493 nan 8.360 nan 0.000 0.465 106 S N 0.032 115.730 115.700 -0.003 0.000 2.593 106 S HA 0.059 4.527 4.470 -0.003 0.000 0.269 106 S C 0.770 175.385 174.600 0.026 0.000 1.334 106 S CA -0.449 57.761 58.200 0.017 0.000 1.015 106 S CB 0.950 64.171 63.200 0.035 0.000 0.912 106 S HN 0.460 nan 8.310 nan 0.000 0.541 107 K N 0.823 121.251 120.400 0.047 0.000 2.152 107 K HA -0.093 4.225 4.320 -0.003 0.000 0.206 107 K C 1.607 178.299 176.600 0.153 0.000 1.048 107 K CA 1.416 57.751 56.287 0.080 0.000 0.933 107 K CB -0.645 31.932 32.500 0.129 0.000 0.721 107 K HN 0.553 nan 8.250 nan 0.000 0.447 108 I N 1.393 122.047 120.570 0.140 0.000 2.353 108 I HA -0.163 4.005 4.170 -0.003 0.000 0.248 108 I C 2.476 178.690 176.117 0.162 0.000 1.119 108 I CA 1.117 62.512 61.300 0.157 0.000 1.417 108 I CB -0.597 37.466 38.000 0.106 0.000 1.078 108 I HN 0.070 nan 8.210 nan 0.000 0.421 109 A N 0.351 123.248 122.820 0.128 0.000 1.877 109 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 109 A C 2.483 180.191 177.584 0.207 0.000 1.186 109 A CA 1.885 54.012 52.037 0.150 0.000 0.620 109 A CB -1.126 17.940 19.000 0.110 0.000 0.822 109 A HN 0.212 nan 8.150 nan 0.000 0.443 110 V N -0.188 119.812 119.914 0.144 0.000 2.255 110 V HA -0.302 3.816 4.120 -0.003 0.000 0.247 110 V C 2.519 178.765 176.094 0.254 0.000 1.051 110 V CA 2.295 64.705 62.300 0.183 0.000 1.018 110 V CB -1.066 30.771 31.823 0.024 0.000 0.641 110 V HN 0.650 nan 8.190 nan 0.000 0.445 111 H N 0.162 119.352 119.070 0.199 0.000 2.387 111 H HA -0.098 4.456 4.556 -0.003 0.000 0.299 111 H C 2.330 177.755 175.328 0.161 0.000 1.090 111 H CA 1.820 57.964 56.048 0.159 0.000 1.332 111 H CB -0.404 29.419 29.762 0.101 0.000 1.386 111 H HN 0.584 nan 8.280 nan 0.000 0.516 112 N N -0.210 118.664 118.700 0.290 0.000 2.120 112 N HA -0.155 4.584 4.740 -0.003 0.000 0.188 112 N C 1.766 177.422 175.510 0.244 0.000 1.024 112 N CA 0.791 53.970 53.050 0.214 0.000 0.852 112 N CB -0.196 38.398 38.487 0.180 0.000 1.003 112 N HN 0.105 nan 8.380 nan 0.000 0.424 113 F N 1.789 121.862 119.950 0.204 0.000 2.102 113 F HA -0.096 4.430 4.527 -0.003 0.000 0.298 113 F C 2.269 178.221 175.800 0.254 0.000 1.105 113 F CA 1.349 59.516 58.000 0.279 0.000 1.239 113 F CB -0.148 39.039 39.000 0.310 0.000 0.991 113 F HN -0.038 nan 8.300 nan 0.000 0.474 114 M N -0.121 119.731 119.600 0.420 0.000 2.149 114 M HA -0.253 4.225 4.480 -0.003 0.000 0.261 114 M C 2.127 178.471 176.300 0.073 0.000 1.064 114 M CA 1.791 57.221 55.300 0.217 0.000 1.102 114 M CB -0.429 32.270 32.600 0.165 0.000 1.369 114 M HN 0.052 nan 8.290 nan 0.000 0.408 115 K N -0.453 119.993 120.400 0.076 0.000 2.031 115 K HA -0.030 4.288 4.320 -0.003 0.000 0.205 115 K C 2.172 178.705 176.600 -0.111 0.000 1.049 115 K CA 1.390 57.674 56.287 -0.004 0.000 0.939 115 K CB -0.137 32.376 32.500 0.021 0.000 0.717 115 K HN 0.175 nan 8.250 nan 0.000 0.438 116 S N 0.361 115.949 115.700 -0.187 0.000 2.383 116 S HA -0.134 4.334 4.470 -0.003 0.000 0.229 116 S C 1.275 175.447 174.600 -0.713 0.000 1.030 116 S CA 1.319 59.232 58.200 -0.479 0.000 1.002 116 S CB -0.176 62.626 63.200 -0.664 0.000 0.829 116 S HN 0.293 nan 8.310 nan 0.000 0.467 117 Y N 0.554 120.684 120.300 -0.284 0.000 2.524 117 Y HA 0.371 4.919 4.550 -0.003 0.000 0.266 117 Y C 1.566 177.387 175.900 -0.132 0.000 1.180 117 Y CA -0.219 57.727 58.100 -0.257 0.000 1.244 117 Y CB -0.109 38.094 38.460 -0.428 0.000 1.125 117 Y HN 0.274 nan 8.280 nan 0.000 0.524 118 G N 0.678 109.443 108.800 -0.059 0.000 2.221 118 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.265 118 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.265 118 G C -0.023 174.812 174.900 -0.107 0.000 1.041 118 G CA 0.200 45.267 45.100 -0.055 0.000 0.807 118 G HN 0.142 nan 8.290 nan 0.000 0.502 119 V N 1.015 120.810 119.914 -0.198 0.000 2.540 119 V HA 0.221 4.340 4.120 -0.003 0.000 0.297 119 V C 1.150 176.949 176.094 -0.493 0.000 1.024 119 V CA 0.870 62.826 62.300 -0.574 0.000 1.105 119 V CB 1.013 32.447 31.823 -0.649 0.000 0.938 119 V HN 0.720 nan 8.190 nan 0.000 0.482 120 N N 3.275 121.644 118.700 -0.552 0.000 2.197 120 N HA 0.158 4.896 4.740 -0.003 0.000 0.228 120 N C -0.563 174.884 175.510 -0.106 0.000 1.212 120 N CA -0.362 52.588 53.050 -0.167 0.000 0.883 120 N CB 0.343 38.869 38.487 0.066 0.000 1.107 120 N HN 0.474 nan 8.380 nan 0.000 0.519 121 F N -1.474 118.342 119.950 -0.224 0.000 2.639 121 F HA 0.845 5.370 4.527 -0.003 0.000 0.339 121 F C -2.779 172.857 175.800 -0.272 0.000 1.071 121 F CA -3.237 54.471 58.000 -0.487 0.000 0.994 121 F CB -0.298 38.096 39.000 -1.011 0.000 1.341 121 F HN -0.338 nan 8.300 nan 0.000 0.498 122 P HA 0.212 nan 4.420 nan 0.000 0.266 122 P C -0.957 176.428 177.300 0.142 0.000 1.215 122 P CA 0.009 63.160 63.100 0.086 0.000 0.763 122 P CB 0.852 32.594 31.700 0.071 0.000 0.806 123 V N 5.367 125.347 119.914 0.111 0.000 2.417 123 V HA 0.369 4.487 4.120 -0.003 0.000 0.291 123 V C 0.466 176.641 176.094 0.134 0.000 1.024 123 V CA -0.574 61.832 62.300 0.177 0.000 0.861 123 V CB 1.815 33.755 31.823 0.196 0.000 0.985 123 V HN 0.371 nan 8.190 nan 0.000 0.436 124 V N 3.792 123.785 119.914 0.131 0.000 2.881 124 V HA 0.729 4.847 4.120 -0.003 0.000 0.316 124 V C -0.674 175.427 176.094 0.010 0.000 1.070 124 V CA -1.015 61.327 62.300 0.070 0.000 0.976 124 V CB 2.041 33.917 31.823 0.089 0.000 1.038 124 V HN 0.620 nan 8.190 nan 0.000 0.446 125 L N 1.881 123.096 121.223 -0.013 0.000 2.324 125 L HA 0.468 4.806 4.340 -0.003 0.000 0.274 125 L C -0.405 176.429 176.870 -0.060 0.000 1.012 125 L CA -0.279 54.526 54.840 -0.058 0.000 0.859 125 L CB 1.185 43.221 42.059 -0.038 0.000 1.224 125 L HN 0.715 nan 8.230 nan 0.000 0.429 126 D N 1.606 121.945 120.400 -0.101 0.000 2.545 126 D HA -0.011 4.627 4.640 -0.003 0.000 0.227 126 D C 1.564 177.832 176.300 -0.055 0.000 1.150 126 D CA 0.091 54.042 54.000 -0.082 0.000 1.046 126 D CB 0.696 41.439 40.800 -0.094 0.000 1.098 126 D HN 0.643 nan 8.370 nan 0.000 0.502 127 T N -0.671 113.863 114.554 -0.034 0.000 2.788 127 T HA -0.173 4.175 4.350 -0.003 0.000 0.268 127 T C 1.064 175.754 174.700 -0.017 0.000 1.044 127 T CA 0.896 62.982 62.100 -0.024 0.000 1.139 127 T CB -0.006 68.857 68.868 -0.009 0.000 0.867 127 T HN 0.072 nan 8.240 nan 0.000 0.454 128 D N 0.781 121.174 120.400 -0.011 0.000 2.340 128 D HA 0.300 4.938 4.640 -0.003 0.000 0.217 128 D C 0.847 177.141 176.300 -0.010 0.000 1.081 128 D CA -0.135 53.860 54.000 -0.007 0.000 0.842 128 D CB -0.049 40.751 40.800 -0.000 0.000 0.934 128 D HN 0.393 nan 8.370 nan 0.000 0.511 129 R N -0.701 119.790 120.500 -0.016 0.000 3.989 129 R HA -0.249 4.090 4.340 -0.003 0.000 0.377 129 R C 0.833 177.125 176.300 -0.014 0.000 1.158 129 R CA 0.893 56.984 56.100 -0.014 0.000 1.035 129 R CB -1.827 28.466 30.300 -0.012 0.000 1.557 129 R HN 0.399 nan 8.270 nan 0.000 0.551 130 Q N -0.092 119.703 119.800 -0.009 0.000 2.331 130 Q HA 0.046 4.384 4.340 -0.003 0.000 0.203 130 Q C 1.799 177.803 176.000 0.006 0.000 0.944 130 Q CA 1.257 57.059 55.803 -0.001 0.000 0.892 130 Q CB 0.286 29.030 28.738 0.010 0.000 0.983 130 Q HN 0.249 nan 8.270 nan 0.000 0.482 131 V N 1.383 121.293 119.914 -0.006 0.000 2.379 131 V HA -0.219 3.899 4.120 -0.003 0.000 0.245 131 V C 2.167 178.274 176.094 0.022 0.000 1.044 131 V CA 1.129 63.432 62.300 0.005 0.000 1.036 131 V CB -0.538 31.155 31.823 -0.217 0.000 0.664 131 V HN 0.248 nan 8.190 nan 0.000 0.453 132 L N 0.706 121.918 121.223 -0.019 0.000 2.051 132 L HA -0.253 4.085 4.340 -0.003 0.000 0.214 132 L C 2.016 178.791 176.870 -0.158 0.000 1.076 132 L CA 2.229 56.966 54.840 -0.171 0.000 0.758 132 L CB -0.967 41.054 42.059 -0.064 0.000 0.890 132 L HN 0.309 nan 8.230 nan 0.000 0.433 133 D N -0.611 119.747 120.400 -0.070 0.000 2.103 133 D HA -0.072 4.566 4.640 -0.003 0.000 0.199 133 D C 2.213 178.478 176.300 -0.058 0.000 0.978 133 D CA 1.491 55.457 54.000 -0.056 0.000 0.829 133 D CB -0.232 40.548 40.800 -0.034 0.000 0.981 133 D HN 0.458 nan 8.370 nan 0.000 0.464 134 A N -0.160 122.640 122.820 -0.034 0.000 1.986 134 A HA -0.227 4.091 4.320 -0.003 0.000 0.220 134 A C 1.802 179.265 177.584 -0.201 0.000 1.171 134 A CA 1.288 53.278 52.037 -0.078 0.000 0.640 134 A CB -0.948 18.041 19.000 -0.018 0.000 0.811 134 A HN 0.314 nan 8.150 nan 0.000 0.451 135 Y N -1.520 118.629 120.300 -0.253 0.000 2.511 135 Y HA 0.175 4.724 4.550 -0.002 0.000 0.279 135 Y C 0.668 176.441 175.900 -0.211 0.000 1.157 135 Y CA 0.362 58.241 58.100 -0.367 0.000 1.300 135 Y CB 0.095 38.103 38.460 -0.752 0.000 1.052 135 Y HN 0.502 nan 8.280 nan 0.000 0.529 136 D N -0.366 119.994 120.400 -0.066 0.000 2.746 136 D HA -0.163 4.475 4.640 -0.003 0.000 0.236 136 D C -1.021 175.276 176.300 -0.005 0.000 1.129 136 D CA 0.210 54.192 54.000 -0.031 0.000 0.691 136 D CB -1.042 39.752 40.800 -0.011 0.000 1.077 136 D HN -0.064 nan 8.370 nan 0.000 0.432 137 V N 0.923 120.790 119.914 -0.078 0.000 2.488 137 V HA 0.355 4.473 4.120 -0.003 0.000 0.277 137 V C 1.199 177.269 176.094 -0.040 0.000 1.046 137 V CA 0.746 62.999 62.300 -0.078 0.000 0.986 137 V CB 1.458 33.097 31.823 -0.306 0.000 0.989 137 V HN 0.308 nan 8.190 nan 0.000 0.475 138 S N 5.113 120.808 115.700 -0.008 0.000 3.036 138 S HA 0.335 4.804 4.470 -0.003 0.000 0.194 138 S C -1.751 172.863 174.600 0.024 0.000 0.797 138 S CA -0.044 58.158 58.200 0.004 0.000 0.822 138 S CB -0.223 62.978 63.200 0.002 0.000 0.810 138 S HN 0.742 nan 8.310 nan 0.000 0.629 139 P HA 0.346 nan 4.420 nan 0.000 0.269 139 P C -1.343 175.993 177.300 0.060 0.000 1.215 139 P CA 0.096 63.222 63.100 0.043 0.000 0.780 139 P CB 0.359 32.073 31.700 0.023 0.000 0.898 140 L N 3.503 124.782 121.223 0.093 0.000 2.346 140 L HA 0.511 4.849 4.340 -0.003 0.000 0.274 140 L C -2.020 174.900 176.870 0.083 0.000 1.007 140 L CA -2.054 52.840 54.840 0.090 0.000 0.818 140 L CB 1.994 44.103 42.059 0.084 0.000 1.284 140 L HN 0.336 nan 8.230 nan 0.000 0.424 141 P HA 0.283 nan 4.420 nan 0.000 0.276 141 P C -1.043 176.314 177.300 0.094 0.000 1.252 141 P CA -0.348 62.825 63.100 0.121 0.000 0.802 141 P CB 1.148 32.943 31.700 0.159 0.000 1.035 142 T N 0.195 114.831 114.554 0.135 0.000 2.876 142 T HA 0.495 4.844 4.350 -0.003 0.000 0.289 142 T C -0.516 174.212 174.700 0.047 0.000 1.014 142 T CA -0.386 61.723 62.100 0.015 0.000 0.986 142 T CB 1.291 70.154 68.868 -0.008 0.000 1.021 142 T HN 0.281 nan 8.240 nan 0.000 0.458 143 T N 2.646 117.077 114.554 -0.205 0.000 2.824 143 T HA 0.610 4.958 4.350 -0.003 0.000 0.282 143 T C -1.033 173.378 174.700 -0.482 0.000 0.993 143 T CA -0.477 61.452 62.100 -0.284 0.000 0.967 143 T CB 0.333 68.911 68.868 -0.482 0.000 0.960 143 T HN 0.344 nan 8.240 nan 0.000 0.441 144 F N 2.523 122.357 119.950 -0.193 0.000 2.427 144 F HA 0.497 5.024 4.527 -0.001 0.000 0.346 144 F C 0.119 175.782 175.800 -0.228 0.000 1.120 144 F CA -1.276 56.648 58.000 -0.126 0.000 1.033 144 F CB 0.971 40.013 39.000 0.069 0.000 1.126 144 F HN 0.240 nan 8.300 nan 0.000 0.462 145 L N 5.514 126.670 121.223 -0.110 0.000 2.259 145 L HA 0.452 4.790 4.340 -0.003 0.000 0.288 145 L C -0.470 176.401 176.870 0.003 0.000 1.051 145 L CA -0.268 54.492 54.840 -0.134 0.000 0.824 145 L CB 0.522 42.447 42.059 -0.222 0.000 1.206 145 L HN 0.538 nan 8.230 nan 0.000 0.429 146 I N 3.897 124.493 120.570 0.043 0.000 2.321 146 I HA 0.170 4.339 4.170 -0.003 0.000 0.291 146 I C 0.269 176.412 176.117 0.043 0.000 0.998 146 I CA -0.674 60.667 61.300 0.068 0.000 1.227 146 I CB 1.261 39.320 38.000 0.097 0.000 1.368 146 I HN 0.631 nan 8.210 nan 0.000 0.466 147 N N 7.756 126.477 118.700 0.035 0.000 2.317 147 N HA 0.203 4.942 4.740 -0.003 0.000 0.245 147 N C -2.200 173.327 175.510 0.028 0.000 1.294 147 N CA -1.849 51.218 53.050 0.029 0.000 0.924 147 N CB -0.180 38.322 38.487 0.024 0.000 1.186 147 N HN 0.176 nan 8.380 nan 0.000 0.495 148 P HA -0.075 nan 4.420 nan 0.000 0.223 148 P C 0.198 177.508 177.300 0.017 0.000 1.144 148 P CA 1.297 64.410 63.100 0.022 0.000 0.783 148 P CB 0.158 31.872 31.700 0.022 0.000 0.771 149 E N -1.626 118.583 120.200 0.016 0.000 2.478 149 E HA 0.216 4.564 4.350 -0.003 0.000 0.194 149 E C 1.456 178.063 176.600 0.012 0.000 1.045 149 E CA 0.700 57.107 56.400 0.012 0.000 0.868 149 E CB -0.713 28.994 29.700 0.012 0.000 0.885 149 E HN 0.160 nan 8.360 nan 0.000 0.505 150 G N 0.429 109.240 108.800 0.018 0.000 2.131 150 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.223 150 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.223 150 G C -0.058 174.861 174.900 0.031 0.000 0.990 150 G CA -0.183 44.930 45.100 0.021 0.000 0.671 150 G HN -0.001 nan 8.290 nan 0.000 0.521 151 K N 0.269 120.689 120.400 0.033 0.000 2.156 151 K HA 0.656 4.975 4.320 -0.003 0.000 0.254 151 K C 0.273 176.906 176.600 0.055 0.000 0.950 151 K CA -0.873 55.436 56.287 0.036 0.000 0.849 151 K CB 2.278 34.792 32.500 0.024 0.000 1.100 151 K HN 0.111 nan 8.250 nan 0.000 0.434 152 V N 3.178 123.136 119.914 0.073 0.000 2.405 152 V HA 0.004 4.122 4.120 -0.003 0.000 0.264 152 V C 1.459 177.585 176.094 0.054 0.000 1.048 152 V CA -0.224 62.140 62.300 0.106 0.000 0.966 152 V CB 0.656 32.590 31.823 0.186 0.000 1.015 152 V HN 0.659 nan 8.190 nan 0.000 0.477 153 V N 1.971 121.899 119.914 0.023 0.000 3.471 153 V HA 0.404 4.522 4.120 -0.003 0.000 0.258 153 V C 0.617 176.684 176.094 -0.045 0.000 1.192 153 V CA 0.704 63.001 62.300 -0.006 0.000 1.116 153 V CB -0.248 31.571 31.823 -0.005 0.000 0.792 153 V HN 0.724 nan 8.190 nan 0.000 0.459 154 K N -0.192 120.156 120.400 -0.087 0.000 2.562 154 K HA 0.632 4.950 4.320 -0.003 0.000 0.267 154 K C -1.973 174.489 176.600 -0.229 0.000 0.938 154 K CA -0.576 55.613 56.287 -0.164 0.000 0.840 154 K CB 3.098 35.443 32.500 -0.258 0.000 1.390 154 K HN 0.026 nan 8.250 nan 0.000 0.428 155 V N 3.230 122.983 119.914 -0.269 0.000 2.384 155 V HA 0.397 4.516 4.120 -0.003 0.000 0.287 155 V C -0.495 175.368 176.094 -0.385 0.000 1.020 155 V CA -0.863 61.172 62.300 -0.442 0.000 0.850 155 V CB 1.521 33.099 31.823 -0.408 0.000 0.987 155 V HN 0.436 nan 8.190 nan 0.000 0.436 156 V N 3.925 123.577 119.914 -0.438 0.000 2.384 156 V HA 0.362 4.480 4.120 -0.003 0.000 0.287 156 V C 0.803 176.761 176.094 -0.227 0.000 1.020 156 V CA 0.076 62.195 62.300 -0.301 0.000 0.850 156 V CB 1.482 33.123 31.823 -0.303 0.000 0.987 156 V HN 0.970 nan 8.190 nan 0.000 0.436 157 T N 2.964 117.431 114.554 -0.146 0.000 2.971 157 T HA 0.294 4.642 4.350 -0.003 0.000 0.252 157 T C 0.922 175.592 174.700 -0.049 0.000 1.022 157 T CA 0.678 62.719 62.100 -0.097 0.000 0.980 157 T CB 0.083 68.894 68.868 -0.096 0.000 1.044 157 T HN 0.808 nan 8.240 nan 0.000 0.501 158 G N 0.587 109.364 108.800 -0.039 0.000 2.543 158 G HA2 0.433 4.392 3.960 -0.003 0.000 0.290 158 G HA3 0.433 4.392 3.960 -0.003 0.000 0.290 158 G C -0.322 174.555 174.900 -0.039 0.000 1.310 158 G CA -0.301 44.777 45.100 -0.037 0.000 1.025 158 G HN 0.255 nan 8.290 nan 0.000 0.502 159 T N 0.797 115.291 114.554 -0.101 0.000 2.940 159 T HA 0.289 4.637 4.350 -0.003 0.000 0.309 159 T C 0.303 175.027 174.700 0.040 0.000 1.056 159 T CA 0.795 62.832 62.100 -0.105 0.000 1.137 159 T CB 0.186 68.932 68.868 -0.202 0.000 0.976 159 T HN 0.214 nan 8.240 nan 0.000 0.547 160 M N 2.708 122.379 119.600 0.117 0.000 2.321 160 M HA 0.300 4.778 4.480 -0.003 0.000 0.315 160 M C 0.606 177.030 176.300 0.206 0.000 1.052 160 M CA -0.909 54.495 55.300 0.173 0.000 0.936 160 M CB 2.187 34.946 32.600 0.264 0.000 1.639 160 M HN 0.721 nan 8.290 nan 0.000 0.433 161 T N -2.144 112.476 114.554 0.110 0.000 2.788 161 T HA 0.185 4.533 4.350 -0.003 0.000 0.287 161 T C 0.869 175.533 174.700 -0.061 0.000 1.007 161 T CA -0.552 61.572 62.100 0.041 0.000 1.005 161 T CB 1.237 70.080 68.868 -0.040 0.000 1.012 161 T HN 0.835 nan 8.240 nan 0.000 0.530 162 E N 0.313 120.267 120.200 -0.410 0.000 2.153 162 E HA -0.136 4.212 4.350 -0.003 0.000 0.194 162 E C 2.129 178.638 176.600 -0.152 0.000 0.988 162 E CA 1.164 57.332 56.400 -0.387 0.000 0.811 162 E CB -0.225 29.077 29.700 -0.663 0.000 0.746 162 E HN 0.685 nan 8.360 nan 0.000 0.466 163 S N 0.312 115.916 115.700 -0.161 0.000 2.356 163 S HA -0.184 4.285 4.470 -0.003 0.000 0.223 163 S C 1.902 176.439 174.600 -0.105 0.000 1.032 163 S CA 1.462 59.596 58.200 -0.111 0.000 1.005 163 S CB -0.203 62.922 63.200 -0.125 0.000 0.867 163 S HN 0.301 nan 8.310 nan 0.000 0.449 164 M N 0.695 120.188 119.600 -0.179 0.000 2.082 164 M HA -0.150 4.329 4.480 -0.003 0.000 0.258 164 M C 2.011 178.046 176.300 -0.442 0.000 1.069 164 M CA 1.649 56.704 55.300 -0.408 0.000 1.102 164 M CB -0.734 31.671 32.600 -0.325 0.000 1.336 164 M HN 0.259 nan 8.290 nan 0.000 0.404 165 I N -1.225 119.297 120.570 -0.080 0.000 2.226 165 I HA -0.334 3.834 4.170 -0.003 0.000 0.245 165 I C 2.677 178.825 176.117 0.051 0.000 1.100 165 I CA 1.250 62.608 61.300 0.095 0.000 1.374 165 I CB -0.764 37.293 38.000 0.096 0.000 1.057 165 I HN 0.394 nan 8.210 nan 0.000 0.413 166 H N 1.401 120.459 119.070 -0.020 0.000 2.289 166 H HA -0.225 4.330 4.556 -0.002 0.000 0.296 166 H C 1.634 176.992 175.328 0.051 0.000 1.091 166 H CA 2.263 58.367 56.048 0.093 0.000 1.274 166 H CB -0.016 29.787 29.762 0.068 0.000 1.364 166 H HN 0.304 nan 8.280 nan 0.000 0.490 167 D N -0.121 120.319 120.400 0.067 0.000 2.182 167 D HA -0.158 4.480 4.640 -0.003 0.000 0.201 167 D C 2.002 178.333 176.300 0.052 0.000 0.986 167 D CA 0.909 54.917 54.000 0.014 0.000 0.847 167 D CB -0.408 40.338 40.800 -0.090 0.000 0.942 167 D HN 0.462 nan 8.370 nan 0.000 0.467 168 Y N 0.105 120.413 120.300 0.014 0.000 2.337 168 Y HA 0.117 4.666 4.550 -0.002 0.000 0.293 168 Y C 2.385 178.252 175.900 -0.056 0.000 1.123 168 Y CA 0.325 58.441 58.100 0.026 0.000 1.201 168 Y CB -0.463 38.082 38.460 0.143 0.000 1.011 168 Y HN -0.037 nan 8.280 nan 0.000 0.545 169 M N -0.692 118.849 119.600 -0.098 0.000 2.288 169 M HA -0.151 4.327 4.480 -0.003 0.000 0.266 169 M C 1.608 177.617 176.300 -0.485 0.000 1.072 169 M CA 0.927 55.921 55.300 -0.511 0.000 1.132 169 M CB -0.275 31.540 32.600 -1.308 0.000 1.386 169 M HN 0.094 nan 8.290 nan 0.000 0.432 170 N N 0.903 119.436 118.700 -0.279 0.000 2.289 170 N HA -0.115 4.623 4.740 -0.003 0.000 0.184 170 N C 1.563 177.091 175.510 0.031 0.000 1.016 170 N CA 0.986 54.036 53.050 -0.000 0.000 0.872 170 N CB -0.214 38.314 38.487 0.068 0.000 0.973 170 N HN 0.213 nan 8.380 nan 0.000 0.433 171 L N 1.227 122.471 121.223 0.035 0.000 2.156 171 L HA 0.059 4.397 4.340 -0.003 0.000 0.208 171 L C 1.728 178.618 176.870 0.032 0.000 1.095 171 L CA 1.238 56.111 54.840 0.056 0.000 0.770 171 L CB -0.256 41.860 42.059 0.095 0.000 0.914 171 L HN 0.216 nan 8.230 nan 0.000 0.439 172 I N -2.952 117.625 120.570 0.012 0.000 4.018 172 I HA 0.152 4.320 4.170 -0.003 0.000 0.337 172 I C 0.707 176.835 176.117 0.018 0.000 1.327 172 I CA -0.498 60.811 61.300 0.014 0.000 1.100 172 I CB -0.448 37.562 38.000 0.016 0.000 1.025 172 I HN 0.075 nan 8.210 nan 0.000 0.396 173 K N 2.204 122.616 120.400 0.020 0.000 2.382 173 K HA 0.327 4.645 4.320 -0.003 0.000 0.275 173 K C -1.788 174.846 176.600 0.057 0.000 1.009 173 K CA -0.934 55.387 56.287 0.057 0.000 0.970 173 K CB 0.266 32.843 32.500 0.128 0.000 0.934 173 K HN -0.175 nan 8.250 nan 0.000 0.479 174 P HA -0.178 nan 4.420 nan 0.000 0.215 174 P C 0.658 177.983 177.300 0.042 0.000 1.157 174 P CA 1.485 64.610 63.100 0.041 0.000 0.874 174 P CB -0.310 31.411 31.700 0.035 0.000 0.790 175 G N 0.000 108.830 108.800 0.051 0.000 5.446 175 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 175 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 175 G CA 0.000 45.128 45.100 0.046 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925