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 2wfq_1_A DATA FIRST_RESID 40 DATA SEQUENCE LVPLLYKQFV PGVPERTLGA SGPAEGRVAR GSERFRDLVP NYNPDIIFKD DATA SEQUENCE EENSGADRLM TERCKERVNA LAIAVMNMWP GVRLRVTEGW DEDGHHAQDS DATA SEQUENCE LHYEGRALDI TTSDRDRNKY GLLARLAVEA GFDWVYYESR NHVHVSVKAD DATA SEQUENCE NSLAVKLEHH HHHH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 40 L C 0.000 176.873 176.870 0.005 0.000 1.165 40 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 40 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 41 V N 5.394 125.317 119.914 0.014 0.000 2.350 41 V HA 0.561 4.647 4.120 -0.057 0.000 0.276 41 V C -2.028 174.089 176.094 0.039 0.000 1.028 41 V CA -1.751 60.565 62.300 0.026 0.000 0.860 41 V CB 1.741 33.578 31.823 0.023 0.000 0.990 41 V HN 0.477 nan 8.190 nan 0.000 0.453 42 P HA 0.143 nan 4.420 nan 0.000 0.267 42 P C -0.523 176.829 177.300 0.087 0.000 1.200 42 P CA -0.237 62.906 63.100 0.071 0.000 0.772 42 P CB 0.373 32.128 31.700 0.092 0.000 0.855 43 L N 2.399 123.679 121.223 0.096 0.000 2.483 43 L HA 0.018 4.324 4.340 -0.057 0.000 0.276 43 L C 0.701 177.725 176.870 0.258 0.000 1.213 43 L CA 0.608 55.536 54.840 0.147 0.000 0.843 43 L CB -0.474 41.681 42.059 0.159 0.000 1.107 43 L HN 0.251 nan 8.230 nan 0.000 0.487 44 L N 2.309 123.652 121.223 0.200 0.000 2.453 44 L HA 0.139 4.445 4.340 -0.057 0.000 0.261 44 L C -0.172 176.832 176.870 0.223 0.000 1.179 44 L CA -0.649 54.307 54.840 0.194 0.000 0.813 44 L CB 0.072 42.183 42.059 0.087 0.000 1.110 44 L HN 0.393 nan 8.230 nan 0.000 0.466 45 Y N 3.663 123.886 120.300 -0.129 0.000 2.810 45 Y HA -0.127 4.387 4.550 -0.060 0.000 0.332 45 Y C 0.710 176.460 175.900 -0.250 0.000 1.243 45 Y CA -0.213 57.549 58.100 -0.563 0.000 1.537 45 Y CB 0.070 38.236 38.460 -0.489 0.000 1.265 45 Y HN 0.530 nan 8.280 nan 0.000 0.572 46 K N 1.732 121.793 120.400 -0.564 0.000 3.500 46 K HA -0.316 3.970 4.320 -0.057 0.000 0.313 46 K C -0.009 176.685 176.600 0.157 0.000 1.338 46 K CA 1.246 57.381 56.287 -0.254 0.000 0.963 46 K CB -1.637 30.640 32.500 -0.371 0.000 1.267 46 K HN 0.923 nan 8.250 nan 0.000 0.448 47 Q N 0.320 120.186 119.800 0.111 0.000 2.327 47 Q HA 0.420 4.725 4.340 -0.057 0.000 0.254 47 Q C -0.361 175.744 176.000 0.175 0.000 0.952 47 Q CA -0.450 55.380 55.803 0.045 0.000 0.884 47 Q CB 0.465 29.214 28.738 0.019 0.000 1.224 47 Q HN 0.175 nan 8.270 nan 0.000 0.422 48 F N 0.804 120.738 119.950 -0.027 0.000 2.532 48 F HA 0.771 5.262 4.527 -0.059 0.000 0.321 48 F C -1.365 174.328 175.800 -0.179 0.000 1.089 48 F CA -1.186 56.651 58.000 -0.272 0.000 0.926 48 F CB 1.275 39.900 39.000 -0.626 0.000 1.168 48 F HN 0.141 nan 8.300 nan 0.000 0.459 49 V N 3.313 123.164 119.914 -0.105 0.000 2.569 49 V HA 0.461 4.547 4.120 -0.057 0.000 0.301 49 V C -2.205 173.948 176.094 0.098 0.000 1.044 49 V CA -1.866 60.437 62.300 0.004 0.000 0.874 49 V CB 2.148 33.971 31.823 -0.000 0.000 1.002 49 V HN 0.709 nan 8.190 nan 0.000 0.424 50 P HA 0.113 nan 4.420 nan 0.000 0.271 50 P C 0.639 178.125 177.300 0.311 0.000 1.233 50 P CA 0.008 63.234 63.100 0.210 0.000 0.789 50 P CB 0.857 32.681 31.700 0.205 0.000 0.951 51 G N 0.229 109.126 108.800 0.161 0.000 3.392 51 G HA2 0.377 4.303 3.960 -0.057 0.000 0.247 51 G HA3 0.377 4.303 3.960 -0.057 0.000 0.247 51 G C 0.145 175.253 174.900 0.346 0.000 1.161 51 G CA -0.190 44.964 45.100 0.090 0.000 1.739 51 G HN 0.501 nan 8.290 nan 0.000 0.619 52 V N -3.862 116.383 119.914 0.552 0.000 3.078 52 V HA 0.747 4.833 4.120 -0.057 0.000 0.311 52 V C -2.840 173.420 176.094 0.276 0.000 1.138 52 V CA -3.207 59.309 62.300 0.360 0.000 1.007 52 V CB 2.355 34.280 31.823 0.169 0.000 1.045 52 V HN -0.045 nan 8.190 nan 0.000 0.432 53 P HA 0.146 nan 4.420 nan 0.000 0.267 53 P C 0.825 177.699 177.300 -0.709 0.000 1.200 53 P CA 0.245 63.109 63.100 -0.393 0.000 0.772 53 P CB 0.633 32.150 31.700 -0.305 0.000 0.855 54 E N 2.360 121.687 120.200 -1.455 0.000 2.086 54 E HA -0.272 4.044 4.350 -0.057 0.000 0.200 54 E C 1.269 177.394 176.600 -0.792 0.000 1.012 54 E CA 1.439 56.729 56.400 -1.849 0.000 0.812 54 E CB -0.000 28.600 29.700 -1.833 0.000 0.743 54 E HN 0.294 nan 8.360 nan 0.000 0.453 55 R N 0.417 120.592 120.500 -0.542 0.000 2.310 55 R HA 0.029 4.335 4.340 -0.057 0.000 0.202 55 R C 0.482 176.654 176.300 -0.213 0.000 0.933 55 R CA 0.619 56.537 56.100 -0.303 0.000 1.054 55 R CB 0.159 30.317 30.300 -0.236 0.000 0.985 55 R HN 0.230 nan 8.270 nan 0.000 0.489 56 T N -2.429 111.991 114.554 -0.223 0.000 2.868 56 T HA 0.128 4.443 4.350 -0.057 0.000 0.292 56 T C 1.457 176.097 174.700 -0.100 0.000 1.028 56 T CA -0.547 61.474 62.100 -0.132 0.000 1.059 56 T CB 1.145 69.953 68.868 -0.101 0.000 0.991 56 T HN -0.016 nan 8.240 nan 0.000 0.531 57 L N 1.688 122.872 121.223 -0.065 0.000 2.187 57 L HA 0.048 4.354 4.340 -0.057 0.000 0.213 57 L C 2.869 179.717 176.870 -0.036 0.000 1.100 57 L CA 1.437 56.247 54.840 -0.050 0.000 0.765 57 L CB -0.889 41.143 42.059 -0.044 0.000 0.904 57 L HN 1.016 nan 8.230 nan 0.000 0.437 58 G N -0.921 107.867 108.800 -0.021 0.000 2.534 58 G HA2 0.090 4.016 3.960 -0.057 0.000 0.217 58 G HA3 0.090 4.016 3.960 -0.057 0.000 0.217 58 G C 1.048 175.980 174.900 0.052 0.000 1.128 58 G CA 0.766 45.873 45.100 0.011 0.000 0.784 58 G HN 0.466 nan 8.290 nan 0.000 0.542 59 A N -0.006 122.832 122.820 0.030 0.000 3.388 59 A HA 0.622 4.907 4.320 -0.057 0.000 0.200 59 A C 1.944 179.549 177.584 0.036 0.000 1.866 59 A CA 0.837 52.922 52.037 0.080 0.000 1.898 59 A CB -0.360 18.619 19.000 -0.035 0.000 1.383 59 A HN 0.073 nan 8.150 nan 0.000 0.410 60 S N -0.462 115.214 115.700 -0.039 0.000 2.558 60 S HA 0.426 4.862 4.470 -0.057 0.000 0.217 60 S C 0.892 175.464 174.600 -0.048 0.000 0.975 60 S CA 0.763 58.957 58.200 -0.010 0.000 0.912 60 S CB -0.473 62.732 63.200 0.008 0.000 0.776 60 S HN 1.908 nan 8.310 nan 0.000 0.526 61 G N 2.498 111.246 108.800 -0.085 0.000 2.860 61 G HA2 -0.170 3.755 3.960 -0.057 0.000 0.553 61 G HA3 -0.170 3.755 3.960 -0.057 0.000 0.553 61 G C -3.247 171.603 174.900 -0.082 0.000 1.439 61 G CA -1.196 43.861 45.100 -0.073 0.000 0.879 61 G HN 0.154 nan 8.290 nan 0.000 0.545 62 P HA 0.421 nan 4.420 nan 0.000 0.267 62 P C 0.485 177.761 177.300 -0.041 0.000 1.200 62 P CA 0.781 63.845 63.100 -0.060 0.000 0.772 62 P CB 0.387 32.063 31.700 -0.040 0.000 0.855 63 A N 3.097 125.893 122.820 -0.041 0.000 2.546 63 A HA -0.029 4.257 4.320 -0.057 0.000 0.243 63 A C 1.071 178.663 177.584 0.013 0.000 1.063 63 A CA 0.288 52.320 52.037 -0.008 0.000 0.757 63 A CB -0.432 18.566 19.000 -0.003 0.000 0.991 63 A HN 0.591 nan 8.150 nan 0.000 0.503 64 E N 1.453 121.672 120.200 0.033 0.000 2.474 64 E HA 0.361 4.676 4.350 -0.057 0.000 0.195 64 E C 0.716 177.349 176.600 0.055 0.000 1.039 64 E CA 0.514 56.936 56.400 0.037 0.000 0.881 64 E CB 0.256 29.978 29.700 0.037 0.000 0.970 64 E HN 1.200 nan 8.360 nan 0.000 0.486 65 G N 2.260 111.106 108.800 0.077 0.000 2.528 65 G HA2 -0.150 3.775 3.960 -0.057 0.000 0.681 65 G HA3 -0.150 3.775 3.960 -0.057 0.000 0.681 65 G C -0.780 174.207 174.900 0.145 0.000 1.340 65 G CA -0.865 44.294 45.100 0.097 0.000 0.855 65 G HN 0.169 nan 8.290 nan 0.000 0.649 66 R N 0.246 120.843 120.500 0.162 0.000 2.522 66 R HA 0.411 4.717 4.340 -0.057 0.000 0.284 66 R C -0.173 176.253 176.300 0.211 0.000 1.032 66 R CA -0.214 56.010 56.100 0.206 0.000 1.049 66 R CB 0.582 30.943 30.300 0.101 0.000 0.956 66 R HN 0.559 nan 8.270 nan 0.000 0.422 67 V N 4.671 124.784 119.914 0.330 0.000 2.350 67 V HA 0.515 4.600 4.120 -0.057 0.000 0.276 67 V C 0.347 176.732 176.094 0.485 0.000 1.028 67 V CA -0.330 62.184 62.300 0.358 0.000 0.860 67 V CB 0.825 32.860 31.823 0.353 0.000 0.990 67 V HN 0.983 nan 8.190 nan 0.000 0.453 68 A N 5.585 128.579 122.820 0.290 0.000 2.294 68 A HA 0.715 5.001 4.320 -0.057 0.000 0.330 68 A C 0.257 177.826 177.584 -0.025 0.000 1.133 68 A CA -0.855 51.310 52.037 0.213 0.000 0.836 68 A CB 0.685 19.732 19.000 0.078 0.000 1.190 68 A HN 0.804 nan 8.150 nan 0.000 0.492 69 R N 0.004 120.367 120.500 -0.229 0.000 2.585 69 R HA 0.328 4.634 4.340 -0.057 0.000 0.275 69 R C 1.241 177.291 176.300 -0.415 0.000 1.018 69 R CA 1.412 57.032 56.100 -0.800 0.000 1.072 69 R CB 0.117 30.116 30.300 -0.502 0.000 0.953 69 R HN 1.572 nan 8.270 nan 0.000 0.419 70 G N 1.354 109.914 108.800 -0.400 0.000 2.199 70 G HA2 -0.339 3.586 3.960 -0.057 0.000 0.254 70 G HA3 -0.339 3.586 3.960 -0.057 0.000 0.254 70 G C 0.213 175.103 174.900 -0.017 0.000 0.982 70 G CA 0.391 45.422 45.100 -0.116 0.000 0.632 70 G HN 0.732 nan 8.290 nan 0.000 0.529 71 S N -0.392 115.315 115.700 0.011 0.000 2.645 71 S HA 0.622 5.058 4.470 -0.057 0.000 0.266 71 S C 1.035 175.698 174.600 0.105 0.000 1.258 71 S CA 0.641 58.880 58.200 0.065 0.000 0.990 71 S CB 2.037 65.290 63.200 0.087 0.000 0.967 71 S HN 0.200 nan 8.310 nan 0.000 0.556 72 E N 0.574 120.819 120.200 0.075 0.000 2.106 72 E HA -0.033 4.283 4.350 -0.057 0.000 0.192 72 E C 2.147 178.785 176.600 0.064 0.000 0.984 72 E CA 1.229 57.666 56.400 0.062 0.000 0.806 72 E CB -0.068 29.656 29.700 0.040 0.000 0.750 72 E HN 0.636 nan 8.360 nan 0.000 0.458 73 R N -0.808 119.738 120.500 0.077 0.000 2.189 73 R HA -0.075 4.231 4.340 -0.057 0.000 0.218 73 R C 2.066 178.395 176.300 0.048 0.000 1.074 73 R CA 0.766 56.901 56.100 0.058 0.000 0.991 73 R CB -0.341 30.003 30.300 0.074 0.000 0.883 73 R HN 0.247 nan 8.270 nan 0.000 0.457 74 F N 2.159 122.068 119.950 -0.069 0.000 2.216 74 F HA -0.114 4.379 4.527 -0.056 0.000 0.300 74 F C 2.191 177.903 175.800 -0.148 0.000 1.085 74 F CA 1.263 59.170 58.000 -0.155 0.000 1.326 74 F CB 0.030 38.942 39.000 -0.148 0.000 1.027 74 F HN -0.184 nan 8.300 nan 0.000 0.497 75 R N 0.125 120.603 120.500 -0.036 0.000 2.127 75 R HA -0.165 4.140 4.340 -0.057 0.000 0.238 75 R C 1.333 177.527 176.300 -0.177 0.000 1.134 75 R CA 1.540 57.579 56.100 -0.101 0.000 0.975 75 R CB -0.592 29.700 30.300 -0.014 0.000 0.865 75 R HN 0.343 nan 8.270 nan 0.000 0.447 76 D N 0.386 120.691 120.400 -0.159 0.000 2.347 76 D HA 0.035 4.641 4.640 -0.057 0.000 0.213 76 D C 0.551 176.729 176.300 -0.203 0.000 0.985 76 D CA 0.427 54.343 54.000 -0.139 0.000 0.879 76 D CB 0.133 40.885 40.800 -0.080 0.000 0.919 76 D HN 0.125 nan 8.370 nan 0.000 0.526 77 L N 1.229 122.245 121.223 -0.345 0.000 2.410 77 L HA 0.187 4.493 4.340 -0.057 0.000 0.273 77 L C -0.019 176.616 176.870 -0.391 0.000 1.152 77 L CA -0.243 54.350 54.840 -0.412 0.000 0.855 77 L CB 1.153 42.806 42.059 -0.677 0.000 1.129 77 L HN -0.305 nan 8.230 nan 0.000 0.463 78 V N 4.208 123.960 119.914 -0.270 0.000 2.540 78 V HA 0.364 4.450 4.120 -0.057 0.000 0.302 78 V C -2.127 173.832 176.094 -0.225 0.000 1.035 78 V CA -1.767 60.406 62.300 -0.212 0.000 0.873 78 V CB 1.891 33.638 31.823 -0.128 0.000 0.992 78 V HN 0.623 nan 8.190 nan 0.000 0.428 79 P HA 0.125 nan 4.420 nan 0.000 0.276 79 P C -0.815 176.213 177.300 -0.453 0.000 1.235 79 P CA -0.158 62.705 63.100 -0.395 0.000 0.772 79 P CB 0.625 32.091 31.700 -0.391 0.000 0.871 80 N N 2.823 121.217 118.700 -0.511 0.000 2.426 80 N HA 0.111 4.816 4.740 -0.057 0.000 0.257 80 N C -0.739 174.477 175.510 -0.490 0.000 1.002 80 N CA -0.291 52.572 53.050 -0.312 0.000 0.942 80 N CB 0.071 38.523 38.487 -0.058 0.000 1.112 80 N HN 0.258 nan 8.380 nan 0.000 0.499 81 Y N 1.242 121.524 120.300 -0.029 0.000 2.720 81 Y HA 0.241 4.756 4.550 -0.058 0.000 0.277 81 Y C 0.741 176.695 175.900 0.090 0.000 1.144 81 Y CA -0.803 57.296 58.100 -0.001 0.000 1.221 81 Y CB -0.329 38.119 38.460 -0.020 0.000 1.163 81 Y HN 0.474 nan 8.280 nan 0.000 0.537 82 N N 3.267 122.107 118.700 0.234 0.000 2.365 82 N HA -0.065 4.641 4.740 -0.057 0.000 0.265 82 N C -1.732 173.903 175.510 0.208 0.000 1.288 82 N CA -0.740 52.429 53.050 0.198 0.000 0.869 82 N CB 1.074 39.672 38.487 0.184 0.000 1.071 82 N HN 0.108 nan 8.380 nan 0.000 0.480 83 P HA 0.037 nan 4.420 nan 0.000 0.237 83 P C -0.143 177.221 177.300 0.106 0.000 1.178 83 P CA 0.620 63.800 63.100 0.133 0.000 0.766 83 P CB 0.412 32.170 31.700 0.097 0.000 0.876 84 D N -0.269 120.187 120.400 0.093 0.000 2.340 84 D HA 0.131 4.737 4.640 -0.057 0.000 0.220 84 D C 0.731 177.056 176.300 0.041 0.000 1.039 84 D CA 0.383 54.422 54.000 0.065 0.000 0.866 84 D CB 0.276 41.109 40.800 0.056 0.000 0.913 84 D HN 0.296 nan 8.370 nan 0.000 0.523 85 I N 1.233 121.831 120.570 0.047 0.000 2.474 85 I HA 0.207 4.343 4.170 -0.057 0.000 0.294 85 I C -0.189 175.868 176.117 -0.100 0.000 1.005 85 I CA -0.867 60.375 61.300 -0.097 0.000 1.113 85 I CB 2.511 40.367 38.000 -0.240 0.000 1.289 85 I HN -0.335 nan 8.210 nan 0.000 0.436 86 I N 5.715 126.175 120.570 -0.183 0.000 2.315 86 I HA 0.272 4.408 4.170 -0.057 0.000 0.291 86 I C -0.565 175.411 176.117 -0.235 0.000 1.006 86 I CA -0.151 61.097 61.300 -0.086 0.000 1.265 86 I CB 0.498 38.471 38.000 -0.045 0.000 1.387 86 I HN 0.335 nan 8.210 nan 0.000 0.475 87 F N 5.674 125.644 119.950 0.034 0.000 2.411 87 F HA 0.316 4.810 4.527 -0.054 0.000 0.352 87 F C 1.527 177.347 175.800 0.033 0.000 1.123 87 F CA -0.517 57.501 58.000 0.030 0.000 1.044 87 F CB 1.480 40.498 39.000 0.031 0.000 1.135 87 F HN 0.467 nan 8.300 nan 0.000 0.461 88 K N 1.386 121.880 120.400 0.157 0.000 2.032 88 K HA -0.249 4.037 4.320 -0.057 0.000 0.209 88 K C 0.269 176.945 176.600 0.127 0.000 1.048 88 K CA 1.837 58.189 56.287 0.107 0.000 0.927 88 K CB -0.114 32.424 32.500 0.065 0.000 0.712 88 K HN 0.748 nan 8.250 nan 0.000 0.441 89 D N 0.782 121.277 120.400 0.159 0.000 2.735 89 D HA -0.156 4.450 4.640 -0.057 0.000 0.235 89 D C 0.449 176.803 176.300 0.089 0.000 1.175 89 D CA 1.176 55.254 54.000 0.130 0.000 0.683 89 D CB -0.785 40.090 40.800 0.126 0.000 1.008 89 D HN 0.658 nan 8.370 nan 0.000 0.416 90 E N -0.303 119.940 120.200 0.072 0.000 2.118 90 E HA -0.218 4.098 4.350 -0.057 0.000 0.195 90 E C 1.274 177.900 176.600 0.043 0.000 0.992 90 E CA 1.140 57.567 56.400 0.045 0.000 0.804 90 E CB -0.084 29.630 29.700 0.023 0.000 0.741 90 E HN 0.365 nan 8.360 nan 0.000 0.458 91 E N 0.772 121.004 120.200 0.054 0.000 2.481 91 E HA -0.024 4.291 4.350 -0.057 0.000 0.195 91 E C -0.100 176.535 176.600 0.059 0.000 1.047 91 E CA 0.121 56.553 56.400 0.052 0.000 0.867 91 E CB -0.241 29.494 29.700 0.060 0.000 0.858 91 E HN 0.315 nan 8.360 nan 0.000 0.513 92 N N 0.829 119.569 118.700 0.066 0.000 2.727 92 N HA -0.171 4.535 4.740 -0.057 0.000 0.249 92 N C 0.449 176.004 175.510 0.074 0.000 1.048 92 N CA 1.093 54.183 53.050 0.066 0.000 0.714 92 N CB -1.413 37.106 38.487 0.053 0.000 0.959 92 N HN 0.286 nan 8.380 nan 0.000 0.544 93 S N -2.965 112.790 115.700 0.092 0.000 2.604 93 S HA 0.404 4.840 4.470 -0.057 0.000 0.235 93 S C 1.408 176.086 174.600 0.129 0.000 1.043 93 S CA 0.891 59.158 58.200 0.113 0.000 0.997 93 S CB 1.195 64.474 63.200 0.133 0.000 0.956 93 S HN 0.868 nan 8.310 nan 0.000 0.535 94 G N 1.443 110.305 108.800 0.104 0.000 2.184 94 G HA2 -0.302 3.623 3.960 -0.057 0.000 0.264 94 G HA3 -0.302 3.623 3.960 -0.057 0.000 0.264 94 G C 1.178 176.136 174.900 0.097 0.000 0.975 94 G CA 0.410 45.548 45.100 0.063 0.000 0.642 94 G HN 1.283 nan 8.290 nan 0.000 0.536 95 A N 0.503 123.455 122.820 0.220 0.000 1.917 95 A HA -0.060 4.226 4.320 -0.057 0.000 0.219 95 A C 1.975 179.759 177.584 0.332 0.000 1.182 95 A CA 2.437 54.724 52.037 0.417 0.000 0.633 95 A CB -0.444 18.800 19.000 0.407 0.000 0.819 95 A HN 0.420 nan 8.150 nan 0.000 0.448 96 D N -0.825 119.703 120.400 0.213 0.000 2.264 96 D HA -0.071 4.535 4.640 -0.057 0.000 0.208 96 D C 2.001 178.390 176.300 0.148 0.000 0.966 96 D CA 0.749 54.894 54.000 0.241 0.000 0.864 96 D CB -0.274 40.700 40.800 0.290 0.000 0.933 96 D HN 0.504 nan 8.370 nan 0.000 0.499 97 R N -0.282 120.104 120.500 -0.190 0.000 2.236 97 R HA 0.140 4.445 4.340 -0.057 0.000 0.208 97 R C 0.540 176.681 176.300 -0.265 0.000 1.036 97 R CA 0.038 55.801 56.100 -0.561 0.000 1.001 97 R CB 0.224 29.969 30.300 -0.925 0.000 0.896 97 R HN 0.115 nan 8.270 nan 0.000 0.464 98 L N 2.813 123.974 121.223 -0.104 0.000 2.315 98 L HA 0.296 4.601 4.340 -0.057 0.000 0.283 98 L C 0.086 176.915 176.870 -0.069 0.000 1.089 98 L CA 0.019 54.762 54.840 -0.161 0.000 0.833 98 L CB 0.753 42.655 42.059 -0.262 0.000 1.170 98 L HN 0.090 nan 8.230 nan 0.000 0.442 99 M N 1.179 120.714 119.600 -0.109 0.000 2.644 99 M HA 0.527 4.973 4.480 -0.057 0.000 0.273 99 M C -0.311 175.949 176.300 -0.067 0.000 1.253 99 M CA -0.873 54.411 55.300 -0.028 0.000 0.852 99 M CB 1.980 34.609 32.600 0.050 0.000 1.708 99 M HN 0.361 nan 8.290 nan 0.000 0.471 100 T N -1.997 112.541 114.554 -0.026 0.000 2.766 100 T HA 0.247 4.563 4.350 -0.057 0.000 0.295 100 T C 0.817 175.498 174.700 -0.031 0.000 1.024 100 T CA -0.308 61.770 62.100 -0.038 0.000 1.018 100 T CB 0.817 69.679 68.868 -0.010 0.000 1.002 100 T HN 0.713 nan 8.240 nan 0.000 0.532 101 E N 0.314 120.491 120.200 -0.037 0.000 2.118 101 E HA -0.163 4.152 4.350 -0.057 0.000 0.195 101 E C 2.191 178.772 176.600 -0.031 0.000 0.992 101 E CA 1.121 57.501 56.400 -0.033 0.000 0.804 101 E CB -0.250 29.431 29.700 -0.031 0.000 0.741 101 E HN 0.716 nan 8.360 nan 0.000 0.458 102 R N 0.238 120.721 120.500 -0.029 0.000 2.092 102 R HA -0.092 4.214 4.340 -0.057 0.000 0.231 102 R C 2.544 178.798 176.300 -0.076 0.000 1.119 102 R CA 1.367 57.440 56.100 -0.045 0.000 0.970 102 R CB -0.482 29.803 30.300 -0.026 0.000 0.864 102 R HN 0.207 nan 8.270 nan 0.000 0.440 103 C N 1.036 120.324 119.300 -0.020 0.000 2.446 103 C HA -0.056 4.370 4.460 -0.057 0.000 0.277 103 C C 2.699 177.700 174.990 0.019 0.000 1.275 103 C CA 1.059 60.098 59.018 0.035 0.000 1.727 103 C CB -0.768 27.044 27.740 0.121 0.000 2.010 103 C HN 0.533 nan 8.230 nan 0.000 0.486 104 K N 0.289 120.695 120.400 0.011 0.000 2.032 104 K HA -0.192 4.094 4.320 -0.057 0.000 0.209 104 K C 1.994 178.587 176.600 -0.011 0.000 1.048 104 K CA 1.842 58.141 56.287 0.019 0.000 0.927 104 K CB -0.331 32.169 32.500 0.000 0.000 0.712 104 K HN 0.476 nan 8.250 nan 0.000 0.441 105 E N 0.572 120.739 120.200 -0.054 0.000 2.077 105 E HA -0.178 4.138 4.350 -0.057 0.000 0.193 105 E C 2.224 178.751 176.600 -0.123 0.000 0.989 105 E CA 1.278 57.634 56.400 -0.072 0.000 0.800 105 E CB -0.077 29.576 29.700 -0.078 0.000 0.746 105 E HN 0.353 nan 8.360 nan 0.000 0.452 106 R N 0.117 120.464 120.500 -0.256 0.000 2.075 106 R HA -0.006 4.299 4.340 -0.057 0.000 0.226 106 R C 2.469 178.642 176.300 -0.212 0.000 1.114 106 R CA 0.644 56.457 56.100 -0.478 0.000 0.972 106 R CB -0.424 29.134 30.300 -1.236 0.000 0.869 106 R HN -0.008 nan 8.270 nan 0.000 0.437 107 V N 1.683 121.622 119.914 0.040 0.000 2.515 107 V HA -0.200 3.885 4.120 -0.057 0.000 0.250 107 V C 1.243 177.416 176.094 0.132 0.000 1.058 107 V CA 1.712 64.179 62.300 0.278 0.000 1.064 107 V CB -0.329 31.677 31.823 0.305 0.000 0.675 107 V HN 0.330 nan 8.190 nan 0.000 0.461 108 N N 0.878 119.621 118.700 0.071 0.000 2.142 108 N HA -0.065 4.640 4.740 -0.057 0.000 0.186 108 N C 1.827 177.360 175.510 0.037 0.000 1.023 108 N CA 1.642 54.724 53.050 0.053 0.000 0.852 108 N CB -0.563 37.946 38.487 0.037 0.000 0.998 108 N HN 0.547 nan 8.380 nan 0.000 0.424 109 A N 0.720 123.549 122.820 0.014 0.000 1.930 109 A HA -0.051 4.235 4.320 -0.057 0.000 0.217 109 A C 2.177 179.784 177.584 0.038 0.000 1.175 109 A CA 0.849 52.891 52.037 0.008 0.000 0.627 109 A CB -0.636 18.349 19.000 -0.026 0.000 0.815 109 A HN 0.230 nan 8.150 nan 0.000 0.443 110 L N -0.233 121.039 121.223 0.082 0.000 2.093 110 L HA -0.015 4.291 4.340 -0.057 0.000 0.208 110 L C 2.620 179.539 176.870 0.082 0.000 1.085 110 L CA 1.957 56.866 54.840 0.115 0.000 0.755 110 L CB -0.771 41.422 42.059 0.223 0.000 0.904 110 L HN 0.340 nan 8.230 nan 0.000 0.435 111 A N -0.168 122.694 122.820 0.070 0.000 1.908 111 A HA -0.187 4.098 4.320 -0.057 0.000 0.218 111 A C 2.155 179.769 177.584 0.049 0.000 1.181 111 A CA 1.990 54.059 52.037 0.053 0.000 0.627 111 A CB -0.732 18.296 19.000 0.046 0.000 0.818 111 A HN 0.421 nan 8.150 nan 0.000 0.445 112 I N -0.104 120.489 120.570 0.039 0.000 2.252 112 I HA -0.222 3.913 4.170 -0.057 0.000 0.245 112 I C 2.942 179.068 176.117 0.015 0.000 1.102 112 I CA 1.458 62.774 61.300 0.026 0.000 1.385 112 I CB -1.632 36.377 38.000 0.015 0.000 1.064 112 I HN 0.368 nan 8.210 nan 0.000 0.414 113 A N 0.602 123.429 122.820 0.012 0.000 1.933 113 A HA -0.130 4.155 4.320 -0.057 0.000 0.218 113 A C 2.553 180.116 177.584 -0.034 0.000 1.175 113 A CA 1.638 53.662 52.037 -0.020 0.000 0.628 113 A CB -0.885 18.107 19.000 -0.014 0.000 0.814 113 A HN 0.248 nan 8.150 nan 0.000 0.444 114 V N -0.096 119.846 119.914 0.046 0.000 2.307 114 V HA -0.319 3.766 4.120 -0.057 0.000 0.245 114 V C 2.629 178.820 176.094 0.161 0.000 1.045 114 V CA 2.274 64.669 62.300 0.157 0.000 1.024 114 V CB -0.721 31.241 31.823 0.232 0.000 0.651 114 V HN 0.592 nan 8.190 nan 0.000 0.449 115 M N 0.159 119.820 119.600 0.101 0.000 2.149 115 M HA -0.184 4.261 4.480 -0.057 0.000 0.261 115 M C 1.990 178.315 176.300 0.042 0.000 1.064 115 M CA 1.738 57.089 55.300 0.086 0.000 1.102 115 M CB -0.566 32.068 32.600 0.057 0.000 1.369 115 M HN 0.363 nan 8.290 nan 0.000 0.408 116 N N -0.018 118.672 118.700 -0.016 0.000 2.300 116 N HA -0.070 4.636 4.740 -0.057 0.000 0.179 116 N C 1.534 176.963 175.510 -0.136 0.000 1.016 116 N CA 1.046 54.061 53.050 -0.058 0.000 0.876 116 N CB -0.248 38.200 38.487 -0.064 0.000 0.979 116 N HN 0.231 nan 8.380 nan 0.000 0.432 117 M N -0.652 118.791 119.600 -0.262 0.000 2.132 117 M HA -0.018 4.427 4.480 -0.057 0.000 0.263 117 M C -0.513 175.439 176.300 -0.580 0.000 1.065 117 M CA 1.158 56.100 55.300 -0.597 0.000 1.122 117 M CB 0.163 32.091 32.600 -1.120 0.000 1.365 117 M HN 0.042 nan 8.290 nan 0.000 0.411 118 W N 2.138 123.441 121.300 0.004 0.000 2.517 118 W HA 0.385 5.050 4.660 0.008 0.000 0.301 118 W C -2.467 174.055 176.519 0.005 0.000 1.002 118 W CA -2.284 55.064 57.345 0.005 0.000 1.415 118 W CB -0.020 29.443 29.460 0.007 0.000 1.275 118 W HN 0.040 nan 8.180 nan 0.000 0.413 119 P HA 0.079 nan 4.420 nan 0.000 0.264 119 P C 1.016 178.383 177.300 0.111 0.000 1.193 119 P CA 1.436 64.602 63.100 0.111 0.000 0.763 119 P CB 1.129 32.871 31.700 0.070 0.000 0.810 120 G N 1.644 110.498 108.800 0.090 0.000 2.258 120 G HA2 -0.206 3.720 3.960 -0.057 0.000 0.233 120 G HA3 -0.206 3.720 3.960 -0.057 0.000 0.233 120 G C -0.039 174.904 174.900 0.072 0.000 1.006 120 G CA 0.004 45.145 45.100 0.069 0.000 0.620 120 G HN 0.556 nan 8.290 nan 0.000 0.511 121 V N 2.161 122.142 119.914 0.111 0.000 2.644 121 V HA 0.731 4.817 4.120 -0.057 0.000 0.295 121 V C 0.719 176.880 176.094 0.112 0.000 1.053 121 V CA -0.405 61.955 62.300 0.099 0.000 0.987 121 V CB 1.471 33.360 31.823 0.110 0.000 1.006 121 V HN 0.448 nan 8.190 nan 0.000 0.472 122 R N 2.015 122.554 120.500 0.065 0.000 2.888 122 R HA 0.578 4.884 4.340 -0.057 0.000 0.266 122 R C -1.255 175.059 176.300 0.022 0.000 1.020 122 R CA -1.182 54.950 56.100 0.053 0.000 0.963 122 R CB 1.961 32.277 30.300 0.026 0.000 1.197 122 R HN 0.499 nan 8.270 nan 0.000 0.481 123 L N 1.517 122.743 121.223 0.006 0.000 2.426 123 L HA 0.238 4.544 4.340 -0.057 0.000 0.271 123 L C -0.122 176.669 176.870 -0.131 0.000 1.169 123 L CA 0.668 55.478 54.840 -0.050 0.000 0.836 123 L CB 0.311 42.342 42.059 -0.047 0.000 1.112 123 L HN 0.509 nan 8.230 nan 0.000 0.465 124 R N 3.576 123.978 120.500 -0.163 0.000 2.513 124 R HA 0.637 4.943 4.340 -0.057 0.000 0.301 124 R C -1.877 174.278 176.300 -0.241 0.000 0.968 124 R CA -0.724 55.256 56.100 -0.201 0.000 0.872 124 R CB 1.578 31.806 30.300 -0.121 0.000 1.177 124 R HN 0.526 nan 8.270 nan 0.000 0.444 125 V N 4.297 124.008 119.914 -0.339 0.000 2.370 125 V HA 0.184 4.270 4.120 -0.057 0.000 0.279 125 V C 1.134 177.178 176.094 -0.082 0.000 1.029 125 V CA -0.201 61.957 62.300 -0.237 0.000 0.870 125 V CB 1.417 33.052 31.823 -0.313 0.000 0.984 125 V HN 1.050 nan 8.190 nan 0.000 0.451 126 T N 0.855 115.379 114.554 -0.051 0.000 3.037 126 T HA 0.226 4.541 4.350 -0.057 0.000 0.251 126 T C 0.360 175.074 174.700 0.024 0.000 1.079 126 T CA 0.179 62.272 62.100 -0.012 0.000 1.067 126 T CB 0.393 69.237 68.868 -0.040 0.000 0.948 126 T HN 0.552 nan 8.240 nan 0.000 0.496 127 E N -0.907 119.319 120.200 0.044 0.000 2.363 127 E HA 0.611 4.927 4.350 -0.057 0.000 0.281 127 E C -0.133 176.591 176.600 0.207 0.000 0.953 127 E CA -0.372 56.086 56.400 0.096 0.000 0.778 127 E CB 1.345 31.042 29.700 -0.005 0.000 1.220 127 E HN 0.147 nan 8.360 nan 0.000 0.431 128 G N 2.142 111.110 108.800 0.280 0.000 3.190 128 G HA2 0.148 4.073 3.960 -0.057 0.000 0.191 128 G HA3 0.148 4.073 3.960 -0.057 0.000 0.191 128 G C -1.173 173.985 174.900 0.429 0.000 1.523 128 G CA -0.449 44.860 45.100 0.348 0.000 0.842 128 G HN 0.476 nan 8.290 nan 0.000 0.782 129 W N 2.595 124.018 121.300 0.205 0.000 2.308 129 W HA 0.540 5.165 4.660 -0.059 0.000 0.324 129 W C -1.026 175.642 176.519 0.248 0.000 1.387 129 W CA -0.327 57.148 57.345 0.217 0.000 1.250 129 W CB 0.879 30.440 29.460 0.168 0.000 1.257 129 W HN 0.235 nan 8.180 nan 0.000 0.554 130 D N 4.961 125.135 120.400 -0.377 0.000 2.454 130 D HA 0.072 4.677 4.640 -0.057 0.000 0.247 130 D C 0.461 176.354 176.300 -0.679 0.000 1.129 130 D CA -0.216 53.604 54.000 -0.300 0.000 0.877 130 D CB 1.125 42.063 40.800 0.229 0.000 1.082 130 D HN 0.659 nan 8.370 nan 0.000 0.537 131 E N 2.329 121.956 120.200 -0.954 0.000 2.371 131 E HA -0.072 4.244 4.350 -0.057 0.000 0.194 131 E C 0.400 176.737 176.600 -0.438 0.000 1.012 131 E CA 0.379 56.341 56.400 -0.730 0.000 0.860 131 E CB 0.502 29.817 29.700 -0.642 0.000 0.811 131 E HN 0.507 nan 8.360 nan 0.000 0.502 132 D N -0.176 120.005 120.400 -0.365 0.000 2.096 132 D HA -0.031 4.574 4.640 -0.057 0.000 0.207 132 D C 1.015 177.007 176.300 -0.514 0.000 0.976 132 D CA 1.590 55.358 54.000 -0.386 0.000 0.875 132 D CB 0.007 40.595 40.800 -0.354 0.000 1.009 132 D HN 0.263 nan 8.370 nan 0.000 0.449 133 G N 0.067 108.552 108.800 -0.525 0.000 2.511 133 G HA2 -0.100 3.825 3.960 -0.057 0.000 0.230 133 G HA3 -0.100 3.825 3.960 -0.057 0.000 0.230 133 G C -0.581 174.177 174.900 -0.236 0.000 1.264 133 G CA -0.597 44.273 45.100 -0.384 0.000 0.866 133 G HN 0.307 nan 8.290 nan 0.000 0.523 134 H N 0.631 119.709 119.070 0.013 0.000 2.550 134 H HA 0.359 4.880 4.556 -0.058 0.000 0.304 134 H C 0.874 175.972 175.328 -0.383 0.000 1.086 134 H CA -0.076 55.862 56.048 -0.183 0.000 1.089 134 H CB 0.378 29.980 29.762 -0.267 0.000 1.528 134 H HN 0.506 nan 8.280 nan 0.000 0.539 135 H N -0.682 118.514 119.070 0.210 0.000 2.960 135 H HA 0.571 5.093 4.556 -0.057 0.000 0.303 135 H C -0.027 175.357 175.328 0.093 0.000 1.412 135 H CA -0.824 55.277 56.048 0.088 0.000 1.227 135 H CB 1.100 30.821 29.762 -0.068 0.000 1.912 135 H HN 0.286 nan 8.280 nan 0.000 0.583 136 A N 0.514 123.428 122.820 0.156 0.000 2.346 136 A HA 0.156 4.442 4.320 -0.057 0.000 0.252 136 A C 0.252 177.890 177.584 0.090 0.000 1.089 136 A CA -0.357 51.733 52.037 0.089 0.000 0.797 136 A CB 0.054 19.076 19.000 0.036 0.000 1.047 136 A HN 0.614 nan 8.150 nan 0.000 0.494 137 Q N -0.119 119.743 119.800 0.103 0.000 2.428 137 Q HA 0.096 4.402 4.340 -0.057 0.000 0.276 137 Q C -0.409 175.626 176.000 0.059 0.000 1.059 137 Q CA 0.396 56.282 55.803 0.137 0.000 0.923 137 Q CB 0.209 28.999 28.738 0.087 0.000 1.283 137 Q HN 0.708 nan 8.270 nan 0.000 0.447 138 D N 0.148 120.611 120.400 0.104 0.000 2.955 138 D HA -0.167 4.438 4.640 -0.057 0.000 0.226 138 D C -0.336 175.902 176.300 -0.104 0.000 1.178 138 D CA 1.220 55.238 54.000 0.030 0.000 0.808 138 D CB -1.026 39.769 40.800 -0.008 0.000 1.099 138 D HN 0.463 nan 8.370 nan 0.000 0.421 139 S N -0.407 115.100 115.700 -0.321 0.000 2.546 139 S HA 0.070 4.506 4.470 -0.057 0.000 0.290 139 S C 1.738 176.127 174.600 -0.351 0.000 1.290 139 S CA -0.390 57.518 58.200 -0.487 0.000 1.069 139 S CB 0.475 63.087 63.200 -0.981 0.000 0.846 139 S HN 0.291 nan 8.310 nan 0.000 0.495 140 L N 4.890 126.000 121.223 -0.189 0.000 2.465 140 L HA -0.025 4.280 4.340 -0.057 0.000 0.224 140 L C 2.057 178.858 176.870 -0.114 0.000 1.145 140 L CA 0.520 55.299 54.840 -0.103 0.000 0.834 140 L CB -0.583 41.439 42.059 -0.063 0.000 0.944 140 L HN 0.791 nan 8.230 nan 0.000 0.451 141 H N -0.671 118.295 119.070 -0.173 0.000 2.456 141 H HA -0.144 4.378 4.556 -0.057 0.000 0.296 141 H C 1.745 177.143 175.328 0.116 0.000 1.079 141 H CA 1.348 57.334 56.048 -0.103 0.000 1.322 141 H CB 0.080 29.620 29.762 -0.370 0.000 1.388 141 H HN 0.344 nan 8.280 nan 0.000 0.538 142 Y N 0.866 121.253 120.300 0.145 0.000 2.616 142 Y HA -0.024 4.493 4.550 -0.056 0.000 0.296 142 Y C 1.410 177.482 175.900 0.288 0.000 1.154 142 Y CA 0.290 58.457 58.100 0.113 0.000 1.325 142 Y CB -0.018 38.488 38.460 0.076 0.000 1.007 142 Y HN 0.337 nan 8.280 nan 0.000 0.542 143 E N -1.614 118.832 120.200 0.410 0.000 2.630 143 E HA 0.293 4.608 4.350 -0.057 0.000 0.218 143 E C 1.317 178.088 176.600 0.284 0.000 0.977 143 E CA 0.352 56.956 56.400 0.340 0.000 1.038 143 E CB 0.667 30.481 29.700 0.189 0.000 1.051 143 E HN 0.313 nan 8.360 nan 0.000 0.487 144 G N 2.504 111.533 108.800 0.381 0.000 2.143 144 G HA2 -0.349 3.577 3.960 -0.057 0.000 0.248 144 G HA3 -0.349 3.577 3.960 -0.057 0.000 0.248 144 G C 0.829 175.799 174.900 0.117 0.000 0.991 144 G CA 0.400 45.632 45.100 0.220 0.000 0.689 144 G HN 0.246 nan 8.290 nan 0.000 0.522 145 R N -0.278 120.275 120.500 0.088 0.000 2.432 145 R HA 0.610 4.915 4.340 -0.057 0.000 0.260 145 R C 0.795 177.081 176.300 -0.024 0.000 0.935 145 R CA 0.747 56.873 56.100 0.044 0.000 1.080 145 R CB 0.816 31.140 30.300 0.040 0.000 1.155 145 R HN 0.708 nan 8.270 nan 0.000 0.531 146 A N 0.853 123.589 122.820 -0.139 0.000 2.539 146 A HA 0.743 5.029 4.320 -0.057 0.000 0.296 146 A C -1.420 175.932 177.584 -0.388 0.000 1.073 146 A CA -0.652 51.130 52.037 -0.425 0.000 0.700 146 A CB 1.450 19.956 19.000 -0.822 0.000 1.296 146 A HN 0.096 nan 8.150 nan 0.000 0.405 147 L N 0.982 121.972 121.223 -0.388 0.000 2.434 147 L HA 0.502 4.807 4.340 -0.057 0.000 0.260 147 L C -1.464 175.335 176.870 -0.118 0.000 0.983 147 L CA -1.006 53.769 54.840 -0.109 0.000 0.820 147 L CB 2.516 44.516 42.059 -0.098 0.000 1.361 147 L HN 0.566 nan 8.230 nan 0.000 0.410 148 D N 3.100 123.526 120.400 0.044 0.000 2.233 148 D HA 0.657 5.263 4.640 -0.057 0.000 0.240 148 D C -0.548 175.681 176.300 -0.118 0.000 1.074 148 D CA -0.003 53.955 54.000 -0.070 0.000 0.838 148 D CB 2.188 42.838 40.800 -0.250 0.000 1.124 148 D HN 0.421 nan 8.370 nan 0.000 0.475 149 I N -1.487 118.997 120.570 -0.144 0.000 2.828 149 I HA 0.750 4.885 4.170 -0.057 0.000 0.302 149 I C -0.104 175.824 176.117 -0.314 0.000 1.101 149 I CA -0.778 60.397 61.300 -0.208 0.000 1.031 149 I CB 2.515 40.376 38.000 -0.232 0.000 1.231 149 I HN 0.285 nan 8.210 nan 0.000 0.427 150 T N -0.287 114.062 114.554 -0.342 0.000 2.696 150 T HA 0.628 4.943 4.350 -0.057 0.000 0.291 150 T C -0.035 174.496 174.700 -0.282 0.000 1.095 150 T CA -0.297 61.474 62.100 -0.548 0.000 1.026 150 T CB 1.453 70.119 68.868 -0.336 0.000 1.390 150 T HN 0.891 nan 8.240 nan 0.000 0.513 151 T N -0.669 113.797 114.554 -0.148 0.000 2.902 151 T HA 0.431 4.747 4.350 -0.057 0.000 0.280 151 T C 1.630 176.302 174.700 -0.046 0.000 0.992 151 T CA -0.051 61.998 62.100 -0.084 0.000 1.015 151 T CB 1.035 69.796 68.868 -0.179 0.000 1.044 151 T HN 0.964 nan 8.240 nan 0.000 0.520 152 S N 0.533 116.204 115.700 -0.048 0.000 2.402 152 S HA -0.148 4.287 4.470 -0.057 0.000 0.229 152 S C 1.376 175.962 174.600 -0.023 0.000 1.021 152 S CA 1.008 59.189 58.200 -0.030 0.000 0.974 152 S CB -0.736 62.454 63.200 -0.017 0.000 0.800 152 S HN 0.908 nan 8.310 nan 0.000 0.484 153 D N 1.159 121.533 120.400 -0.044 0.000 2.363 153 D HA -0.051 4.554 4.640 -0.057 0.000 0.226 153 D C 0.581 176.858 176.300 -0.039 0.000 1.020 153 D CA -0.004 53.967 54.000 -0.049 0.000 0.892 153 D CB -0.870 39.880 40.800 -0.082 0.000 0.900 153 D HN 0.460 nan 8.370 nan 0.000 0.531 154 R N -0.157 120.347 120.500 0.007 0.000 3.516 154 R HA -0.182 4.124 4.340 -0.057 0.000 0.271 154 R C -0.715 175.552 176.300 -0.055 0.000 1.098 154 R CA 0.889 57.031 56.100 0.070 0.000 0.732 154 R CB -2.249 28.081 30.300 0.051 0.000 1.152 154 R HN 0.245 nan 8.270 nan 0.000 0.455 155 D N 0.610 120.926 120.400 -0.141 0.000 2.422 155 D HA 0.095 4.700 4.640 -0.057 0.000 0.227 155 D C 1.080 177.025 176.300 -0.593 0.000 1.190 155 D CA -0.316 53.511 54.000 -0.289 0.000 0.905 155 D CB 0.578 41.214 40.800 -0.273 0.000 1.034 155 D HN 0.188 nan 8.370 nan 0.000 0.507 156 R N 2.608 122.659 120.500 -0.748 0.000 2.237 156 R HA -0.042 4.264 4.340 -0.057 0.000 0.219 156 R C 1.006 176.833 176.300 -0.788 0.000 1.080 156 R CA 0.478 55.800 56.100 -1.296 0.000 0.995 156 R CB 0.026 29.905 30.300 -0.701 0.000 0.875 156 R HN 0.438 nan 8.270 nan 0.000 0.462 157 N N 1.106 119.540 118.700 -0.444 0.000 2.550 157 N HA -0.098 4.608 4.740 -0.057 0.000 0.186 157 N C 0.902 176.306 175.510 -0.178 0.000 1.110 157 N CA 0.902 53.811 53.050 -0.236 0.000 0.912 157 N CB 0.136 38.527 38.487 -0.160 0.000 0.968 157 N HN 0.319 nan 8.380 nan 0.000 0.448 158 K N -0.298 119.937 120.400 -0.274 0.000 2.393 158 K HA 0.065 4.351 4.320 -0.057 0.000 0.193 158 K C 0.887 177.521 176.600 0.057 0.000 1.026 158 K CA 0.077 56.259 56.287 -0.176 0.000 1.064 158 K CB 0.183 32.304 32.500 -0.632 0.000 0.833 158 K HN 0.086 nan 8.250 nan 0.000 0.521 159 Y N 0.542 120.717 120.300 -0.209 0.000 2.314 159 Y HA -0.012 4.502 4.550 -0.061 0.000 0.293 159 Y C 2.470 178.059 175.900 -0.518 0.000 1.129 159 Y CA 0.656 58.549 58.100 -0.345 0.000 1.201 159 Y CB -1.133 37.098 38.460 -0.383 0.000 0.999 159 Y HN 0.088 nan 8.280 nan 0.000 0.541 160 G N -0.008 108.633 108.800 -0.266 0.000 2.418 160 G HA2 -0.241 3.684 3.960 -0.057 0.000 0.217 160 G HA3 -0.241 3.684 3.960 -0.057 0.000 0.217 160 G C 1.728 176.615 174.900 -0.021 0.000 1.158 160 G CA 0.960 45.951 45.100 -0.180 0.000 0.771 160 G HN 0.349 nan 8.290 nan 0.000 0.545 161 L N 0.139 121.419 121.223 0.095 0.000 2.109 161 L HA 0.190 4.496 4.340 -0.057 0.000 0.207 161 L C 2.482 179.462 176.870 0.185 0.000 1.086 161 L CA 1.223 56.160 54.840 0.161 0.000 0.760 161 L CB -0.646 41.580 42.059 0.278 0.000 0.910 161 L HN 0.182 nan 8.230 nan 0.000 0.437 162 L N 0.152 121.527 121.223 0.253 0.000 2.043 162 L HA -0.165 4.141 4.340 -0.057 0.000 0.212 162 L C 2.488 179.373 176.870 0.026 0.000 1.075 162 L CA 2.205 57.154 54.840 0.181 0.000 0.752 162 L CB -1.102 40.999 42.059 0.069 0.000 0.891 162 L HN 0.287 nan 8.230 nan 0.000 0.432 163 A N -0.580 122.203 122.820 -0.061 0.000 1.902 163 A HA -0.237 4.049 4.320 -0.057 0.000 0.217 163 A C 2.421 180.003 177.584 -0.005 0.000 1.181 163 A CA 1.711 53.704 52.037 -0.073 0.000 0.623 163 A CB -0.600 18.330 19.000 -0.117 0.000 0.818 163 A HN 0.484 nan 8.150 nan 0.000 0.443 164 R N 0.204 120.714 120.500 0.016 0.000 2.092 164 R HA 0.030 4.336 4.340 -0.057 0.000 0.231 164 R C 1.814 178.136 176.300 0.036 0.000 1.119 164 R CA 1.520 57.638 56.100 0.029 0.000 0.970 164 R CB -0.920 29.397 30.300 0.029 0.000 0.864 164 R HN 0.502 nan 8.270 nan 0.000 0.440 165 L N -0.021 121.224 121.223 0.036 0.000 2.079 165 L HA -0.118 4.187 4.340 -0.057 0.000 0.210 165 L C 2.487 179.409 176.870 0.087 0.000 1.081 165 L CA 1.411 56.275 54.840 0.040 0.000 0.752 165 L CB -0.721 41.357 42.059 0.031 0.000 0.896 165 L HN 0.336 nan 8.230 nan 0.000 0.433 166 A N -0.245 122.634 122.820 0.099 0.000 1.940 166 A HA -0.156 4.130 4.320 -0.057 0.000 0.219 166 A C 2.336 180.078 177.584 0.264 0.000 1.176 166 A CA 1.858 54.019 52.037 0.207 0.000 0.631 166 A CB -0.794 18.216 19.000 0.017 0.000 0.814 166 A HN 0.209 nan 8.150 nan 0.000 0.446 167 V N 0.343 120.343 119.914 0.144 0.000 2.295 167 V HA -0.205 3.881 4.120 -0.057 0.000 0.246 167 V C 2.451 178.606 176.094 0.102 0.000 1.049 167 V CA 2.089 64.466 62.300 0.127 0.000 1.024 167 V CB -0.737 31.132 31.823 0.077 0.000 0.648 167 V HN 0.517 nan 8.190 nan 0.000 0.447 168 E N 0.443 120.687 120.200 0.073 0.000 2.268 168 E HA -0.076 4.239 4.350 -0.057 0.000 0.195 168 E C 2.177 178.798 176.600 0.036 0.000 0.995 168 E CA 1.245 57.671 56.400 0.043 0.000 0.836 168 E CB -0.443 29.269 29.700 0.021 0.000 0.763 168 E HN 0.592 nan 8.360 nan 0.000 0.491 169 A N 0.083 122.943 122.820 0.066 0.000 2.167 169 A HA 0.239 4.525 4.320 -0.057 0.000 0.214 169 A C 1.686 179.236 177.584 -0.056 0.000 1.151 169 A CA 1.183 53.237 52.037 0.028 0.000 0.735 169 A CB -0.144 18.915 19.000 0.099 0.000 0.802 169 A HN 0.283 nan 8.150 nan 0.000 0.467 170 G N -2.233 106.562 108.800 -0.008 0.000 2.138 170 G HA2 -0.189 3.737 3.960 -0.057 0.000 0.193 170 G HA3 -0.189 3.737 3.960 -0.057 0.000 0.193 170 G C -0.062 174.790 174.900 -0.079 0.000 0.998 170 G CA -0.236 44.836 45.100 -0.045 0.000 0.668 170 G HN 0.252 nan 8.290 nan 0.000 0.516 171 F N 1.642 121.619 119.950 0.045 0.000 2.607 171 F HA 0.228 4.712 4.527 -0.071 0.000 0.374 171 F C 1.628 177.486 175.800 0.097 0.000 1.104 171 F CA 0.530 58.566 58.000 0.060 0.000 1.296 171 F CB 0.618 39.645 39.000 0.044 0.000 1.085 171 F HN 0.038 nan 8.300 nan 0.000 0.584 172 D N 1.525 122.100 120.400 0.291 0.000 2.269 172 D HA -0.127 4.478 4.640 -0.057 0.000 0.208 172 D C -0.197 176.326 176.300 0.372 0.000 0.963 172 D CA 1.189 55.337 54.000 0.247 0.000 0.864 172 D CB 0.156 41.060 40.800 0.173 0.000 0.936 172 D HN 0.473 nan 8.370 nan 0.000 0.505 173 W N 0.418 121.821 121.300 0.172 0.000 3.274 173 W HA 0.370 4.998 4.660 -0.053 0.000 0.327 173 W C -1.727 174.902 176.519 0.184 0.000 1.172 173 W CA -0.646 56.799 57.345 0.166 0.000 1.217 173 W CB 1.284 30.826 29.460 0.136 0.000 1.376 173 W HN -0.483 nan 8.180 nan 0.000 0.507 174 V N 6.142 125.965 119.914 -0.153 0.000 2.577 174 V HA 0.421 4.507 4.120 -0.057 0.000 0.303 174 V C -1.746 174.131 176.094 -0.361 0.000 1.042 174 V CA -0.918 61.281 62.300 -0.168 0.000 0.872 174 V CB 1.716 33.511 31.823 -0.047 0.000 0.998 174 V HN 0.307 nan 8.190 nan 0.000 0.423 175 Y N 5.126 125.188 120.300 -0.397 0.000 2.354 175 Y HA 0.464 4.978 4.550 -0.060 0.000 0.330 175 Y C -1.085 174.830 175.900 0.025 0.000 1.011 175 Y CA -1.897 56.002 58.100 -0.335 0.000 1.099 175 Y CB 1.521 39.595 38.460 -0.644 0.000 1.179 175 Y HN 0.690 nan 8.280 nan 0.000 0.442 176 Y N 6.894 127.160 120.300 -0.056 0.000 2.570 176 Y HA 0.206 4.727 4.550 -0.049 0.000 0.336 176 Y C 1.246 176.915 175.900 -0.385 0.000 1.284 176 Y CA -0.033 58.004 58.100 -0.105 0.000 1.761 176 Y CB -0.172 38.319 38.460 0.050 0.000 1.724 176 Y HN 0.822 nan 8.280 nan 0.000 0.455 177 E N 1.684 121.617 120.200 -0.445 0.000 2.112 177 E HA -0.007 4.309 4.350 -0.057 0.000 0.190 177 E C -0.316 176.038 176.600 -0.410 0.000 0.979 177 E CA 0.636 56.493 56.400 -0.904 0.000 0.814 177 E CB 0.551 29.879 29.700 -0.619 0.000 0.762 177 E HN 0.500 nan 8.360 nan 0.000 0.460 178 S N -0.856 114.702 115.700 -0.236 0.000 2.618 178 S HA 0.394 4.829 4.470 -0.057 0.000 0.277 178 S C 0.416 175.065 174.600 0.082 0.000 1.138 178 S CA -0.786 57.369 58.200 -0.075 0.000 0.844 178 S CB 1.770 64.762 63.200 -0.347 0.000 1.127 178 S HN 0.001 nan 8.310 nan 0.000 0.474 179 R N 1.542 122.029 120.500 -0.021 0.000 2.193 179 R HA 0.060 4.366 4.340 -0.057 0.000 0.229 179 R C 0.880 177.263 176.300 0.139 0.000 1.110 179 R CA 0.905 56.961 56.100 -0.074 0.000 0.988 179 R CB -0.712 29.449 30.300 -0.232 0.000 0.871 179 R HN 0.486 nan 8.270 nan 0.000 0.458 180 N N 0.715 119.472 118.700 0.094 0.000 2.446 180 N HA -0.043 4.662 4.740 -0.057 0.000 0.179 180 N C 0.278 175.951 175.510 0.272 0.000 1.054 180 N CA 0.518 53.692 53.050 0.207 0.000 0.905 180 N CB 0.325 38.911 38.487 0.166 0.000 0.973 180 N HN 0.524 nan 8.380 nan 0.000 0.448 181 H N -3.569 115.598 119.070 0.161 0.000 2.969 181 H HA 0.253 4.774 4.556 -0.059 0.000 0.304 181 H C -1.681 173.633 175.328 -0.023 0.000 1.400 181 H CA -0.713 55.281 56.048 -0.091 0.000 1.182 181 H CB 0.580 30.312 29.762 -0.051 0.000 1.865 181 H HN -0.355 nan 8.280 nan 0.000 0.512 182 V N 1.448 121.379 119.914 0.029 0.000 2.513 182 V HA 0.189 4.274 4.120 -0.057 0.000 0.299 182 V C -0.192 175.993 176.094 0.151 0.000 1.035 182 V CA -0.561 61.759 62.300 0.035 0.000 0.889 182 V CB 1.180 32.907 31.823 -0.161 0.000 0.988 182 V HN 0.862 nan 8.190 nan 0.000 0.440 183 H N 3.895 123.028 119.070 0.106 0.000 2.489 183 H HA 0.701 5.224 4.556 -0.056 0.000 0.322 183 H C -0.614 174.708 175.328 -0.011 0.000 1.091 183 H CA -0.414 55.702 56.048 0.113 0.000 1.291 183 H CB 1.586 31.505 29.762 0.261 0.000 1.436 183 H HN 0.585 nan 8.280 nan 0.000 0.480 184 V N 2.923 122.488 119.914 -0.582 0.000 2.876 184 V HA 0.847 4.933 4.120 -0.057 0.000 0.312 184 V C -0.578 175.236 176.094 -0.466 0.000 1.085 184 V CA -0.147 61.842 62.300 -0.518 0.000 0.945 184 V CB 1.485 32.706 31.823 -1.004 0.000 1.017 184 V HN 1.003 nan 8.190 nan 0.000 0.428 185 S N 2.232 117.934 115.700 0.002 0.000 2.671 185 S HA 0.965 5.401 4.470 -0.057 0.000 0.277 185 S C -0.684 174.106 174.600 0.317 0.000 1.165 185 S CA -0.164 58.116 58.200 0.133 0.000 0.822 185 S CB 1.511 64.794 63.200 0.139 0.000 1.150 185 S HN 2.403 nan 8.310 nan 0.000 0.479 186 V N -1.871 118.164 119.914 0.202 0.000 3.078 186 V HA 0.693 4.779 4.120 -0.057 0.000 0.311 186 V C -0.675 175.468 176.094 0.082 0.000 1.138 186 V CA -1.327 61.064 62.300 0.152 0.000 1.007 186 V CB 1.186 33.072 31.823 0.105 0.000 1.045 186 V HN 1.056 nan 8.190 nan 0.000 0.432 187 K N 1.568 122.003 120.400 0.059 0.000 2.336 187 K HA 0.572 4.858 4.320 -0.057 0.000 0.262 187 K C 0.416 177.031 176.600 0.024 0.000 0.992 187 K CA 0.384 56.689 56.287 0.029 0.000 0.927 187 K CB 0.668 33.181 32.500 0.021 0.000 0.956 187 K HN 1.118 nan 8.250 nan 0.000 0.495 188 A N 1.893 124.723 122.820 0.016 0.000 2.440 188 A HA 0.008 4.294 4.320 -0.057 0.000 0.251 188 A C 0.397 177.989 177.584 0.013 0.000 1.089 188 A CA -0.398 51.648 52.037 0.017 0.000 0.779 188 A CB 0.183 19.193 19.000 0.016 0.000 1.022 188 A HN 0.762 nan 8.150 nan 0.000 0.492 189 D N 1.405 121.811 120.400 0.010 0.000 2.182 189 D HA -0.130 4.476 4.640 -0.057 0.000 0.201 189 D C 0.713 177.018 176.300 0.009 0.000 0.986 189 D CA 1.972 55.976 54.000 0.006 0.000 0.847 189 D CB -0.068 40.730 40.800 -0.003 0.000 0.942 189 D HN 0.739 nan 8.370 nan 0.000 0.467 190 N N -0.383 118.323 118.700 0.011 0.000 2.321 190 N HA 0.046 4.752 4.740 -0.057 0.000 0.242 190 N C -0.502 175.016 175.510 0.013 0.000 1.141 190 N CA -0.222 52.836 53.050 0.013 0.000 0.864 190 N CB 0.709 39.202 38.487 0.011 0.000 1.100 190 N HN -0.030 nan 8.380 nan 0.000 0.510 191 S N -0.647 115.060 115.700 0.012 0.000 2.603 191 S HA 0.196 4.632 4.470 -0.057 0.000 0.268 191 S C 1.320 175.927 174.600 0.013 0.000 1.317 191 S CA -0.726 57.479 58.200 0.009 0.000 1.012 191 S CB 1.102 64.305 63.200 0.005 0.000 0.926 191 S HN 0.136 nan 8.310 nan 0.000 0.539 192 L N 1.185 122.413 121.223 0.009 0.000 2.079 192 L HA -0.178 4.128 4.340 -0.057 0.000 0.210 192 L C 2.960 179.840 176.870 0.017 0.000 1.081 192 L CA 1.722 56.569 54.840 0.012 0.000 0.752 192 L CB -1.078 40.983 42.059 0.003 0.000 0.896 192 L HN 0.986 nan 8.230 nan 0.000 0.433 193 A N -0.585 122.240 122.820 0.008 0.000 1.908 193 A HA -0.168 4.117 4.320 -0.057 0.000 0.218 193 A C 2.276 179.869 177.584 0.015 0.000 1.181 193 A CA 1.920 53.960 52.037 0.005 0.000 0.627 193 A CB -0.724 18.267 19.000 -0.015 0.000 0.818 193 A HN 0.232 nan 8.150 nan 0.000 0.445 194 V N -0.020 119.904 119.914 0.017 0.000 2.323 194 V HA -0.232 3.853 4.120 -0.057 0.000 0.244 194 V C 2.431 178.551 176.094 0.043 0.000 1.041 194 V CA 2.261 64.576 62.300 0.025 0.000 1.025 194 V CB -0.655 31.180 31.823 0.021 0.000 0.656 194 V HN 0.546 nan 8.190 nan 0.000 0.451 195 K N 0.151 120.580 120.400 0.048 0.000 2.063 195 K HA -0.077 4.209 4.320 -0.057 0.000 0.208 195 K C 1.615 178.283 176.600 0.113 0.000 1.048 195 K CA 1.309 57.641 56.287 0.075 0.000 0.928 195 K CB -0.211 32.326 32.500 0.063 0.000 0.713 195 K HN 0.370 nan 8.250 nan 0.000 0.442 196 L N 0.668 121.931 121.223 0.066 0.000 2.685 196 L HA 0.115 4.421 4.340 -0.057 0.000 0.233 196 L C 1.826 178.649 176.870 -0.079 0.000 1.173 196 L CA -0.075 54.779 54.840 0.022 0.000 0.961 196 L CB -0.105 41.972 42.059 0.030 0.000 1.217 196 L HN 0.211 nan 8.230 nan 0.000 0.478 197 E N 1.044 121.231 120.200 -0.021 0.000 2.160 197 E HA -0.269 4.047 4.350 -0.057 0.000 0.195 197 E C 2.090 178.557 176.600 -0.222 0.000 0.991 197 E CA 1.521 57.872 56.400 -0.082 0.000 0.810 197 E CB 0.053 29.719 29.700 -0.057 0.000 0.742 197 E HN 0.680 nan 8.360 nan 0.000 0.466 198 H N -1.228 117.764 119.070 -0.131 0.000 2.456 198 H HA -0.117 4.404 4.556 -0.059 0.000 0.296 198 H C 1.445 176.597 175.328 -0.294 0.000 1.079 198 H CA 1.275 57.218 56.048 -0.175 0.000 1.322 198 H CB -0.505 29.152 29.762 -0.174 0.000 1.388 198 H HN 0.364 nan 8.280 nan 0.000 0.538 199 H N 0.805 119.412 119.070 -0.772 0.000 2.489 199 H HA -0.056 4.465 4.556 -0.057 0.000 0.293 199 H C 0.811 175.722 175.328 -0.695 0.000 1.066 199 H CA 1.174 56.817 56.048 -0.674 0.000 1.305 199 H CB 0.163 29.455 29.762 -0.784 0.000 1.386 199 H HN 0.695 nan 8.280 nan 0.000 0.551 200 H N -1.138 117.786 119.070 -0.243 0.000 2.672 200 H HA 0.187 4.708 4.556 -0.058 0.000 0.277 200 H C -0.085 174.994 175.328 -0.415 0.000 1.074 200 H CA -0.040 55.846 56.048 -0.271 0.000 1.173 200 H CB 0.466 30.114 29.762 -0.190 0.000 1.558 200 H HN 0.425 nan 8.280 nan 0.000 0.539 201 H N 0.670 119.495 119.070 -0.409 0.000 2.481 201 H HA 0.279 4.803 4.556 -0.053 0.000 0.333 201 H C 0.202 175.235 175.328 -0.490 0.000 1.066 201 H CA -0.544 55.311 56.048 -0.321 0.000 1.209 201 H CB 1.598 31.300 29.762 -0.099 0.000 1.445 201 H HN 0.233 nan 8.280 nan 0.000 0.488 202 H N 1.350 120.558 119.070 0.229 0.000 3.941 202 H HA 0.313 4.835 4.556 -0.057 0.000 0.343 202 H C -0.070 175.418 175.328 0.266 0.000 1.508 202 H CA -0.470 55.709 56.048 0.219 0.000 1.343 202 H CB 1.070 30.939 29.762 0.179 0.000 0.810 202 H HN 0.817 nan 8.280 nan 0.000 0.757 203 H N 0.000 119.180 119.070 0.183 0.000 2.539 203 H HA 0.000 4.521 4.556 -0.059 0.000 0.296 203 H CA 0.000 56.099 56.048 0.085 0.000 1.023 203 H CB 0.000 29.796 29.762 0.056 0.000 1.292 203 H HN 0.000 nan 8.280 nan 0.000 0.496