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 1qvy_1_A DATA FIRST_RESID 67 DATA SEQUENCE VPNVVVTGLT LVCSSAPGPL ELDLTGDLES FKKQSFVLKE GVEYRIKISF DATA SEQUENCE RVNREIVSGM KYIQHTYRKG VKIDKTDYMV GSYGPRAEEY EFLTPVEEAP DATA SEQUENCE KGMLARGSYS IKSRFTDDDK TDHLSWEWNL TIRRDWKD 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 67 V HA 0.000 nan 4.120 nan 0.000 0.244 67 V C 0.000 176.127 176.094 0.055 0.000 1.182 67 V CA 0.000 62.325 62.300 0.042 0.000 1.235 67 V CB 0.000 31.845 31.823 0.036 0.000 1.184 68 P HA 0.105 nan 4.420 nan 0.000 0.263 68 P C 1.040 178.395 177.300 0.091 0.000 1.175 68 P CA 0.277 63.432 63.100 0.090 0.000 0.761 68 P CB 0.581 32.349 31.700 0.114 0.000 0.794 69 N N 2.234 120.992 118.700 0.097 0.000 2.091 69 N HA -0.123 4.616 4.740 -0.001 0.000 0.193 69 N C -0.101 175.466 175.510 0.094 0.000 1.021 69 N CA 1.177 54.283 53.050 0.093 0.000 0.862 69 N CB -0.029 38.518 38.487 0.099 0.000 1.018 69 N HN 0.192 nan 8.380 nan 0.000 0.429 70 V N 1.014 120.982 119.914 0.091 0.000 2.370 70 V HA 0.394 4.514 4.120 -0.001 0.000 0.283 70 V C -0.578 175.595 176.094 0.131 0.000 1.023 70 V CA -0.828 61.502 62.300 0.050 0.000 0.857 70 V CB 1.704 33.320 31.823 -0.344 0.000 0.985 70 V HN -0.114 nan 8.190 nan 0.000 0.443 71 V N 5.814 125.823 119.914 0.160 0.000 2.378 71 V HA 0.397 4.516 4.120 -0.001 0.000 0.288 71 V C -0.092 176.108 176.094 0.176 0.000 1.016 71 V CA -0.642 61.744 62.300 0.144 0.000 0.840 71 V CB 1.921 33.800 31.823 0.092 0.000 0.994 71 V HN 0.613 nan 8.190 nan 0.000 0.431 72 V N 4.789 124.798 119.914 0.159 0.000 2.432 72 V HA 0.284 4.403 4.120 -0.001 0.000 0.275 72 V C 1.279 177.354 176.094 -0.031 0.000 1.043 72 V CA 0.517 62.880 62.300 0.104 0.000 0.925 72 V CB 1.289 33.167 31.823 0.092 0.000 0.985 72 V HN 1.065 nan 8.190 nan 0.000 0.466 73 T N 0.720 115.233 114.554 -0.069 0.000 3.000 73 T HA 0.433 4.782 4.350 -0.001 0.000 0.248 73 T C 0.681 175.272 174.700 -0.182 0.000 1.034 73 T CA 0.497 62.535 62.100 -0.104 0.000 1.060 73 T CB 0.680 69.504 68.868 -0.073 0.000 0.983 73 T HN 0.994 nan 8.240 nan 0.000 0.482 74 G N 0.558 109.206 108.800 -0.255 0.000 2.673 74 G HA2 0.584 4.543 3.960 -0.001 0.000 0.292 74 G HA3 0.584 4.543 3.960 -0.001 0.000 0.292 74 G C -2.377 172.294 174.900 -0.382 0.000 1.450 74 G CA -0.910 44.008 45.100 -0.302 0.000 0.837 74 G HN 0.474 nan 8.290 nan 0.000 0.505 75 L N 0.541 121.527 121.223 -0.395 0.000 2.362 75 L HA 0.865 5.204 4.340 -0.001 0.000 0.275 75 L C -0.643 176.038 176.870 -0.314 0.000 0.998 75 L CA -0.432 54.183 54.840 -0.376 0.000 0.820 75 L CB 2.347 44.147 42.059 -0.431 0.000 1.270 75 L HN 0.546 nan 8.230 nan 0.000 0.415 76 T N 5.548 119.932 114.554 -0.283 0.000 2.841 76 T HA 0.372 4.721 4.350 -0.001 0.000 0.285 76 T C -0.684 173.880 174.700 -0.228 0.000 0.991 76 T CA -0.311 61.633 62.100 -0.261 0.000 0.966 76 T CB 1.597 70.337 68.868 -0.214 0.000 0.962 76 T HN 0.530 nan 8.240 nan 0.000 0.438 77 L N 4.583 125.629 121.223 -0.295 0.000 2.261 77 L HA 0.513 4.852 4.340 -0.001 0.000 0.289 77 L C -0.684 176.114 176.870 -0.121 0.000 1.059 77 L CA -0.581 54.161 54.840 -0.163 0.000 0.816 77 L CB 0.345 42.246 42.059 -0.262 0.000 1.191 77 L HN 0.407 nan 8.230 nan 0.000 0.431 78 V N 4.983 124.892 119.914 -0.008 0.000 2.385 78 V HA 0.231 4.350 4.120 -0.001 0.000 0.269 78 V C -0.093 176.041 176.094 0.067 0.000 1.043 78 V CA -0.341 61.955 62.300 -0.008 0.000 0.906 78 V CB 0.934 32.752 31.823 -0.008 0.000 0.995 78 V HN 0.872 nan 8.190 nan 0.000 0.467 79 C N 4.652 123.969 119.300 0.028 0.000 2.705 79 C HA 0.404 4.864 4.460 -0.001 0.000 0.369 79 C C 1.515 176.512 174.990 0.013 0.000 1.069 79 C CA 0.069 59.138 59.018 0.086 0.000 1.260 79 C CB 1.183 29.016 27.740 0.156 0.000 1.764 79 C HN 1.014 nan 8.230 nan 0.000 0.469 80 S N 2.765 118.484 115.700 0.033 0.000 2.447 80 S HA -0.111 4.358 4.470 -0.001 0.000 0.233 80 S C 1.347 175.925 174.600 -0.037 0.000 1.006 80 S CA 1.441 59.636 58.200 -0.009 0.000 0.957 80 S CB -0.231 62.975 63.200 0.011 0.000 0.773 80 S HN 1.375 nan 8.310 nan 0.000 0.507 81 S N 0.860 116.564 115.700 0.007 0.000 2.540 81 S HA 0.618 5.088 4.470 -0.001 0.000 0.218 81 S C 0.662 175.016 174.600 -0.410 0.000 0.977 81 S CA -0.132 58.050 58.200 -0.031 0.000 0.918 81 S CB -0.252 63.064 63.200 0.194 0.000 0.806 81 S HN 0.696 nan 8.310 nan 0.000 0.496 82 A N 3.448 125.917 122.820 -0.586 0.000 2.462 82 A HA 0.491 4.810 4.320 -0.001 0.000 0.243 82 A C -0.610 176.488 177.584 -0.810 0.000 1.076 82 A CA -1.187 50.104 52.037 -1.244 0.000 0.773 82 A CB 0.086 18.669 19.000 -0.695 0.000 1.010 82 A HN 0.379 nan 8.150 nan 0.000 0.493 83 P HA 0.131 nan 4.420 nan 0.000 0.241 83 P C 0.546 177.678 177.300 -0.280 0.000 1.191 83 P CA 1.294 64.122 63.100 -0.453 0.000 0.771 83 P CB 0.285 31.759 31.700 -0.378 0.000 0.929 84 G N 0.397 109.032 108.800 -0.275 0.000 2.623 84 G HA2 0.484 4.443 3.960 -0.001 0.000 0.290 84 G HA3 0.484 4.443 3.960 -0.001 0.000 0.290 84 G C -3.282 171.506 174.900 -0.186 0.000 1.437 84 G CA -0.987 44.005 45.100 -0.180 0.000 0.798 84 G HN -0.224 nan 8.290 nan 0.000 0.488 85 P HA 0.350 nan 4.420 nan 0.000 0.271 85 P C -0.726 176.447 177.300 -0.212 0.000 1.218 85 P CA -0.117 62.879 63.100 -0.173 0.000 0.780 85 P CB 1.216 32.838 31.700 -0.130 0.000 0.901 86 L N 2.802 123.816 121.223 -0.348 0.000 2.384 86 L HA 0.378 4.718 4.340 -0.001 0.000 0.261 86 L C 0.331 176.797 176.870 -0.673 0.000 1.024 86 L CA -0.206 54.209 54.840 -0.708 0.000 0.899 86 L CB 0.902 42.350 42.059 -1.019 0.000 1.243 86 L HN 0.241 nan 8.230 nan 0.000 0.449 87 E N 4.181 124.215 120.200 -0.276 0.000 2.272 87 E HA 0.590 4.940 4.350 -0.001 0.000 0.269 87 E C -1.071 175.534 176.600 0.007 0.000 0.877 87 E CA -0.687 55.633 56.400 -0.134 0.000 0.755 87 E CB 3.485 33.114 29.700 -0.119 0.000 1.192 87 E HN 0.377 nan 8.360 nan 0.000 0.422 88 L N 1.708 122.835 121.223 -0.159 0.000 2.322 88 L HA 0.318 4.658 4.340 -0.001 0.000 0.281 88 L C -0.088 176.623 176.870 -0.265 0.000 1.014 88 L CA -1.023 53.577 54.840 -0.399 0.000 0.815 88 L CB 1.513 43.102 42.059 -0.783 0.000 1.247 88 L HN 0.373 nan 8.230 nan 0.000 0.421 89 D N 3.540 123.888 120.400 -0.088 0.000 2.393 89 D HA 0.191 4.831 4.640 -0.001 0.000 0.232 89 D C 0.616 176.953 176.300 0.063 0.000 1.192 89 D CA -0.062 53.934 54.000 -0.008 0.000 0.882 89 D CB 1.049 41.880 40.800 0.053 0.000 1.038 89 D HN 0.414 nan 8.370 nan 0.000 0.499 90 L N 2.851 124.011 121.223 -0.105 0.000 2.599 90 L HA 0.011 4.351 4.340 -0.001 0.000 0.230 90 L C 2.151 178.980 176.870 -0.068 0.000 1.141 90 L CA 0.645 55.397 54.840 -0.146 0.000 0.877 90 L CB -0.236 41.538 42.059 -0.475 0.000 1.009 90 L HN 0.454 nan 8.230 nan 0.000 0.447 91 T N -3.558 110.974 114.554 -0.037 0.000 3.100 91 T HA 0.125 4.474 4.350 -0.001 0.000 0.253 91 T C 1.104 175.798 174.700 -0.011 0.000 1.118 91 T CA 0.324 62.414 62.100 -0.017 0.000 1.058 91 T CB 0.011 68.869 68.868 -0.017 0.000 0.953 91 T HN 0.247 nan 8.240 nan 0.000 0.515 92 G N 0.722 109.523 108.800 0.002 0.000 2.630 92 G HA2 0.364 4.323 3.960 -0.001 0.000 0.223 92 G HA3 0.364 4.323 3.960 -0.001 0.000 0.223 92 G C -0.919 173.909 174.900 -0.121 0.000 1.434 92 G CA -0.546 44.536 45.100 -0.029 0.000 1.057 92 G HN 0.301 nan 8.290 nan 0.000 0.570 93 D N 0.184 120.459 120.400 -0.209 0.000 2.383 93 D HA 0.139 4.778 4.640 -0.001 0.000 0.245 93 D C 1.726 177.663 176.300 -0.605 0.000 1.263 93 D CA -0.133 53.694 54.000 -0.288 0.000 0.936 93 D CB 0.308 40.979 40.800 -0.216 0.000 1.053 93 D HN 0.177 nan 8.370 nan 0.000 0.507 94 L N 2.725 123.693 121.223 -0.425 0.000 2.083 94 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 94 L C 2.153 178.826 176.870 -0.329 0.000 1.083 94 L CA 0.695 55.276 54.840 -0.430 0.000 0.752 94 L CB -0.259 41.796 42.059 -0.006 0.000 0.899 94 L HN 0.367 nan 8.230 nan 0.000 0.433 95 E N 0.409 120.495 120.200 -0.189 0.000 2.130 95 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 95 E C 2.378 178.911 176.600 -0.111 0.000 0.998 95 E CA 1.710 58.053 56.400 -0.095 0.000 0.806 95 E CB -0.268 29.394 29.700 -0.063 0.000 0.738 95 E HN 0.583 nan 8.360 nan 0.000 0.459 96 S N 0.198 115.756 115.700 -0.235 0.000 2.419 96 S HA -0.117 4.353 4.470 -0.001 0.000 0.233 96 S C 1.809 176.431 174.600 0.038 0.000 1.016 96 S CA 0.607 58.733 58.200 -0.124 0.000 0.974 96 S CB -0.496 62.615 63.200 -0.148 0.000 0.786 96 S HN 0.076 nan 8.310 nan 0.000 0.492 97 F N 2.311 122.294 119.950 0.055 0.000 2.365 97 F HA 0.204 4.731 4.527 -0.001 0.000 0.300 97 F C 2.206 178.054 175.800 0.079 0.000 1.090 97 F CA 0.016 58.057 58.000 0.069 0.000 1.408 97 F CB -0.756 38.326 39.000 0.137 0.000 1.060 97 F HN 0.245 nan 8.300 nan 0.000 0.534 98 K N 0.310 120.843 120.400 0.221 0.000 2.280 98 K HA -0.124 4.195 4.320 -0.001 0.000 0.202 98 K C 1.618 178.271 176.600 0.087 0.000 1.047 98 K CA 1.026 57.395 56.287 0.138 0.000 0.942 98 K CB -0.118 32.430 32.500 0.080 0.000 0.739 98 K HN 0.250 nan 8.250 nan 0.000 0.457 99 K N 0.267 120.717 120.400 0.084 0.000 2.353 99 K HA 0.073 4.392 4.320 -0.001 0.000 0.195 99 K C 0.372 177.006 176.600 0.056 0.000 1.031 99 K CA 0.070 56.390 56.287 0.054 0.000 1.079 99 K CB 0.600 33.123 32.500 0.039 0.000 0.857 99 K HN 0.159 nan 8.250 nan 0.000 0.535 100 Q N 0.522 120.368 119.800 0.078 0.000 2.199 100 Q HA 0.283 4.622 4.340 -0.001 0.000 0.232 100 Q C -0.307 175.686 176.000 -0.011 0.000 0.969 100 Q CA -0.538 55.289 55.803 0.039 0.000 0.925 100 Q CB 1.828 30.594 28.738 0.046 0.000 1.198 100 Q HN 0.042 nan 8.270 nan 0.000 0.494 101 S N -0.331 115.337 115.700 -0.053 0.000 2.550 101 S HA 0.601 5.071 4.470 -0.001 0.000 0.270 101 S C -1.437 173.131 174.600 -0.054 0.000 1.145 101 S CA -0.873 57.285 58.200 -0.070 0.000 0.852 101 S CB 0.683 63.904 63.200 0.035 0.000 1.119 101 S HN 0.330 nan 8.310 nan 0.000 0.465 102 F N 1.579 121.626 119.950 0.161 0.000 2.411 102 F HA 0.476 5.002 4.527 -0.001 0.000 0.350 102 F C 0.385 176.261 175.800 0.127 0.000 1.114 102 F CA -1.337 56.747 58.000 0.139 0.000 1.135 102 F CB 1.315 40.409 39.000 0.156 0.000 1.120 102 F HN 0.434 nan 8.300 nan 0.000 0.495 103 V N 5.684 125.800 119.914 0.336 0.000 2.508 103 V HA 0.156 4.275 4.120 -0.001 0.000 0.281 103 V C -0.211 176.045 176.094 0.270 0.000 1.041 103 V CA -0.216 62.230 62.300 0.243 0.000 1.016 103 V CB 0.951 32.912 31.823 0.230 0.000 0.984 103 V HN 0.437 nan 8.190 nan 0.000 0.478 104 L N 5.530 126.792 121.223 0.065 0.000 2.362 104 L HA 0.484 4.824 4.340 -0.001 0.000 0.275 104 L C -0.043 176.535 176.870 -0.486 0.000 0.998 104 L CA -0.392 54.361 54.840 -0.145 0.000 0.820 104 L CB 1.755 43.753 42.059 -0.102 0.000 1.270 104 L HN 0.623 nan 8.230 nan 0.000 0.415 105 K N 3.733 123.433 120.400 -1.166 0.000 2.368 105 K HA 0.156 4.475 4.320 -0.001 0.000 0.282 105 K C -0.126 176.208 176.600 -0.444 0.000 1.035 105 K CA -0.298 55.416 56.287 -0.954 0.000 0.973 105 K CB 0.548 32.176 32.500 -1.452 0.000 0.957 105 K HN 0.740 nan 8.250 nan 0.000 0.474 106 E N 3.053 123.092 120.200 -0.268 0.000 2.442 106 E HA 0.020 4.369 4.350 -0.001 0.000 0.262 106 E C 0.618 177.160 176.600 -0.097 0.000 1.004 106 E CA 0.331 56.651 56.400 -0.134 0.000 0.928 106 E CB 0.291 29.942 29.700 -0.083 0.000 0.937 106 E HN 0.862 nan 8.360 nan 0.000 0.446 107 G N 1.701 110.478 108.800 -0.038 0.000 2.205 107 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.261 107 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.261 107 G C 0.388 175.308 174.900 0.034 0.000 0.980 107 G CA 0.201 45.299 45.100 -0.002 0.000 0.632 107 G HN 1.190 nan 8.290 nan 0.000 0.533 108 V N -1.360 118.580 119.914 0.044 0.000 2.775 108 V HA 0.656 4.775 4.120 -0.001 0.000 0.299 108 V C 0.466 176.677 176.094 0.196 0.000 1.062 108 V CA -0.841 61.531 62.300 0.121 0.000 1.063 108 V CB 1.370 33.292 31.823 0.165 0.000 0.994 108 V HN 0.334 nan 8.190 nan 0.000 0.483 109 E N 3.351 123.652 120.200 0.167 0.000 2.338 109 E HA 0.464 4.814 4.350 -0.001 0.000 0.272 109 E C -1.064 175.687 176.600 0.251 0.000 1.029 109 E CA -0.032 56.453 56.400 0.143 0.000 0.872 109 E CB 1.135 30.881 29.700 0.077 0.000 1.015 109 E HN 0.877 nan 8.360 nan 0.000 0.417 110 Y N -0.257 120.083 120.300 0.067 0.000 2.638 110 Y HA 0.640 5.189 4.550 -0.001 0.000 0.335 110 Y C -0.994 174.942 175.900 0.060 0.000 1.155 110 Y CA -1.327 56.814 58.100 0.069 0.000 1.046 110 Y CB 1.268 39.785 38.460 0.095 0.000 1.303 110 Y HN 0.281 nan 8.280 nan 0.000 0.460 111 R N 1.562 122.166 120.500 0.173 0.000 2.837 111 R HA 0.663 5.003 4.340 -0.001 0.000 0.271 111 R C -1.611 174.800 176.300 0.185 0.000 0.993 111 R CA -1.188 54.956 56.100 0.074 0.000 0.931 111 R CB 2.362 32.673 30.300 0.019 0.000 1.206 111 R HN 0.572 nan 8.270 nan 0.000 0.474 112 I N 1.892 122.544 120.570 0.137 0.000 2.354 112 I HA 0.303 4.473 4.170 -0.001 0.000 0.292 112 I C -0.102 175.970 176.117 -0.074 0.000 0.989 112 I CA -0.575 60.790 61.300 0.108 0.000 1.188 112 I CB 1.406 39.565 38.000 0.266 0.000 1.342 112 I HN 0.459 nan 8.210 nan 0.000 0.457 113 K N 6.851 127.149 120.400 -0.170 0.000 2.235 113 K HA 0.569 4.888 4.320 -0.001 0.000 0.266 113 K C -1.217 175.106 176.600 -0.462 0.000 0.980 113 K CA -0.563 55.542 56.287 -0.303 0.000 0.849 113 K CB 1.314 33.686 32.500 -0.213 0.000 1.098 113 K HN 0.370 nan 8.250 nan 0.000 0.445 114 I N 2.893 122.984 120.570 -0.799 0.000 2.406 114 I HA 0.239 4.409 4.170 -0.001 0.000 0.290 114 I C -0.320 175.436 176.117 -0.601 0.000 0.999 114 I CA -0.567 60.226 61.300 -0.845 0.000 1.124 114 I CB 1.529 38.700 38.000 -1.380 0.000 1.289 114 I HN 0.544 nan 8.210 nan 0.000 0.441 115 S N 6.856 122.357 115.700 -0.331 0.000 2.472 115 S HA 0.866 5.335 4.470 -0.001 0.000 0.303 115 S C -0.622 173.987 174.600 0.016 0.000 1.099 115 S CA -0.468 57.630 58.200 -0.171 0.000 1.077 115 S CB 1.608 64.693 63.200 -0.190 0.000 1.031 115 S HN 0.470 nan 8.310 nan 0.000 0.487 116 F N -0.099 119.769 119.950 -0.136 0.000 2.741 116 F HA 0.765 5.291 4.527 -0.001 0.000 0.311 116 F C -1.028 174.793 175.800 0.035 0.000 1.149 116 F CA -1.481 56.491 58.000 -0.046 0.000 0.930 116 F CB 1.088 40.097 39.000 0.014 0.000 1.312 116 F HN 0.567 nan 8.300 nan 0.000 0.450 117 R N 0.955 121.535 120.500 0.133 0.000 2.803 117 R HA 0.911 5.251 4.340 -0.001 0.000 0.276 117 R C -2.196 174.236 176.300 0.220 0.000 0.978 117 R CA -1.138 54.995 56.100 0.055 0.000 0.939 117 R CB 2.164 32.459 30.300 -0.008 0.000 1.179 117 R HN 0.576 nan 8.270 nan 0.000 0.472 118 V N 2.758 122.808 119.914 0.226 0.000 2.409 118 V HA 0.217 4.336 4.120 -0.001 0.000 0.291 118 V C -0.186 175.998 176.094 0.150 0.000 1.020 118 V CA -0.817 61.623 62.300 0.234 0.000 0.848 118 V CB 1.397 33.422 31.823 0.335 0.000 0.990 118 V HN 0.851 nan 8.190 nan 0.000 0.430 119 N N 2.852 121.619 118.700 0.111 0.000 2.428 119 N HA 0.153 4.892 4.740 -0.001 0.000 0.181 119 N C 1.471 177.022 175.510 0.069 0.000 1.028 119 N CA 0.848 53.943 53.050 0.075 0.000 0.877 119 N CB 0.479 39.004 38.487 0.064 0.000 1.064 119 N HN 0.569 nan 8.380 nan 0.000 0.434 120 R N -0.279 120.266 120.500 0.075 0.000 2.444 120 R HA 0.302 4.642 4.340 -0.001 0.000 0.201 120 R C -0.185 176.156 176.300 0.068 0.000 0.861 120 R CA 0.149 56.287 56.100 0.064 0.000 1.034 120 R CB 1.073 31.405 30.300 0.054 0.000 1.347 120 R HN 0.108 nan 8.270 nan 0.000 0.659 121 E N 0.961 121.208 120.200 0.079 0.000 2.317 121 E HA 0.352 4.702 4.350 -0.001 0.000 0.270 121 E C -0.892 175.764 176.600 0.092 0.000 0.885 121 E CA -0.707 55.738 56.400 0.076 0.000 0.760 121 E CB 2.755 32.496 29.700 0.067 0.000 1.227 121 E HN -0.026 nan 8.360 nan 0.000 0.434 122 I N 1.907 122.528 120.570 0.085 0.000 2.752 122 I HA -0.048 4.121 4.170 -0.001 0.000 0.289 122 I C -0.348 175.822 176.117 0.088 0.000 1.197 122 I CA 0.275 61.630 61.300 0.091 0.000 1.432 122 I CB 0.105 38.145 38.000 0.066 0.000 1.359 122 I HN 0.127 nan 8.210 nan 0.000 0.571 123 V N 6.146 126.124 119.914 0.107 0.000 2.448 123 V HA 0.372 4.491 4.120 -0.001 0.000 0.295 123 V C -0.008 176.144 176.094 0.097 0.000 1.025 123 V CA -0.404 61.952 62.300 0.094 0.000 0.859 123 V CB 1.666 33.526 31.823 0.062 0.000 0.988 123 V HN 0.786 nan 8.190 nan 0.000 0.431 124 S N 2.160 117.900 115.700 0.066 0.000 2.578 124 S HA 0.720 5.189 4.470 -0.001 0.000 0.301 124 S C 0.833 175.456 174.600 0.038 0.000 1.091 124 S CA 0.057 58.285 58.200 0.047 0.000 1.032 124 S CB 1.642 64.859 63.200 0.028 0.000 1.064 124 S HN 1.633 nan 8.310 nan 0.000 0.508 125 G N 2.002 110.821 108.800 0.031 0.000 2.305 125 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.287 125 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.287 125 G C 0.079 174.991 174.900 0.019 0.000 1.036 125 G CA -0.149 44.964 45.100 0.022 0.000 0.887 125 G HN 0.450 nan 8.290 nan 0.000 0.505 126 M N -0.560 119.064 119.600 0.040 0.000 2.249 126 M HA 0.293 4.772 4.480 -0.001 0.000 0.340 126 M C 0.590 176.913 176.300 0.038 0.000 1.166 126 M CA 0.864 56.153 55.300 -0.018 0.000 1.115 126 M CB 0.882 33.494 32.600 0.020 0.000 1.606 126 M HN 0.403 nan 8.290 nan 0.000 0.448 127 K N 2.742 123.171 120.400 0.048 0.000 2.553 127 K HA 0.306 4.626 4.320 -0.001 0.000 0.250 127 K C -2.208 174.600 176.600 0.347 0.000 0.953 127 K CA -0.559 55.812 56.287 0.140 0.000 0.800 127 K CB 1.858 34.394 32.500 0.060 0.000 1.243 127 K HN 0.564 nan 8.250 nan 0.000 0.435 128 Y N 5.428 125.882 120.300 0.257 0.000 2.335 128 Y HA 0.534 5.084 4.550 -0.001 0.000 0.338 128 Y C -1.188 174.875 175.900 0.271 0.000 0.977 128 Y CA -0.890 57.435 58.100 0.375 0.000 1.114 128 Y CB 0.844 39.545 38.460 0.402 0.000 1.182 128 Y HN 0.467 nan 8.280 nan 0.000 0.463 129 I N 6.113 126.451 120.570 -0.388 0.000 2.465 129 I HA 0.382 4.551 4.170 -0.001 0.000 0.291 129 I C -0.919 174.868 176.117 -0.551 0.000 1.014 129 I CA -0.711 60.368 61.300 -0.368 0.000 1.093 129 I CB 1.943 39.796 38.000 -0.245 0.000 1.267 129 I HN 0.496 nan 8.210 nan 0.000 0.431 130 Q N 4.929 124.556 119.800 -0.288 0.000 2.330 130 Q HA 0.463 4.803 4.340 -0.001 0.000 0.269 130 Q C -1.250 174.808 176.000 0.096 0.000 1.022 130 Q CA -0.637 55.092 55.803 -0.124 0.000 0.796 130 Q CB 2.339 31.104 28.738 0.044 0.000 1.271 130 Q HN 0.616 nan 8.270 nan 0.000 0.450 131 H N 1.029 120.037 119.070 -0.104 0.000 2.481 131 H HA 0.361 4.917 4.556 -0.001 0.000 0.333 131 H C -0.633 174.622 175.328 -0.122 0.000 1.066 131 H CA -0.655 55.311 56.048 -0.137 0.000 1.209 131 H CB 1.632 31.337 29.762 -0.095 0.000 1.445 131 H HN 0.415 nan 8.280 nan 0.000 0.488 132 T N 3.668 118.143 114.554 -0.133 0.000 2.824 132 T HA 0.306 4.655 4.350 -0.001 0.000 0.280 132 T C -0.892 173.674 174.700 -0.223 0.000 0.995 132 T CA -0.555 61.510 62.100 -0.060 0.000 1.009 132 T CB 0.591 69.447 68.868 -0.020 0.000 0.955 132 T HN 0.331 nan 8.240 nan 0.000 0.452 133 Y N 1.010 121.324 120.300 0.023 0.000 2.536 133 Y HA 0.674 5.224 4.550 -0.001 0.000 0.347 133 Y C 0.306 176.197 175.900 -0.016 0.000 1.000 133 Y CA -1.324 56.777 58.100 0.001 0.000 1.051 133 Y CB 1.852 40.297 38.460 -0.024 0.000 1.259 133 Y HN 0.449 nan 8.280 nan 0.000 0.468 134 R N 1.823 122.365 120.500 0.070 0.000 2.476 134 R HA 0.394 4.734 4.340 -0.001 0.000 0.305 134 R C -0.744 175.517 176.300 -0.065 0.000 0.965 134 R CA -0.713 55.313 56.100 -0.123 0.000 0.867 134 R CB 0.607 30.769 30.300 -0.231 0.000 1.176 134 R HN 0.737 nan 8.270 nan 0.000 0.447 135 K N 3.085 123.432 120.400 -0.088 0.000 3.071 135 K HA -0.260 4.059 4.320 -0.001 0.000 0.262 135 K C 0.499 177.093 176.600 -0.010 0.000 0.977 135 K CA 1.007 57.261 56.287 -0.054 0.000 0.721 135 K CB -1.267 31.196 32.500 -0.063 0.000 1.293 135 K HN 1.158 nan 8.250 nan 0.000 0.475 136 G N -1.271 107.543 108.800 0.024 0.000 2.176 136 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.253 136 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.253 136 G C 0.088 175.081 174.900 0.156 0.000 0.979 136 G CA 0.123 45.240 45.100 0.029 0.000 0.641 136 G HN 0.876 nan 8.290 nan 0.000 0.530 137 V N -1.877 118.140 119.914 0.171 0.000 2.435 137 V HA 0.781 4.901 4.120 -0.001 0.000 0.290 137 V C 0.464 176.627 176.094 0.114 0.000 1.030 137 V CA -1.162 61.230 62.300 0.153 0.000 0.881 137 V CB 1.726 33.575 31.823 0.044 0.000 0.983 137 V HN 0.378 nan 8.190 nan 0.000 0.445 138 K N 3.612 123.991 120.400 -0.036 0.000 2.416 138 K HA 0.352 4.671 4.320 -0.001 0.000 0.283 138 K C 0.724 177.154 176.600 -0.283 0.000 1.037 138 K CA 0.301 56.286 56.287 -0.503 0.000 0.995 138 K CB 0.723 32.887 32.500 -0.559 0.000 0.938 138 K HN 0.928 nan 8.250 nan 0.000 0.475 139 I N -0.607 119.800 120.570 -0.271 0.000 4.288 139 I HA 0.371 4.540 4.170 -0.001 0.000 0.331 139 I C -0.274 175.749 176.117 -0.157 0.000 1.322 139 I CA -0.382 60.832 61.300 -0.144 0.000 1.149 139 I CB 0.631 38.609 38.000 -0.038 0.000 1.112 139 I HN 0.433 nan 8.210 nan 0.000 0.403 140 D N 0.874 121.135 120.400 -0.231 0.000 2.717 140 D HA 0.439 5.078 4.640 -0.001 0.000 0.223 140 D C -1.445 174.675 176.300 -0.301 0.000 1.240 140 D CA -0.514 53.362 54.000 -0.206 0.000 0.801 140 D CB 1.999 42.729 40.800 -0.117 0.000 1.556 140 D HN 0.060 nan 8.370 nan 0.000 0.462 141 K N 1.711 121.935 120.400 -0.293 0.000 2.426 141 K HA 0.650 4.969 4.320 -0.001 0.000 0.254 141 K C -1.390 175.105 176.600 -0.176 0.000 0.936 141 K CA -0.786 55.298 56.287 -0.338 0.000 0.801 141 K CB 2.267 34.451 32.500 -0.527 0.000 1.139 141 K HN 0.298 nan 8.250 nan 0.000 0.424 142 T N 1.858 116.339 114.554 -0.122 0.000 2.928 142 T HA 0.300 4.650 4.350 -0.001 0.000 0.296 142 T C -1.329 173.148 174.700 -0.372 0.000 1.000 142 T CA -0.898 61.042 62.100 -0.266 0.000 0.989 142 T CB 1.230 69.933 68.868 -0.275 0.000 1.005 142 T HN 0.368 nan 8.240 nan 0.000 0.442 143 D N 1.776 121.922 120.400 -0.423 0.000 2.248 143 D HA 0.475 5.114 4.640 -0.001 0.000 0.246 143 D C -1.027 174.996 176.300 -0.461 0.000 1.027 143 D CA -0.240 53.567 54.000 -0.321 0.000 0.853 143 D CB 1.354 42.070 40.800 -0.139 0.000 1.243 143 D HN 0.404 nan 8.370 nan 0.000 0.462 144 Y N 0.901 121.239 120.300 0.063 0.000 2.361 144 Y HA 0.318 4.867 4.550 -0.001 0.000 0.337 144 Y C 0.104 176.023 175.900 0.032 0.000 0.965 144 Y CA -1.060 57.081 58.100 0.068 0.000 1.091 144 Y CB 1.333 39.874 38.460 0.134 0.000 1.182 144 Y HN 0.073 nan 8.280 nan 0.000 0.450 145 M N 4.248 123.942 119.600 0.158 0.000 2.146 145 M HA 0.220 4.699 4.480 -0.001 0.000 0.357 145 M C 0.762 177.089 176.300 0.045 0.000 1.261 145 M CA -0.383 54.966 55.300 0.082 0.000 1.106 145 M CB 0.751 33.385 32.600 0.056 0.000 1.612 145 M HN 0.691 nan 8.290 nan 0.000 0.470 146 V N 0.305 120.224 119.914 0.008 0.000 3.432 146 V HA 0.709 4.828 4.120 -0.001 0.000 0.298 146 V C 0.625 176.806 176.094 0.145 0.000 1.464 146 V CA 0.573 62.851 62.300 -0.037 0.000 1.046 146 V CB -0.078 31.451 31.823 -0.489 0.000 0.887 146 V HN 1.059 nan 8.190 nan 0.000 0.441 147 G N 0.603 109.470 108.800 0.111 0.000 2.384 147 G HA2 0.162 4.121 3.960 -0.001 0.000 0.204 147 G HA3 0.162 4.121 3.960 -0.001 0.000 0.204 147 G C -0.514 174.382 174.900 -0.007 0.000 1.237 147 G CA -0.038 45.053 45.100 -0.015 0.000 1.060 147 G HN 1.399 nan 8.290 nan 0.000 0.514 148 S N -0.709 114.839 115.700 -0.253 0.000 2.532 148 S HA 0.820 5.290 4.470 -0.001 0.000 0.299 148 S C -1.386 172.992 174.600 -0.369 0.000 1.105 148 S CA -0.513 57.602 58.200 -0.140 0.000 1.018 148 S CB 1.086 64.232 63.200 -0.090 0.000 1.021 148 S HN 0.929 nan 8.310 nan 0.000 0.483 149 Y N 1.839 122.103 120.300 -0.061 0.000 2.373 149 Y HA 0.583 5.132 4.550 -0.001 0.000 0.336 149 Y C 0.828 176.717 175.900 -0.018 0.000 0.979 149 Y CA -0.749 57.253 58.100 -0.163 0.000 1.080 149 Y CB 2.158 40.422 38.460 -0.327 0.000 1.190 149 Y HN 0.843 nan 8.280 nan 0.000 0.446 150 G N 2.949 111.860 108.800 0.184 0.000 2.477 150 G HA2 0.555 4.515 3.960 -0.001 0.000 0.304 150 G HA3 0.555 4.515 3.960 -0.001 0.000 0.304 150 G C -2.873 172.203 174.900 0.293 0.000 1.175 150 G CA -1.868 43.353 45.100 0.201 0.000 0.907 150 G HN 0.303 nan 8.290 nan 0.000 0.509 151 P HA 0.289 nan 4.420 nan 0.000 0.276 151 P C -0.565 176.813 177.300 0.131 0.000 1.230 151 P CA -0.091 63.113 63.100 0.174 0.000 0.776 151 P CB 1.152 32.918 31.700 0.111 0.000 0.888 152 R N 0.624 121.173 120.500 0.082 0.000 2.728 152 R HA 0.677 5.017 4.340 -0.001 0.000 0.274 152 R C 0.202 176.466 176.300 -0.060 0.000 1.030 152 R CA -0.921 55.176 56.100 -0.005 0.000 0.876 152 R CB 0.038 30.310 30.300 -0.046 0.000 1.259 152 R HN 0.162 nan 8.270 nan 0.000 0.468 153 A N 0.313 123.089 122.820 -0.073 0.000 1.929 153 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 153 A C 0.706 178.207 177.584 -0.138 0.000 1.176 153 A CA 1.145 53.133 52.037 -0.081 0.000 0.628 153 A CB -0.468 18.495 19.000 -0.061 0.000 0.816 153 A HN 0.690 nan 8.150 nan 0.000 0.444 154 E N 1.086 121.169 120.200 -0.196 0.000 2.344 154 E HA 0.125 4.475 4.350 -0.001 0.000 0.270 154 E C -0.383 175.974 176.600 -0.404 0.000 1.021 154 E CA -0.299 55.949 56.400 -0.254 0.000 0.887 154 E CB 0.345 29.898 29.700 -0.245 0.000 0.997 154 E HN 0.494 nan 8.360 nan 0.000 0.429 155 E N 2.270 122.274 120.200 -0.327 0.000 2.438 155 E HA -0.030 4.319 4.350 -0.001 0.000 0.261 155 E C -0.947 175.329 176.600 -0.540 0.000 1.103 155 E CA 0.453 56.627 56.400 -0.377 0.000 0.959 155 E CB 0.491 30.041 29.700 -0.249 0.000 0.958 155 E HN 0.364 nan 8.360 nan 0.000 0.447 156 Y N 0.600 120.589 120.300 -0.519 0.000 2.496 156 Y HA 0.334 4.883 4.550 -0.001 0.000 0.331 156 Y C 0.153 175.735 175.900 -0.530 0.000 1.140 156 Y CA -0.512 57.245 58.100 -0.571 0.000 1.166 156 Y CB 1.548 39.411 38.460 -0.995 0.000 1.249 156 Y HN 0.391 nan 8.280 nan 0.000 0.479 157 E N 1.612 121.790 120.200 -0.038 0.000 2.356 157 E HA 0.510 4.860 4.350 -0.001 0.000 0.275 157 E C -1.706 174.985 176.600 0.152 0.000 0.904 157 E CA -0.860 55.507 56.400 -0.054 0.000 0.757 157 E CB 2.491 32.132 29.700 -0.098 0.000 1.232 157 E HN 0.410 nan 8.360 nan 0.000 0.442 158 F N -0.261 119.746 119.950 0.094 0.000 2.620 158 F HA 0.738 5.265 4.527 -0.001 0.000 0.320 158 F C -1.637 174.144 175.800 -0.033 0.000 1.069 158 F CA -1.251 56.792 58.000 0.072 0.000 0.953 158 F CB 0.940 40.019 39.000 0.132 0.000 1.322 158 F HN 0.233 nan 8.300 nan 0.000 0.479 159 L N 1.807 123.166 121.223 0.226 0.000 2.365 159 L HA 0.571 4.911 4.340 -0.001 0.000 0.273 159 L C 0.022 176.955 176.870 0.104 0.000 1.000 159 L CA -0.997 53.890 54.840 0.078 0.000 0.819 159 L CB 2.541 44.618 42.059 0.029 0.000 1.284 159 L HN 0.967 nan 8.230 nan 0.000 0.418 160 T N -0.174 114.375 114.554 -0.007 0.000 2.860 160 T HA 0.379 4.728 4.350 -0.001 0.000 0.299 160 T C -2.502 172.104 174.700 -0.157 0.000 1.045 160 T CA -1.557 60.395 62.100 -0.248 0.000 1.071 160 T CB 0.678 69.347 68.868 -0.331 0.000 0.985 160 T HN 0.211 nan 8.240 nan 0.000 0.537 161 P HA 0.198 nan 4.420 nan 0.000 0.269 161 P C -0.131 177.130 177.300 -0.065 0.000 1.209 161 P CA -0.598 62.469 63.100 -0.054 0.000 0.776 161 P CB 0.195 31.906 31.700 0.018 0.000 0.876 162 V N 2.796 122.677 119.914 -0.055 0.000 2.720 162 V HA -0.049 4.070 4.120 -0.001 0.000 0.307 162 V C 1.047 177.062 176.094 -0.133 0.000 1.071 162 V CA 0.902 63.146 62.300 -0.092 0.000 1.199 162 V CB -0.800 30.994 31.823 -0.047 0.000 0.900 162 V HN 0.700 nan 8.190 nan 0.000 0.494 163 E N 3.520 123.551 120.200 -0.283 0.000 2.423 163 E HA 0.742 5.091 4.350 -0.001 0.000 0.269 163 E C -1.207 175.221 176.600 -0.288 0.000 0.948 163 E CA -1.138 55.089 56.400 -0.288 0.000 0.802 163 E CB 2.361 31.856 29.700 -0.342 0.000 1.339 163 E HN 0.608 nan 8.360 nan 0.000 0.445 164 E N 0.039 120.166 120.200 -0.121 0.000 2.199 164 E HA 0.508 4.857 4.350 -0.001 0.000 0.269 164 E C -1.003 175.665 176.600 0.112 0.000 0.899 164 E CA -0.967 55.444 56.400 0.018 0.000 0.772 164 E CB 2.029 31.738 29.700 0.015 0.000 1.155 164 E HN 0.608 nan 8.360 nan 0.000 0.408 165 A N 4.372 127.332 122.820 0.233 0.000 2.483 165 A HA 0.274 4.594 4.320 -0.001 0.000 0.238 165 A C -2.033 175.565 177.584 0.024 0.000 1.070 165 A CA -0.892 51.233 52.037 0.146 0.000 0.770 165 A CB -0.293 18.743 19.000 0.060 0.000 1.008 165 A HN 0.383 nan 8.150 nan 0.000 0.497 166 P HA 0.311 nan 4.420 nan 0.000 0.275 166 P C -0.755 176.540 177.300 -0.009 0.000 1.266 166 P CA -0.239 62.846 63.100 -0.024 0.000 0.793 166 P CB 0.723 32.400 31.700 -0.039 0.000 1.074 167 K N -0.739 119.664 120.400 0.004 0.000 2.508 167 K HA 0.616 4.935 4.320 -0.001 0.000 0.260 167 K C -0.979 175.629 176.600 0.012 0.000 0.949 167 K CA -0.333 55.955 56.287 0.000 0.000 0.834 167 K CB 1.525 34.021 32.500 -0.006 0.000 1.365 167 K HN 0.881 nan 8.250 nan 0.000 0.437 168 G N 2.558 111.363 108.800 0.008 0.000 2.539 168 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.686 168 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.686 168 G C 0.122 175.032 174.900 0.016 0.000 1.258 168 G CA -0.149 44.957 45.100 0.010 0.000 0.846 168 G HN 0.597 nan 8.290 nan 0.000 0.647 169 M N 0.416 120.022 119.600 0.010 0.000 2.082 169 M HA -0.018 4.462 4.480 -0.001 0.000 0.258 169 M C 2.302 178.611 176.300 0.015 0.000 1.069 169 M CA 2.013 57.318 55.300 0.009 0.000 1.102 169 M CB -0.691 31.912 32.600 0.004 0.000 1.336 169 M HN 0.598 nan 8.290 nan 0.000 0.404 170 L N -0.261 120.972 121.223 0.017 0.000 2.551 170 L HA -0.053 4.286 4.340 -0.001 0.000 0.228 170 L C 2.151 179.044 176.870 0.038 0.000 1.153 170 L CA 0.486 55.336 54.840 0.017 0.000 0.851 170 L CB -0.583 41.484 42.059 0.013 0.000 0.959 170 L HN 0.351 nan 8.230 nan 0.000 0.451 171 A N -0.700 122.158 122.820 0.064 0.000 2.252 171 A HA 0.144 4.464 4.320 -0.001 0.000 0.213 171 A C 1.091 178.783 177.584 0.181 0.000 1.188 171 A CA -0.238 51.882 52.037 0.139 0.000 0.863 171 A CB 0.114 19.183 19.000 0.116 0.000 0.893 171 A HN 0.181 nan 8.150 nan 0.000 0.495 172 R N -0.432 120.125 120.500 0.095 0.000 2.641 172 R HA 0.470 4.809 4.340 -0.001 0.000 0.269 172 R C 0.782 177.122 176.300 0.067 0.000 1.074 172 R CA 0.992 57.145 56.100 0.088 0.000 1.133 172 R CB 0.385 30.706 30.300 0.035 0.000 1.029 172 R HN 0.581 nan 8.270 nan 0.000 0.488 173 G N 0.222 109.070 108.800 0.079 0.000 2.352 173 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.324 173 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.324 173 G C -1.001 173.924 174.900 0.041 0.000 1.249 173 G CA -0.384 44.727 45.100 0.018 0.000 1.053 173 G HN 0.697 nan 8.290 nan 0.000 0.492 174 S N -0.806 114.853 115.700 -0.069 0.000 2.578 174 S HA 0.808 5.278 4.470 -0.001 0.000 0.283 174 S C -0.970 173.506 174.600 -0.206 0.000 1.195 174 S CA -0.445 57.743 58.200 -0.020 0.000 1.050 174 S CB 1.676 64.865 63.200 -0.019 0.000 1.012 174 S HN 0.983 nan 8.310 nan 0.000 0.511 175 Y N 0.666 120.951 120.300 -0.026 0.000 2.442 175 Y HA 0.546 5.095 4.550 -0.001 0.000 0.344 175 Y C 0.386 176.239 175.900 -0.078 0.000 0.976 175 Y CA -0.735 57.344 58.100 -0.035 0.000 1.040 175 Y CB 2.328 40.761 38.460 -0.044 0.000 1.228 175 Y HN 0.935 nan 8.280 nan 0.000 0.451 176 S N 3.019 118.765 115.700 0.077 0.000 2.565 176 S HA 0.853 5.322 4.470 -0.001 0.000 0.290 176 S C -0.871 173.711 174.600 -0.029 0.000 1.150 176 S CA -0.657 57.528 58.200 -0.025 0.000 1.058 176 S CB 1.130 64.303 63.200 -0.044 0.000 1.032 176 S HN 0.545 nan 8.310 nan 0.000 0.510 177 I N 1.820 122.218 120.570 -0.287 0.000 2.447 177 I HA 0.374 4.543 4.170 -0.001 0.000 0.287 177 I C -0.414 175.566 176.117 -0.230 0.000 1.023 177 I CA -0.635 60.451 61.300 -0.358 0.000 1.083 177 I CB 2.059 39.486 38.000 -0.954 0.000 1.245 177 I HN 0.575 nan 8.210 nan 0.000 0.434 178 K N 4.747 125.141 120.400 -0.011 0.000 2.281 178 K HA 0.484 4.804 4.320 -0.001 0.000 0.272 178 K C -0.678 175.817 176.600 -0.175 0.000 1.048 178 K CA -0.366 55.889 56.287 -0.052 0.000 0.898 178 K CB 1.643 34.158 32.500 0.024 0.000 1.128 178 K HN 0.454 nan 8.250 nan 0.000 0.460 179 S N 2.620 118.112 115.700 -0.347 0.000 2.489 179 S HA 0.451 4.920 4.470 -0.001 0.000 0.291 179 S C -0.364 173.872 174.600 -0.608 0.000 1.151 179 S CA -0.750 57.080 58.200 -0.618 0.000 1.082 179 S CB 0.960 63.490 63.200 -1.116 0.000 1.019 179 S HN 0.446 nan 8.310 nan 0.000 0.492 180 R N 1.424 121.692 120.500 -0.387 0.000 2.621 180 R HA 0.446 4.785 4.340 -0.001 0.000 0.284 180 R C -1.628 174.808 176.300 0.227 0.000 0.998 180 R CA -0.499 55.555 56.100 -0.076 0.000 0.895 180 R CB 2.018 32.263 30.300 -0.092 0.000 1.195 180 R HN 0.639 nan 8.270 nan 0.000 0.450 181 F N 1.971 122.070 119.950 0.247 0.000 2.477 181 F HA 0.494 5.020 4.527 -0.001 0.000 0.335 181 F C -0.333 175.610 175.800 0.239 0.000 1.130 181 F CA -0.259 57.950 58.000 0.349 0.000 0.948 181 F CB 1.899 41.179 39.000 0.466 0.000 1.154 181 F HN 0.457 nan 8.300 nan 0.000 0.439 182 T N 3.098 117.627 114.554 -0.041 0.000 2.647 182 T HA 0.529 4.878 4.350 -0.001 0.000 0.295 182 T C -1.703 172.889 174.700 -0.179 0.000 1.126 182 T CA -0.293 61.709 62.100 -0.165 0.000 1.040 182 T CB 1.553 70.364 68.868 -0.095 0.000 1.472 182 T HN 0.771 nan 8.240 nan 0.000 0.500 183 D N -0.765 119.555 120.400 -0.132 0.000 2.921 183 D HA 0.374 5.014 4.640 -0.001 0.000 0.329 183 D C 0.179 176.455 176.300 -0.040 0.000 1.293 183 D CA -0.400 53.565 54.000 -0.058 0.000 0.964 183 D CB -0.248 40.566 40.800 0.023 0.000 1.435 183 D HN 0.328 nan 8.370 nan 0.000 0.548 184 D N -0.729 119.663 120.400 -0.014 0.000 2.182 184 D HA -0.091 4.548 4.640 -0.001 0.000 0.201 184 D C 0.471 176.760 176.300 -0.018 0.000 0.986 184 D CA 1.066 55.060 54.000 -0.011 0.000 0.847 184 D CB -0.067 40.734 40.800 0.002 0.000 0.942 184 D HN 0.333 nan 8.370 nan 0.000 0.467 185 D N 0.067 120.453 120.400 -0.023 0.000 2.328 185 D HA 0.012 4.651 4.640 -0.001 0.000 0.226 185 D C 0.458 176.724 176.300 -0.056 0.000 1.066 185 D CA 0.077 54.059 54.000 -0.030 0.000 0.861 185 D CB 0.209 40.998 40.800 -0.020 0.000 0.912 185 D HN 0.209 nan 8.370 nan 0.000 0.521 186 K N -0.452 119.905 120.400 -0.072 0.000 3.088 186 K HA -0.136 4.184 4.320 -0.001 0.000 0.273 186 K C -0.224 176.296 176.600 -0.133 0.000 1.111 186 K CA 0.482 56.717 56.287 -0.087 0.000 0.803 186 K CB -2.104 30.363 32.500 -0.055 0.000 1.226 186 K HN 0.094 nan 8.250 nan 0.000 0.485 187 T N 1.391 115.816 114.554 -0.214 0.000 2.916 187 T HA 0.003 4.352 4.350 -0.001 0.000 0.303 187 T C 0.218 174.673 174.700 -0.409 0.000 1.025 187 T CA -0.195 61.706 62.100 -0.331 0.000 1.142 187 T CB 0.718 69.279 68.868 -0.510 0.000 0.947 187 T HN 0.111 nan 8.240 nan 0.000 0.544 188 D N 1.530 121.784 120.400 -0.243 0.000 2.517 188 D HA 0.062 4.701 4.640 -0.001 0.000 0.220 188 D C 1.193 177.443 176.300 -0.084 0.000 1.158 188 D CA -0.266 53.661 54.000 -0.122 0.000 0.992 188 D CB 0.030 40.815 40.800 -0.025 0.000 1.058 188 D HN 0.505 nan 8.370 nan 0.000 0.516 189 H N 2.050 121.157 119.070 0.062 0.000 2.353 189 H HA 0.076 4.632 4.556 -0.001 0.000 0.300 189 H C 0.388 175.849 175.328 0.222 0.000 1.090 189 H CA 0.754 56.864 56.048 0.104 0.000 1.327 189 H CB 0.332 30.110 29.762 0.026 0.000 1.383 189 H HN 0.299 nan 8.280 nan 0.000 0.508 190 L N -0.685 120.803 121.223 0.441 0.000 2.643 190 L HA 0.297 4.636 4.340 -0.001 0.000 0.256 190 L C -1.219 175.989 176.870 0.563 0.000 0.931 190 L CA -0.262 54.861 54.840 0.472 0.000 0.895 190 L CB 2.262 44.612 42.059 0.484 0.000 1.430 190 L HN -0.168 nan 8.230 nan 0.000 0.419 191 S N 2.435 118.419 115.700 0.473 0.000 2.521 191 S HA 0.890 5.359 4.470 -0.001 0.000 0.295 191 S C -1.792 173.115 174.600 0.513 0.000 1.098 191 S CA -0.402 58.006 58.200 0.346 0.000 0.999 191 S CB 1.412 64.706 63.200 0.157 0.000 1.034 191 S HN 0.665 nan 8.310 nan 0.000 0.483 192 W N 1.485 122.919 121.300 0.223 0.000 3.146 192 W HA 0.754 5.414 4.660 -0.001 0.000 0.319 192 W C -1.565 175.159 176.519 0.343 0.000 1.258 192 W CA -0.720 56.785 57.345 0.267 0.000 1.189 192 W CB 0.653 30.297 29.460 0.306 0.000 1.412 192 W HN 0.600 nan 8.180 nan 0.000 0.567 193 E N 2.737 123.222 120.200 0.474 0.000 2.248 193 E HA 0.562 4.912 4.350 -0.001 0.000 0.267 193 E C -0.950 175.981 176.600 0.551 0.000 0.877 193 E CA -0.751 55.849 56.400 0.334 0.000 0.759 193 E CB 1.715 31.497 29.700 0.137 0.000 1.182 193 E HN 0.607 nan 8.360 nan 0.000 0.418 194 W N 2.472 123.884 121.300 0.186 0.000 3.018 194 W HA 0.559 5.219 4.660 -0.001 0.000 0.352 194 W C -1.482 175.089 176.519 0.088 0.000 1.230 194 W CA -0.880 56.554 57.345 0.150 0.000 1.162 194 W CB 0.399 29.965 29.460 0.177 0.000 1.483 194 W HN 0.348 nan 8.180 nan 0.000 0.584 195 N N 0.857 119.624 118.700 0.112 0.000 2.284 195 N HA 0.592 5.332 4.740 -0.001 0.000 0.289 195 N C -1.908 173.632 175.510 0.050 0.000 1.179 195 N CA -0.605 52.426 53.050 -0.031 0.000 0.774 195 N CB 2.750 41.246 38.487 0.015 0.000 1.548 195 N HN 0.147 nan 8.380 nan 0.000 0.473 196 L N 0.976 122.224 121.223 0.042 0.000 2.346 196 L HA 0.516 4.856 4.340 -0.001 0.000 0.274 196 L C -0.100 176.864 176.870 0.155 0.000 1.007 196 L CA -0.289 54.631 54.840 0.133 0.000 0.818 196 L CB 1.651 43.743 42.059 0.055 0.000 1.284 196 L HN 0.512 nan 8.230 nan 0.000 0.424 197 T N 4.417 119.058 114.554 0.146 0.000 2.833 197 T HA 0.532 4.881 4.350 -0.001 0.000 0.297 197 T C -0.145 174.612 174.700 0.095 0.000 1.015 197 T CA -0.381 61.796 62.100 0.128 0.000 0.963 197 T CB 0.749 69.674 68.868 0.095 0.000 0.955 197 T HN 0.135 nan 8.240 nan 0.000 0.449 198 I N 4.369 125.010 120.570 0.117 0.000 2.352 198 I HA 0.422 4.591 4.170 -0.001 0.000 0.290 198 I C 0.587 176.710 176.117 0.010 0.000 1.036 198 I CA -0.394 60.931 61.300 0.040 0.000 1.336 198 I CB 0.212 38.261 38.000 0.082 0.000 1.407 198 I HN 0.384 nan 8.210 nan 0.000 0.497 199 R N 5.056 125.516 120.500 -0.066 0.000 2.837 199 R HA 0.453 4.793 4.340 -0.001 0.000 0.271 199 R C 0.954 177.181 176.300 -0.121 0.000 0.993 199 R CA -0.902 55.157 56.100 -0.069 0.000 0.931 199 R CB 1.630 31.895 30.300 -0.057 0.000 1.206 199 R HN 0.471 nan 8.270 nan 0.000 0.474 200 R N 0.201 120.651 120.500 -0.082 0.000 2.120 200 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 200 R C -0.134 176.083 176.300 -0.138 0.000 1.123 200 R CA 1.547 57.592 56.100 -0.090 0.000 0.975 200 R CB 0.077 30.350 30.300 -0.045 0.000 0.866 200 R HN 0.539 nan 8.270 nan 0.000 0.446 201 D N -3.414 116.902 120.400 -0.139 0.000 2.596 201 D HA 0.110 4.749 4.640 -0.001 0.000 0.234 201 D C -0.262 175.967 176.300 -0.118 0.000 1.181 201 D CA -0.698 53.224 54.000 -0.131 0.000 0.856 201 D CB 0.725 41.522 40.800 -0.005 0.000 1.498 201 D HN -0.131 nan 8.370 nan 0.000 0.446 202 W N 1.134 122.447 121.300 0.023 0.000 2.402 202 W HA 0.038 4.698 4.660 -0.001 0.000 0.286 202 W C 1.986 178.521 176.519 0.026 0.000 1.221 202 W CA 1.085 58.444 57.345 0.024 0.000 1.257 202 W CB 0.197 29.667 29.460 0.017 0.000 1.120 202 W HN 0.463 nan 8.180 nan 0.000 0.551 203 K N -2.109 118.430 120.400 0.232 0.000 2.550 203 K HA 0.276 4.596 4.320 -0.001 0.000 0.205 203 K C -0.518 176.136 176.600 0.091 0.000 1.429 203 K CA 0.407 56.781 56.287 0.145 0.000 0.997 203 K CB 0.825 33.401 32.500 0.127 0.000 1.328 203 K HN -0.147 nan 8.250 nan 0.000 0.546 204 D N 0.000 120.448 120.400 0.081 0.000 6.856 204 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 204 D CA 0.000 54.031 54.000 0.052 0.000 0.868 204 D CB 0.000 40.825 40.800 0.041 0.000 0.688 204 D HN 0.000 nan 8.370 nan 0.000 0.683