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 2x21_1_M DATA FIRST_RESID 0 DATA SEQUENCE ADEIGDAAKK LGDASYAFAK EVDWNNGIFL QAPGKLQPLE ALKAIDKMIV DATA SEQUENCE MGAAADPKLL KAAAEAHHKA IGSVSGPNGV TSRADWDSVN AALGRVIASV DATA SEQUENCE PENMVMDVYD SVSKITDPKV PAYMKSLVNG ADAEKAYEGF LAFKDVVKKS DATA SEQUENCE Q 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.581 177.584 -0.005 0.000 1.274 0 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 0 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 1 D N -0.325 120.073 120.400 -0.004 0.000 2.677 1 D HA 0.449 5.123 4.640 0.056 0.000 0.298 1 D C 0.175 176.468 176.300 -0.012 0.000 1.250 1 D CA -0.400 53.593 54.000 -0.011 0.000 0.888 1 D CB 0.239 41.030 40.800 -0.015 0.000 1.397 1 D HN 0.149 nan 8.370 nan 0.000 0.461 2 E N -0.149 120.035 120.200 -0.027 0.000 2.152 2 E HA 0.048 4.431 4.350 0.056 0.000 0.192 2 E C 1.890 178.467 176.600 -0.038 0.000 0.983 2 E CA 0.514 56.893 56.400 -0.035 0.000 0.818 2 E CB -0.083 29.585 29.700 -0.054 0.000 0.758 2 E HN 0.519 nan 8.360 nan 0.000 0.467 3 I N 0.687 121.227 120.570 -0.051 0.000 2.286 3 I HA -0.183 4.021 4.170 0.056 0.000 0.248 3 I C 2.409 178.582 176.117 0.094 0.000 1.115 3 I CA 1.193 62.467 61.300 -0.044 0.000 1.392 3 I CB -0.422 37.532 38.000 -0.076 0.000 1.065 3 I HN 0.109 nan 8.210 nan 0.000 0.418 4 G N 0.471 109.305 108.800 0.055 0.000 2.446 4 G HA2 -0.276 3.718 3.960 0.056 0.000 0.217 4 G HA3 -0.276 3.718 3.960 0.056 0.000 0.217 4 G C 1.265 176.203 174.900 0.064 0.000 1.168 4 G CA 1.094 46.230 45.100 0.059 0.000 0.771 4 G HN 0.272 nan 8.290 nan 0.000 0.551 5 D N 0.880 121.306 120.400 0.044 0.000 2.117 5 D HA -0.024 4.650 4.640 0.056 0.000 0.197 5 D C 2.808 179.151 176.300 0.072 0.000 0.987 5 D CA 1.261 55.285 54.000 0.041 0.000 0.829 5 D CB -0.466 40.346 40.800 0.019 0.000 0.961 5 D HN 0.308 nan 8.370 nan 0.000 0.460 6 A N 0.895 123.777 122.820 0.104 0.000 1.930 6 A HA -0.006 4.347 4.320 0.056 0.000 0.217 6 A C 2.305 180.078 177.584 0.314 0.000 1.175 6 A CA 2.002 54.151 52.037 0.186 0.000 0.627 6 A CB -0.710 18.360 19.000 0.117 0.000 0.815 6 A HN 0.220 nan 8.150 nan 0.000 0.443 7 A N -0.116 122.901 122.820 0.329 0.000 1.940 7 A HA -0.221 4.133 4.320 0.056 0.000 0.219 7 A C 2.127 179.717 177.584 0.010 0.000 1.176 7 A CA 2.101 54.182 52.037 0.073 0.000 0.631 7 A CB -0.447 18.573 19.000 0.035 0.000 0.814 7 A HN 0.572 nan 8.150 nan 0.000 0.446 8 K N -0.125 120.304 120.400 0.048 0.000 2.057 8 K HA -0.126 4.228 4.320 0.056 0.000 0.206 8 K C 1.922 178.554 176.600 0.053 0.000 1.050 8 K CA 1.509 57.818 56.287 0.036 0.000 0.935 8 K CB -0.147 32.370 32.500 0.028 0.000 0.715 8 K HN 0.485 nan 8.250 nan 0.000 0.439 9 K N 0.569 121.008 120.400 0.066 0.000 2.097 9 K HA -0.138 4.216 4.320 0.056 0.000 0.205 9 K C 2.072 178.721 176.600 0.082 0.000 1.050 9 K CA 0.924 57.254 56.287 0.071 0.000 0.938 9 K CB -0.182 32.360 32.500 0.070 0.000 0.718 9 K HN 0.082 nan 8.250 nan 0.000 0.442 10 L N 1.276 122.542 121.223 0.072 0.000 2.042 10 L HA -0.102 4.271 4.340 0.056 0.000 0.210 10 L C 2.114 179.068 176.870 0.141 0.000 1.076 10 L CA 2.048 56.912 54.840 0.041 0.000 0.749 10 L CB -1.022 40.913 42.059 -0.207 0.000 0.893 10 L HN 0.193 nan 8.230 nan 0.000 0.432 11 G N -1.241 107.653 108.800 0.157 0.000 2.418 11 G HA2 -0.273 3.721 3.960 0.056 0.000 0.217 11 G HA3 -0.273 3.721 3.960 0.056 0.000 0.217 11 G C 1.269 176.307 174.900 0.230 0.000 1.158 11 G CA 0.823 46.104 45.100 0.302 0.000 0.771 11 G HN 0.433 nan 8.290 nan 0.000 0.545 12 D N 0.960 121.445 120.400 0.142 0.000 2.149 12 D HA -0.042 4.632 4.640 0.056 0.000 0.198 12 D C 2.726 179.106 176.300 0.133 0.000 0.990 12 D CA 1.274 55.344 54.000 0.116 0.000 0.839 12 D CB -0.319 40.529 40.800 0.079 0.000 0.948 12 D HN 0.339 nan 8.370 nan 0.000 0.460 13 A N 0.163 123.068 122.820 0.142 0.000 2.016 13 A HA -0.022 4.332 4.320 0.056 0.000 0.217 13 A C 2.104 179.793 177.584 0.176 0.000 1.162 13 A CA 1.641 53.758 52.037 0.134 0.000 0.662 13 A CB 0.012 19.079 19.000 0.112 0.000 0.812 13 A HN 0.281 nan 8.150 nan 0.000 0.450 14 S N -3.383 112.475 115.700 0.262 0.000 2.632 14 S HA 0.102 4.606 4.470 0.056 0.000 0.237 14 S C 1.425 176.206 174.600 0.303 0.000 1.037 14 S CA 0.225 58.636 58.200 0.351 0.000 1.009 14 S CB -0.576 62.937 63.200 0.521 0.000 0.974 14 S HN 0.405 nan 8.310 nan 0.000 0.544 15 Y N 2.879 123.193 120.300 0.024 0.000 2.373 15 Y HA 0.340 4.923 4.550 0.056 0.000 0.293 15 Y C 2.411 178.192 175.900 -0.200 0.000 1.129 15 Y CA 0.420 58.336 58.100 -0.306 0.000 1.226 15 Y CB -0.648 37.669 38.460 -0.238 0.000 1.000 15 Y HN 0.379 nan 8.280 nan 0.000 0.549 16 A N 0.080 122.855 122.820 -0.074 0.000 1.908 16 A HA -0.250 4.104 4.320 0.056 0.000 0.218 16 A C 2.169 179.675 177.584 -0.129 0.000 1.181 16 A CA 1.743 53.705 52.037 -0.125 0.000 0.627 16 A CB -1.553 17.448 19.000 0.002 0.000 0.818 16 A HN 0.625 nan 8.150 nan 0.000 0.445 17 F N 1.112 120.970 119.950 -0.152 0.000 2.102 17 F HA -0.082 4.477 4.527 0.054 0.000 0.298 17 F C 2.440 178.118 175.800 -0.204 0.000 1.105 17 F CA 1.424 59.350 58.000 -0.124 0.000 1.239 17 F CB -0.483 38.510 39.000 -0.012 0.000 0.991 17 F HN 0.236 nan 8.300 nan 0.000 0.474 18 A N 0.507 123.050 122.820 -0.462 0.000 1.933 18 A HA -0.200 4.154 4.320 0.056 0.000 0.218 18 A C 2.216 179.526 177.584 -0.456 0.000 1.175 18 A CA 1.796 53.453 52.037 -0.632 0.000 0.628 18 A CB -0.708 17.381 19.000 -1.518 0.000 0.814 18 A HN 0.515 nan 8.150 nan 0.000 0.444 19 K N -0.405 119.614 120.400 -0.635 0.000 2.283 19 K HA -0.110 4.244 4.320 0.056 0.000 0.202 19 K C 1.610 178.030 176.600 -0.299 0.000 1.048 19 K CA 1.405 57.419 56.287 -0.454 0.000 0.948 19 K CB -0.083 32.123 32.500 -0.491 0.000 0.742 19 K HN 0.632 nan 8.250 nan 0.000 0.458 20 E N 0.537 120.519 120.200 -0.362 0.000 2.299 20 E HA -0.012 4.372 4.350 0.056 0.000 0.193 20 E C 0.046 176.395 176.600 -0.418 0.000 0.998 20 E CA 0.046 56.250 56.400 -0.327 0.000 0.851 20 E CB 0.399 29.933 29.700 -0.277 0.000 0.795 20 E HN -0.063 nan 8.360 nan 0.000 0.492 21 V N 2.549 122.076 119.914 -0.645 0.000 2.637 21 V HA -0.031 4.123 4.120 0.056 0.000 0.296 21 V C 0.124 175.788 176.094 -0.718 0.000 1.046 21 V CA -0.149 61.640 62.300 -0.852 0.000 1.066 21 V CB 0.990 31.881 31.823 -1.554 0.000 0.968 21 V HN 0.085 nan 8.190 nan 0.000 0.483 22 D N 3.875 124.006 120.400 -0.447 0.000 2.453 22 D HA 0.123 4.797 4.640 0.056 0.000 0.223 22 D C 0.515 176.766 176.300 -0.082 0.000 1.183 22 D CA -0.328 53.549 54.000 -0.205 0.000 0.933 22 D CB 0.320 41.055 40.800 -0.107 0.000 1.038 22 D HN 0.534 nan 8.370 nan 0.000 0.513 23 W N 2.168 123.521 121.300 0.089 0.000 2.525 23 W HA -0.003 4.682 4.660 0.043 0.000 0.259 23 W C 1.465 178.105 176.519 0.202 0.000 1.253 23 W CA -0.211 57.208 57.345 0.123 0.000 1.262 23 W CB -0.016 29.447 29.460 0.005 0.000 1.122 23 W HN 0.348 nan 8.180 nan 0.000 0.607 24 N N 0.608 119.490 118.700 0.303 0.000 2.383 24 N HA -0.056 4.718 4.740 0.056 0.000 0.192 24 N C 0.155 175.748 175.510 0.139 0.000 1.141 24 N CA 0.333 53.506 53.050 0.205 0.000 0.851 24 N CB -0.403 38.162 38.487 0.130 0.000 0.976 24 N HN 0.084 nan 8.380 nan 0.000 0.465 25 N N 0.855 119.630 118.700 0.124 0.000 2.492 25 N HA 0.012 4.786 4.740 0.056 0.000 0.262 25 N C 1.237 176.688 175.510 -0.099 0.000 1.202 25 N CA 0.201 53.202 53.050 -0.082 0.000 0.926 25 N CB 0.985 39.294 38.487 -0.297 0.000 1.078 25 N HN 0.119 nan 8.380 nan 0.000 0.454 26 G N 3.382 112.122 108.800 -0.099 0.000 2.650 26 G HA2 -0.124 3.869 3.960 0.056 0.000 0.214 26 G HA3 -0.124 3.869 3.960 0.056 0.000 0.214 26 G C 1.464 176.289 174.900 -0.126 0.000 1.136 26 G CA -0.065 45.005 45.100 -0.051 0.000 0.789 26 G HN 0.745 nan 8.290 nan 0.000 0.536 27 I N -0.153 120.225 120.570 -0.321 0.000 2.567 27 I HA -0.109 4.094 4.170 0.056 0.000 0.257 27 I C 1.607 177.548 176.117 -0.292 0.000 1.184 27 I CA 0.775 61.870 61.300 -0.342 0.000 1.451 27 I CB 0.024 37.770 38.000 -0.424 0.000 1.089 27 I HN 0.155 nan 8.210 nan 0.000 0.441 28 F N -0.436 119.540 119.950 0.043 0.000 2.604 28 F HA -0.102 4.440 4.527 0.025 0.000 0.298 28 F C 1.814 177.647 175.800 0.056 0.000 1.131 28 F CA 0.423 58.457 58.000 0.057 0.000 1.457 28 F CB -0.600 38.449 39.000 0.081 0.000 1.095 28 F HN 0.095 nan 8.300 nan 0.000 0.574 29 L N -0.247 121.067 121.223 0.152 0.000 2.446 29 L HA 0.110 4.484 4.340 0.056 0.000 0.219 29 L C 0.953 177.864 176.870 0.069 0.000 1.116 29 L CA 0.830 55.736 54.840 0.110 0.000 0.844 29 L CB -0.605 41.501 42.059 0.078 0.000 0.970 29 L HN 0.035 nan 8.230 nan 0.000 0.457 30 Q N 0.177 120.003 119.800 0.043 0.000 2.340 30 Q HA 0.463 4.836 4.340 0.056 0.000 0.249 30 Q C 0.286 176.309 176.000 0.038 0.000 0.957 30 Q CA -0.057 55.758 55.803 0.019 0.000 0.882 30 Q CB 0.976 29.705 28.738 -0.016 0.000 1.235 30 Q HN 0.382 nan 8.270 nan 0.000 0.439 31 A N 3.432 126.267 122.820 0.024 0.000 2.483 31 A HA 0.172 4.526 4.320 0.056 0.000 0.238 31 A C -1.883 175.716 177.584 0.025 0.000 1.070 31 A CA -0.964 51.089 52.037 0.027 0.000 0.770 31 A CB -0.277 18.731 19.000 0.013 0.000 1.008 31 A HN 0.539 nan 8.150 nan 0.000 0.497 32 P HA 0.340 nan 4.420 nan 0.000 0.230 32 P C 0.568 177.874 177.300 0.010 0.000 1.791 32 P CA 1.194 64.316 63.100 0.036 0.000 1.020 32 P CB -0.383 31.349 31.700 0.053 0.000 1.977 33 G N 1.774 110.570 108.800 -0.007 0.000 2.317 33 G HA2 -0.126 3.868 3.960 0.056 0.000 0.196 33 G HA3 -0.126 3.868 3.960 0.056 0.000 0.196 33 G C -1.140 173.749 174.900 -0.019 0.000 1.255 33 G CA -0.818 44.270 45.100 -0.019 0.000 1.243 33 G HN 0.301 nan 8.290 nan 0.000 0.535 34 K N 0.434 120.824 120.400 -0.017 0.000 2.249 34 K HA 0.479 4.832 4.320 0.056 0.000 0.280 34 K C 0.110 176.705 176.600 -0.009 0.000 1.033 34 K CA -0.473 55.805 56.287 -0.015 0.000 0.946 34 K CB 1.883 34.374 32.500 -0.015 0.000 1.005 34 K HN 0.446 nan 8.250 nan 0.000 0.469 35 L N 3.546 124.764 121.223 -0.007 0.000 2.410 35 L HA -0.012 4.362 4.340 0.056 0.000 0.273 35 L C -0.336 176.533 176.870 -0.002 0.000 1.144 35 L CA 0.420 55.259 54.840 -0.001 0.000 0.863 35 L CB 0.197 42.255 42.059 -0.000 0.000 1.140 35 L HN 0.589 nan 8.230 nan 0.000 0.463 36 Q N 5.949 125.749 119.800 0.000 0.000 2.932 36 Q HA 0.224 4.598 4.340 0.056 0.000 0.248 36 Q C -1.950 174.051 176.000 0.002 0.000 0.982 36 Q CA -1.554 54.249 55.803 -0.001 0.000 0.730 36 Q CB 1.413 30.149 28.738 -0.003 0.000 1.249 36 Q HN 0.471 nan 8.270 nan 0.000 0.476 37 P HA -0.218 nan 4.420 nan 0.000 0.216 37 P C 0.907 178.210 177.300 0.005 0.000 1.150 37 P CA 1.296 64.399 63.100 0.005 0.000 0.843 37 P CB 0.333 32.035 31.700 0.005 0.000 0.787 38 L N -1.128 120.097 121.223 0.003 0.000 2.109 38 L HA -0.144 4.230 4.340 0.056 0.000 0.207 38 L C 2.264 179.137 176.870 0.004 0.000 1.086 38 L CA 1.462 56.305 54.840 0.004 0.000 0.760 38 L CB -0.855 41.206 42.059 0.003 0.000 0.910 38 L HN -0.061 nan 8.230 nan 0.000 0.437 39 E N 0.382 120.584 120.200 0.002 0.000 2.152 39 E HA -0.121 4.263 4.350 0.056 0.000 0.192 39 E C 2.265 178.868 176.600 0.004 0.000 0.983 39 E CA 1.176 57.577 56.400 0.002 0.000 0.818 39 E CB -0.154 29.545 29.700 -0.002 0.000 0.758 39 E HN 0.419 nan 8.360 nan 0.000 0.467 40 A N 0.415 123.238 122.820 0.005 0.000 1.929 40 A HA -0.103 4.251 4.320 0.056 0.000 0.216 40 A C 2.082 179.673 177.584 0.011 0.000 1.176 40 A CA 0.849 52.892 52.037 0.009 0.000 0.628 40 A CB -0.492 18.515 19.000 0.012 0.000 0.816 40 A HN 0.272 nan 8.150 nan 0.000 0.444 41 L N -0.020 121.209 121.223 0.010 0.000 2.083 41 L HA -0.140 4.234 4.340 0.056 0.000 0.209 41 L C 2.199 179.076 176.870 0.012 0.000 1.083 41 L CA 2.096 56.943 54.840 0.011 0.000 0.752 41 L CB -0.442 41.623 42.059 0.009 0.000 0.899 41 L HN 0.327 nan 8.230 nan 0.000 0.433 42 K N -0.680 119.726 120.400 0.010 0.000 2.074 42 K HA -0.189 4.164 4.320 0.056 0.000 0.209 42 K C 2.060 178.669 176.600 0.014 0.000 1.048 42 K CA 1.533 57.827 56.287 0.011 0.000 0.926 42 K CB -0.406 32.099 32.500 0.009 0.000 0.713 42 K HN 0.504 nan 8.250 nan 0.000 0.444 43 A N 1.263 124.092 122.820 0.014 0.000 1.898 43 A HA -0.120 4.234 4.320 0.056 0.000 0.216 43 A C 2.018 179.616 177.584 0.023 0.000 1.181 43 A CA 1.087 53.136 52.037 0.018 0.000 0.620 43 A CB -0.338 18.671 19.000 0.015 0.000 0.819 43 A HN 0.096 nan 8.150 nan 0.000 0.442 44 I N 0.519 121.102 120.570 0.020 0.000 2.315 44 I HA -0.177 4.026 4.170 0.056 0.000 0.248 44 I C 2.105 178.234 176.117 0.020 0.000 1.117 44 I CA 1.814 63.127 61.300 0.021 0.000 1.404 44 I CB -1.452 36.559 38.000 0.019 0.000 1.071 44 I HN 0.348 nan 8.210 nan 0.000 0.419 45 D N 1.309 121.720 120.400 0.018 0.000 2.104 45 D HA -0.207 4.467 4.640 0.056 0.000 0.194 45 D C 2.066 178.378 176.300 0.020 0.000 0.994 45 D CA 1.374 55.384 54.000 0.016 0.000 0.830 45 D CB 0.164 40.972 40.800 0.014 0.000 0.959 45 D HN -0.015 nan 8.370 nan 0.000 0.452 46 K N -0.188 120.226 120.400 0.024 0.000 2.103 46 K HA -0.092 4.261 4.320 0.056 0.000 0.207 46 K C 2.269 178.888 176.600 0.032 0.000 1.048 46 K CA 0.879 57.184 56.287 0.030 0.000 0.930 46 K CB -0.488 32.034 32.500 0.036 0.000 0.716 46 K HN 0.391 nan 8.250 nan 0.000 0.444 47 M N -0.089 119.530 119.600 0.032 0.000 2.200 47 M HA -0.049 4.465 4.480 0.056 0.000 0.265 47 M C 2.163 178.477 176.300 0.023 0.000 1.066 47 M CA 1.242 56.561 55.300 0.032 0.000 1.127 47 M CB -0.313 32.306 32.600 0.032 0.000 1.379 47 M HN -0.019 nan 8.290 nan 0.000 0.420 48 I N -0.506 120.075 120.570 0.019 0.000 2.226 48 I HA -0.249 3.955 4.170 0.056 0.000 0.245 48 I C 2.314 178.440 176.117 0.014 0.000 1.100 48 I CA 0.977 62.286 61.300 0.014 0.000 1.374 48 I CB -0.432 37.575 38.000 0.012 0.000 1.057 48 I HN 0.065 nan 8.210 nan 0.000 0.413 49 V N 0.511 120.435 119.914 0.017 0.000 2.343 49 V HA -0.343 3.811 4.120 0.056 0.000 0.247 49 V C 2.441 178.545 176.094 0.017 0.000 1.051 49 V CA 2.189 64.498 62.300 0.016 0.000 1.036 49 V CB -0.442 31.392 31.823 0.018 0.000 0.654 49 V HN 0.468 nan 8.190 nan 0.000 0.451 50 M N 0.317 119.930 119.600 0.021 0.000 2.086 50 M HA -0.106 4.408 4.480 0.056 0.000 0.261 50 M C 2.055 178.365 176.300 0.018 0.000 1.067 50 M CA 2.370 57.684 55.300 0.023 0.000 1.116 50 M CB -0.636 31.983 32.600 0.032 0.000 1.348 50 M HN 0.371 nan 8.290 nan 0.000 0.407 51 G N -0.526 108.283 108.800 0.016 0.000 2.418 51 G HA2 -0.180 3.814 3.960 0.056 0.000 0.217 51 G HA3 -0.180 3.814 3.960 0.056 0.000 0.217 51 G C 1.481 176.385 174.900 0.008 0.000 1.158 51 G CA 0.909 46.015 45.100 0.010 0.000 0.771 51 G HN 0.642 nan 8.290 nan 0.000 0.545 52 A N 0.816 123.640 122.820 0.008 0.000 1.969 52 A HA 0.379 4.733 4.320 0.056 0.000 0.218 52 A C 2.640 180.228 177.584 0.006 0.000 1.169 52 A CA 1.997 54.038 52.037 0.006 0.000 0.635 52 A CB -0.428 18.576 19.000 0.007 0.000 0.810 52 A HN 0.741 nan 8.150 nan 0.000 0.445 53 A N -0.680 122.145 122.820 0.008 0.000 2.132 53 A HA 0.589 4.943 4.320 0.056 0.000 0.213 53 A C 1.391 178.979 177.584 0.006 0.000 1.154 53 A CA 0.733 52.774 52.037 0.007 0.000 0.753 53 A CB -0.660 18.345 19.000 0.008 0.000 0.826 53 A HN 0.891 nan 8.150 nan 0.000 0.469 54 A N 0.413 123.238 122.820 0.007 0.000 2.386 54 A HA 0.367 4.721 4.320 0.056 0.000 0.248 54 A C 0.048 177.635 177.584 0.005 0.000 1.082 54 A CA -0.281 51.760 52.037 0.007 0.000 0.789 54 A CB 0.049 19.055 19.000 0.010 0.000 1.025 54 A HN 0.342 nan 8.150 nan 0.000 0.490 55 D N 1.837 122.239 120.400 0.004 0.000 2.434 55 D HA 0.091 4.765 4.640 0.056 0.000 0.252 55 D C -1.577 174.725 176.300 0.004 0.000 1.185 55 D CA -1.179 52.822 54.000 0.002 0.000 0.886 55 D CB 0.995 41.796 40.800 0.001 0.000 1.148 55 D HN 0.110 nan 8.370 nan 0.000 0.483 56 P HA -0.138 nan 4.420 nan 0.000 0.215 56 P C 1.048 178.350 177.300 0.004 0.000 1.153 56 P CA 1.542 64.644 63.100 0.002 0.000 0.853 56 P CB 0.293 31.994 31.700 0.001 0.000 0.788 57 K N -0.813 119.589 120.400 0.004 0.000 2.147 57 K HA -0.071 4.283 4.320 0.056 0.000 0.205 57 K C 1.977 178.583 176.600 0.009 0.000 1.049 57 K CA 1.085 57.376 56.287 0.006 0.000 0.936 57 K CB -0.562 31.941 32.500 0.004 0.000 0.722 57 K HN 0.197 nan 8.250 nan 0.000 0.446 58 L N 0.711 121.940 121.223 0.010 0.000 2.179 58 L HA -0.100 4.274 4.340 0.056 0.000 0.208 58 L C 2.254 179.135 176.870 0.019 0.000 1.096 58 L CA 0.645 55.493 54.840 0.015 0.000 0.779 58 L CB -0.364 41.702 42.059 0.013 0.000 0.922 58 L HN 0.159 nan 8.230 nan 0.000 0.443 59 L N 0.149 121.380 121.223 0.013 0.000 2.012 59 L HA -0.266 4.108 4.340 0.056 0.000 0.210 59 L C 2.753 179.630 176.870 0.011 0.000 1.073 59 L CA 1.538 56.383 54.840 0.009 0.000 0.748 59 L CB -0.525 41.535 42.059 0.002 0.000 0.891 59 L HN 0.282 nan 8.230 nan 0.000 0.431 60 K N 0.280 120.686 120.400 0.010 0.000 2.044 60 K HA -0.239 4.115 4.320 0.056 0.000 0.210 60 K C 2.098 178.713 176.600 0.026 0.000 1.049 60 K CA 1.666 57.961 56.287 0.013 0.000 0.927 60 K CB -0.131 32.375 32.500 0.009 0.000 0.713 60 K HN 0.287 nan 8.250 nan 0.000 0.443 61 A N 0.892 123.729 122.820 0.028 0.000 1.933 61 A HA -0.094 4.260 4.320 0.056 0.000 0.218 61 A C 2.313 179.933 177.584 0.061 0.000 1.175 61 A CA 1.847 53.907 52.037 0.038 0.000 0.628 61 A CB -0.771 18.246 19.000 0.028 0.000 0.814 61 A HN 0.514 nan 8.150 nan 0.000 0.444 62 A N -0.030 122.830 122.820 0.067 0.000 1.908 62 A HA 0.115 4.469 4.320 0.056 0.000 0.218 62 A C 2.518 180.207 177.584 0.175 0.000 1.181 62 A CA 2.226 54.337 52.037 0.122 0.000 0.627 62 A CB -1.052 17.999 19.000 0.085 0.000 0.818 62 A HN 1.065 nan 8.150 nan 0.000 0.445 63 A N -0.155 122.709 122.820 0.074 0.000 1.877 63 A HA -0.189 4.164 4.320 0.056 0.000 0.216 63 A C 1.907 179.571 177.584 0.133 0.000 1.186 63 A CA 1.626 53.702 52.037 0.064 0.000 0.620 63 A CB -0.625 18.381 19.000 0.011 0.000 0.822 63 A HN 0.636 nan 8.150 nan 0.000 0.443 64 E N -0.212 120.051 120.200 0.105 0.000 2.097 64 E HA -0.224 4.160 4.350 0.056 0.000 0.196 64 E C 2.297 178.977 176.600 0.133 0.000 1.000 64 E CA 1.192 57.665 56.400 0.122 0.000 0.804 64 E CB -0.346 29.401 29.700 0.078 0.000 0.740 64 E HN 0.633 nan 8.360 nan 0.000 0.454 65 A N 1.044 123.927 122.820 0.105 0.000 1.930 65 A HA -0.190 4.163 4.320 0.056 0.000 0.217 65 A C 1.699 179.277 177.584 -0.010 0.000 1.175 65 A CA 1.618 53.672 52.037 0.028 0.000 0.627 65 A CB -0.664 18.327 19.000 -0.015 0.000 0.815 65 A HN 0.229 nan 8.150 nan 0.000 0.443 66 H N -2.044 117.029 119.070 0.005 0.000 2.389 66 H HA -0.084 4.506 4.556 0.057 0.000 0.299 66 H C 2.012 177.358 175.328 0.030 0.000 1.081 66 H CA 1.694 57.742 56.048 0.000 0.000 1.345 66 H CB -0.345 29.417 29.762 0.002 0.000 1.393 66 H HN 0.772 nan 8.280 nan 0.000 0.520 67 H N 1.123 120.254 119.070 0.102 0.000 2.352 67 H HA -0.115 4.474 4.556 0.054 0.000 0.299 67 H C 2.249 177.589 175.328 0.021 0.000 1.097 67 H CA 2.056 58.133 56.048 0.049 0.000 1.311 67 H CB 0.080 29.864 29.762 0.036 0.000 1.377 67 H HN 0.239 nan 8.280 nan 0.000 0.504 68 K N -0.266 120.024 120.400 -0.183 0.000 2.057 68 K HA -0.083 4.271 4.320 0.056 0.000 0.207 68 K C 2.299 178.800 176.600 -0.164 0.000 1.049 68 K CA 1.023 57.178 56.287 -0.221 0.000 0.931 68 K CB -0.286 32.156 32.500 -0.098 0.000 0.714 68 K HN 0.355 nan 8.250 nan 0.000 0.440 69 A N 1.307 124.054 122.820 -0.121 0.000 1.933 69 A HA -0.118 4.236 4.320 0.056 0.000 0.218 69 A C 2.027 179.554 177.584 -0.094 0.000 1.175 69 A CA 1.287 53.257 52.037 -0.111 0.000 0.628 69 A CB -0.520 18.384 19.000 -0.161 0.000 0.814 69 A HN 0.348 nan 8.150 nan 0.000 0.444 70 I N -0.227 120.295 120.570 -0.081 0.000 2.286 70 I HA -0.210 3.993 4.170 0.056 0.000 0.248 70 I C 2.594 178.666 176.117 -0.074 0.000 1.115 70 I CA 1.082 62.350 61.300 -0.053 0.000 1.392 70 I CB -0.527 37.474 38.000 0.001 0.000 1.065 70 I HN 0.401 nan 8.210 nan 0.000 0.418 71 G N 0.040 108.758 108.800 -0.137 0.000 2.470 71 G HA2 -0.219 3.775 3.960 0.056 0.000 0.220 71 G HA3 -0.219 3.775 3.960 0.056 0.000 0.220 71 G C 1.495 176.352 174.900 -0.072 0.000 1.121 71 G CA 1.055 46.083 45.100 -0.120 0.000 0.766 71 G HN 0.530 nan 8.290 nan 0.000 0.553 72 S N -0.622 115.038 115.700 -0.066 0.000 2.593 72 S HA 0.363 4.866 4.470 0.056 0.000 0.236 72 S C 0.419 175.004 174.600 -0.025 0.000 0.991 72 S CA -0.458 57.717 58.200 -0.041 0.000 0.963 72 S CB 0.511 63.686 63.200 -0.042 0.000 0.865 72 S HN -0.036 nan 8.310 nan 0.000 0.488 73 V N 3.872 123.768 119.914 -0.030 0.000 2.644 73 V HA 0.340 4.493 4.120 0.056 0.000 0.305 73 V C 0.593 176.685 176.094 -0.003 0.000 1.053 73 V CA 0.966 63.254 62.300 -0.020 0.000 1.186 73 V CB -0.065 31.746 31.823 -0.019 0.000 0.895 73 V HN 0.830 nan 8.190 nan 0.000 0.490 74 S N 3.214 118.918 115.700 0.006 0.000 2.588 74 S HA 0.898 5.402 4.470 0.056 0.000 0.269 74 S C -0.323 174.285 174.600 0.014 0.000 1.157 74 S CA 0.013 58.219 58.200 0.011 0.000 0.824 74 S CB 1.804 65.009 63.200 0.010 0.000 1.126 74 S HN 2.319 nan 8.310 nan 0.000 0.464 75 G N 1.361 110.168 108.800 0.012 0.000 2.757 75 G HA2 0.014 4.008 3.960 0.056 0.000 0.638 75 G HA3 0.014 4.008 3.960 0.056 0.000 0.638 75 G C -2.227 172.682 174.900 0.015 0.000 1.344 75 G CA -0.189 44.916 45.100 0.008 0.000 0.855 75 G HN 0.858 nan 8.290 nan 0.000 0.537 76 P HA 0.149 nan 4.420 nan 0.000 0.249 76 P C 0.835 178.151 177.300 0.028 0.000 1.229 76 P CA 0.650 63.757 63.100 0.012 0.000 0.788 76 P CB 0.155 31.854 31.700 -0.002 0.000 1.072 77 N N -0.517 118.209 118.700 0.043 0.000 2.205 77 N HA 0.200 4.974 4.740 0.056 0.000 0.201 77 N C 1.094 176.733 175.510 0.215 0.000 1.128 77 N CA 0.700 53.801 53.050 0.086 0.000 0.867 77 N CB -0.018 38.493 38.487 0.040 0.000 0.996 77 N HN 0.070 nan 8.380 nan 0.000 0.503 78 G N 0.308 109.194 108.800 0.142 0.000 2.198 78 G HA2 -0.249 3.745 3.960 0.056 0.000 0.260 78 G HA3 -0.249 3.745 3.960 0.056 0.000 0.260 78 G C -0.054 174.881 174.900 0.057 0.000 1.025 78 G CA 0.460 45.637 45.100 0.128 0.000 0.769 78 G HN 0.294 nan 8.290 nan 0.000 0.507 79 V N 0.706 120.650 119.914 0.050 0.000 2.530 79 V HA 0.608 4.761 4.120 0.056 0.000 0.282 79 V C 1.368 177.420 176.094 -0.070 0.000 1.048 79 V CA 0.722 62.963 62.300 -0.099 0.000 0.997 79 V CB 1.307 33.076 31.823 -0.089 0.000 0.987 79 V HN 0.547 nan 8.190 nan 0.000 0.477 80 T N 4.608 119.103 114.554 -0.098 0.000 2.748 80 T HA 0.179 4.563 4.350 0.056 0.000 0.304 80 T C 0.629 175.391 174.700 0.102 0.000 1.041 80 T CA 0.268 62.363 62.100 -0.008 0.000 1.033 80 T CB 0.495 69.347 68.868 -0.026 0.000 0.995 80 T HN 1.224 nan 8.240 nan 0.000 0.536 81 S N 1.901 117.629 115.700 0.046 0.000 2.576 81 S HA 0.141 4.645 4.470 0.056 0.000 0.272 81 S C 1.276 175.798 174.600 -0.130 0.000 1.352 81 S CA -0.432 57.774 58.200 0.009 0.000 1.021 81 S CB 0.739 63.917 63.200 -0.036 0.000 0.887 81 S HN 0.790 nan 8.310 nan 0.000 0.542 82 R N 2.234 122.453 120.500 -0.469 0.000 2.091 82 R HA -0.085 4.288 4.340 0.056 0.000 0.238 82 R C 2.315 178.425 176.300 -0.317 0.000 1.136 82 R CA 2.260 57.807 56.100 -0.921 0.000 0.959 82 R CB -1.444 28.298 30.300 -0.929 0.000 0.856 82 R HN 0.857 nan 8.270 nan 0.000 0.437 83 A N 0.394 123.104 122.820 -0.183 0.000 1.902 83 A HA -0.149 4.204 4.320 0.056 0.000 0.217 83 A C 1.756 179.303 177.584 -0.062 0.000 1.181 83 A CA 1.895 53.874 52.037 -0.096 0.000 0.623 83 A CB -0.559 18.397 19.000 -0.073 0.000 0.818 83 A HN 0.449 nan 8.150 nan 0.000 0.443 84 D N -1.599 118.770 120.400 -0.050 0.000 2.194 84 D HA -0.122 4.551 4.640 0.056 0.000 0.204 84 D C 1.674 177.968 176.300 -0.010 0.000 0.964 84 D CA 0.456 54.429 54.000 -0.046 0.000 0.846 84 D CB -0.400 40.368 40.800 -0.052 0.000 0.962 84 D HN 0.730 nan 8.370 nan 0.000 0.490 85 W N 2.213 123.410 121.300 -0.170 0.000 2.317 85 W HA -0.229 4.461 4.660 0.051 0.000 0.318 85 W C 1.141 177.577 176.519 -0.138 0.000 1.227 85 W CA 1.413 58.677 57.345 -0.135 0.000 1.269 85 W CB -0.005 29.435 29.460 -0.035 0.000 1.155 85 W HN -0.069 nan 8.180 nan 0.000 0.484 86 D N -0.045 120.355 120.400 -0.001 0.000 2.123 86 D HA -0.162 4.512 4.640 0.056 0.000 0.196 86 D C 2.371 178.580 176.300 -0.152 0.000 0.992 86 D CA 2.078 56.010 54.000 -0.113 0.000 0.833 86 D CB -0.718 40.059 40.800 -0.038 0.000 0.954 86 D HN 0.031 nan 8.370 nan 0.000 0.455 87 S N -0.231 115.399 115.700 -0.115 0.000 2.383 87 S HA -0.079 4.425 4.470 0.056 0.000 0.227 87 S C 2.297 176.810 174.600 -0.145 0.000 1.026 87 S CA 0.329 58.469 58.200 -0.100 0.000 0.981 87 S CB -0.157 62.998 63.200 -0.075 0.000 0.818 87 S HN 0.079 nan 8.310 nan 0.000 0.472 88 V N 3.165 122.933 119.914 -0.244 0.000 2.255 88 V HA -0.199 3.955 4.120 0.056 0.000 0.247 88 V C 2.199 178.120 176.094 -0.287 0.000 1.051 88 V CA 1.674 63.766 62.300 -0.347 0.000 1.018 88 V CB -0.731 30.747 31.823 -0.576 0.000 0.641 88 V HN 0.444 nan 8.190 nan 0.000 0.445 89 N N 0.327 118.778 118.700 -0.414 0.000 2.166 89 N HA -0.107 4.667 4.740 0.056 0.000 0.186 89 N C 1.843 177.272 175.510 -0.134 0.000 1.019 89 N CA 1.638 54.438 53.050 -0.417 0.000 0.856 89 N CB -0.452 37.600 38.487 -0.725 0.000 0.993 89 N HN 0.503 nan 8.380 nan 0.000 0.426 90 A N 0.878 123.662 122.820 -0.060 0.000 1.898 90 A HA 0.090 4.444 4.320 0.056 0.000 0.216 90 A C 2.349 179.990 177.584 0.095 0.000 1.181 90 A CA 1.749 53.856 52.037 0.116 0.000 0.620 90 A CB -0.701 18.333 19.000 0.057 0.000 0.819 90 A HN 0.304 nan 8.150 nan 0.000 0.442 91 A N -0.187 122.651 122.820 0.031 0.000 1.930 91 A HA 0.019 4.373 4.320 0.056 0.000 0.217 91 A C 2.142 179.769 177.584 0.072 0.000 1.175 91 A CA 1.361 53.425 52.037 0.045 0.000 0.627 91 A CB -0.553 18.470 19.000 0.038 0.000 0.815 91 A HN 0.463 nan 8.150 nan 0.000 0.443 92 L N -0.729 120.543 121.223 0.081 0.000 2.056 92 L HA -0.114 4.260 4.340 0.056 0.000 0.207 92 L C 2.850 179.804 176.870 0.140 0.000 1.078 92 L CA 1.093 55.997 54.840 0.106 0.000 0.749 92 L CB -1.049 41.068 42.059 0.097 0.000 0.901 92 L HN 0.486 nan 8.230 nan 0.000 0.433 93 G N 0.184 109.125 108.800 0.235 0.000 2.469 93 G HA2 -0.266 3.728 3.960 0.056 0.000 0.219 93 G HA3 -0.266 3.728 3.960 0.056 0.000 0.219 93 G C 1.750 176.676 174.900 0.043 0.000 1.150 93 G CA 0.603 45.821 45.100 0.196 0.000 0.763 93 G HN 0.316 nan 8.290 nan 0.000 0.561 94 R N -0.253 120.277 120.500 0.050 0.000 2.081 94 R HA -0.004 4.369 4.340 0.056 0.000 0.235 94 R C 2.662 178.969 176.300 0.012 0.000 1.131 94 R CA 1.067 57.174 56.100 0.012 0.000 0.960 94 R CB -0.622 29.688 30.300 0.017 0.000 0.856 94 R HN 0.303 nan 8.270 nan 0.000 0.436 95 V N 1.722 121.655 119.914 0.032 0.000 2.287 95 V HA -0.269 3.884 4.120 0.056 0.000 0.248 95 V C 2.356 178.464 176.094 0.023 0.000 1.053 95 V CA 1.611 63.928 62.300 0.028 0.000 1.027 95 V CB -0.428 31.418 31.823 0.038 0.000 0.646 95 V HN 0.254 nan 8.190 nan 0.000 0.447 96 I N 0.659 121.250 120.570 0.034 0.000 2.208 96 I HA -0.221 3.983 4.170 0.056 0.000 0.245 96 I C 2.624 178.736 176.117 -0.008 0.000 1.097 96 I CA 2.049 63.364 61.300 0.026 0.000 1.363 96 I CB -1.612 36.414 38.000 0.043 0.000 1.051 96 I HN 0.342 nan 8.210 nan 0.000 0.413 97 A N 0.645 123.447 122.820 -0.029 0.000 2.121 97 A HA -0.120 4.234 4.320 0.056 0.000 0.218 97 A C 2.318 179.884 177.584 -0.030 0.000 1.154 97 A CA 1.509 53.517 52.037 -0.048 0.000 0.679 97 A CB -0.593 18.365 19.000 -0.071 0.000 0.795 97 A HN 0.555 nan 8.150 nan 0.000 0.458 98 S N -0.784 114.907 115.700 -0.015 0.000 2.603 98 S HA 0.271 4.775 4.470 0.056 0.000 0.220 98 S C 0.487 175.084 174.600 -0.006 0.000 0.967 98 S CA 0.333 58.527 58.200 -0.010 0.000 0.920 98 S CB -1.037 62.161 63.200 -0.003 0.000 0.773 98 S HN 0.956 nan 8.310 nan 0.000 0.529 99 V N -3.032 116.879 119.914 -0.004 0.000 3.001 99 V HA 0.743 4.897 4.120 0.056 0.000 0.314 99 V C -3.223 172.870 176.094 -0.002 0.000 1.099 99 V CA -3.147 59.153 62.300 0.001 0.000 0.989 99 V CB 1.070 32.899 31.823 0.010 0.000 1.040 99 V HN -0.098 nan 8.190 nan 0.000 0.434 100 P HA 0.154 nan 4.420 nan 0.000 0.269 100 P C 0.775 178.076 177.300 0.002 0.000 1.209 100 P CA 0.148 63.247 63.100 -0.002 0.000 0.776 100 P CB 0.597 32.298 31.700 0.002 0.000 0.876 101 E N 2.585 122.782 120.200 -0.005 0.000 2.147 101 E HA -0.372 4.012 4.350 0.056 0.000 0.199 101 E C 1.538 178.146 176.600 0.013 0.000 1.005 101 E CA 1.875 58.273 56.400 -0.004 0.000 0.810 101 E CB -0.229 29.463 29.700 -0.013 0.000 0.736 101 E HN 0.443 nan 8.360 nan 0.000 0.460 102 N N -0.239 118.471 118.700 0.015 0.000 2.223 102 N HA -0.168 4.606 4.740 0.056 0.000 0.185 102 N C 1.806 177.338 175.510 0.036 0.000 1.016 102 N CA 1.691 54.757 53.050 0.026 0.000 0.863 102 N CB -0.081 38.418 38.487 0.021 0.000 0.983 102 N HN 0.220 nan 8.380 nan 0.000 0.429 103 M N -0.719 118.900 119.600 0.031 0.000 2.175 103 M HA -0.085 4.429 4.480 0.056 0.000 0.264 103 M C 1.810 178.141 176.300 0.052 0.000 1.063 103 M CA 0.920 56.242 55.300 0.037 0.000 1.119 103 M CB -0.025 32.592 32.600 0.028 0.000 1.377 103 M HN 0.061 nan 8.290 nan 0.000 0.415 104 V N 0.163 120.108 119.914 0.050 0.000 2.379 104 V HA -0.231 3.922 4.120 0.056 0.000 0.245 104 V C 2.494 178.651 176.094 0.104 0.000 1.044 104 V CA 1.278 63.620 62.300 0.069 0.000 1.036 104 V CB -0.541 31.311 31.823 0.048 0.000 0.664 104 V HN 0.451 nan 8.190 nan 0.000 0.453 105 M N -0.174 119.480 119.600 0.089 0.000 2.213 105 M HA -0.151 4.363 4.480 0.056 0.000 0.263 105 M C 1.882 178.283 176.300 0.170 0.000 1.062 105 M CA 1.504 56.889 55.300 0.141 0.000 1.105 105 M CB -1.319 31.338 32.600 0.096 0.000 1.385 105 M HN 0.348 nan 8.290 nan 0.000 0.417 106 D N 0.147 120.613 120.400 0.110 0.000 2.117 106 D HA -0.076 4.597 4.640 0.056 0.000 0.198 106 D C 2.290 178.647 176.300 0.095 0.000 0.982 106 D CA 0.934 54.986 54.000 0.088 0.000 0.828 106 D CB -0.171 40.664 40.800 0.058 0.000 0.967 106 D HN 0.137 nan 8.370 nan 0.000 0.464 107 V N 0.595 120.574 119.914 0.108 0.000 2.295 107 V HA -0.269 3.885 4.120 0.056 0.000 0.246 107 V C 2.200 178.378 176.094 0.141 0.000 1.049 107 V CA 1.412 63.776 62.300 0.106 0.000 1.024 107 V CB -0.657 31.231 31.823 0.109 0.000 0.648 107 V HN 0.189 nan 8.190 nan 0.000 0.447 108 Y N 1.523 121.853 120.300 0.050 0.000 2.145 108 Y HA -0.244 4.340 4.550 0.057 0.000 0.286 108 Y C 2.319 178.246 175.900 0.044 0.000 1.145 108 Y CA 2.070 60.202 58.100 0.054 0.000 1.148 108 Y CB -0.373 38.129 38.460 0.070 0.000 0.981 108 Y HN 0.323 nan 8.280 nan 0.000 0.507 109 D N -0.822 119.607 120.400 0.049 0.000 2.117 109 D HA -0.135 4.539 4.640 0.056 0.000 0.198 109 D C 2.321 178.580 176.300 -0.067 0.000 0.982 109 D CA 1.673 55.642 54.000 -0.052 0.000 0.828 109 D CB -0.254 40.578 40.800 0.054 0.000 0.967 109 D HN 0.332 nan 8.370 nan 0.000 0.464 110 S N -0.223 115.467 115.700 -0.017 0.000 2.387 110 S HA -0.053 4.451 4.470 0.056 0.000 0.226 110 S C 2.272 176.851 174.600 -0.035 0.000 1.026 110 S CA 0.285 58.476 58.200 -0.016 0.000 0.972 110 S CB -0.006 63.199 63.200 0.009 0.000 0.814 110 S HN 0.075 nan 8.310 nan 0.000 0.477 111 V N 1.453 121.340 119.914 -0.045 0.000 2.379 111 V HA -0.110 4.044 4.120 0.056 0.000 0.245 111 V C 2.581 178.617 176.094 -0.097 0.000 1.044 111 V CA 1.786 64.057 62.300 -0.048 0.000 1.036 111 V CB -0.769 31.043 31.823 -0.020 0.000 0.664 111 V HN 0.561 nan 8.190 nan 0.000 0.453 112 S N -0.285 115.298 115.700 -0.195 0.000 2.400 112 S HA -0.302 4.202 4.470 0.056 0.000 0.232 112 S C 2.123 176.654 174.600 -0.114 0.000 1.025 112 S CA 2.146 60.218 58.200 -0.214 0.000 0.993 112 S CB -0.354 62.627 63.200 -0.365 0.000 0.808 112 S HN 0.619 nan 8.310 nan 0.000 0.478 113 K N 0.834 121.182 120.400 -0.087 0.000 2.152 113 K HA -0.084 4.270 4.320 0.056 0.000 0.206 113 K C 1.784 178.363 176.600 -0.035 0.000 1.048 113 K CA 1.736 57.993 56.287 -0.050 0.000 0.933 113 K CB -0.313 32.166 32.500 -0.034 0.000 0.721 113 K HN 0.755 nan 8.250 nan 0.000 0.447 114 I N -2.219 118.332 120.570 -0.032 0.000 3.956 114 I HA 0.154 4.358 4.170 0.056 0.000 0.333 114 I C -0.443 175.664 176.117 -0.016 0.000 1.302 114 I CA -0.343 60.946 61.300 -0.019 0.000 1.122 114 I CB 0.659 38.654 38.000 -0.008 0.000 1.013 114 I HN -0.218 nan 8.210 nan 0.000 0.405 115 T N 2.692 117.230 114.554 -0.027 0.000 2.744 115 T HA 0.128 4.511 4.350 0.056 0.000 0.291 115 T C -0.145 174.545 174.700 -0.017 0.000 0.957 115 T CA -0.190 61.900 62.100 -0.017 0.000 1.002 115 T CB 0.977 69.829 68.868 -0.026 0.000 0.919 115 T HN 0.221 nan 8.240 nan 0.000 0.468 116 D N 4.383 124.778 120.400 -0.009 0.000 2.443 116 D HA 0.023 4.697 4.640 0.056 0.000 0.239 116 D C -1.163 175.133 176.300 -0.007 0.000 1.136 116 D CA -1.720 52.273 54.000 -0.011 0.000 0.879 116 D CB 1.466 42.257 40.800 -0.015 0.000 1.195 116 D HN 0.180 nan 8.370 nan 0.000 0.443 117 P HA -0.112 nan 4.420 nan 0.000 0.225 117 P C 0.739 178.042 177.300 0.005 0.000 1.148 117 P CA 1.010 64.106 63.100 -0.006 0.000 0.779 117 P CB 0.307 32.002 31.700 -0.008 0.000 0.780 118 K N -0.608 119.797 120.400 0.007 0.000 2.366 118 K HA 0.021 4.375 4.320 0.056 0.000 0.198 118 K C 1.954 178.592 176.600 0.063 0.000 1.044 118 K CA 0.304 56.605 56.287 0.024 0.000 0.973 118 K CB -0.273 32.229 32.500 0.002 0.000 0.767 118 K HN -0.022 nan 8.250 nan 0.000 0.475 119 V N 1.730 121.677 119.914 0.054 0.000 2.295 119 V HA -0.176 3.978 4.120 0.056 0.000 0.246 119 V C -1.014 175.146 176.094 0.110 0.000 1.049 119 V CA 1.807 64.167 62.300 0.100 0.000 1.024 119 V CB -0.930 30.936 31.823 0.072 0.000 0.648 119 V HN 0.190 nan 8.190 nan 0.000 0.447 120 P HA -0.127 nan 4.420 nan 0.000 0.215 120 P C 1.712 179.031 177.300 0.031 0.000 1.157 120 P CA 1.985 65.104 63.100 0.032 0.000 0.863 120 P CB -0.182 31.510 31.700 -0.014 0.000 0.787 121 A N -1.453 121.389 122.820 0.037 0.000 1.933 121 A HA -0.243 4.111 4.320 0.056 0.000 0.218 121 A C 2.282 179.900 177.584 0.058 0.000 1.175 121 A CA 1.461 53.518 52.037 0.035 0.000 0.628 121 A CB -1.910 17.112 19.000 0.036 0.000 0.814 121 A HN 0.144 nan 8.150 nan 0.000 0.444 122 Y N 0.046 120.341 120.300 -0.008 0.000 2.128 122 Y HA -0.239 4.341 4.550 0.050 0.000 0.284 122 Y C 2.363 178.260 175.900 -0.006 0.000 1.154 122 Y CA 2.082 60.174 58.100 -0.014 0.000 1.149 122 Y CB -0.307 38.140 38.460 -0.022 0.000 0.976 122 Y HN 0.214 nan 8.280 nan 0.000 0.505 123 M N 0.391 119.919 119.600 -0.120 0.000 2.108 123 M HA -0.244 4.270 4.480 0.056 0.000 0.261 123 M C 2.269 178.499 176.300 -0.117 0.000 1.066 123 M CA 1.831 57.049 55.300 -0.137 0.000 1.107 123 M CB -1.095 31.535 32.600 0.050 0.000 1.356 123 M HN 0.281 nan 8.290 nan 0.000 0.406 124 K N 0.340 120.712 120.400 -0.046 0.000 2.097 124 K HA -0.130 4.224 4.320 0.056 0.000 0.206 124 K C 1.955 178.518 176.600 -0.061 0.000 1.049 124 K CA 1.749 58.032 56.287 -0.007 0.000 0.933 124 K CB -0.011 32.486 32.500 -0.006 0.000 0.717 124 K HN 0.382 nan 8.250 nan 0.000 0.442 125 S N 0.320 115.946 115.700 -0.123 0.000 2.507 125 S HA -0.069 4.434 4.470 0.056 0.000 0.235 125 S C 1.648 176.143 174.600 -0.175 0.000 0.988 125 S CA 0.673 58.796 58.200 -0.127 0.000 0.944 125 S CB -0.262 62.873 63.200 -0.108 0.000 0.762 125 S HN 0.327 nan 8.310 nan 0.000 0.526 126 L N 1.337 122.414 121.223 -0.244 0.000 2.567 126 L HA 0.310 4.684 4.340 0.056 0.000 0.225 126 L C 0.836 177.603 176.870 -0.172 0.000 1.119 126 L CA -0.187 54.510 54.840 -0.239 0.000 0.871 126 L CB 0.099 41.966 42.059 -0.320 0.000 1.036 126 L HN 0.383 nan 8.230 nan 0.000 0.459 127 V N -4.777 115.063 119.914 -0.122 0.000 3.184 127 V HA 0.421 4.575 4.120 0.056 0.000 0.308 127 V C -0.111 175.964 176.094 -0.031 0.000 1.243 127 V CA -1.125 61.119 62.300 -0.094 0.000 1.058 127 V CB 1.593 33.365 31.823 -0.084 0.000 1.183 127 V HN 0.052 nan 8.190 nan 0.000 0.471 128 N N 0.557 119.255 118.700 -0.003 0.000 2.430 128 N HA 0.225 4.999 4.740 0.056 0.000 0.265 128 N C 1.088 176.630 175.510 0.053 0.000 1.100 128 N CA 0.677 53.736 53.050 0.016 0.000 0.961 128 N CB 1.640 40.135 38.487 0.012 0.000 1.075 128 N HN 1.025 nan 8.380 nan 0.000 0.478 129 G N 3.125 111.944 108.800 0.032 0.000 2.408 129 G HA2 -0.209 3.785 3.960 0.056 0.000 0.217 129 G HA3 -0.209 3.785 3.960 0.056 0.000 0.217 129 G C 1.367 176.291 174.900 0.040 0.000 1.150 129 G CA 0.937 46.057 45.100 0.034 0.000 0.776 129 G HN 0.718 nan 8.290 nan 0.000 0.542 130 A N 1.104 123.947 122.820 0.037 0.000 1.902 130 A HA -0.059 4.294 4.320 0.056 0.000 0.217 130 A C 2.088 179.706 177.584 0.055 0.000 1.181 130 A CA 2.072 54.133 52.037 0.040 0.000 0.623 130 A CB -0.367 18.653 19.000 0.033 0.000 0.818 130 A HN 0.270 nan 8.150 nan 0.000 0.443 131 D N -0.032 120.413 120.400 0.075 0.000 2.144 131 D HA 0.000 4.674 4.640 0.056 0.000 0.200 131 D C 2.235 178.608 176.300 0.122 0.000 0.978 131 D CA 1.347 55.414 54.000 0.110 0.000 0.833 131 D CB -0.390 40.488 40.800 0.131 0.000 0.961 131 D HN 0.418 nan 8.370 nan 0.000 0.470 132 A N 1.187 124.083 122.820 0.127 0.000 1.902 132 A HA -0.216 4.138 4.320 0.056 0.000 0.217 132 A C 2.076 179.596 177.584 -0.106 0.000 1.181 132 A CA 1.512 53.496 52.037 -0.087 0.000 0.623 132 A CB -0.545 18.471 19.000 0.028 0.000 0.818 132 A HN 0.201 nan 8.150 nan 0.000 0.443 133 E N -0.486 119.714 120.200 0.000 0.000 2.058 133 E HA -0.231 4.153 4.350 0.056 0.000 0.194 133 E C 2.103 178.753 176.600 0.084 0.000 0.997 133 E CA 1.506 57.938 56.400 0.055 0.000 0.801 133 E CB -0.155 29.578 29.700 0.055 0.000 0.746 133 E HN 0.660 nan 8.360 nan 0.000 0.450 134 K N 0.622 121.058 120.400 0.060 0.000 2.097 134 K HA -0.131 4.223 4.320 0.056 0.000 0.206 134 K C 2.094 178.735 176.600 0.069 0.000 1.049 134 K CA 1.077 57.404 56.287 0.067 0.000 0.933 134 K CB -0.058 32.483 32.500 0.069 0.000 0.717 134 K HN 0.097 nan 8.250 nan 0.000 0.442 135 A N 0.255 123.091 122.820 0.027 0.000 1.898 135 A HA -0.189 4.164 4.320 0.056 0.000 0.216 135 A C 2.044 179.669 177.584 0.069 0.000 1.181 135 A CA 1.339 53.385 52.037 0.015 0.000 0.620 135 A CB -0.871 17.980 19.000 -0.248 0.000 0.819 135 A HN 0.551 nan 8.150 nan 0.000 0.442 136 Y N 0.905 121.153 120.300 -0.087 0.000 2.181 136 Y HA -0.166 4.417 4.550 0.056 0.000 0.288 136 Y C 2.191 178.165 175.900 0.125 0.000 1.146 136 Y CA 2.111 60.222 58.100 0.018 0.000 1.164 136 Y CB -0.375 38.060 38.460 -0.041 0.000 0.982 136 Y HN 0.485 nan 8.280 nan 0.000 0.515 137 E N -0.591 119.630 120.200 0.035 0.000 2.110 137 E HA -0.158 4.226 4.350 0.056 0.000 0.193 137 E C 2.423 179.003 176.600 -0.035 0.000 0.988 137 E CA 0.962 57.334 56.400 -0.046 0.000 0.804 137 E CB -0.545 29.174 29.700 0.030 0.000 0.745 137 E HN 0.640 nan 8.360 nan 0.000 0.458 138 G N 1.047 109.868 108.800 0.036 0.000 2.459 138 G HA2 -0.319 3.675 3.960 0.056 0.000 0.217 138 G HA3 -0.319 3.675 3.960 0.056 0.000 0.217 138 G C 1.379 176.326 174.900 0.078 0.000 1.183 138 G CA 0.796 45.937 45.100 0.068 0.000 0.776 138 G HN 0.301 nan 8.290 nan 0.000 0.552 139 F N 1.367 121.281 119.950 -0.059 0.000 2.126 139 F HA -0.054 4.509 4.527 0.061 0.000 0.299 139 F C 2.436 178.199 175.800 -0.062 0.000 1.096 139 F CA 1.338 59.318 58.000 -0.033 0.000 1.255 139 F CB -0.202 38.762 39.000 -0.059 0.000 0.997 139 F HN 0.064 nan 8.300 nan 0.000 0.479 140 L N -0.120 120.935 121.223 -0.279 0.000 2.083 140 L HA -0.205 4.169 4.340 0.056 0.000 0.209 140 L C 2.801 179.512 176.870 -0.264 0.000 1.083 140 L CA 1.162 55.786 54.840 -0.359 0.000 0.752 140 L CB -1.230 40.654 42.059 -0.292 0.000 0.899 140 L HN 0.286 nan 8.230 nan 0.000 0.433 141 A N -0.319 122.412 122.820 -0.148 0.000 1.897 141 A HA -0.229 4.124 4.320 0.056 0.000 0.215 141 A C 2.146 179.678 177.584 -0.088 0.000 1.181 141 A CA 1.146 53.127 52.037 -0.092 0.000 0.620 141 A CB -0.707 18.278 19.000 -0.025 0.000 0.821 141 A HN 0.375 nan 8.150 nan 0.000 0.443 142 F N 1.949 121.757 119.950 -0.236 0.000 2.102 142 F HA -0.223 4.338 4.527 0.056 0.000 0.298 142 F C 2.225 177.840 175.800 -0.308 0.000 1.105 142 F CA 2.286 60.149 58.000 -0.229 0.000 1.239 142 F CB -0.188 38.694 39.000 -0.196 0.000 0.991 142 F HN 0.299 nan 8.300 nan 0.000 0.474 143 K N -0.253 119.854 120.400 -0.488 0.000 2.283 143 K HA -0.141 4.213 4.320 0.056 0.000 0.202 143 K C 1.470 177.826 176.600 -0.407 0.000 1.048 143 K CA 1.832 57.782 56.287 -0.562 0.000 0.948 143 K CB -0.834 31.252 32.500 -0.690 0.000 0.742 143 K HN 0.166 nan 8.250 nan 0.000 0.458 144 D N 0.715 120.921 120.400 -0.324 0.000 2.144 144 D HA -0.105 4.568 4.640 0.056 0.000 0.199 144 D C 1.861 178.018 176.300 -0.238 0.000 0.984 144 D CA 1.154 55.015 54.000 -0.232 0.000 0.834 144 D CB -0.085 40.613 40.800 -0.170 0.000 0.955 144 D HN 0.114 nan 8.370 nan 0.000 0.465 145 V N 0.374 120.107 119.914 -0.301 0.000 2.379 145 V HA -0.162 3.992 4.120 0.056 0.000 0.245 145 V C 2.626 178.521 176.094 -0.332 0.000 1.044 145 V CA 0.748 62.876 62.300 -0.287 0.000 1.036 145 V CB -0.304 31.349 31.823 -0.284 0.000 0.664 145 V HN 0.041 nan 8.190 nan 0.000 0.453 146 V N 0.216 119.832 119.914 -0.496 0.000 2.252 146 V HA -0.362 3.791 4.120 0.056 0.000 0.249 146 V C 2.455 178.401 176.094 -0.247 0.000 1.056 146 V CA 2.606 64.657 62.300 -0.416 0.000 1.022 146 V CB -0.700 30.819 31.823 -0.508 0.000 0.641 146 V HN 0.553 nan 8.190 nan 0.000 0.445 147 K N -0.029 120.233 120.400 -0.230 0.000 2.113 147 K HA -0.242 4.112 4.320 0.056 0.000 0.208 147 K C 2.165 178.690 176.600 -0.125 0.000 1.047 147 K CA 1.686 57.881 56.287 -0.154 0.000 0.928 147 K CB -0.143 32.270 32.500 -0.145 0.000 0.716 147 K HN 0.408 nan 8.250 nan 0.000 0.446 148 K N -0.246 120.073 120.400 -0.135 0.000 2.283 148 K HA -0.025 4.328 4.320 0.056 0.000 0.202 148 K C 1.625 178.169 176.600 -0.094 0.000 1.048 148 K CA 1.207 57.431 56.287 -0.104 0.000 0.948 148 K CB 0.189 32.627 32.500 -0.103 0.000 0.742 148 K HN 0.070 nan 8.250 nan 0.000 0.458 149 S N 0.474 116.108 115.700 -0.110 0.000 2.548 149 S HA -0.009 4.495 4.470 0.056 0.000 0.215 149 S C 0.722 175.277 174.600 -0.074 0.000 0.976 149 S CA 0.028 58.175 58.200 -0.088 0.000 0.908 149 S CB 0.201 63.340 63.200 -0.102 0.000 0.781 149 S HN 0.316 nan 8.310 nan 0.000 0.519 150 Q N 0.000 119.753 119.800 -0.079 0.000 2.315 150 Q HA 0.000 4.374 4.340 0.056 0.000 0.214 150 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 150 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481