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 1d1p_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKISVAFIC LGNFCRSPMA EAIFKHEVEK ANLENRFNKI DSFGTSNYHV DATA SEQUENCE GESPDHRTVS ICKQHGVKIN HKGKQIKTKH FDEYDYIIGM DESNINNLKK DATA SEQUENCE IQPEGSKAKV CLFGDWNTND GTVQTIIEDP WYGDIQDFEY NFKQITYFSK DATA SEQUENCE QFLKKEL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.584 176.600 -0.027 0.000 0.988 4 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 4 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 5 P HA 0.256 nan 4.420 nan 0.000 0.276 5 P C -1.230 176.051 177.300 -0.031 0.000 1.244 5 P CA -0.551 62.537 63.100 -0.019 0.000 0.801 5 P CB 0.641 32.335 31.700 -0.010 0.000 1.006 6 K N 1.116 121.500 120.400 -0.026 0.000 2.368 6 K HA 0.262 4.585 4.320 0.006 0.000 0.282 6 K C 0.709 177.304 176.600 -0.007 0.000 1.035 6 K CA -0.358 55.905 56.287 -0.039 0.000 0.973 6 K CB 0.259 32.759 32.500 0.001 0.000 0.957 6 K HN 0.483 nan 8.250 nan 0.000 0.474 7 I N -1.720 118.832 120.570 -0.031 0.000 2.797 7 I HA 0.380 4.553 4.170 0.006 0.000 0.310 7 I C -0.388 175.878 176.117 0.249 0.000 0.990 7 I CA -0.452 60.919 61.300 0.119 0.000 1.228 7 I CB 1.796 39.922 38.000 0.211 0.000 1.406 7 I HN 0.245 nan 8.210 nan 0.000 0.534 8 S N 2.797 118.657 115.700 0.267 0.000 2.532 8 S HA 0.680 5.154 4.470 0.006 0.000 0.299 8 S C -0.612 174.215 174.600 0.378 0.000 1.105 8 S CA -0.569 57.789 58.200 0.264 0.000 1.018 8 S CB 1.932 65.127 63.200 -0.009 0.000 1.021 8 S HN 0.486 nan 8.310 nan 0.000 0.483 9 V N 1.879 121.960 119.914 0.278 0.000 2.735 9 V HA 0.929 5.053 4.120 0.006 0.000 0.310 9 V C -0.350 175.542 176.094 -0.338 0.000 1.061 9 V CA -0.705 61.525 62.300 -0.116 0.000 0.913 9 V CB 1.841 33.280 31.823 -0.641 0.000 1.005 9 V HN 0.986 nan 8.190 nan 0.000 0.428 10 A N 3.559 125.974 122.820 -0.676 0.000 2.374 10 A HA 0.893 5.217 4.320 0.006 0.000 0.305 10 A C -1.304 175.797 177.584 -0.806 0.000 1.053 10 A CA -0.373 51.214 52.037 -0.750 0.000 0.726 10 A CB 0.969 19.379 19.000 -0.984 0.000 1.229 10 A HN 0.598 nan 8.150 nan 0.000 0.431 11 F N 2.509 122.211 119.950 -0.412 0.000 2.422 11 F HA 0.636 5.166 4.527 0.005 0.000 0.333 11 F C 0.247 175.915 175.800 -0.221 0.000 1.095 11 F CA -0.533 57.239 58.000 -0.381 0.000 1.038 11 F CB 1.621 40.356 39.000 -0.442 0.000 1.156 11 F HN 0.280 nan 8.300 nan 0.000 0.483 12 I N 3.033 123.617 120.570 0.023 0.000 2.582 12 I HA 0.424 4.598 4.170 0.006 0.000 0.292 12 I C -0.293 175.866 176.117 0.070 0.000 1.066 12 I CA -0.708 60.618 61.300 0.044 0.000 1.053 12 I CB 1.297 39.308 38.000 0.018 0.000 1.241 12 I HN 0.741 nan 8.210 nan 0.000 0.421 13 C N 4.019 123.366 119.300 0.078 0.000 3.256 13 C HA 0.607 5.071 4.460 0.006 0.000 0.361 13 C C 1.440 176.489 174.990 0.098 0.000 1.665 13 C CA -0.655 58.415 59.018 0.087 0.000 1.445 13 C CB 1.032 28.819 27.740 0.078 0.000 2.144 13 C HN 0.786 nan 8.230 nan 0.000 0.448 14 L N 1.852 123.138 121.223 0.105 0.000 1.988 14 L HA 0.279 4.623 4.340 0.006 0.000 0.207 14 L C 2.046 178.993 176.870 0.128 0.000 1.071 14 L CA 2.929 57.835 54.840 0.110 0.000 0.744 14 L CB -1.092 41.036 42.059 0.114 0.000 0.893 14 L HN 1.004 nan 8.230 nan 0.000 0.433 15 G N -1.810 107.082 108.800 0.153 0.000 3.126 15 G HA2 -0.037 3.927 3.960 0.006 0.000 0.224 15 G HA3 -0.037 3.927 3.960 0.006 0.000 0.224 15 G C 0.526 175.567 174.900 0.234 0.000 1.142 15 G CA 0.265 45.497 45.100 0.221 0.000 0.759 15 G HN 0.635 nan 8.290 nan 0.000 0.550 16 N N -1.317 117.491 118.700 0.180 0.000 2.727 16 N HA -0.257 4.487 4.740 0.006 0.000 0.249 16 N C 0.311 175.957 175.510 0.227 0.000 1.048 16 N CA 0.549 53.696 53.050 0.161 0.000 0.714 16 N CB -0.678 37.930 38.487 0.201 0.000 0.959 16 N HN 0.358 nan 8.380 nan 0.000 0.544 17 F N -1.165 118.767 119.950 -0.031 0.000 2.577 17 F HA 0.328 4.858 4.527 0.006 0.000 0.282 17 F C 1.794 177.594 175.800 -0.001 0.000 0.957 17 F CA 0.681 58.625 58.000 -0.093 0.000 1.168 17 F CB 0.192 38.943 39.000 -0.414 0.000 0.958 17 F HN 0.280 nan 8.300 nan 0.000 0.702 18 C N 0.333 119.692 119.300 0.098 0.000 2.508 18 C HA 0.236 4.700 4.460 0.006 0.000 0.303 18 C C 2.560 177.573 174.990 0.038 0.000 1.496 18 C CA 0.173 59.257 59.018 0.109 0.000 2.041 18 C CB -0.607 27.265 27.740 0.220 0.000 2.011 18 C HN 0.295 nan 8.230 nan 0.000 0.655 19 R N 2.162 122.670 120.500 0.014 0.000 2.051 19 R HA -0.084 4.260 4.340 0.006 0.000 0.225 19 R C 2.416 178.670 176.300 -0.076 0.000 1.155 19 R CA 1.922 58.003 56.100 -0.031 0.000 0.945 19 R CB -0.692 29.607 30.300 -0.002 0.000 0.840 19 R HN 0.639 nan 8.270 nan 0.000 0.432 20 S N 0.888 116.553 115.700 -0.059 0.000 2.399 20 S HA -0.020 4.454 4.470 0.006 0.000 0.231 20 S C -1.036 173.417 174.600 -0.245 0.000 1.022 20 S CA 0.765 58.897 58.200 -0.113 0.000 0.983 20 S CB -1.092 62.085 63.200 -0.037 0.000 0.803 20 S HN 0.103 nan 8.310 nan 0.000 0.480 21 P HA -0.011 nan 4.420 nan 0.000 0.218 21 P C 1.747 178.870 177.300 -0.295 0.000 1.149 21 P CA 0.920 63.776 63.100 -0.407 0.000 0.817 21 P CB -0.138 31.362 31.700 -0.332 0.000 0.785 22 M N -0.830 118.637 119.600 -0.223 0.000 2.200 22 M HA -0.078 4.406 4.480 0.006 0.000 0.265 22 M C 1.872 177.979 176.300 -0.322 0.000 1.066 22 M CA 1.796 56.971 55.300 -0.209 0.000 1.127 22 M CB -0.326 32.196 32.600 -0.129 0.000 1.379 22 M HN -0.106 nan 8.290 nan 0.000 0.420 23 A N -0.009 122.570 122.820 -0.401 0.000 1.930 23 A HA -0.206 4.118 4.320 0.006 0.000 0.217 23 A C 1.955 179.029 177.584 -0.851 0.000 1.175 23 A CA 1.828 53.456 52.037 -0.681 0.000 0.627 23 A CB -0.803 17.656 19.000 -0.902 0.000 0.815 23 A HN 0.691 nan 8.150 nan 0.000 0.443 24 E N 0.066 119.919 120.200 -0.579 0.000 2.106 24 E HA -0.109 4.245 4.350 0.006 0.000 0.192 24 E C 2.088 178.579 176.600 -0.183 0.000 0.984 24 E CA 1.000 57.217 56.400 -0.303 0.000 0.806 24 E CB -0.226 29.345 29.700 -0.215 0.000 0.750 24 E HN 0.510 nan 8.360 nan 0.000 0.458 25 A N 1.262 123.957 122.820 -0.209 0.000 1.873 25 A HA -0.113 4.210 4.320 0.006 0.000 0.215 25 A C 2.191 179.696 177.584 -0.132 0.000 1.186 25 A CA 1.163 53.117 52.037 -0.139 0.000 0.616 25 A CB -0.597 18.320 19.000 -0.138 0.000 0.823 25 A HN 0.314 nan 8.150 nan 0.000 0.442 26 I N -1.960 118.475 120.570 -0.226 0.000 2.226 26 I HA -0.233 3.940 4.170 0.006 0.000 0.245 26 I C 2.353 178.407 176.117 -0.105 0.000 1.100 26 I CA 1.507 62.659 61.300 -0.248 0.000 1.374 26 I CB -0.300 37.415 38.000 -0.475 0.000 1.057 26 I HN 0.416 nan 8.210 nan 0.000 0.413 27 F N 1.815 121.592 119.950 -0.287 0.000 2.102 27 F HA -0.226 4.304 4.527 0.005 0.000 0.298 27 F C 2.461 178.141 175.800 -0.199 0.000 1.105 27 F CA 1.741 59.598 58.000 -0.239 0.000 1.239 27 F CB -0.219 38.613 39.000 -0.280 0.000 0.991 27 F HN -0.172 nan 8.300 nan 0.000 0.474 28 K N -1.177 119.190 120.400 -0.056 0.000 2.103 28 K HA -0.282 4.042 4.320 0.006 0.000 0.207 28 K C 2.052 178.578 176.600 -0.123 0.000 1.048 28 K CA 1.779 57.998 56.287 -0.115 0.000 0.930 28 K CB -0.429 32.052 32.500 -0.032 0.000 0.716 28 K HN 0.394 nan 8.250 nan 0.000 0.444 29 H N 1.027 119.995 119.070 -0.170 0.000 2.321 29 H HA -0.052 4.508 4.556 0.006 0.000 0.300 29 H C 1.678 176.909 175.328 -0.162 0.000 1.087 29 H CA 1.668 57.637 56.048 -0.132 0.000 1.319 29 H CB 0.263 29.968 29.762 -0.095 0.000 1.379 29 H HN 0.116 nan 8.280 nan 0.000 0.501 30 E N -0.032 120.047 120.200 -0.202 0.000 2.204 30 E HA -0.088 4.266 4.350 0.006 0.000 0.194 30 E C 2.475 178.885 176.600 -0.316 0.000 0.989 30 E CA 0.759 56.996 56.400 -0.272 0.000 0.824 30 E CB -0.094 29.468 29.700 -0.232 0.000 0.756 30 E HN 0.378 nan 8.360 nan 0.000 0.477 31 V N 1.349 121.022 119.914 -0.402 0.000 2.323 31 V HA -0.202 3.922 4.120 0.006 0.000 0.244 31 V C 2.211 178.197 176.094 -0.180 0.000 1.041 31 V CA 1.575 63.678 62.300 -0.327 0.000 1.025 31 V CB -0.352 31.176 31.823 -0.492 0.000 0.656 31 V HN 0.201 nan 8.190 nan 0.000 0.451 32 E N -0.113 119.977 120.200 -0.183 0.000 2.118 32 E HA -0.270 4.084 4.350 0.006 0.000 0.195 32 E C 2.295 178.807 176.600 -0.146 0.000 0.992 32 E CA 1.357 57.679 56.400 -0.130 0.000 0.804 32 E CB -0.108 29.520 29.700 -0.121 0.000 0.741 32 E HN 0.525 nan 8.360 nan 0.000 0.458 33 K N -0.042 120.223 120.400 -0.226 0.000 2.097 33 K HA -0.080 4.244 4.320 0.006 0.000 0.206 33 K C 1.906 178.433 176.600 -0.121 0.000 1.049 33 K CA 1.106 57.272 56.287 -0.202 0.000 0.933 33 K CB 0.014 32.346 32.500 -0.280 0.000 0.717 33 K HN 0.028 nan 8.250 nan 0.000 0.442 34 A N 0.630 123.385 122.820 -0.109 0.000 2.208 34 A HA -0.004 4.319 4.320 0.006 0.000 0.209 34 A C 0.233 177.796 177.584 -0.035 0.000 1.161 34 A CA 0.441 52.442 52.037 -0.061 0.000 0.782 34 A CB -0.301 18.669 19.000 -0.049 0.000 0.816 34 A HN 0.512 nan 8.150 nan 0.000 0.477 35 N N -1.998 116.676 118.700 -0.043 0.000 2.747 35 N HA -0.143 4.601 4.740 0.006 0.000 0.249 35 N C 0.068 175.587 175.510 0.015 0.000 1.107 35 N CA 0.670 53.709 53.050 -0.018 0.000 0.707 35 N CB -1.522 36.956 38.487 -0.016 0.000 1.054 35 N HN 0.487 nan 8.380 nan 0.000 0.555 36 L N -0.132 121.115 121.223 0.042 0.000 2.688 36 L HA 0.115 4.458 4.340 0.006 0.000 0.234 36 L C 1.367 178.362 176.870 0.209 0.000 1.192 36 L CA -0.033 54.875 54.840 0.113 0.000 0.984 36 L CB -0.017 42.146 42.059 0.173 0.000 1.232 36 L HN 0.209 nan 8.230 nan 0.000 0.465 37 E N 0.084 120.368 120.200 0.140 0.000 2.160 37 E HA -0.212 4.142 4.350 0.006 0.000 0.195 37 E C 1.730 178.432 176.600 0.171 0.000 0.991 37 E CA 0.920 57.423 56.400 0.171 0.000 0.810 37 E CB -0.127 29.621 29.700 0.079 0.000 0.742 37 E HN 0.363 nan 8.360 nan 0.000 0.466 38 N N 0.325 119.082 118.700 0.096 0.000 2.453 38 N HA -0.070 4.674 4.740 0.006 0.000 0.183 38 N C 1.120 176.642 175.510 0.020 0.000 1.041 38 N CA 0.500 53.582 53.050 0.054 0.000 0.900 38 N CB 0.175 38.677 38.487 0.025 0.000 0.961 38 N HN 0.074 nan 8.380 nan 0.000 0.443 39 R N -0.470 120.023 120.500 -0.011 0.000 2.299 39 R HA 0.135 4.479 4.340 0.006 0.000 0.197 39 R C -0.134 175.926 176.300 -0.400 0.000 0.971 39 R CA 0.155 56.120 56.100 -0.225 0.000 1.030 39 R CB -0.153 29.930 30.300 -0.362 0.000 0.932 39 R HN 0.099 nan 8.270 nan 0.000 0.477 40 F N -0.809 119.179 119.950 0.063 0.000 2.561 40 F HA 0.315 4.844 4.527 0.004 0.000 0.321 40 F C 1.444 177.282 175.800 0.063 0.000 1.065 40 F CA -0.863 57.189 58.000 0.087 0.000 0.934 40 F CB 1.574 40.642 39.000 0.113 0.000 1.215 40 F HN -0.202 nan 8.300 nan 0.000 0.471 41 N N 0.688 119.545 118.700 0.261 0.000 2.622 41 N HA 0.179 4.923 4.740 0.006 0.000 0.213 41 N C -0.506 175.090 175.510 0.143 0.000 1.037 41 N CA 0.149 53.286 53.050 0.145 0.000 0.999 41 N CB 0.558 39.088 38.487 0.071 0.000 1.342 41 N HN 0.460 nan 8.380 nan 0.000 0.465 42 K N 0.773 121.260 120.400 0.146 0.000 2.324 42 K HA 0.519 4.843 4.320 0.006 0.000 0.253 42 K C -1.314 175.416 176.600 0.218 0.000 0.932 42 K CA -0.429 55.944 56.287 0.144 0.000 0.799 42 K CB 2.848 35.384 32.500 0.060 0.000 1.154 42 K HN 0.157 nan 8.250 nan 0.000 0.425 43 I N 2.555 123.222 120.570 0.162 0.000 2.468 43 I HA 0.314 4.488 4.170 0.006 0.000 0.284 43 I C -0.936 175.214 176.117 0.055 0.000 1.038 43 I CA -0.485 60.873 61.300 0.097 0.000 1.083 43 I CB 1.568 39.610 38.000 0.070 0.000 1.223 43 I HN 0.533 nan 8.210 nan 0.000 0.443 44 D N 3.366 123.750 120.400 -0.026 0.000 2.610 44 D HA 0.607 5.250 4.640 0.006 0.000 0.271 44 D C -1.076 175.021 176.300 -0.338 0.000 1.174 44 D CA -0.301 53.583 54.000 -0.195 0.000 0.949 44 D CB 2.579 43.221 40.800 -0.264 0.000 1.430 44 D HN 0.461 nan 8.370 nan 0.000 0.467 45 S N -0.274 115.095 115.700 -0.553 0.000 2.540 45 S HA 0.815 5.289 4.470 0.006 0.000 0.275 45 S C -1.336 172.846 174.600 -0.697 0.000 1.123 45 S CA -0.691 57.236 58.200 -0.455 0.000 0.907 45 S CB 1.293 64.278 63.200 -0.357 0.000 1.081 45 S HN 0.352 nan 8.310 nan 0.000 0.476 46 F N 0.045 119.947 119.950 -0.081 0.000 2.692 46 F HA 0.862 5.392 4.527 0.005 0.000 0.320 46 F C 0.715 176.517 175.800 0.002 0.000 1.123 46 F CA -0.597 57.386 58.000 -0.029 0.000 0.961 46 F CB 2.012 40.939 39.000 -0.121 0.000 1.383 46 F HN 0.996 nan 8.300 nan 0.000 0.483 47 G N -0.817 108.134 108.800 0.252 0.000 2.537 47 G HA2 0.486 4.450 3.960 0.006 0.000 0.308 47 G HA3 0.486 4.450 3.960 0.006 0.000 0.308 47 G C 0.232 175.205 174.900 0.122 0.000 1.237 47 G CA -0.220 44.977 45.100 0.160 0.000 0.968 47 G HN 0.726 nan 8.290 nan 0.000 0.481 48 T N -2.011 112.593 114.554 0.084 0.000 2.942 48 T HA 0.065 4.418 4.350 0.006 0.000 0.265 48 T C 1.603 176.299 174.700 -0.007 0.000 1.062 48 T CA 1.151 63.282 62.100 0.052 0.000 1.139 48 T CB -0.292 68.609 68.868 0.056 0.000 0.883 48 T HN 0.844 nan 8.240 nan 0.000 0.468 49 S N 2.552 118.230 115.700 -0.036 0.000 2.693 49 S HA 0.400 4.873 4.470 0.006 0.000 0.276 49 S C 0.543 175.016 174.600 -0.213 0.000 1.192 49 S CA -0.557 57.513 58.200 -0.216 0.000 0.994 49 S CB 0.939 63.970 63.200 -0.283 0.000 1.012 49 S HN 0.471 nan 8.310 nan 0.000 0.550 50 N N -0.563 117.886 118.700 -0.418 0.000 2.234 50 N HA 0.086 4.830 4.740 0.006 0.000 0.227 50 N C 0.357 175.765 175.510 -0.169 0.000 1.151 50 N CA -0.357 52.565 53.050 -0.213 0.000 0.865 50 N CB -0.896 37.493 38.487 -0.163 0.000 1.066 50 N HN 0.775 nan 8.380 nan 0.000 0.515 51 Y N 0.044 120.276 120.300 -0.113 0.000 2.403 51 Y HA -0.094 4.460 4.550 0.006 0.000 0.291 51 Y C 0.765 176.342 175.900 -0.538 0.000 1.143 51 Y CA 0.859 58.768 58.100 -0.317 0.000 1.257 51 Y CB 0.034 38.253 38.460 -0.402 0.000 0.984 51 Y HN 0.333 nan 8.280 nan 0.000 0.550 52 H N -2.046 117.051 119.070 0.045 0.000 2.649 52 H HA 0.225 4.785 4.556 0.006 0.000 0.258 52 H C -0.167 175.207 175.328 0.075 0.000 1.165 52 H CA -0.394 55.657 56.048 0.005 0.000 1.006 52 H CB 0.245 29.974 29.762 -0.055 0.000 1.743 52 H HN -0.121 nan 8.280 nan 0.000 0.609 53 V N 0.937 120.923 119.914 0.120 0.000 2.673 53 V HA 0.111 4.234 4.120 0.006 0.000 0.303 53 V C 1.569 177.717 176.094 0.089 0.000 1.046 53 V CA 1.762 64.122 62.300 0.101 0.000 1.126 53 V CB 0.634 32.493 31.823 0.060 0.000 0.934 53 V HN 0.904 nan 8.190 nan 0.000 0.487 54 G N 3.732 112.576 108.800 0.073 0.000 2.234 54 G HA2 -0.230 3.734 3.960 0.006 0.000 0.260 54 G HA3 -0.230 3.734 3.960 0.006 0.000 0.260 54 G C 0.124 175.075 174.900 0.086 0.000 0.987 54 G CA 0.337 45.471 45.100 0.056 0.000 0.625 54 G HN 0.674 nan 8.290 nan 0.000 0.532 55 E N 0.787 121.080 120.200 0.155 0.000 2.283 55 E HA 0.583 4.937 4.350 0.006 0.000 0.271 55 E C 0.166 176.900 176.600 0.224 0.000 1.031 55 E CA -0.225 56.307 56.400 0.221 0.000 0.868 55 E CB 1.093 31.005 29.700 0.352 0.000 1.094 55 E HN 0.186 nan 8.360 nan 0.000 0.401 56 S N 2.192 118.007 115.700 0.192 0.000 2.632 56 S HA 0.255 4.729 4.470 0.006 0.000 0.267 56 S C -2.177 172.472 174.600 0.082 0.000 1.276 56 S CA -1.221 57.054 58.200 0.124 0.000 0.998 56 S CB 0.481 63.729 63.200 0.081 0.000 0.953 56 S HN 0.339 nan 8.310 nan 0.000 0.547 57 P HA 0.050 nan 4.420 nan 0.000 0.271 57 P C -0.368 176.581 177.300 -0.585 0.000 1.233 57 P CA -0.471 62.425 63.100 -0.340 0.000 0.789 57 P CB 0.279 31.857 31.700 -0.204 0.000 0.951 58 D N 0.464 120.190 120.400 -1.124 0.000 2.571 58 D HA -0.166 4.478 4.640 0.006 0.000 0.231 58 D C 1.356 177.478 176.300 -0.297 0.000 1.133 58 D CA 0.582 54.130 54.000 -0.752 0.000 0.862 58 D CB 0.261 40.781 40.800 -0.466 0.000 1.179 58 D HN 0.509 nan 8.370 nan 0.000 0.474 59 H N 5.267 124.204 119.070 -0.220 0.000 2.390 59 H HA -0.145 4.415 4.556 0.006 0.000 0.298 59 H C 1.476 176.651 175.328 -0.254 0.000 1.106 59 H CA 1.585 57.527 56.048 -0.178 0.000 1.297 59 H CB 0.453 30.145 29.762 -0.116 0.000 1.375 59 H HN 0.463 nan 8.280 nan 0.000 0.509 60 R N -0.558 119.665 120.500 -0.462 0.000 2.148 60 R HA -0.054 4.289 4.340 0.006 0.000 0.227 60 R C 2.457 178.362 176.300 -0.658 0.000 1.103 60 R CA 1.433 57.090 56.100 -0.739 0.000 0.983 60 R CB -0.095 29.443 30.300 -1.270 0.000 0.874 60 R HN 0.236 nan 8.270 nan 0.000 0.451 61 T N 0.518 114.819 114.554 -0.421 0.000 2.770 61 T HA -0.057 4.297 4.350 0.006 0.000 0.263 61 T C 1.965 176.584 174.700 -0.136 0.000 1.039 61 T CA 1.071 63.123 62.100 -0.081 0.000 1.142 61 T CB -0.016 68.862 68.868 0.017 0.000 0.868 61 T HN -0.031 nan 8.240 nan 0.000 0.435 62 V N 1.567 121.351 119.914 -0.217 0.000 2.332 62 V HA -0.181 3.942 4.120 0.006 0.000 0.248 62 V C 2.690 178.650 176.094 -0.222 0.000 1.055 62 V CA 1.876 64.062 62.300 -0.191 0.000 1.038 62 V CB -0.829 30.880 31.823 -0.191 0.000 0.651 62 V HN 0.432 nan 8.190 nan 0.000 0.450 63 S N 0.038 115.513 115.700 -0.375 0.000 2.359 63 S HA -0.154 4.319 4.470 0.006 0.000 0.224 63 S C 1.937 176.428 174.600 -0.182 0.000 1.035 63 S CA 1.532 59.533 58.200 -0.332 0.000 1.018 63 S CB -0.321 62.606 63.200 -0.456 0.000 0.876 63 S HN 0.391 nan 8.310 nan 0.000 0.448 64 I N 1.330 121.816 120.570 -0.141 0.000 2.226 64 I HA -0.171 4.002 4.170 0.006 0.000 0.245 64 I C 2.484 178.614 176.117 0.022 0.000 1.100 64 I CA 0.776 62.056 61.300 -0.034 0.000 1.374 64 I CB -1.652 36.378 38.000 0.050 0.000 1.057 64 I HN 0.359 nan 8.210 nan 0.000 0.413 65 C N 0.873 120.199 119.300 0.042 0.000 2.436 65 C HA -0.154 4.310 4.460 0.006 0.000 0.277 65 C C 2.826 177.825 174.990 0.015 0.000 1.241 65 C CA 0.638 59.714 59.018 0.097 0.000 1.721 65 C CB -0.804 26.957 27.740 0.036 0.000 2.043 65 C HN 0.452 nan 8.230 nan 0.000 0.472 66 K N 0.173 120.547 120.400 -0.043 0.000 2.074 66 K HA -0.260 4.063 4.320 0.006 0.000 0.209 66 K C 2.147 178.698 176.600 -0.083 0.000 1.048 66 K CA 1.540 57.790 56.287 -0.062 0.000 0.926 66 K CB -0.381 32.070 32.500 -0.081 0.000 0.713 66 K HN 0.569 nan 8.250 nan 0.000 0.444 67 Q N -0.071 119.661 119.800 -0.113 0.000 2.234 67 Q HA -0.177 4.167 4.340 0.006 0.000 0.206 67 Q C 0.577 176.372 176.000 -0.341 0.000 0.980 67 Q CA 1.472 57.146 55.803 -0.214 0.000 0.869 67 Q CB 0.094 28.681 28.738 -0.252 0.000 0.912 67 Q HN 0.465 nan 8.270 nan 0.000 0.436 68 H N -2.267 116.641 119.070 -0.271 0.000 2.542 68 H HA 0.285 4.845 4.556 0.006 0.000 0.283 68 H C 0.535 175.778 175.328 -0.141 0.000 1.059 68 H CA 0.456 56.340 56.048 -0.273 0.000 1.162 68 H CB 1.048 30.473 29.762 -0.561 0.000 1.539 68 H HN 0.345 nan 8.280 nan 0.000 0.543 69 G N 0.861 109.644 108.800 -0.028 0.000 2.221 69 G HA2 -0.272 3.692 3.960 0.006 0.000 0.265 69 G HA3 -0.272 3.692 3.960 0.006 0.000 0.265 69 G C -0.204 174.652 174.900 -0.073 0.000 1.041 69 G CA 0.458 45.545 45.100 -0.022 0.000 0.807 69 G HN 0.267 nan 8.290 nan 0.000 0.502 70 V N 0.757 120.604 119.914 -0.112 0.000 2.394 70 V HA 0.399 4.523 4.120 0.006 0.000 0.282 70 V C 0.725 176.770 176.094 -0.080 0.000 1.031 70 V CA -0.798 61.364 62.300 -0.229 0.000 0.881 70 V CB 1.592 33.287 31.823 -0.215 0.000 0.982 70 V HN 0.435 nan 8.190 nan 0.000 0.451 71 K N 5.584 125.961 120.400 -0.039 0.000 2.270 71 K HA 0.663 4.986 4.320 0.006 0.000 0.276 71 K C -0.607 175.978 176.600 -0.025 0.000 1.023 71 K CA -0.253 56.026 56.287 -0.014 0.000 0.955 71 K CB 1.589 34.097 32.500 0.013 0.000 0.975 71 K HN 0.592 nan 8.250 nan 0.000 0.471 72 I N 1.749 122.306 120.570 -0.022 0.000 2.610 72 I HA 0.229 4.403 4.170 0.006 0.000 0.289 72 I C -1.976 174.140 176.117 -0.001 0.000 1.163 72 I CA -0.598 60.687 61.300 -0.025 0.000 1.044 72 I CB 1.868 39.839 38.000 -0.047 0.000 1.251 72 I HN 0.705 nan 8.210 nan 0.000 0.424 73 N N 5.140 123.854 118.700 0.023 0.000 2.571 73 N HA 0.478 5.221 4.740 0.006 0.000 0.286 73 N C -1.741 173.832 175.510 0.105 0.000 1.138 73 N CA -0.414 52.663 53.050 0.044 0.000 0.859 73 N CB 0.832 39.335 38.487 0.028 0.000 1.414 73 N HN 0.741 nan 8.380 nan 0.000 0.529 74 H N 0.889 119.941 119.070 -0.030 0.000 3.037 74 H HA 0.593 5.153 4.556 0.006 0.000 0.355 74 H C -1.535 173.789 175.328 -0.006 0.000 1.263 74 H CA -0.624 55.404 56.048 -0.034 0.000 1.129 74 H CB 1.019 30.746 29.762 -0.059 0.000 1.861 74 H HN 0.067 nan 8.280 nan 0.000 0.546 75 K N 1.749 121.854 120.400 -0.492 0.000 2.397 75 K HA 0.416 4.739 4.320 0.006 0.000 0.253 75 K C -0.172 176.210 176.600 -0.364 0.000 0.932 75 K CA -0.444 55.699 56.287 -0.240 0.000 0.795 75 K CB 1.822 34.227 32.500 -0.158 0.000 1.159 75 K HN 0.858 nan 8.250 nan 0.000 0.424 76 G N 2.737 111.544 108.800 0.011 0.000 2.414 76 G HA2 0.169 4.132 3.960 0.006 0.000 0.236 76 G HA3 0.169 4.132 3.960 0.006 0.000 0.236 76 G C -0.379 174.561 174.900 0.067 0.000 1.293 76 G CA -0.041 45.137 45.100 0.130 0.000 0.869 76 G HN 0.568 nan 8.290 nan 0.000 0.556 77 K N 1.141 121.620 120.400 0.131 0.000 2.512 77 K HA 0.539 4.863 4.320 0.006 0.000 0.263 77 K C -1.064 175.717 176.600 0.302 0.000 0.966 77 K CA -1.028 55.370 56.287 0.185 0.000 0.851 77 K CB 2.119 34.733 32.500 0.189 0.000 1.395 77 K HN 0.491 nan 8.250 nan 0.000 0.440 78 Q N 1.825 121.796 119.800 0.285 0.000 2.274 78 Q HA 0.383 4.726 4.340 0.006 0.000 0.260 78 Q C -0.798 175.325 176.000 0.204 0.000 0.974 78 Q CA -0.928 55.009 55.803 0.223 0.000 0.876 78 Q CB 1.755 30.548 28.738 0.093 0.000 1.297 78 Q HN 0.723 nan 8.270 nan 0.000 0.446 79 I N 2.752 123.373 120.570 0.086 0.000 2.836 79 I HA 0.107 4.281 4.170 0.006 0.000 0.285 79 I C -0.789 175.330 176.117 0.004 0.000 1.174 79 I CA 0.130 61.364 61.300 -0.110 0.000 1.405 79 I CB 0.339 38.248 38.000 -0.153 0.000 1.385 79 I HN 0.518 nan 8.210 nan 0.000 0.594 80 K N 4.009 124.376 120.400 -0.055 0.000 2.435 80 K HA 0.274 4.598 4.320 0.006 0.000 0.251 80 K C 0.699 177.247 176.600 -0.087 0.000 0.954 80 K CA -0.282 55.899 56.287 -0.177 0.000 0.820 80 K CB 1.715 33.984 32.500 -0.384 0.000 1.292 80 K HN 0.750 nan 8.250 nan 0.000 0.436 81 T N -1.468 113.106 114.554 0.034 0.000 2.778 81 T HA -0.250 4.104 4.350 0.006 0.000 0.269 81 T C 1.513 176.304 174.700 0.152 0.000 1.050 81 T CA 1.672 63.875 62.100 0.173 0.000 1.137 81 T CB -0.142 68.731 68.868 0.007 0.000 0.860 81 T HN 0.725 nan 8.240 nan 0.000 0.468 82 K N 1.331 121.690 120.400 -0.068 0.000 2.152 82 K HA -0.243 4.080 4.320 0.006 0.000 0.206 82 K C 1.926 178.522 176.600 -0.005 0.000 1.048 82 K CA 1.869 58.112 56.287 -0.073 0.000 0.933 82 K CB -0.815 31.589 32.500 -0.160 0.000 0.721 82 K HN 0.573 nan 8.250 nan 0.000 0.447 83 H N -0.702 118.377 119.070 0.014 0.000 2.489 83 H HA -0.061 4.499 4.556 0.005 0.000 0.295 83 H C 1.290 176.603 175.328 -0.024 0.000 1.082 83 H CA 1.229 57.256 56.048 -0.034 0.000 1.295 83 H CB -0.164 29.385 29.762 -0.355 0.000 1.380 83 H HN 0.189 nan 8.280 nan 0.000 0.548 84 F N 0.284 120.298 119.950 0.108 0.000 2.546 84 F HA -0.117 4.414 4.527 0.007 0.000 0.298 84 F C 1.654 177.494 175.800 0.067 0.000 1.120 84 F CA 0.842 58.888 58.000 0.076 0.000 1.456 84 F CB 0.297 39.309 39.000 0.019 0.000 1.088 84 F HN 0.198 nan 8.300 nan 0.000 0.572 85 D N -0.736 119.780 120.400 0.194 0.000 2.389 85 D HA 0.003 4.647 4.640 0.006 0.000 0.206 85 D C 1.636 177.967 176.300 0.052 0.000 1.055 85 D CA 0.412 54.476 54.000 0.106 0.000 0.856 85 D CB 0.149 40.991 40.800 0.070 0.000 0.957 85 D HN 0.392 nan 8.370 nan 0.000 0.509 86 E N -0.573 119.660 120.200 0.054 0.000 2.318 86 E HA -0.008 4.346 4.350 0.006 0.000 0.193 86 E C -0.147 176.259 176.600 -0.324 0.000 0.998 86 E CA 0.388 56.718 56.400 -0.117 0.000 0.859 86 E CB 0.560 30.184 29.700 -0.126 0.000 0.812 86 E HN 0.225 nan 8.360 nan 0.000 0.492 87 Y N 0.427 120.730 120.300 0.005 0.000 2.446 87 Y HA 0.170 4.724 4.550 0.008 0.000 0.338 87 Y C 0.982 176.881 175.900 -0.001 0.000 1.055 87 Y CA -0.876 57.224 58.100 0.000 0.000 1.101 87 Y CB 1.308 39.736 38.460 -0.054 0.000 1.221 87 Y HN -0.166 nan 8.280 nan 0.000 0.460 88 D N 0.873 121.379 120.400 0.177 0.000 2.240 88 D HA -0.059 4.585 4.640 0.006 0.000 0.206 88 D C -0.676 175.572 176.300 -0.086 0.000 0.963 88 D CA 1.395 55.412 54.000 0.029 0.000 0.863 88 D CB 0.357 41.196 40.800 0.064 0.000 0.973 88 D HN 0.379 nan 8.370 nan 0.000 0.501 89 Y N 0.002 120.360 120.300 0.096 0.000 2.406 89 Y HA 0.459 5.012 4.550 0.005 0.000 0.340 89 Y C -0.156 175.653 175.900 -0.152 0.000 0.975 89 Y CA -0.664 57.450 58.100 0.023 0.000 1.056 89 Y CB 2.049 40.532 38.460 0.040 0.000 1.210 89 Y HN -0.289 nan 8.280 nan 0.000 0.448 90 I N 5.387 125.953 120.570 -0.007 0.000 2.411 90 I HA 0.402 4.576 4.170 0.006 0.000 0.284 90 I C -0.919 175.120 176.117 -0.129 0.000 1.012 90 I CA -0.427 60.756 61.300 -0.194 0.000 1.119 90 I CB 0.990 38.843 38.000 -0.246 0.000 1.261 90 I HN 0.494 nan 8.210 nan 0.000 0.448 91 I N 5.812 126.208 120.570 -0.290 0.000 2.330 91 I HA 0.415 4.589 4.170 0.006 0.000 0.289 91 I C 0.791 176.874 176.117 -0.057 0.000 1.001 91 I CA -0.396 60.791 61.300 -0.188 0.000 1.193 91 I CB 1.541 39.226 38.000 -0.524 0.000 1.345 91 I HN 0.529 nan 8.210 nan 0.000 0.461 92 G N 5.400 114.236 108.800 0.059 0.000 2.477 92 G HA2 0.395 4.358 3.960 0.006 0.000 0.304 92 G HA3 0.395 4.358 3.960 0.006 0.000 0.304 92 G C 0.654 175.654 174.900 0.165 0.000 1.175 92 G CA -0.564 44.595 45.100 0.098 0.000 0.907 92 G HN 0.466 nan 8.290 nan 0.000 0.509 93 M N 0.133 119.827 119.600 0.156 0.000 2.299 93 M HA 0.164 4.648 4.480 0.006 0.000 0.264 93 M C 0.487 176.887 176.300 0.166 0.000 1.095 93 M CA 0.896 56.309 55.300 0.188 0.000 1.165 93 M CB -0.892 31.796 32.600 0.146 0.000 1.349 93 M HN 0.716 nan 8.290 nan 0.000 0.446 94 D N -1.126 119.351 120.400 0.129 0.000 2.585 94 D HA 0.215 4.858 4.640 0.006 0.000 0.254 94 D C 0.561 176.919 176.300 0.096 0.000 1.067 94 D CA -0.525 53.543 54.000 0.114 0.000 1.090 94 D CB 0.764 41.627 40.800 0.106 0.000 1.408 94 D HN -0.148 nan 8.370 nan 0.000 0.554 95 E N -0.185 120.064 120.200 0.082 0.000 2.153 95 E HA -0.165 4.189 4.350 0.006 0.000 0.194 95 E C 1.838 178.477 176.600 0.066 0.000 0.988 95 E CA 1.619 58.060 56.400 0.068 0.000 0.811 95 E CB -0.296 29.438 29.700 0.057 0.000 0.746 95 E HN 0.586 nan 8.360 nan 0.000 0.466 96 S N 0.832 116.574 115.700 0.070 0.000 2.423 96 S HA -0.128 4.345 4.470 0.006 0.000 0.231 96 S C 1.610 176.253 174.600 0.071 0.000 1.014 96 S CA 1.209 59.449 58.200 0.067 0.000 0.965 96 S CB -0.418 62.825 63.200 0.071 0.000 0.785 96 S HN 0.259 nan 8.310 nan 0.000 0.495 97 N N 1.178 119.926 118.700 0.080 0.000 2.216 97 N HA 0.066 4.809 4.740 0.006 0.000 0.183 97 N C 1.497 177.056 175.510 0.082 0.000 1.017 97 N CA 1.269 54.369 53.050 0.083 0.000 0.861 97 N CB -0.180 38.360 38.487 0.090 0.000 0.986 97 N HN 0.282 nan 8.380 nan 0.000 0.428 98 I N 1.628 122.246 120.570 0.079 0.000 2.252 98 I HA -0.235 3.939 4.170 0.006 0.000 0.245 98 I C 2.225 178.382 176.117 0.067 0.000 1.102 98 I CA 1.072 62.419 61.300 0.078 0.000 1.385 98 I CB -1.502 36.540 38.000 0.071 0.000 1.064 98 I HN 0.329 nan 8.210 nan 0.000 0.414 99 N N 1.603 120.337 118.700 0.056 0.000 2.043 99 N HA -0.242 4.502 4.740 0.006 0.000 0.193 99 N C 1.482 177.018 175.510 0.043 0.000 1.037 99 N CA 1.703 54.779 53.050 0.044 0.000 0.851 99 N CB -0.091 38.419 38.487 0.039 0.000 1.027 99 N HN 0.320 nan 8.380 nan 0.000 0.422 100 N N 0.981 119.713 118.700 0.053 0.000 2.166 100 N HA -0.082 4.662 4.740 0.006 0.000 0.186 100 N C 1.966 177.518 175.510 0.069 0.000 1.019 100 N CA 0.580 53.662 53.050 0.052 0.000 0.856 100 N CB -0.372 38.150 38.487 0.058 0.000 0.993 100 N HN 0.357 nan 8.380 nan 0.000 0.426 101 L N 1.014 122.300 121.223 0.104 0.000 2.072 101 L HA -0.077 4.266 4.340 0.006 0.000 0.205 101 L C 2.223 179.160 176.870 0.112 0.000 1.079 101 L CA 1.046 55.998 54.840 0.186 0.000 0.752 101 L CB -0.205 41.981 42.059 0.213 0.000 0.906 101 L HN 0.080 nan 8.230 nan 0.000 0.436 102 K N -0.045 120.393 120.400 0.064 0.000 2.147 102 K HA -0.155 4.169 4.320 0.006 0.000 0.205 102 K C 2.113 178.684 176.600 -0.048 0.000 1.049 102 K CA 1.046 57.338 56.287 0.009 0.000 0.936 102 K CB 0.023 32.534 32.500 0.018 0.000 0.722 102 K HN 0.250 nan 8.250 nan 0.000 0.446 103 K N 0.880 121.262 120.400 -0.030 0.000 2.097 103 K HA -0.090 4.233 4.320 0.006 0.000 0.205 103 K C 2.112 178.655 176.600 -0.095 0.000 1.050 103 K CA 1.214 57.472 56.287 -0.049 0.000 0.938 103 K CB -0.094 32.394 32.500 -0.021 0.000 0.718 103 K HN 0.357 nan 8.250 nan 0.000 0.442 104 I N -1.072 119.431 120.570 -0.112 0.000 3.578 104 I HA 0.023 4.197 4.170 0.006 0.000 0.295 104 I C 0.814 176.652 176.117 -0.464 0.000 1.280 104 I CA -0.075 61.114 61.300 -0.185 0.000 1.347 104 I CB -0.203 37.752 38.000 -0.076 0.000 1.051 104 I HN -0.017 nan 8.210 nan 0.000 0.460 105 Q N 3.809 123.259 119.800 -0.584 0.000 2.286 105 Q HA 0.279 4.623 4.340 0.006 0.000 0.267 105 Q C -2.203 173.485 176.000 -0.521 0.000 1.028 105 Q CA -1.761 53.467 55.803 -0.957 0.000 0.901 105 Q CB 0.630 29.018 28.738 -0.583 0.000 1.183 105 Q HN 0.196 nan 8.270 nan 0.000 0.392 106 P HA 0.025 nan 4.420 nan 0.000 0.271 106 P C -1.000 176.212 177.300 -0.147 0.000 1.216 106 P CA -0.193 62.769 63.100 -0.230 0.000 0.771 106 P CB 0.676 32.280 31.700 -0.161 0.000 0.864 107 E N 1.847 121.987 120.200 -0.101 0.000 2.442 107 E HA 0.298 4.652 4.350 0.006 0.000 0.262 107 E C 1.218 177.792 176.600 -0.043 0.000 1.004 107 E CA 1.389 57.750 56.400 -0.065 0.000 0.928 107 E CB -0.353 29.315 29.700 -0.052 0.000 0.937 107 E HN 0.703 nan 8.360 nan 0.000 0.446 108 G N 3.191 111.974 108.800 -0.028 0.000 2.305 108 G HA2 -0.287 3.676 3.960 0.006 0.000 0.287 108 G HA3 -0.287 3.676 3.960 0.006 0.000 0.287 108 G C 0.033 174.932 174.900 -0.001 0.000 1.036 108 G CA 0.593 45.685 45.100 -0.014 0.000 0.887 108 G HN 0.696 nan 8.290 nan 0.000 0.505 109 S N -1.402 114.304 115.700 0.010 0.000 2.646 109 S HA 0.630 5.103 4.470 0.006 0.000 0.276 109 S C 1.375 176.012 174.600 0.063 0.000 1.222 109 S CA 0.175 58.405 58.200 0.050 0.000 1.014 109 S CB 2.070 65.326 63.200 0.093 0.000 0.991 109 S HN 0.697 nan 8.310 nan 0.000 0.533 110 K N 1.740 122.181 120.400 0.069 0.000 2.026 110 K HA 0.034 4.357 4.320 0.006 0.000 0.208 110 K C 0.889 177.516 176.600 0.045 0.000 1.048 110 K CA 1.080 57.393 56.287 0.042 0.000 0.929 110 K CB -0.906 31.613 32.500 0.030 0.000 0.713 110 K HN 0.843 nan 8.250 nan 0.000 0.439 111 A N 1.983 124.865 122.820 0.104 0.000 2.587 111 A HA -0.003 4.321 4.320 0.006 0.000 0.235 111 A C -0.664 176.962 177.584 0.070 0.000 1.044 111 A CA 0.376 52.468 52.037 0.092 0.000 0.754 111 A CB 0.029 19.108 19.000 0.131 0.000 0.968 111 A HN 0.413 nan 8.150 nan 0.000 0.509 112 K N 1.968 122.366 120.400 -0.002 0.000 2.213 112 K HA 0.458 4.782 4.320 0.006 0.000 0.270 112 K C -1.198 175.457 176.600 0.092 0.000 1.002 112 K CA -0.548 55.745 56.287 0.010 0.000 0.868 112 K CB 1.900 34.349 32.500 -0.085 0.000 1.093 112 K HN 0.396 nan 8.250 nan 0.000 0.454 113 V N 4.194 124.176 119.914 0.113 0.000 2.370 113 V HA 0.263 4.387 4.120 0.006 0.000 0.279 113 V C -0.112 176.056 176.094 0.124 0.000 1.029 113 V CA -0.469 61.908 62.300 0.127 0.000 0.870 113 V CB 0.588 32.507 31.823 0.159 0.000 0.984 113 V HN 0.946 nan 8.190 nan 0.000 0.451 114 C N 4.164 123.558 119.300 0.157 0.000 3.236 114 C HA 0.628 5.092 4.460 0.006 0.000 0.312 114 C C -0.361 174.739 174.990 0.183 0.000 1.374 114 C CA -1.306 57.807 59.018 0.159 0.000 1.455 114 C CB 1.224 29.083 27.740 0.199 0.000 1.834 114 C HN 0.679 nan 8.230 nan 0.000 0.460 115 L N 1.373 122.690 121.223 0.156 0.000 2.349 115 L HA 0.244 4.587 4.340 0.006 0.000 0.275 115 L C 0.940 178.015 176.870 0.340 0.000 1.115 115 L CA -0.252 54.696 54.840 0.179 0.000 0.820 115 L CB 1.031 43.141 42.059 0.086 0.000 1.135 115 L HN 0.898 nan 8.230 nan 0.000 0.445 116 F N 2.453 122.510 119.950 0.178 0.000 2.161 116 F HA -0.156 4.375 4.527 0.007 0.000 0.300 116 F C 1.875 177.610 175.800 -0.107 0.000 1.089 116 F CA 0.858 58.996 58.000 0.229 0.000 1.282 116 F CB 0.336 39.493 39.000 0.261 0.000 1.010 116 F HN 0.730 nan 8.300 nan 0.000 0.485 117 G N -0.672 107.981 108.800 -0.244 0.000 2.882 117 G HA2 -0.180 3.784 3.960 0.006 0.000 0.206 117 G HA3 -0.180 3.784 3.960 0.006 0.000 0.206 117 G C 0.802 175.485 174.900 -0.361 0.000 1.155 117 G CA 0.323 44.935 45.100 -0.814 0.000 0.800 117 G HN 0.265 nan 8.290 nan 0.000 0.524 118 D N -0.457 119.851 120.400 -0.153 0.000 2.347 118 D HA -0.012 4.632 4.640 0.006 0.000 0.215 118 D C 1.277 177.352 176.300 -0.376 0.000 0.976 118 D CA 0.251 54.077 54.000 -0.291 0.000 0.884 118 D CB 0.037 40.558 40.800 -0.465 0.000 0.915 118 D HN 0.511 nan 8.370 nan 0.000 0.526 119 W N 1.309 122.538 121.300 -0.119 0.000 3.330 119 W HA 0.151 4.816 4.660 0.007 0.000 0.348 119 W C 0.756 177.255 176.519 -0.033 0.000 1.205 119 W CA -0.756 56.575 57.345 -0.024 0.000 1.841 119 W CB -0.387 29.145 29.460 0.121 0.000 1.084 119 W HN -0.134 nan 8.180 nan 0.000 0.665 120 N N 0.640 119.352 118.700 0.020 0.000 2.482 120 N HA -0.037 4.707 4.740 0.006 0.000 0.260 120 N C 1.323 176.977 175.510 0.240 0.000 1.236 120 N CA 0.936 54.139 53.050 0.254 0.000 0.938 120 N CB 1.260 39.858 38.487 0.185 0.000 1.128 120 N HN -0.069 nan 8.380 nan 0.000 0.448 121 T N -1.268 113.498 114.554 0.353 0.000 3.037 121 T HA 0.122 4.476 4.350 0.006 0.000 0.251 121 T C 0.222 175.026 174.700 0.174 0.000 1.079 121 T CA 0.091 62.332 62.100 0.236 0.000 1.067 121 T CB -0.372 68.667 68.868 0.284 0.000 0.948 121 T HN 0.674 nan 8.240 nan 0.000 0.496 122 N N 2.353 121.165 118.700 0.187 0.000 2.735 122 N HA -0.157 4.586 4.740 0.006 0.000 0.248 122 N C -0.058 175.509 175.510 0.095 0.000 1.083 122 N CA 1.005 54.127 53.050 0.120 0.000 0.703 122 N CB -1.356 37.182 38.487 0.085 0.000 1.005 122 N HN 0.884 nan 8.380 nan 0.000 0.550 123 D N -2.222 118.243 120.400 0.107 0.000 2.350 123 D HA 0.259 4.903 4.640 0.006 0.000 0.213 123 D C 1.459 177.789 176.300 0.049 0.000 1.031 123 D CA 0.501 54.550 54.000 0.081 0.000 0.861 123 D CB 0.153 41.016 40.800 0.105 0.000 0.926 123 D HN 0.368 nan 8.370 nan 0.000 0.520 124 G N -0.888 107.936 108.800 0.039 0.000 2.179 124 G HA2 -0.321 3.643 3.960 0.006 0.000 0.220 124 G HA3 -0.321 3.643 3.960 0.006 0.000 0.220 124 G C 1.200 176.085 174.900 -0.025 0.000 0.990 124 G CA 0.405 45.515 45.100 0.017 0.000 0.646 124 G HN 0.300 nan 8.290 nan 0.000 0.517 125 T N -0.316 114.184 114.554 -0.090 0.000 2.674 125 T HA 0.245 4.599 4.350 0.006 0.000 0.265 125 T C 1.359 175.928 174.700 -0.219 0.000 1.039 125 T CA 2.049 64.025 62.100 -0.206 0.000 1.150 125 T CB -0.219 68.380 68.868 -0.449 0.000 0.864 125 T HN 1.592 nan 8.240 nan 0.000 0.427 126 V N -1.403 118.359 119.914 -0.253 0.000 3.130 126 V HA 0.571 4.695 4.120 0.006 0.000 0.310 126 V C -1.190 174.945 176.094 0.069 0.000 1.158 126 V CA -1.492 60.733 62.300 -0.124 0.000 1.029 126 V CB 2.107 33.677 31.823 -0.421 0.000 1.057 126 V HN 0.131 nan 8.190 nan 0.000 0.436 127 Q N 0.465 120.379 119.800 0.190 0.000 2.306 127 Q HA 0.330 4.673 4.340 0.006 0.000 0.241 127 Q C 0.798 176.969 176.000 0.285 0.000 0.948 127 Q CA 0.008 55.941 55.803 0.216 0.000 0.886 127 Q CB 1.438 30.323 28.738 0.246 0.000 1.227 127 Q HN 0.874 nan 8.270 nan 0.000 0.457 128 T N 0.562 115.262 114.554 0.243 0.000 2.821 128 T HA -0.015 4.339 4.350 0.006 0.000 0.267 128 T C 0.852 175.692 174.700 0.234 0.000 1.046 128 T CA 0.796 63.036 62.100 0.233 0.000 1.139 128 T CB 0.172 69.100 68.868 0.101 0.000 0.871 128 T HN 0.333 nan 8.240 nan 0.000 0.454 129 I N 1.889 122.578 120.570 0.197 0.000 2.365 129 I HA 0.299 4.473 4.170 0.006 0.000 0.291 129 I C 0.116 176.351 176.117 0.197 0.000 1.004 129 I CA -1.107 60.301 61.300 0.179 0.000 1.311 129 I CB 0.904 38.983 38.000 0.132 0.000 1.401 129 I HN 0.142 nan 8.210 nan 0.000 0.491 130 I N 6.225 126.914 120.570 0.197 0.000 2.256 130 I HA 0.126 4.299 4.170 0.006 0.000 0.294 130 I C 0.712 176.896 176.117 0.113 0.000 1.127 130 I CA -0.297 61.091 61.300 0.146 0.000 1.247 130 I CB -0.091 38.008 38.000 0.165 0.000 1.460 130 I HN 0.515 nan 8.210 nan 0.000 0.511 131 E N 3.979 124.246 120.200 0.111 0.000 2.373 131 E HA -0.006 4.347 4.350 0.006 0.000 0.267 131 E C -0.150 176.485 176.600 0.058 0.000 1.032 131 E CA -0.415 56.043 56.400 0.096 0.000 0.889 131 E CB 0.775 30.538 29.700 0.106 0.000 0.984 131 E HN 0.357 nan 8.360 nan 0.000 0.425 132 D N 3.574 124.022 120.400 0.081 0.000 2.434 132 D HA -0.028 4.616 4.640 0.006 0.000 0.252 132 D C -1.537 174.791 176.300 0.047 0.000 1.185 132 D CA -1.451 52.598 54.000 0.082 0.000 0.886 132 D CB 0.882 41.781 40.800 0.165 0.000 1.148 132 D HN 0.190 nan 8.370 nan 0.000 0.483 133 P HA 0.035 nan 4.420 nan 0.000 0.267 133 P C 1.452 178.709 177.300 -0.071 0.000 1.289 133 P CA -0.189 62.744 63.100 -0.279 0.000 0.866 133 P CB 0.070 31.177 31.700 -0.989 0.000 1.309 134 W N 1.406 122.671 121.300 -0.057 0.000 2.304 134 W HA -0.240 4.423 4.660 0.006 0.000 0.315 134 W C 1.507 178.018 176.519 -0.014 0.000 1.233 134 W CA 1.839 59.199 57.345 0.025 0.000 1.261 134 W CB -1.114 28.285 29.460 -0.101 0.000 1.150 134 W HN -0.084 nan 8.180 nan 0.000 0.494 135 Y N -0.541 119.859 120.300 0.167 0.000 2.529 135 Y HA 0.202 4.756 4.550 0.006 0.000 0.290 135 Y C 1.901 177.782 175.900 -0.031 0.000 1.177 135 Y CA 0.347 58.442 58.100 -0.009 0.000 1.305 135 Y CB -0.821 37.713 38.460 0.122 0.000 1.047 135 Y HN -0.108 nan 8.280 nan 0.000 0.522 136 G N -0.074 108.800 108.800 0.124 0.000 2.714 136 G HA2 0.339 4.303 3.960 0.006 0.000 0.197 136 G HA3 0.339 4.303 3.960 0.006 0.000 0.197 136 G C -0.898 174.066 174.900 0.107 0.000 1.449 136 G CA -0.217 44.946 45.100 0.105 0.000 1.065 136 G HN 0.238 nan 8.290 nan 0.000 0.575 137 D N -2.534 117.951 120.400 0.141 0.000 2.585 137 D HA 0.331 4.975 4.640 0.006 0.000 0.254 137 D C 1.018 177.468 176.300 0.250 0.000 1.067 137 D CA -0.943 53.140 54.000 0.137 0.000 1.090 137 D CB 0.997 41.834 40.800 0.062 0.000 1.408 137 D HN 0.150 nan 8.370 nan 0.000 0.554 138 I N -0.236 120.413 120.570 0.131 0.000 2.300 138 I HA -0.285 3.889 4.170 0.006 0.000 0.252 138 I C 2.147 178.383 176.117 0.198 0.000 1.119 138 I CA 1.762 63.130 61.300 0.114 0.000 1.384 138 I CB -0.469 37.521 38.000 -0.016 0.000 1.062 138 I HN 0.568 nan 8.210 nan 0.000 0.426 139 Q N 0.234 120.120 119.800 0.144 0.000 2.124 139 Q HA -0.222 4.122 4.340 0.006 0.000 0.202 139 Q C 1.794 177.894 176.000 0.166 0.000 0.977 139 Q CA 2.024 57.900 55.803 0.122 0.000 0.850 139 Q CB -0.147 28.631 28.738 0.068 0.000 0.901 139 Q HN 0.544 nan 8.270 nan 0.000 0.429 140 D N -0.985 119.525 120.400 0.183 0.000 2.183 140 D HA -0.116 4.528 4.640 0.006 0.000 0.203 140 D C 1.429 177.790 176.300 0.102 0.000 0.969 140 D CA 0.812 54.887 54.000 0.124 0.000 0.842 140 D CB -0.108 40.712 40.800 0.035 0.000 0.957 140 D HN 0.290 nan 8.370 nan 0.000 0.484 141 F N 1.334 121.331 119.950 0.078 0.000 2.146 141 F HA -0.110 4.421 4.527 0.006 0.000 0.298 141 F C 2.500 178.351 175.800 0.085 0.000 1.096 141 F CA 0.798 58.836 58.000 0.063 0.000 1.275 141 F CB -0.282 38.733 39.000 0.025 0.000 1.008 141 F HN -0.140 nan 8.300 nan 0.000 0.480 142 E N -0.177 120.190 120.200 0.277 0.000 2.058 142 E HA -0.294 4.060 4.350 0.006 0.000 0.194 142 E C 2.099 178.817 176.600 0.197 0.000 0.997 142 E CA 1.562 58.078 56.400 0.194 0.000 0.801 142 E CB -0.834 28.957 29.700 0.152 0.000 0.746 142 E HN 0.465 nan 8.360 nan 0.000 0.450 143 Y N 0.968 121.301 120.300 0.054 0.000 2.224 143 Y HA -0.141 4.413 4.550 0.007 0.000 0.289 143 Y C 1.807 177.691 175.900 -0.026 0.000 1.146 143 Y CA 1.882 59.985 58.100 0.004 0.000 1.182 143 Y CB -0.418 38.034 38.460 -0.013 0.000 0.983 143 Y HN 0.105 nan 8.280 nan 0.000 0.524 144 N N -0.137 118.529 118.700 -0.057 0.000 2.084 144 N HA -0.233 4.511 4.740 0.006 0.000 0.190 144 N C 1.820 177.200 175.510 -0.217 0.000 1.030 144 N CA 1.618 54.562 53.050 -0.175 0.000 0.849 144 N CB -1.078 37.344 38.487 -0.107 0.000 1.012 144 N HN 0.462 nan 8.380 nan 0.000 0.423 145 F N 2.052 121.870 119.950 -0.220 0.000 2.091 145 F HA -0.241 4.290 4.527 0.006 0.000 0.299 145 F C 2.375 177.976 175.800 -0.331 0.000 1.103 145 F CA 1.672 59.505 58.000 -0.278 0.000 1.228 145 F CB -0.059 38.743 39.000 -0.331 0.000 0.984 145 F HN -0.024 nan 8.300 nan 0.000 0.477 146 K N -0.015 120.356 120.400 -0.048 0.000 2.032 146 K HA -0.252 4.071 4.320 0.006 0.000 0.209 146 K C 2.108 178.452 176.600 -0.426 0.000 1.048 146 K CA 1.981 58.174 56.287 -0.157 0.000 0.927 146 K CB -0.273 32.139 32.500 -0.147 0.000 0.712 146 K HN 0.434 nan 8.250 nan 0.000 0.441 147 Q N 0.263 119.665 119.800 -0.663 0.000 2.020 147 Q HA -0.152 4.192 4.340 0.006 0.000 0.202 147 Q C 2.246 177.624 176.000 -1.036 0.000 0.982 147 Q CA 1.819 57.050 55.803 -0.953 0.000 0.838 147 Q CB -0.132 28.086 28.738 -0.866 0.000 0.899 147 Q HN 0.373 nan 8.270 nan 0.000 0.423 148 I N 0.232 120.392 120.570 -0.682 0.000 2.286 148 I HA -0.262 3.912 4.170 0.006 0.000 0.248 148 I C 2.246 178.072 176.117 -0.486 0.000 1.115 148 I CA 1.045 62.008 61.300 -0.562 0.000 1.392 148 I CB -0.248 37.528 38.000 -0.374 0.000 1.065 148 I HN 0.220 nan 8.210 nan 0.000 0.418 149 T N -0.193 114.076 114.554 -0.474 0.000 2.674 149 T HA -0.255 4.099 4.350 0.006 0.000 0.265 149 T C 1.782 176.371 174.700 -0.184 0.000 1.039 149 T CA 1.611 63.525 62.100 -0.310 0.000 1.150 149 T CB -0.434 68.284 68.868 -0.249 0.000 0.864 149 T HN 0.320 nan 8.240 nan 0.000 0.427 150 Y N 1.034 121.111 120.300 -0.372 0.000 2.097 150 Y HA -0.162 4.392 4.550 0.006 0.000 0.282 150 Y C 1.921 177.734 175.900 -0.146 0.000 1.152 150 Y CA 1.376 59.309 58.100 -0.279 0.000 1.136 150 Y CB -0.656 37.565 38.460 -0.398 0.000 0.975 150 Y HN 0.311 nan 8.280 nan 0.000 0.498 151 F N -1.251 118.545 119.950 -0.256 0.000 2.234 151 F HA -0.206 4.324 4.527 0.006 0.000 0.299 151 F C 2.481 178.148 175.800 -0.221 0.000 1.087 151 F CA 0.626 58.382 58.000 -0.408 0.000 1.340 151 F CB -0.406 37.933 39.000 -1.102 0.000 1.031 151 F HN -0.040 nan 8.300 nan 0.000 0.500 152 S N 0.326 116.046 115.700 0.034 0.000 2.368 152 S HA -0.176 4.298 4.470 0.006 0.000 0.225 152 S C 1.820 176.532 174.600 0.186 0.000 1.030 152 S CA 1.150 59.552 58.200 0.337 0.000 0.999 152 S CB -0.223 63.112 63.200 0.226 0.000 0.844 152 S HN 0.347 nan 8.310 nan 0.000 0.459 153 K N 0.765 121.179 120.400 0.023 0.000 2.057 153 K HA -0.027 4.297 4.320 0.006 0.000 0.206 153 K C 2.440 179.045 176.600 0.009 0.000 1.050 153 K CA 0.938 57.213 56.287 -0.020 0.000 0.935 153 K CB -0.099 32.343 32.500 -0.096 0.000 0.715 153 K HN 0.250 nan 8.250 nan 0.000 0.439 154 Q N 0.057 119.851 119.800 -0.010 0.000 2.084 154 Q HA -0.157 4.187 4.340 0.006 0.000 0.202 154 Q C 2.011 178.108 176.000 0.162 0.000 0.978 154 Q CA 1.318 57.163 55.803 0.069 0.000 0.844 154 Q CB -0.394 28.415 28.738 0.119 0.000 0.898 154 Q HN 0.318 nan 8.270 nan 0.000 0.426 155 F N 1.414 121.313 119.950 -0.085 0.000 2.075 155 F HA -0.198 4.332 4.527 0.005 0.000 0.297 155 F C 2.086 177.843 175.800 -0.072 0.000 1.113 155 F CA 1.161 58.945 58.000 -0.360 0.000 1.218 155 F CB -0.188 38.545 39.000 -0.445 0.000 0.984 155 F HN -0.041 nan 8.300 nan 0.000 0.472 156 L N 0.488 121.908 121.223 0.328 0.000 2.079 156 L HA -0.269 4.075 4.340 0.006 0.000 0.210 156 L C 2.560 179.470 176.870 0.067 0.000 1.081 156 L CA 1.963 56.934 54.840 0.218 0.000 0.752 156 L CB -0.827 41.315 42.059 0.139 0.000 0.896 156 L HN 0.196 nan 8.230 nan 0.000 0.433 157 K N -0.077 120.355 120.400 0.052 0.000 2.155 157 K HA -0.137 4.187 4.320 0.006 0.000 0.203 157 K C 2.057 178.674 176.600 0.029 0.000 1.052 157 K CA 0.971 57.278 56.287 0.032 0.000 0.948 157 K CB 0.242 32.760 32.500 0.030 0.000 0.728 157 K HN 0.081 nan 8.250 nan 0.000 0.448 158 K N 0.284 120.708 120.400 0.038 0.000 2.308 158 K HA 0.032 4.356 4.320 0.006 0.000 0.197 158 K C 1.078 177.676 176.600 -0.004 0.000 1.049 158 K CA 0.655 56.982 56.287 0.067 0.000 0.991 158 K CB 0.637 33.275 32.500 0.230 0.000 0.836 158 K HN 0.203 nan 8.250 nan 0.000 0.500 159 E N 0.315 120.408 120.200 -0.178 0.000 2.498 159 E HA 0.164 4.518 4.350 0.006 0.000 0.203 159 E C 0.767 177.279 176.600 -0.147 0.000 1.013 159 E CA -0.059 56.203 56.400 -0.231 0.000 0.927 159 E CB 0.748 30.032 29.700 -0.694 0.000 1.012 159 E HN 0.151 nan 8.360 nan 0.000 0.482 160 L N 0.000 121.166 121.223 -0.095 0.000 2.949 160 L HA 0.000 4.344 4.340 0.006 0.000 0.249 160 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 160 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502