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 1bj7_1_A DATA FIRST_RESID 7 DATA SEQUENCE IDPSKIPGEW RIIYAAADNK DKIVEGGPLR NYYRRIEcIN DcESLSITFY DATA SEQUENCE LKDQGTcLLL TEVAKRQEGY VYVLEFYGTN TLEVIHVSEN MLVTYVENYD DATA SEQUENCE GERITKMTEG LAKGTSFTPE ELEKYQQLNS ERGVPNENIE NLIKTDNcPP 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.006 176.117 -0.184 0.000 1.063 7 I CA 0.000 61.149 61.300 -0.251 0.000 1.566 7 I CB 0.000 37.749 38.000 -0.417 0.000 1.214 8 D N 9.313 129.622 120.400 -0.152 0.000 2.412 8 D HA 0.422 5.185 4.640 0.205 0.000 0.224 8 D C -1.388 174.870 176.300 -0.070 0.000 1.093 8 D CA -1.954 52.005 54.000 -0.068 0.000 0.850 8 D CB 2.273 43.050 40.800 -0.038 0.000 1.046 8 D HN 0.182 nan 8.370 nan 0.000 0.507 9 P HA -0.162 nan 4.420 nan 0.000 0.219 9 P C 1.098 178.439 177.300 0.068 0.000 1.146 9 P CA 0.774 63.897 63.100 0.039 0.000 0.808 9 P CB 0.149 31.971 31.700 0.203 0.000 0.779 10 S N -0.760 114.974 115.700 0.057 0.000 2.474 10 S HA -0.028 4.565 4.470 0.205 0.000 0.235 10 S C 1.669 176.309 174.600 0.066 0.000 0.997 10 S CA 0.559 58.795 58.200 0.060 0.000 0.949 10 S CB -0.639 62.587 63.200 0.044 0.000 0.766 10 S HN 0.052 nan 8.310 nan 0.000 0.517 11 K N 0.959 121.402 120.400 0.071 0.000 2.393 11 K HA 0.376 4.819 4.320 0.205 0.000 0.193 11 K C 1.621 178.370 176.600 0.249 0.000 1.026 11 K CA 0.072 56.433 56.287 0.124 0.000 1.064 11 K CB -0.373 32.192 32.500 0.108 0.000 0.833 11 K HN 0.475 nan 8.250 nan 0.000 0.521 12 I N 1.707 122.386 120.570 0.181 0.000 2.142 12 I HA -0.150 4.143 4.170 0.205 0.000 0.240 12 I C -1.339 174.988 176.117 0.349 0.000 1.078 12 I CA 0.451 61.881 61.300 0.218 0.000 1.343 12 I CB -1.180 36.877 38.000 0.095 0.000 1.046 12 I HN -0.041 nan 8.210 nan 0.000 0.405 13 P HA 0.267 nan 4.420 nan 0.000 0.271 13 P C -0.240 177.158 177.300 0.163 0.000 1.218 13 P CA 0.499 63.717 63.100 0.196 0.000 0.780 13 P CB 0.981 32.745 31.700 0.107 0.000 0.901 14 G N 0.890 109.763 108.800 0.121 0.000 2.356 14 G HA2 0.036 4.119 3.960 0.205 0.000 0.300 14 G HA3 0.036 4.119 3.960 0.205 0.000 0.300 14 G C -1.677 173.148 174.900 -0.125 0.000 1.331 14 G CA -0.713 44.323 45.100 -0.108 0.000 0.905 14 G HN 0.370 nan 8.290 nan 0.000 0.587 15 E N -0.014 120.036 120.200 -0.250 0.000 2.105 15 E HA 0.369 4.842 4.350 0.205 0.000 0.285 15 E C -1.066 175.401 176.600 -0.222 0.000 1.055 15 E CA 0.085 56.412 56.400 -0.122 0.000 0.843 15 E CB 1.018 30.664 29.700 -0.090 0.000 1.067 15 E HN 0.362 nan 8.360 nan 0.000 0.398 16 W N 2.122 123.480 121.300 0.096 0.000 2.761 16 W HA 0.392 5.171 4.660 0.199 0.000 0.340 16 W C 0.390 176.976 176.519 0.111 0.000 1.072 16 W CA -0.818 56.578 57.345 0.084 0.000 1.215 16 W CB 1.453 30.952 29.460 0.066 0.000 1.420 16 W HN 0.159 nan 8.180 nan 0.000 0.519 17 R N 2.324 123.031 120.500 0.345 0.000 2.664 17 R HA 0.585 5.048 4.340 0.205 0.000 0.286 17 R C -0.943 175.436 176.300 0.131 0.000 0.967 17 R CA -1.223 55.009 56.100 0.221 0.000 0.933 17 R CB 2.426 32.801 30.300 0.125 0.000 1.146 17 R HN 0.544 nan 8.270 nan 0.000 0.468 18 I N 3.966 124.593 120.570 0.095 0.000 2.325 18 I HA 0.064 4.357 4.170 0.205 0.000 0.291 18 I C 0.483 176.499 176.117 -0.168 0.000 1.019 18 I CA -0.326 60.935 61.300 -0.066 0.000 1.302 18 I CB 0.670 38.660 38.000 -0.017 0.000 1.401 18 I HN 0.653 nan 8.210 nan 0.000 0.485 19 I N 7.695 128.035 120.570 -0.383 0.000 2.810 19 I HA 0.091 4.384 4.170 0.205 0.000 0.262 19 I C 0.013 175.627 176.117 -0.837 0.000 1.131 19 I CA 0.756 61.640 61.300 -0.693 0.000 1.453 19 I CB -0.976 36.352 38.000 -1.120 0.000 1.161 19 I HN 0.426 nan 8.210 nan 0.000 0.444 20 Y N -0.014 120.034 120.300 -0.421 0.000 2.581 20 Y HA 0.741 5.417 4.550 0.210 0.000 0.345 20 Y C -0.130 175.666 175.900 -0.173 0.000 1.036 20 Y CA -1.370 56.561 58.100 -0.282 0.000 1.042 20 Y CB 1.729 39.976 38.460 -0.354 0.000 1.289 20 Y HN -0.008 nan 8.280 nan 0.000 0.471 21 A N 0.893 123.813 122.820 0.167 0.000 2.515 21 A HA 0.969 5.411 4.320 0.205 0.000 0.298 21 A C -1.667 176.032 177.584 0.191 0.000 1.059 21 A CA -0.338 51.782 52.037 0.139 0.000 0.698 21 A CB 1.321 20.340 19.000 0.032 0.000 1.289 21 A HN 1.140 nan 8.150 nan 0.000 0.404 22 A N 0.305 123.233 122.820 0.181 0.000 2.486 22 A HA 1.012 5.455 4.320 0.205 0.000 0.300 22 A C -0.453 177.172 177.584 0.068 0.000 1.048 22 A CA 0.057 52.162 52.037 0.113 0.000 0.696 22 A CB 1.448 20.496 19.000 0.081 0.000 1.278 22 A HN 2.655 nan 8.150 nan 0.000 0.405 23 A N 1.213 124.058 122.820 0.042 0.000 2.594 23 A HA 0.659 5.102 4.320 0.205 0.000 0.295 23 A C 0.108 177.706 177.584 0.024 0.000 1.071 23 A CA 0.083 52.139 52.037 0.031 0.000 0.685 23 A CB 0.874 19.887 19.000 0.021 0.000 1.285 23 A HN 1.001 nan 8.150 nan 0.000 0.405 24 D N 0.607 121.023 120.400 0.027 0.000 2.144 24 D HA -0.087 4.676 4.640 0.205 0.000 0.200 24 D C -0.061 176.249 176.300 0.017 0.000 0.978 24 D CA 1.165 55.179 54.000 0.023 0.000 0.833 24 D CB -0.174 40.645 40.800 0.031 0.000 0.961 24 D HN 0.290 nan 8.370 nan 0.000 0.470 25 N N 0.877 119.586 118.700 0.015 0.000 2.767 25 N HA 0.068 4.931 4.740 0.205 0.000 0.238 25 N C 0.671 176.183 175.510 0.003 0.000 1.083 25 N CA -0.124 52.930 53.050 0.008 0.000 0.964 25 N CB 1.508 39.998 38.487 0.006 0.000 1.252 25 N HN 0.229 nan 8.380 nan 0.000 0.512 26 K N 1.428 121.831 120.400 0.005 0.000 2.152 26 K HA -0.166 4.277 4.320 0.205 0.000 0.206 26 K C 1.088 177.686 176.600 -0.003 0.000 1.048 26 K CA 1.307 57.597 56.287 0.005 0.000 0.933 26 K CB 0.250 32.755 32.500 0.008 0.000 0.721 26 K HN 0.502 nan 8.250 nan 0.000 0.447 27 D N 0.470 120.865 120.400 -0.009 0.000 2.221 27 D HA -0.223 4.539 4.640 0.205 0.000 0.204 27 D C 1.121 177.402 176.300 -0.032 0.000 0.982 27 D CA 0.962 54.951 54.000 -0.018 0.000 0.857 27 D CB -0.047 40.741 40.800 -0.020 0.000 0.934 27 D HN 0.104 nan 8.370 nan 0.000 0.475 28 K N 0.711 121.092 120.400 -0.032 0.000 2.211 28 K HA -0.001 4.442 4.320 0.205 0.000 0.203 28 K C 2.269 178.842 176.600 -0.045 0.000 1.050 28 K CA 0.608 56.867 56.287 -0.046 0.000 0.945 28 K CB 0.003 32.484 32.500 -0.031 0.000 0.732 28 K HN 0.569 nan 8.250 nan 0.000 0.451 29 I N -1.850 118.704 120.570 -0.027 0.000 4.082 29 I HA 0.093 4.386 4.170 0.205 0.000 0.337 29 I C 0.713 176.816 176.117 -0.023 0.000 1.352 29 I CA -0.503 60.780 61.300 -0.028 0.000 1.097 29 I CB 0.281 38.274 38.000 -0.011 0.000 1.048 29 I HN -0.301 nan 8.210 nan 0.000 0.393 30 V N 0.018 119.923 119.914 -0.014 0.000 3.133 30 V HA 0.301 4.544 4.120 0.205 0.000 0.305 30 V C 0.500 176.596 176.094 0.003 0.000 1.084 30 V CA -0.579 61.722 62.300 0.001 0.000 1.089 30 V CB 0.666 32.492 31.823 0.004 0.000 1.073 30 V HN 0.291 nan 8.190 nan 0.000 0.477 31 E N 1.671 121.887 120.200 0.026 0.000 2.585 31 E HA 0.387 4.860 4.350 0.205 0.000 0.252 31 E C 1.009 177.626 176.600 0.029 0.000 0.981 31 E CA 1.537 57.967 56.400 0.050 0.000 0.943 31 E CB -0.136 29.603 29.700 0.064 0.000 0.923 31 E HN 1.581 nan 8.360 nan 0.000 0.486 32 G N 2.665 111.483 108.800 0.030 0.000 2.179 32 G HA2 -0.165 3.918 3.960 0.205 0.000 0.220 32 G HA3 -0.165 3.918 3.960 0.205 0.000 0.220 32 G C 0.440 175.316 174.900 -0.041 0.000 0.990 32 G CA -0.242 44.861 45.100 0.005 0.000 0.646 32 G HN 0.865 nan 8.290 nan 0.000 0.517 33 G N 0.250 109.020 108.800 -0.050 0.000 2.420 33 G HA2 0.655 4.737 3.960 0.205 0.000 0.284 33 G HA3 0.655 4.737 3.960 0.205 0.000 0.284 33 G C -0.426 174.377 174.900 -0.161 0.000 1.177 33 G CA -0.493 44.547 45.100 -0.099 0.000 0.841 33 G HN 0.077 nan 8.290 nan 0.000 0.527 34 P HA -0.040 nan 4.420 nan 0.000 0.223 34 P C 1.113 178.309 177.300 -0.173 0.000 1.151 34 P CA 0.736 63.486 63.100 -0.583 0.000 0.787 34 P CB 0.355 31.400 31.700 -1.092 0.000 0.788 35 L N -0.902 120.286 121.223 -0.058 0.000 2.741 35 L HA 0.257 4.720 4.340 0.205 0.000 0.237 35 L C 1.352 178.211 176.870 -0.019 0.000 1.178 35 L CA -0.293 54.583 54.840 0.060 0.000 0.973 35 L CB -0.149 41.934 42.059 0.041 0.000 1.255 35 L HN -0.162 nan 8.230 nan 0.000 0.498 36 R N 1.754 122.219 120.500 -0.057 0.000 2.391 36 R HA 0.222 4.685 4.340 0.205 0.000 0.310 36 R C -0.751 175.408 176.300 -0.236 0.000 1.174 36 R CA -0.073 55.925 56.100 -0.170 0.000 1.118 36 R CB 0.044 30.253 30.300 -0.152 0.000 1.134 36 R HN 0.290 nan 8.270 nan 0.000 0.524 37 N N 3.276 121.817 118.700 -0.265 0.000 2.417 37 N HA 0.145 5.008 4.740 0.205 0.000 0.274 37 N C -1.593 173.839 175.510 -0.131 0.000 0.987 37 N CA -0.609 52.305 53.050 -0.227 0.000 0.912 37 N CB 1.250 39.351 38.487 -0.643 0.000 1.177 37 N HN 0.363 nan 8.380 nan 0.000 0.490 38 Y N 2.254 122.711 120.300 0.262 0.000 2.627 38 Y HA 0.163 4.715 4.550 0.004 0.000 0.347 38 Y C -0.042 176.061 175.900 0.338 0.000 1.099 38 Y CA -0.591 57.680 58.100 0.284 0.000 1.408 38 Y CB -0.513 38.107 38.460 0.266 0.000 1.247 38 Y HN 0.482 nan 8.280 nan 0.000 0.506 39 Y N 2.695 123.150 120.300 0.257 0.000 2.683 39 Y HA -0.009 4.657 4.550 0.194 0.000 0.340 39 Y C 1.399 177.451 175.900 0.255 0.000 1.245 39 Y CA 0.374 58.615 58.100 0.235 0.000 1.485 39 Y CB 0.634 39.177 38.460 0.137 0.000 1.328 39 Y HN 0.502 nan 8.280 nan 0.000 0.603 40 R N 1.016 121.707 120.500 0.318 0.000 2.562 40 R HA 0.258 4.721 4.340 0.205 0.000 0.191 40 R C -0.171 176.261 176.300 0.221 0.000 0.835 40 R CA 0.069 56.313 56.100 0.239 0.000 1.036 40 R CB 0.553 30.938 30.300 0.143 0.000 1.437 40 R HN 0.708 nan 8.270 nan 0.000 0.654 41 R N 0.126 120.755 120.500 0.216 0.000 2.634 41 R HA 0.458 4.921 4.340 0.205 0.000 0.263 41 R C -1.621 174.817 176.300 0.230 0.000 1.060 41 R CA -0.439 55.788 56.100 0.212 0.000 0.898 41 R CB 1.395 31.755 30.300 0.098 0.000 1.253 41 R HN -0.052 nan 8.270 nan 0.000 0.461 42 I N 2.511 123.251 120.570 0.284 0.000 2.498 42 I HA 0.380 4.673 4.170 0.205 0.000 0.290 42 I C -0.497 175.710 176.117 0.150 0.000 1.032 42 I CA -0.710 60.725 61.300 0.224 0.000 1.073 42 I CB 2.241 40.414 38.000 0.288 0.000 1.251 42 I HN 0.552 nan 8.210 nan 0.000 0.426 43 E N 4.151 124.400 120.200 0.081 0.000 2.277 43 E HA 0.495 4.968 4.350 0.205 0.000 0.266 43 E C -1.545 175.082 176.600 0.044 0.000 0.901 43 E CA -0.714 55.722 56.400 0.059 0.000 0.782 43 E CB 2.734 32.455 29.700 0.036 0.000 1.228 43 E HN 0.474 nan 8.360 nan 0.000 0.424 44 c N 2.806 121.437 118.600 0.053 0.000 2.322 44 c HA 0.389 5.082 4.570 0.205 0.000 0.324 44 c C -0.159 173.964 174.090 0.054 0.000 1.284 44 c CA -0.760 55.602 56.329 0.056 0.000 1.606 44 c CB -0.211 42.347 42.510 0.081 0.000 2.251 44 c HN 0.539 nan 8.230 nan 0.000 0.502 45 I N 5.192 125.795 120.570 0.055 0.000 2.329 45 I HA 0.125 4.417 4.170 0.205 0.000 0.295 45 I C 0.250 176.402 176.117 0.057 0.000 1.109 45 I CA 0.243 61.572 61.300 0.049 0.000 1.297 45 I CB -0.973 37.055 38.000 0.047 0.000 1.433 45 I HN 0.685 nan 8.210 nan 0.000 0.509 46 N N 5.514 124.243 118.700 0.048 0.000 2.620 46 N HA -0.264 4.599 4.740 0.205 0.000 0.293 46 N C 0.434 175.978 175.510 0.057 0.000 1.178 46 N CA 1.075 54.153 53.050 0.046 0.000 0.750 46 N CB -0.714 37.795 38.487 0.036 0.000 0.949 46 N HN 0.723 nan 8.380 nan 0.000 0.555 47 D N -1.164 119.276 120.400 0.066 0.000 3.091 47 D HA -0.205 4.558 4.640 0.205 0.000 0.216 47 D C -0.236 176.133 176.300 0.115 0.000 1.129 47 D CA 1.274 55.322 54.000 0.081 0.000 0.913 47 D CB -1.410 39.429 40.800 0.064 0.000 1.101 47 D HN 0.850 nan 8.370 nan 0.000 0.426 48 c N -1.066 117.610 118.600 0.127 0.000 4.456 48 c HA -0.185 4.508 4.570 0.205 0.000 0.288 48 c C 1.793 176.035 174.090 0.253 0.000 1.374 48 c CA 0.481 56.923 56.329 0.187 0.000 1.956 48 c CB -2.076 40.584 42.510 0.250 0.000 1.255 48 c HN 0.607 nan 8.230 nan 0.000 0.788 49 E N 0.747 121.048 120.200 0.168 0.000 2.274 49 E HA -0.024 4.449 4.350 0.205 0.000 0.194 49 E C 0.634 177.374 176.600 0.234 0.000 0.996 49 E CA 0.997 57.486 56.400 0.148 0.000 0.840 49 E CB 0.317 30.063 29.700 0.076 0.000 0.772 49 E HN 0.816 nan 8.360 nan 0.000 0.491 50 S N -0.639 115.195 115.700 0.222 0.000 2.546 50 S HA 0.535 5.128 4.470 0.205 0.000 0.274 50 S C -0.659 173.987 174.600 0.076 0.000 1.121 50 S CA -0.723 57.593 58.200 0.193 0.000 0.887 50 S CB 1.916 65.182 63.200 0.111 0.000 1.094 50 S HN 0.080 nan 8.310 nan 0.000 0.474 51 L N 1.775 122.968 121.223 -0.049 0.000 2.346 51 L HA 0.644 5.107 4.340 0.205 0.000 0.276 51 L C -0.102 176.735 176.870 -0.056 0.000 1.006 51 L CA -0.562 54.198 54.840 -0.133 0.000 0.817 51 L CB 1.995 43.833 42.059 -0.367 0.000 1.272 51 L HN 0.607 nan 8.230 nan 0.000 0.421 52 S N 4.156 119.842 115.700 -0.024 0.000 2.448 52 S HA 0.615 5.208 4.470 0.205 0.000 0.320 52 S C -0.569 174.027 174.600 -0.008 0.000 1.071 52 S CA -0.511 57.682 58.200 -0.012 0.000 1.113 52 S CB 0.129 63.327 63.200 -0.003 0.000 0.972 52 S HN 0.413 nan 8.310 nan 0.000 0.465 53 I N 4.652 125.212 120.570 -0.017 0.000 2.339 53 I HA 0.299 4.592 4.170 0.205 0.000 0.290 53 I C 0.000 176.097 176.117 -0.033 0.000 0.994 53 I CA -0.443 60.850 61.300 -0.012 0.000 1.191 53 I CB 1.979 39.949 38.000 -0.050 0.000 1.343 53 I HN 0.418 nan 8.210 nan 0.000 0.458 54 T N 7.119 121.637 114.554 -0.061 0.000 2.771 54 T HA 0.696 5.169 4.350 0.205 0.000 0.281 54 T C -0.583 174.024 174.700 -0.154 0.000 0.982 54 T CA -0.334 61.656 62.100 -0.184 0.000 0.978 54 T CB 0.662 69.442 68.868 -0.147 0.000 0.930 54 T HN 0.443 nan 8.240 nan 0.000 0.447 55 F N 0.415 120.174 119.950 -0.317 0.000 2.741 55 F HA 0.716 5.360 4.527 0.195 0.000 0.313 55 F C -2.072 173.608 175.800 -0.200 0.000 1.153 55 F CA -1.838 56.008 58.000 -0.256 0.000 0.931 55 F CB 0.953 39.715 39.000 -0.396 0.000 1.335 55 F HN 0.330 nan 8.300 nan 0.000 0.460 56 Y N 1.738 122.196 120.300 0.263 0.000 2.342 56 Y HA 0.669 5.344 4.550 0.208 0.000 0.334 56 Y C -0.527 175.655 175.900 0.470 0.000 1.067 56 Y CA -0.815 57.426 58.100 0.235 0.000 1.128 56 Y CB 1.856 40.429 38.460 0.189 0.000 1.200 56 Y HN 0.628 nan 8.280 nan 0.000 0.464 57 L N 4.153 125.689 121.223 0.522 0.000 2.325 57 L HA 0.414 4.877 4.340 0.205 0.000 0.281 57 L C -0.357 176.737 176.870 0.373 0.000 1.004 57 L CA -0.787 54.344 54.840 0.486 0.000 0.823 57 L CB 1.100 43.430 42.059 0.451 0.000 1.236 57 L HN 0.516 nan 8.230 nan 0.000 0.415 58 K N 3.418 124.039 120.400 0.368 0.000 2.171 58 K HA 0.109 4.552 4.320 0.205 0.000 0.274 58 K C -0.939 175.762 176.600 0.168 0.000 1.110 58 K CA -0.158 56.264 56.287 0.225 0.000 0.952 58 K CB 0.207 32.834 32.500 0.213 0.000 1.309 58 K HN 0.469 nan 8.250 nan 0.000 0.414 59 D N 2.353 122.839 120.400 0.143 0.000 2.308 59 D HA 0.073 4.835 4.640 0.205 0.000 0.242 59 D C -0.594 175.751 176.300 0.075 0.000 1.059 59 D CA -0.159 53.906 54.000 0.109 0.000 0.830 59 D CB 0.843 41.721 40.800 0.130 0.000 1.161 59 D HN 0.413 nan 8.370 nan 0.000 0.494 60 Q N 2.604 122.437 119.800 0.055 0.000 2.475 60 Q HA -0.217 4.245 4.340 0.205 0.000 0.280 60 Q C 0.927 176.946 176.000 0.032 0.000 1.234 60 Q CA 0.672 56.498 55.803 0.038 0.000 0.873 60 Q CB -1.708 27.052 28.738 0.037 0.000 1.256 60 Q HN 1.063 nan 8.270 nan 0.000 0.475 61 G N -1.267 107.553 108.800 0.033 0.000 2.168 61 G HA2 -0.338 3.745 3.960 0.205 0.000 0.257 61 G HA3 -0.338 3.745 3.960 0.205 0.000 0.257 61 G C 0.066 174.974 174.900 0.014 0.000 0.997 61 G CA 0.657 45.769 45.100 0.020 0.000 0.708 61 G HN 0.403 nan 8.290 nan 0.000 0.520 62 T N -0.643 113.930 114.554 0.030 0.000 2.876 62 T HA 0.480 4.953 4.350 0.205 0.000 0.289 62 T C 0.034 174.765 174.700 0.050 0.000 1.014 62 T CA -0.416 61.701 62.100 0.029 0.000 0.986 62 T CB 2.142 71.034 68.868 0.040 0.000 1.021 62 T HN 0.296 nan 8.240 nan 0.000 0.458 63 c N 3.576 122.191 118.600 0.024 0.000 2.322 63 c HA 0.488 5.181 4.570 0.205 0.000 0.343 63 c C 0.311 174.537 174.090 0.227 0.000 1.190 63 c CA -0.707 55.656 56.329 0.057 0.000 1.704 63 c CB -1.745 40.635 42.510 -0.216 0.000 2.293 63 c HN 0.709 nan 8.230 nan 0.000 0.523 64 L N 5.976 127.366 121.223 0.277 0.000 2.264 64 L HA 0.588 5.050 4.340 0.205 0.000 0.289 64 L C -0.416 176.544 176.870 0.149 0.000 1.044 64 L CA -0.274 54.686 54.840 0.199 0.000 0.807 64 L CB 0.715 42.853 42.059 0.131 0.000 1.192 64 L HN 0.576 nan 8.230 nan 0.000 0.425 65 L N 6.546 127.755 121.223 -0.023 0.000 2.313 65 L HA 0.515 4.978 4.340 0.205 0.000 0.282 65 L C -1.120 175.531 176.870 -0.365 0.000 1.092 65 L CA 0.411 54.993 54.840 -0.430 0.000 0.831 65 L CB 0.348 42.161 42.059 -0.410 0.000 1.159 65 L HN 0.633 nan 8.230 nan 0.000 0.442 66 L N 4.442 125.319 121.223 -0.576 0.000 2.370 66 L HA 0.611 5.074 4.340 0.205 0.000 0.266 66 L C -0.439 176.045 176.870 -0.644 0.000 1.002 66 L CA -0.606 53.895 54.840 -0.566 0.000 0.818 66 L CB 2.360 44.027 42.059 -0.654 0.000 1.325 66 L HN 0.464 nan 8.230 nan 0.000 0.418 67 T N 1.460 115.795 114.554 -0.365 0.000 2.864 67 T HA 0.405 4.878 4.350 0.205 0.000 0.299 67 T C -0.811 173.811 174.700 -0.130 0.000 1.011 67 T CA -0.680 61.272 62.100 -0.247 0.000 0.975 67 T CB 1.322 70.094 68.868 -0.161 0.000 0.962 67 T HN 0.348 nan 8.240 nan 0.000 0.448 68 E N 2.073 122.234 120.200 -0.064 0.000 2.227 68 E HA 0.581 5.053 4.350 0.205 0.000 0.268 68 E C -0.726 175.880 176.600 0.010 0.000 0.907 68 E CA -0.830 55.580 56.400 0.018 0.000 0.786 68 E CB 2.600 32.358 29.700 0.096 0.000 1.191 68 E HN 0.275 nan 8.360 nan 0.000 0.411 69 V N 1.057 120.985 119.914 0.023 0.000 2.459 69 V HA 0.615 4.858 4.120 0.205 0.000 0.295 69 V C -0.192 175.929 176.094 0.045 0.000 1.029 69 V CA -0.796 61.518 62.300 0.023 0.000 0.874 69 V CB 1.470 33.309 31.823 0.026 0.000 0.985 69 V HN 0.760 nan 8.190 nan 0.000 0.438 70 A N 5.230 128.075 122.820 0.042 0.000 2.318 70 A HA 0.741 5.184 4.320 0.205 0.000 0.324 70 A C -0.278 177.424 177.584 0.197 0.000 1.170 70 A CA -0.776 51.320 52.037 0.098 0.000 0.810 70 A CB 0.893 19.926 19.000 0.054 0.000 1.198 70 A HN 0.637 nan 8.150 nan 0.000 0.484 71 K N 1.822 122.350 120.400 0.213 0.000 2.172 71 K HA 0.218 4.661 4.320 0.205 0.000 0.276 71 K C 0.147 176.879 176.600 0.220 0.000 1.013 71 K CA -0.502 55.911 56.287 0.210 0.000 0.913 71 K CB 1.574 34.138 32.500 0.106 0.000 1.055 71 K HN 0.848 nan 8.250 nan 0.000 0.461 72 R N 2.285 122.861 120.500 0.128 0.000 2.489 72 R HA -0.065 4.398 4.340 0.205 0.000 0.287 72 R C 0.899 177.083 176.300 -0.193 0.000 1.053 72 R CA 0.596 56.513 56.100 -0.304 0.000 1.036 72 R CB 0.602 30.714 30.300 -0.314 0.000 0.966 72 R HN 0.686 nan 8.270 nan 0.000 0.432 73 Q N 2.371 122.024 119.800 -0.245 0.000 2.389 73 Q HA 0.018 4.481 4.340 0.205 0.000 0.201 73 Q C -0.594 175.314 176.000 -0.155 0.000 0.956 73 Q CA 0.563 56.285 55.803 -0.134 0.000 0.871 73 Q CB 0.474 29.163 28.738 -0.082 0.000 0.990 73 Q HN 0.773 nan 8.270 nan 0.000 0.554 74 E N -1.171 118.907 120.200 -0.203 0.000 2.347 74 E HA 0.374 4.847 4.350 0.205 0.000 0.285 74 E C 0.069 176.518 176.600 -0.253 0.000 0.925 74 E CA -0.049 56.239 56.400 -0.186 0.000 0.779 74 E CB 1.378 31.011 29.700 -0.111 0.000 1.233 74 E HN 0.373 nan 8.360 nan 0.000 0.414 75 G N 3.361 111.971 108.800 -0.316 0.000 2.634 75 G HA2 -0.391 3.692 3.960 0.205 0.000 0.318 75 G HA3 -0.391 3.692 3.960 0.205 0.000 0.318 75 G C -0.056 174.420 174.900 -0.705 0.000 1.207 75 G CA 0.873 45.685 45.100 -0.480 0.000 0.987 75 G HN 0.600 nan 8.290 nan 0.000 0.547 76 Y N 0.574 120.820 120.300 -0.089 0.000 2.756 76 Y HA 0.554 5.227 4.550 0.205 0.000 0.300 76 Y C 0.684 176.566 175.900 -0.030 0.000 1.113 76 Y CA -0.268 57.815 58.100 -0.028 0.000 1.291 76 Y CB 0.593 39.118 38.460 0.108 0.000 1.175 76 Y HN 0.319 nan 8.280 nan 0.000 0.534 77 V N 1.028 120.847 119.914 -0.158 0.000 2.370 77 V HA 0.318 4.561 4.120 0.205 0.000 0.283 77 V C -0.679 175.250 176.094 -0.274 0.000 1.023 77 V CA -1.069 61.196 62.300 -0.058 0.000 0.857 77 V CB 0.351 32.156 31.823 -0.030 0.000 0.985 77 V HN 0.119 nan 8.190 nan 0.000 0.443 78 Y N 2.832 123.168 120.300 0.060 0.000 2.587 78 Y HA 0.741 5.415 4.550 0.206 0.000 0.337 78 Y C 0.076 176.001 175.900 0.043 0.000 1.065 78 Y CA -1.067 57.062 58.100 0.047 0.000 1.126 78 Y CB 2.022 40.515 38.460 0.055 0.000 1.279 78 Y HN 0.328 nan 8.280 nan 0.000 0.489 79 V N 2.965 122.993 119.914 0.189 0.000 2.555 79 V HA 0.583 4.826 4.120 0.205 0.000 0.302 79 V C -1.212 174.960 176.094 0.131 0.000 1.038 79 V CA -0.714 61.663 62.300 0.127 0.000 0.887 79 V CB 1.825 33.697 31.823 0.082 0.000 0.991 79 V HN 0.541 nan 8.190 nan 0.000 0.434 80 L N 3.423 124.716 121.223 0.117 0.000 2.493 80 L HA 0.688 5.151 4.340 0.205 0.000 0.265 80 L C -0.849 176.104 176.870 0.138 0.000 0.954 80 L CA -0.381 54.529 54.840 0.117 0.000 0.844 80 L CB 2.207 44.325 42.059 0.098 0.000 1.302 80 L HN 0.726 nan 8.230 nan 0.000 0.405 81 E N 3.855 124.136 120.200 0.135 0.000 2.081 81 E HA 0.549 5.022 4.350 0.205 0.000 0.281 81 E C -1.916 174.806 176.600 0.205 0.000 0.986 81 E CA 0.083 56.559 56.400 0.128 0.000 0.796 81 E CB 0.644 30.388 29.700 0.074 0.000 1.085 81 E HN 0.446 nan 8.360 nan 0.000 0.398 82 F N 5.661 125.618 119.950 0.011 0.000 2.881 82 F HA 0.190 4.834 4.527 0.195 0.000 0.348 82 F C -1.312 174.526 175.800 0.064 0.000 1.240 82 F CA -0.513 57.488 58.000 0.001 0.000 1.130 82 F CB 0.452 39.495 39.000 0.072 0.000 1.417 82 F HN 0.493 nan 8.300 nan 0.000 0.585 83 Y N 3.257 123.312 120.300 -0.408 0.000 3.225 83 Y HA 0.040 4.717 4.550 0.211 0.000 0.211 83 Y C 0.860 176.683 175.900 -0.129 0.000 1.223 83 Y CA 1.469 59.381 58.100 -0.313 0.000 1.284 83 Y CB -1.229 36.977 38.460 -0.424 0.000 1.367 83 Y HN 1.364 nan 8.280 nan 0.000 0.566 84 G N -1.513 107.288 108.800 0.001 0.000 2.362 84 G HA2 0.110 4.193 3.960 0.205 0.000 0.517 84 G HA3 0.110 4.193 3.960 0.205 0.000 0.517 84 G C -0.618 174.332 174.900 0.083 0.000 1.256 84 G CA -0.664 44.451 45.100 0.025 0.000 1.027 84 G HN 0.296 nan 8.290 nan 0.000 0.491 85 T N 2.282 116.908 114.554 0.119 0.000 2.806 85 T HA 0.618 5.090 4.350 0.205 0.000 0.290 85 T C 0.092 174.879 174.700 0.145 0.000 0.966 85 T CA -0.425 61.759 62.100 0.139 0.000 1.060 85 T CB 0.690 69.653 68.868 0.159 0.000 0.927 85 T HN 0.582 nan 8.240 nan 0.000 0.485 86 N N 1.719 120.495 118.700 0.127 0.000 2.240 86 N HA 0.493 5.355 4.740 0.205 0.000 0.302 86 N C -0.836 174.724 175.510 0.085 0.000 1.106 86 N CA -0.673 52.440 53.050 0.105 0.000 0.778 86 N CB 2.424 40.981 38.487 0.117 0.000 1.431 86 N HN 0.651 nan 8.380 nan 0.000 0.479 87 T N -1.108 113.479 114.554 0.056 0.000 2.786 87 T HA 0.536 5.009 4.350 0.205 0.000 0.283 87 T C -0.313 174.417 174.700 0.049 0.000 0.992 87 T CA -0.755 61.383 62.100 0.065 0.000 0.954 87 T CB 1.038 69.940 68.868 0.056 0.000 0.934 87 T HN 0.371 nan 8.240 nan 0.000 0.440 88 L N 2.510 123.800 121.223 0.111 0.000 2.325 88 L HA 0.662 5.124 4.340 0.205 0.000 0.281 88 L C -0.381 176.617 176.870 0.215 0.000 1.004 88 L CA -0.526 54.381 54.840 0.113 0.000 0.823 88 L CB 1.432 43.551 42.059 0.099 0.000 1.236 88 L HN 0.870 nan 8.230 nan 0.000 0.415 89 E N 3.822 124.145 120.200 0.205 0.000 2.187 89 E HA 0.383 4.856 4.350 0.205 0.000 0.268 89 E C -1.527 175.206 176.600 0.222 0.000 0.896 89 E CA -0.840 55.716 56.400 0.260 0.000 0.766 89 E CB 2.222 32.086 29.700 0.273 0.000 1.142 89 E HN 0.467 nan 8.360 nan 0.000 0.408 90 V N 7.112 127.165 119.914 0.232 0.000 2.389 90 V HA 0.092 4.334 4.120 0.205 0.000 0.264 90 V C 1.130 177.276 176.094 0.087 0.000 1.049 90 V CA 0.098 62.461 62.300 0.105 0.000 0.932 90 V CB 0.502 32.354 31.823 0.049 0.000 1.011 90 V HN 0.685 nan 8.190 nan 0.000 0.475 91 I N 1.520 122.140 120.570 0.084 0.000 3.783 91 I HA 0.410 4.703 4.170 0.205 0.000 0.310 91 I C 0.616 176.785 176.117 0.087 0.000 1.274 91 I CA 0.334 61.684 61.300 0.083 0.000 1.294 91 I CB 0.181 38.234 38.000 0.088 0.000 1.051 91 I HN 0.678 nan 8.210 nan 0.000 0.435 92 H N 0.211 119.248 119.070 -0.054 0.000 3.137 92 H HA 0.669 5.347 4.556 0.204 0.000 0.336 92 H C -2.021 173.240 175.328 -0.112 0.000 1.055 92 H CA -0.553 55.452 56.048 -0.073 0.000 1.349 92 H CB 2.153 31.885 29.762 -0.049 0.000 1.939 92 H HN -0.057 nan 8.280 nan 0.000 0.487 93 V N 5.279 124.833 119.914 -0.599 0.000 2.711 93 V HA 0.687 4.929 4.120 0.205 0.000 0.304 93 V C -1.087 174.805 176.094 -0.337 0.000 1.097 93 V CA 0.437 62.526 62.300 -0.352 0.000 0.906 93 V CB 1.678 33.373 31.823 -0.213 0.000 1.015 93 V HN 1.039 nan 8.190 nan 0.000 0.427 94 S N 3.415 119.055 115.700 -0.100 0.000 2.806 94 S HA 0.571 5.164 4.470 0.205 0.000 0.306 94 S C 0.694 175.393 174.600 0.167 0.000 1.167 94 S CA 0.070 58.269 58.200 -0.002 0.000 0.847 94 S CB 1.728 64.947 63.200 0.031 0.000 1.216 94 S HN 0.683 nan 8.310 nan 0.000 0.532 95 E N 0.820 121.083 120.200 0.106 0.000 2.085 95 E HA -0.091 4.382 4.350 0.205 0.000 0.194 95 E C 1.025 177.683 176.600 0.097 0.000 0.994 95 E CA 1.973 58.422 56.400 0.080 0.000 0.801 95 E CB -0.106 29.612 29.700 0.031 0.000 0.743 95 E HN 0.604 nan 8.360 nan 0.000 0.453 96 N N -1.096 117.705 118.700 0.167 0.000 2.184 96 N HA 0.140 5.003 4.740 0.205 0.000 0.206 96 N C -0.318 175.448 175.510 0.427 0.000 1.151 96 N CA 0.051 53.221 53.050 0.201 0.000 0.878 96 N CB 0.906 39.465 38.487 0.120 0.000 1.014 96 N HN 0.202 nan 8.380 nan 0.000 0.512 97 M N 0.894 120.762 119.600 0.446 0.000 2.433 97 M HA 0.444 5.046 4.480 0.205 0.000 0.290 97 M C -2.198 174.161 176.300 0.098 0.000 1.173 97 M CA -0.623 54.858 55.300 0.302 0.000 0.905 97 M CB 2.589 35.220 32.600 0.052 0.000 1.692 97 M HN -0.147 nan 8.290 nan 0.000 0.462 98 L N 4.709 125.801 121.223 -0.218 0.000 2.464 98 L HA 0.783 5.246 4.340 0.205 0.000 0.266 98 L C -1.928 174.806 176.870 -0.228 0.000 0.965 98 L CA -0.690 53.886 54.840 -0.440 0.000 0.833 98 L CB 2.339 43.636 42.059 -1.270 0.000 1.296 98 L HN 0.606 nan 8.230 nan 0.000 0.405 99 V N 2.383 122.257 119.914 -0.067 0.000 2.531 99 V HA 0.582 4.824 4.120 0.205 0.000 0.301 99 V C 0.048 176.149 176.094 0.012 0.000 1.034 99 V CA -0.439 61.876 62.300 0.024 0.000 0.865 99 V CB 2.099 34.018 31.823 0.160 0.000 0.995 99 V HN 0.840 nan 8.190 nan 0.000 0.424 100 T N 1.376 115.930 114.554 0.000 0.000 2.940 100 T HA 0.706 5.179 4.350 0.205 0.000 0.288 100 T C -1.084 173.706 174.700 0.150 0.000 1.033 100 T CA -0.681 61.440 62.100 0.035 0.000 1.033 100 T CB 1.918 70.753 68.868 -0.054 0.000 1.079 100 T HN 0.548 nan 8.240 nan 0.000 0.496 101 Y N 1.516 121.839 120.300 0.040 0.000 2.331 101 Y HA 0.626 5.300 4.550 0.205 0.000 0.334 101 Y C -1.595 174.337 175.900 0.053 0.000 0.960 101 Y CA -1.335 56.793 58.100 0.046 0.000 1.130 101 Y CB 1.275 39.761 38.460 0.043 0.000 1.164 101 Y HN 0.690 nan 8.280 nan 0.000 0.458 102 V N 6.065 125.647 119.914 -0.554 0.000 2.656 102 V HA 0.425 4.668 4.120 0.205 0.000 0.307 102 V C -0.948 174.828 176.094 -0.531 0.000 1.051 102 V CA -0.971 61.084 62.300 -0.409 0.000 0.893 102 V CB 1.969 33.699 31.823 -0.156 0.000 0.999 102 V HN 0.732 nan 8.190 nan 0.000 0.426 103 E N 3.641 123.643 120.200 -0.330 0.000 2.182 103 E HA 0.294 4.767 4.350 0.205 0.000 0.258 103 E C -0.864 175.721 176.600 -0.025 0.000 0.879 103 E CA -0.399 55.894 56.400 -0.177 0.000 0.754 103 E CB 1.523 31.161 29.700 -0.103 0.000 1.162 103 E HN 0.646 nan 8.360 nan 0.000 0.419 104 N N 3.664 122.375 118.700 0.018 0.000 2.408 104 N HA 0.112 4.975 4.740 0.205 0.000 0.280 104 N C -1.603 173.997 175.510 0.150 0.000 1.002 104 N CA -0.304 52.797 53.050 0.086 0.000 0.907 104 N CB 1.024 39.555 38.487 0.074 0.000 1.161 104 N HN 0.422 nan 8.380 nan 0.000 0.488 105 Y N 3.599 123.916 120.300 0.028 0.000 2.356 105 Y HA 0.233 4.906 4.550 0.205 0.000 0.334 105 Y C 0.057 175.975 175.900 0.031 0.000 0.958 105 Y CA -1.130 56.985 58.100 0.025 0.000 1.196 105 Y CB 0.827 39.301 38.460 0.023 0.000 1.137 105 Y HN 0.548 nan 8.280 nan 0.000 0.485 106 D N 2.672 122.795 120.400 -0.463 0.000 2.358 106 D HA 0.210 4.973 4.640 0.205 0.000 0.224 106 D C 1.539 177.520 176.300 -0.532 0.000 1.123 106 D CA 0.490 54.268 54.000 -0.370 0.000 0.833 106 D CB 0.033 40.724 40.800 -0.181 0.000 0.946 106 D HN 0.879 nan 8.370 nan 0.000 0.505 107 G N 0.433 108.539 108.800 -1.158 0.000 2.217 107 G HA2 -0.361 3.722 3.960 0.205 0.000 0.246 107 G HA3 -0.361 3.722 3.960 0.205 0.000 0.246 107 G C 0.763 175.414 174.900 -0.414 0.000 0.990 107 G CA 0.463 45.145 45.100 -0.696 0.000 0.627 107 G HN 0.516 nan 8.290 nan 0.000 0.522 108 E N -0.146 119.806 120.200 -0.413 0.000 2.444 108 E HA 0.218 4.690 4.350 0.205 0.000 0.203 108 E C 1.086 177.692 176.600 0.010 0.000 0.847 108 E CA 0.393 56.726 56.400 -0.112 0.000 1.142 108 E CB 0.538 30.187 29.700 -0.085 0.000 1.125 108 E HN 0.692 nan 8.360 nan 0.000 0.521 109 R N 0.132 120.612 120.500 -0.034 0.000 2.764 109 R HA 0.508 4.971 4.340 0.205 0.000 0.270 109 R C -0.949 175.459 176.300 0.179 0.000 1.014 109 R CA -0.798 55.369 56.100 0.112 0.000 0.904 109 R CB 0.958 31.288 30.300 0.050 0.000 1.236 109 R HN -0.059 nan 8.270 nan 0.000 0.466 110 I N 1.463 122.166 120.570 0.220 0.000 2.385 110 I HA 0.264 4.557 4.170 0.205 0.000 0.294 110 I C -0.410 175.765 176.117 0.096 0.000 0.988 110 I CA -0.700 60.720 61.300 0.199 0.000 1.265 110 I CB 2.254 40.348 38.000 0.157 0.000 1.388 110 I HN 0.627 nan 8.210 nan 0.000 0.480 111 T N 6.334 120.929 114.554 0.067 0.000 2.786 111 T HA 0.328 4.801 4.350 0.205 0.000 0.283 111 T C -0.382 174.320 174.700 0.004 0.000 0.992 111 T CA -0.806 61.313 62.100 0.032 0.000 0.954 111 T CB 0.974 69.852 68.868 0.017 0.000 0.934 111 T HN 0.396 nan 8.240 nan 0.000 0.440 112 K N 4.385 124.794 120.400 0.015 0.000 2.211 112 K HA 0.683 5.126 4.320 0.205 0.000 0.275 112 K C -0.098 176.504 176.600 0.004 0.000 1.024 112 K CA -0.517 55.769 56.287 -0.002 0.000 0.887 112 K CB 1.262 33.840 32.500 0.130 0.000 1.084 112 K HN 0.656 nan 8.250 nan 0.000 0.463 113 M N -0.506 119.048 119.600 -0.076 0.000 2.569 113 M HA 0.502 5.105 4.480 0.205 0.000 0.279 113 M C -0.951 175.370 176.300 0.034 0.000 1.253 113 M CA -0.707 54.593 55.300 -0.000 0.000 0.867 113 M CB 2.394 34.988 32.600 -0.009 0.000 1.727 113 M HN 0.494 nan 8.290 nan 0.000 0.467 114 T N -1.704 112.922 114.554 0.120 0.000 2.916 114 T HA 0.751 5.224 4.350 0.205 0.000 0.292 114 T C -1.041 173.783 174.700 0.207 0.000 1.055 114 T CA -0.791 61.431 62.100 0.202 0.000 1.009 114 T CB 2.161 71.189 68.868 0.266 0.000 1.118 114 T HN 0.827 nan 8.240 nan 0.000 0.497 115 E N -0.250 120.047 120.200 0.162 0.000 2.263 115 E HA 0.534 5.007 4.350 0.205 0.000 0.268 115 E C -0.788 175.770 176.600 -0.070 0.000 0.884 115 E CA -1.202 55.199 56.400 0.002 0.000 0.766 115 E CB 2.143 31.747 29.700 -0.161 0.000 1.196 115 E HN 0.927 nan 8.360 nan 0.000 0.416 116 G N 3.590 112.240 108.800 -0.250 0.000 2.415 116 G HA2 0.521 4.604 3.960 0.205 0.000 0.317 116 G HA3 0.521 4.604 3.960 0.205 0.000 0.317 116 G C -0.405 174.406 174.900 -0.147 0.000 1.152 116 G CA -0.385 44.585 45.100 -0.217 0.000 0.956 116 G HN 0.287 nan 8.290 nan 0.000 0.458 117 L N 1.571 122.743 121.223 -0.085 0.000 2.344 117 L HA 0.859 5.322 4.340 0.205 0.000 0.272 117 L C 0.456 177.507 176.870 0.301 0.000 1.035 117 L CA -0.858 53.941 54.840 -0.068 0.000 0.807 117 L CB 1.942 43.782 42.059 -0.364 0.000 1.237 117 L HN 0.571 nan 8.230 nan 0.000 0.442 118 A N 1.183 124.265 122.820 0.438 0.000 2.566 118 A HA 0.580 5.023 4.320 0.205 0.000 0.292 118 A C 0.035 177.877 177.584 0.431 0.000 1.112 118 A CA -0.613 51.757 52.037 0.555 0.000 0.707 118 A CB 1.788 21.055 19.000 0.444 0.000 1.302 118 A HN 0.631 nan 8.150 nan 0.000 0.409 119 K N 0.302 120.836 120.400 0.224 0.000 2.243 119 K HA 0.073 4.516 4.320 0.205 0.000 0.201 119 K C 1.265 177.879 176.600 0.024 0.000 1.051 119 K CA 1.275 57.546 56.287 -0.026 0.000 0.970 119 K CB -0.044 32.363 32.500 -0.155 0.000 0.755 119 K HN 0.779 nan 8.250 nan 0.000 0.465 120 G N 0.284 109.130 108.800 0.077 0.000 2.882 120 G HA2 0.082 4.165 3.960 0.205 0.000 0.164 120 G HA3 0.082 4.165 3.960 0.205 0.000 0.164 120 G C 0.594 175.518 174.900 0.041 0.000 1.429 120 G CA 0.364 45.495 45.100 0.052 0.000 1.059 120 G HN 0.190 nan 8.290 nan 0.000 0.581 121 T N -2.878 111.687 114.554 0.019 0.000 3.132 121 T HA 0.475 4.948 4.350 0.205 0.000 0.274 121 T C 0.378 175.034 174.700 -0.074 0.000 1.011 121 T CA 0.654 62.737 62.100 -0.029 0.000 0.899 121 T CB -0.287 68.565 68.868 -0.026 0.000 1.089 121 T HN 1.194 nan 8.240 nan 0.000 0.543 122 S N 0.059 115.748 115.700 -0.019 0.000 2.636 122 S HA 0.757 5.350 4.470 0.205 0.000 0.268 122 S C -1.886 172.853 174.600 0.232 0.000 1.159 122 S CA -0.967 57.225 58.200 -0.014 0.000 0.815 122 S CB 0.964 64.183 63.200 0.031 0.000 1.130 122 S HN 0.003 nan 8.310 nan 0.000 0.471 123 F N 2.059 122.059 119.950 0.083 0.000 2.480 123 F HA 0.659 5.318 4.527 0.220 0.000 0.329 123 F C 1.238 177.092 175.800 0.091 0.000 1.091 123 F CA -0.945 57.120 58.000 0.108 0.000 0.972 123 F CB 1.939 41.050 39.000 0.185 0.000 1.150 123 F HN 0.935 nan 8.300 nan 0.000 0.467 124 T N 0.036 114.724 114.554 0.222 0.000 2.788 124 T HA 0.263 4.736 4.350 0.205 0.000 0.287 124 T C -1.987 172.784 174.700 0.118 0.000 1.007 124 T CA -1.560 60.617 62.100 0.129 0.000 1.005 124 T CB 1.290 70.199 68.868 0.068 0.000 1.012 124 T HN 0.244 nan 8.240 nan 0.000 0.530 125 P HA -0.111 nan 4.420 nan 0.000 0.216 125 P C 1.475 178.795 177.300 0.033 0.000 1.150 125 P CA 1.096 64.236 63.100 0.066 0.000 0.843 125 P CB 0.068 31.796 31.700 0.047 0.000 0.787 126 E N 0.137 120.343 120.200 0.011 0.000 2.110 126 E HA -0.223 4.250 4.350 0.205 0.000 0.193 126 E C 1.673 178.234 176.600 -0.065 0.000 0.988 126 E CA 1.127 57.515 56.400 -0.021 0.000 0.804 126 E CB -0.186 29.502 29.700 -0.019 0.000 0.745 126 E HN 0.292 nan 8.360 nan 0.000 0.458 127 E N 0.178 120.318 120.200 -0.100 0.000 2.107 127 E HA -0.158 4.315 4.350 0.205 0.000 0.191 127 E C 2.108 178.577 176.600 -0.218 0.000 0.982 127 E CA 0.695 56.925 56.400 -0.284 0.000 0.809 127 E CB -0.034 29.367 29.700 -0.498 0.000 0.756 127 E HN 0.199 nan 8.360 nan 0.000 0.459 128 L N 1.551 122.792 121.223 0.030 0.000 2.093 128 L HA -0.148 4.315 4.340 0.205 0.000 0.208 128 L C 2.218 179.132 176.870 0.073 0.000 1.085 128 L CA 1.683 56.635 54.840 0.185 0.000 0.755 128 L CB -0.248 41.929 42.059 0.197 0.000 0.904 128 L HN 0.029 nan 8.230 nan 0.000 0.435 129 E N 0.263 120.469 120.200 0.010 0.000 2.051 129 E HA -0.311 4.162 4.350 0.205 0.000 0.192 129 E C 2.221 178.792 176.600 -0.049 0.000 0.991 129 E CA 1.664 58.051 56.400 -0.022 0.000 0.799 129 E CB -0.048 29.637 29.700 -0.026 0.000 0.748 129 E HN 0.577 nan 8.360 nan 0.000 0.449 130 K N -0.640 119.714 120.400 -0.077 0.000 2.057 130 K HA -0.205 4.238 4.320 0.205 0.000 0.207 130 K C 2.362 178.904 176.600 -0.096 0.000 1.049 130 K CA 1.410 57.624 56.287 -0.122 0.000 0.931 130 K CB -0.456 31.915 32.500 -0.216 0.000 0.714 130 K HN 0.089 nan 8.250 nan 0.000 0.440 131 Y N 1.854 122.050 120.300 -0.173 0.000 2.145 131 Y HA -0.217 4.455 4.550 0.204 0.000 0.286 131 Y C 1.966 177.826 175.900 -0.068 0.000 1.145 131 Y CA 1.789 59.833 58.100 -0.094 0.000 1.148 131 Y CB -0.231 38.256 38.460 0.046 0.000 0.981 131 Y HN 0.192 nan 8.280 nan 0.000 0.507 132 Q N -0.210 119.465 119.800 -0.208 0.000 2.170 132 Q HA -0.255 4.208 4.340 0.205 0.000 0.203 132 Q C 2.268 178.139 176.000 -0.215 0.000 0.976 132 Q CA 1.668 57.309 55.803 -0.271 0.000 0.858 132 Q CB -0.230 28.426 28.738 -0.138 0.000 0.907 132 Q HN 0.675 nan 8.270 nan 0.000 0.433 133 Q N 0.886 120.592 119.800 -0.157 0.000 2.083 133 Q HA -0.117 4.345 4.340 0.205 0.000 0.198 133 Q C 2.074 177.991 176.000 -0.139 0.000 0.969 133 Q CA 0.686 56.415 55.803 -0.123 0.000 0.838 133 Q CB 0.052 28.733 28.738 -0.094 0.000 0.900 133 Q HN 0.371 nan 8.270 nan 0.000 0.436 134 L N 1.100 122.229 121.223 -0.158 0.000 2.131 134 L HA -0.186 4.277 4.340 0.205 0.000 0.210 134 L C 2.069 178.834 176.870 -0.175 0.000 1.092 134 L CA 0.735 55.490 54.840 -0.143 0.000 0.759 134 L CB -0.437 41.561 42.059 -0.101 0.000 0.903 134 L HN 0.277 nan 8.230 nan 0.000 0.435 135 N N -0.555 117.994 118.700 -0.252 0.000 2.142 135 N HA -0.122 4.741 4.740 0.205 0.000 0.186 135 N C 2.062 177.485 175.510 -0.145 0.000 1.023 135 N CA 1.380 54.295 53.050 -0.225 0.000 0.852 135 N CB -0.244 38.041 38.487 -0.336 0.000 0.998 135 N HN 0.122 nan 8.380 nan 0.000 0.424 136 S N 1.096 116.711 115.700 -0.140 0.000 2.368 136 S HA -0.092 4.500 4.470 0.205 0.000 0.225 136 S C 1.681 176.227 174.600 -0.090 0.000 1.030 136 S CA 0.901 59.041 58.200 -0.100 0.000 0.999 136 S CB -0.190 62.956 63.200 -0.090 0.000 0.844 136 S HN 0.413 nan 8.310 nan 0.000 0.459 137 E N 0.350 120.487 120.200 -0.105 0.000 2.160 137 E HA -0.120 4.353 4.350 0.205 0.000 0.195 137 E C 1.872 178.397 176.600 -0.125 0.000 0.991 137 E CA 0.862 57.199 56.400 -0.106 0.000 0.810 137 E CB 0.006 29.637 29.700 -0.114 0.000 0.742 137 E HN 0.180 nan 8.360 nan 0.000 0.466 138 R N -1.231 119.180 120.500 -0.147 0.000 2.334 138 R HA 0.128 4.591 4.340 0.205 0.000 0.216 138 R C 0.911 177.180 176.300 -0.051 0.000 0.905 138 R CA 0.652 56.651 56.100 -0.167 0.000 1.064 138 R CB 0.934 31.052 30.300 -0.303 0.000 1.046 138 R HN 0.221 nan 8.270 nan 0.000 0.508 139 G N -0.046 108.729 108.800 -0.042 0.000 2.136 139 G HA2 -0.237 3.845 3.960 0.205 0.000 0.242 139 G HA3 -0.237 3.845 3.960 0.205 0.000 0.242 139 G C -0.199 174.706 174.900 0.007 0.000 0.989 139 G CA 0.138 45.231 45.100 -0.012 0.000 0.682 139 G HN 0.132 nan 8.290 nan 0.000 0.522 140 V N 1.665 121.580 119.914 0.001 0.000 2.385 140 V HA 0.395 4.638 4.120 0.205 0.000 0.269 140 V C -1.587 174.487 176.094 -0.034 0.000 1.043 140 V CA -1.600 60.705 62.300 0.009 0.000 0.906 140 V CB 1.404 33.245 31.823 0.030 0.000 0.995 140 V HN 0.124 nan 8.190 nan 0.000 0.467 141 P HA 0.152 nan 4.420 nan 0.000 0.267 141 P C 0.522 177.795 177.300 -0.046 0.000 1.209 141 P CA 0.022 63.103 63.100 -0.031 0.000 0.763 141 P CB 0.409 32.101 31.700 -0.013 0.000 0.816 142 N N 2.704 121.365 118.700 -0.065 0.000 2.459 142 N HA -0.110 4.753 4.740 0.205 0.000 0.181 142 N C 1.288 176.773 175.510 -0.042 0.000 1.046 142 N CA 0.679 53.682 53.050 -0.078 0.000 0.904 142 N CB 0.055 38.485 38.487 -0.096 0.000 0.964 142 N HN 0.586 nan 8.380 nan 0.000 0.444 143 E N -0.115 120.070 120.200 -0.026 0.000 2.427 143 E HA -0.042 4.431 4.350 0.205 0.000 0.196 143 E C 0.130 176.732 176.600 0.003 0.000 1.028 143 E CA 0.592 56.986 56.400 -0.010 0.000 0.864 143 E CB -0.266 29.429 29.700 -0.007 0.000 0.813 143 E HN 0.120 nan 8.360 nan 0.000 0.514 144 N N 0.960 119.662 118.700 0.003 0.000 2.276 144 N HA 0.219 5.082 4.740 0.205 0.000 0.212 144 N C 0.028 175.560 175.510 0.037 0.000 1.127 144 N CA -0.021 53.039 53.050 0.017 0.000 0.834 144 N CB 0.266 38.761 38.487 0.014 0.000 1.014 144 N HN 0.240 nan 8.380 nan 0.000 0.491 145 I N 1.110 121.704 120.570 0.042 0.000 2.588 145 I HA -0.001 4.292 4.170 0.205 0.000 0.283 145 I C 0.389 176.576 176.117 0.118 0.000 1.119 145 I CA 0.341 61.694 61.300 0.089 0.000 1.419 145 I CB 0.600 38.629 38.000 0.049 0.000 1.394 145 I HN -0.117 nan 8.210 nan 0.000 0.562 146 E N 5.376 125.673 120.200 0.162 0.000 2.210 146 E HA 0.200 4.673 4.350 0.205 0.000 0.266 146 E C -0.884 175.827 176.600 0.186 0.000 0.883 146 E CA -0.748 55.733 56.400 0.135 0.000 0.761 146 E CB 2.081 31.826 29.700 0.074 0.000 1.156 146 E HN 0.401 nan 8.360 nan 0.000 0.412 147 N N 3.870 122.649 118.700 0.131 0.000 2.469 147 N HA 0.055 4.918 4.740 0.205 0.000 0.239 147 N C 0.398 175.878 175.510 -0.050 0.000 1.053 147 N CA -0.104 52.932 53.050 -0.023 0.000 0.937 147 N CB 0.622 39.095 38.487 -0.023 0.000 1.163 147 N HN 0.287 nan 8.380 nan 0.000 0.509 148 L N 4.552 125.723 121.223 -0.088 0.000 2.131 148 L HA 0.136 4.599 4.340 0.205 0.000 0.206 148 L C 2.176 179.116 176.870 0.117 0.000 1.087 148 L CA 0.726 55.582 54.840 0.026 0.000 0.767 148 L CB -0.439 41.594 42.059 -0.044 0.000 0.917 148 L HN 0.619 nan 8.230 nan 0.000 0.441 149 I N -0.678 119.874 120.570 -0.029 0.000 2.454 149 I HA -0.306 3.987 4.170 0.205 0.000 0.254 149 I C 2.159 178.263 176.117 -0.021 0.000 1.156 149 I CA 1.252 62.542 61.300 -0.016 0.000 1.433 149 I CB -0.040 37.896 38.000 -0.107 0.000 1.082 149 I HN 0.226 nan 8.210 nan 0.000 0.432 150 K N -0.373 120.007 120.400 -0.033 0.000 2.365 150 K HA -0.074 4.369 4.320 0.205 0.000 0.199 150 K C 1.398 177.997 176.600 -0.002 0.000 1.045 150 K CA 1.634 57.907 56.287 -0.023 0.000 0.962 150 K CB -0.067 32.419 32.500 -0.022 0.000 0.759 150 K HN 0.501 nan 8.250 nan 0.000 0.469 151 T N -2.441 112.137 114.554 0.040 0.000 3.084 151 T HA 0.043 4.516 4.350 0.205 0.000 0.270 151 T C 0.094 174.743 174.700 -0.086 0.000 1.008 151 T CA -0.471 61.648 62.100 0.031 0.000 0.900 151 T CB 0.181 69.118 68.868 0.116 0.000 1.084 151 T HN -0.161 nan 8.240 nan 0.000 0.538 152 D N 3.739 124.063 120.400 -0.127 0.000 2.483 152 D HA 0.118 4.880 4.640 0.205 0.000 0.220 152 D C 0.505 176.620 176.300 -0.308 0.000 1.173 152 D CA -0.342 53.410 54.000 -0.413 0.000 0.964 152 D CB -0.040 40.673 40.800 -0.144 0.000 1.046 152 D HN 0.471 nan 8.370 nan 0.000 0.517 153 N N 1.817 120.313 118.700 -0.340 0.000 2.279 153 N HA 0.021 4.884 4.740 0.205 0.000 0.226 153 N C -0.118 175.216 175.510 -0.292 0.000 1.126 153 N CA -0.413 52.494 53.050 -0.239 0.000 0.846 153 N CB -0.739 37.647 38.487 -0.169 0.000 1.050 153 N HN 0.084 nan 8.380 nan 0.000 0.502 154 c N 1.331 119.678 118.600 -0.422 0.000 2.500 154 c HA 0.413 5.106 4.570 0.205 0.000 0.367 154 c C -1.864 171.945 174.090 -0.469 0.000 1.283 154 c CA -0.785 55.202 56.329 -0.570 0.000 2.456 154 c CB 0.571 42.540 42.510 -0.901 0.000 2.457 154 c HN 0.301 nan 8.230 nan 0.000 0.632 155 P HA 0.122 nan 4.420 nan 0.000 0.265 155 P C -2.103 175.152 177.300 -0.075 0.000 1.193 155 P CA -0.246 62.724 63.100 -0.217 0.000 0.765 155 P CB -0.063 31.570 31.700 -0.112 0.000 0.823 156 P HA 0.000 nan 4.420 nan 0.000 0.216 156 P CA 0.000 63.126 63.100 0.044 0.000 0.800 156 P CB 0.000 31.708 31.700 0.013 0.000 0.726