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 2z6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEDDKQLI QHVWEKVLEH QEDFGAEALE RMFIVYPSTK TYFPHFDLHH DATA SEQUENCE DSEQIRHHGK KVVGALGDAV KHIDNLSATL SELSNLHAYN LRVDPVNFKL DATA SEQUENCE LSHCFQVVLG AHLGREYTPQ VQVAYDKFLA AVSAVLAEKY R 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 L N 2.685 123.897 121.223 -0.018 0.000 2.410 2 L HA 0.390 4.732 4.340 0.003 0.000 0.273 2 L C 0.537 177.386 176.870 -0.035 0.000 1.144 2 L CA -0.125 54.698 54.840 -0.028 0.000 0.863 2 L CB 1.015 43.056 42.059 -0.031 0.000 1.140 2 L HN 0.851 nan 8.230 nan 0.000 0.463 3 T N -1.319 113.212 114.554 -0.038 0.000 2.862 3 T HA 0.187 4.538 4.350 0.003 0.000 0.276 3 T C 0.971 175.642 174.700 -0.048 0.000 0.974 3 T CA -0.873 61.204 62.100 -0.037 0.000 0.966 3 T CB 1.464 70.313 68.868 -0.031 0.000 1.072 3 T HN 0.473 nan 8.240 nan 0.000 0.538 4 E N 0.519 120.693 120.200 -0.043 0.000 2.110 4 E HA -0.112 4.240 4.350 0.003 0.000 0.193 4 E C 1.712 178.283 176.600 -0.049 0.000 0.988 4 E CA 1.083 57.454 56.400 -0.047 0.000 0.804 4 E CB -0.317 29.361 29.700 -0.038 0.000 0.745 4 E HN 0.642 nan 8.360 nan 0.000 0.458 5 D N 1.005 121.379 120.400 -0.043 0.000 2.117 5 D HA -0.127 4.515 4.640 0.003 0.000 0.198 5 D C 1.451 177.720 176.300 -0.052 0.000 0.982 5 D CA 0.790 54.765 54.000 -0.042 0.000 0.828 5 D CB -0.157 40.622 40.800 -0.035 0.000 0.967 5 D HN 0.119 nan 8.370 nan 0.000 0.464 6 D N 0.810 121.174 120.400 -0.059 0.000 2.104 6 D HA -0.135 4.507 4.640 0.003 0.000 0.194 6 D C 1.974 178.200 176.300 -0.125 0.000 0.994 6 D CA 0.950 54.901 54.000 -0.081 0.000 0.830 6 D CB -0.070 40.684 40.800 -0.076 0.000 0.959 6 D HN 0.265 nan 8.370 nan 0.000 0.452 7 K N 0.331 120.658 120.400 -0.121 0.000 2.097 7 K HA -0.097 4.225 4.320 0.003 0.000 0.205 7 K C 2.294 178.821 176.600 -0.121 0.000 1.050 7 K CA 0.808 57.001 56.287 -0.156 0.000 0.938 7 K CB -0.051 32.372 32.500 -0.128 0.000 0.718 7 K HN 0.227 nan 8.250 nan 0.000 0.442 8 Q N 0.666 120.424 119.800 -0.071 0.000 2.079 8 Q HA -0.077 4.265 4.340 0.003 0.000 0.200 8 Q C 2.183 178.186 176.000 0.005 0.000 0.974 8 Q CA 1.047 56.833 55.803 -0.030 0.000 0.840 8 Q CB -0.086 28.637 28.738 -0.026 0.000 0.898 8 Q HN 0.290 nan 8.270 nan 0.000 0.430 9 L N 0.257 121.471 121.223 -0.014 0.000 2.083 9 L HA -0.196 4.146 4.340 0.003 0.000 0.209 9 L C 2.280 179.209 176.870 0.098 0.000 1.083 9 L CA 0.944 55.807 54.840 0.038 0.000 0.752 9 L CB -0.379 41.687 42.059 0.010 0.000 0.899 9 L HN 0.255 nan 8.230 nan 0.000 0.433 10 I N -0.918 119.610 120.570 -0.070 0.000 2.202 10 I HA -0.268 3.903 4.170 0.003 0.000 0.242 10 I C 2.774 178.921 176.117 0.051 0.000 1.091 10 I CA 1.038 62.214 61.300 -0.206 0.000 1.368 10 I CB -0.332 37.282 38.000 -0.643 0.000 1.058 10 I HN 0.325 nan 8.210 nan 0.000 0.410 11 Q N 0.282 120.084 119.800 0.003 0.000 2.124 11 Q HA -0.284 4.058 4.340 0.003 0.000 0.202 11 Q C 2.117 178.219 176.000 0.170 0.000 0.977 11 Q CA 1.891 57.744 55.803 0.084 0.000 0.850 11 Q CB -0.399 28.351 28.738 0.019 0.000 0.901 11 Q HN 0.585 nan 8.270 nan 0.000 0.429 12 H N -0.596 118.525 119.070 0.086 0.000 2.353 12 H HA -0.068 4.490 4.556 0.003 0.000 0.300 12 H C 1.916 177.312 175.328 0.113 0.000 1.090 12 H CA 1.945 58.042 56.048 0.082 0.000 1.327 12 H CB 0.129 29.930 29.762 0.065 0.000 1.383 12 H HN 0.027 nan 8.280 nan 0.000 0.508 13 V N -0.090 119.993 119.914 0.281 0.000 2.453 13 V HA -0.214 3.907 4.120 0.003 0.000 0.247 13 V C 2.272 178.444 176.094 0.130 0.000 1.048 13 V CA 1.601 64.037 62.300 0.227 0.000 1.049 13 V CB -0.600 31.466 31.823 0.407 0.000 0.672 13 V HN 0.638 nan 8.190 nan 0.000 0.457 14 W N 1.832 123.161 121.300 0.048 0.000 2.381 14 W HA -0.178 4.484 4.660 0.005 0.000 0.301 14 W C 2.457 178.899 176.519 -0.128 0.000 1.205 14 W CA 1.901 59.229 57.345 -0.028 0.000 1.285 14 W CB 0.044 29.496 29.460 -0.013 0.000 1.133 14 W HN 0.567 nan 8.180 nan 0.000 0.521 15 E N 0.357 120.527 120.200 -0.050 0.000 2.265 15 E HA -0.225 4.127 4.350 0.003 0.000 0.196 15 E C 1.789 178.213 176.600 -0.294 0.000 0.996 15 E CA 1.105 57.413 56.400 -0.154 0.000 0.832 15 E CB -0.520 29.126 29.700 -0.090 0.000 0.756 15 E HN 0.251 nan 8.360 nan 0.000 0.491 16 K N 0.764 120.964 120.400 -0.333 0.000 2.062 16 K HA -0.039 4.282 4.320 0.003 0.000 0.205 16 K C 2.211 178.433 176.600 -0.629 0.000 1.051 16 K CA 1.148 57.202 56.287 -0.388 0.000 0.941 16 K CB 0.054 32.398 32.500 -0.261 0.000 0.719 16 K HN -0.003 nan 8.250 nan 0.000 0.440 17 V N 2.046 121.415 119.914 -0.910 0.000 2.343 17 V HA -0.234 3.888 4.120 0.003 0.000 0.247 17 V C 2.151 177.671 176.094 -0.957 0.000 1.051 17 V CA 1.571 63.016 62.300 -1.425 0.000 1.036 17 V CB -0.441 30.317 31.823 -1.775 0.000 0.654 17 V HN 0.292 nan 8.190 nan 0.000 0.451 18 L N -0.330 120.396 121.223 -0.829 0.000 2.265 18 L HA -0.167 4.174 4.340 0.003 0.000 0.215 18 L C 2.501 179.199 176.870 -0.286 0.000 1.117 18 L CA 1.290 55.850 54.840 -0.467 0.000 0.782 18 L CB -0.555 41.321 42.059 -0.305 0.000 0.914 18 L HN 0.436 nan 8.230 nan 0.000 0.441 19 E N -0.626 119.354 120.200 -0.367 0.000 2.152 19 E HA -0.122 4.230 4.350 0.003 0.000 0.192 19 E C 0.312 176.851 176.600 -0.102 0.000 0.983 19 E CA 0.851 57.070 56.400 -0.302 0.000 0.818 19 E CB 0.106 29.492 29.700 -0.524 0.000 0.758 19 E HN 0.690 nan 8.360 nan 0.000 0.467 20 H N -0.466 118.596 119.070 -0.012 0.000 2.624 20 H HA 0.217 4.773 4.556 0.001 0.000 0.233 20 H C 0.675 176.077 175.328 0.122 0.000 1.376 20 H CA -0.369 55.739 56.048 0.100 0.000 1.137 20 H CB 0.517 30.411 29.762 0.221 0.000 1.867 20 H HN 0.011 nan 8.280 nan 0.000 0.547 21 Q N 0.865 120.719 119.800 0.091 0.000 2.112 21 Q HA -0.238 4.104 4.340 0.003 0.000 0.206 21 Q C 1.905 177.987 176.000 0.136 0.000 0.987 21 Q CA 1.799 57.634 55.803 0.053 0.000 0.858 21 Q CB 0.253 29.006 28.738 0.025 0.000 0.905 21 Q HN 0.642 nan 8.270 nan 0.000 0.420 22 E N 0.240 120.520 120.200 0.134 0.000 2.072 22 E HA -0.181 4.170 4.350 0.003 0.000 0.190 22 E C 1.336 178.001 176.600 0.109 0.000 0.982 22 E CA 1.075 57.548 56.400 0.122 0.000 0.803 22 E CB 0.215 29.980 29.700 0.108 0.000 0.755 22 E HN 0.273 nan 8.360 nan 0.000 0.453 23 D N 0.035 120.496 120.400 0.102 0.000 2.097 23 D HA -0.169 4.473 4.640 0.003 0.000 0.195 23 D C 1.754 178.044 176.300 -0.017 0.000 0.989 23 D CA 1.015 55.026 54.000 0.019 0.000 0.827 23 D CB -0.442 40.335 40.800 -0.039 0.000 0.966 23 D HN 0.207 nan 8.370 nan 0.000 0.456 24 F N 1.251 121.158 119.950 -0.072 0.000 2.102 24 F HA -0.047 4.481 4.527 0.001 0.000 0.298 24 F C 2.615 178.391 175.800 -0.039 0.000 1.105 24 F CA 1.536 59.437 58.000 -0.164 0.000 1.239 24 F CB -0.646 38.218 39.000 -0.228 0.000 0.991 24 F HN 0.011 nan 8.300 nan 0.000 0.474 25 G N -0.811 108.137 108.800 0.246 0.000 2.402 25 G HA2 -0.174 3.787 3.960 0.003 0.000 0.216 25 G HA3 -0.174 3.787 3.960 0.003 0.000 0.216 25 G C 1.852 176.824 174.900 0.120 0.000 1.162 25 G CA 0.740 45.965 45.100 0.208 0.000 0.777 25 G HN 0.455 nan 8.290 nan 0.000 0.539 26 A N 0.588 123.464 122.820 0.094 0.000 1.933 26 A HA -0.021 4.301 4.320 0.003 0.000 0.218 26 A C 2.139 179.753 177.584 0.051 0.000 1.175 26 A CA 1.994 54.075 52.037 0.074 0.000 0.628 26 A CB -0.408 18.625 19.000 0.053 0.000 0.814 26 A HN 0.474 nan 8.150 nan 0.000 0.444 27 E N -0.239 119.973 120.200 0.019 0.000 2.106 27 E HA -0.078 4.273 4.350 0.003 0.000 0.192 27 E C 2.139 178.729 176.600 -0.017 0.000 0.984 27 E CA 0.850 57.246 56.400 -0.006 0.000 0.806 27 E CB -0.213 29.442 29.700 -0.075 0.000 0.750 27 E HN 0.544 nan 8.360 nan 0.000 0.458 28 A N 0.996 123.819 122.820 0.005 0.000 1.902 28 A HA -0.143 4.179 4.320 0.003 0.000 0.217 28 A C 2.168 179.724 177.584 -0.047 0.000 1.181 28 A CA 1.020 53.076 52.037 0.033 0.000 0.623 28 A CB -0.609 18.522 19.000 0.218 0.000 0.818 28 A HN 0.283 nan 8.150 nan 0.000 0.443 29 L N -0.797 120.364 121.223 -0.104 0.000 2.056 29 L HA -0.187 4.155 4.340 0.003 0.000 0.207 29 L C 2.597 179.135 176.870 -0.554 0.000 1.078 29 L CA 1.593 56.188 54.840 -0.409 0.000 0.749 29 L CB -0.516 41.377 42.059 -0.276 0.000 0.901 29 L HN 0.465 nan 8.230 nan 0.000 0.433 30 E N -0.292 119.833 120.200 -0.123 0.000 2.152 30 E HA -0.168 4.184 4.350 0.003 0.000 0.192 30 E C 2.330 178.945 176.600 0.025 0.000 0.983 30 E CA 0.614 57.055 56.400 0.068 0.000 0.818 30 E CB 0.049 29.846 29.700 0.161 0.000 0.758 30 E HN 0.397 nan 8.360 nan 0.000 0.467 31 R N 0.346 120.833 120.500 -0.023 0.000 2.096 31 R HA -0.081 4.261 4.340 0.003 0.000 0.235 31 R C 2.401 178.711 176.300 0.016 0.000 1.127 31 R CA 1.245 57.339 56.100 -0.010 0.000 0.968 31 R CB -0.219 30.071 30.300 -0.015 0.000 0.861 31 R HN 0.208 nan 8.270 nan 0.000 0.440 32 M N 0.016 119.601 119.600 -0.023 0.000 2.086 32 M HA -0.164 4.318 4.480 0.003 0.000 0.261 32 M C 1.377 177.758 176.300 0.135 0.000 1.067 32 M CA 1.779 57.129 55.300 0.083 0.000 1.116 32 M CB -0.035 32.498 32.600 -0.112 0.000 1.348 32 M HN 0.009 nan 8.290 nan 0.000 0.407 33 F N 0.620 120.630 119.950 0.101 0.000 2.171 33 F HA -0.162 4.367 4.527 0.003 0.000 0.300 33 F C 2.166 177.990 175.800 0.041 0.000 1.090 33 F CA 1.237 59.278 58.000 0.068 0.000 1.293 33 F CB -0.954 38.056 39.000 0.016 0.000 1.013 33 F HN 0.180 nan 8.300 nan 0.000 0.486 34 I N -1.186 119.494 120.570 0.183 0.000 2.400 34 I HA -0.166 4.005 4.170 0.003 0.000 0.248 34 I C 2.130 178.232 176.117 -0.026 0.000 1.109 34 I CA 0.631 61.972 61.300 0.068 0.000 1.425 34 I CB -0.342 37.676 38.000 0.030 0.000 1.094 34 I HN -0.134 nan 8.210 nan 0.000 0.425 35 V N -0.444 119.399 119.914 -0.118 0.000 2.488 35 V HA -0.178 3.944 4.120 0.003 0.000 0.246 35 V C 0.268 176.024 176.094 -0.562 0.000 1.046 35 V CA 1.295 63.355 62.300 -0.400 0.000 1.053 35 V CB -0.560 30.904 31.823 -0.599 0.000 0.679 35 V HN 0.326 nan 8.190 nan 0.000 0.458 36 Y N 0.352 120.710 120.300 0.097 0.000 2.562 36 Y HA 0.380 4.932 4.550 0.003 0.000 0.363 36 Y C -1.623 174.362 175.900 0.141 0.000 0.991 36 Y CA -2.858 55.304 58.100 0.103 0.000 1.121 36 Y CB 0.282 38.800 38.460 0.096 0.000 1.159 36 Y HN 0.151 nan 8.280 nan 0.000 0.651 37 P HA -0.208 nan 4.420 nan 0.000 0.220 37 P C 1.429 178.844 177.300 0.191 0.000 1.144 37 P CA 1.752 64.960 63.100 0.179 0.000 0.800 37 P CB 0.250 32.007 31.700 0.096 0.000 0.772 38 S N -0.292 115.525 115.700 0.196 0.000 2.419 38 S HA -0.140 4.332 4.470 0.003 0.000 0.233 38 S C 1.920 176.674 174.600 0.256 0.000 1.016 38 S CA 1.822 60.126 58.200 0.174 0.000 0.974 38 S CB -2.072 61.216 63.200 0.146 0.000 0.786 38 S HN 0.364 nan 8.310 nan 0.000 0.492 39 T N 0.134 114.901 114.554 0.354 0.000 2.962 39 T HA 0.051 4.403 4.350 0.003 0.000 0.270 39 T C 1.545 176.619 174.700 0.624 0.000 1.088 39 T CA 0.855 63.259 62.100 0.507 0.000 1.127 39 T CB -0.520 68.609 68.868 0.435 0.000 0.883 39 T HN 0.457 nan 8.240 nan 0.000 0.493 40 K N 1.334 121.981 120.400 0.413 0.000 2.280 40 K HA -0.074 4.247 4.320 0.003 0.000 0.202 40 K C 2.536 179.230 176.600 0.157 0.000 1.047 40 K CA 1.636 58.014 56.287 0.153 0.000 0.942 40 K CB -0.472 32.007 32.500 -0.034 0.000 0.739 40 K HN 0.694 nan 8.250 nan 0.000 0.457 41 T N -2.168 112.469 114.554 0.138 0.000 3.113 41 T HA -0.103 4.249 4.350 0.003 0.000 0.263 41 T C 1.446 176.086 174.700 -0.100 0.000 1.143 41 T CA 0.640 62.732 62.100 -0.013 0.000 1.090 41 T CB -0.278 68.529 68.868 -0.101 0.000 0.922 41 T HN 0.174 nan 8.240 nan 0.000 0.521 42 Y N 0.120 120.431 120.300 0.018 0.000 2.544 42 Y HA 0.367 4.919 4.550 0.003 0.000 0.286 42 Y C 0.552 176.153 175.900 -0.498 0.000 1.141 42 Y CA -0.262 57.701 58.100 -0.227 0.000 1.299 42 Y CB 0.060 38.338 38.460 -0.304 0.000 1.030 42 Y HN 0.277 nan 8.280 nan 0.000 0.543 43 F N 0.139 120.072 119.950 -0.029 0.000 2.761 43 F HA 0.314 4.842 4.527 0.003 0.000 0.367 43 F C -1.708 173.998 175.800 -0.157 0.000 1.386 43 F CA -1.981 55.841 58.000 -0.297 0.000 1.177 43 F CB 0.512 39.138 39.000 -0.624 0.000 1.092 43 F HN -0.104 nan 8.300 nan 0.000 0.517 44 P HA -0.206 nan 4.420 nan 0.000 0.220 44 P C 1.269 178.693 177.300 0.206 0.000 1.148 44 P CA 1.646 64.825 63.100 0.130 0.000 0.803 44 P CB -0.144 31.609 31.700 0.087 0.000 0.782 45 H N -2.676 116.470 119.070 0.127 0.000 2.551 45 H HA 0.133 4.691 4.556 0.003 0.000 0.266 45 H C 0.209 175.762 175.328 0.375 0.000 0.977 45 H CA -0.378 55.793 56.048 0.205 0.000 1.163 45 H CB -0.988 28.889 29.762 0.190 0.000 1.381 45 H HN 0.016 nan 8.280 nan 0.000 0.581 46 F N 2.467 122.271 119.950 -0.243 0.000 2.385 46 F HA 0.183 4.712 4.527 0.003 0.000 0.336 46 F C 0.691 176.440 175.800 -0.086 0.000 1.100 46 F CA -1.604 56.290 58.000 -0.177 0.000 1.116 46 F CB 0.968 39.850 39.000 -0.196 0.000 1.166 46 F HN 0.005 nan 8.300 nan 0.000 0.511 47 D N 3.581 124.017 120.400 0.061 0.000 2.339 47 D HA 0.109 4.751 4.640 0.003 0.000 0.256 47 D C 0.304 176.641 176.300 0.061 0.000 1.214 47 D CA 0.237 54.285 54.000 0.079 0.000 0.877 47 D CB 0.580 41.419 40.800 0.063 0.000 1.111 47 D HN 0.521 nan 8.370 nan 0.000 0.478 48 L N 3.488 124.704 121.223 -0.012 0.000 2.700 48 L HA 0.156 4.497 4.340 0.003 0.000 0.234 48 L C 0.358 177.184 176.870 -0.073 0.000 1.156 48 L CA -0.471 54.311 54.840 -0.096 0.000 0.946 48 L CB -0.335 41.557 42.059 -0.280 0.000 1.216 48 L HN 0.368 nan 8.230 nan 0.000 0.493 49 H N -1.167 117.908 119.070 0.009 0.000 2.771 49 H HA 0.014 4.571 4.556 0.003 0.000 0.364 49 H C 0.309 175.681 175.328 0.074 0.000 1.133 49 H CA -0.064 56.008 56.048 0.040 0.000 1.423 49 H CB 0.271 30.044 29.762 0.019 0.000 1.425 49 H HN 0.037 nan 8.280 nan 0.000 0.606 50 H N 2.625 121.770 119.070 0.125 0.000 3.140 50 H HA -0.104 4.454 4.556 0.003 0.000 0.316 50 H C 0.282 175.644 175.328 0.058 0.000 0.986 50 H CA 0.889 56.983 56.048 0.077 0.000 1.397 50 H CB -0.074 29.720 29.762 0.053 0.000 1.377 50 H HN 0.702 nan 8.280 nan 0.000 0.585 51 D N 1.865 121.999 120.400 -0.443 0.000 3.012 51 D HA -0.231 4.410 4.640 0.003 0.000 0.222 51 D C -0.274 175.913 176.300 -0.189 0.000 1.167 51 D CA 1.166 54.925 54.000 -0.403 0.000 0.854 51 D CB -1.311 39.140 40.800 -0.581 0.000 1.107 51 D HN 0.688 nan 8.370 nan 0.000 0.421 52 S N -0.381 115.258 115.700 -0.101 0.000 2.566 52 S HA 0.034 4.506 4.470 0.003 0.000 0.280 52 S C 1.399 175.890 174.600 -0.182 0.000 1.343 52 S CA 0.328 58.467 58.200 -0.101 0.000 1.036 52 S CB 1.970 65.142 63.200 -0.046 0.000 0.866 52 S HN 0.297 nan 8.310 nan 0.000 0.526 53 E N 1.432 121.484 120.200 -0.247 0.000 2.118 53 E HA -0.263 4.089 4.350 0.003 0.000 0.195 53 E C 1.977 178.257 176.600 -0.533 0.000 0.992 53 E CA 1.591 57.723 56.400 -0.447 0.000 0.804 53 E CB -0.192 29.261 29.700 -0.412 0.000 0.741 53 E HN 0.869 nan 8.360 nan 0.000 0.458 54 Q N 0.035 119.586 119.800 -0.415 0.000 2.119 54 Q HA -0.112 4.230 4.340 0.003 0.000 0.201 54 Q C 2.323 178.137 176.000 -0.310 0.000 0.972 54 Q CA 1.298 56.757 55.803 -0.574 0.000 0.847 54 Q CB 0.017 28.124 28.738 -1.051 0.000 0.903 54 Q HN 0.410 nan 8.270 nan 0.000 0.433 55 I N 0.316 120.829 120.570 -0.095 0.000 2.202 55 I HA -0.281 3.891 4.170 0.003 0.000 0.242 55 I C 2.296 178.502 176.117 0.150 0.000 1.091 55 I CA 1.189 62.590 61.300 0.170 0.000 1.368 55 I CB -0.199 37.897 38.000 0.160 0.000 1.058 55 I HN 0.170 nan 8.210 nan 0.000 0.410 56 R N -0.378 120.137 120.500 0.026 0.000 2.075 56 R HA -0.151 4.191 4.340 0.003 0.000 0.232 56 R C 2.358 178.779 176.300 0.202 0.000 1.126 56 R CA 1.160 57.300 56.100 0.067 0.000 0.963 56 R CB -0.509 29.785 30.300 -0.009 0.000 0.858 56 R HN 0.403 nan 8.270 nan 0.000 0.435 57 H N -0.725 118.388 119.070 0.072 0.000 2.389 57 H HA -0.101 4.457 4.556 0.003 0.000 0.299 57 H C 1.990 177.428 175.328 0.184 0.000 1.081 57 H CA 1.518 57.623 56.048 0.096 0.000 1.345 57 H CB -0.462 29.336 29.762 0.060 0.000 1.393 57 H HN 0.310 nan 8.280 nan 0.000 0.520 58 H N 0.062 119.305 119.070 0.288 0.000 2.395 58 H HA 0.003 4.560 4.556 0.003 0.000 0.299 58 H C 2.375 177.865 175.328 0.271 0.000 1.070 58 H CA 1.370 57.623 56.048 0.341 0.000 1.356 58 H CB -0.446 29.646 29.762 0.551 0.000 1.401 58 H HN 0.367 nan 8.280 nan 0.000 0.524 59 G N 0.614 109.494 108.800 0.134 0.000 2.440 59 G HA2 -0.363 3.599 3.960 0.003 0.000 0.218 59 G HA3 -0.363 3.599 3.960 0.003 0.000 0.218 59 G C 1.735 176.676 174.900 0.069 0.000 1.154 59 G CA 0.958 46.094 45.100 0.060 0.000 0.767 59 G HN 0.489 nan 8.290 nan 0.000 0.552 60 K N 0.246 120.712 120.400 0.110 0.000 2.097 60 K HA -0.077 4.244 4.320 0.003 0.000 0.206 60 K C 2.425 179.079 176.600 0.090 0.000 1.049 60 K CA 1.083 57.434 56.287 0.105 0.000 0.933 60 K CB -0.052 32.512 32.500 0.108 0.000 0.717 60 K HN 0.046 nan 8.250 nan 0.000 0.442 61 K N 0.528 120.977 120.400 0.082 0.000 2.057 61 K HA -0.076 4.246 4.320 0.003 0.000 0.206 61 K C 2.138 178.769 176.600 0.053 0.000 1.050 61 K CA 1.048 57.388 56.287 0.087 0.000 0.935 61 K CB -0.327 32.264 32.500 0.152 0.000 0.715 61 K HN 0.058 nan 8.250 nan 0.000 0.439 62 V N 1.246 121.136 119.914 -0.040 0.000 2.295 62 V HA -0.202 3.920 4.120 0.003 0.000 0.246 62 V C 2.521 178.656 176.094 0.069 0.000 1.049 62 V CA 1.435 63.722 62.300 -0.021 0.000 1.024 62 V CB -0.452 31.317 31.823 -0.089 0.000 0.648 62 V HN -0.031 nan 8.190 nan 0.000 0.447 63 V N 0.961 120.952 119.914 0.128 0.000 2.407 63 V HA -0.181 3.941 4.120 0.003 0.000 0.248 63 V C 2.632 178.908 176.094 0.303 0.000 1.055 63 V CA 2.114 64.562 62.300 0.247 0.000 1.049 63 V CB -1.434 30.502 31.823 0.187 0.000 0.662 63 V HN 0.620 nan 8.190 nan 0.000 0.455 64 G N -0.317 108.596 108.800 0.189 0.000 2.418 64 G HA2 -0.214 3.748 3.960 0.003 0.000 0.217 64 G HA3 -0.214 3.748 3.960 0.003 0.000 0.217 64 G C 1.758 176.753 174.900 0.157 0.000 1.158 64 G CA 1.043 46.250 45.100 0.178 0.000 0.771 64 G HN 0.609 nan 8.290 nan 0.000 0.545 65 A N 0.441 123.327 122.820 0.110 0.000 1.930 65 A HA 0.146 4.467 4.320 0.003 0.000 0.217 65 A C 2.423 180.026 177.584 0.032 0.000 1.175 65 A CA 1.128 53.199 52.037 0.056 0.000 0.627 65 A CB -0.349 18.672 19.000 0.034 0.000 0.815 65 A HN 0.354 nan 8.150 nan 0.000 0.443 66 L N -0.792 120.466 121.223 0.058 0.000 2.093 66 L HA -0.105 4.237 4.340 0.003 0.000 0.208 66 L C 2.802 179.595 176.870 -0.128 0.000 1.085 66 L CA 0.986 55.816 54.840 -0.016 0.000 0.755 66 L CB -0.737 41.322 42.059 -0.001 0.000 0.904 66 L HN 0.498 nan 8.230 nan 0.000 0.435 67 G N -0.439 108.434 108.800 0.120 0.000 2.422 67 G HA2 -0.242 3.720 3.960 0.003 0.000 0.218 67 G HA3 -0.242 3.720 3.960 0.003 0.000 0.218 67 G C 1.159 176.062 174.900 0.005 0.000 1.146 67 G CA 0.732 45.888 45.100 0.093 0.000 0.769 67 G HN 0.300 nan 8.290 nan 0.000 0.547 68 D N 1.097 121.537 120.400 0.066 0.000 2.117 68 D HA -0.054 4.588 4.640 0.003 0.000 0.197 68 D C 2.823 179.176 176.300 0.088 0.000 0.987 68 D CA 1.198 55.246 54.000 0.081 0.000 0.829 68 D CB -0.349 40.465 40.800 0.023 0.000 0.961 68 D HN 0.317 nan 8.370 nan 0.000 0.460 69 A N 0.804 123.640 122.820 0.027 0.000 1.933 69 A HA -0.121 4.200 4.320 0.003 0.000 0.218 69 A C 2.561 180.198 177.584 0.090 0.000 1.175 69 A CA 1.037 53.115 52.037 0.069 0.000 0.628 69 A CB -0.693 18.334 19.000 0.045 0.000 0.814 69 A HN 0.133 nan 8.150 nan 0.000 0.444 70 V N 0.281 120.118 119.914 -0.127 0.000 2.287 70 V HA -0.306 3.816 4.120 0.003 0.000 0.248 70 V C 2.457 178.417 176.094 -0.224 0.000 1.053 70 V CA 2.429 64.477 62.300 -0.421 0.000 1.027 70 V CB -0.707 30.625 31.823 -0.819 0.000 0.646 70 V HN 0.559 nan 8.190 nan 0.000 0.447 71 K N -0.526 119.804 120.400 -0.115 0.000 2.057 71 K HA -0.137 4.184 4.320 0.003 0.000 0.207 71 K C 1.204 177.665 176.600 -0.232 0.000 1.049 71 K CA 1.554 57.758 56.287 -0.139 0.000 0.931 71 K CB -0.185 32.277 32.500 -0.062 0.000 0.714 71 K HN 0.587 nan 8.250 nan 0.000 0.440 72 H N -0.086 118.947 119.070 -0.062 0.000 2.539 72 H HA 0.232 4.790 4.556 0.003 0.000 0.293 72 H C 0.928 176.232 175.328 -0.041 0.000 1.156 72 H CA -0.187 55.834 56.048 -0.046 0.000 1.012 72 H CB -0.161 29.579 29.762 -0.036 0.000 1.600 72 H HN 0.070 nan 8.280 nan 0.000 0.538 73 I N 0.102 120.685 120.570 0.022 0.000 2.315 73 I HA -0.255 3.917 4.170 0.003 0.000 0.251 73 I C 1.065 177.188 176.117 0.010 0.000 1.125 73 I CA 1.435 62.750 61.300 0.025 0.000 1.392 73 I CB 0.159 38.144 38.000 -0.025 0.000 1.065 73 I HN 0.422 nan 8.210 nan 0.000 0.424 74 D N 0.217 120.615 120.400 -0.003 0.000 2.340 74 D HA -0.032 4.610 4.640 0.003 0.000 0.220 74 D C 0.456 176.758 176.300 0.004 0.000 1.039 74 D CA 0.571 54.566 54.000 -0.008 0.000 0.866 74 D CB -0.075 40.712 40.800 -0.021 0.000 0.913 74 D HN 0.229 nan 8.370 nan 0.000 0.523 75 N N 0.334 119.050 118.700 0.027 0.000 2.622 75 N HA 0.143 4.885 4.740 0.003 0.000 0.304 75 N C 0.952 176.467 175.510 0.008 0.000 1.844 75 N CA -0.044 53.021 53.050 0.025 0.000 0.886 75 N CB 0.213 38.736 38.487 0.060 0.000 1.366 75 N HN -0.089 nan 8.380 nan 0.000 0.491 76 L N -0.724 120.489 121.223 -0.017 0.000 2.027 76 L HA -0.089 4.253 4.340 0.003 0.000 0.206 76 L C 1.947 178.769 176.870 -0.080 0.000 1.074 76 L CA 1.100 55.909 54.840 -0.052 0.000 0.745 76 L CB -0.335 41.676 42.059 -0.080 0.000 0.898 76 L HN 0.256 nan 8.230 nan 0.000 0.433 77 S N -0.044 115.611 115.700 -0.075 0.000 2.359 77 S HA -0.245 4.227 4.470 0.003 0.000 0.224 77 S C 2.140 176.698 174.600 -0.071 0.000 1.035 77 S CA 1.412 59.563 58.200 -0.082 0.000 1.018 77 S CB -0.406 62.754 63.200 -0.066 0.000 0.876 77 S HN 0.519 nan 8.310 nan 0.000 0.448 78 A N 1.175 123.963 122.820 -0.054 0.000 1.877 78 A HA -0.103 4.219 4.320 0.003 0.000 0.216 78 A C 2.344 179.885 177.584 -0.073 0.000 1.186 78 A CA 2.027 54.034 52.037 -0.050 0.000 0.620 78 A CB -1.335 17.645 19.000 -0.033 0.000 0.822 78 A HN 0.486 nan 8.150 nan 0.000 0.443 79 T N 0.147 114.645 114.554 -0.094 0.000 2.833 79 T HA -0.002 4.350 4.350 0.003 0.000 0.269 79 T C 1.312 175.937 174.700 -0.124 0.000 1.054 79 T CA 1.308 63.316 62.100 -0.154 0.000 1.135 79 T CB -0.240 68.507 68.868 -0.200 0.000 0.869 79 T HN 0.342 nan 8.240 nan 0.000 0.466 80 L N 0.795 121.954 121.223 -0.107 0.000 2.700 80 L HA 0.295 4.636 4.340 0.003 0.000 0.234 80 L C 2.327 179.147 176.870 -0.083 0.000 1.156 80 L CA -0.133 54.645 54.840 -0.103 0.000 0.946 80 L CB -0.162 41.811 42.059 -0.144 0.000 1.216 80 L HN 0.182 nan 8.230 nan 0.000 0.493 81 S N 0.682 116.342 115.700 -0.068 0.000 2.359 81 S HA -0.222 4.250 4.470 0.003 0.000 0.223 81 S C 1.902 176.488 174.600 -0.022 0.000 1.039 81 S CA 1.690 59.861 58.200 -0.048 0.000 1.042 81 S CB 0.057 63.238 63.200 -0.032 0.000 0.915 81 S HN 0.445 nan 8.310 nan 0.000 0.439 82 E N 0.722 120.918 120.200 -0.007 0.000 2.077 82 E HA -0.093 4.259 4.350 0.003 0.000 0.193 82 E C 2.225 178.850 176.600 0.040 0.000 0.989 82 E CA 1.030 57.443 56.400 0.021 0.000 0.800 82 E CB -0.430 29.282 29.700 0.021 0.000 0.746 82 E HN 0.535 nan 8.360 nan 0.000 0.452 83 L N 0.778 122.025 121.223 0.040 0.000 2.093 83 L HA -0.145 4.197 4.340 0.003 0.000 0.208 83 L C 2.544 179.492 176.870 0.129 0.000 1.085 83 L CA 0.741 55.653 54.840 0.119 0.000 0.755 83 L CB -0.256 41.846 42.059 0.073 0.000 0.904 83 L HN 0.036 nan 8.230 nan 0.000 0.435 84 S N -0.014 115.669 115.700 -0.028 0.000 2.368 84 S HA -0.135 4.337 4.470 0.003 0.000 0.225 84 S C 1.688 176.186 174.600 -0.171 0.000 1.030 84 S CA 1.206 59.328 58.200 -0.131 0.000 0.999 84 S CB -0.266 62.824 63.200 -0.184 0.000 0.844 84 S HN 0.469 nan 8.310 nan 0.000 0.459 85 N N 1.410 120.054 118.700 -0.094 0.000 2.244 85 N HA -0.025 4.716 4.740 0.003 0.000 0.183 85 N C 1.639 177.155 175.510 0.009 0.000 1.016 85 N CA 0.580 53.598 53.050 -0.053 0.000 0.866 85 N CB -0.546 38.067 38.487 0.211 0.000 0.980 85 N HN 0.259 nan 8.380 nan 0.000 0.430 86 L N 0.788 122.034 121.223 0.038 0.000 2.005 86 L HA -0.116 4.226 4.340 0.003 0.000 0.207 86 L C 1.775 178.604 176.870 -0.068 0.000 1.072 86 L CA 1.914 56.754 54.840 0.000 0.000 0.744 86 L CB -0.663 41.384 42.059 -0.020 0.000 0.895 86 L HN 0.134 nan 8.230 nan 0.000 0.433 87 H N -1.061 118.002 119.070 -0.012 0.000 2.462 87 H HA 0.148 4.706 4.556 0.003 0.000 0.292 87 H C 1.990 177.319 175.328 0.002 0.000 1.049 87 H CA 1.168 57.246 56.048 0.050 0.000 1.334 87 H CB -0.111 29.765 29.762 0.190 0.000 1.404 87 H HN 0.504 nan 8.280 nan 0.000 0.544 88 A N -0.155 122.583 122.820 -0.137 0.000 1.862 88 A HA -0.040 4.282 4.320 0.003 0.000 0.211 88 A C 1.524 179.037 177.584 -0.117 0.000 1.220 88 A CA 0.757 52.538 52.037 -0.427 0.000 0.616 88 A CB -0.531 17.818 19.000 -1.085 0.000 0.878 88 A HN 0.291 nan 8.150 nan 0.000 0.453 89 Y N 0.227 120.521 120.300 -0.010 0.000 2.243 89 Y HA -0.040 4.512 4.550 0.003 0.000 0.293 89 Y C 2.457 178.374 175.900 0.028 0.000 1.124 89 Y CA 0.948 59.061 58.100 0.022 0.000 1.159 89 Y CB -0.432 38.027 38.460 -0.002 0.000 1.008 89 Y HN 0.423 nan 8.280 nan 0.000 0.527 90 N N 0.227 119.021 118.700 0.156 0.000 2.258 90 N HA -0.037 4.704 4.740 0.003 0.000 0.183 90 N C 1.446 176.979 175.510 0.038 0.000 1.029 90 N CA 0.942 54.035 53.050 0.073 0.000 0.857 90 N CB -0.087 38.417 38.487 0.028 0.000 1.008 90 N HN 0.310 nan 8.380 nan 0.000 0.433 91 L N 0.487 121.724 121.223 0.023 0.000 2.477 91 L HA 0.276 4.617 4.340 0.003 0.000 0.220 91 L C 0.328 177.289 176.870 0.152 0.000 1.106 91 L CA 0.006 54.866 54.840 0.032 0.000 0.851 91 L CB 0.020 42.039 42.059 -0.067 0.000 0.994 91 L HN 0.066 nan 8.230 nan 0.000 0.462 92 R N 0.471 121.084 120.500 0.188 0.000 3.251 92 R HA -0.140 4.202 4.340 0.003 0.000 0.249 92 R C -0.460 176.039 176.300 0.332 0.000 0.949 92 R CA -0.069 56.201 56.100 0.284 0.000 0.645 92 R CB -2.213 28.200 30.300 0.189 0.000 1.065 92 R HN 0.087 nan 8.270 nan 0.000 0.452 93 V N 1.435 121.527 119.914 0.298 0.000 2.521 93 V HA -0.021 4.100 4.120 0.003 0.000 0.286 93 V C 1.099 177.216 176.094 0.038 0.000 1.034 93 V CA -0.067 62.262 62.300 0.049 0.000 1.045 93 V CB 1.136 32.778 31.823 -0.302 0.000 0.974 93 V HN 0.183 nan 8.190 nan 0.000 0.480 94 D N 7.233 127.630 120.400 -0.004 0.000 2.450 94 D HA 0.077 4.719 4.640 0.003 0.000 0.247 94 D C -1.478 174.727 176.300 -0.159 0.000 1.162 94 D CA -1.664 52.302 54.000 -0.056 0.000 0.879 94 D CB 1.830 42.636 40.800 0.010 0.000 1.163 94 D HN 0.240 nan 8.370 nan 0.000 0.472 95 P HA -0.179 nan 4.420 nan 0.000 0.218 95 P C 1.512 178.837 177.300 0.042 0.000 1.146 95 P CA 1.079 64.272 63.100 0.154 0.000 0.813 95 P CB 0.039 31.855 31.700 0.195 0.000 0.778 96 V N -2.623 117.269 119.914 -0.037 0.000 2.594 96 V HA -0.269 3.852 4.120 0.003 0.000 0.253 96 V C 1.645 177.672 176.094 -0.112 0.000 1.069 96 V CA 2.093 64.361 62.300 -0.053 0.000 1.082 96 V CB -1.916 29.873 31.823 -0.057 0.000 0.680 96 V HN 0.102 nan 8.190 nan 0.000 0.469 97 N N -0.022 118.552 118.700 -0.210 0.000 2.331 97 N HA 0.019 4.761 4.740 0.003 0.000 0.180 97 N C 1.533 176.898 175.510 -0.242 0.000 1.019 97 N CA 1.297 54.186 53.050 -0.269 0.000 0.881 97 N CB -0.276 37.987 38.487 -0.375 0.000 0.972 97 N HN 0.490 nan 8.380 nan 0.000 0.435 98 F N 1.673 121.583 119.950 -0.068 0.000 2.171 98 F HA -0.062 4.466 4.527 0.003 0.000 0.300 98 F C 2.090 177.854 175.800 -0.060 0.000 1.090 98 F CA 0.962 58.917 58.000 -0.075 0.000 1.293 98 F CB -0.241 38.709 39.000 -0.084 0.000 1.013 98 F HN -0.069 nan 8.300 nan 0.000 0.486 99 K N 0.062 120.524 120.400 0.104 0.000 2.103 99 K HA -0.074 4.248 4.320 0.003 0.000 0.204 99 K C 2.072 178.680 176.600 0.014 0.000 1.052 99 K CA 0.984 57.302 56.287 0.052 0.000 0.945 99 K CB -0.350 32.157 32.500 0.011 0.000 0.722 99 K HN 0.276 nan 8.250 nan 0.000 0.443 100 L N 0.582 121.748 121.223 -0.094 0.000 2.017 100 L HA -0.185 4.157 4.340 0.003 0.000 0.208 100 L C 2.426 179.306 176.870 0.016 0.000 1.073 100 L CA 0.672 55.390 54.840 -0.204 0.000 0.745 100 L CB -0.440 41.351 42.059 -0.447 0.000 0.894 100 L HN 0.168 nan 8.230 nan 0.000 0.432 101 L N -0.663 120.581 121.223 0.034 0.000 2.093 101 L HA -0.117 4.225 4.340 0.003 0.000 0.208 101 L C 2.587 179.552 176.870 0.159 0.000 1.085 101 L CA 1.609 56.503 54.840 0.090 0.000 0.755 101 L CB -0.462 41.640 42.059 0.070 0.000 0.904 101 L HN 0.055 nan 8.230 nan 0.000 0.435 102 S N -1.092 114.697 115.700 0.149 0.000 2.359 102 S HA -0.275 4.197 4.470 0.003 0.000 0.224 102 S C 1.977 176.731 174.600 0.257 0.000 1.035 102 S CA 1.446 59.755 58.200 0.182 0.000 1.018 102 S CB -0.693 62.585 63.200 0.130 0.000 0.876 102 S HN 0.692 nan 8.310 nan 0.000 0.448 103 H N 0.161 119.313 119.070 0.137 0.000 2.321 103 H HA -0.119 4.439 4.556 0.003 0.000 0.300 103 H C 2.128 177.554 175.328 0.163 0.000 1.087 103 H CA 1.831 57.966 56.048 0.146 0.000 1.319 103 H CB -0.395 29.433 29.762 0.110 0.000 1.379 103 H HN 0.404 nan 8.280 nan 0.000 0.501 104 C N 0.534 119.893 119.300 0.099 0.000 2.422 104 C HA -0.121 4.341 4.460 0.003 0.000 0.279 104 C C 2.698 177.699 174.990 0.018 0.000 1.305 104 C CA 0.685 59.715 59.018 0.020 0.000 1.757 104 C CB -1.629 26.186 27.740 0.124 0.000 1.962 104 C HN 0.569 nan 8.230 nan 0.000 0.499 105 F N 1.579 121.526 119.950 -0.005 0.000 2.134 105 F HA -0.180 4.349 4.527 0.003 0.000 0.299 105 F C 2.582 178.356 175.800 -0.044 0.000 1.097 105 F CA 1.672 59.684 58.000 0.019 0.000 1.264 105 F CB -0.474 38.585 39.000 0.098 0.000 1.001 105 F HN 0.306 nan 8.300 nan 0.000 0.479 106 Q N -0.535 119.307 119.800 0.070 0.000 2.124 106 Q HA -0.169 4.173 4.340 0.003 0.000 0.202 106 Q C 2.341 178.140 176.000 -0.334 0.000 0.977 106 Q CA 1.748 57.496 55.803 -0.091 0.000 0.850 106 Q CB -0.452 28.356 28.738 0.117 0.000 0.901 106 Q HN 0.341 nan 8.270 nan 0.000 0.429 107 V N 0.322 120.059 119.914 -0.294 0.000 2.343 107 V HA -0.225 3.897 4.120 0.003 0.000 0.247 107 V C 2.288 178.225 176.094 -0.262 0.000 1.051 107 V CA 1.390 63.524 62.300 -0.276 0.000 1.036 107 V CB -0.462 31.214 31.823 -0.245 0.000 0.654 107 V HN 0.168 nan 8.190 nan 0.000 0.451 108 V N -0.189 119.560 119.914 -0.274 0.000 2.343 108 V HA -0.266 3.855 4.120 0.003 0.000 0.247 108 V C 2.315 178.257 176.094 -0.254 0.000 1.051 108 V CA 1.974 64.121 62.300 -0.256 0.000 1.036 108 V CB -0.552 31.048 31.823 -0.372 0.000 0.654 108 V HN 0.440 nan 8.190 nan 0.000 0.451 109 L N 0.269 121.215 121.223 -0.462 0.000 2.046 109 L HA -0.101 4.241 4.340 0.003 0.000 0.208 109 L C 2.680 179.240 176.870 -0.518 0.000 1.077 109 L CA 1.844 56.398 54.840 -0.477 0.000 0.747 109 L CB -1.250 40.387 42.059 -0.703 0.000 0.896 109 L HN 0.482 nan 8.230 nan 0.000 0.432 110 G N -0.416 107.937 108.800 -0.744 0.000 2.418 110 G HA2 -0.250 3.712 3.960 0.003 0.000 0.217 110 G HA3 -0.250 3.712 3.960 0.003 0.000 0.217 110 G C 1.767 176.560 174.900 -0.180 0.000 1.158 110 G CA 0.826 45.623 45.100 -0.504 0.000 0.771 110 G HN 0.473 nan 8.290 nan 0.000 0.545 111 A N 0.324 123.054 122.820 -0.150 0.000 1.933 111 A HA -0.038 4.283 4.320 0.003 0.000 0.218 111 A C 2.154 179.648 177.584 -0.150 0.000 1.175 111 A CA 1.974 53.935 52.037 -0.128 0.000 0.628 111 A CB -0.550 18.365 19.000 -0.140 0.000 0.814 111 A HN 0.469 nan 8.150 nan 0.000 0.444 112 H N -1.036 117.943 119.070 -0.151 0.000 2.497 112 H HA 0.254 4.811 4.556 0.002 0.000 0.282 112 H C 1.664 176.986 175.328 -0.010 0.000 1.003 112 H CA 1.113 57.110 56.048 -0.085 0.000 1.307 112 H CB 0.072 29.795 29.762 -0.065 0.000 1.437 112 H HN 0.375 nan 8.280 nan 0.000 0.544 113 L N -1.293 119.992 121.223 0.102 0.000 2.463 113 L HA 0.212 4.554 4.340 0.003 0.000 0.219 113 L C 1.776 178.704 176.870 0.097 0.000 1.088 113 L CA 0.329 55.242 54.840 0.121 0.000 0.849 113 L CB -0.240 41.928 42.059 0.181 0.000 1.012 113 L HN 0.459 nan 8.230 nan 0.000 0.468 114 G N 1.154 109.988 108.800 0.057 0.000 2.660 114 G HA2 -0.470 3.492 3.960 0.003 0.000 0.321 114 G HA3 -0.470 3.492 3.960 0.003 0.000 0.321 114 G C 1.039 175.997 174.900 0.096 0.000 1.246 114 G CA 0.925 46.056 45.100 0.052 0.000 1.000 114 G HN 0.317 nan 8.290 nan 0.000 0.550 115 R N 1.045 121.589 120.500 0.074 0.000 2.139 115 R HA -0.106 4.236 4.340 0.003 0.000 0.243 115 R C 2.482 178.839 176.300 0.094 0.000 1.145 115 R CA 2.193 58.337 56.100 0.074 0.000 0.976 115 R CB -0.341 29.990 30.300 0.051 0.000 0.866 115 R HN 0.760 nan 8.270 nan 0.000 0.449 116 E N -0.977 119.293 120.200 0.116 0.000 2.427 116 E HA -0.154 4.198 4.350 0.003 0.000 0.196 116 E C -0.286 176.418 176.600 0.174 0.000 1.028 116 E CA 0.114 56.591 56.400 0.128 0.000 0.864 116 E CB 0.123 29.910 29.700 0.144 0.000 0.813 116 E HN 0.262 nan 8.360 nan 0.000 0.514 117 Y N 2.886 123.221 120.300 0.058 0.000 2.570 117 Y HA -0.002 4.550 4.550 0.003 0.000 0.336 117 Y C 0.413 176.349 175.900 0.061 0.000 1.284 117 Y CA -0.549 57.588 58.100 0.062 0.000 1.761 117 Y CB -0.656 37.829 38.460 0.042 0.000 1.724 117 Y HN -0.116 nan 8.280 nan 0.000 0.455 118 T N 1.410 115.920 114.554 -0.072 0.000 2.788 118 T HA 0.181 4.532 4.350 0.003 0.000 0.287 118 T C -1.576 173.034 174.700 -0.151 0.000 1.007 118 T CA -1.609 60.450 62.100 -0.068 0.000 1.005 118 T CB 1.111 69.955 68.868 -0.040 0.000 1.012 118 T HN 0.212 nan 8.240 nan 0.000 0.530 119 P HA -0.077 nan 4.420 nan 0.000 0.216 119 P C 1.629 178.881 177.300 -0.081 0.000 1.150 119 P CA 1.062 64.123 63.100 -0.065 0.000 0.837 119 P CB -0.006 31.683 31.700 -0.019 0.000 0.786 120 Q N -0.902 118.857 119.800 -0.068 0.000 2.084 120 Q HA -0.096 4.245 4.340 0.003 0.000 0.202 120 Q C 2.122 178.082 176.000 -0.066 0.000 0.978 120 Q CA 1.261 57.033 55.803 -0.053 0.000 0.844 120 Q CB -1.250 27.465 28.738 -0.039 0.000 0.898 120 Q HN 0.084 nan 8.270 nan 0.000 0.426 121 V N 0.506 120.349 119.914 -0.117 0.000 2.358 121 V HA -0.286 3.836 4.120 0.003 0.000 0.246 121 V C 2.305 178.295 176.094 -0.173 0.000 1.047 121 V CA 2.040 64.275 62.300 -0.109 0.000 1.035 121 V CB -0.583 31.142 31.823 -0.163 0.000 0.658 121 V HN 0.446 nan 8.190 nan 0.000 0.452 122 Q N -0.156 119.385 119.800 -0.431 0.000 2.084 122 Q HA -0.186 4.155 4.340 0.003 0.000 0.202 122 Q C 2.264 178.289 176.000 0.042 0.000 0.978 122 Q CA 2.191 57.836 55.803 -0.263 0.000 0.844 122 Q CB -0.100 28.528 28.738 -0.184 0.000 0.898 122 Q HN 0.504 nan 8.270 nan 0.000 0.426 123 V N 1.209 121.127 119.914 0.007 0.000 2.287 123 V HA -0.318 3.804 4.120 0.003 0.000 0.248 123 V C 2.435 178.564 176.094 0.059 0.000 1.053 123 V CA 1.914 64.238 62.300 0.041 0.000 1.027 123 V CB -1.220 30.610 31.823 0.012 0.000 0.646 123 V HN 0.546 nan 8.190 nan 0.000 0.447 124 A N -1.188 121.653 122.820 0.035 0.000 1.883 124 A HA -0.256 4.066 4.320 0.003 0.000 0.217 124 A C 2.091 179.680 177.584 0.007 0.000 1.186 124 A CA 2.100 54.130 52.037 -0.011 0.000 0.624 124 A CB -0.820 18.140 19.000 -0.067 0.000 0.822 124 A HN 0.572 nan 8.150 nan 0.000 0.444 125 Y N -0.410 119.976 120.300 0.143 0.000 2.314 125 Y HA -0.124 4.427 4.550 0.003 0.000 0.293 125 Y C 2.231 178.286 175.900 0.258 0.000 1.129 125 Y CA 1.509 59.774 58.100 0.275 0.000 1.201 125 Y CB -0.313 38.377 38.460 0.383 0.000 0.999 125 Y HN 0.559 nan 8.280 nan 0.000 0.541 126 D N -0.149 120.437 120.400 0.309 0.000 2.097 126 D HA -0.169 4.473 4.640 0.003 0.000 0.195 126 D C 1.858 178.237 176.300 0.131 0.000 0.989 126 D CA 1.553 55.681 54.000 0.214 0.000 0.827 126 D CB 0.082 40.981 40.800 0.166 0.000 0.966 126 D HN 0.149 nan 8.370 nan 0.000 0.456 127 K N -0.741 119.720 120.400 0.102 0.000 2.057 127 K HA -0.126 4.196 4.320 0.003 0.000 0.207 127 K C 1.998 178.630 176.600 0.053 0.000 1.049 127 K CA 1.099 57.419 56.287 0.055 0.000 0.931 127 K CB -0.356 32.166 32.500 0.036 0.000 0.714 127 K HN 0.189 nan 8.250 nan 0.000 0.440 128 F N 1.765 121.668 119.950 -0.079 0.000 2.075 128 F HA -0.145 4.384 4.527 0.003 0.000 0.297 128 F C 1.683 177.427 175.800 -0.092 0.000 1.113 128 F CA 1.397 59.318 58.000 -0.132 0.000 1.218 128 F CB -0.327 38.525 39.000 -0.246 0.000 0.984 128 F HN -0.121 nan 8.300 nan 0.000 0.472 129 L N -0.110 121.001 121.223 -0.188 0.000 2.141 129 L HA -0.134 4.207 4.340 0.003 0.000 0.209 129 L C 2.751 179.482 176.870 -0.231 0.000 1.094 129 L CA 1.013 55.681 54.840 -0.287 0.000 0.763 129 L CB -1.161 40.912 42.059 0.025 0.000 0.908 129 L HN 0.265 nan 8.230 nan 0.000 0.437 130 A N 0.086 122.836 122.820 -0.117 0.000 1.930 130 A HA -0.117 4.205 4.320 0.003 0.000 0.217 130 A C 2.541 180.028 177.584 -0.161 0.000 1.175 130 A CA 1.579 53.558 52.037 -0.097 0.000 0.627 130 A CB -0.562 18.418 19.000 -0.033 0.000 0.815 130 A HN 0.382 nan 8.150 nan 0.000 0.443 131 A N -0.526 122.176 122.820 -0.196 0.000 1.898 131 A HA 0.019 4.341 4.320 0.003 0.000 0.216 131 A C 2.205 179.614 177.584 -0.293 0.000 1.181 131 A CA 1.714 53.628 52.037 -0.204 0.000 0.620 131 A CB -0.897 18.006 19.000 -0.161 0.000 0.819 131 A HN 0.372 nan 8.150 nan 0.000 0.442 132 V N -0.068 119.579 119.914 -0.445 0.000 2.343 132 V HA -0.213 3.909 4.120 0.003 0.000 0.247 132 V C 2.778 178.598 176.094 -0.457 0.000 1.051 132 V CA 2.309 64.318 62.300 -0.484 0.000 1.036 132 V CB -0.762 30.665 31.823 -0.660 0.000 0.654 132 V HN 0.552 nan 8.190 nan 0.000 0.451 133 S N 0.162 115.616 115.700 -0.410 0.000 2.368 133 S HA -0.136 4.336 4.470 0.003 0.000 0.224 133 S C 2.263 176.596 174.600 -0.445 0.000 1.029 133 S CA 1.315 59.232 58.200 -0.471 0.000 0.988 133 S CB -0.496 62.581 63.200 -0.205 0.000 0.838 133 S HN 0.646 nan 8.310 nan 0.000 0.462 134 A N 1.231 123.889 122.820 -0.270 0.000 1.917 134 A HA -0.100 4.222 4.320 0.003 0.000 0.219 134 A C 2.334 179.776 177.584 -0.236 0.000 1.182 134 A CA 1.773 53.694 52.037 -0.194 0.000 0.633 134 A CB -0.971 17.948 19.000 -0.134 0.000 0.819 134 A HN 0.355 nan 8.150 nan 0.000 0.448 135 V N -0.034 119.713 119.914 -0.278 0.000 2.358 135 V HA -0.211 3.910 4.120 0.003 0.000 0.246 135 V C 2.423 178.313 176.094 -0.340 0.000 1.047 135 V CA 1.776 63.919 62.300 -0.263 0.000 1.035 135 V CB -0.715 30.964 31.823 -0.240 0.000 0.658 135 V HN 0.570 nan 8.190 nan 0.000 0.452 136 L N -0.030 120.886 121.223 -0.511 0.000 2.456 136 L HA -0.051 4.291 4.340 0.003 0.000 0.224 136 L C 2.151 178.688 176.870 -0.553 0.000 1.148 136 L CA 1.108 55.570 54.840 -0.630 0.000 0.825 136 L CB -0.451 40.962 42.059 -1.076 0.000 0.937 136 L HN 0.381 nan 8.230 nan 0.000 0.450 137 A N -0.349 122.209 122.820 -0.438 0.000 2.382 137 A HA 0.023 4.345 4.320 0.003 0.000 0.228 137 A C 1.934 179.405 177.584 -0.188 0.000 1.217 137 A CA -0.048 51.879 52.037 -0.184 0.000 0.923 137 A CB -0.043 19.023 19.000 0.109 0.000 0.979 137 A HN 0.487 nan 8.150 nan 0.000 0.515 138 E N 0.417 120.492 120.200 -0.208 0.000 2.333 138 E HA -0.152 4.199 4.350 0.003 0.000 0.198 138 E C 0.834 177.349 176.600 -0.142 0.000 1.007 138 E CA 0.763 57.085 56.400 -0.131 0.000 0.845 138 E CB -0.144 29.482 29.700 -0.123 0.000 0.766 138 E HN 0.204 nan 8.360 nan 0.000 0.507 139 K N 0.146 120.369 120.400 -0.297 0.000 2.486 139 K HA -0.041 4.281 4.320 0.003 0.000 0.194 139 K C 0.856 177.324 176.600 -0.219 0.000 1.033 139 K CA 0.539 56.629 56.287 -0.328 0.000 1.004 139 K CB -0.083 31.993 32.500 -0.706 0.000 0.798 139 K HN 0.333 nan 8.250 nan 0.000 0.495 140 Y N 1.214 121.477 120.300 -0.062 0.000 2.519 140 Y HA 0.010 4.562 4.550 0.003 0.000 0.287 140 Y C 1.204 177.111 175.900 0.012 0.000 1.128 140 Y CA 0.010 58.106 58.100 -0.006 0.000 1.282 140 Y CB 0.049 38.515 38.460 0.009 0.000 1.027 140 Y HN 0.075 nan 8.280 nan 0.000 0.551 141 R N 0.000 120.579 120.500 0.132 0.000 2.786 141 R HA 0.000 4.342 4.340 0.003 0.000 0.208 141 R CA 0.000 56.151 56.100 0.085 0.000 0.921 141 R CB 0.000 30.337 30.300 0.062 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535