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 1azz_1_C DATA FIRST_RESID 6 DATA SEQUENCE PLEKIAPYPQ AEKGMKRQVI QLTPQEDEST LKVELLIGQT LEVDcNLHRL DATA SEQUENCE GGKLENKTLE GWGYDYYVFD KVSSPVSTMM AcPDGKKEKK FVTAYLGDAG DATA SEQUENCE MLRYNSKLPI VVYTPDNVDV KYRVWKAEEK IDNAVVR 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.293 177.300 -0.012 0.000 1.155 6 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 6 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 7 L N 2.789 123.996 121.223 -0.026 0.000 2.089 7 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 7 L C 2.597 179.506 176.870 0.064 0.000 1.079 7 L CA 3.295 58.130 54.840 -0.010 0.000 0.758 7 L CB -0.604 41.412 42.059 -0.071 0.000 0.891 7 L HN 0.763 nan 8.230 nan 0.000 0.433 8 E N -0.346 119.874 120.200 0.035 0.000 2.110 8 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 8 E C 2.243 178.844 176.600 0.001 0.000 0.988 8 E CA 1.858 58.272 56.400 0.022 0.000 0.804 8 E CB -1.110 28.598 29.700 0.013 0.000 0.745 8 E HN 0.650 nan 8.360 nan 0.000 0.458 9 K N 0.307 120.715 120.400 0.012 0.000 2.504 9 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 9 K C 1.884 178.496 176.600 0.021 0.000 1.036 9 K CA 1.038 57.336 56.287 0.019 0.000 0.984 9 K CB -0.352 32.161 32.500 0.022 0.000 0.788 9 K HN 0.436 nan 8.250 nan 0.000 0.488 10 I N -0.507 120.073 120.570 0.015 0.000 2.499 10 I HA 0.363 4.533 4.170 -0.000 0.000 0.243 10 I C 1.165 177.206 176.117 -0.126 0.000 1.085 10 I CA 0.894 62.210 61.300 0.027 0.000 1.422 10 I CB -0.419 37.639 38.000 0.096 0.000 1.165 10 I HN 0.381 nan 8.210 nan 0.000 0.440 11 A N 0.922 123.583 122.820 -0.265 0.000 2.586 11 A HA 0.557 4.877 4.320 -0.000 0.000 0.291 11 A C -2.575 174.676 177.584 -0.556 0.000 1.062 11 A CA -0.579 50.940 52.037 -0.864 0.000 0.666 11 A CB 0.636 18.852 19.000 -1.307 0.000 1.281 11 A HN -0.021 nan 8.150 nan 0.000 0.421 12 P HA 0.217 nan 4.420 nan 0.000 0.226 12 P C -0.902 176.246 177.300 -0.253 0.000 1.783 12 P CA 0.295 63.232 63.100 -0.272 0.000 0.980 12 P CB -0.913 30.704 31.700 -0.139 0.000 1.967 13 Y N 2.843 123.052 120.300 -0.151 0.000 2.597 13 Y HA 0.090 4.640 4.550 -0.000 0.000 0.336 13 Y C -0.891 174.950 175.900 -0.098 0.000 1.216 13 Y CA -1.797 56.230 58.100 -0.121 0.000 1.463 13 Y CB -0.667 37.762 38.460 -0.052 0.000 1.303 13 Y HN 0.280 nan 8.280 nan 0.000 0.576 14 P HA -0.028 nan 4.420 nan 0.000 0.269 14 P C -0.718 176.637 177.300 0.092 0.000 1.215 14 P CA -0.208 62.850 63.100 -0.071 0.000 0.780 14 P CB 0.689 32.212 31.700 -0.295 0.000 0.898 15 Q N 0.187 120.021 119.800 0.056 0.000 2.368 15 Q HA 0.423 4.763 4.340 -0.000 0.000 0.237 15 Q C 0.112 176.194 176.000 0.138 0.000 0.987 15 Q CA -0.275 55.585 55.803 0.095 0.000 0.896 15 Q CB 0.614 29.379 28.738 0.045 0.000 1.241 15 Q HN 0.529 nan 8.270 nan 0.000 0.485 16 A N 1.351 124.274 122.820 0.171 0.000 2.401 16 A HA 0.467 4.787 4.320 -0.000 0.000 0.259 16 A C 0.581 178.222 177.584 0.096 0.000 1.103 16 A CA 0.164 52.320 52.037 0.199 0.000 0.789 16 A CB -0.134 18.973 19.000 0.177 0.000 1.035 16 A HN 0.759 nan 8.150 nan 0.000 0.491 17 E N 1.054 121.298 120.200 0.073 0.000 2.416 17 E HA 0.469 4.819 4.350 -0.000 0.000 0.254 17 E C 0.610 177.238 176.600 0.047 0.000 1.241 17 E CA 0.176 56.601 56.400 0.041 0.000 0.969 17 E CB -0.130 29.584 29.700 0.023 0.000 0.999 17 E HN 1.508 nan 8.360 nan 0.000 0.481 18 K N -0.126 120.294 120.400 0.033 0.000 2.379 18 K HA 0.503 4.823 4.320 -0.000 0.000 0.284 18 K C 1.439 178.061 176.600 0.036 0.000 1.044 18 K CA 0.599 56.905 56.287 0.031 0.000 0.974 18 K CB -0.300 32.213 32.500 0.022 0.000 0.962 18 K HN 2.280 nan 8.250 nan 0.000 0.474 19 G N 0.710 109.534 108.800 0.041 0.000 2.176 19 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.253 19 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.253 19 G C 0.242 175.181 174.900 0.065 0.000 0.979 19 G CA 0.416 45.544 45.100 0.046 0.000 0.641 19 G HN 0.604 nan 8.290 nan 0.000 0.530 20 M N -0.377 119.270 119.600 0.078 0.000 2.644 20 M HA 0.651 5.131 4.480 -0.000 0.000 0.316 20 M C 0.040 176.404 176.300 0.105 0.000 1.200 20 M CA -0.764 54.604 55.300 0.114 0.000 0.944 20 M CB 1.899 34.587 32.600 0.147 0.000 1.691 20 M HN 0.181 nan 8.290 nan 0.000 0.471 21 K N 1.189 121.654 120.400 0.109 0.000 2.471 21 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 21 K C -1.096 175.504 176.600 0.000 0.000 0.938 21 K CA -0.562 55.756 56.287 0.052 0.000 0.796 21 K CB 2.252 34.780 32.500 0.047 0.000 1.161 21 K HN 0.682 nan 8.250 nan 0.000 0.425 22 R N 3.741 124.187 120.500 -0.091 0.000 2.207 22 R HA 0.195 4.535 4.340 -0.000 0.000 0.334 22 R C -0.894 175.249 176.300 -0.262 0.000 1.013 22 R CA -0.202 55.697 56.100 -0.334 0.000 0.858 22 R CB 0.854 30.922 30.300 -0.387 0.000 1.094 22 R HN 0.616 nan 8.270 nan 0.000 0.457 23 Q N 2.862 122.502 119.800 -0.267 0.000 2.337 23 Q HA 0.471 4.811 4.340 -0.000 0.000 0.266 23 Q C -1.189 174.674 176.000 -0.229 0.000 1.023 23 Q CA -1.092 54.601 55.803 -0.184 0.000 0.829 23 Q CB 3.039 31.711 28.738 -0.110 0.000 1.306 23 Q HN 0.333 nan 8.270 nan 0.000 0.449 24 V N 3.242 123.033 119.914 -0.205 0.000 2.709 24 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 24 V C -0.665 175.293 176.094 -0.226 0.000 1.062 24 V CA -0.667 61.489 62.300 -0.239 0.000 0.901 24 V CB 1.905 33.584 31.823 -0.241 0.000 1.003 24 V HN 0.644 nan 8.190 nan 0.000 0.425 25 I N 3.502 123.895 120.570 -0.295 0.000 2.433 25 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 25 I C -0.506 175.414 176.117 -0.328 0.000 1.001 25 I CA -0.532 60.530 61.300 -0.398 0.000 1.119 25 I CB 2.006 39.581 38.000 -0.710 0.000 1.289 25 I HN 0.563 nan 8.210 nan 0.000 0.438 26 Q N 6.210 125.862 119.800 -0.248 0.000 2.333 26 Q HA 0.596 4.935 4.340 -0.000 0.000 0.268 26 Q C -1.590 174.310 176.000 -0.168 0.000 1.007 26 Q CA -0.311 55.380 55.803 -0.186 0.000 0.810 26 Q CB 1.515 30.183 28.738 -0.117 0.000 1.264 26 Q HN 0.560 nan 8.270 nan 0.000 0.452 27 L N 2.113 123.208 121.223 -0.213 0.000 2.379 27 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 27 L C 0.164 177.013 176.870 -0.036 0.000 1.084 27 L CA -0.810 53.909 54.840 -0.201 0.000 0.802 27 L CB 1.600 43.315 42.059 -0.574 0.000 1.175 27 L HN 0.560 nan 8.230 nan 0.000 0.448 28 T N 2.203 116.815 114.554 0.097 0.000 2.832 28 T HA 0.240 4.590 4.350 -0.000 0.000 0.296 28 T C -2.349 172.465 174.700 0.190 0.000 0.968 28 T CA -0.994 61.179 62.100 0.121 0.000 1.107 28 T CB 0.940 69.883 68.868 0.125 0.000 0.916 28 T HN 0.313 nan 8.240 nan 0.000 0.517 29 P HA 0.106 nan 4.420 nan 0.000 0.264 29 P C -0.226 177.141 177.300 0.113 0.000 1.183 29 P CA -0.072 63.109 63.100 0.135 0.000 0.763 29 P CB 0.482 32.227 31.700 0.076 0.000 0.807 30 Q N 1.316 121.171 119.800 0.091 0.000 2.495 30 Q HA 0.382 4.722 4.340 -0.000 0.000 0.283 30 Q C 1.394 177.389 176.000 -0.009 0.000 1.097 30 Q CA -0.546 55.252 55.803 -0.008 0.000 0.836 30 Q CB 0.650 29.293 28.738 -0.157 0.000 1.426 30 Q HN 0.417 nan 8.270 nan 0.000 0.459 31 E N 0.796 120.979 120.200 -0.028 0.000 2.005 31 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 31 E C -0.023 176.566 176.600 -0.018 0.000 0.987 31 E CA 1.702 58.093 56.400 -0.015 0.000 0.814 31 E CB -0.193 29.497 29.700 -0.018 0.000 0.772 31 E HN 0.557 nan 8.360 nan 0.000 0.453 32 D N -0.322 120.056 120.400 -0.037 0.000 2.392 32 D HA 0.233 4.873 4.640 -0.000 0.000 0.228 32 D C 0.020 176.282 176.300 -0.063 0.000 1.074 32 D CA -0.225 53.757 54.000 -0.030 0.000 0.838 32 D CB 1.210 41.996 40.800 -0.024 0.000 1.067 32 D HN 0.332 nan 8.370 nan 0.000 0.511 33 E N 1.382 121.560 120.200 -0.036 0.000 2.479 33 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 33 E C 0.996 177.593 176.600 -0.005 0.000 1.049 33 E CA 0.061 56.423 56.400 -0.063 0.000 0.870 33 E CB 0.384 30.139 29.700 0.092 0.000 0.944 33 E HN 0.357 nan 8.360 nan 0.000 0.492 34 S N 0.525 116.228 115.700 0.006 0.000 2.489 34 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 34 S C 1.749 176.359 174.600 0.016 0.000 0.995 34 S CA 0.968 59.184 58.200 0.025 0.000 0.934 34 S CB -0.005 63.209 63.200 0.024 0.000 0.771 34 S HN 0.315 nan 8.310 nan 0.000 0.522 35 T N 0.135 114.683 114.554 -0.010 0.000 3.287 35 T HA 0.554 4.904 4.350 -0.000 0.000 0.253 35 T C -0.279 174.416 174.700 -0.007 0.000 0.975 35 T CA -0.287 61.811 62.100 -0.003 0.000 0.912 35 T CB -0.307 68.554 68.868 -0.013 0.000 1.071 35 T HN -0.013 nan 8.240 nan 0.000 0.578 36 L N 0.614 121.836 121.223 -0.002 0.000 2.464 36 L HA 0.642 4.982 4.340 -0.000 0.000 0.266 36 L C -0.615 176.344 176.870 0.149 0.000 0.965 36 L CA -0.574 54.264 54.840 -0.003 0.000 0.833 36 L CB 2.472 44.357 42.059 -0.290 0.000 1.296 36 L HN 0.063 nan 8.230 nan 0.000 0.405 37 K N 1.311 121.849 120.400 0.229 0.000 2.352 37 K HA 0.878 5.198 4.320 -0.000 0.000 0.240 37 K C -1.561 175.234 176.600 0.325 0.000 1.017 37 K CA -0.760 55.667 56.287 0.233 0.000 0.851 37 K CB 2.493 35.070 32.500 0.129 0.000 1.261 37 K HN 0.270 nan 8.250 nan 0.000 0.451 38 V N 1.521 121.572 119.914 0.229 0.000 2.487 38 V HA 0.254 4.374 4.120 -0.000 0.000 0.298 38 V C -0.806 175.383 176.094 0.158 0.000 1.028 38 V CA -0.704 61.734 62.300 0.230 0.000 0.860 38 V CB 1.542 33.406 31.823 0.067 0.000 0.991 38 V HN 0.720 nan 8.190 nan 0.000 0.427 39 E N 4.861 125.216 120.200 0.257 0.000 2.174 39 E HA 0.496 4.846 4.350 -0.000 0.000 0.282 39 E C -1.235 175.446 176.600 0.136 0.000 0.992 39 E CA -0.619 55.879 56.400 0.164 0.000 0.803 39 E CB 1.161 31.059 29.700 0.329 0.000 1.090 39 E HN 0.605 nan 8.360 nan 0.000 0.396 40 L N 5.139 126.378 121.223 0.025 0.000 2.265 40 L HA 0.241 4.581 4.340 -0.000 0.000 0.288 40 L C -0.684 176.198 176.870 0.019 0.000 1.058 40 L CA -0.852 53.990 54.840 0.004 0.000 0.809 40 L CB 0.649 42.643 42.059 -0.110 0.000 1.179 40 L HN 0.432 nan 8.230 nan 0.000 0.429 41 L N 6.023 127.293 121.223 0.078 0.000 2.264 41 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 41 L C 0.002 176.936 176.870 0.106 0.000 1.039 41 L CA -0.097 54.810 54.840 0.112 0.000 0.829 41 L CB 0.742 42.925 42.059 0.208 0.000 1.211 41 L HN 0.434 nan 8.230 nan 0.000 0.427 42 I N 2.284 122.816 120.570 -0.062 0.000 2.441 42 I HA 0.827 4.997 4.170 -0.000 0.000 0.295 42 I C 0.636 176.613 176.117 -0.233 0.000 0.994 42 I CA -0.311 60.866 61.300 -0.204 0.000 1.144 42 I CB 2.034 39.633 38.000 -0.667 0.000 1.314 42 I HN 0.647 nan 8.210 nan 0.000 0.445 43 G N 4.645 113.375 108.800 -0.117 0.000 2.490 43 G HA2 0.452 4.412 3.960 -0.000 0.000 0.308 43 G HA3 0.452 4.412 3.960 -0.000 0.000 0.308 43 G C -2.001 172.852 174.900 -0.078 0.000 1.286 43 G CA -0.547 44.369 45.100 -0.307 0.000 0.825 43 G HN 0.471 nan 8.290 nan 0.000 0.479 44 Q N -0.757 118.944 119.800 -0.166 0.000 2.433 44 Q HA 0.610 4.950 4.340 -0.000 0.000 0.279 44 Q C -1.132 174.892 176.000 0.040 0.000 1.105 44 Q CA -0.843 54.979 55.803 0.031 0.000 0.815 44 Q CB 2.406 31.165 28.738 0.034 0.000 1.403 44 Q HN 0.404 nan 8.270 nan 0.000 0.435 45 T N 2.108 116.742 114.554 0.133 0.000 2.780 45 T HA 0.458 4.808 4.350 -0.000 0.000 0.294 45 T C -0.247 174.470 174.700 0.028 0.000 0.949 45 T CA -0.174 61.994 62.100 0.113 0.000 1.074 45 T CB 0.065 69.007 68.868 0.123 0.000 0.910 45 T HN 0.230 nan 8.240 nan 0.000 0.501 46 L N 2.393 123.602 121.223 -0.023 0.000 2.301 46 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 46 L C 0.328 177.148 176.870 -0.084 0.000 1.016 46 L CA -1.181 53.627 54.840 -0.054 0.000 0.821 46 L CB 1.757 43.761 42.059 -0.093 0.000 1.346 46 L HN 0.522 nan 8.230 nan 0.000 0.429 47 E N 1.277 121.429 120.200 -0.080 0.000 2.105 47 E HA 0.335 4.685 4.350 -0.000 0.000 0.285 47 E C -1.107 175.395 176.600 -0.163 0.000 1.055 47 E CA -0.329 56.023 56.400 -0.080 0.000 0.843 47 E CB 1.814 31.492 29.700 -0.036 0.000 1.067 47 E HN 0.155 nan 8.360 nan 0.000 0.398 48 V N 3.944 123.737 119.914 -0.202 0.000 2.581 48 V HA 0.105 4.225 4.120 -0.000 0.000 0.303 48 V C 0.320 176.359 176.094 -0.091 0.000 1.041 48 V CA -0.549 61.548 62.300 -0.338 0.000 0.907 48 V CB 1.782 33.377 31.823 -0.379 0.000 0.994 48 V HN 0.739 nan 8.190 nan 0.000 0.442 49 D N 2.722 123.143 120.400 0.036 0.000 2.415 49 D HA 0.070 4.710 4.640 -0.000 0.000 0.265 49 D C 1.233 177.586 176.300 0.087 0.000 1.206 49 D CA 0.417 54.459 54.000 0.070 0.000 1.113 49 D CB 0.040 40.897 40.800 0.094 0.000 1.192 49 D HN 0.623 nan 8.370 nan 0.000 0.586 50 c N -1.243 117.405 118.600 0.079 0.000 2.754 50 c HA 0.382 4.952 4.570 -0.000 0.000 0.276 50 c C 0.221 174.355 174.090 0.074 0.000 1.264 50 c CA -0.903 55.464 56.329 0.064 0.000 1.700 50 c CB -1.701 40.831 42.510 0.038 0.000 1.885 50 c HN 0.204 nan 8.230 nan 0.000 0.607 51 N N 1.427 120.191 118.700 0.107 0.000 2.493 51 N HA 0.397 5.137 4.740 -0.000 0.000 0.275 51 N C -0.462 175.093 175.510 0.075 0.000 1.186 51 N CA -0.178 52.895 53.050 0.039 0.000 0.978 51 N CB 0.964 39.416 38.487 -0.059 0.000 1.184 51 N HN 0.446 nan 8.380 nan 0.000 0.487 52 L N 2.086 123.299 121.223 -0.018 0.000 2.455 52 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 52 L C -0.025 176.787 176.870 -0.098 0.000 1.174 52 L CA 0.371 55.212 54.840 0.001 0.000 0.869 52 L CB -0.096 41.947 42.059 -0.026 0.000 1.130 52 L HN 0.396 nan 8.230 nan 0.000 0.474 53 H N 2.108 121.170 119.070 -0.013 0.000 2.622 53 H HA 0.785 5.341 4.556 -0.000 0.000 0.363 53 H C -0.720 174.596 175.328 -0.021 0.000 1.151 53 H CA -0.801 55.237 56.048 -0.016 0.000 1.184 53 H CB 1.976 31.729 29.762 -0.016 0.000 1.643 53 H HN 0.420 nan 8.280 nan 0.000 0.531 54 R N 1.469 122.021 120.500 0.087 0.000 2.664 54 R HA 0.530 4.870 4.340 -0.000 0.000 0.266 54 R C -2.151 174.182 176.300 0.056 0.000 1.046 54 R CA -0.725 55.405 56.100 0.049 0.000 0.885 54 R CB 1.081 31.392 30.300 0.018 0.000 1.254 54 R HN 0.599 nan 8.270 nan 0.000 0.465 55 L N -0.318 120.946 121.223 0.067 0.000 2.341 55 L HA 1.076 5.416 4.340 -0.000 0.000 0.254 55 L C -0.327 176.633 176.870 0.149 0.000 1.040 55 L CA -0.736 54.159 54.840 0.092 0.000 0.837 55 L CB 2.165 44.276 42.059 0.086 0.000 1.425 55 L HN 0.657 nan 8.230 nan 0.000 0.414 56 G N -1.857 107.045 108.800 0.170 0.000 2.658 56 G HA2 0.839 4.799 3.960 -0.000 0.000 0.292 56 G HA3 0.839 4.799 3.960 -0.000 0.000 0.292 56 G C -1.120 173.898 174.900 0.197 0.000 1.320 56 G CA -0.615 44.618 45.100 0.221 0.000 0.933 56 G HN 1.081 nan 8.290 nan 0.000 0.476 57 G N -2.019 106.900 108.800 0.199 0.000 2.547 57 G HA2 0.710 4.670 3.960 -0.000 0.000 0.291 57 G HA3 0.710 4.670 3.960 -0.000 0.000 0.291 57 G C -1.027 173.912 174.900 0.064 0.000 1.471 57 G CA 0.145 45.269 45.100 0.040 0.000 0.798 57 G HN 1.055 nan 8.290 nan 0.000 0.504 58 K N -0.191 120.159 120.400 -0.083 0.000 2.172 58 K HA 0.799 5.119 4.320 -0.000 0.000 0.276 58 K C -0.670 175.991 176.600 0.102 0.000 1.013 58 K CA -0.675 55.613 56.287 0.001 0.000 0.913 58 K CB 1.649 34.127 32.500 -0.036 0.000 1.055 58 K HN 1.113 nan 8.250 nan 0.000 0.461 59 L N 2.431 123.749 121.223 0.158 0.000 2.276 59 L HA 0.360 4.700 4.340 -0.000 0.000 0.286 59 L C -0.423 176.549 176.870 0.170 0.000 1.024 59 L CA -0.159 54.818 54.840 0.229 0.000 0.826 59 L CB 1.336 43.525 42.059 0.217 0.000 1.211 59 L HN 0.821 nan 8.230 nan 0.000 0.422 60 E N 3.211 123.502 120.200 0.152 0.000 2.197 60 E HA 0.233 4.583 4.350 -0.000 0.000 0.281 60 E C -0.821 175.808 176.600 0.048 0.000 0.995 60 E CA -0.491 55.955 56.400 0.078 0.000 0.808 60 E CB 1.244 30.958 29.700 0.023 0.000 1.093 60 E HN 0.553 nan 8.360 nan 0.000 0.394 61 N N 2.637 121.303 118.700 -0.056 0.000 2.472 61 N HA 0.115 4.855 4.740 -0.000 0.000 0.277 61 N C -1.067 174.214 175.510 -0.383 0.000 1.081 61 N CA -0.037 52.801 53.050 -0.353 0.000 0.973 61 N CB 0.560 38.880 38.487 -0.278 0.000 1.105 61 N HN 0.252 nan 8.380 nan 0.000 0.470 62 K N 1.280 121.316 120.400 -0.606 0.000 2.444 62 K HA 0.516 4.836 4.320 -0.000 0.000 0.252 62 K C -1.224 174.978 176.600 -0.662 0.000 0.993 62 K CA -0.881 55.030 56.287 -0.627 0.000 0.847 62 K CB 2.105 34.105 32.500 -0.834 0.000 1.340 62 K HN 0.425 nan 8.250 nan 0.000 0.446 63 T N 1.282 115.601 114.554 -0.392 0.000 2.861 63 T HA 0.354 4.704 4.350 -0.000 0.000 0.287 63 T C -0.399 174.304 174.700 0.005 0.000 1.003 63 T CA -0.763 61.237 62.100 -0.166 0.000 0.977 63 T CB 0.853 69.672 68.868 -0.081 0.000 0.996 63 T HN 0.292 nan 8.240 nan 0.000 0.448 64 L N 2.949 124.264 121.223 0.153 0.000 2.485 64 L HA 0.213 4.553 4.340 -0.000 0.000 0.279 64 L C 1.147 178.095 176.870 0.130 0.000 1.124 64 L CA -0.228 54.723 54.840 0.185 0.000 0.888 64 L CB 0.091 42.202 42.059 0.087 0.000 1.217 64 L HN 0.677 nan 8.230 nan 0.000 0.464 65 E N 2.660 122.917 120.200 0.094 0.000 2.481 65 E HA 0.032 4.381 4.350 -0.000 0.000 0.263 65 E C 1.181 177.806 176.600 0.041 0.000 0.992 65 E CA 0.969 57.395 56.400 0.043 0.000 0.938 65 E CB 0.522 30.239 29.700 0.029 0.000 0.933 65 E HN 0.810 nan 8.360 nan 0.000 0.453 66 G N 3.547 112.315 108.800 -0.054 0.000 2.320 66 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.242 66 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.242 66 G C 0.472 175.121 174.900 -0.419 0.000 1.033 66 G CA 0.434 45.417 45.100 -0.196 0.000 0.620 66 G HN 0.696 nan 8.290 nan 0.000 0.517 67 W N -0.527 120.624 121.300 -0.249 0.000 2.952 67 W HA 0.459 5.119 4.660 -0.000 0.000 0.251 67 W C 1.872 178.128 176.519 -0.438 0.000 1.144 67 W CA 1.119 58.182 57.345 -0.470 0.000 1.551 67 W CB 0.197 29.232 29.460 -0.708 0.000 0.978 67 W HN 1.259 nan 8.180 nan 0.000 0.648 68 G N 0.285 109.082 108.800 -0.006 0.000 2.212 68 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.255 68 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.255 68 G C -0.725 174.334 174.900 0.264 0.000 1.062 68 G CA -0.121 45.022 45.100 0.072 0.000 0.815 68 G HN 0.087 nan 8.290 nan 0.000 0.497 69 Y N 0.376 120.761 120.300 0.140 0.000 2.487 69 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 69 Y C 0.543 176.515 175.900 0.120 0.000 1.076 69 Y CA -2.214 55.965 58.100 0.132 0.000 1.115 69 Y CB 1.349 39.855 38.460 0.076 0.000 1.235 69 Y HN 0.160 nan 8.280 nan 0.000 0.468 70 D N 1.236 121.809 120.400 0.288 0.000 2.272 70 D HA 0.410 5.050 4.640 -0.000 0.000 0.247 70 D C -1.082 175.362 176.300 0.239 0.000 0.990 70 D CA -0.115 53.923 54.000 0.063 0.000 0.931 70 D CB 2.314 43.033 40.800 -0.135 0.000 1.195 70 D HN 0.520 nan 8.370 nan 0.000 0.477 71 Y N -1.791 118.513 120.300 0.007 0.000 2.597 71 Y HA 0.627 5.177 4.550 -0.000 0.000 0.340 71 Y C -1.762 174.085 175.900 -0.090 0.000 1.097 71 Y CA -1.230 56.959 58.100 0.149 0.000 1.037 71 Y CB 0.834 39.553 38.460 0.432 0.000 1.305 71 Y HN 0.217 nan 8.280 nan 0.000 0.463 72 Y N 0.834 121.339 120.300 0.342 0.000 2.562 72 Y HA 0.728 5.278 4.550 -0.000 0.000 0.343 72 Y C -0.813 175.311 175.900 0.374 0.000 1.025 72 Y CA -1.414 56.816 58.100 0.217 0.000 1.082 72 Y CB 2.358 40.899 38.460 0.135 0.000 1.264 72 Y HN 0.705 nan 8.280 nan 0.000 0.478 73 V N 3.350 123.513 119.914 0.416 0.000 2.733 73 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 73 V C -2.058 174.230 176.094 0.324 0.000 1.084 73 V CA -0.853 61.672 62.300 0.376 0.000 0.905 73 V CB 1.495 33.475 31.823 0.261 0.000 1.010 73 V HN 0.601 nan 8.190 nan 0.000 0.424 74 F N 7.060 127.109 119.950 0.165 0.000 2.411 74 F HA 0.817 5.344 4.527 -0.000 0.000 0.352 74 F C -0.279 175.574 175.800 0.090 0.000 1.123 74 F CA 0.108 58.172 58.000 0.108 0.000 1.044 74 F CB 1.081 40.136 39.000 0.093 0.000 1.135 74 F HN 0.719 nan 8.300 nan 0.000 0.461 75 D N 3.111 123.195 120.400 -0.526 0.000 2.946 75 D HA 0.311 4.951 4.640 -0.000 0.000 0.337 75 D C -0.779 175.234 176.300 -0.479 0.000 1.332 75 D CA 0.467 54.181 54.000 -0.476 0.000 0.935 75 D CB 1.852 42.552 40.800 -0.167 0.000 1.440 75 D HN 0.558 nan 8.370 nan 0.000 0.540 76 K N -0.252 119.986 120.400 -0.269 0.000 3.257 76 K HA -0.075 4.245 4.320 -0.000 0.000 0.270 76 K C -0.098 176.386 176.600 -0.193 0.000 0.984 76 K CA 1.094 57.274 56.287 -0.178 0.000 0.739 76 K CB -2.771 29.657 32.500 -0.119 0.000 1.351 76 K HN 0.333 nan 8.250 nan 0.000 0.463 77 V N 1.541 121.317 119.914 -0.230 0.000 2.740 77 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 77 V C 1.334 177.408 176.094 -0.034 0.000 1.054 77 V CA 0.045 62.262 62.300 -0.139 0.000 1.106 77 V CB 1.404 33.174 31.823 -0.088 0.000 0.957 77 V HN 1.071 nan 8.190 nan 0.000 0.486 78 S N 2.683 118.395 115.700 0.020 0.000 2.747 78 S HA 0.518 4.988 4.470 -0.000 0.000 0.300 78 S C -0.086 174.536 174.600 0.038 0.000 1.121 78 S CA -0.808 57.409 58.200 0.028 0.000 0.995 78 S CB 1.320 64.546 63.200 0.043 0.000 1.113 78 S HN 0.612 nan 8.310 nan 0.000 0.547 79 S N 3.008 118.726 115.700 0.031 0.000 2.525 79 S HA 0.261 4.731 4.470 -0.000 0.000 0.285 79 S C -2.164 172.461 174.600 0.040 0.000 1.283 79 S CA -0.531 57.689 58.200 0.032 0.000 1.072 79 S CB -0.538 62.676 63.200 0.023 0.000 0.867 79 S HN 0.528 nan 8.310 nan 0.000 0.492 80 P HA 0.230 nan 4.420 nan 0.000 0.268 80 P C -0.668 176.660 177.300 0.045 0.000 1.208 80 P CA -0.306 62.832 63.100 0.062 0.000 0.777 80 P CB 0.486 32.237 31.700 0.085 0.000 0.875 81 V N 1.341 121.271 119.914 0.027 0.000 2.960 81 V HA 0.642 4.762 4.120 -0.000 0.000 0.315 81 V C -0.309 175.701 176.094 -0.140 0.000 1.087 81 V CA -0.239 62.040 62.300 -0.034 0.000 0.982 81 V CB 2.201 34.006 31.823 -0.029 0.000 1.039 81 V HN 0.591 nan 8.190 nan 0.000 0.437 82 S N 1.221 116.791 115.700 -0.217 0.000 2.536 82 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 82 S C -0.334 174.123 174.600 -0.239 0.000 1.134 82 S CA -0.263 57.672 58.200 -0.440 0.000 0.897 82 S CB 1.827 64.740 63.200 -0.478 0.000 1.094 82 S HN 1.061 nan 8.310 nan 0.000 0.473 83 T N 1.753 116.177 114.554 -0.217 0.000 2.788 83 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 83 T C 0.609 175.255 174.700 -0.091 0.000 1.007 83 T CA -0.574 61.455 62.100 -0.118 0.000 1.005 83 T CB 0.242 69.058 68.868 -0.087 0.000 1.012 83 T HN 0.543 nan 8.240 nan 0.000 0.530 84 M N 1.292 120.858 119.600 -0.056 0.000 3.076 84 M HA 0.303 4.783 4.480 -0.000 0.000 0.296 84 M C -0.232 176.053 176.300 -0.025 0.000 1.185 84 M CA -0.183 55.094 55.300 -0.039 0.000 0.932 84 M CB -0.559 32.023 32.600 -0.031 0.000 1.288 84 M HN 0.751 nan 8.290 nan 0.000 0.536 85 M N 1.196 120.782 119.600 -0.023 0.000 2.359 85 M HA 0.664 5.144 4.480 -0.000 0.000 0.322 85 M C -0.500 175.798 176.300 -0.004 0.000 1.166 85 M CA -0.155 55.138 55.300 -0.012 0.000 1.067 85 M CB 1.514 34.108 32.600 -0.011 0.000 1.523 85 M HN 0.331 nan 8.290 nan 0.000 0.467 86 A N 3.390 126.210 122.820 0.000 0.000 2.260 86 A HA 0.580 4.900 4.320 -0.000 0.000 0.314 86 A C -0.753 176.836 177.584 0.008 0.000 1.257 86 A CA -0.746 51.294 52.037 0.005 0.000 0.871 86 A CB 0.032 19.034 19.000 0.003 0.000 1.166 86 A HN 0.968 nan 8.150 nan 0.000 0.522 87 c N 2.543 121.151 118.600 0.013 0.000 2.362 87 c HA 0.586 5.156 4.570 -0.000 0.000 0.363 87 c C -1.788 172.310 174.090 0.012 0.000 1.220 87 c CA -0.741 55.597 56.329 0.015 0.000 2.379 87 c CB 0.150 42.674 42.510 0.023 0.000 2.351 87 c HN 0.777 nan 8.230 nan 0.000 0.582 88 P HA 0.155 nan 4.420 nan 0.000 0.268 88 P C -0.377 176.930 177.300 0.010 0.000 1.204 88 P CA 0.206 63.311 63.100 0.009 0.000 0.768 88 P CB 0.333 32.037 31.700 0.008 0.000 0.842 89 D N 1.295 121.700 120.400 0.009 0.000 2.372 89 D HA 0.429 5.069 4.640 -0.000 0.000 0.243 89 D C 0.387 176.692 176.300 0.008 0.000 1.121 89 D CA -0.282 53.723 54.000 0.009 0.000 0.898 89 D CB 1.360 42.164 40.800 0.008 0.000 1.202 89 D HN 0.509 nan 8.370 nan 0.000 0.428 90 G N 0.695 109.500 108.800 0.009 0.000 2.336 90 G HA2 0.148 4.108 3.960 -0.000 0.000 0.286 90 G HA3 0.148 4.108 3.960 -0.000 0.000 0.286 90 G C -1.311 173.594 174.900 0.008 0.000 1.269 90 G CA -0.981 44.123 45.100 0.008 0.000 0.873 90 G HN 0.449 nan 8.290 nan 0.000 0.494 91 K N 0.634 121.038 120.400 0.006 0.000 2.185 91 K HA 0.376 4.696 4.320 -0.000 0.000 0.271 91 K C 0.122 176.725 176.600 0.005 0.000 1.013 91 K CA -0.281 56.009 56.287 0.005 0.000 0.943 91 K CB 1.151 33.653 32.500 0.003 0.000 0.998 91 K HN 0.328 nan 8.250 nan 0.000 0.468 92 K N 1.618 122.020 120.400 0.003 0.000 2.202 92 K HA 0.121 4.441 4.320 -0.000 0.000 0.264 92 K C 0.224 176.819 176.600 -0.009 0.000 1.010 92 K CA -0.136 56.149 56.287 -0.003 0.000 0.940 92 K CB 0.852 33.348 32.500 -0.007 0.000 0.983 92 K HN 0.656 nan 8.250 nan 0.000 0.475 93 E N 0.885 121.075 120.200 -0.017 0.000 2.212 93 E HA 0.452 4.802 4.350 -0.000 0.000 0.270 93 E C -0.499 176.086 176.600 -0.026 0.000 0.956 93 E CA -0.935 55.456 56.400 -0.015 0.000 0.825 93 E CB 0.877 30.570 29.700 -0.010 0.000 1.167 93 E HN 0.555 nan 8.360 nan 0.000 0.400 94 K N 0.010 120.402 120.400 -0.014 0.000 2.205 94 K HA 0.757 5.077 4.320 -0.000 0.000 0.279 94 K C 0.162 176.762 176.600 -0.001 0.000 1.027 94 K CA 0.083 56.363 56.287 -0.012 0.000 0.932 94 K CB 0.439 32.941 32.500 0.003 0.000 1.032 94 K HN 1.357 nan 8.250 nan 0.000 0.466 95 K N 1.132 121.531 120.400 -0.002 0.000 2.532 95 K HA 0.730 5.050 4.320 -0.000 0.000 0.265 95 K C -1.390 175.257 176.600 0.079 0.000 0.948 95 K CA -0.656 55.650 56.287 0.031 0.000 0.842 95 K CB 1.480 33.972 32.500 -0.012 0.000 1.392 95 K HN 1.102 nan 8.250 nan 0.000 0.436 96 F N 2.494 122.428 119.950 -0.026 0.000 2.375 96 F HA 0.514 5.041 4.527 -0.000 0.000 0.362 96 F C -0.337 175.460 175.800 -0.006 0.000 1.129 96 F CA -0.990 57.000 58.000 -0.017 0.000 1.154 96 F CB 0.676 39.665 39.000 -0.018 0.000 1.205 96 F HN 0.207 nan 8.300 nan 0.000 0.513 97 V N 6.090 125.721 119.914 -0.471 0.000 2.385 97 V HA 0.194 4.314 4.120 -0.000 0.000 0.269 97 V C 0.439 176.153 176.094 -0.635 0.000 1.043 97 V CA -0.540 61.522 62.300 -0.397 0.000 0.906 97 V CB 0.896 32.615 31.823 -0.174 0.000 0.995 97 V HN 0.789 nan 8.190 nan 0.000 0.467 98 T N 4.702 118.954 114.554 -0.503 0.000 2.919 98 T HA 0.441 4.791 4.350 -0.000 0.000 0.302 98 T C 0.451 175.067 174.700 -0.139 0.000 1.031 98 T CA 0.009 61.901 62.100 -0.347 0.000 1.127 98 T CB 1.062 69.854 68.868 -0.127 0.000 0.952 98 T HN 0.910 nan 8.240 nan 0.000 0.540 99 A N 2.631 125.390 122.820 -0.102 0.000 2.331 99 A HA 0.461 4.781 4.320 -0.000 0.000 0.283 99 A C -0.533 177.103 177.584 0.087 0.000 1.142 99 A CA -0.615 51.443 52.037 0.035 0.000 0.812 99 A CB 0.005 19.053 19.000 0.082 0.000 1.074 99 A HN 0.841 nan 8.150 nan 0.000 0.497 100 Y N 3.229 123.551 120.300 0.036 0.000 2.480 100 Y HA 0.360 4.910 4.550 -0.000 0.000 0.341 100 Y C 0.228 176.171 175.900 0.071 0.000 1.031 100 Y CA -0.430 57.692 58.100 0.037 0.000 1.295 100 Y CB 0.414 38.892 38.460 0.030 0.000 1.162 100 Y HN 0.516 nan 8.280 nan 0.000 0.523 101 L N 6.744 127.693 121.223 -0.457 0.000 2.628 101 L HA 0.306 4.646 4.340 -0.000 0.000 0.229 101 L C 1.422 177.972 176.870 -0.533 0.000 1.137 101 L CA 0.253 54.886 54.840 -0.346 0.000 0.909 101 L CB -0.828 41.145 42.059 -0.142 0.000 1.137 101 L HN 1.084 nan 8.230 nan 0.000 0.470 102 G N 1.035 109.154 108.800 -1.135 0.000 2.528 102 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.262 102 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.262 102 G C 0.462 175.203 174.900 -0.266 0.000 1.200 102 G CA 0.269 45.010 45.100 -0.598 0.000 0.951 102 G HN 0.292 nan 8.290 nan 0.000 0.566 103 D N 0.622 120.951 120.400 -0.118 0.000 2.363 103 D HA 0.625 5.265 4.640 -0.000 0.000 0.226 103 D C 1.395 177.650 176.300 -0.075 0.000 1.020 103 D CA 1.916 55.873 54.000 -0.072 0.000 0.892 103 D CB -0.136 40.645 40.800 -0.033 0.000 0.900 103 D HN 1.674 nan 8.370 nan 0.000 0.531 104 A N -1.937 120.831 122.820 -0.086 0.000 2.271 104 A HA 0.684 5.004 4.320 -0.000 0.000 0.288 104 A C 1.856 179.392 177.584 -0.080 0.000 1.094 104 A CA 0.479 52.485 52.037 -0.051 0.000 0.828 104 A CB 0.870 19.863 19.000 -0.011 0.000 1.091 104 A HN 1.367 nan 8.150 nan 0.000 0.493 105 G N -0.830 107.922 108.800 -0.081 0.000 2.253 105 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.209 105 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.209 105 G C 0.103 174.935 174.900 -0.114 0.000 0.997 105 G CA 0.124 45.156 45.100 -0.113 0.000 0.640 105 G HN 0.547 nan 8.290 nan 0.000 0.496 106 M N 2.074 121.610 119.600 -0.107 0.000 2.069 106 M HA 0.544 5.024 4.480 -0.000 0.000 0.349 106 M C 0.294 176.556 176.300 -0.064 0.000 1.194 106 M CA 0.011 55.248 55.300 -0.105 0.000 1.081 106 M CB 0.488 32.994 32.600 -0.156 0.000 1.500 106 M HN 0.216 nan 8.290 nan 0.000 0.438 107 L N 3.150 124.340 121.223 -0.056 0.000 2.331 107 L HA 0.656 4.996 4.340 -0.000 0.000 0.268 107 L C 0.640 177.528 176.870 0.030 0.000 1.015 107 L CA -1.273 53.550 54.840 -0.029 0.000 0.807 107 L CB 1.063 43.056 42.059 -0.109 0.000 1.293 107 L HN 0.633 nan 8.230 nan 0.000 0.451 108 R N -0.090 120.446 120.500 0.060 0.000 2.490 108 R HA 0.212 4.552 4.340 -0.000 0.000 0.278 108 R C -1.115 175.251 176.300 0.110 0.000 1.069 108 R CA -0.505 55.654 56.100 0.097 0.000 1.080 108 R CB 0.505 30.861 30.300 0.093 0.000 1.030 108 R HN 0.495 nan 8.270 nan 0.000 0.491 109 Y N 2.702 123.021 120.300 0.031 0.000 2.436 109 Y HA 0.148 4.698 4.550 -0.000 0.000 0.343 109 Y C -0.797 175.115 175.900 0.020 0.000 1.008 109 Y CA -0.116 58.000 58.100 0.027 0.000 1.241 109 Y CB 0.610 39.095 38.460 0.042 0.000 1.153 109 Y HN 0.764 nan 8.280 nan 0.000 0.521 110 N N 2.977 121.661 118.700 -0.027 0.000 2.607 110 N HA 0.071 4.811 4.740 -0.000 0.000 0.271 110 N C -0.051 175.412 175.510 -0.078 0.000 1.142 110 N CA 0.041 53.107 53.050 0.027 0.000 0.810 110 N CB 0.981 39.478 38.487 0.017 0.000 1.306 110 N HN 0.542 nan 8.380 nan 0.000 0.536 111 S N 2.390 118.088 115.700 -0.004 0.000 2.547 111 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 111 S C 1.260 175.835 174.600 -0.041 0.000 0.980 111 S CA 0.593 58.765 58.200 -0.046 0.000 0.941 111 S CB -0.078 63.162 63.200 0.067 0.000 0.763 111 S HN 0.544 nan 8.310 nan 0.000 0.532 112 K N -0.313 120.072 120.400 -0.025 0.000 2.217 112 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 112 K C -0.290 176.258 176.600 -0.086 0.000 1.051 112 K CA 0.465 56.732 56.287 -0.034 0.000 0.952 112 K CB -0.079 32.415 32.500 -0.011 0.000 0.736 112 K HN 0.273 nan 8.250 nan 0.000 0.453 113 L N 0.297 121.448 121.223 -0.120 0.000 2.371 113 L HA 0.381 4.721 4.340 -0.000 0.000 0.262 113 L C -2.529 174.247 176.870 -0.156 0.000 1.006 113 L CA -2.663 52.076 54.840 -0.169 0.000 0.818 113 L CB 1.963 43.886 42.059 -0.227 0.000 1.354 113 L HN -0.133 nan 8.230 nan 0.000 0.415 114 P HA 0.323 nan 4.420 nan 0.000 0.277 114 P C -0.700 176.478 177.300 -0.204 0.000 1.240 114 P CA -0.315 62.657 63.100 -0.214 0.000 0.798 114 P CB 1.076 32.624 31.700 -0.254 0.000 0.979 115 I N 1.710 122.147 120.570 -0.222 0.000 2.352 115 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 115 I C 0.089 176.101 176.117 -0.174 0.000 1.036 115 I CA -0.604 60.607 61.300 -0.148 0.000 1.336 115 I CB 1.088 38.949 38.000 -0.232 0.000 1.407 115 I HN -0.003 nan 8.210 nan 0.000 0.497 116 V N 7.741 127.607 119.914 -0.081 0.000 2.378 116 V HA 0.389 4.509 4.120 -0.000 0.000 0.288 116 V C -0.096 176.009 176.094 0.018 0.000 1.016 116 V CA -0.621 61.561 62.300 -0.196 0.000 0.840 116 V CB 1.795 33.375 31.823 -0.405 0.000 0.994 116 V HN 0.385 nan 8.190 nan 0.000 0.431 117 V N 5.430 125.279 119.914 -0.109 0.000 2.540 117 V HA 0.501 4.621 4.120 -0.000 0.000 0.302 117 V C -1.059 174.988 176.094 -0.079 0.000 1.035 117 V CA -0.844 61.493 62.300 0.063 0.000 0.873 117 V CB 1.760 33.599 31.823 0.027 0.000 0.992 117 V HN 0.721 nan 8.190 nan 0.000 0.428 118 Y N 2.658 123.058 120.300 0.168 0.000 2.330 118 Y HA 0.662 5.212 4.550 -0.000 0.000 0.336 118 Y C 0.818 176.822 175.900 0.173 0.000 1.036 118 Y CA -0.430 57.749 58.100 0.132 0.000 1.125 118 Y CB 2.044 40.580 38.460 0.127 0.000 1.194 118 Y HN 0.783 nan 8.280 nan 0.000 0.469 119 T N 0.534 115.248 114.554 0.267 0.000 2.864 119 T HA 0.577 4.927 4.350 -0.000 0.000 0.289 119 T C -3.118 171.713 174.700 0.218 0.000 1.082 119 T CA -2.925 59.351 62.100 0.294 0.000 1.009 119 T CB 1.998 71.025 68.868 0.266 0.000 1.234 119 T HN 0.127 nan 8.240 nan 0.000 0.526 120 P HA 0.093 nan 4.420 nan 0.000 0.265 120 P C 0.287 177.663 177.300 0.127 0.000 1.187 120 P CA 0.194 63.379 63.100 0.142 0.000 0.766 120 P CB 0.435 32.214 31.700 0.131 0.000 0.820 121 D N 1.668 122.123 120.400 0.092 0.000 2.309 121 D HA -0.185 4.455 4.640 -0.000 0.000 0.212 121 D C 0.876 177.220 176.300 0.073 0.000 0.968 121 D CA 1.142 55.186 54.000 0.073 0.000 0.882 121 D CB -0.979 39.854 40.800 0.055 0.000 0.918 121 D HN 0.344 nan 8.370 nan 0.000 0.503 122 N N 0.815 119.566 118.700 0.085 0.000 2.268 122 N HA -0.025 4.715 4.740 -0.000 0.000 0.204 122 N C 0.072 175.650 175.510 0.113 0.000 1.124 122 N CA -0.113 52.988 53.050 0.085 0.000 0.838 122 N CB 0.124 38.655 38.487 0.073 0.000 0.994 122 N HN 0.267 nan 8.380 nan 0.000 0.489 123 V N -2.638 117.360 119.914 0.140 0.000 2.919 123 V HA 0.665 4.785 4.120 -0.000 0.000 0.316 123 V C -1.037 175.135 176.094 0.129 0.000 1.077 123 V CA -0.911 61.484 62.300 0.157 0.000 0.977 123 V CB 2.068 34.022 31.823 0.218 0.000 1.039 123 V HN -0.107 nan 8.190 nan 0.000 0.441 124 D N 1.407 121.904 120.400 0.160 0.000 2.419 124 D HA 0.673 5.313 4.640 -0.000 0.000 0.234 124 D C -1.056 175.308 176.300 0.107 0.000 1.014 124 D CA -0.235 53.832 54.000 0.111 0.000 0.919 124 D CB 2.373 43.222 40.800 0.082 0.000 1.366 124 D HN 0.559 nan 8.370 nan 0.000 0.490 125 V N 1.842 121.773 119.914 0.028 0.000 2.378 125 V HA 0.358 4.478 4.120 -0.000 0.000 0.288 125 V C 0.169 176.280 176.094 0.028 0.000 1.016 125 V CA -0.584 61.727 62.300 0.019 0.000 0.840 125 V CB 1.477 33.286 31.823 -0.023 0.000 0.994 125 V HN 0.313 nan 8.190 nan 0.000 0.431 126 K N 3.853 124.287 120.400 0.056 0.000 2.316 126 K HA 0.839 5.159 4.320 -0.000 0.000 0.234 126 K C -1.466 175.249 176.600 0.193 0.000 1.054 126 K CA -0.862 55.449 56.287 0.040 0.000 0.879 126 K CB 2.670 35.086 32.500 -0.140 0.000 1.252 126 K HN 0.685 nan 8.250 nan 0.000 0.471 127 Y N -1.989 118.290 120.300 -0.035 0.000 2.656 127 Y HA 0.584 5.134 4.550 -0.000 0.000 0.334 127 Y C -1.457 174.456 175.900 0.022 0.000 1.179 127 Y CA -1.291 56.808 58.100 -0.002 0.000 1.050 127 Y CB 1.379 39.822 38.460 -0.030 0.000 1.308 127 Y HN 0.483 nan 8.280 nan 0.000 0.456 128 R N 1.730 122.326 120.500 0.159 0.000 2.673 128 R HA 0.782 5.122 4.340 -0.000 0.000 0.281 128 R C -2.065 174.358 176.300 0.204 0.000 0.991 128 R CA -0.893 55.245 56.100 0.063 0.000 0.896 128 R CB 2.495 32.837 30.300 0.070 0.000 1.201 128 R HN 0.755 nan 8.270 nan 0.000 0.457 129 V N 3.476 123.460 119.914 0.117 0.000 2.644 129 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 129 V C -0.778 175.345 176.094 0.049 0.000 1.053 129 V CA -0.356 62.076 62.300 0.219 0.000 0.987 129 V CB 1.299 33.256 31.823 0.223 0.000 1.006 129 V HN 0.669 nan 8.190 nan 0.000 0.472 130 W N 3.011 124.354 121.300 0.073 0.000 2.666 130 W HA 0.602 5.262 4.660 -0.000 0.000 0.334 130 W C 0.061 176.589 176.519 0.015 0.000 1.051 130 W CA -0.678 56.689 57.345 0.037 0.000 1.224 130 W CB 1.352 30.835 29.460 0.039 0.000 1.405 130 W HN 0.196 nan 8.180 nan 0.000 0.513 131 K N 2.148 122.640 120.400 0.153 0.000 2.292 131 K HA 0.707 5.027 4.320 -0.000 0.000 0.257 131 K C -0.540 176.119 176.600 0.099 0.000 0.940 131 K CA -0.586 55.744 56.287 0.072 0.000 0.811 131 K CB 1.661 34.160 32.500 -0.002 0.000 1.120 131 K HN 0.578 nan 8.250 nan 0.000 0.428 132 A N 3.679 126.543 122.820 0.074 0.000 2.354 132 A HA 0.262 4.582 4.320 -0.000 0.000 0.269 132 A C 0.111 177.721 177.584 0.043 0.000 1.109 132 A CA -0.298 51.780 52.037 0.069 0.000 0.800 132 A CB 0.269 19.299 19.000 0.050 0.000 1.045 132 A HN 0.634 nan 8.150 nan 0.000 0.489 133 E N 0.876 121.103 120.200 0.046 0.000 2.390 133 E HA 0.325 4.675 4.350 -0.000 0.000 0.261 133 E C 1.404 178.018 176.600 0.023 0.000 1.076 133 E CA 0.714 57.133 56.400 0.030 0.000 0.905 133 E CB 0.778 30.498 29.700 0.033 0.000 0.984 133 E HN 0.817 nan 8.360 nan 0.000 0.427 134 E N 2.780 122.989 120.200 0.015 0.000 2.318 134 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 134 E C 0.791 177.399 176.600 0.012 0.000 0.998 134 E CA 0.553 56.960 56.400 0.012 0.000 0.859 134 E CB 0.164 29.868 29.700 0.007 0.000 0.812 134 E HN 0.054 nan 8.360 nan 0.000 0.492 135 K N 0.936 121.344 120.400 0.013 0.000 2.285 135 K HA 0.354 4.674 4.320 -0.000 0.000 0.286 135 K C -0.899 175.710 176.600 0.015 0.000 1.072 135 K CA -0.347 55.947 56.287 0.013 0.000 0.913 135 K CB 0.154 32.661 32.500 0.012 0.000 1.067 135 K HN 0.265 nan 8.250 nan 0.000 0.479 136 I N 3.135 123.713 120.570 0.013 0.000 2.440 136 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 136 I C 0.578 176.702 176.117 0.012 0.000 0.995 136 I CA -0.276 61.032 61.300 0.014 0.000 1.306 136 I CB 1.307 39.315 38.000 0.013 0.000 1.407 136 I HN 0.561 nan 8.210 nan 0.000 0.501 137 D N 3.707 124.114 120.400 0.012 0.000 2.614 137 D HA 0.413 5.053 4.640 -0.000 0.000 0.264 137 D C -1.214 175.092 176.300 0.010 0.000 1.092 137 D CA -0.656 53.350 54.000 0.011 0.000 1.071 137 D CB 1.955 42.762 40.800 0.012 0.000 1.443 137 D HN 0.396 nan 8.370 nan 0.000 0.528 138 N N -0.849 117.856 118.700 0.009 0.000 2.370 138 N HA 0.647 5.387 4.740 -0.000 0.000 0.303 138 N C -0.840 174.675 175.510 0.008 0.000 1.103 138 N CA -0.525 52.530 53.050 0.008 0.000 0.848 138 N CB 1.833 40.324 38.487 0.007 0.000 1.235 138 N HN 0.382 nan 8.380 nan 0.000 0.496 139 A N 0.902 123.726 122.820 0.007 0.000 2.304 139 A HA 0.550 4.870 4.320 -0.000 0.000 0.271 139 A C -0.424 177.164 177.584 0.006 0.000 1.091 139 A CA -0.407 51.634 52.037 0.007 0.000 0.812 139 A CB 0.481 19.485 19.000 0.007 0.000 1.056 139 A HN 0.439 nan 8.150 nan 0.000 0.489 140 V N 1.338 121.256 119.914 0.006 0.000 2.547 140 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 140 V C 0.184 176.281 176.094 0.005 0.000 1.040 140 V CA -0.581 61.722 62.300 0.005 0.000 0.913 140 V CB 1.584 33.410 31.823 0.005 0.000 0.992 140 V HN 0.790 nan 8.190 nan 0.000 0.449 141 V N 6.929 126.846 119.914 0.004 0.000 2.432 141 V HA 0.626 4.746 4.120 -0.000 0.000 0.271 141 V C 0.025 176.121 176.094 0.004 0.000 1.046 141 V CA 0.223 62.526 62.300 0.004 0.000 0.945 141 V CB 0.448 32.273 31.823 0.004 0.000 0.992 141 V HN 0.987 nan 8.190 nan 0.000 0.471 142 R N 0.000 120.502 120.500 0.004 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.102 56.100 0.004 0.000 0.921 142 R CB 0.000 30.302 30.300 0.004 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535