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 1q9o_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQFPSS LAVSAGEKVT MScKSSQSLK SYLAWYQQKP GQFPKLLIYW DATA SEQUENCE AATRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.323 176.300 0.039 0.000 2.045 1 D CA 0.000 54.017 54.000 0.029 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 I N 0.649 121.244 120.570 0.041 0.000 2.418 2 I HA 0.349 4.520 4.170 0.000 0.000 0.287 2 I C 0.170 176.312 176.117 0.040 0.000 1.008 2 I CA -1.411 59.917 61.300 0.047 0.000 1.104 2 I CB 2.338 40.373 38.000 0.060 0.000 1.264 2 I HN -0.029 nan 8.210 nan 0.000 0.438 3 V N 7.818 127.759 119.914 0.045 0.000 2.546 3 V HA 0.442 4.562 4.120 0.000 0.000 0.284 3 V C -0.055 176.073 176.094 0.056 0.000 1.050 3 V CA -0.223 62.107 62.300 0.050 0.000 0.981 3 V CB 1.320 33.174 31.823 0.052 0.000 0.990 3 V HN 0.583 nan 8.190 nan 0.000 0.474 4 M N 5.643 125.280 119.600 0.061 0.000 2.227 4 M HA 0.490 4.970 4.480 0.000 0.000 0.335 4 M C -0.384 175.972 176.300 0.092 0.000 1.053 4 M CA -0.046 55.292 55.300 0.064 0.000 0.973 4 M CB 1.188 33.811 32.600 0.039 0.000 1.623 4 M HN 0.638 nan 8.290 nan 0.000 0.434 5 S N 3.142 118.906 115.700 0.107 0.000 2.502 5 S HA 0.605 5.075 4.470 0.000 0.000 0.304 5 S C -0.492 174.210 174.600 0.170 0.000 1.097 5 S CA -0.865 57.415 58.200 0.133 0.000 1.045 5 S CB 2.124 65.399 63.200 0.125 0.000 1.019 5 S HN 0.566 nan 8.310 nan 0.000 0.481 6 Q N 1.420 121.334 119.800 0.189 0.000 2.309 6 Q HA 0.653 4.993 4.340 0.000 0.000 0.264 6 Q C -1.626 174.543 176.000 0.283 0.000 1.008 6 Q CA -0.597 55.346 55.803 0.232 0.000 0.853 6 Q CB 2.280 31.138 28.738 0.200 0.000 1.314 6 Q HN 0.658 nan 8.270 nan 0.000 0.448 7 F N 3.570 123.600 119.950 0.133 0.000 2.581 7 F HA 0.526 5.054 4.527 0.000 0.000 0.311 7 F C -2.588 173.270 175.800 0.097 0.000 1.113 7 F CA -1.948 56.111 58.000 0.099 0.000 0.935 7 F CB 1.899 40.948 39.000 0.083 0.000 1.232 7 F HN 0.368 nan 8.300 nan 0.000 0.445 8 P HA 0.268 nan 4.420 nan 0.000 0.281 8 P C -0.316 176.761 177.300 -0.372 0.000 1.281 8 P CA -0.332 62.151 63.100 -1.030 0.000 0.811 8 P CB 1.702 32.825 31.700 -0.961 0.000 1.154 9 S N -0.806 114.709 115.700 -0.309 0.000 2.402 9 S HA -0.012 4.458 4.470 0.000 0.000 0.229 9 S C 1.075 175.619 174.600 -0.092 0.000 1.021 9 S CA 1.071 59.197 58.200 -0.123 0.000 0.974 9 S CB -0.420 62.733 63.200 -0.079 0.000 0.800 9 S HN 0.768 nan 8.310 nan 0.000 0.484 10 S N -0.274 115.355 115.700 -0.119 0.000 2.556 10 S HA 0.750 5.220 4.470 0.000 0.000 0.271 10 S C -1.257 173.303 174.600 -0.068 0.000 1.135 10 S CA -1.037 57.126 58.200 -0.062 0.000 0.858 10 S CB 1.543 64.721 63.200 -0.037 0.000 1.114 10 S HN 0.150 nan 8.310 nan 0.000 0.468 11 L N 1.184 122.393 121.223 -0.023 0.000 2.401 11 L HA 0.866 5.206 4.340 0.000 0.000 0.266 11 L C -0.553 176.326 176.870 0.014 0.000 0.991 11 L CA -1.006 53.824 54.840 -0.016 0.000 0.818 11 L CB 2.320 44.370 42.059 -0.016 0.000 1.321 11 L HN 1.000 nan 8.230 nan 0.000 0.413 12 A N 3.092 125.922 122.820 0.018 0.000 2.323 12 A HA 0.786 5.106 4.320 0.000 0.000 0.305 12 A C -0.739 176.863 177.584 0.029 0.000 1.275 12 A CA -0.526 51.537 52.037 0.043 0.000 0.804 12 A CB 1.078 20.113 19.000 0.058 0.000 1.152 12 A HN 0.504 nan 8.150 nan 0.000 0.487 13 V N -0.183 119.743 119.914 0.021 0.000 3.040 13 V HA 0.892 5.012 4.120 0.000 0.000 0.312 13 V C -0.076 176.012 176.094 -0.011 0.000 1.115 13 V CA -0.681 61.618 62.300 -0.000 0.000 0.998 13 V CB 1.689 33.501 31.823 -0.020 0.000 1.042 13 V HN 0.629 nan 8.190 nan 0.000 0.433 14 S N 1.246 116.934 115.700 -0.021 0.000 2.593 14 S HA 0.818 5.288 4.470 0.000 0.000 0.297 14 S C 0.384 174.956 174.600 -0.046 0.000 1.112 14 S CA -0.068 58.111 58.200 -0.034 0.000 1.043 14 S CB 1.576 64.761 63.200 -0.025 0.000 1.054 14 S HN 1.649 nan 8.310 nan 0.000 0.516 15 A N 0.811 123.598 122.820 -0.054 0.000 2.584 15 A HA 0.448 4.769 4.320 0.000 0.000 0.239 15 A C 1.508 179.060 177.584 -0.054 0.000 1.043 15 A CA 0.625 52.628 52.037 -0.057 0.000 0.756 15 A CB -1.178 17.788 19.000 -0.057 0.000 0.963 15 A HN 1.865 nan 8.150 nan 0.000 0.511 16 G N 1.599 110.361 108.800 -0.063 0.000 2.217 16 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 16 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 16 G C 0.076 174.938 174.900 -0.064 0.000 0.990 16 G CA 0.474 45.537 45.100 -0.062 0.000 0.627 16 G HN 0.902 nan 8.290 nan 0.000 0.522 17 E N 0.556 120.718 120.200 -0.064 0.000 2.373 17 E HA 0.422 4.772 4.350 0.000 0.000 0.263 17 E C 0.285 176.836 176.600 -0.083 0.000 1.073 17 E CA -0.389 55.974 56.400 -0.062 0.000 0.894 17 E CB 0.897 30.568 29.700 -0.049 0.000 1.008 17 E HN 0.287 nan 8.360 nan 0.000 0.420 18 K N 2.272 122.625 120.400 -0.077 0.000 2.285 18 K HA 0.231 4.551 4.320 0.000 0.000 0.286 18 K C -1.236 175.309 176.600 -0.093 0.000 1.072 18 K CA -0.331 55.899 56.287 -0.094 0.000 0.913 18 K CB 0.538 32.992 32.500 -0.077 0.000 1.067 18 K HN 0.203 nan 8.250 nan 0.000 0.479 19 V N 3.526 123.366 119.914 -0.124 0.000 2.581 19 V HA 0.415 4.536 4.120 0.000 0.000 0.303 19 V C -0.123 175.890 176.094 -0.136 0.000 1.041 19 V CA -0.811 61.417 62.300 -0.119 0.000 0.907 19 V CB 1.676 33.418 31.823 -0.135 0.000 0.994 19 V HN 0.983 nan 8.190 nan 0.000 0.442 20 T N 2.001 116.496 114.554 -0.099 0.000 2.893 20 T HA 0.846 5.196 4.350 0.000 0.000 0.291 20 T C -0.822 173.841 174.700 -0.062 0.000 1.028 20 T CA -0.755 61.288 62.100 -0.095 0.000 0.995 20 T CB 1.832 70.673 68.868 -0.046 0.000 1.051 20 T HN 0.451 nan 8.240 nan 0.000 0.470 21 M N 2.179 121.733 119.600 -0.077 0.000 2.457 21 M HA 0.536 5.016 4.480 0.000 0.000 0.300 21 M C -0.362 176.037 176.300 0.165 0.000 1.141 21 M CA -0.797 54.515 55.300 0.021 0.000 0.901 21 M CB 2.692 35.261 32.600 -0.053 0.000 1.687 21 M HN 0.779 nan 8.290 nan 0.000 0.449 22 S N 1.190 117.067 115.700 0.294 0.000 2.509 22 S HA 0.705 5.175 4.470 0.000 0.000 0.297 22 S C -1.394 173.479 174.600 0.455 0.000 1.118 22 S CA -0.532 57.889 58.200 0.369 0.000 1.074 22 S CB 1.403 64.784 63.200 0.301 0.000 1.038 22 S HN 0.892 nan 8.310 nan 0.000 0.498 23 c N 5.455 124.332 118.600 0.461 0.000 2.516 23 c HA 0.702 5.272 4.570 0.000 0.000 0.338 23 c C -1.269 173.014 174.090 0.321 0.000 1.132 23 c CA -0.589 55.932 56.329 0.321 0.000 1.310 23 c CB -0.041 42.531 42.510 0.102 0.000 1.898 23 c HN 1.004 nan 8.230 nan 0.000 0.452 24 K N 3.816 124.353 120.400 0.229 0.000 2.324 24 K HA 0.673 4.993 4.320 0.000 0.000 0.253 24 K C -0.509 176.191 176.600 0.166 0.000 0.932 24 K CA -0.193 56.218 56.287 0.208 0.000 0.799 24 K CB 2.178 34.757 32.500 0.132 0.000 1.154 24 K HN 0.783 nan 8.250 nan 0.000 0.425 25 S N -0.359 115.451 115.700 0.184 0.000 2.501 25 S HA 0.147 4.617 4.470 0.000 0.000 0.301 25 S C 0.979 175.632 174.600 0.089 0.000 1.096 25 S CA -0.686 57.588 58.200 0.123 0.000 1.063 25 S CB 1.659 64.939 63.200 0.133 0.000 1.042 25 S HN 0.638 nan 8.310 nan 0.000 0.494 26 S N 1.614 117.353 115.700 0.065 0.000 2.447 26 S HA -0.020 4.450 4.470 0.000 0.000 0.233 26 S C 0.438 175.062 174.600 0.040 0.000 1.006 26 S CA 0.273 58.502 58.200 0.049 0.000 0.957 26 S CB -0.653 62.574 63.200 0.045 0.000 0.773 26 S HN 0.855 nan 8.310 nan 0.000 0.507 27 Q N 0.439 120.263 119.800 0.040 0.000 2.421 27 Q HA 0.536 4.876 4.340 0.000 0.000 0.280 27 Q C -1.174 174.819 176.000 -0.011 0.000 1.085 27 Q CA -0.651 55.163 55.803 0.018 0.000 0.807 27 Q CB 1.840 30.597 28.738 0.031 0.000 1.405 27 Q HN 0.143 nan 8.270 nan 0.000 0.419 28 S N 1.182 116.848 115.700 -0.057 0.000 2.549 28 S HA 0.202 4.672 4.470 0.000 0.000 0.286 28 S C 0.238 174.644 174.600 -0.324 0.000 1.314 28 S CA 0.000 58.139 58.200 -0.102 0.000 1.062 28 S CB 0.130 63.269 63.200 -0.102 0.000 0.865 28 S HN 0.519 nan 8.310 nan 0.000 0.498 29 L N 3.801 124.911 121.223 -0.188 0.000 2.617 29 L HA 0.449 4.790 4.340 0.000 0.000 0.193 29 L C 0.736 177.498 176.870 -0.179 0.000 1.655 29 L CA -1.133 53.514 54.840 -0.321 0.000 3.079 29 L CB -0.647 41.422 42.059 0.017 0.000 2.896 29 L HN 0.585 nan 8.230 nan 0.000 0.876 30 K N 0.776 121.137 120.400 -0.065 0.000 2.463 30 K HA -0.154 4.166 4.320 0.000 0.000 0.248 30 K C -0.486 176.041 176.600 -0.122 0.000 1.085 30 K CA 0.326 56.474 56.287 -0.231 0.000 1.110 30 K CB -0.271 31.829 32.500 -0.666 0.000 0.702 30 K HN 0.318 nan 8.250 nan 0.000 0.420 31 S N 1.643 117.280 115.700 -0.105 0.000 2.429 31 S HA 0.237 4.707 4.470 0.000 0.000 0.302 31 S C -0.925 173.639 174.600 -0.059 0.000 1.115 31 S CA -0.650 57.603 58.200 0.089 0.000 1.095 31 S CB 0.310 63.709 63.200 0.331 0.000 0.987 31 S HN 0.326 nan 8.310 nan 0.000 0.474 32 Y N 3.322 123.719 120.300 0.160 0.000 2.667 32 Y HA 0.449 4.999 4.550 0.000 0.000 0.340 32 Y C -0.138 175.767 175.900 0.009 0.000 1.303 32 Y CA -0.469 57.748 58.100 0.195 0.000 1.769 32 Y CB -0.223 38.393 38.460 0.261 0.000 1.804 32 Y HN 0.448 nan 8.280 nan 0.000 0.451 33 L N 1.619 122.802 121.223 -0.066 0.000 2.410 33 L HA 0.952 5.292 4.340 0.000 0.000 0.270 33 L C -0.840 175.921 176.870 -0.182 0.000 0.983 33 L CA -0.549 54.106 54.840 -0.309 0.000 0.822 33 L CB 1.520 43.036 42.059 -0.905 0.000 1.285 33 L HN 0.311 nan 8.230 nan 0.000 0.409 34 A N 3.288 125.983 122.820 -0.210 0.000 2.386 34 A HA 0.848 5.168 4.320 0.000 0.000 0.308 34 A C -2.118 175.301 177.584 -0.275 0.000 1.128 34 A CA -0.487 51.469 52.037 -0.136 0.000 0.789 34 A CB 0.949 19.904 19.000 -0.074 0.000 1.325 34 A HN 0.722 nan 8.150 nan 0.000 0.437 35 W N -0.194 121.034 121.300 -0.119 0.000 2.656 35 W HA 0.660 5.320 4.660 0.000 0.000 0.327 35 W C -1.351 175.064 176.519 -0.174 0.000 1.041 35 W CA 0.085 57.434 57.345 0.006 0.000 1.229 35 W CB 1.586 31.076 29.460 0.050 0.000 1.397 35 W HN 0.595 nan 8.180 nan 0.000 0.479 36 Y N 1.295 121.862 120.300 0.446 0.000 2.485 36 Y HA 0.393 4.944 4.550 0.000 0.000 0.345 36 Y C -0.041 176.021 175.900 0.270 0.000 0.998 36 Y CA -1.355 56.936 58.100 0.319 0.000 1.059 36 Y CB 2.152 40.798 38.460 0.310 0.000 1.234 36 Y HN 0.295 nan 8.280 nan 0.000 0.461 37 Q N 2.761 122.692 119.800 0.219 0.000 2.322 37 Q HA 0.363 4.703 4.340 0.000 0.000 0.265 37 Q C -1.471 174.488 176.000 -0.067 0.000 0.985 37 Q CA -0.850 54.886 55.803 -0.112 0.000 0.849 37 Q CB 1.670 30.289 28.738 -0.198 0.000 1.274 37 Q HN 0.811 nan 8.270 nan 0.000 0.449 38 Q N 4.160 123.879 119.800 -0.134 0.000 2.394 38 Q HA 0.309 4.649 4.340 0.000 0.000 0.261 38 Q C -1.309 174.617 176.000 -0.123 0.000 1.023 38 Q CA -0.467 55.302 55.803 -0.057 0.000 0.720 38 Q CB 1.101 29.893 28.738 0.090 0.000 1.241 38 Q HN 0.498 nan 8.270 nan 0.000 0.483 39 K N 3.853 124.167 120.400 -0.143 0.000 2.237 39 K HA 0.277 4.597 4.320 0.000 0.000 0.270 39 K C -2.240 174.308 176.600 -0.088 0.000 1.015 39 K CA -1.644 54.570 56.287 -0.121 0.000 0.949 39 K CB 0.397 32.824 32.500 -0.121 0.000 0.976 39 K HN 0.478 nan 8.250 nan 0.000 0.472 40 P HA -0.153 nan 4.420 nan 0.000 0.260 40 P C 0.512 177.786 177.300 -0.044 0.000 1.172 40 P CA 0.946 64.024 63.100 -0.037 0.000 0.760 40 P CB 0.268 31.953 31.700 -0.026 0.000 0.773 41 G N 2.026 110.809 108.800 -0.028 0.000 2.168 41 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 41 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 41 G C 0.046 174.917 174.900 -0.048 0.000 0.977 41 G CA 0.085 45.169 45.100 -0.027 0.000 0.659 41 G HN 0.637 nan 8.290 nan 0.000 0.533 42 Q N -1.012 118.735 119.800 -0.087 0.000 2.378 42 Q HA 0.691 5.031 4.340 0.000 0.000 0.276 42 Q C 0.354 176.281 176.000 -0.122 0.000 1.083 42 Q CA -1.056 54.638 55.803 -0.180 0.000 0.856 42 Q CB 1.268 29.815 28.738 -0.317 0.000 1.383 42 Q HN 0.480 nan 8.270 nan 0.000 0.458 43 F N -1.258 118.676 119.950 -0.027 0.000 2.370 43 F HA 0.630 5.157 4.527 0.000 0.000 0.319 43 F C -2.268 173.518 175.800 -0.023 0.000 1.129 43 F CA -2.610 55.367 58.000 -0.038 0.000 1.109 43 F CB -0.559 38.419 39.000 -0.036 0.000 1.262 43 F HN 0.227 nan 8.300 nan 0.000 0.534 44 P HA 0.182 nan 4.420 nan 0.000 0.272 44 P C -1.400 176.099 177.300 0.331 0.000 1.223 44 P CA -0.481 62.733 63.100 0.190 0.000 0.784 44 P CB 0.720 32.459 31.700 0.065 0.000 0.923 45 K N 2.334 122.894 120.400 0.268 0.000 2.471 45 K HA 0.395 4.715 4.320 0.000 0.000 0.252 45 K C -1.084 175.655 176.600 0.232 0.000 0.938 45 K CA -0.998 55.434 56.287 0.242 0.000 0.796 45 K CB 1.013 33.562 32.500 0.080 0.000 1.161 45 K HN 0.253 nan 8.250 nan 0.000 0.425 46 L N 5.015 126.344 121.223 0.177 0.000 2.455 46 L HA 0.098 4.438 4.340 0.000 0.000 0.272 46 L C -0.265 176.541 176.870 -0.107 0.000 1.174 46 L CA 0.412 55.165 54.840 -0.145 0.000 0.869 46 L CB 0.595 42.589 42.059 -0.108 0.000 1.130 46 L HN 0.844 nan 8.230 nan 0.000 0.474 47 L N 5.694 126.826 121.223 -0.153 0.000 2.515 47 L HA 0.377 4.717 4.340 0.000 0.000 0.202 47 L C 0.089 176.939 176.870 -0.033 0.000 1.056 47 L CA 0.637 55.419 54.840 -0.098 0.000 0.847 47 L CB -0.000 41.974 42.059 -0.141 0.000 1.131 47 L HN 0.434 nan 8.230 nan 0.000 0.484 48 I N -0.900 119.679 120.570 0.016 0.000 2.769 48 I HA 0.330 4.500 4.170 0.000 0.000 0.298 48 I C -1.051 175.118 176.117 0.087 0.000 1.128 48 I CA -0.771 60.562 61.300 0.055 0.000 1.031 48 I CB 1.951 40.062 38.000 0.184 0.000 1.235 48 I HN 0.120 nan 8.210 nan 0.000 0.423 49 Y N 1.055 121.326 120.300 -0.048 0.000 2.644 49 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 49 Y C -0.819 175.101 175.900 0.032 0.000 1.119 49 Y CA -1.404 56.630 58.100 -0.110 0.000 1.060 49 Y CB 0.733 39.014 38.460 -0.299 0.000 1.294 49 Y HN 0.558 nan 8.280 nan 0.000 0.472 50 W N 1.391 122.741 121.300 0.084 0.000 5.538 50 W HA -0.261 4.399 4.660 0.000 0.000 0.377 50 W C 1.198 177.661 176.519 -0.094 0.000 1.406 50 W CA 2.532 59.809 57.345 -0.113 0.000 0.940 50 W CB -1.967 27.426 29.460 -0.112 0.000 2.536 50 W HN 1.644 nan 8.180 nan 0.000 1.504 51 A N -2.651 120.268 122.820 0.164 0.000 3.292 51 A HA -0.187 4.133 4.320 0.000 0.000 0.241 51 A C 1.649 179.365 177.584 0.222 0.000 0.569 51 A CA 3.753 55.917 52.037 0.213 0.000 1.149 51 A CB -1.883 17.296 19.000 0.298 0.000 1.321 51 A HN 1.698 nan 8.150 nan 0.000 0.679 52 A N -2.174 120.719 122.820 0.123 0.000 2.600 52 A HA 0.544 4.865 4.320 0.000 0.000 0.252 52 A C 0.619 178.186 177.584 -0.028 0.000 1.200 52 A CA 1.234 53.310 52.037 0.066 0.000 0.981 52 A CB 0.272 19.312 19.000 0.067 0.000 1.207 52 A HN 0.852 nan 8.150 nan 0.000 0.577 53 T N 1.386 115.855 114.554 -0.141 0.000 2.780 53 T HA 0.313 4.663 4.350 0.000 0.000 0.294 53 T C 0.145 174.605 174.700 -0.400 0.000 0.949 53 T CA -0.196 61.704 62.100 -0.332 0.000 1.074 53 T CB 0.907 69.399 68.868 -0.626 0.000 0.910 53 T HN 0.399 nan 8.240 nan 0.000 0.501 54 R N 2.218 122.591 120.500 -0.210 0.000 2.390 54 R HA 0.197 4.537 4.340 0.000 0.000 0.291 54 R C 0.189 176.448 176.300 -0.069 0.000 1.070 54 R CA -0.568 55.468 56.100 -0.106 0.000 1.014 54 R CB 0.632 30.915 30.300 -0.027 0.000 1.007 54 R HN 0.576 nan 8.270 nan 0.000 0.466 55 E N 1.873 122.085 120.200 0.019 0.000 2.366 55 E HA 0.009 4.359 4.350 0.000 0.000 0.266 55 E C -0.837 175.799 176.600 0.060 0.000 1.051 55 E CA 0.063 56.529 56.400 0.111 0.000 0.884 55 E CB 1.146 30.903 29.700 0.094 0.000 1.006 55 E HN 0.457 nan 8.360 nan 0.000 0.417 56 S N 2.574 118.313 115.700 0.066 0.000 2.552 56 S HA 0.363 4.833 4.470 0.000 0.000 0.289 56 S C 1.057 175.680 174.600 0.038 0.000 1.304 56 S CA 1.024 59.252 58.200 0.046 0.000 1.063 56 S CB -0.322 62.903 63.200 0.042 0.000 0.848 56 S HN 0.997 nan 8.310 nan 0.000 0.499 57 G N 2.841 111.662 108.800 0.036 0.000 2.241 57 G HA2 -0.234 3.727 3.960 0.000 0.000 0.244 57 G HA3 -0.234 3.727 3.960 0.000 0.000 0.244 57 G C 0.116 175.041 174.900 0.041 0.000 0.998 57 G CA 0.023 45.145 45.100 0.036 0.000 0.621 57 G HN 0.997 nan 8.290 nan 0.000 0.519 58 V N 3.006 122.945 119.914 0.040 0.000 2.555 58 V HA 0.378 4.498 4.120 0.000 0.000 0.286 58 V C -1.242 174.922 176.094 0.117 0.000 1.044 58 V CA -0.998 61.334 62.300 0.053 0.000 1.026 58 V CB 1.092 32.922 31.823 0.012 0.000 0.981 58 V HN 0.161 nan 8.190 nan 0.000 0.480 59 P HA 0.064 nan 4.420 nan 0.000 0.265 59 P C 0.119 177.519 177.300 0.166 0.000 1.187 59 P CA 0.046 63.258 63.100 0.187 0.000 0.766 59 P CB 0.432 32.278 31.700 0.242 0.000 0.820 60 D N 1.052 121.493 120.400 0.069 0.000 2.311 60 D HA -0.162 4.479 4.640 0.000 0.000 0.212 60 D C 1.820 178.113 176.300 -0.011 0.000 0.972 60 D CA 0.721 54.739 54.000 0.030 0.000 0.887 60 D CB -0.206 40.596 40.800 0.003 0.000 0.915 60 D HN 0.365 nan 8.370 nan 0.000 0.497 61 R N -0.079 120.383 120.500 -0.064 0.000 2.117 61 R HA -0.099 4.241 4.340 0.000 0.000 0.243 61 R C -0.093 175.993 176.300 -0.357 0.000 1.143 61 R CA 0.746 56.690 56.100 -0.260 0.000 0.968 61 R CB -0.092 29.953 30.300 -0.425 0.000 0.863 61 R HN 0.132 nan 8.270 nan 0.000 0.444 62 F N 0.456 120.362 119.950 -0.073 0.000 2.404 62 F HA 0.232 4.759 4.527 0.000 0.000 0.345 62 F C 0.278 176.012 175.800 -0.109 0.000 1.110 62 F CA -0.337 57.597 58.000 -0.110 0.000 1.130 62 F CB 1.831 40.777 39.000 -0.090 0.000 1.129 62 F HN -0.077 nan 8.300 nan 0.000 0.500 63 T N -0.214 114.351 114.554 0.018 0.000 2.952 63 T HA 0.751 5.101 4.350 0.000 0.000 0.305 63 T C -0.471 174.185 174.700 -0.073 0.000 1.064 63 T CA -0.977 61.111 62.100 -0.021 0.000 1.008 63 T CB 1.555 70.401 68.868 -0.036 0.000 1.078 63 T HN 0.849 nan 8.240 nan 0.000 0.459 64 G N 1.138 109.924 108.800 -0.024 0.000 2.379 64 G HA2 0.655 4.615 3.960 0.000 0.000 0.327 64 G HA3 0.655 4.615 3.960 0.000 0.000 0.327 64 G C -0.442 174.520 174.900 0.102 0.000 1.145 64 G CA -0.580 44.535 45.100 0.025 0.000 0.905 64 G HN 1.276 nan 8.290 nan 0.000 0.466 65 S N 0.053 115.848 115.700 0.158 0.000 2.720 65 S HA 0.960 5.430 4.470 0.000 0.000 0.287 65 S C 0.075 174.799 174.600 0.206 0.000 1.168 65 S CA -0.131 58.153 58.200 0.140 0.000 0.832 65 S CB 1.627 64.859 63.200 0.054 0.000 1.166 65 S HN 2.543 nan 8.310 nan 0.000 0.493 66 G N -0.340 108.501 108.800 0.067 0.000 2.612 66 G HA2 0.374 4.334 3.960 0.000 0.000 0.686 66 G HA3 0.374 4.334 3.960 0.000 0.000 0.686 66 G C -0.525 174.260 174.900 -0.191 0.000 1.274 66 G CA -0.187 44.835 45.100 -0.130 0.000 0.849 66 G HN 1.777 nan 8.290 nan 0.000 0.595 67 S N -0.864 114.539 115.700 -0.496 0.000 2.565 67 S HA 0.869 5.340 4.470 0.000 0.000 0.269 67 S C 1.046 175.403 174.600 -0.405 0.000 1.153 67 S CA 1.348 59.384 58.200 -0.272 0.000 0.835 67 S CB 1.052 64.200 63.200 -0.087 0.000 1.122 67 S HN 3.001 nan 8.310 nan 0.000 0.462 68 G N 2.372 111.124 108.800 -0.081 0.000 2.950 68 G HA2 -0.343 3.617 3.960 0.000 0.000 0.299 68 G HA3 -0.343 3.617 3.960 0.000 0.000 0.299 68 G C 0.941 175.868 174.900 0.045 0.000 1.310 68 G CA 1.529 46.604 45.100 -0.041 0.000 0.994 68 G HN 1.932 nan 8.290 nan 0.000 0.575 69 T N -2.274 112.220 114.554 -0.099 0.000 2.975 69 T HA 0.421 4.771 4.350 0.000 0.000 0.257 69 T C 0.013 174.706 174.700 -0.013 0.000 1.003 69 T CA 1.086 63.224 62.100 0.063 0.000 0.932 69 T CB 0.664 69.548 68.868 0.026 0.000 1.087 69 T HN 0.469 nan 8.240 nan 0.000 0.512 70 D N 1.077 121.234 120.400 -0.405 0.000 2.408 70 D HA 0.591 5.231 4.640 0.000 0.000 0.243 70 D C -1.223 174.688 176.300 -0.649 0.000 1.075 70 D CA -0.317 53.510 54.000 -0.290 0.000 0.832 70 D CB 1.510 42.213 40.800 -0.161 0.000 1.162 70 D HN 0.218 nan 8.370 nan 0.000 0.515 71 F N 0.001 120.041 119.950 0.149 0.000 2.620 71 F HA 0.565 5.092 4.527 0.000 0.000 0.320 71 F C 0.488 176.488 175.800 0.334 0.000 1.069 71 F CA -0.625 57.520 58.000 0.240 0.000 0.953 71 F CB 2.281 41.451 39.000 0.283 0.000 1.322 71 F HN -0.080 nan 8.300 nan 0.000 0.479 72 T N 2.297 117.145 114.554 0.491 0.000 2.952 72 T HA 0.543 4.893 4.350 0.000 0.000 0.305 72 T C -1.874 172.796 174.700 -0.049 0.000 1.064 72 T CA -0.464 61.785 62.100 0.248 0.000 1.008 72 T CB 1.950 70.873 68.868 0.091 0.000 1.078 72 T HN 0.477 nan 8.240 nan 0.000 0.459 73 L N 2.925 123.844 121.223 -0.506 0.000 2.305 73 L HA 0.735 5.076 4.340 0.000 0.000 0.284 73 L C -0.548 176.051 176.870 -0.451 0.000 1.013 73 L CA 0.183 54.498 54.840 -0.875 0.000 0.819 73 L CB 1.468 42.461 42.059 -1.776 0.000 1.227 73 L HN 0.660 nan 8.230 nan 0.000 0.417 74 T N 6.242 120.617 114.554 -0.299 0.000 2.829 74 T HA 0.609 4.960 4.350 0.000 0.000 0.280 74 T C -0.245 174.309 174.700 -0.243 0.000 0.999 74 T CA -0.191 61.776 62.100 -0.221 0.000 0.983 74 T CB 1.170 69.949 68.868 -0.147 0.000 0.968 74 T HN 0.424 nan 8.240 nan 0.000 0.446 75 I N 2.886 123.285 120.570 -0.284 0.000 2.382 75 I HA 0.174 4.344 4.170 0.000 0.000 0.285 75 I C 1.625 177.569 176.117 -0.289 0.000 1.007 75 I CA -0.557 60.496 61.300 -0.412 0.000 1.142 75 I CB 1.780 39.499 38.000 -0.468 0.000 1.289 75 I HN 0.801 nan 8.210 nan 0.000 0.453 76 S N 3.246 118.788 115.700 -0.263 0.000 2.383 76 S HA -0.119 4.351 4.470 0.000 0.000 0.229 76 S C 0.946 175.451 174.600 -0.158 0.000 1.030 76 S CA 0.857 58.950 58.200 -0.177 0.000 1.002 76 S CB 0.016 63.128 63.200 -0.147 0.000 0.829 76 S HN 0.594 nan 8.310 nan 0.000 0.467 77 S N 0.391 115.978 115.700 -0.189 0.000 2.511 77 S HA 0.424 4.894 4.470 0.000 0.000 0.233 77 S C -0.810 173.688 174.600 -0.171 0.000 1.104 77 S CA -0.670 57.442 58.200 -0.148 0.000 1.129 77 S CB 1.109 64.241 63.200 -0.115 0.000 1.159 77 S HN 0.468 nan 8.310 nan 0.000 0.451 78 V N 4.918 124.737 119.914 -0.158 0.000 2.763 78 V HA 0.352 4.472 4.120 0.000 0.000 0.306 78 V C -0.077 175.958 176.094 -0.100 0.000 1.059 78 V CA 0.992 63.205 62.300 -0.145 0.000 1.138 78 V CB 1.211 32.968 31.823 -0.109 0.000 0.940 78 V HN 0.926 nan 8.190 nan 0.000 0.489 79 Q N 3.722 123.475 119.800 -0.078 0.000 2.399 79 Q HA 0.612 4.953 4.340 0.000 0.000 0.276 79 Q C 0.972 176.956 176.000 -0.026 0.000 1.098 79 Q CA -0.294 55.479 55.803 -0.050 0.000 0.827 79 Q CB 1.936 30.650 28.738 -0.040 0.000 1.386 79 Q HN 0.836 nan 8.270 nan 0.000 0.443 80 A N 1.167 123.966 122.820 -0.035 0.000 1.917 80 A HA -0.275 4.045 4.320 0.000 0.000 0.219 80 A C 1.674 179.249 177.584 -0.016 0.000 1.182 80 A CA 2.292 54.306 52.037 -0.039 0.000 0.633 80 A CB -0.687 18.279 19.000 -0.056 0.000 0.819 80 A HN 0.881 nan 8.150 nan 0.000 0.448 81 E N -0.468 119.734 120.200 0.003 0.000 2.409 81 E HA -0.183 4.167 4.350 0.000 0.000 0.198 81 E C 0.197 176.843 176.600 0.076 0.000 1.024 81 E CA 1.070 57.484 56.400 0.024 0.000 0.861 81 E CB -0.383 29.336 29.700 0.031 0.000 0.788 81 E HN 0.507 nan 8.360 nan 0.000 0.521 82 D N 1.220 121.688 120.400 0.113 0.000 2.363 82 D HA -0.015 4.625 4.640 0.000 0.000 0.226 82 D C 0.684 177.122 176.300 0.229 0.000 1.020 82 D CA 0.143 54.288 54.000 0.241 0.000 0.892 82 D CB -0.044 40.888 40.800 0.220 0.000 0.900 82 D HN 0.211 nan 8.370 nan 0.000 0.531 83 L N 1.247 122.530 121.223 0.101 0.000 2.615 83 L HA 0.304 4.644 4.340 0.000 0.000 0.271 83 L C -0.121 176.761 176.870 0.020 0.000 1.183 83 L CA 0.574 55.450 54.840 0.061 0.000 0.933 83 L CB -0.906 41.150 42.059 -0.005 0.000 1.199 83 L HN 0.020 nan 8.230 nan 0.000 0.487 84 A N 4.607 127.432 122.820 0.009 0.000 2.415 84 A HA 0.528 4.848 4.320 0.000 0.000 0.294 84 A C -1.541 175.924 177.584 -0.198 0.000 1.019 84 A CA -0.451 51.493 52.037 -0.156 0.000 0.603 84 A CB 0.469 19.262 19.000 -0.344 0.000 1.382 84 A HN 0.342 nan 8.150 nan 0.000 0.483 85 V N 0.734 120.487 119.914 -0.270 0.000 2.435 85 V HA 0.522 4.642 4.120 0.000 0.000 0.290 85 V C -1.210 174.628 176.094 -0.426 0.000 1.030 85 V CA -0.195 61.951 62.300 -0.257 0.000 0.881 85 V CB 0.974 32.653 31.823 -0.239 0.000 0.983 85 V HN 0.665 nan 8.190 nan 0.000 0.445 86 Y N 4.047 124.272 120.300 -0.125 0.000 2.331 86 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 86 Y C -0.448 175.453 175.900 0.003 0.000 0.992 86 Y CA -0.462 57.678 58.100 0.067 0.000 1.121 86 Y CB 1.267 39.838 38.460 0.184 0.000 1.184 86 Y HN 0.532 nan 8.280 nan 0.000 0.469 87 Y N 2.132 122.692 120.300 0.434 0.000 2.393 87 Y HA 0.509 5.059 4.550 0.000 0.000 0.341 87 Y C 0.283 176.376 175.900 0.322 0.000 0.988 87 Y CA -1.374 56.936 58.100 0.350 0.000 1.078 87 Y CB 1.159 39.779 38.460 0.267 0.000 1.203 87 Y HN 0.716 nan 8.280 nan 0.000 0.453 88 c N 1.797 120.471 118.600 0.122 0.000 2.335 88 c HA 0.858 5.428 4.570 0.000 0.000 0.363 88 c C -0.517 173.527 174.090 -0.076 0.000 1.198 88 c CA -1.075 55.009 56.329 -0.408 0.000 2.279 88 c CB 1.123 43.005 42.510 -1.047 0.000 2.334 88 c HN 0.940 nan 8.230 nan 0.000 0.559 89 K N 1.472 121.747 120.400 -0.209 0.000 2.565 89 K HA 0.361 4.681 4.320 0.000 0.000 0.251 89 K C -1.169 175.286 176.600 -0.242 0.000 0.956 89 K CA -0.033 56.102 56.287 -0.254 0.000 0.809 89 K CB 1.747 34.014 32.500 -0.388 0.000 1.267 89 K HN 0.981 nan 8.250 nan 0.000 0.438 90 Q N 1.134 120.809 119.800 -0.210 0.000 2.259 90 Q HA 0.372 4.712 4.340 0.000 0.000 0.246 90 Q C -0.243 175.724 176.000 -0.054 0.000 0.920 90 Q CA -0.196 55.539 55.803 -0.113 0.000 0.895 90 Q CB 1.639 30.343 28.738 -0.058 0.000 1.220 90 Q HN 0.469 nan 8.270 nan 0.000 0.439 91 S N 0.389 116.131 115.700 0.070 0.000 3.031 91 S HA 0.099 4.569 4.470 0.000 0.000 0.253 91 S C 0.149 174.812 174.600 0.105 0.000 0.996 91 S CA -0.493 57.752 58.200 0.075 0.000 1.098 91 S CB -0.414 62.854 63.200 0.113 0.000 1.042 91 S HN 0.643 nan 8.310 nan 0.000 0.593 92 Y N 2.950 123.255 120.300 0.008 0.000 2.220 92 Y HA 0.273 4.824 4.550 0.000 0.000 0.291 92 Y C 0.661 176.508 175.900 -0.088 0.000 1.129 92 Y CA 0.971 59.039 58.100 -0.054 0.000 1.161 92 Y CB 0.102 38.574 38.460 0.020 0.000 0.997 92 Y HN 0.505 nan 8.280 nan 0.000 0.522 93 N N 0.822 119.499 118.700 -0.038 0.000 2.581 93 N HA 0.270 5.010 4.740 0.000 0.000 0.279 93 N C -0.968 174.510 175.510 -0.054 0.000 1.124 93 N CA 0.041 53.027 53.050 -0.106 0.000 0.833 93 N CB 0.620 39.077 38.487 -0.049 0.000 1.338 93 N HN 0.340 nan 8.380 nan 0.000 0.533 94 L N 0.461 121.639 121.223 -0.076 0.000 7.357 94 L HA -0.354 3.987 4.340 0.000 0.000 0.053 94 L C -0.602 176.229 176.870 -0.065 0.000 1.534 94 L CA 0.907 55.711 54.840 -0.061 0.000 1.544 94 L CB -0.875 41.157 42.059 -0.046 0.000 2.835 94 L HN 0.606 nan 8.230 nan 0.000 1.139 95 R N -1.345 119.108 120.500 -0.079 0.000 2.668 95 R HA 0.740 5.080 4.340 0.000 0.000 0.272 95 R C -1.561 174.647 176.300 -0.152 0.000 1.019 95 R CA -0.381 55.633 56.100 -0.142 0.000 0.894 95 R CB 2.224 32.398 30.300 -0.211 0.000 1.228 95 R HN 0.510 nan 8.270 nan 0.000 0.460 96 T N 1.686 116.111 114.554 -0.214 0.000 3.172 96 T HA 0.452 4.802 4.350 0.000 0.000 0.320 96 T C -1.153 173.429 174.700 -0.196 0.000 1.085 96 T CA -0.641 61.379 62.100 -0.133 0.000 1.052 96 T CB 0.610 69.457 68.868 -0.036 0.000 1.107 96 T HN 0.188 nan 8.240 nan 0.000 0.458 97 F N 1.531 121.460 119.950 -0.035 0.000 2.371 97 F HA 0.633 5.160 4.527 0.000 0.000 0.329 97 F C 1.411 177.233 175.800 0.037 0.000 1.107 97 F CA -0.032 57.955 58.000 -0.021 0.000 1.137 97 F CB 0.849 39.797 39.000 -0.087 0.000 1.214 97 F HN 0.712 nan 8.300 nan 0.000 0.536 98 G N 0.194 109.176 108.800 0.304 0.000 2.557 98 G HA2 0.398 4.358 3.960 0.000 0.000 0.292 98 G HA3 0.398 4.358 3.960 0.000 0.000 0.292 98 G C 0.913 176.000 174.900 0.311 0.000 1.237 98 G CA -0.353 44.884 45.100 0.228 0.000 0.978 98 G HN 0.896 nan 8.290 nan 0.000 0.498 99 G N -1.542 107.394 108.800 0.227 0.000 2.848 99 G HA2 0.474 4.434 3.960 0.000 0.000 0.208 99 G HA3 0.474 4.434 3.960 0.000 0.000 0.208 99 G C 0.979 175.991 174.900 0.186 0.000 1.152 99 G CA 0.942 46.174 45.100 0.221 0.000 0.789 99 G HN 1.933 nan 8.290 nan 0.000 0.531 100 G N -1.442 107.408 108.800 0.084 0.000 2.722 100 G HA2 0.050 4.011 3.960 0.000 0.000 0.686 100 G HA3 0.050 4.011 3.960 0.000 0.000 0.686 100 G C -0.499 174.320 174.900 -0.136 0.000 1.282 100 G CA -0.306 44.596 45.100 -0.331 0.000 0.817 100 G HN 0.557 nan 8.290 nan 0.000 0.605 101 T N 2.208 116.707 114.554 -0.091 0.000 2.809 101 T HA 0.488 4.838 4.350 0.000 0.000 0.284 101 T C 0.337 175.052 174.700 0.025 0.000 0.992 101 T CA -0.546 61.560 62.100 0.009 0.000 0.957 101 T CB 1.384 70.311 68.868 0.098 0.000 0.942 101 T HN 0.698 nan 8.240 nan 0.000 0.439 102 K N 3.797 124.196 120.400 -0.001 0.000 2.285 102 K HA 0.370 4.690 4.320 0.000 0.000 0.286 102 K C -0.756 175.885 176.600 0.069 0.000 1.072 102 K CA -0.725 55.576 56.287 0.023 0.000 0.913 102 K CB 0.364 32.867 32.500 0.004 0.000 1.067 102 K HN 0.285 nan 8.250 nan 0.000 0.479 103 L N 5.286 126.590 121.223 0.134 0.000 2.257 103 L HA 0.267 4.607 4.340 0.000 0.000 0.290 103 L C -0.770 176.159 176.870 0.098 0.000 1.044 103 L CA 0.249 55.170 54.840 0.136 0.000 0.810 103 L CB 0.920 43.129 42.059 0.251 0.000 1.193 103 L HN 0.654 nan 8.230 nan 0.000 0.425 104 E N 5.332 125.577 120.200 0.075 0.000 2.212 104 E HA 0.457 4.807 4.350 0.000 0.000 0.270 104 E C -0.921 175.716 176.600 0.061 0.000 0.956 104 E CA -0.999 55.449 56.400 0.080 0.000 0.825 104 E CB 2.328 32.099 29.700 0.118 0.000 1.167 104 E HN 0.349 nan 8.360 nan 0.000 0.400 105 I N 1.987 122.578 120.570 0.035 0.000 2.359 105 I HA 0.221 4.392 4.170 0.000 0.000 0.294 105 I C 0.097 176.192 176.117 -0.037 0.000 0.987 105 I CA -0.619 60.668 61.300 -0.020 0.000 1.225 105 I CB 1.052 39.002 38.000 -0.083 0.000 1.366 105 I HN 0.327 nan 8.210 nan 0.000 0.466 106 K N 6.380 126.754 120.400 -0.043 0.000 2.211 106 K HA 0.527 4.847 4.320 0.000 0.000 0.275 106 K C -0.169 176.289 176.600 -0.237 0.000 1.024 106 K CA -0.588 55.668 56.287 -0.052 0.000 0.887 106 K CB 1.700 34.235 32.500 0.057 0.000 1.084 106 K HN 0.586 nan 8.250 nan 0.000 0.463 107 R N 0.884 121.051 120.500 -0.555 0.000 2.987 107 R HA 0.677 5.018 4.340 0.000 0.000 0.248 107 R C -1.024 175.120 176.300 -0.260 0.000 1.264 107 R CA -0.908 54.934 56.100 -0.429 0.000 1.026 107 R CB 0.302 30.285 30.300 -0.527 0.000 1.286 107 R HN 0.452 nan 8.270 nan 0.000 0.483 108 A N 0.662 123.412 122.820 -0.117 0.000 2.425 108 A HA 0.240 4.560 4.320 0.000 0.000 0.242 108 A C -0.582 177.090 177.584 0.146 0.000 1.077 108 A CA -0.265 51.787 52.037 0.024 0.000 0.781 108 A CB -0.223 18.788 19.000 0.018 0.000 1.020 108 A HN 0.701 nan 8.150 nan 0.000 0.494 109 D N 0.107 120.633 120.400 0.209 0.000 2.400 109 D HA 0.440 5.080 4.640 0.000 0.000 0.238 109 D C 0.051 176.496 176.300 0.242 0.000 1.157 109 D CA 1.555 55.732 54.000 0.295 0.000 0.889 109 D CB 0.920 41.855 40.800 0.226 0.000 1.199 109 D HN 0.805 nan 8.370 nan 0.000 0.436 110 A N 0.610 123.608 122.820 0.297 0.000 2.480 110 A HA 0.607 4.927 4.320 0.000 0.000 0.289 110 A C -0.537 177.136 177.584 0.150 0.000 1.044 110 A CA -0.614 51.541 52.037 0.196 0.000 0.761 110 A CB 1.141 20.243 19.000 0.169 0.000 1.289 110 A HN 0.545 nan 8.150 nan 0.000 0.401 111 A N 3.807 126.677 122.820 0.083 0.000 2.351 111 A HA 0.804 5.125 4.320 0.000 0.000 0.257 111 A C -2.165 175.395 177.584 -0.040 0.000 1.087 111 A CA -1.240 50.781 52.037 -0.027 0.000 0.798 111 A CB -0.208 18.810 19.000 0.029 0.000 1.033 111 A HN 0.613 nan 8.150 nan 0.000 0.488 112 P HA 0.273 nan 4.420 nan 0.000 0.281 112 P C -0.674 176.612 177.300 -0.023 0.000 1.249 112 P CA -0.086 62.979 63.100 -0.059 0.000 0.810 112 P CB 0.932 32.440 31.700 -0.321 0.000 1.008 113 T N 1.409 115.983 114.554 0.033 0.000 2.753 113 T HA 0.315 4.665 4.350 0.000 0.000 0.297 113 T C 0.086 174.807 174.700 0.034 0.000 0.981 113 T CA -0.326 61.792 62.100 0.031 0.000 0.956 113 T CB 0.321 69.221 68.868 0.054 0.000 0.936 113 T HN 0.086 nan 8.240 nan 0.000 0.463 114 V N 3.481 123.394 119.914 -0.002 0.000 2.481 114 V HA 0.624 4.744 4.120 0.000 0.000 0.286 114 V C 0.156 176.246 176.094 -0.006 0.000 1.042 114 V CA -0.576 61.717 62.300 -0.011 0.000 0.928 114 V CB 1.710 33.488 31.823 -0.076 0.000 0.986 114 V HN 0.917 nan 8.190 nan 0.000 0.462 115 S N 4.494 120.206 115.700 0.021 0.000 2.547 115 S HA 0.677 5.147 4.470 0.000 0.000 0.281 115 S C -0.727 173.751 174.600 -0.203 0.000 1.118 115 S CA -0.402 57.750 58.200 -0.081 0.000 0.947 115 S CB 1.906 65.156 63.200 0.083 0.000 1.053 115 S HN 0.677 nan 8.310 nan 0.000 0.482 116 I N 2.619 122.941 120.570 -0.414 0.000 2.603 116 I HA 0.698 4.868 4.170 0.000 0.000 0.300 116 I C -1.897 173.804 176.117 -0.693 0.000 1.017 116 I CA -1.079 60.035 61.300 -0.310 0.000 1.098 116 I CB 1.096 39.073 38.000 -0.039 0.000 1.279 116 I HN 0.577 nan 8.210 nan 0.000 0.437 117 F N 6.874 126.748 119.950 -0.125 0.000 2.547 117 F HA 0.557 5.084 4.527 0.000 0.000 0.316 117 F C -2.271 173.302 175.800 -0.377 0.000 1.121 117 F CA -1.946 55.907 58.000 -0.245 0.000 0.911 117 F CB 1.651 40.521 39.000 -0.217 0.000 1.179 117 F HN 0.236 nan 8.300 nan 0.000 0.443 118 P HA 0.255 nan 4.420 nan 0.000 0.278 118 P C -2.693 174.402 177.300 -0.341 0.000 1.258 118 P CA -1.600 61.075 63.100 -0.707 0.000 0.811 118 P CB 0.481 31.578 31.700 -1.006 0.000 1.063 119 P HA 0.017 nan 4.420 nan 0.000 0.269 119 P C 0.069 177.235 177.300 -0.223 0.000 1.215 119 P CA 0.185 63.081 63.100 -0.340 0.000 0.780 119 P CB 0.296 31.669 31.700 -0.545 0.000 0.898 120 S N 0.444 116.049 115.700 -0.159 0.000 2.632 120 S HA 0.186 4.656 4.470 0.000 0.000 0.271 120 S C 1.403 175.957 174.600 -0.077 0.000 1.260 120 S CA -0.473 57.667 58.200 -0.100 0.000 1.010 120 S CB 0.607 63.759 63.200 -0.080 0.000 0.965 120 S HN 0.381 nan 8.310 nan 0.000 0.534 121 S N 1.510 117.184 115.700 -0.044 0.000 2.374 121 S HA -0.160 4.310 4.470 0.000 0.000 0.227 121 S C 1.679 176.263 174.600 -0.027 0.000 1.037 121 S CA 1.885 60.072 58.200 -0.023 0.000 1.024 121 S CB -0.636 62.559 63.200 -0.009 0.000 0.861 121 S HN 0.850 nan 8.310 nan 0.000 0.456 122 E N 1.264 121.445 120.200 -0.033 0.000 2.058 122 E HA -0.195 4.155 4.350 0.000 0.000 0.194 122 E C 2.173 178.750 176.600 -0.038 0.000 0.997 122 E CA 1.249 57.631 56.400 -0.031 0.000 0.801 122 E CB -0.246 29.434 29.700 -0.033 0.000 0.746 122 E HN 0.602 nan 8.360 nan 0.000 0.450 123 Q N -0.040 119.727 119.800 -0.056 0.000 2.083 123 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 123 Q C 1.918 177.883 176.000 -0.058 0.000 0.969 123 Q CA 0.735 56.499 55.803 -0.065 0.000 0.838 123 Q CB 0.042 28.722 28.738 -0.096 0.000 0.900 123 Q HN 0.200 nan 8.270 nan 0.000 0.436 124 L N 0.964 122.152 121.223 -0.059 0.000 2.013 124 L HA -0.207 4.133 4.340 0.000 0.000 0.212 124 L C 2.774 179.640 176.870 -0.005 0.000 1.073 124 L CA 2.543 57.365 54.840 -0.029 0.000 0.753 124 L CB -2.007 40.050 42.059 -0.002 0.000 0.890 124 L HN 0.533 nan 8.230 nan 0.000 0.432 125 T N -4.119 110.431 114.554 -0.006 0.000 2.803 125 T HA -0.148 4.202 4.350 0.000 0.000 0.269 125 T C 1.996 176.694 174.700 -0.004 0.000 1.052 125 T CA 1.553 63.653 62.100 0.000 0.000 1.136 125 T CB -0.459 68.408 68.868 -0.002 0.000 0.864 125 T HN 0.177 nan 8.240 nan 0.000 0.467 126 S N 0.730 116.422 115.700 -0.013 0.000 2.447 126 S HA 0.283 4.753 4.470 0.000 0.000 0.233 126 S C 1.834 176.427 174.600 -0.011 0.000 1.006 126 S CA 0.974 59.165 58.200 -0.015 0.000 0.957 126 S CB -0.578 62.608 63.200 -0.024 0.000 0.773 126 S HN 1.101 nan 8.310 nan 0.000 0.507 127 G N 0.081 108.876 108.800 -0.009 0.000 2.192 127 G HA2 -0.047 3.913 3.960 0.000 0.000 0.193 127 G HA3 -0.047 3.913 3.960 0.000 0.000 0.193 127 G C 0.122 175.017 174.900 -0.008 0.000 0.999 127 G CA -0.324 44.776 45.100 -0.000 0.000 0.659 127 G HN 0.834 nan 8.290 nan 0.000 0.503 128 G N -0.961 107.821 108.800 -0.030 0.000 2.735 128 G HA2 0.941 4.901 3.960 0.000 0.000 0.301 128 G HA3 0.941 4.901 3.960 0.000 0.000 0.301 128 G C -0.477 174.364 174.900 -0.098 0.000 1.279 128 G CA -0.182 44.887 45.100 -0.052 0.000 1.019 128 G HN 1.712 nan 8.290 nan 0.000 0.497 129 A N 0.044 122.777 122.820 -0.145 0.000 2.550 129 A HA 0.657 4.978 4.320 0.000 0.000 0.282 129 A C -0.513 176.900 177.584 -0.286 0.000 1.071 129 A CA -0.393 51.473 52.037 -0.286 0.000 0.838 129 A CB 0.938 19.705 19.000 -0.388 0.000 1.361 129 A HN 0.773 nan 8.150 nan 0.000 0.408 130 S N 0.916 116.452 115.700 -0.272 0.000 2.451 130 S HA 0.616 5.086 4.470 0.000 0.000 0.301 130 S C -0.124 174.319 174.600 -0.262 0.000 1.116 130 S CA -0.502 57.554 58.200 -0.241 0.000 1.093 130 S CB 1.507 64.602 63.200 -0.174 0.000 1.017 130 S HN 0.690 nan 8.310 nan 0.000 0.482 131 V N 4.083 123.833 119.914 -0.273 0.000 2.398 131 V HA 0.497 4.617 4.120 0.000 0.000 0.286 131 V C -0.242 175.802 176.094 -0.084 0.000 1.026 131 V CA -0.594 61.610 62.300 -0.160 0.000 0.868 131 V CB 1.428 33.168 31.823 -0.138 0.000 0.982 131 V HN 0.659 nan 8.190 nan 0.000 0.443 132 V N 3.734 123.682 119.914 0.056 0.000 2.628 132 V HA 0.522 4.643 4.120 0.000 0.000 0.306 132 V C -0.360 175.804 176.094 0.117 0.000 1.045 132 V CA -0.505 61.811 62.300 0.027 0.000 0.905 132 V CB 1.949 33.632 31.823 -0.234 0.000 0.997 132 V HN 0.989 nan 8.190 nan 0.000 0.436 133 c N 5.674 124.318 118.600 0.073 0.000 2.397 133 c HA 0.744 5.314 4.570 0.000 0.000 0.325 133 c C -0.962 173.095 174.090 -0.054 0.000 1.201 133 c CA -0.637 55.688 56.329 -0.008 0.000 1.377 133 c CB 0.064 42.551 42.510 -0.038 0.000 2.038 133 c HN 0.665 nan 8.230 nan 0.000 0.457 134 F N 5.511 125.559 119.950 0.163 0.000 2.422 134 F HA 0.727 5.255 4.527 0.000 0.000 0.333 134 F C -0.040 175.777 175.800 0.028 0.000 1.095 134 F CA -1.109 56.952 58.000 0.102 0.000 1.038 134 F CB 1.352 40.449 39.000 0.163 0.000 1.156 134 F HN 0.224 nan 8.300 nan 0.000 0.483 135 L N 4.619 125.968 121.223 0.210 0.000 2.388 135 L HA 0.391 4.732 4.340 0.000 0.000 0.267 135 L C -0.637 176.371 176.870 0.229 0.000 0.995 135 L CA -0.589 54.292 54.840 0.068 0.000 0.864 135 L CB 0.694 42.651 42.059 -0.170 0.000 1.216 135 L HN 0.456 nan 8.230 nan 0.000 0.430 136 N N 2.580 121.409 118.700 0.214 0.000 2.417 136 N HA 0.366 5.106 4.740 0.000 0.000 0.300 136 N C -0.346 175.307 175.510 0.238 0.000 1.102 136 N CA -0.673 52.507 53.050 0.216 0.000 0.886 136 N CB 1.471 40.018 38.487 0.099 0.000 1.203 136 N HN 0.470 nan 8.380 nan 0.000 0.496 137 N N 0.010 118.805 118.700 0.158 0.000 2.671 137 N HA -0.220 4.520 4.740 0.000 0.000 0.261 137 N C -1.237 174.367 175.510 0.157 0.000 1.053 137 N CA 0.425 53.525 53.050 0.083 0.000 0.732 137 N CB -1.427 37.093 38.487 0.056 0.000 0.887 137 N HN 0.457 nan 8.380 nan 0.000 0.546 138 F N -1.446 118.552 119.950 0.081 0.000 2.631 138 F HA 0.876 5.403 4.527 0.000 0.000 0.328 138 F C -0.522 175.448 175.800 0.283 0.000 1.067 138 F CA -1.474 56.549 58.000 0.038 0.000 0.969 138 F CB 1.305 40.172 39.000 -0.223 0.000 1.332 138 F HN 0.020 nan 8.300 nan 0.000 0.490 139 Y N 1.457 121.950 120.300 0.322 0.000 2.521 139 Y HA 0.453 5.003 4.550 0.000 0.000 0.326 139 Y C -2.985 173.232 175.900 0.529 0.000 1.176 139 Y CA -2.012 56.322 58.100 0.389 0.000 1.079 139 Y CB 2.138 40.719 38.460 0.202 0.000 1.341 139 Y HN 0.573 nan 8.280 nan 0.000 0.456 140 P HA 0.080 nan 4.420 nan 0.000 0.275 140 P C -0.077 177.163 177.300 -0.102 0.000 1.270 140 P CA 0.021 62.611 63.100 -0.850 0.000 0.791 140 P CB 1.226 32.575 31.700 -0.586 0.000 1.089 141 K N -0.390 119.818 120.400 -0.319 0.000 2.057 141 K HA -0.111 4.210 4.320 0.000 0.000 0.207 141 K C 0.056 176.768 176.600 0.187 0.000 1.049 141 K CA 1.080 57.203 56.287 -0.274 0.000 0.931 141 K CB -0.610 31.370 32.500 -0.867 0.000 0.714 141 K HN 0.387 nan 8.250 nan 0.000 0.440 142 D N 0.681 121.091 120.400 0.016 0.000 2.533 142 D HA 0.077 4.718 4.640 0.000 0.000 0.236 142 D C -0.492 175.931 176.300 0.205 0.000 1.137 142 D CA 0.915 54.950 54.000 0.058 0.000 0.867 142 D CB 0.490 41.254 40.800 -0.060 0.000 1.170 142 D HN 0.211 nan 8.370 nan 0.000 0.474 143 I N 1.966 122.695 120.570 0.265 0.000 2.828 143 I HA 0.217 4.387 4.170 0.000 0.000 0.295 143 I C -1.780 174.436 176.117 0.165 0.000 1.459 143 I CA -0.716 60.695 61.300 0.185 0.000 1.015 143 I CB 1.782 39.816 38.000 0.057 0.000 1.345 143 I HN 0.224 nan 8.210 nan 0.000 0.449 144 N N 5.940 124.674 118.700 0.058 0.000 2.296 144 N HA 0.517 5.257 4.740 0.000 0.000 0.294 144 N C -2.132 173.367 175.510 -0.019 0.000 1.033 144 N CA -0.286 52.793 53.050 0.048 0.000 0.839 144 N CB 2.796 41.303 38.487 0.033 0.000 1.395 144 N HN 0.418 nan 8.380 nan 0.000 0.479 145 V N 2.712 122.618 119.914 -0.013 0.000 2.555 145 V HA 0.564 4.684 4.120 0.000 0.000 0.302 145 V C -1.008 175.045 176.094 -0.068 0.000 1.038 145 V CA -0.577 61.664 62.300 -0.099 0.000 0.887 145 V CB 1.599 33.347 31.823 -0.126 0.000 0.991 145 V HN 0.689 nan 8.190 nan 0.000 0.434 146 K N 5.606 125.913 120.400 -0.155 0.000 2.413 146 K HA 0.512 4.832 4.320 0.000 0.000 0.257 146 K C -1.728 174.781 176.600 -0.151 0.000 0.946 146 K CA -0.269 55.976 56.287 -0.071 0.000 0.823 146 K CB 1.159 33.630 32.500 -0.047 0.000 1.109 146 K HN 0.697 nan 8.250 nan 0.000 0.427 147 W N 3.944 125.246 121.300 0.003 0.000 2.390 147 W HA 0.467 5.127 4.660 0.001 0.000 0.312 147 W C -0.135 176.379 176.519 -0.008 0.000 1.123 147 W CA -0.456 56.895 57.345 0.009 0.000 1.202 147 W CB 1.362 30.837 29.460 0.025 0.000 1.251 147 W HN 0.195 nan 8.180 nan 0.000 0.511 148 K N 4.613 125.139 120.400 0.210 0.000 2.507 148 K HA 0.485 4.805 4.320 0.000 0.000 0.252 148 K C -1.032 175.586 176.600 0.030 0.000 0.943 148 K CA -0.802 55.536 56.287 0.085 0.000 0.808 148 K CB 2.033 34.540 32.500 0.012 0.000 1.142 148 K HN 0.360 nan 8.250 nan 0.000 0.426 149 I N 3.023 123.567 120.570 -0.043 0.000 2.321 149 I HA 0.078 4.248 4.170 0.000 0.000 0.291 149 I C -0.139 175.872 176.117 -0.178 0.000 0.998 149 I CA -0.288 60.874 61.300 -0.230 0.000 1.227 149 I CB 1.110 38.939 38.000 -0.286 0.000 1.368 149 I HN 0.676 nan 8.210 nan 0.000 0.466 150 D N 5.552 125.809 120.400 -0.238 0.000 2.751 150 D HA -0.209 4.431 4.640 0.000 0.000 0.233 150 D C 1.145 177.396 176.300 -0.081 0.000 1.149 150 D CA 1.503 55.418 54.000 -0.142 0.000 0.682 150 D CB -0.810 39.943 40.800 -0.079 0.000 1.068 150 D HN 1.159 nan 8.370 nan 0.000 0.429 151 G N -0.730 108.024 108.800 -0.078 0.000 2.176 151 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 151 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 151 G C 0.309 175.194 174.900 -0.026 0.000 0.979 151 G CA 0.671 45.743 45.100 -0.047 0.000 0.641 151 G HN 0.885 nan 8.290 nan 0.000 0.530 152 S N 0.424 116.110 115.700 -0.023 0.000 2.422 152 S HA 0.483 4.953 4.470 0.000 0.000 0.298 152 S C 0.262 174.869 174.600 0.011 0.000 1.118 152 S CA 0.027 58.225 58.200 -0.004 0.000 1.083 152 S CB 1.005 64.207 63.200 0.004 0.000 0.971 152 S HN 0.443 nan 8.310 nan 0.000 0.478 153 E N 4.355 124.568 120.200 0.022 0.000 2.328 153 E HA 0.038 4.388 4.350 0.000 0.000 0.265 153 E C -0.287 176.346 176.600 0.055 0.000 1.057 153 E CA -0.362 56.066 56.400 0.046 0.000 0.916 153 E CB 0.385 30.106 29.700 0.035 0.000 0.993 153 E HN 0.435 nan 8.360 nan 0.000 0.446 154 R N 3.745 124.299 120.500 0.089 0.000 2.248 154 R HA 0.055 4.395 4.340 0.000 0.000 0.328 154 R C 0.580 176.927 176.300 0.077 0.000 1.067 154 R CA -0.181 55.959 56.100 0.067 0.000 0.924 154 R CB 1.033 31.369 30.300 0.060 0.000 1.013 154 R HN 0.665 nan 8.270 nan 0.000 0.454 155 Q N 1.067 120.896 119.800 0.049 0.000 2.389 155 Q HA 0.107 4.447 4.340 0.000 0.000 0.204 155 Q C -0.143 175.883 176.000 0.044 0.000 0.944 155 Q CA 0.799 56.632 55.803 0.049 0.000 0.908 155 Q CB 0.415 29.174 28.738 0.035 0.000 1.002 155 Q HN 0.465 nan 8.270 nan 0.000 0.493 156 N N -1.529 117.187 118.700 0.026 0.000 2.732 156 N HA 0.393 5.133 4.740 0.000 0.000 0.259 156 N C 0.074 175.571 175.510 -0.022 0.000 1.402 156 N CA 0.201 53.257 53.050 0.011 0.000 0.829 156 N CB 1.713 40.205 38.487 0.008 0.000 1.495 156 N HN 0.040 nan 8.380 nan 0.000 0.511 157 G N -0.826 107.955 108.800 -0.032 0.000 2.131 157 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 157 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 157 G C -0.786 174.042 174.900 -0.120 0.000 0.990 157 G CA 0.100 45.156 45.100 -0.073 0.000 0.671 157 G HN 0.415 nan 8.290 nan 0.000 0.521 158 V N 0.921 120.794 119.914 -0.070 0.000 2.680 158 V HA 0.803 4.923 4.120 0.000 0.000 0.309 158 V C 0.240 176.344 176.094 0.017 0.000 1.052 158 V CA -0.849 61.412 62.300 -0.065 0.000 0.908 158 V CB 2.085 33.915 31.823 0.012 0.000 1.001 158 V HN 0.303 nan 8.190 nan 0.000 0.431 159 L N 4.355 125.595 121.223 0.028 0.000 2.410 159 L HA 0.649 4.989 4.340 0.000 0.000 0.270 159 L C -0.789 176.141 176.870 0.100 0.000 0.983 159 L CA -0.610 54.271 54.840 0.068 0.000 0.822 159 L CB 2.304 44.389 42.059 0.042 0.000 1.285 159 L HN 0.590 nan 8.230 nan 0.000 0.409 160 N N 1.219 120.007 118.700 0.146 0.000 2.362 160 N HA 0.568 5.308 4.740 0.000 0.000 0.299 160 N C -1.145 174.483 175.510 0.197 0.000 1.170 160 N CA -0.521 52.601 53.050 0.120 0.000 0.825 160 N CB 2.395 40.950 38.487 0.113 0.000 1.299 160 N HN 0.446 nan 8.380 nan 0.000 0.502 161 S N 0.408 116.168 115.700 0.099 0.000 2.649 161 S HA 0.393 4.864 4.470 0.000 0.000 0.274 161 S C -1.611 173.110 174.600 0.202 0.000 1.176 161 S CA -0.757 57.593 58.200 0.250 0.000 0.988 161 S CB 0.561 63.863 63.200 0.170 0.000 1.071 161 S HN 0.417 nan 8.310 nan 0.000 0.478 162 W N 2.670 124.042 121.300 0.121 0.000 2.381 162 W HA 0.351 5.011 4.660 0.000 0.000 0.329 162 W C 0.924 177.523 176.519 0.133 0.000 1.157 162 W CA -0.622 56.809 57.345 0.144 0.000 1.240 162 W CB 1.890 31.415 29.460 0.107 0.000 1.199 162 W HN 0.585 nan 8.180 nan 0.000 0.579 163 T N 1.666 116.422 114.554 0.337 0.000 2.881 163 T HA 0.102 4.452 4.350 0.000 0.000 0.278 163 T C 0.036 174.898 174.700 0.271 0.000 0.982 163 T CA -0.517 61.713 62.100 0.218 0.000 0.989 163 T CB 0.620 69.555 68.868 0.113 0.000 1.058 163 T HN 0.217 nan 8.240 nan 0.000 0.529 164 D N 1.787 122.278 120.400 0.151 0.000 2.358 164 D HA 0.151 4.791 4.640 0.000 0.000 0.244 164 D C 0.345 176.634 176.300 -0.019 0.000 1.163 164 D CA 0.006 54.074 54.000 0.114 0.000 0.945 164 D CB 0.517 41.347 40.800 0.049 0.000 1.152 164 D HN 0.521 nan 8.370 nan 0.000 0.451 165 Q N 0.739 120.437 119.800 -0.169 0.000 2.330 165 Q HA -0.027 4.314 4.340 0.000 0.000 0.279 165 Q C 0.035 175.898 176.000 -0.229 0.000 1.024 165 Q CA 0.328 55.868 55.803 -0.438 0.000 0.900 165 Q CB 0.696 29.160 28.738 -0.458 0.000 1.221 165 Q HN 0.349 nan 8.270 nan 0.000 0.396 166 D N 1.060 121.322 120.400 -0.229 0.000 2.458 166 D HA -0.034 4.606 4.640 0.000 0.000 0.243 166 D C 0.069 176.296 176.300 -0.121 0.000 1.146 166 D CA 0.174 54.089 54.000 -0.141 0.000 0.877 166 D CB 1.016 41.740 40.800 -0.127 0.000 1.176 166 D HN 0.475 nan 8.370 nan 0.000 0.461 167 S N 3.092 118.740 115.700 -0.087 0.000 2.474 167 S HA -0.104 4.367 4.470 0.000 0.000 0.235 167 S C 1.449 176.012 174.600 -0.061 0.000 0.997 167 S CA 0.886 59.045 58.200 -0.068 0.000 0.949 167 S CB 0.314 63.481 63.200 -0.055 0.000 0.766 167 S HN 0.503 nan 8.310 nan 0.000 0.517 168 K N 0.676 121.035 120.400 -0.067 0.000 2.273 168 K HA 0.044 4.364 4.320 0.000 0.000 0.206 168 K C 1.052 177.611 176.600 -0.069 0.000 1.072 168 K CA 1.041 57.293 56.287 -0.058 0.000 0.953 168 K CB 0.093 32.565 32.500 -0.047 0.000 1.043 168 K HN 0.257 nan 8.250 nan 0.000 0.477 169 D N -0.709 119.642 120.400 -0.081 0.000 2.398 169 D HA 0.075 4.715 4.640 0.000 0.000 0.210 169 D C -0.131 176.090 176.300 -0.133 0.000 1.094 169 D CA 0.023 53.969 54.000 -0.090 0.000 0.839 169 D CB 0.573 41.333 40.800 -0.067 0.000 0.963 169 D HN -0.069 nan 8.370 nan 0.000 0.506 170 S N -0.961 114.643 115.700 -0.160 0.000 3.257 170 S HA -0.215 4.255 4.470 0.000 0.000 0.300 170 S C 0.698 175.132 174.600 -0.276 0.000 1.275 170 S CA 1.217 59.278 58.200 -0.232 0.000 1.023 170 S CB -2.694 60.350 63.200 -0.260 0.000 1.180 170 S HN 0.846 nan 8.310 nan 0.000 0.660 171 T N -1.083 113.349 114.554 -0.204 0.000 2.874 171 T HA 0.672 5.022 4.350 0.000 0.000 0.281 171 T C -0.050 174.469 174.700 -0.301 0.000 0.994 171 T CA -0.470 61.538 62.100 -0.154 0.000 1.015 171 T CB 0.806 69.630 68.868 -0.074 0.000 1.028 171 T HN 0.214 nan 8.240 nan 0.000 0.523 172 Y N -0.426 119.698 120.300 -0.293 0.000 2.602 172 Y HA 0.661 5.211 4.550 0.000 0.000 0.330 172 Y C 0.760 176.299 175.900 -0.602 0.000 1.114 172 Y CA -0.657 57.190 58.100 -0.422 0.000 1.182 172 Y CB 2.323 40.463 38.460 -0.534 0.000 1.305 172 Y HN 0.908 nan 8.280 nan 0.000 0.502 173 S N 1.635 117.294 115.700 -0.069 0.000 2.547 173 S HA 0.787 5.257 4.470 0.000 0.000 0.270 173 S C -1.443 173.254 174.600 0.161 0.000 1.150 173 S CA -0.769 57.517 58.200 0.144 0.000 0.850 173 S CB 0.879 64.122 63.200 0.071 0.000 1.118 173 S HN 0.675 nan 8.310 nan 0.000 0.461 174 M N 1.782 121.471 119.600 0.149 0.000 2.520 174 M HA 0.774 5.254 4.480 0.000 0.000 0.280 174 M C -1.005 175.274 176.300 -0.036 0.000 1.232 174 M CA -0.556 54.634 55.300 -0.183 0.000 0.892 174 M CB 2.009 34.064 32.600 -0.908 0.000 1.728 174 M HN 0.556 nan 8.290 nan 0.000 0.475 175 S N 0.869 116.567 115.700 -0.004 0.000 2.578 175 S HA 0.849 5.319 4.470 0.000 0.000 0.301 175 S C -0.729 173.903 174.600 0.052 0.000 1.091 175 S CA -0.690 57.615 58.200 0.174 0.000 1.032 175 S CB 1.897 65.295 63.200 0.330 0.000 1.064 175 S HN 0.873 nan 8.310 nan 0.000 0.508 176 S N 0.801 116.572 115.700 0.119 0.000 2.672 176 S HA 0.649 5.119 4.470 0.000 0.000 0.291 176 S C -1.258 173.492 174.600 0.251 0.000 1.145 176 S CA -0.468 57.856 58.200 0.207 0.000 1.013 176 S CB 1.078 64.471 63.200 0.321 0.000 1.017 176 S HN 0.808 nan 8.310 nan 0.000 0.487 177 T N 5.282 119.894 114.554 0.096 0.000 2.815 177 T HA 0.405 4.756 4.350 0.000 0.000 0.289 177 T C -0.759 173.785 174.700 -0.260 0.000 1.000 177 T CA -0.421 61.642 62.100 -0.062 0.000 0.958 177 T CB 0.936 69.773 68.868 -0.051 0.000 0.944 177 T HN 0.621 nan 8.240 nan 0.000 0.442 178 L N 3.973 124.853 121.223 -0.572 0.000 2.262 178 L HA 0.487 4.827 4.340 0.000 0.000 0.288 178 L C -0.485 176.139 176.870 -0.410 0.000 1.035 178 L CA -0.267 54.157 54.840 -0.693 0.000 0.820 178 L CB 0.675 41.939 42.059 -1.325 0.000 1.204 178 L HN 0.582 nan 8.230 nan 0.000 0.424 179 T N 6.136 120.533 114.554 -0.262 0.000 2.771 179 T HA 0.594 4.944 4.350 0.000 0.000 0.281 179 T C -0.048 174.568 174.700 -0.140 0.000 0.982 179 T CA -0.225 61.764 62.100 -0.184 0.000 0.978 179 T CB 1.298 70.089 68.868 -0.129 0.000 0.930 179 T HN 0.432 nan 8.240 nan 0.000 0.447 180 L N 1.306 122.459 121.223 -0.117 0.000 2.250 180 L HA 0.624 4.964 4.340 0.000 0.000 0.252 180 L C 0.411 177.264 176.870 -0.029 0.000 1.054 180 L CA -1.188 53.620 54.840 -0.054 0.000 0.856 180 L CB 1.970 44.026 42.059 -0.004 0.000 1.443 180 L HN 0.468 nan 8.230 nan 0.000 0.427 181 T N -0.780 113.783 114.554 0.015 0.000 2.918 181 T HA 0.120 4.470 4.350 0.000 0.000 0.283 181 T C 0.826 175.569 174.700 0.071 0.000 1.001 181 T CA -0.530 61.586 62.100 0.026 0.000 1.041 181 T CB 1.746 70.633 68.868 0.033 0.000 1.028 181 T HN 0.539 nan 8.240 nan 0.000 0.511 182 K N 0.821 121.260 120.400 0.064 0.000 2.057 182 K HA -0.176 4.144 4.320 0.000 0.000 0.207 182 K C 1.176 177.870 176.600 0.156 0.000 1.049 182 K CA 1.679 58.035 56.287 0.116 0.000 0.931 182 K CB -0.070 32.475 32.500 0.075 0.000 0.714 182 K HN 0.453 nan 8.250 nan 0.000 0.440 183 D N 0.890 121.354 120.400 0.106 0.000 2.117 183 D HA -0.152 4.489 4.640 0.000 0.000 0.197 183 D C 1.796 178.175 176.300 0.131 0.000 0.987 183 D CA 1.287 55.346 54.000 0.098 0.000 0.829 183 D CB -0.113 40.727 40.800 0.067 0.000 0.961 183 D HN 0.402 nan 8.370 nan 0.000 0.460 184 E N -0.343 119.944 120.200 0.145 0.000 2.031 184 E HA -0.208 4.142 4.350 0.000 0.000 0.193 184 E C 2.054 178.821 176.600 0.277 0.000 0.994 184 E CA 0.703 57.214 56.400 0.185 0.000 0.800 184 E CB -0.315 29.457 29.700 0.120 0.000 0.752 184 E HN 0.302 nan 8.360 nan 0.000 0.447 185 Y N 2.184 122.565 120.300 0.134 0.000 2.181 185 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 185 Y C 1.652 177.713 175.900 0.268 0.000 1.179 185 Y CA 1.843 60.053 58.100 0.184 0.000 1.179 185 Y CB -0.046 38.434 38.460 0.033 0.000 0.973 185 Y HN 0.029 nan 8.280 nan 0.000 0.519 186 E N -0.442 119.797 120.200 0.065 0.000 2.435 186 E HA -0.055 4.295 4.350 0.000 0.000 0.195 186 E C 1.662 178.262 176.600 -0.000 0.000 1.029 186 E CA 0.256 56.629 56.400 -0.045 0.000 0.865 186 E CB -0.040 29.680 29.700 0.033 0.000 0.833 186 E HN 0.508 nan 8.360 nan 0.000 0.510 187 R N 0.359 120.915 120.500 0.094 0.000 2.335 187 R HA 0.113 4.453 4.340 0.000 0.000 0.223 187 R C -0.218 175.928 176.300 -0.257 0.000 0.940 187 R CA 0.253 56.340 56.100 -0.022 0.000 1.086 187 R CB 0.126 30.434 30.300 0.013 0.000 1.073 187 R HN 0.151 nan 8.270 nan 0.000 0.504 188 H N -2.777 116.249 119.070 -0.073 0.000 2.977 188 H HA 0.245 4.801 4.556 0.000 0.000 0.350 188 H C -0.034 175.180 175.328 -0.190 0.000 1.238 188 H CA -0.834 55.124 56.048 -0.150 0.000 1.124 188 H CB 1.384 31.023 29.762 -0.205 0.000 1.866 188 H HN -0.211 nan 8.280 nan 0.000 0.550 189 N N -0.946 117.660 118.700 -0.157 0.000 2.782 189 N HA 0.049 4.789 4.740 0.000 0.000 0.244 189 N C -0.164 175.183 175.510 -0.271 0.000 1.029 189 N CA 0.307 53.271 53.050 -0.143 0.000 0.999 189 N CB 0.758 39.186 38.487 -0.100 0.000 1.634 189 N HN 0.339 nan 8.380 nan 0.000 0.478 190 S N -0.322 115.157 115.700 -0.369 0.000 2.528 190 S HA 0.290 4.760 4.470 0.000 0.000 0.277 190 S C -1.487 172.706 174.600 -0.677 0.000 1.297 190 S CA -0.216 57.755 58.200 -0.383 0.000 1.052 190 S CB -0.156 62.904 63.200 -0.232 0.000 0.917 190 S HN 0.255 nan 8.310 nan 0.000 0.492 191 Y N 2.311 122.377 120.300 -0.390 0.000 2.329 191 Y HA 0.422 4.972 4.550 0.000 0.000 0.328 191 Y C 0.499 176.287 175.900 -0.188 0.000 0.992 191 Y CA -0.693 57.220 58.100 -0.313 0.000 1.151 191 Y CB 2.036 40.128 38.460 -0.613 0.000 1.150 191 Y HN 0.724 nan 8.280 nan 0.000 0.450 192 T N -0.174 114.434 114.554 0.089 0.000 2.900 192 T HA 0.539 4.889 4.350 0.000 0.000 0.295 192 T C -1.257 173.337 174.700 -0.177 0.000 1.044 192 T CA -0.773 61.319 62.100 -0.013 0.000 0.995 192 T CB 1.484 70.313 68.868 -0.064 0.000 1.072 192 T HN 0.738 nan 8.240 nan 0.000 0.473 193 c N 3.408 121.783 118.600 -0.376 0.000 2.281 193 c HA 0.655 5.225 4.570 0.000 0.000 0.323 193 c C -0.370 173.462 174.090 -0.430 0.000 1.270 193 c CA -0.286 55.594 56.329 -0.748 0.000 1.559 193 c CB -0.608 41.405 42.510 -0.828 0.000 2.239 193 c HN 0.984 nan 8.230 nan 0.000 0.488 194 E N 4.202 124.166 120.200 -0.393 0.000 2.155 194 E HA 0.568 4.918 4.350 0.000 0.000 0.264 194 E C -0.603 175.869 176.600 -0.214 0.000 0.886 194 E CA -0.205 56.054 56.400 -0.234 0.000 0.752 194 E CB 1.834 31.440 29.700 -0.157 0.000 1.133 194 E HN 0.826 nan 8.360 nan 0.000 0.414 195 A N 2.881 125.592 122.820 -0.181 0.000 2.304 195 A HA 0.558 4.878 4.320 0.000 0.000 0.323 195 A C -0.285 177.239 177.584 -0.099 0.000 1.195 195 A CA -0.486 51.456 52.037 -0.159 0.000 0.826 195 A CB 1.114 19.996 19.000 -0.196 0.000 1.184 195 A HN 0.458 nan 8.150 nan 0.000 0.496 196 T N 3.033 117.547 114.554 -0.066 0.000 2.786 196 T HA 0.457 4.807 4.350 0.000 0.000 0.283 196 T C -0.663 174.052 174.700 0.025 0.000 0.992 196 T CA -0.163 61.924 62.100 -0.021 0.000 0.954 196 T CB 0.378 69.233 68.868 -0.022 0.000 0.934 196 T HN 0.719 nan 8.240 nan 0.000 0.440 197 H N 1.914 120.941 119.070 -0.072 0.000 2.679 197 H HA 0.371 4.927 4.556 0.000 0.000 0.367 197 H C 0.848 176.170 175.328 -0.010 0.000 1.162 197 H CA -0.734 55.282 56.048 -0.053 0.000 1.181 197 H CB 1.907 31.624 29.762 -0.075 0.000 1.693 197 H HN 0.570 nan 8.280 nan 0.000 0.538 198 K N 0.963 121.068 120.400 -0.493 0.000 2.281 198 K HA -0.128 4.192 4.320 0.000 0.000 0.203 198 K C 1.413 177.959 176.600 -0.090 0.000 1.046 198 K CA 1.914 58.038 56.287 -0.272 0.000 0.938 198 K CB 0.007 32.314 32.500 -0.321 0.000 0.737 198 K HN 0.686 nan 8.250 nan 0.000 0.458 199 T N -2.378 112.210 114.554 0.057 0.000 3.007 199 T HA -0.043 4.308 4.350 0.000 0.000 0.270 199 T C 0.815 175.574 174.700 0.098 0.000 1.107 199 T CA 0.629 62.829 62.100 0.167 0.000 1.118 199 T CB 0.046 69.106 68.868 0.321 0.000 0.889 199 T HN 0.088 nan 8.240 nan 0.000 0.506 200 S N -0.234 115.509 115.700 0.073 0.000 2.543 200 S HA 0.429 4.900 4.470 0.000 0.000 0.274 200 S C 0.712 175.324 174.600 0.020 0.000 1.149 200 S CA -0.116 58.109 58.200 0.042 0.000 0.866 200 S CB 1.443 64.670 63.200 0.044 0.000 1.111 200 S HN 0.348 nan 8.310 nan 0.000 0.457 201 T N 0.505 115.064 114.554 0.009 0.000 3.088 201 T HA 0.207 4.557 4.350 0.000 0.000 0.259 201 T C 0.576 175.274 174.700 -0.003 0.000 1.122 201 T CA 0.165 62.265 62.100 -0.001 0.000 1.095 201 T CB -0.178 68.688 68.868 -0.002 0.000 0.930 201 T HN 0.377 nan 8.240 nan 0.000 0.508 202 S N 3.580 119.280 115.700 -0.000 0.000 2.452 202 S HA 0.463 4.933 4.470 0.000 0.000 0.284 202 S C -2.385 172.208 174.600 -0.012 0.000 1.171 202 S CA -1.057 57.139 58.200 -0.007 0.000 1.064 202 S CB 0.945 64.143 63.200 -0.005 0.000 0.967 202 S HN 0.279 nan 8.310 nan 0.000 0.484 203 P HA 0.252 nan 4.420 nan 0.000 0.272 203 P C -0.738 176.535 177.300 -0.046 0.000 1.230 203 P CA -0.309 62.767 63.100 -0.039 0.000 0.788 203 P CB 0.426 32.096 31.700 -0.051 0.000 0.949 204 I N 1.516 122.047 120.570 -0.064 0.000 2.330 204 I HA 0.275 4.445 4.170 0.000 0.000 0.289 204 I C 0.008 176.069 176.117 -0.092 0.000 1.001 204 I CA -0.894 60.365 61.300 -0.067 0.000 1.193 204 I CB 1.262 39.219 38.000 -0.071 0.000 1.345 204 I HN 0.082 nan 8.210 nan 0.000 0.461 205 V N 4.258 124.123 119.914 -0.081 0.000 2.555 205 V HA 0.697 4.817 4.120 0.000 0.000 0.302 205 V C -0.639 175.404 176.094 -0.084 0.000 1.038 205 V CA -0.524 61.718 62.300 -0.097 0.000 0.887 205 V CB 1.886 33.660 31.823 -0.081 0.000 0.991 205 V HN 0.540 nan 8.190 nan 0.000 0.434 206 K N 3.002 123.341 120.400 -0.102 0.000 2.426 206 K HA 0.852 5.172 4.320 0.000 0.000 0.251 206 K C -0.668 175.910 176.600 -0.037 0.000 0.941 206 K CA -0.208 56.037 56.287 -0.070 0.000 0.808 206 K CB 2.304 34.750 32.500 -0.090 0.000 1.265 206 K HN 1.264 nan 8.250 nan 0.000 0.432 207 S N 0.265 115.984 115.700 0.032 0.000 2.661 207 S HA 0.794 5.264 4.470 0.000 0.000 0.268 207 S C -1.189 173.547 174.600 0.227 0.000 1.162 207 S CA -0.982 57.280 58.200 0.104 0.000 0.817 207 S CB 1.167 64.367 63.200 -0.001 0.000 1.141 207 S HN 0.525 nan 8.310 nan 0.000 0.477 208 F N -0.869 119.134 119.950 0.089 0.000 2.711 208 F HA 0.691 5.219 4.527 0.000 0.000 0.313 208 F C 0.092 175.983 175.800 0.151 0.000 1.141 208 F CA -1.097 56.960 58.000 0.095 0.000 0.941 208 F CB 0.839 39.892 39.000 0.089 0.000 1.349 208 F HN 0.578 nan 8.300 nan 0.000 0.464 209 N N -0.285 118.529 118.700 0.189 0.000 2.348 209 N HA 0.151 4.891 4.740 0.000 0.000 0.183 209 N C -0.551 175.061 175.510 0.169 0.000 1.094 209 N CA -0.012 53.081 53.050 0.071 0.000 0.885 209 N CB 0.472 38.998 38.487 0.066 0.000 1.065 209 N HN 0.642 nan 8.380 nan 0.000 0.472 210 R N 1.433 122.177 120.500 0.407 0.000 3.286 210 R HA -0.263 4.077 4.340 0.000 0.000 0.524 210 R C -0.189 176.208 176.300 0.162 0.000 0.855 210 R CA 0.980 57.286 56.100 0.344 0.000 1.580 210 R CB -0.732 29.715 30.300 0.245 0.000 2.083 210 R HN 0.472 nan 8.270 nan 0.000 0.541 211 N N 0.549 119.321 118.700 0.119 0.000 2.946 211 N HA -0.299 4.441 4.740 0.000 0.000 0.223 211 N C 0.147 175.702 175.510 0.075 0.000 0.850 211 N CA 2.446 55.537 53.050 0.069 0.000 1.057 211 N CB -1.089 37.418 38.487 0.034 0.000 1.020 211 N HN 0.746 nan 8.380 nan 0.000 0.616 212 E N 1.680 121.943 120.200 0.106 0.000 2.311 212 E HA 0.282 4.632 4.350 0.000 0.000 0.198 212 E C 0.937 177.593 176.600 0.093 0.000 1.115 212 E CA 0.344 56.800 56.400 0.093 0.000 1.140 212 E CB -0.866 28.901 29.700 0.112 0.000 1.204 212 E HN 0.599 nan 8.360 nan 0.000 0.446 213 C N 0.000 119.352 119.300 0.087 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.062 59.018 0.074 0.000 1.963 213 C CB 0.000 27.771 27.740 0.051 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568