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 3oz9_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPVI MSASLGEEIT LTcSASSXSV SYMHWYQQKS GTSPKLLIYS DATA SEQUENCE TSNLASGVPS RFSGSGSGTF YSLTISSVEA EDAADYYcHQ WSGFXYTFGG DATA SEQUENCE GTKLEIQRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.913 176.000 -0.146 0.000 1.003 1 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 1 Q CB 0.000 28.793 28.738 0.092 0.000 1.108 2 I N 2.013 122.423 120.570 -0.267 0.000 2.379 2 I HA 0.149 4.320 4.170 0.000 0.000 0.290 2 I C 0.279 176.310 176.117 -0.144 0.000 1.063 2 I CA -0.289 60.902 61.300 -0.181 0.000 1.351 2 I CB 1.079 38.956 38.000 -0.205 0.000 1.410 2 I HN -0.161 nan 8.210 nan 0.000 0.505 3 V N 8.118 127.992 119.914 -0.066 0.000 2.530 3 V HA 0.224 4.344 4.120 0.000 0.000 0.282 3 V C 0.305 176.388 176.094 -0.019 0.000 1.048 3 V CA -0.354 61.931 62.300 -0.026 0.000 0.997 3 V CB 1.220 33.048 31.823 0.009 0.000 0.987 3 V HN 0.458 nan 8.190 nan 0.000 0.477 4 L N 4.738 125.957 121.223 -0.007 0.000 2.296 4 L HA 0.527 4.867 4.340 0.000 0.000 0.286 4 L C 0.074 176.968 176.870 0.039 0.000 1.023 4 L CA -0.167 54.671 54.840 -0.003 0.000 0.812 4 L CB 1.684 43.722 42.059 -0.035 0.000 1.223 4 L HN 0.565 nan 8.230 nan 0.000 0.421 5 T N 2.672 117.253 114.554 0.046 0.000 2.786 5 T HA 0.348 4.698 4.350 0.000 0.000 0.283 5 T C -0.407 174.339 174.700 0.076 0.000 0.992 5 T CA -0.552 61.590 62.100 0.070 0.000 0.954 5 T CB 1.289 70.205 68.868 0.080 0.000 0.934 5 T HN 0.473 nan 8.240 nan 0.000 0.440 6 Q N 1.951 121.803 119.800 0.087 0.000 2.347 6 Q HA 0.624 4.964 4.340 0.000 0.000 0.262 6 Q C -0.542 175.518 176.000 0.101 0.000 0.980 6 Q CA -0.533 55.331 55.803 0.101 0.000 0.867 6 Q CB 1.722 30.529 28.738 0.115 0.000 1.242 6 Q HN 0.561 nan 8.270 nan 0.000 0.453 7 S N 2.863 118.631 115.700 0.113 0.000 2.536 7 S HA 0.663 5.133 4.470 0.000 0.000 0.287 7 S C -2.507 172.158 174.600 0.107 0.000 1.101 7 S CA -1.475 56.786 58.200 0.103 0.000 0.950 7 S CB 1.185 64.448 63.200 0.105 0.000 1.056 7 S HN 0.389 nan 8.310 nan 0.000 0.481 8 P HA 0.199 nan 4.420 nan 0.000 0.274 8 P C 0.823 178.163 177.300 0.067 0.000 1.246 8 P CA -0.449 62.692 63.100 0.069 0.000 0.795 8 P CB 0.554 32.289 31.700 0.058 0.000 1.006 9 V N 0.710 120.658 119.914 0.057 0.000 2.427 9 V HA -0.101 4.020 4.120 0.000 0.000 0.248 9 V C 1.309 177.434 176.094 0.052 0.000 1.051 9 V CA 1.513 63.844 62.300 0.052 0.000 1.048 9 V CB -0.526 31.323 31.823 0.043 0.000 0.666 9 V HN 0.414 nan 8.190 nan 0.000 0.456 10 I N 0.201 120.802 120.570 0.052 0.000 2.436 10 I HA 0.435 4.605 4.170 0.000 0.000 0.289 10 I C -0.582 175.574 176.117 0.064 0.000 1.010 10 I CA -0.406 60.931 61.300 0.062 0.000 1.098 10 I CB 1.807 39.839 38.000 0.054 0.000 1.266 10 I HN 0.109 nan 8.210 nan 0.000 0.434 11 M N 6.176 125.819 119.600 0.072 0.000 2.227 11 M HA 0.385 4.865 4.480 0.000 0.000 0.335 11 M C -0.422 175.919 176.300 0.069 0.000 1.053 11 M CA 0.083 55.419 55.300 0.059 0.000 0.973 11 M CB 1.634 34.257 32.600 0.039 0.000 1.623 11 M HN 0.502 nan 8.290 nan 0.000 0.434 12 S N 3.780 119.520 115.700 0.067 0.000 2.525 12 S HA 0.891 5.361 4.470 0.000 0.000 0.278 12 S C -0.896 173.733 174.600 0.050 0.000 1.234 12 S CA -0.327 57.923 58.200 0.083 0.000 1.058 12 S CB 0.357 63.615 63.200 0.097 0.000 0.983 12 S HN 0.950 nan 8.310 nan 0.000 0.495 13 A N 3.923 126.769 122.820 0.043 0.000 2.398 13 A HA 0.678 4.998 4.320 0.000 0.000 0.301 13 A C -0.166 177.417 177.584 -0.002 0.000 1.041 13 A CA -0.685 51.355 52.037 0.006 0.000 0.711 13 A CB 1.536 20.523 19.000 -0.022 0.000 1.240 13 A HN 0.725 nan 8.150 nan 0.000 0.420 14 S N 1.330 117.023 115.700 -0.011 0.000 2.580 14 S HA 0.431 4.901 4.470 0.000 0.000 0.274 14 S C 0.347 174.923 174.600 -0.040 0.000 1.329 14 S CA -0.402 57.784 58.200 -0.023 0.000 1.036 14 S CB 0.392 63.583 63.200 -0.015 0.000 0.919 14 S HN 0.569 nan 8.310 nan 0.000 0.515 15 L N 2.165 123.359 121.223 -0.049 0.000 2.490 15 L HA 0.287 4.627 4.340 0.000 0.000 0.274 15 L C 1.552 178.394 176.870 -0.047 0.000 1.201 15 L CA 0.575 55.384 54.840 -0.051 0.000 0.869 15 L CB -0.232 41.794 42.059 -0.055 0.000 1.123 15 L HN 1.054 nan 8.230 nan 0.000 0.484 16 G N 1.183 109.952 108.800 -0.053 0.000 2.179 16 G HA2 -0.203 3.758 3.960 0.000 0.000 0.260 16 G HA3 -0.203 3.758 3.960 0.000 0.000 0.260 16 G C 0.253 175.120 174.900 -0.055 0.000 0.977 16 G CA -0.250 44.819 45.100 -0.052 0.000 0.641 16 G HN 0.545 nan 8.290 nan 0.000 0.533 17 E N 0.488 120.654 120.200 -0.057 0.000 2.280 17 E HA 0.458 4.808 4.350 0.000 0.000 0.264 17 E C 0.248 176.800 176.600 -0.079 0.000 1.064 17 E CA -0.619 55.747 56.400 -0.057 0.000 0.900 17 E CB 1.083 30.757 29.700 -0.044 0.000 1.123 17 E HN 0.528 nan 8.360 nan 0.000 0.418 18 E N 1.173 121.327 120.200 -0.077 0.000 2.283 18 E HA 0.393 4.743 4.350 0.000 0.000 0.278 18 E C -0.977 175.565 176.600 -0.096 0.000 1.027 18 E CA -0.398 55.943 56.400 -0.099 0.000 0.843 18 E CB 0.784 30.434 29.700 -0.083 0.000 1.062 18 E HN 0.284 nan 8.360 nan 0.000 0.401 19 I N 2.494 122.987 120.570 -0.129 0.000 2.769 19 I HA 0.291 4.461 4.170 0.000 0.000 0.298 19 I C -1.241 174.787 176.117 -0.148 0.000 1.128 19 I CA -0.256 60.973 61.300 -0.118 0.000 1.031 19 I CB 2.612 40.542 38.000 -0.117 0.000 1.235 19 I HN 0.412 nan 8.210 nan 0.000 0.423 20 T N 7.118 121.605 114.554 -0.112 0.000 2.815 20 T HA 0.530 4.880 4.350 0.000 0.000 0.289 20 T C -0.538 174.099 174.700 -0.106 0.000 1.000 20 T CA -0.449 61.577 62.100 -0.124 0.000 0.958 20 T CB 0.652 69.481 68.868 -0.064 0.000 0.944 20 T HN 0.282 nan 8.240 nan 0.000 0.442 21 L N 3.866 124.976 121.223 -0.188 0.000 2.334 21 L HA 0.655 4.996 4.340 0.000 0.000 0.277 21 L C 0.956 177.796 176.870 -0.048 0.000 1.075 21 L CA -0.767 54.005 54.840 -0.114 0.000 0.804 21 L CB 1.056 43.010 42.059 -0.174 0.000 1.174 21 L HN 0.695 nan 8.230 nan 0.000 0.438 22 T N -1.392 113.219 114.554 0.095 0.000 2.907 22 T HA 0.557 4.907 4.350 0.000 0.000 0.290 22 T C -0.798 173.971 174.700 0.114 0.000 1.066 22 T CA -0.788 61.342 62.100 0.050 0.000 1.012 22 T CB 2.041 70.876 68.868 -0.055 0.000 1.184 22 T HN 0.671 nan 8.240 nan 0.000 0.522 23 c N 1.782 120.302 118.600 -0.133 0.000 2.599 23 c HA 0.782 5.352 4.570 0.000 0.000 0.354 23 c C -0.281 173.673 174.090 -0.228 0.000 1.092 23 c CA -0.348 55.926 56.329 -0.091 0.000 1.280 23 c CB 0.359 42.794 42.510 -0.125 0.000 1.829 23 c HN 1.084 nan 8.230 nan 0.000 0.454 24 S N 3.901 119.573 115.700 -0.045 0.000 2.475 24 S HA 0.858 5.328 4.470 0.000 0.000 0.298 24 S C -0.096 174.558 174.600 0.090 0.000 1.119 24 S CA -0.001 58.271 58.200 0.120 0.000 1.085 24 S CB 1.224 64.608 63.200 0.306 0.000 1.028 24 S HN 1.399 nan 8.310 nan 0.000 0.489 25 A N 2.675 125.561 122.820 0.109 0.000 2.325 25 A HA 0.597 4.917 4.320 0.000 0.000 0.333 25 A C 1.058 178.675 177.584 0.054 0.000 1.155 25 A CA -0.252 51.814 52.037 0.048 0.000 0.814 25 A CB 0.941 19.956 19.000 0.025 0.000 1.206 25 A HN 1.208 nan 8.150 nan 0.000 0.482 26 S N 0.504 116.216 115.700 0.020 0.000 2.481 26 S HA 0.123 4.593 4.470 0.000 0.000 0.231 26 S C 0.787 175.394 174.600 0.012 0.000 0.996 26 S CA 0.867 59.078 58.200 0.019 0.000 0.942 26 S CB -0.666 62.538 63.200 0.005 0.000 0.768 26 S HN 1.793 nan 8.310 nan 0.000 0.520 30 V N 3.098 123.040 119.914 0.046 0.000 2.581 30 V HA 0.492 4.612 4.120 0.000 0.000 0.303 30 V C 1.380 177.453 176.094 -0.035 0.000 1.041 30 V CA -0.016 62.261 62.300 -0.038 0.000 0.907 30 V CB 1.942 33.672 31.823 -0.156 0.000 0.994 30 V HN 1.105 nan 8.190 nan 0.000 0.442 31 S N 3.643 119.285 115.700 -0.097 0.000 2.348 31 S HA 0.093 4.563 4.470 0.000 0.000 0.219 31 S C 0.167 174.444 174.600 -0.538 0.000 1.033 31 S CA 0.750 58.810 58.200 -0.233 0.000 0.974 31 S CB -0.086 63.087 63.200 -0.045 0.000 0.868 31 S HN 0.577 nan 8.310 nan 0.000 0.459 32 Y N -0.206 120.014 120.300 -0.133 0.000 2.544 32 Y HA 0.703 5.253 4.550 0.000 0.000 0.342 32 Y C -0.557 174.991 175.900 -0.587 0.000 1.062 32 Y CA -1.184 56.783 58.100 -0.221 0.000 1.023 32 Y CB 1.785 40.183 38.460 -0.103 0.000 1.308 32 Y HN 0.136 nan 8.280 nan 0.000 0.457 33 M N 3.162 122.440 119.600 -0.536 0.000 2.383 33 M HA 0.495 4.975 4.480 0.000 0.000 0.325 33 M C -1.379 174.630 176.300 -0.485 0.000 1.092 33 M CA -0.319 54.542 55.300 -0.731 0.000 0.961 33 M CB 0.958 33.010 32.600 -0.913 0.000 1.672 33 M HN 0.615 nan 8.290 nan 0.000 0.438 34 H N 1.868 120.822 119.070 -0.193 0.000 2.616 34 H HA 0.540 5.096 4.556 0.000 0.000 0.353 34 H C -1.557 173.628 175.328 -0.238 0.000 1.170 34 H CA -0.485 55.526 56.048 -0.062 0.000 1.212 34 H CB 0.934 30.721 29.762 0.042 0.000 1.653 34 H HN 0.750 nan 8.280 nan 0.000 0.537 35 W N 0.741 122.003 121.300 -0.064 0.000 2.998 35 W HA 0.426 5.087 4.660 0.000 0.000 0.335 35 W C -1.204 175.122 176.519 -0.322 0.000 1.110 35 W CA -0.551 56.781 57.345 -0.022 0.000 1.230 35 W CB 1.177 30.694 29.460 0.096 0.000 1.405 35 W HN 0.392 nan 8.180 nan 0.000 0.493 36 Y N 0.965 121.568 120.300 0.505 0.000 2.499 36 Y HA 0.448 4.998 4.550 0.000 0.000 0.347 36 Y C -0.039 176.022 175.900 0.269 0.000 0.987 36 Y CA -1.386 56.905 58.100 0.318 0.000 1.044 36 Y CB 2.121 40.718 38.460 0.228 0.000 1.245 36 Y HN 0.301 nan 8.280 nan 0.000 0.461 37 Q N 2.355 122.279 119.800 0.207 0.000 2.312 37 Q HA 0.366 4.707 4.340 0.000 0.000 0.263 37 Q C -1.455 174.514 176.000 -0.052 0.000 0.995 37 Q CA -0.870 54.857 55.803 -0.126 0.000 0.853 37 Q CB 1.761 30.380 28.738 -0.198 0.000 1.300 37 Q HN 0.797 nan 8.270 nan 0.000 0.448 38 Q N 3.713 123.444 119.800 -0.115 0.000 2.394 38 Q HA 0.313 4.653 4.340 0.000 0.000 0.261 38 Q C -1.321 174.636 176.000 -0.073 0.000 1.023 38 Q CA -0.442 55.345 55.803 -0.027 0.000 0.720 38 Q CB 1.204 29.998 28.738 0.094 0.000 1.241 38 Q HN 0.501 nan 8.270 nan 0.000 0.483 39 K N 1.122 121.486 120.400 -0.061 0.000 2.126 39 K HA 0.207 4.527 4.320 0.000 0.000 0.257 39 K C 0.041 176.634 176.600 -0.012 0.000 1.007 39 K CA -0.355 55.909 56.287 -0.039 0.000 0.928 39 K CB 1.129 33.613 32.500 -0.027 0.000 1.013 39 K HN 0.474 nan 8.250 nan 0.000 0.473 40 S N 0.607 116.308 115.700 0.001 0.000 2.626 40 S HA 0.078 4.548 4.470 0.000 0.000 0.303 40 S C 1.111 175.714 174.600 0.005 0.000 1.256 40 S CA 1.133 59.341 58.200 0.014 0.000 1.069 40 S CB -0.658 62.556 63.200 0.023 0.000 0.807 40 S HN 0.837 nan 8.310 nan 0.000 0.500 41 G N 3.164 111.968 108.800 0.006 0.000 2.162 41 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 41 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 41 G C 0.249 175.141 174.900 -0.012 0.000 0.976 41 G CA 0.790 45.889 45.100 -0.002 0.000 0.655 41 G HN 1.495 nan 8.290 nan 0.000 0.533 42 T N -2.331 112.213 114.554 -0.016 0.000 2.940 42 T HA 0.763 5.113 4.350 0.000 0.000 0.288 42 T C 0.411 175.089 174.700 -0.037 0.000 1.045 42 T CA 0.338 62.423 62.100 -0.024 0.000 1.018 42 T CB 1.976 70.832 68.868 -0.021 0.000 1.151 42 T HN 0.495 nan 8.240 nan 0.000 0.529 43 S N 2.414 118.087 115.700 -0.045 0.000 2.593 43 S HA 0.412 4.882 4.470 0.000 0.000 0.269 43 S C -2.312 172.253 174.600 -0.058 0.000 1.334 43 S CA -0.689 57.470 58.200 -0.068 0.000 1.015 43 S CB -0.105 63.054 63.200 -0.068 0.000 0.912 43 S HN 0.660 nan 8.310 nan 0.000 0.541 44 P HA 0.120 nan 4.420 nan 0.000 0.266 44 P C -0.674 176.650 177.300 0.039 0.000 1.195 44 P CA 0.058 63.132 63.100 -0.043 0.000 0.768 44 P CB 0.334 31.903 31.700 -0.218 0.000 0.838 45 K N 3.223 123.701 120.400 0.131 0.000 2.376 45 K HA 0.362 4.682 4.320 0.000 0.000 0.257 45 K C -0.877 175.857 176.600 0.223 0.000 0.939 45 K CA -1.047 55.319 56.287 0.131 0.000 0.809 45 K CB 0.897 33.418 32.500 0.035 0.000 1.121 45 K HN 0.242 nan 8.250 nan 0.000 0.425 46 L N 5.685 127.041 121.223 0.221 0.000 2.513 46 L HA 0.052 4.392 4.340 0.000 0.000 0.272 46 L C 0.093 176.956 176.870 -0.012 0.000 1.187 46 L CA 0.690 55.555 54.840 0.042 0.000 0.895 46 L CB 0.328 42.405 42.059 0.030 0.000 1.147 46 L HN 0.873 nan 8.230 nan 0.000 0.483 47 L N 5.208 126.408 121.223 -0.040 0.000 2.349 47 L HA 0.293 4.633 4.340 0.000 0.000 0.200 47 L C -0.006 176.896 176.870 0.054 0.000 1.064 47 L CA 0.050 54.863 54.840 -0.045 0.000 0.821 47 L CB 0.164 42.181 42.059 -0.071 0.000 1.027 47 L HN 0.447 nan 8.230 nan 0.000 0.476 48 I N -0.133 120.517 120.570 0.132 0.000 2.533 48 I HA 0.266 4.436 4.170 0.000 0.000 0.290 48 I C -1.163 175.126 176.117 0.288 0.000 1.056 48 I CA -0.618 60.801 61.300 0.197 0.000 1.057 48 I CB 1.813 39.952 38.000 0.231 0.000 1.240 48 I HN 0.005 nan 8.210 nan 0.000 0.423 49 Y N 1.859 122.242 120.300 0.139 0.000 2.524 49 Y HA 0.625 5.175 4.550 0.000 0.000 0.344 49 Y C 0.610 176.671 175.900 0.269 0.000 1.012 49 Y CA -1.799 56.424 58.100 0.204 0.000 1.068 49 Y CB 1.400 39.852 38.460 -0.013 0.000 1.249 49 Y HN 0.577 nan 8.280 nan 0.000 0.468 50 S N 1.687 117.679 115.700 0.487 0.000 3.706 50 S HA -0.264 4.206 4.470 0.000 0.000 0.363 50 S C 0.797 175.537 174.600 0.233 0.000 0.999 50 S CA 1.250 59.583 58.200 0.222 0.000 1.143 50 S CB -2.112 61.078 63.200 -0.016 0.000 0.902 50 S HN 1.231 nan 8.310 nan 0.000 0.476 51 T N -1.759 112.951 114.554 0.261 0.000 12.057 51 T HA -0.290 4.060 4.350 0.000 0.000 0.412 51 T C 0.958 175.800 174.700 0.238 0.000 1.495 51 T CA 1.907 64.194 62.100 0.311 0.000 2.454 51 T CB -1.441 67.657 68.868 0.383 0.000 2.808 51 T HN 0.792 nan 8.240 nan 0.000 0.847 52 S N 0.253 116.016 115.700 0.105 0.000 2.733 52 S HA 0.244 4.714 4.470 0.000 0.000 0.270 52 S C -0.042 174.513 174.600 -0.074 0.000 1.062 52 S CA -0.522 57.700 58.200 0.037 0.000 1.256 52 S CB 0.551 63.779 63.200 0.046 0.000 1.187 52 S HN 0.467 nan 8.310 nan 0.000 0.666 53 N N 2.460 121.008 118.700 -0.253 0.000 2.470 53 N HA 0.307 5.048 4.740 0.000 0.000 0.268 53 N C -0.767 174.553 175.510 -0.316 0.000 1.136 53 N CA -0.267 52.502 53.050 -0.469 0.000 0.961 53 N CB 0.583 38.353 38.487 -1.196 0.000 1.067 53 N HN 0.177 nan 8.380 nan 0.000 0.468 54 L N 2.258 123.428 121.223 -0.088 0.000 2.319 54 L HA 0.428 4.768 4.340 0.000 0.000 0.280 54 L C 0.310 177.291 176.870 0.184 0.000 1.099 54 L CA -0.445 54.427 54.840 0.052 0.000 0.828 54 L CB 0.198 42.293 42.059 0.060 0.000 1.150 54 L HN 0.632 nan 8.230 nan 0.000 0.442 55 A N 3.655 126.611 122.820 0.227 0.000 2.425 55 A HA 0.325 4.645 4.320 0.000 0.000 0.242 55 A C 0.453 178.106 177.584 0.114 0.000 1.077 55 A CA 0.060 52.234 52.037 0.228 0.000 0.781 55 A CB 0.039 19.116 19.000 0.127 0.000 1.020 55 A HN 0.819 nan 8.150 nan 0.000 0.494 56 S N 0.386 116.132 115.700 0.077 0.000 2.546 56 S HA 0.400 4.870 4.470 0.000 0.000 0.290 56 S C 1.504 176.120 174.600 0.027 0.000 1.290 56 S CA 1.142 59.369 58.200 0.046 0.000 1.069 56 S CB -0.291 62.921 63.200 0.020 0.000 0.846 56 S HN 2.443 nan 8.310 nan 0.000 0.495 57 G N 3.013 111.831 108.800 0.030 0.000 2.253 57 G HA2 -0.244 3.717 3.960 0.000 0.000 0.251 57 G HA3 -0.244 3.717 3.960 0.000 0.000 0.251 57 G C 0.168 175.082 174.900 0.023 0.000 0.998 57 G CA 0.094 45.207 45.100 0.022 0.000 0.621 57 G HN 1.037 nan 8.290 nan 0.000 0.524 58 V N 2.994 122.920 119.914 0.020 0.000 2.614 58 V HA 0.395 4.515 4.120 0.000 0.000 0.291 58 V C -1.183 174.961 176.094 0.083 0.000 1.049 58 V CA -0.995 61.306 62.300 0.002 0.000 1.038 58 V CB 1.061 32.849 31.823 -0.058 0.000 0.980 58 V HN 0.186 nan 8.190 nan 0.000 0.481 59 P HA 0.072 nan 4.420 nan 0.000 0.267 59 P C 0.727 178.167 177.300 0.233 0.000 1.200 59 P CA -0.018 63.204 63.100 0.203 0.000 0.772 59 P CB 0.462 32.328 31.700 0.276 0.000 0.855 60 S N 2.396 118.174 115.700 0.129 0.000 2.603 60 S HA -0.140 4.330 4.470 0.000 0.000 0.229 60 S C 1.388 176.023 174.600 0.058 0.000 0.972 60 S CA 0.225 58.480 58.200 0.092 0.000 0.935 60 S CB -0.728 62.501 63.200 0.048 0.000 0.769 60 S HN 0.558 nan 8.310 nan 0.000 0.536 61 R N -0.163 120.361 120.500 0.039 0.000 2.280 61 R HA 0.177 4.517 4.340 0.000 0.000 0.207 61 R C -0.523 175.618 176.300 -0.266 0.000 1.043 61 R CA 0.208 56.231 56.100 -0.127 0.000 1.006 61 R CB -0.459 29.719 30.300 -0.204 0.000 0.885 61 R HN 0.386 nan 8.270 nan 0.000 0.467 62 F N 1.855 121.783 119.950 -0.038 0.000 2.404 62 F HA 0.335 4.863 4.527 0.000 0.000 0.345 62 F C 0.453 176.211 175.800 -0.070 0.000 1.110 62 F CA -0.303 57.659 58.000 -0.063 0.000 1.130 62 F CB 1.704 40.687 39.000 -0.029 0.000 1.129 62 F HN 0.095 nan 8.300 nan 0.000 0.500 63 S N 1.232 116.952 115.700 0.033 0.000 2.607 63 S HA 0.945 5.415 4.470 0.000 0.000 0.273 63 S C -0.735 173.821 174.600 -0.074 0.000 1.148 63 S CA -0.844 57.352 58.200 -0.008 0.000 0.833 63 S CB 1.790 64.972 63.200 -0.030 0.000 1.130 63 S HN 0.929 nan 8.310 nan 0.000 0.470 64 G N 0.083 108.860 108.800 -0.039 0.000 2.563 64 G HA2 0.758 4.718 3.960 0.000 0.000 0.302 64 G HA3 0.758 4.718 3.960 0.000 0.000 0.302 64 G C -0.832 174.098 174.900 0.049 0.000 1.301 64 G CA -0.403 44.677 45.100 -0.033 0.000 0.965 64 G HN 1.645 nan 8.290 nan 0.000 0.480 65 S N -0.854 114.902 115.700 0.093 0.000 2.625 65 S HA 0.969 5.439 4.470 0.000 0.000 0.271 65 S C -0.229 174.434 174.600 0.105 0.000 1.161 65 S CA -0.090 58.161 58.200 0.086 0.000 0.820 65 S CB 1.824 65.036 63.200 0.020 0.000 1.137 65 S HN 2.514 nan 8.310 nan 0.000 0.470 66 G N -0.337 108.420 108.800 -0.072 0.000 2.352 66 G HA2 0.519 4.479 3.960 0.000 0.000 0.302 66 G HA3 0.519 4.479 3.960 0.000 0.000 0.302 66 G C -1.036 173.439 174.900 -0.708 0.000 1.370 66 G CA 0.072 44.854 45.100 -0.531 0.000 0.918 66 G HN 1.826 nan 8.290 nan 0.000 0.610 67 S N -1.313 113.810 115.700 -0.961 0.000 2.565 67 S HA 0.761 5.231 4.470 0.000 0.000 0.274 67 S C 0.872 175.292 174.600 -0.299 0.000 1.144 67 S CA 1.180 59.100 58.200 -0.466 0.000 0.849 67 S CB 0.942 64.023 63.200 -0.199 0.000 1.103 67 S HN 2.965 nan 8.310 nan 0.000 0.455 68 G N 2.710 111.482 108.800 -0.045 0.000 2.602 68 G HA2 -0.342 3.619 3.960 0.000 0.000 0.310 68 G HA3 -0.342 3.619 3.960 0.000 0.000 0.310 68 G C 0.914 175.909 174.900 0.158 0.000 1.183 68 G CA 1.512 46.638 45.100 0.043 0.000 0.979 68 G HN 2.087 nan 8.290 nan 0.000 0.545 69 T N -2.564 112.073 114.554 0.139 0.000 3.122 69 T HA 0.592 4.942 4.350 0.000 0.000 0.250 69 T C 0.130 175.020 174.700 0.317 0.000 1.067 69 T CA 0.976 63.198 62.100 0.204 0.000 0.966 69 T CB 0.120 69.078 68.868 0.150 0.000 1.002 69 T HN 0.980 nan 8.240 nan 0.000 0.542 70 F N 1.489 121.463 119.950 0.040 0.000 2.562 70 F HA 0.637 5.164 4.527 0.000 0.000 0.319 70 F C -1.679 174.040 175.800 -0.135 0.000 1.154 70 F CA -1.721 56.302 58.000 0.037 0.000 0.931 70 F CB 1.498 40.491 39.000 -0.011 0.000 1.198 70 F HN 0.036 nan 8.300 nan 0.000 0.444 71 Y N 2.051 122.158 120.300 -0.321 0.000 2.545 71 Y HA 0.684 5.234 4.550 0.000 0.000 0.348 71 Y C -0.306 175.608 175.900 0.023 0.000 1.002 71 Y CA -0.842 57.244 58.100 -0.024 0.000 1.039 71 Y CB 2.678 41.198 38.460 0.100 0.000 1.271 71 Y HN 0.399 nan 8.280 nan 0.000 0.467 72 S N 2.179 118.051 115.700 0.287 0.000 2.541 72 S HA 0.581 5.051 4.470 0.000 0.000 0.280 72 S C -1.962 172.464 174.600 -0.289 0.000 1.112 72 S CA -0.604 57.612 58.200 0.027 0.000 0.925 72 S CB 1.799 65.003 63.200 0.007 0.000 1.067 72 S HN 0.484 nan 8.310 nan 0.000 0.479 73 L N 2.962 123.736 121.223 -0.748 0.000 2.325 73 L HA 0.681 5.021 4.340 0.000 0.000 0.281 73 L C -0.689 175.886 176.870 -0.492 0.000 1.004 73 L CA 0.319 54.597 54.840 -0.935 0.000 0.823 73 L CB 1.474 42.542 42.059 -1.652 0.000 1.236 73 L HN 0.614 nan 8.230 nan 0.000 0.415 74 T N 6.326 120.684 114.554 -0.326 0.000 2.823 74 T HA 0.610 4.961 4.350 0.000 0.000 0.279 74 T C -0.220 174.301 174.700 -0.299 0.000 0.998 74 T CA -0.145 61.801 62.100 -0.255 0.000 0.994 74 T CB 0.996 69.761 68.868 -0.170 0.000 0.960 74 T HN 0.421 nan 8.240 nan 0.000 0.448 75 I N 2.790 123.148 120.570 -0.354 0.000 2.355 75 I HA 0.197 4.367 4.170 0.000 0.000 0.288 75 I C 1.509 177.435 176.117 -0.318 0.000 0.999 75 I CA -0.532 60.474 61.300 -0.490 0.000 1.163 75 I CB 1.845 39.495 38.000 -0.583 0.000 1.316 75 I HN 0.757 nan 8.210 nan 0.000 0.454 76 S N 2.783 118.316 115.700 -0.278 0.000 2.406 76 S HA -0.035 4.436 4.470 0.000 0.000 0.228 76 S C 0.897 175.408 174.600 -0.148 0.000 1.020 76 S CA 0.259 58.355 58.200 -0.174 0.000 0.965 76 S CB 0.107 63.228 63.200 -0.133 0.000 0.798 76 S HN 0.570 nan 8.310 nan 0.000 0.488 77 S N 0.897 116.495 115.700 -0.169 0.000 2.673 77 S HA 0.477 4.947 4.470 0.000 0.000 0.256 77 S C -0.761 173.754 174.600 -0.140 0.000 1.141 77 S CA -0.688 57.437 58.200 -0.126 0.000 1.109 77 S CB 1.027 64.173 63.200 -0.091 0.000 1.101 77 S HN 0.232 nan 8.310 nan 0.000 0.471 78 V N 5.092 124.927 119.914 -0.130 0.000 2.655 78 V HA 0.260 4.380 4.120 0.000 0.000 0.300 78 V C 0.499 176.548 176.094 -0.074 0.000 1.044 78 V CA 0.492 62.721 62.300 -0.119 0.000 1.095 78 V CB 0.815 32.580 31.823 -0.096 0.000 0.952 78 V HN 0.813 nan 8.190 nan 0.000 0.485 79 E N 2.458 122.628 120.200 -0.050 0.000 2.320 79 E HA 0.604 4.954 4.350 0.000 0.000 0.264 79 E C 0.855 177.454 176.600 -0.002 0.000 0.923 79 E CA -0.380 56.006 56.400 -0.022 0.000 0.796 79 E CB 1.805 31.502 29.700 -0.005 0.000 1.262 79 E HN 0.592 nan 8.360 nan 0.000 0.428 80 A N 1.406 124.219 122.820 -0.012 0.000 1.940 80 A HA -0.250 4.070 4.320 0.000 0.000 0.219 80 A C 1.807 179.398 177.584 0.012 0.000 1.176 80 A CA 2.094 54.120 52.037 -0.018 0.000 0.631 80 A CB -0.764 18.213 19.000 -0.038 0.000 0.814 80 A HN 0.763 nan 8.150 nan 0.000 0.446 81 E N -0.414 119.806 120.200 0.034 0.000 2.478 81 E HA -0.143 4.207 4.350 0.000 0.000 0.198 81 E C 0.185 176.854 176.600 0.115 0.000 1.046 81 E CA 0.925 57.360 56.400 0.058 0.000 0.870 81 E CB -0.266 29.469 29.700 0.059 0.000 0.818 81 E HN 0.468 nan 8.360 nan 0.000 0.527 82 D N 1.544 122.031 120.400 0.145 0.000 2.363 82 D HA 0.057 4.697 4.640 0.000 0.000 0.226 82 D C 0.287 176.747 176.300 0.267 0.000 1.020 82 D CA 0.552 54.711 54.000 0.265 0.000 0.892 82 D CB 0.092 41.023 40.800 0.219 0.000 0.900 82 D HN 0.310 nan 8.370 nan 0.000 0.531 83 A N 0.806 123.715 122.820 0.147 0.000 2.515 83 A HA 0.464 4.785 4.320 0.000 0.000 0.263 83 A C 0.437 178.086 177.584 0.109 0.000 1.096 83 A CA 0.476 52.590 52.037 0.128 0.000 0.769 83 A CB -0.067 18.963 19.000 0.050 0.000 1.040 83 A HN 0.215 nan 8.150 nan 0.000 0.505 84 A N 3.041 125.938 122.820 0.128 0.000 2.522 84 A HA 0.576 4.897 4.320 0.000 0.000 0.291 84 A C -1.536 176.007 177.584 -0.069 0.000 1.039 84 A CA -0.838 51.171 52.037 -0.048 0.000 0.643 84 A CB 0.484 19.320 19.000 -0.274 0.000 1.310 84 A HN 0.643 nan 8.150 nan 0.000 0.436 85 D N 0.068 120.360 120.400 -0.180 0.000 2.175 85 D HA 0.615 5.255 4.640 0.000 0.000 0.248 85 D C -1.368 174.689 176.300 -0.405 0.000 1.047 85 D CA 0.789 54.683 54.000 -0.178 0.000 0.883 85 D CB 0.956 41.680 40.800 -0.127 0.000 1.180 85 D HN 0.359 nan 8.370 nan 0.000 0.438 86 Y N 0.683 120.903 120.300 -0.134 0.000 2.425 86 Y HA 0.383 4.934 4.550 0.000 0.000 0.344 86 Y C -0.659 175.205 175.900 -0.061 0.000 0.969 86 Y CA -0.865 57.275 58.100 0.066 0.000 1.052 86 Y CB 1.439 40.016 38.460 0.195 0.000 1.215 86 Y HN 0.229 nan 8.280 nan 0.000 0.451 87 Y N 1.537 122.127 120.300 0.484 0.000 2.425 87 Y HA 0.560 5.111 4.550 0.000 0.000 0.344 87 Y C 0.086 176.170 175.900 0.306 0.000 0.969 87 Y CA -1.379 56.941 58.100 0.366 0.000 1.052 87 Y CB 1.454 40.087 38.460 0.289 0.000 1.215 87 Y HN 0.775 nan 8.280 nan 0.000 0.451 88 c N 0.710 119.362 118.600 0.087 0.000 2.335 88 c HA 0.858 5.428 4.570 0.000 0.000 0.363 88 c C -0.552 173.555 174.090 0.028 0.000 1.198 88 c CA -0.589 55.475 56.329 -0.441 0.000 2.279 88 c CB 0.850 42.703 42.510 -1.096 0.000 2.334 88 c HN 0.968 nan 8.230 nan 0.000 0.559 89 H N 0.876 119.785 119.070 -0.269 0.000 3.087 89 H HA 0.593 5.149 4.556 0.000 0.000 0.348 89 H C -0.862 174.295 175.328 -0.285 0.000 1.092 89 H CA 0.204 56.104 56.048 -0.247 0.000 1.285 89 H CB 1.393 31.210 29.762 0.093 0.000 1.875 89 H HN 1.013 nan 8.280 nan 0.000 0.512 90 Q N 2.861 122.396 119.800 -0.442 0.000 2.626 90 Q HA 0.446 4.786 4.340 0.000 0.000 0.300 90 Q C -1.833 174.044 176.000 -0.206 0.000 0.988 90 Q CA -1.083 54.478 55.803 -0.404 0.000 0.761 90 Q CB 1.989 30.507 28.738 -0.366 0.000 1.494 90 Q HN 0.608 nan 8.270 nan 0.000 0.439 91 W N 0.899 122.015 121.300 -0.307 0.000 2.683 91 W HA 0.738 5.398 4.660 0.000 0.000 0.329 91 W C -1.217 175.122 176.519 -0.301 0.000 1.037 91 W CA -0.478 56.645 57.345 -0.369 0.000 1.232 91 W CB 2.239 31.435 29.460 -0.440 0.000 1.390 91 W HN 0.667 nan 8.180 nan 0.000 0.465 92 S N 5.039 120.155 115.700 -0.973 0.000 2.461 92 S HA 0.477 4.947 4.470 0.000 0.000 0.216 92 S C 0.516 174.338 174.600 -1.297 0.000 1.201 92 S CA 0.369 57.992 58.200 -0.963 0.000 1.171 92 S CB 0.182 63.098 63.200 -0.474 0.000 1.169 92 S HN 1.578 nan 8.310 nan 0.000 0.456 93 G N 3.979 111.569 108.800 -2.017 0.000 2.708 93 G HA2 -0.262 3.698 3.960 0.000 0.000 0.229 93 G HA3 -0.262 3.698 3.960 0.000 0.000 0.229 93 G C 0.024 174.446 174.900 -0.797 0.000 1.236 93 G CA 1.009 45.481 45.100 -1.046 0.000 0.749 93 G HN 1.615 nan 8.290 nan 0.000 0.515 97 T N -0.982 113.457 114.554 -0.191 0.000 2.916 97 T HA 0.860 5.210 4.350 0.000 0.000 0.292 97 T C -1.236 173.380 174.700 -0.141 0.000 1.055 97 T CA -0.818 61.212 62.100 -0.117 0.000 1.009 97 T CB 1.912 70.657 68.868 -0.205 0.000 1.118 97 T HN 0.283 nan 8.240 nan 0.000 0.497 98 F N 0.028 120.038 119.950 0.101 0.000 2.561 98 F HA 0.690 5.217 4.527 0.000 0.000 0.321 98 F C 1.193 177.041 175.800 0.081 0.000 1.065 98 F CA -0.697 57.361 58.000 0.097 0.000 0.934 98 F CB 1.873 40.877 39.000 0.007 0.000 1.215 98 F HN 1.025 nan 8.300 nan 0.000 0.471 99 G N 0.151 109.128 108.800 0.296 0.000 2.667 99 G HA2 0.355 4.316 3.960 0.000 0.000 0.250 99 G HA3 0.355 4.316 3.960 0.000 0.000 0.250 99 G C 0.951 176.042 174.900 0.319 0.000 1.212 99 G CA -0.171 45.061 45.100 0.220 0.000 0.874 99 G HN 0.954 nan 8.290 nan 0.000 0.561 100 G N -1.218 107.713 108.800 0.220 0.000 2.744 100 G HA2 0.480 4.441 3.960 0.000 0.000 0.211 100 G HA3 0.480 4.441 3.960 0.000 0.000 0.211 100 G C 0.973 176.003 174.900 0.217 0.000 1.143 100 G CA 0.900 46.133 45.100 0.222 0.000 0.788 100 G HN 1.974 nan 8.290 nan 0.000 0.534 101 G N -1.657 107.196 108.800 0.088 0.000 2.719 101 G HA2 0.120 4.080 3.960 0.000 0.000 0.686 101 G HA3 0.120 4.080 3.960 0.000 0.000 0.686 101 G C -0.570 174.259 174.900 -0.119 0.000 1.201 101 G CA -0.371 44.526 45.100 -0.339 0.000 0.768 101 G HN 0.536 nan 8.290 nan 0.000 0.629 102 T N 2.074 116.585 114.554 -0.073 0.000 2.824 102 T HA 0.548 4.898 4.350 0.000 0.000 0.282 102 T C 0.284 175.035 174.700 0.084 0.000 0.993 102 T CA -0.587 61.541 62.100 0.047 0.000 0.967 102 T CB 1.662 70.599 68.868 0.115 0.000 0.960 102 T HN 0.712 nan 8.240 nan 0.000 0.441 103 K N 3.265 123.715 120.400 0.082 0.000 2.258 103 K HA 0.396 4.716 4.320 0.000 0.000 0.284 103 K C -0.661 176.039 176.600 0.168 0.000 1.051 103 K CA -0.756 55.605 56.287 0.125 0.000 0.923 103 K CB 0.497 33.053 32.500 0.094 0.000 1.046 103 K HN 0.324 nan 8.250 nan 0.000 0.474 104 L N 4.463 125.837 121.223 0.252 0.000 2.278 104 L HA 0.215 4.555 4.340 0.000 0.000 0.287 104 L C -0.451 176.524 176.870 0.175 0.000 1.072 104 L CA 0.449 55.407 54.840 0.197 0.000 0.819 104 L CB 0.874 43.076 42.059 0.238 0.000 1.176 104 L HN 0.628 nan 8.230 nan 0.000 0.435 105 E N 5.351 125.642 120.200 0.151 0.000 2.133 105 E HA 0.237 4.587 4.350 0.000 0.000 0.274 105 E C -0.954 175.738 176.600 0.153 0.000 0.930 105 E CA -0.766 55.747 56.400 0.188 0.000 0.770 105 E CB 1.292 31.124 29.700 0.221 0.000 1.104 105 E HN 0.433 nan 8.360 nan 0.000 0.403 106 I N 3.820 124.459 120.570 0.116 0.000 2.379 106 I HA 0.054 4.224 4.170 0.000 0.000 0.290 106 I C 0.828 176.916 176.117 -0.049 0.000 1.063 106 I CA 0.121 61.431 61.300 0.016 0.000 1.351 106 I CB 0.629 38.601 38.000 -0.047 0.000 1.410 106 I HN 0.458 nan 8.210 nan 0.000 0.505 107 Q N 7.399 127.182 119.800 -0.029 0.000 2.678 107 Q HA 0.154 4.494 4.340 0.000 0.000 0.222 107 Q C 0.334 176.194 176.000 -0.234 0.000 1.281 107 Q CA -0.532 55.238 55.803 -0.056 0.000 0.994 107 Q CB 0.262 29.057 28.738 0.094 0.000 1.452 107 Q HN 0.625 nan 8.270 nan 0.000 0.570 108 R N 0.468 120.625 120.500 -0.570 0.000 2.668 108 R HA 0.582 4.922 4.340 0.000 0.000 0.268 108 R C -0.171 175.970 176.300 -0.265 0.000 1.232 108 R CA -0.302 55.562 56.100 -0.393 0.000 1.166 108 R CB 0.295 30.342 30.300 -0.421 0.000 1.179 108 R HN 0.279 nan 8.270 nan 0.000 0.606 109 A N 1.166 123.924 122.820 -0.103 0.000 2.498 109 A HA 0.076 4.396 4.320 0.000 0.000 0.239 109 A C -0.576 177.094 177.584 0.144 0.000 1.068 109 A CA -0.360 51.694 52.037 0.028 0.000 0.766 109 A CB -0.149 18.868 19.000 0.029 0.000 1.003 109 A HN 0.726 nan 8.150 nan 0.000 0.497 110 D N 0.625 121.173 120.400 0.246 0.000 2.506 110 D HA 0.392 5.032 4.640 0.000 0.000 0.234 110 D C 0.172 176.644 176.300 0.287 0.000 1.143 110 D CA 1.603 55.820 54.000 0.362 0.000 0.871 110 D CB 0.738 41.703 40.800 0.275 0.000 1.190 110 D HN 0.748 nan 8.370 nan 0.000 0.459 111 A N 1.247 124.279 122.820 0.354 0.000 2.381 111 A HA 0.677 4.998 4.320 0.000 0.000 0.299 111 A C -0.276 177.413 177.584 0.175 0.000 1.049 111 A CA -0.683 51.493 52.037 0.231 0.000 0.715 111 A CB 1.429 20.549 19.000 0.199 0.000 1.222 111 A HN 0.556 nan 8.150 nan 0.000 0.428 112 A N 3.763 126.649 122.820 0.111 0.000 2.386 112 A HA 0.703 5.023 4.320 0.000 0.000 0.248 112 A C -2.213 175.372 177.584 0.001 0.000 1.082 112 A CA -1.165 50.885 52.037 0.022 0.000 0.789 112 A CB -0.335 18.698 19.000 0.055 0.000 1.025 112 A HN 0.609 nan 8.150 nan 0.000 0.490 113 P HA 0.243 nan 4.420 nan 0.000 0.277 113 P C -0.576 176.748 177.300 0.039 0.000 1.240 113 P CA -0.015 63.102 63.100 0.029 0.000 0.798 113 P CB 0.790 32.395 31.700 -0.158 0.000 0.979 114 T N 1.640 116.246 114.554 0.086 0.000 2.749 114 T HA 0.321 4.671 4.350 0.000 0.000 0.287 114 T C 0.036 174.781 174.700 0.075 0.000 0.970 114 T CA -0.329 61.809 62.100 0.064 0.000 0.980 114 T CB 0.455 69.364 68.868 0.069 0.000 0.924 114 T HN 0.080 nan 8.240 nan 0.000 0.456 115 V N 3.581 123.518 119.914 0.038 0.000 2.427 115 V HA 0.577 4.697 4.120 0.000 0.000 0.286 115 V C 0.076 176.189 176.094 0.033 0.000 1.034 115 V CA -0.588 61.728 62.300 0.028 0.000 0.893 115 V CB 1.751 33.550 31.823 -0.040 0.000 0.982 115 V HN 0.932 nan 8.190 nan 0.000 0.452 116 S N 4.857 120.605 115.700 0.080 0.000 2.538 116 S HA 0.692 5.162 4.470 0.000 0.000 0.288 116 S C -0.651 173.857 174.600 -0.153 0.000 1.108 116 S CA -0.407 57.784 58.200 -0.015 0.000 0.971 116 S CB 1.894 65.215 63.200 0.203 0.000 1.041 116 S HN 0.668 nan 8.310 nan 0.000 0.483 117 I N 2.626 122.949 120.570 -0.412 0.000 2.603 117 I HA 0.668 4.838 4.170 0.000 0.000 0.300 117 I C -1.894 173.803 176.117 -0.699 0.000 1.017 117 I CA -1.125 60.006 61.300 -0.282 0.000 1.098 117 I CB 1.077 39.093 38.000 0.027 0.000 1.279 117 I HN 0.584 nan 8.210 nan 0.000 0.437 118 F N 6.566 126.509 119.950 -0.012 0.000 2.562 118 F HA 0.512 5.039 4.527 0.000 0.000 0.319 118 F C -2.355 173.313 175.800 -0.219 0.000 1.154 118 F CA -2.027 55.887 58.000 -0.143 0.000 0.931 118 F CB 1.362 40.287 39.000 -0.126 0.000 1.198 118 F HN 0.239 nan 8.300 nan 0.000 0.444 119 P HA 0.213 nan 4.420 nan 0.000 0.273 119 P C -2.559 174.606 177.300 -0.225 0.000 1.250 119 P CA -1.183 61.641 63.100 -0.460 0.000 0.793 119 P CB 0.049 31.285 31.700 -0.773 0.000 1.011 120 P HA 0.015 nan 4.420 nan 0.000 0.267 120 P C -0.136 177.062 177.300 -0.170 0.000 1.200 120 P CA 0.250 63.176 63.100 -0.289 0.000 0.772 120 P CB 0.080 31.479 31.700 -0.503 0.000 0.855 121 S N 0.638 116.264 115.700 -0.123 0.000 2.592 121 S HA 0.104 4.574 4.470 0.000 0.000 0.271 121 S C 1.431 175.994 174.600 -0.063 0.000 1.326 121 S CA 0.116 58.270 58.200 -0.076 0.000 1.024 121 S CB 0.463 63.625 63.200 -0.063 0.000 0.921 121 S HN 0.481 nan 8.310 nan 0.000 0.527 122 S N 1.451 117.130 115.700 -0.036 0.000 2.383 122 S HA -0.197 4.273 4.470 0.000 0.000 0.229 122 S C 1.376 175.962 174.600 -0.022 0.000 1.030 122 S CA 1.287 59.475 58.200 -0.019 0.000 1.002 122 S CB -0.830 62.365 63.200 -0.007 0.000 0.829 122 S HN 0.812 nan 8.310 nan 0.000 0.467 123 E N 1.542 121.725 120.200 -0.028 0.000 2.058 123 E HA -0.183 4.167 4.350 0.000 0.000 0.194 123 E C 2.292 178.872 176.600 -0.033 0.000 0.997 123 E CA 1.554 57.938 56.400 -0.026 0.000 0.801 123 E CB -0.361 29.323 29.700 -0.027 0.000 0.746 123 E HN 0.745 nan 8.360 nan 0.000 0.450 124 Q N 0.204 119.974 119.800 -0.049 0.000 2.079 124 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 124 Q C 2.143 178.111 176.000 -0.053 0.000 0.974 124 Q CA 0.975 56.743 55.803 -0.059 0.000 0.840 124 Q CB -0.049 28.637 28.738 -0.087 0.000 0.898 124 Q HN 0.300 nan 8.270 nan 0.000 0.430 125 L N 0.023 121.215 121.223 -0.052 0.000 2.083 125 L HA -0.189 4.151 4.340 0.000 0.000 0.209 125 L C 2.412 179.279 176.870 -0.005 0.000 1.083 125 L CA 1.459 56.283 54.840 -0.026 0.000 0.752 125 L CB -0.512 41.545 42.059 -0.004 0.000 0.899 125 L HN 0.265 nan 8.230 nan 0.000 0.433 126 T N -1.249 113.301 114.554 -0.008 0.000 2.833 126 T HA -0.152 4.198 4.350 0.000 0.000 0.269 126 T C 1.907 176.604 174.700 -0.005 0.000 1.054 126 T CA 1.604 63.703 62.100 -0.002 0.000 1.135 126 T CB -0.098 68.767 68.868 -0.005 0.000 0.869 126 T HN 0.265 nan 8.240 nan 0.000 0.466 127 S N -0.105 115.588 115.700 -0.012 0.000 2.603 127 S HA 0.324 4.794 4.470 0.000 0.000 0.220 127 S C 1.706 176.300 174.600 -0.010 0.000 0.967 127 S CA 0.499 58.691 58.200 -0.013 0.000 0.920 127 S CB -0.061 63.127 63.200 -0.019 0.000 0.773 127 S HN 0.759 nan 8.310 nan 0.000 0.529 128 G N 0.884 109.680 108.800 -0.007 0.000 2.132 128 G HA2 -0.130 3.830 3.960 0.000 0.000 0.234 128 G HA3 -0.130 3.830 3.960 0.000 0.000 0.234 128 G C 0.151 175.047 174.900 -0.007 0.000 0.989 128 G CA -0.228 44.872 45.100 0.001 0.000 0.676 128 G HN 0.832 nan 8.290 nan 0.000 0.522 129 G N -1.244 107.539 108.800 -0.029 0.000 2.511 129 G HA2 0.906 4.866 3.960 0.000 0.000 0.318 129 G HA3 0.906 4.866 3.960 0.000 0.000 0.318 129 G C -0.388 174.451 174.900 -0.101 0.000 1.210 129 G CA -0.181 44.888 45.100 -0.052 0.000 0.969 129 G HN 1.708 nan 8.290 nan 0.000 0.484 130 A N 0.680 123.411 122.820 -0.148 0.000 2.684 130 A HA 0.667 4.987 4.320 0.000 0.000 0.289 130 A C -0.262 177.133 177.584 -0.315 0.000 1.139 130 A CA -0.427 51.426 52.037 -0.306 0.000 0.793 130 A CB 0.827 19.581 19.000 -0.410 0.000 1.334 130 A HN 0.678 nan 8.150 nan 0.000 0.408 131 S N 0.809 116.342 115.700 -0.279 0.000 2.480 131 S HA 0.581 5.051 4.470 0.000 0.000 0.286 131 S C 0.088 174.522 174.600 -0.276 0.000 1.180 131 S CA -0.453 57.594 58.200 -0.255 0.000 1.075 131 S CB 1.402 64.496 63.200 -0.176 0.000 0.996 131 S HN 0.620 nan 8.310 nan 0.000 0.487 132 V N 3.854 123.587 119.914 -0.300 0.000 2.435 132 V HA 0.493 4.613 4.120 0.000 0.000 0.290 132 V C -0.201 175.862 176.094 -0.052 0.000 1.030 132 V CA -0.667 61.541 62.300 -0.154 0.000 0.881 132 V CB 1.477 33.217 31.823 -0.138 0.000 0.983 132 V HN 0.642 nan 8.190 nan 0.000 0.445 133 V N 3.314 123.310 119.914 0.137 0.000 2.555 133 V HA 0.448 4.568 4.120 0.000 0.000 0.302 133 V C -0.315 175.907 176.094 0.213 0.000 1.038 133 V CA -0.411 61.947 62.300 0.096 0.000 0.887 133 V CB 1.869 33.572 31.823 -0.200 0.000 0.991 133 V HN 0.990 nan 8.190 nan 0.000 0.434 134 c N 5.355 124.045 118.600 0.150 0.000 2.364 134 c HA 0.669 5.239 4.570 0.000 0.000 0.324 134 c C -0.562 173.472 174.090 -0.093 0.000 1.234 134 c CA -0.758 55.570 56.329 -0.001 0.000 1.417 134 c CB 0.368 42.772 42.510 -0.176 0.000 2.101 134 c HN 0.683 nan 8.230 nan 0.000 0.466 135 F N 4.797 124.865 119.950 0.196 0.000 2.415 135 F HA 0.587 5.114 4.527 0.000 0.000 0.348 135 F C -0.001 175.841 175.800 0.070 0.000 1.119 135 F CA -0.967 57.112 58.000 0.131 0.000 1.069 135 F CB 0.926 40.036 39.000 0.185 0.000 1.124 135 F HN 0.171 nan 8.300 nan 0.000 0.472 136 L N 4.289 125.661 121.223 0.248 0.000 2.301 136 L HA 0.357 4.698 4.340 0.000 0.000 0.278 136 L C -0.464 176.610 176.870 0.341 0.000 1.022 136 L CA -0.623 54.327 54.840 0.183 0.000 0.854 136 L CB 0.570 42.634 42.059 0.009 0.000 1.226 136 L HN 0.516 nan 8.230 nan 0.000 0.429 137 N N 2.494 121.351 118.700 0.262 0.000 2.405 137 N HA 0.406 5.146 4.740 0.000 0.000 0.299 137 N C -0.486 175.118 175.510 0.158 0.000 1.075 137 N CA -0.842 52.311 53.050 0.172 0.000 0.884 137 N CB 0.774 39.311 38.487 0.083 0.000 1.194 137 N HN 0.486 nan 8.380 nan 0.000 0.491 138 N N 0.433 119.139 118.700 0.011 0.000 2.708 138 N HA -0.199 4.541 4.740 0.000 0.000 0.255 138 N C -1.510 174.035 175.510 0.057 0.000 1.046 138 N CA 0.561 53.597 53.050 -0.024 0.000 0.715 138 N CB -1.357 37.133 38.487 0.007 0.000 0.895 138 N HN 0.400 nan 8.380 nan 0.000 0.545 139 F N -1.885 118.107 119.950 0.070 0.000 2.575 139 F HA 0.852 5.379 4.527 0.000 0.000 0.330 139 F C -0.280 175.677 175.800 0.261 0.000 1.056 139 F CA -1.483 56.526 58.000 0.015 0.000 0.964 139 F CB 1.231 40.065 39.000 -0.276 0.000 1.258 139 F HN 0.013 nan 8.300 nan 0.000 0.484 140 Y N 2.103 122.641 120.300 0.397 0.000 2.480 140 Y HA 0.507 5.057 4.550 0.000 0.000 0.329 140 Y C -2.942 173.314 175.900 0.594 0.000 1.127 140 Y CA -2.230 56.159 58.100 0.482 0.000 1.037 140 Y CB 2.461 41.083 38.460 0.271 0.000 1.320 140 Y HN 0.518 nan 8.280 nan 0.000 0.446 141 P HA 0.147 nan 4.420 nan 0.000 0.297 141 P C -0.155 177.150 177.300 0.008 0.000 1.303 141 P CA -0.109 62.478 63.100 -0.855 0.000 0.753 141 P CB 1.388 32.700 31.700 -0.647 0.000 1.281 142 K N -0.719 119.522 120.400 -0.265 0.000 2.103 142 K HA -0.047 4.273 4.320 0.000 0.000 0.204 142 K C 0.253 176.972 176.600 0.197 0.000 1.052 142 K CA 0.811 56.923 56.287 -0.291 0.000 0.945 142 K CB -0.326 31.549 32.500 -1.041 0.000 0.722 142 K HN 0.378 nan 8.250 nan 0.000 0.443 143 D N 1.106 121.512 120.400 0.009 0.000 2.493 143 D HA 0.051 4.692 4.640 0.000 0.000 0.240 143 D C -0.374 176.041 176.300 0.192 0.000 1.142 143 D CA 0.806 54.831 54.000 0.041 0.000 0.872 143 D CB 0.818 41.573 40.800 -0.076 0.000 1.173 143 D HN 0.209 nan 8.370 nan 0.000 0.467 144 I N 1.960 122.698 120.570 0.279 0.000 2.842 144 I HA 0.156 4.326 4.170 0.000 0.000 0.297 144 I C -1.532 174.681 176.117 0.159 0.000 1.380 144 I CA -0.770 60.611 61.300 0.136 0.000 1.018 144 I CB 1.987 39.879 38.000 -0.180 0.000 1.311 144 I HN 0.110 nan 8.210 nan 0.000 0.439 145 N N 5.008 123.730 118.700 0.038 0.000 2.362 145 N HA 0.497 5.237 4.740 0.000 0.000 0.298 145 N C -1.375 174.110 175.510 -0.041 0.000 1.048 145 N CA -0.320 52.752 53.050 0.035 0.000 0.858 145 N CB 2.826 41.321 38.487 0.014 0.000 1.218 145 N HN 0.304 nan 8.380 nan 0.000 0.488 146 V N 1.724 121.616 119.914 -0.036 0.000 2.495 146 V HA 0.470 4.591 4.120 0.000 0.000 0.298 146 V C -0.691 175.340 176.094 -0.106 0.000 1.031 146 V CA -0.639 61.579 62.300 -0.136 0.000 0.871 146 V CB 1.543 33.256 31.823 -0.183 0.000 0.988 146 V HN 0.597 nan 8.190 nan 0.000 0.432 147 K N 5.935 126.222 120.400 -0.188 0.000 2.426 147 K HA 0.425 4.745 4.320 0.000 0.000 0.254 147 K C -1.785 174.704 176.600 -0.186 0.000 0.936 147 K CA -0.615 55.613 56.287 -0.098 0.000 0.801 147 K CB 1.357 33.822 32.500 -0.059 0.000 1.139 147 K HN 0.724 nan 8.250 nan 0.000 0.424 148 W N 3.646 124.940 121.300 -0.009 0.000 2.417 148 W HA 0.381 5.042 4.660 0.000 0.000 0.317 148 W C -0.122 176.375 176.519 -0.037 0.000 1.121 148 W CA -0.481 56.859 57.345 -0.009 0.000 1.208 148 W CB 1.379 30.847 29.460 0.012 0.000 1.253 148 W HN 0.271 nan 8.180 nan 0.000 0.533 149 K N 4.009 124.520 120.400 0.185 0.000 2.378 149 K HA 0.588 4.908 4.320 0.000 0.000 0.252 149 K C -1.010 175.563 176.600 -0.045 0.000 0.931 149 K CA -0.828 55.482 56.287 0.038 0.000 0.794 149 K CB 2.107 34.590 32.500 -0.027 0.000 1.181 149 K HN 0.339 nan 8.250 nan 0.000 0.425 150 I N 2.718 123.184 120.570 -0.174 0.000 2.382 150 I HA 0.110 4.280 4.170 0.000 0.000 0.286 150 I C -0.475 175.422 176.117 -0.367 0.000 1.002 150 I CA -0.462 60.578 61.300 -0.434 0.000 1.135 150 I CB 1.594 39.274 38.000 -0.533 0.000 1.288 150 I HN 0.672 nan 8.210 nan 0.000 0.448 151 D N 5.368 125.552 120.400 -0.359 0.000 2.792 151 D HA -0.213 4.428 4.640 0.000 0.000 0.231 151 D C 1.143 177.365 176.300 -0.129 0.000 1.160 151 D CA 1.803 55.687 54.000 -0.194 0.000 0.697 151 D CB -0.804 39.939 40.800 -0.096 0.000 1.070 151 D HN 1.150 nan 8.370 nan 0.000 0.426 152 G N -1.946 106.776 108.800 -0.130 0.000 2.195 152 G HA2 -0.265 3.696 3.960 0.000 0.000 0.246 152 G HA3 -0.265 3.696 3.960 0.000 0.000 0.246 152 G C 0.346 175.205 174.900 -0.068 0.000 0.984 152 G CA 0.364 45.414 45.100 -0.084 0.000 0.633 152 G HN 0.549 nan 8.290 nan 0.000 0.525 153 S N 0.378 116.028 115.700 -0.082 0.000 2.451 153 S HA 0.531 5.001 4.470 0.000 0.000 0.301 153 S C 0.002 174.574 174.600 -0.047 0.000 1.116 153 S CA -0.457 57.708 58.200 -0.059 0.000 1.093 153 S CB 2.108 65.271 63.200 -0.061 0.000 1.017 153 S HN 0.533 nan 8.310 nan 0.000 0.482 154 E N 1.689 121.879 120.200 -0.017 0.000 2.452 154 E HA 0.056 4.406 4.350 0.000 0.000 0.261 154 E C -0.086 176.525 176.600 0.018 0.000 0.987 154 E CA -0.091 56.319 56.400 0.016 0.000 0.926 154 E CB 0.471 30.185 29.700 0.022 0.000 0.934 154 E HN 0.355 nan 8.360 nan 0.000 0.452 155 R N 3.108 123.643 120.500 0.059 0.000 2.437 155 R HA 0.158 4.498 4.340 0.000 0.000 0.310 155 R C -0.014 176.333 176.300 0.079 0.000 0.955 155 R CA -0.084 56.041 56.100 0.041 0.000 0.851 155 R CB 1.100 31.409 30.300 0.015 0.000 1.161 155 R HN 0.655 nan 8.270 nan 0.000 0.446 156 Q N 2.090 121.919 119.800 0.049 0.000 2.431 156 Q HA 0.123 4.463 4.340 0.000 0.000 0.244 156 Q C -0.130 175.894 176.000 0.040 0.000 0.880 156 Q CA -0.023 55.818 55.803 0.063 0.000 0.954 156 Q CB 0.300 29.070 28.738 0.052 0.000 1.105 156 Q HN 0.695 nan 8.270 nan 0.000 0.558 157 N N 0.389 119.098 118.700 0.016 0.000 2.530 157 N HA 0.156 4.896 4.740 0.000 0.000 0.277 157 N C 0.800 176.295 175.510 -0.025 0.000 1.168 157 N CA 0.992 54.044 53.050 0.004 0.000 0.979 157 N CB 1.235 39.725 38.487 0.004 0.000 1.141 157 N HN 0.233 nan 8.380 nan 0.000 0.459 158 G N -0.496 108.288 108.800 -0.026 0.000 2.132 158 G HA2 -0.213 3.747 3.960 0.000 0.000 0.234 158 G HA3 -0.213 3.747 3.960 0.000 0.000 0.234 158 G C -0.573 174.274 174.900 -0.089 0.000 0.989 158 G CA 0.230 45.296 45.100 -0.058 0.000 0.676 158 G HN 0.612 nan 8.290 nan 0.000 0.522 159 V N 1.003 120.891 119.914 -0.044 0.000 2.427 159 V HA 0.730 4.850 4.120 0.000 0.000 0.286 159 V C 0.436 176.555 176.094 0.042 0.000 1.034 159 V CA -0.608 61.680 62.300 -0.019 0.000 0.893 159 V CB 1.845 33.715 31.823 0.080 0.000 0.982 159 V HN 0.485 nan 8.190 nan 0.000 0.452 160 L N 5.392 126.643 121.223 0.047 0.000 2.349 160 L HA 0.679 5.020 4.340 0.000 0.000 0.278 160 L C -0.768 176.167 176.870 0.109 0.000 0.996 160 L CA -0.266 54.619 54.840 0.075 0.000 0.825 160 L CB 1.537 43.623 42.059 0.045 0.000 1.243 160 L HN 0.576 nan 8.230 nan 0.000 0.412 161 N N 2.526 121.313 118.700 0.145 0.000 2.314 161 N HA 0.515 5.255 4.740 0.000 0.000 0.304 161 N C -1.469 174.154 175.510 0.189 0.000 1.073 161 N CA -0.458 52.671 53.050 0.131 0.000 0.822 161 N CB 2.188 40.779 38.487 0.172 0.000 1.280 161 N HN 0.496 nan 8.380 nan 0.000 0.489 162 S N 1.146 116.909 115.700 0.104 0.000 2.619 162 S HA 0.447 4.917 4.470 0.000 0.000 0.280 162 S C -1.535 173.173 174.600 0.179 0.000 1.150 162 S CA -0.738 57.596 58.200 0.223 0.000 0.978 162 S CB 0.555 63.854 63.200 0.165 0.000 1.041 162 S HN 0.395 nan 8.310 nan 0.000 0.485 163 W N 3.781 125.163 121.300 0.136 0.000 2.438 163 W HA 0.309 4.969 4.660 0.000 0.000 0.324 163 W C 0.914 177.516 176.519 0.138 0.000 1.119 163 W CA -0.637 56.802 57.345 0.156 0.000 1.221 163 W CB 1.780 31.319 29.460 0.132 0.000 1.253 163 W HN 0.772 nan 8.180 nan 0.000 0.555 164 T N -0.567 114.183 114.554 0.326 0.000 2.828 164 T HA 0.101 4.451 4.350 0.000 0.000 0.290 164 T C 0.057 174.948 174.700 0.318 0.000 1.019 164 T CA -0.623 61.617 62.100 0.233 0.000 1.031 164 T CB 1.220 70.157 68.868 0.116 0.000 1.001 164 T HN 0.178 nan 8.240 nan 0.000 0.531 165 D N 0.562 121.085 120.400 0.204 0.000 2.358 165 D HA 0.142 4.783 4.640 0.000 0.000 0.244 165 D C 0.345 176.690 176.300 0.076 0.000 1.163 165 D CA -0.276 53.846 54.000 0.203 0.000 0.945 165 D CB 0.588 41.457 40.800 0.115 0.000 1.152 165 D HN 0.693 nan 8.370 nan 0.000 0.451 166 Q N 0.873 120.656 119.800 -0.027 0.000 2.286 166 Q HA -0.058 4.282 4.340 0.000 0.000 0.290 166 Q C -0.633 175.224 176.000 -0.239 0.000 1.049 166 Q CA 0.106 55.634 55.803 -0.459 0.000 0.923 166 Q CB 0.446 28.951 28.738 -0.389 0.000 1.183 166 Q HN 0.300 nan 8.270 nan 0.000 0.383 167 D N 1.426 121.660 120.400 -0.277 0.000 2.424 167 D HA -0.004 4.636 4.640 0.000 0.000 0.244 167 D C 0.222 176.454 176.300 -0.113 0.000 1.134 167 D CA 0.277 54.185 54.000 -0.154 0.000 0.881 167 D CB 0.864 41.575 40.800 -0.149 0.000 1.191 167 D HN 0.513 nan 8.370 nan 0.000 0.445 168 S N 2.399 118.060 115.700 -0.067 0.000 2.515 168 S HA -0.045 4.425 4.470 0.000 0.000 0.231 168 S C 1.294 175.872 174.600 -0.037 0.000 0.987 168 S CA 0.610 58.787 58.200 -0.039 0.000 0.936 168 S CB 0.107 63.296 63.200 -0.018 0.000 0.766 168 S HN 0.473 nan 8.310 nan 0.000 0.528 169 K N 0.887 121.257 120.400 -0.050 0.000 2.273 169 K HA 0.043 4.363 4.320 0.000 0.000 0.206 169 K C 1.005 177.570 176.600 -0.057 0.000 1.072 169 K CA 1.114 57.375 56.287 -0.043 0.000 0.953 169 K CB 0.050 32.528 32.500 -0.037 0.000 1.043 169 K HN 0.276 nan 8.250 nan 0.000 0.477 170 D N -0.685 119.671 120.400 -0.074 0.000 2.398 170 D HA 0.064 4.705 4.640 0.000 0.000 0.210 170 D C -0.118 176.111 176.300 -0.118 0.000 1.094 170 D CA 0.009 53.960 54.000 -0.081 0.000 0.839 170 D CB 0.575 41.337 40.800 -0.064 0.000 0.963 170 D HN -0.084 nan 8.370 nan 0.000 0.506 171 S N -0.883 114.729 115.700 -0.147 0.000 3.358 171 S HA -0.203 4.267 4.470 0.000 0.000 0.309 171 S C 0.667 175.123 174.600 -0.240 0.000 1.247 171 S CA 1.156 59.233 58.200 -0.206 0.000 0.961 171 S CB -2.681 60.388 63.200 -0.218 0.000 1.074 171 S HN 0.852 nan 8.310 nan 0.000 0.625 172 T N -1.362 113.066 114.554 -0.210 0.000 2.862 172 T HA 0.725 5.075 4.350 0.000 0.000 0.276 172 T C -0.193 174.247 174.700 -0.434 0.000 0.974 172 T CA -0.563 61.432 62.100 -0.175 0.000 0.966 172 T CB 0.890 69.698 68.868 -0.100 0.000 1.072 172 T HN 0.191 nan 8.240 nan 0.000 0.538 173 Y N -0.894 119.232 120.300 -0.290 0.000 2.587 173 Y HA 0.659 5.209 4.550 0.000 0.000 0.337 173 Y C 0.510 175.949 175.900 -0.768 0.000 1.065 173 Y CA -0.842 57.000 58.100 -0.431 0.000 1.126 173 Y CB 2.619 40.840 38.460 -0.399 0.000 1.279 173 Y HN 0.777 nan 8.280 nan 0.000 0.489 174 S N 1.665 117.223 115.700 -0.237 0.000 2.595 174 S HA 0.802 5.273 4.470 0.000 0.000 0.281 174 S C -1.292 173.327 174.600 0.032 0.000 1.117 174 S CA -0.850 57.274 58.200 -0.127 0.000 0.873 174 S CB 1.874 65.050 63.200 -0.039 0.000 1.108 174 S HN 0.564 nan 8.310 nan 0.000 0.477 175 M N -0.048 119.620 119.600 0.114 0.000 2.520 175 M HA 0.786 5.266 4.480 0.000 0.000 0.283 175 M C -0.936 175.366 176.300 0.003 0.000 1.237 175 M CA -0.557 54.647 55.300 -0.161 0.000 0.885 175 M CB 1.780 33.839 32.600 -0.903 0.000 1.727 175 M HN 0.361 nan 8.290 nan 0.000 0.468 176 S N 1.003 116.713 115.700 0.018 0.000 2.473 176 S HA 0.835 5.305 4.470 0.000 0.000 0.307 176 S C -1.306 173.323 174.600 0.048 0.000 1.094 176 S CA -0.427 57.873 58.200 0.168 0.000 1.070 176 S CB 1.184 64.585 63.200 0.335 0.000 1.019 176 S HN 0.949 nan 8.310 nan 0.000 0.480 177 S N 3.131 118.879 115.700 0.079 0.000 2.519 177 S HA 0.672 5.143 4.470 0.000 0.000 0.309 177 S C -0.981 173.785 174.600 0.275 0.000 1.100 177 S CA -0.389 57.928 58.200 0.194 0.000 1.059 177 S CB 1.093 64.460 63.200 0.278 0.000 1.008 177 S HN 0.752 nan 8.310 nan 0.000 0.478 178 T N 5.195 119.836 114.554 0.144 0.000 2.809 178 T HA 0.419 4.769 4.350 0.000 0.000 0.284 178 T C -0.934 173.649 174.700 -0.195 0.000 0.992 178 T CA -0.392 61.701 62.100 -0.013 0.000 0.957 178 T CB 0.968 69.813 68.868 -0.038 0.000 0.942 178 T HN 0.531 nan 8.240 nan 0.000 0.439 179 L N 4.301 125.196 121.223 -0.547 0.000 2.265 179 L HA 0.562 4.902 4.340 0.000 0.000 0.289 179 L C -0.238 176.380 176.870 -0.420 0.000 1.033 179 L CA 0.212 54.627 54.840 -0.708 0.000 0.814 179 L CB 0.833 42.014 42.059 -1.463 0.000 1.203 179 L HN 0.526 nan 8.230 nan 0.000 0.423 180 T N 6.704 121.104 114.554 -0.257 0.000 2.758 180 T HA 0.605 4.955 4.350 0.000 0.000 0.285 180 T C -0.115 174.509 174.700 -0.126 0.000 0.981 180 T CA -0.258 61.736 62.100 -0.177 0.000 0.965 180 T CB 0.614 69.410 68.868 -0.119 0.000 0.927 180 T HN 0.457 nan 8.240 nan 0.000 0.448 181 L N 2.155 123.314 121.223 -0.107 0.000 2.286 181 L HA 0.641 4.981 4.340 0.000 0.000 0.265 181 L C 1.076 177.939 176.870 -0.012 0.000 1.012 181 L CA -1.293 53.531 54.840 -0.028 0.000 0.818 181 L CB 1.780 43.865 42.059 0.044 0.000 1.337 181 L HN 0.618 nan 8.230 nan 0.000 0.438 182 T N -3.148 111.424 114.554 0.030 0.000 2.828 182 T HA 0.114 4.464 4.350 0.000 0.000 0.290 182 T C 0.824 175.568 174.700 0.074 0.000 1.019 182 T CA -0.528 61.592 62.100 0.034 0.000 1.031 182 T CB 1.276 70.168 68.868 0.040 0.000 1.001 182 T HN 0.696 nan 8.240 nan 0.000 0.531 183 K N 0.359 120.797 120.400 0.063 0.000 2.103 183 K HA -0.184 4.136 4.320 0.000 0.000 0.207 183 K C 1.432 178.120 176.600 0.147 0.000 1.048 183 K CA 1.789 58.145 56.287 0.115 0.000 0.930 183 K CB -0.273 32.272 32.500 0.075 0.000 0.716 183 K HN 0.615 nan 8.250 nan 0.000 0.444 184 D N 0.589 121.045 120.400 0.093 0.000 2.097 184 D HA -0.171 4.469 4.640 0.000 0.000 0.195 184 D C 1.850 178.205 176.300 0.093 0.000 0.989 184 D CA 1.180 55.224 54.000 0.072 0.000 0.827 184 D CB -0.151 40.675 40.800 0.044 0.000 0.966 184 D HN 0.308 nan 8.370 nan 0.000 0.456 185 E N -0.150 120.126 120.200 0.126 0.000 2.110 185 E HA -0.207 4.143 4.350 0.000 0.000 0.193 185 E C 2.018 178.799 176.600 0.302 0.000 0.988 185 E CA 0.835 57.345 56.400 0.183 0.000 0.804 185 E CB -0.446 29.354 29.700 0.167 0.000 0.745 185 E HN 0.374 nan 8.360 nan 0.000 0.458 186 Y N 1.302 121.691 120.300 0.148 0.000 2.200 186 Y HA -0.065 4.485 4.550 0.000 0.000 0.290 186 Y C 1.599 177.627 175.900 0.213 0.000 1.137 186 Y CA 2.016 60.228 58.100 0.186 0.000 1.163 186 Y CB -0.049 38.422 38.460 0.017 0.000 0.988 186 Y HN 0.105 nan 8.280 nan 0.000 0.518 187 E N -0.335 119.880 120.200 0.025 0.000 2.418 187 E HA -0.121 4.229 4.350 0.000 0.000 0.197 187 E C 2.076 178.618 176.600 -0.097 0.000 1.026 187 E CA 0.215 56.563 56.400 -0.086 0.000 0.862 187 E CB -0.067 29.628 29.700 -0.007 0.000 0.799 187 E HN 0.439 nan 8.360 nan 0.000 0.518 188 R N 0.007 120.448 120.500 -0.099 0.000 2.189 188 R HA -0.009 4.331 4.340 0.000 0.000 0.218 188 R C 0.663 176.616 176.300 -0.577 0.000 1.074 188 R CA 0.754 56.655 56.100 -0.332 0.000 0.991 188 R CB 0.233 30.282 30.300 -0.419 0.000 0.883 188 R HN 0.213 nan 8.270 nan 0.000 0.457 189 H N -2.941 116.100 119.070 -0.049 0.000 2.908 189 H HA 0.173 4.729 4.556 0.000 0.000 0.350 189 H C -0.082 175.169 175.328 -0.129 0.000 1.217 189 H CA -0.748 55.228 56.048 -0.120 0.000 1.168 189 H CB 1.635 31.272 29.762 -0.208 0.000 1.891 189 H HN -0.140 nan 8.280 nan 0.000 0.566 190 N N -0.517 118.141 118.700 -0.070 0.000 2.677 190 N HA -0.054 4.686 4.740 0.000 0.000 0.242 190 N C -0.088 175.343 175.510 -0.132 0.000 1.044 190 N CA 0.254 53.270 53.050 -0.057 0.000 0.934 190 N CB 0.692 39.150 38.487 -0.047 0.000 1.595 190 N HN 0.327 nan 8.380 nan 0.000 0.459 191 S N -0.078 115.446 115.700 -0.294 0.000 2.475 191 S HA 0.390 4.860 4.470 0.000 0.000 0.281 191 S C -1.505 172.737 174.600 -0.597 0.000 1.198 191 S CA -0.391 57.622 58.200 -0.312 0.000 1.063 191 S CB -0.160 62.920 63.200 -0.200 0.000 0.972 191 S HN 0.224 nan 8.310 nan 0.000 0.486 192 Y N 2.724 122.767 120.300 -0.429 0.000 2.331 192 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 192 Y C 0.495 176.276 175.900 -0.198 0.000 0.960 192 Y CA -0.597 57.297 58.100 -0.344 0.000 1.130 192 Y CB 2.260 40.360 38.460 -0.600 0.000 1.164 192 Y HN 0.491 nan 8.280 nan 0.000 0.458 193 T N 2.601 117.206 114.554 0.086 0.000 2.886 193 T HA 0.323 4.673 4.350 0.000 0.000 0.292 193 T C -1.401 173.237 174.700 -0.103 0.000 1.012 193 T CA -0.584 61.514 62.100 -0.002 0.000 0.982 193 T CB 1.256 70.090 68.868 -0.057 0.000 1.018 193 T HN 0.708 nan 8.240 nan 0.000 0.451 194 c N 3.785 122.200 118.600 -0.309 0.000 2.298 194 c HA 0.623 5.193 4.570 0.000 0.000 0.323 194 c C -0.424 173.435 174.090 -0.386 0.000 1.284 194 c CA -0.399 55.526 56.329 -0.673 0.000 1.577 194 c CB -0.562 41.468 42.510 -0.800 0.000 2.249 194 c HN 0.929 nan 8.230 nan 0.000 0.497 195 E N 3.907 123.896 120.200 -0.353 0.000 2.191 195 E HA 0.583 4.934 4.350 0.000 0.000 0.263 195 E C -0.728 175.748 176.600 -0.208 0.000 0.881 195 E CA -0.289 55.983 56.400 -0.215 0.000 0.757 195 E CB 1.914 31.526 29.700 -0.146 0.000 1.147 195 E HN 0.822 nan 8.360 nan 0.000 0.414 196 A N 2.794 125.512 122.820 -0.170 0.000 2.271 196 A HA 0.506 4.826 4.320 0.000 0.000 0.317 196 A C -0.332 177.191 177.584 -0.101 0.000 1.245 196 A CA -0.495 51.446 52.037 -0.160 0.000 0.857 196 A CB 0.900 19.789 19.000 -0.186 0.000 1.175 196 A HN 0.473 nan 8.150 nan 0.000 0.512 197 T N 3.401 117.910 114.554 -0.076 0.000 2.772 197 T HA 0.468 4.818 4.350 0.000 0.000 0.288 197 T C -0.601 174.100 174.700 0.003 0.000 0.994 197 T CA -0.125 61.956 62.100 -0.033 0.000 0.951 197 T CB 0.256 69.104 68.868 -0.034 0.000 0.933 197 T HN 0.729 nan 8.240 nan 0.000 0.447 198 H N 2.032 121.044 119.070 -0.096 0.000 2.821 198 H HA 0.327 4.883 4.556 0.000 0.000 0.373 198 H C 1.011 176.315 175.328 -0.040 0.000 1.165 198 H CA -0.749 55.241 56.048 -0.095 0.000 1.154 198 H CB 1.939 31.618 29.762 -0.138 0.000 1.765 198 H HN 0.613 nan 8.280 nan 0.000 0.549 199 K N 1.092 121.112 120.400 -0.633 0.000 2.173 199 K HA -0.177 4.143 4.320 0.000 0.000 0.207 199 K C 1.267 177.794 176.600 -0.122 0.000 1.046 199 K CA 2.453 58.529 56.287 -0.350 0.000 0.929 199 K CB -0.159 32.102 32.500 -0.399 0.000 0.720 199 K HN 0.648 nan 8.250 nan 0.000 0.453 200 T N -2.231 112.343 114.554 0.034 0.000 2.962 200 T HA -0.036 4.315 4.350 0.000 0.000 0.270 200 T C 0.916 175.670 174.700 0.090 0.000 1.088 200 T CA 0.692 62.885 62.100 0.157 0.000 1.127 200 T CB -0.024 69.029 68.868 0.309 0.000 0.883 200 T HN 0.171 nan 8.240 nan 0.000 0.493 201 S N -0.146 115.592 115.700 0.063 0.000 2.537 201 S HA 0.428 4.898 4.470 0.000 0.000 0.271 201 S C 0.826 175.433 174.600 0.011 0.000 1.148 201 S CA -0.096 58.125 58.200 0.034 0.000 0.868 201 S CB 1.473 64.696 63.200 0.038 0.000 1.115 201 S HN 0.356 nan 8.310 nan 0.000 0.461 202 T N 0.511 115.066 114.554 0.003 0.000 3.085 202 T HA 0.161 4.511 4.350 0.000 0.000 0.263 202 T C 0.676 175.372 174.700 -0.007 0.000 1.127 202 T CA 0.385 62.482 62.100 -0.006 0.000 1.103 202 T CB -0.232 68.632 68.868 -0.007 0.000 0.921 202 T HN 0.363 nan 8.240 nan 0.000 0.510 203 S N 3.661 119.360 115.700 -0.002 0.000 2.499 203 S HA 0.429 4.899 4.470 0.000 0.000 0.275 203 S C -2.433 172.160 174.600 -0.012 0.000 1.257 203 S CA -1.033 57.163 58.200 -0.007 0.000 1.050 203 S CB 0.900 64.099 63.200 -0.002 0.000 0.937 203 S HN 0.312 nan 8.310 nan 0.000 0.490 204 P HA 0.272 nan 4.420 nan 0.000 0.275 204 P C -0.820 176.455 177.300 -0.041 0.000 1.228 204 P CA -0.491 62.586 63.100 -0.038 0.000 0.786 204 P CB 0.375 32.045 31.700 -0.050 0.000 0.927 205 I N 3.226 123.764 120.570 -0.054 0.000 2.304 205 I HA 0.245 4.415 4.170 0.000 0.000 0.291 205 I C 0.056 176.126 176.117 -0.077 0.000 1.018 205 I CA -0.501 60.768 61.300 -0.053 0.000 1.260 205 I CB 0.687 38.657 38.000 -0.050 0.000 1.390 205 I HN 0.048 nan 8.210 nan 0.000 0.475 206 V N 7.154 127.029 119.914 -0.066 0.000 2.715 206 V HA 0.600 4.720 4.120 0.000 0.000 0.310 206 V C 0.050 176.104 176.094 -0.067 0.000 1.054 206 V CA -0.853 61.399 62.300 -0.081 0.000 0.928 206 V CB 2.677 34.461 31.823 -0.066 0.000 1.007 206 V HN 0.554 nan 8.190 nan 0.000 0.437 207 K N 1.634 121.986 120.400 -0.080 0.000 2.464 207 K HA 0.786 5.106 4.320 0.000 0.000 0.253 207 K C -0.928 175.665 176.600 -0.011 0.000 0.933 207 K CA -0.454 55.807 56.287 -0.044 0.000 0.801 207 K CB 2.241 34.707 32.500 -0.056 0.000 1.271 207 K HN 0.711 nan 8.250 nan 0.000 0.430 208 S N 1.454 117.181 115.700 0.046 0.000 2.579 208 S HA 0.853 5.323 4.470 0.000 0.000 0.272 208 S C -1.704 173.018 174.600 0.203 0.000 1.141 208 S CA -0.718 57.525 58.200 0.072 0.000 0.843 208 S CB 0.698 63.899 63.200 0.002 0.000 1.122 208 S HN 0.450 nan 8.310 nan 0.000 0.468 209 F N 0.857 120.868 119.950 0.101 0.000 2.685 209 F HA 0.710 5.237 4.527 0.000 0.000 0.315 209 F C -1.137 174.756 175.800 0.155 0.000 1.126 209 F CA -1.068 56.993 58.000 0.102 0.000 0.950 209 F CB 0.925 39.981 39.000 0.092 0.000 1.360 209 F HN 0.367 nan 8.300 nan 0.000 0.469 210 N N 1.676 120.529 118.700 0.255 0.000 2.372 210 N HA 0.300 5.040 4.740 0.000 0.000 0.291 210 N C 0.578 176.295 175.510 0.346 0.000 1.024 210 N CA -0.692 52.451 53.050 0.155 0.000 0.873 210 N CB 2.384 40.927 38.487 0.093 0.000 1.206 210 N HN 0.884 nan 8.380 nan 0.000 0.486 211 R N 2.232 122.905 120.500 0.288 0.000 2.103 211 R HA -0.170 4.170 4.340 0.000 0.000 0.242 211 R C 0.723 177.128 176.300 0.176 0.000 1.142 211 R CA 1.826 58.099 56.100 0.287 0.000 0.960 211 R CB -0.040 30.247 30.300 -0.021 0.000 0.858 211 R HN 0.577 nan 8.270 nan 0.000 0.439 212 N N 0.574 119.336 118.700 0.104 0.000 2.485 212 N HA -0.036 4.704 4.740 0.000 0.000 0.199 212 N C -0.775 174.783 175.510 0.079 0.000 1.236 212 N CA 0.352 53.443 53.050 0.068 0.000 0.852 212 N CB 0.102 38.609 38.487 0.033 0.000 1.018 212 N HN 0.414 nan 8.380 nan 0.000 0.457 213 E N 0.000 120.271 120.200 0.118 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.461 56.400 0.101 0.000 0.976 213 E CB 0.000 29.764 29.700 0.107 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440