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 3bxc_1_E DATA FIRST_RESID 5 DATA SEQUENCE ITENMHMKLY MEGTVNNHHF KCTSEGEGKP YEGTQTMRIK VVEGGPLPFA DATA SEQUENCE FDILATSFXX XSKTFINHTQ GIPDFFKQSF PEGFTWERVT TYEDGGVLTA DATA SEQUENCE TQDTSLQDGC LIYNVKIRGV NFPSNGPVMQ KKTLGWEAST EMLYPADGGL DATA SEQUENCE EGRSDMALKL VGGGHLICNL KTTYRSKKPA KNLKMPGVYY VDRRLERIKE DATA SEQUENCE ADKETYVEQH EVAVARYCDL P 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.187 176.117 0.117 0.000 1.063 5 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 5 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 6 T N 0.516 115.121 114.554 0.085 0.000 2.938 6 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 6 T C 0.911 175.712 174.700 0.168 0.000 1.028 6 T CA -0.409 61.755 62.100 0.107 0.000 1.005 6 T CB 2.537 71.431 68.868 0.043 0.000 1.157 6 T HN 0.518 nan 8.240 nan 0.000 0.550 7 E N 0.728 120.982 120.200 0.090 0.000 2.160 7 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 7 E C 0.057 176.725 176.600 0.113 0.000 0.991 7 E CA 1.199 57.661 56.400 0.104 0.000 0.810 7 E CB -0.004 29.711 29.700 0.025 0.000 0.742 7 E HN 0.589 nan 8.360 nan 0.000 0.466 8 N N 0.481 119.225 118.700 0.072 0.000 2.399 8 N HA 0.244 4.984 4.740 -0.000 0.000 0.284 8 N C -0.885 174.634 175.510 0.015 0.000 1.025 8 N CA -0.296 52.781 53.050 0.044 0.000 0.885 8 N CB 1.567 40.062 38.487 0.014 0.000 1.339 8 N HN 0.049 nan 8.380 nan 0.000 0.487 9 M N 1.340 120.956 119.600 0.027 0.000 2.591 9 M HA 0.418 4.897 4.480 -0.000 0.000 0.306 9 M C -0.484 175.803 176.300 -0.022 0.000 1.190 9 M CA -0.609 54.715 55.300 0.040 0.000 0.889 9 M CB 2.647 35.277 32.600 0.050 0.000 1.728 9 M HN 0.366 nan 8.290 nan 0.000 0.458 10 H N 1.990 121.130 119.070 0.116 0.000 2.693 10 H HA 0.816 5.372 4.556 -0.000 0.000 0.348 10 H C -0.670 174.679 175.328 0.036 0.000 1.222 10 H CA -0.529 55.561 56.048 0.070 0.000 1.270 10 H CB 2.331 32.106 29.762 0.023 0.000 1.798 10 H HN 0.640 nan 8.280 nan 0.000 0.592 11 M N 0.063 119.727 119.600 0.107 0.000 2.426 11 M HA 0.493 4.973 4.480 -0.000 0.000 0.289 11 M C -2.055 174.184 176.300 -0.100 0.000 1.168 11 M CA -0.902 54.341 55.300 -0.096 0.000 0.933 11 M CB 2.915 35.406 32.600 -0.182 0.000 1.750 11 M HN 0.287 nan 8.290 nan 0.000 0.494 12 K N 2.257 122.555 120.400 -0.170 0.000 2.378 12 K HA 0.845 5.164 4.320 -0.000 0.000 0.252 12 K C -1.623 174.933 176.600 -0.073 0.000 0.931 12 K CA -0.725 55.508 56.287 -0.091 0.000 0.794 12 K CB 3.523 35.982 32.500 -0.069 0.000 1.181 12 K HN 0.761 nan 8.250 nan 0.000 0.425 13 L N 1.566 122.813 121.223 0.041 0.000 2.301 13 L HA 0.624 4.964 4.340 -0.000 0.000 0.264 13 L C -1.797 175.186 176.870 0.187 0.000 1.016 13 L CA -0.776 54.192 54.840 0.214 0.000 0.821 13 L CB 1.521 43.818 42.059 0.397 0.000 1.346 13 L HN 0.627 nan 8.230 nan 0.000 0.429 14 Y N 3.617 124.022 120.300 0.174 0.000 2.287 14 Y HA 0.474 5.024 4.550 -0.000 0.000 0.325 14 Y C -0.944 175.002 175.900 0.077 0.000 1.139 14 Y CA -0.740 57.429 58.100 0.115 0.000 1.167 14 Y CB 1.728 40.231 38.460 0.072 0.000 1.158 14 Y HN 0.563 nan 8.280 nan 0.000 0.434 15 M N 4.589 124.391 119.600 0.337 0.000 2.530 15 M HA 0.605 5.085 4.480 -0.000 0.000 0.307 15 M C -1.630 174.696 176.300 0.043 0.000 1.161 15 M CA -0.342 55.040 55.300 0.136 0.000 0.903 15 M CB 2.508 35.177 32.600 0.116 0.000 1.711 15 M HN 0.758 nan 8.290 nan 0.000 0.451 16 E N 2.973 123.084 120.200 -0.149 0.000 2.372 16 E HA 0.744 5.094 4.350 -0.000 0.000 0.279 16 E C -1.522 174.735 176.600 -0.571 0.000 0.946 16 E CA -0.568 55.608 56.400 -0.374 0.000 0.769 16 E CB 2.496 32.076 29.700 -0.201 0.000 1.230 16 E HN 0.956 nan 8.360 nan 0.000 0.442 17 G N 0.946 109.134 108.800 -1.020 0.000 2.335 17 G HA2 0.370 4.330 3.960 -0.000 0.000 0.291 17 G HA3 0.370 4.330 3.960 -0.000 0.000 0.291 17 G C -1.393 173.128 174.900 -0.632 0.000 1.261 17 G CA -0.347 44.336 45.100 -0.695 0.000 0.871 17 G HN 0.421 nan 8.290 nan 0.000 0.491 18 T N 0.005 114.474 114.554 -0.141 0.000 2.928 18 T HA 0.565 4.915 4.350 -0.000 0.000 0.296 18 T C -1.073 173.738 174.700 0.185 0.000 1.000 18 T CA -0.237 61.928 62.100 0.108 0.000 0.989 18 T CB 1.696 70.620 68.868 0.093 0.000 1.005 18 T HN 0.685 nan 8.240 nan 0.000 0.442 19 V N 5.037 125.100 119.914 0.248 0.000 2.350 19 V HA 0.377 4.497 4.120 -0.000 0.000 0.285 19 V C 0.004 176.139 176.094 0.069 0.000 1.014 19 V CA -0.940 61.332 62.300 -0.047 0.000 0.831 19 V CB 1.019 32.375 31.823 -0.778 0.000 1.000 19 V HN 1.012 nan 8.190 nan 0.000 0.433 20 N N 4.774 123.534 118.700 0.099 0.000 2.714 20 N HA -0.201 4.539 4.740 -0.000 0.000 0.253 20 N C 0.621 176.233 175.510 0.170 0.000 1.024 20 N CA 0.954 54.087 53.050 0.139 0.000 0.726 20 N CB -1.110 37.456 38.487 0.131 0.000 0.908 20 N HN 0.820 nan 8.380 nan 0.000 0.542 21 N N -0.972 117.822 118.700 0.156 0.000 2.714 21 N HA -0.277 4.463 4.740 -0.000 0.000 0.250 21 N C -1.094 174.531 175.510 0.191 0.000 1.117 21 N CA 1.027 54.164 53.050 0.145 0.000 0.719 21 N CB -0.915 37.634 38.487 0.104 0.000 1.081 21 N HN 0.656 nan 8.380 nan 0.000 0.557 22 H N 0.755 119.945 119.070 0.200 0.000 2.718 22 H HA 0.124 4.680 4.556 -0.000 0.000 0.295 22 H C -0.299 175.253 175.328 0.374 0.000 1.051 22 H CA -0.274 55.935 56.048 0.270 0.000 1.260 22 H CB 0.374 30.314 29.762 0.297 0.000 1.403 22 H HN 0.210 nan 8.280 nan 0.000 0.488 23 H N 6.140 125.312 119.070 0.171 0.000 2.732 23 H HA 0.146 4.702 4.556 -0.000 0.000 0.351 23 H C -0.804 174.749 175.328 0.376 0.000 1.090 23 H CA 0.392 56.548 56.048 0.180 0.000 1.431 23 H CB 0.372 30.150 29.762 0.027 0.000 1.447 23 H HN 0.549 nan 8.280 nan 0.000 0.582 24 F N 1.190 120.928 119.950 -0.354 0.000 2.741 24 F HA 0.620 5.147 4.527 -0.000 0.000 0.313 24 F C -1.932 173.785 175.800 -0.139 0.000 1.153 24 F CA -1.137 56.831 58.000 -0.053 0.000 0.931 24 F CB 1.383 40.465 39.000 0.136 0.000 1.335 24 F HN 0.321 nan 8.300 nan 0.000 0.460 25 K N 1.017 121.555 120.400 0.230 0.000 2.532 25 K HA 0.767 5.087 4.320 -0.000 0.000 0.265 25 K C -1.985 174.822 176.600 0.345 0.000 0.948 25 K CA -0.673 55.714 56.287 0.167 0.000 0.842 25 K CB 2.489 35.081 32.500 0.152 0.000 1.392 25 K HN 0.895 nan 8.250 nan 0.000 0.436 26 C N 0.373 119.876 119.300 0.339 0.000 3.241 26 C HA 0.732 5.192 4.460 -0.000 0.000 0.312 26 C C -0.386 174.776 174.990 0.287 0.000 1.350 26 C CA -0.648 58.590 59.018 0.366 0.000 1.415 26 C CB 1.960 30.036 27.740 0.560 0.000 1.770 26 C HN 0.977 nan 8.230 nan 0.000 0.466 27 T N -0.857 113.823 114.554 0.209 0.000 2.864 27 T HA 0.941 5.291 4.350 -0.000 0.000 0.299 27 T C -0.744 174.029 174.700 0.121 0.000 1.166 27 T CA -0.244 61.906 62.100 0.084 0.000 1.007 27 T CB 1.743 70.563 68.868 -0.080 0.000 1.219 27 T HN 1.658 nan 8.240 nan 0.000 0.506 28 S N -0.224 115.525 115.700 0.080 0.000 2.587 28 S HA 0.705 5.174 4.470 -0.000 0.000 0.269 28 S C -1.933 172.686 174.600 0.031 0.000 1.154 28 S CA -1.025 57.208 58.200 0.055 0.000 0.824 28 S CB 1.851 65.092 63.200 0.070 0.000 1.118 28 S HN 0.972 nan 8.310 nan 0.000 0.462 29 E N -0.358 119.853 120.200 0.019 0.000 2.393 29 E HA 0.742 5.092 4.350 -0.000 0.000 0.273 29 E C -0.389 176.225 176.600 0.025 0.000 0.918 29 E CA -1.391 55.021 56.400 0.020 0.000 0.773 29 E CB 2.267 31.979 29.700 0.020 0.000 1.275 29 E HN 1.082 nan 8.360 nan 0.000 0.451 30 G N 0.892 109.715 108.800 0.038 0.000 2.506 30 G HA2 0.456 4.416 3.960 -0.000 0.000 0.292 30 G HA3 0.456 4.416 3.960 -0.000 0.000 0.292 30 G C -1.720 173.190 174.900 0.018 0.000 1.425 30 G CA -0.674 44.433 45.100 0.012 0.000 0.788 30 G HN 0.471 nan 8.290 nan 0.000 0.490 31 E N -0.677 119.482 120.200 -0.068 0.000 2.413 31 E HA 0.788 5.138 4.350 -0.000 0.000 0.277 31 E C -0.364 176.146 176.600 -0.150 0.000 0.958 31 E CA -0.563 55.741 56.400 -0.160 0.000 0.779 31 E CB 1.777 31.301 29.700 -0.293 0.000 1.278 31 E HN 1.695 nan 8.360 nan 0.000 0.456 32 G N 0.530 109.329 108.800 -0.003 0.000 2.550 32 G HA2 0.484 4.444 3.960 -0.000 0.000 0.293 32 G HA3 0.484 4.444 3.960 -0.000 0.000 0.293 32 G C -1.567 173.558 174.900 0.375 0.000 1.402 32 G CA -0.954 44.217 45.100 0.119 0.000 0.784 32 G HN 0.279 nan 8.290 nan 0.000 0.482 33 K N 1.456 122.060 120.400 0.341 0.000 2.419 33 K HA 0.363 4.683 4.320 -0.000 0.000 0.244 33 K C -1.847 174.909 176.600 0.260 0.000 1.045 33 K CA -1.790 54.656 56.287 0.264 0.000 1.004 33 K CB 2.475 35.085 32.500 0.184 0.000 1.376 33 K HN 0.057 nan 8.250 nan 0.000 0.460 34 P HA -0.202 nan 4.420 nan 0.000 0.217 34 P C 0.204 177.352 177.300 -0.253 0.000 1.148 34 P CA 1.402 64.280 63.100 -0.370 0.000 0.834 34 P CB 0.111 31.407 31.700 -0.673 0.000 0.783 35 Y N -1.174 119.135 120.300 0.014 0.000 2.500 35 Y HA 0.101 4.651 4.550 -0.000 0.000 0.270 35 Y C 1.835 177.774 175.900 0.065 0.000 1.134 35 Y CA 0.502 58.627 58.100 0.041 0.000 1.293 35 Y CB -0.315 38.159 38.460 0.023 0.000 1.063 35 Y HN 0.039 nan 8.280 nan 0.000 0.534 36 E N -0.771 119.550 120.200 0.202 0.000 2.481 36 E HA 0.187 4.536 4.350 -0.000 0.000 0.198 36 E C 1.487 178.164 176.600 0.128 0.000 1.027 36 E CA 0.405 56.895 56.400 0.150 0.000 0.900 36 E CB 0.392 30.175 29.700 0.139 0.000 0.993 36 E HN 0.437 nan 8.360 nan 0.000 0.482 37 G N 2.576 111.459 108.800 0.137 0.000 2.166 37 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 37 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 37 G C 0.542 175.510 174.900 0.113 0.000 0.986 37 G CA 0.972 46.150 45.100 0.129 0.000 0.683 37 G HN 0.390 nan 8.290 nan 0.000 0.527 38 T N -2.089 112.542 114.554 0.128 0.000 2.928 38 T HA 0.711 5.061 4.350 -0.000 0.000 0.284 38 T C -0.348 174.322 174.700 -0.049 0.000 1.008 38 T CA 0.345 62.455 62.100 0.016 0.000 1.057 38 T CB 2.053 70.990 68.868 0.115 0.000 1.018 38 T HN 1.413 nan 8.240 nan 0.000 0.493 39 Q N -0.009 119.598 119.800 -0.323 0.000 2.594 39 Q HA 0.569 4.909 4.340 -0.000 0.000 0.278 39 Q C -1.796 174.007 176.000 -0.328 0.000 0.961 39 Q CA -1.075 54.497 55.803 -0.384 0.000 0.844 39 Q CB 1.361 29.693 28.738 -0.677 0.000 1.475 39 Q HN 0.618 nan 8.270 nan 0.000 0.389 40 T N 1.801 116.245 114.554 -0.182 0.000 2.876 40 T HA 0.737 5.087 4.350 -0.000 0.000 0.289 40 T C -1.170 173.482 174.700 -0.080 0.000 1.014 40 T CA -0.623 61.447 62.100 -0.050 0.000 0.986 40 T CB 1.451 70.353 68.868 0.056 0.000 1.021 40 T HN 0.654 nan 8.240 nan 0.000 0.458 41 M N 2.469 122.032 119.600 -0.063 0.000 2.224 41 M HA 0.475 4.955 4.480 -0.000 0.000 0.281 41 M C -1.511 174.717 176.300 -0.122 0.000 1.025 41 M CA -0.391 54.866 55.300 -0.072 0.000 0.954 41 M CB 1.658 34.224 32.600 -0.058 0.000 1.639 41 M HN 0.423 nan 8.290 nan 0.000 0.461 42 R N 5.089 125.528 120.500 -0.101 0.000 2.265 42 R HA 0.732 5.072 4.340 -0.000 0.000 0.328 42 R C -1.176 175.005 176.300 -0.199 0.000 0.969 42 R CA -0.336 55.661 56.100 -0.170 0.000 0.832 42 R CB 0.973 31.273 30.300 -0.001 0.000 1.139 42 R HN 0.672 nan 8.270 nan 0.000 0.457 43 I N 2.582 122.906 120.570 -0.411 0.000 2.493 43 I HA 0.397 4.567 4.170 -0.000 0.000 0.298 43 I C -0.247 175.747 176.117 -0.205 0.000 0.998 43 I CA -0.851 60.279 61.300 -0.285 0.000 1.137 43 I CB 1.898 39.633 38.000 -0.442 0.000 1.310 43 I HN 0.332 nan 8.210 nan 0.000 0.445 44 K N 4.339 124.749 120.400 0.015 0.000 2.371 44 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 44 K C -1.314 175.381 176.600 0.158 0.000 0.934 44 K CA -0.872 55.474 56.287 0.099 0.000 0.798 44 K CB 2.835 35.422 32.500 0.144 0.000 1.204 44 K HN 0.209 nan 8.250 nan 0.000 0.427 45 V N 3.462 123.469 119.914 0.155 0.000 2.356 45 V HA -0.005 4.115 4.120 -0.000 0.000 0.258 45 V C 1.028 177.224 176.094 0.169 0.000 1.065 45 V CA -0.218 62.203 62.300 0.202 0.000 0.935 45 V CB 0.622 32.543 31.823 0.164 0.000 1.061 45 V HN 0.738 nan 8.190 nan 0.000 0.484 46 V N 1.246 121.270 119.914 0.184 0.000 3.649 46 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 46 V C 0.512 176.702 176.094 0.160 0.000 1.281 46 V CA 0.610 63.000 62.300 0.149 0.000 1.143 46 V CB -0.502 31.401 31.823 0.134 0.000 0.892 46 V HN 0.835 nan 8.190 nan 0.000 0.441 47 E N -0.845 119.475 120.200 0.200 0.000 2.378 47 E HA 0.494 4.844 4.350 -0.000 0.000 0.283 47 E C 0.408 177.171 176.600 0.271 0.000 0.979 47 E CA -0.128 56.400 56.400 0.214 0.000 0.795 47 E CB 1.741 31.581 29.700 0.235 0.000 1.221 47 E HN 0.333 nan 8.360 nan 0.000 0.428 48 G N 1.656 110.610 108.800 0.257 0.000 2.176 48 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 48 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 48 G C 0.453 175.499 174.900 0.243 0.000 0.979 48 G CA -0.027 45.267 45.100 0.324 0.000 0.641 48 G HN 0.704 nan 8.290 nan 0.000 0.530 49 G N 0.557 109.451 108.800 0.157 0.000 2.467 49 G HA2 0.600 4.560 3.960 -0.000 0.000 0.257 49 G HA3 0.600 4.560 3.960 -0.000 0.000 0.257 49 G C -1.483 173.450 174.900 0.055 0.000 1.227 49 G CA -0.320 44.825 45.100 0.074 0.000 0.835 49 G HN 0.307 nan 8.290 nan 0.000 0.556 50 P HA 0.324 nan 4.420 nan 0.000 0.278 50 P C -0.110 177.097 177.300 -0.156 0.000 1.238 50 P CA -0.635 62.428 63.100 -0.062 0.000 0.794 50 P CB 1.008 32.668 31.700 -0.067 0.000 0.955 51 L N 3.784 124.826 121.223 -0.302 0.000 2.416 51 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 51 L C -1.382 175.125 176.870 -0.606 0.000 1.161 51 L CA -1.451 52.998 54.840 -0.650 0.000 0.845 51 L CB 0.338 41.724 42.059 -1.122 0.000 1.119 51 L HN 0.306 nan 8.230 nan 0.000 0.464 52 P HA 0.018 nan 4.420 nan 0.000 0.245 52 P C -0.698 176.471 177.300 -0.219 0.000 1.212 52 P CA 0.537 63.426 63.100 -0.352 0.000 0.774 52 P CB -0.041 31.469 31.700 -0.316 0.000 0.999 53 F N -2.544 117.255 119.950 -0.252 0.000 2.603 53 F HA 0.820 5.347 4.527 -0.000 0.000 0.317 53 F C -0.287 175.397 175.800 -0.194 0.000 1.066 53 F CA -2.828 55.026 58.000 -0.244 0.000 0.941 53 F CB 0.399 39.191 39.000 -0.347 0.000 1.291 53 F HN -0.274 nan 8.300 nan 0.000 0.472 54 A N 1.956 124.838 122.820 0.103 0.000 2.565 54 A HA 0.123 4.443 4.320 -0.000 0.000 0.237 54 A C 0.477 178.171 177.584 0.183 0.000 1.053 54 A CA -0.069 52.009 52.037 0.068 0.000 0.755 54 A CB -0.526 18.485 19.000 0.017 0.000 0.980 54 A HN 0.999 nan 8.150 nan 0.000 0.506 55 F N 1.331 121.276 119.950 -0.008 0.000 2.407 55 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 55 F C 1.561 177.470 175.800 0.181 0.000 1.097 55 F CA 1.763 59.793 58.000 0.051 0.000 1.422 55 F CB 0.140 39.123 39.000 -0.029 0.000 1.067 55 F HN 0.718 nan 8.300 nan 0.000 0.539 56 D N 1.149 121.725 120.400 0.294 0.000 2.190 56 D HA -0.233 4.406 4.640 -0.000 0.000 0.200 56 D C 2.310 178.919 176.300 0.514 0.000 0.992 56 D CA 1.910 56.126 54.000 0.360 0.000 0.854 56 D CB -0.451 40.389 40.800 0.066 0.000 0.936 56 D HN 0.585 nan 8.370 nan 0.000 0.462 57 I N -1.893 118.858 120.570 0.302 0.000 2.756 57 I HA -0.119 4.051 4.170 -0.000 0.000 0.262 57 I C 1.754 177.955 176.117 0.141 0.000 1.225 57 I CA 0.816 62.307 61.300 0.318 0.000 1.472 57 I CB -0.292 37.728 38.000 0.033 0.000 1.094 57 I HN -0.106 nan 8.210 nan 0.000 0.454 58 L N 0.978 122.188 121.223 -0.022 0.000 2.529 58 L HA 0.262 4.602 4.340 -0.000 0.000 0.223 58 L C 2.937 179.861 176.870 0.090 0.000 1.113 58 L CA 0.474 55.256 54.840 -0.097 0.000 0.861 58 L CB -0.635 41.242 42.059 -0.304 0.000 1.012 58 L HN 0.258 nan 8.230 nan 0.000 0.461 59 A N 1.442 124.405 122.820 0.239 0.000 1.881 59 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 59 A C 2.438 180.162 177.584 0.234 0.000 1.215 59 A CA 2.991 55.252 52.037 0.373 0.000 0.648 59 A CB -1.316 17.918 19.000 0.390 0.000 0.832 59 A HN 0.507 nan 8.150 nan 0.000 0.455 60 T N -3.230 111.321 114.554 -0.006 0.000 3.025 60 T HA -0.007 4.342 4.350 -0.000 0.000 0.270 60 T C 1.516 176.176 174.700 -0.066 0.000 1.126 60 T CA 1.606 63.632 62.100 -0.124 0.000 1.105 60 T CB -0.344 68.345 68.868 -0.299 0.000 0.884 60 T HN 0.259 nan 8.240 nan 0.000 0.522 61 S N 0.199 115.900 115.700 0.003 0.000 2.558 61 S HA 0.364 4.834 4.470 -0.000 0.000 0.217 61 S C 0.140 174.737 174.600 -0.006 0.000 0.975 61 S CA -0.407 57.833 58.200 0.067 0.000 0.912 61 S CB -0.251 62.916 63.200 -0.055 0.000 0.776 61 S HN 0.521 nan 8.310 nan 0.000 0.526 67 K N 0.682 121.117 120.400 0.060 0.000 2.442 67 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 67 K C 1.493 177.950 176.600 -0.239 0.000 1.042 67 K CA 1.100 57.149 56.287 -0.398 0.000 0.958 67 K CB -0.611 31.173 32.500 -1.194 0.000 0.766 67 K HN 0.596 nan 8.250 nan 0.000 0.474 68 T N 0.172 114.858 114.554 0.219 0.000 3.055 68 T HA 0.030 4.380 4.350 -0.000 0.000 0.265 68 T C 0.549 175.171 174.700 -0.129 0.000 1.111 68 T CA 0.418 62.615 62.100 0.162 0.000 1.118 68 T CB -0.151 68.872 68.868 0.259 0.000 0.909 68 T HN 0.033 nan 8.240 nan 0.000 0.501 69 F N 1.870 121.849 119.950 0.047 0.000 2.753 69 F HA 0.474 5.001 4.527 -0.000 0.000 0.314 69 F C 0.059 175.856 175.800 -0.007 0.000 1.215 69 F CA -1.002 57.003 58.000 0.009 0.000 1.243 69 F CB -0.365 38.647 39.000 0.019 0.000 1.400 69 F HN 0.027 nan 8.300 nan 0.000 0.548 70 I N 0.954 121.592 120.570 0.113 0.000 2.418 70 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 70 I C -0.069 176.146 176.117 0.164 0.000 1.008 70 I CA -1.020 60.352 61.300 0.121 0.000 1.104 70 I CB 1.351 39.446 38.000 0.158 0.000 1.264 70 I HN 0.045 nan 8.210 nan 0.000 0.438 71 N N 5.498 124.249 118.700 0.085 0.000 2.416 71 N HA -0.018 4.722 4.740 -0.000 0.000 0.271 71 N C -0.529 175.008 175.510 0.045 0.000 1.245 71 N CA 0.278 53.385 53.050 0.095 0.000 0.940 71 N CB 0.090 38.623 38.487 0.076 0.000 1.175 71 N HN 0.389 nan 8.380 nan 0.000 0.483 72 H N 1.572 120.648 119.070 0.011 0.000 2.788 72 H HA 0.182 4.738 4.556 -0.000 0.000 0.254 72 H C 0.585 175.908 175.328 -0.009 0.000 1.541 72 H CA -0.357 55.671 56.048 -0.032 0.000 1.295 72 H CB 0.021 29.740 29.762 -0.072 0.000 1.592 72 H HN 0.490 nan 8.280 nan 0.000 0.545 73 T N -1.060 113.524 114.554 0.049 0.000 2.885 73 T HA -0.003 4.347 4.350 -0.000 0.000 0.356 73 T C 0.807 175.528 174.700 0.035 0.000 1.137 73 T CA -0.890 61.241 62.100 0.052 0.000 1.014 73 T CB 0.395 69.287 68.868 0.039 0.000 1.410 73 T HN 0.657 nan 8.240 nan 0.000 0.532 74 Q N -0.095 119.736 119.800 0.053 0.000 2.437 74 Q HA -0.197 4.143 4.340 -0.000 0.000 0.274 74 Q C 0.934 176.991 176.000 0.095 0.000 1.165 74 Q CA 0.427 56.279 55.803 0.082 0.000 0.925 74 Q CB -2.150 26.657 28.738 0.115 0.000 1.327 74 Q HN 1.338 nan 8.270 nan 0.000 0.505 75 G N 0.723 109.566 108.800 0.071 0.000 2.451 75 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.296 75 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.296 75 G C 0.239 175.181 174.900 0.070 0.000 0.922 75 G CA 0.761 45.901 45.100 0.066 0.000 1.074 75 G HN 0.569 nan 8.290 nan 0.000 0.509 76 I N 0.627 121.204 120.570 0.012 0.000 2.496 76 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 76 I C -1.664 174.400 176.117 -0.088 0.000 1.080 76 I CA -2.068 59.162 61.300 -0.117 0.000 1.404 76 I CB 0.916 38.630 38.000 -0.476 0.000 1.403 76 I HN -0.056 nan 8.210 nan 0.000 0.539 77 P HA -0.017 nan 4.420 nan 0.000 0.265 77 P C -0.683 176.488 177.300 -0.214 0.000 1.222 77 P CA -0.036 63.001 63.100 -0.105 0.000 0.767 77 P CB 0.290 31.957 31.700 -0.055 0.000 0.801 78 D N 3.172 123.398 120.400 -0.290 0.000 2.422 78 D HA 0.023 4.663 4.640 -0.000 0.000 0.227 78 D C 0.616 176.695 176.300 -0.368 0.000 1.190 78 D CA -0.364 53.296 54.000 -0.567 0.000 0.905 78 D CB -0.025 40.452 40.800 -0.538 0.000 1.034 78 D HN 0.264 nan 8.370 nan 0.000 0.507 79 F N 3.522 123.102 119.950 -0.616 0.000 2.365 79 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 79 F C 0.833 176.159 175.800 -0.791 0.000 1.090 79 F CA 1.225 58.802 58.000 -0.705 0.000 1.408 79 F CB 0.055 38.530 39.000 -0.875 0.000 1.060 79 F HN 0.271 nan 8.300 nan 0.000 0.534 80 F N 0.353 120.153 119.950 -0.251 0.000 2.317 80 F HA 0.096 4.623 4.527 -0.000 0.000 0.290 80 F C 2.195 177.947 175.800 -0.081 0.000 1.075 80 F CA 0.602 58.380 58.000 -0.370 0.000 1.380 80 F CB -0.593 38.199 39.000 -0.346 0.000 1.093 80 F HN -0.321 nan 8.300 nan 0.000 0.524 81 K N 0.317 120.786 120.400 0.115 0.000 2.148 81 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 81 K C 1.896 178.585 176.600 0.148 0.000 1.050 81 K CA 1.068 57.474 56.287 0.197 0.000 0.942 81 K CB -0.269 32.227 32.500 -0.008 0.000 0.724 81 K HN 0.378 nan 8.250 nan 0.000 0.446 82 Q N 0.173 119.933 119.800 -0.066 0.000 2.230 82 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 82 Q C 1.714 177.618 176.000 -0.161 0.000 0.963 82 Q CA 0.872 56.610 55.803 -0.108 0.000 0.866 82 Q CB 0.187 28.808 28.738 -0.195 0.000 0.931 82 Q HN 0.158 nan 8.270 nan 0.000 0.452 83 S N 0.173 115.684 115.700 -0.313 0.000 2.547 83 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 83 S C 0.122 174.519 174.600 -0.338 0.000 0.980 83 S CA 0.439 58.398 58.200 -0.400 0.000 0.941 83 S CB -0.072 62.850 63.200 -0.464 0.000 0.763 83 S HN 0.164 nan 8.310 nan 0.000 0.532 84 F N 1.362 121.322 119.950 0.017 0.000 2.377 84 F HA 0.323 4.850 4.527 -0.000 0.000 0.328 84 F C -1.528 174.276 175.800 0.006 0.000 1.094 84 F CA -2.289 55.728 58.000 0.029 0.000 1.093 84 F CB 0.663 39.690 39.000 0.044 0.000 1.214 84 F HN -0.100 nan 8.300 nan 0.000 0.518 85 P HA 0.048 nan 4.420 nan 0.000 0.251 85 P C 0.565 178.003 177.300 0.231 0.000 1.223 85 P CA 0.529 63.812 63.100 0.305 0.000 0.796 85 P CB 0.202 31.996 31.700 0.156 0.000 1.068 86 E N 0.365 120.614 120.200 0.083 0.000 2.160 86 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 86 E C 1.405 177.981 176.600 -0.040 0.000 0.991 86 E CA 1.292 57.700 56.400 0.012 0.000 0.810 86 E CB -0.803 28.880 29.700 -0.029 0.000 0.742 86 E HN 0.272 nan 8.360 nan 0.000 0.466 87 G N -0.314 108.352 108.800 -0.223 0.000 2.681 87 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 87 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 87 G C -0.351 174.404 174.900 -0.242 0.000 1.353 87 G CA -0.330 44.479 45.100 -0.485 0.000 0.872 87 G HN 0.393 nan 8.290 nan 0.000 0.557 88 F N -2.493 117.367 119.950 -0.150 0.000 2.711 88 F HA 0.881 5.408 4.527 -0.000 0.000 0.313 88 F C 0.080 175.934 175.800 0.091 0.000 1.141 88 F CA -0.375 57.623 58.000 -0.004 0.000 0.941 88 F CB 1.328 40.385 39.000 0.095 0.000 1.349 88 F HN 1.219 nan 8.300 nan 0.000 0.464 89 T N -1.277 113.518 114.554 0.403 0.000 2.930 89 T HA 0.741 5.091 4.350 -0.000 0.000 0.290 89 T C -1.322 173.656 174.700 0.463 0.000 1.052 89 T CA -0.627 61.606 62.100 0.222 0.000 1.017 89 T CB 2.152 71.056 68.868 0.061 0.000 1.137 89 T HN 1.156 nan 8.240 nan 0.000 0.511 90 W N -0.061 121.366 121.300 0.212 0.000 3.031 90 W HA 0.826 5.485 4.660 -0.000 0.000 0.337 90 W C -1.456 175.029 176.519 -0.057 0.000 1.187 90 W CA -1.044 56.337 57.345 0.060 0.000 1.166 90 W CB 1.087 30.584 29.460 0.061 0.000 1.437 90 W HN 0.716 nan 8.180 nan 0.000 0.551 91 E N 1.234 121.601 120.200 0.277 0.000 2.343 91 E HA 0.608 4.958 4.350 -0.000 0.000 0.270 91 E C -1.320 175.379 176.600 0.165 0.000 0.895 91 E CA -1.025 55.489 56.400 0.191 0.000 0.767 91 E CB 3.455 33.177 29.700 0.037 0.000 1.248 91 E HN 0.407 nan 8.360 nan 0.000 0.440 92 R N 1.478 122.078 120.500 0.167 0.000 2.566 92 R HA 0.539 4.879 4.340 -0.000 0.000 0.271 92 R C -2.086 174.236 176.300 0.036 0.000 1.071 92 R CA -0.680 55.446 56.100 0.044 0.000 0.915 92 R CB 1.881 32.181 30.300 -0.001 0.000 1.228 92 R HN 0.377 nan 8.270 nan 0.000 0.449 93 V N 3.937 123.843 119.914 -0.013 0.000 2.378 93 V HA 0.526 4.645 4.120 -0.000 0.000 0.288 93 V C -1.077 174.999 176.094 -0.031 0.000 1.016 93 V CA -0.030 62.268 62.300 -0.004 0.000 0.840 93 V CB 1.853 33.671 31.823 -0.009 0.000 0.994 93 V HN 0.861 nan 8.190 nan 0.000 0.431 94 T N 5.260 119.808 114.554 -0.009 0.000 2.771 94 T HA 0.455 4.805 4.350 -0.000 0.000 0.281 94 T C -0.148 174.517 174.700 -0.059 0.000 0.982 94 T CA -0.143 61.915 62.100 -0.070 0.000 0.978 94 T CB 1.068 69.903 68.868 -0.056 0.000 0.930 94 T HN 0.773 nan 8.240 nan 0.000 0.447 95 T N 4.114 118.577 114.554 -0.152 0.000 2.842 95 T HA 0.371 4.721 4.350 -0.000 0.000 0.308 95 T C -0.588 174.011 174.700 -0.169 0.000 1.041 95 T CA -0.497 61.544 62.100 -0.098 0.000 0.964 95 T CB 0.018 68.847 68.868 -0.067 0.000 0.972 95 T HN 0.378 nan 8.240 nan 0.000 0.460 96 Y N 1.657 121.927 120.300 -0.051 0.000 2.359 96 Y HA 0.133 4.683 4.550 -0.000 0.000 0.330 96 Y C 1.816 177.700 175.900 -0.026 0.000 1.143 96 Y CA -0.470 57.627 58.100 -0.006 0.000 1.318 96 Y CB 0.591 39.046 38.460 -0.010 0.000 1.234 96 Y HN 0.670 nan 8.280 nan 0.000 0.522 97 E N 0.987 121.264 120.200 0.128 0.000 2.472 97 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 97 E C 0.619 177.257 176.600 0.064 0.000 1.046 97 E CA 0.991 57.433 56.400 0.069 0.000 0.871 97 E CB 0.088 29.823 29.700 0.059 0.000 0.806 97 E HN 0.711 nan 8.360 nan 0.000 0.533 98 D N -1.386 119.068 120.400 0.091 0.000 2.349 98 D HA 0.044 4.684 4.640 -0.000 0.000 0.214 98 D C 1.267 177.568 176.300 0.000 0.000 1.063 98 D CA 0.729 54.758 54.000 0.050 0.000 0.847 98 D CB 0.730 41.568 40.800 0.064 0.000 0.933 98 D HN 0.164 nan 8.370 nan 0.000 0.513 99 G N -0.410 108.373 108.800 -0.028 0.000 2.699 99 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.198 99 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.198 99 G C 0.766 175.527 174.900 -0.232 0.000 1.033 99 G CA -0.116 44.929 45.100 -0.092 0.000 0.728 99 G HN 0.676 nan 8.290 nan 0.000 0.484 100 G N 0.146 108.668 108.800 -0.464 0.000 2.391 100 G HA2 0.503 4.463 3.960 -0.000 0.000 0.234 100 G HA3 0.503 4.463 3.960 -0.000 0.000 0.234 100 G C -0.272 174.203 174.900 -0.708 0.000 1.284 100 G CA 0.863 45.192 45.100 -1.285 0.000 0.873 100 G HN 1.151 nan 8.290 nan 0.000 0.549 101 V N 3.278 122.849 119.914 -0.571 0.000 2.577 101 V HA 0.430 4.550 4.120 -0.000 0.000 0.303 101 V C -0.312 175.839 176.094 0.096 0.000 1.042 101 V CA -0.651 61.583 62.300 -0.110 0.000 0.872 101 V CB 1.756 33.541 31.823 -0.063 0.000 0.998 101 V HN 0.680 nan 8.190 nan 0.000 0.423 102 L N 5.445 126.801 121.223 0.222 0.000 2.345 102 L HA 0.638 4.978 4.340 -0.000 0.000 0.274 102 L C 0.406 177.361 176.870 0.141 0.000 0.999 102 L CA 0.069 55.060 54.840 0.253 0.000 0.849 102 L CB 1.845 44.124 42.059 0.366 0.000 1.220 102 L HN 0.862 nan 8.230 nan 0.000 0.422 103 T N 1.995 116.608 114.554 0.098 0.000 2.845 103 T HA 0.839 5.189 4.350 -0.000 0.000 0.288 103 T C -0.115 174.628 174.700 0.071 0.000 0.980 103 T CA -0.335 61.807 62.100 0.069 0.000 1.071 103 T CB 1.606 70.498 68.868 0.040 0.000 0.941 103 T HN 0.717 nan 8.240 nan 0.000 0.487 104 A N 3.076 125.957 122.820 0.101 0.000 2.393 104 A HA 0.787 5.107 4.320 -0.000 0.000 0.306 104 A C 0.202 177.790 177.584 0.007 0.000 1.050 104 A CA -0.962 51.130 52.037 0.091 0.000 0.724 104 A CB 1.458 20.612 19.000 0.258 0.000 1.248 104 A HN 1.208 nan 8.150 nan 0.000 0.424 105 T N -0.002 114.451 114.554 -0.167 0.000 2.824 105 T HA 0.726 5.076 4.350 -0.000 0.000 0.282 105 T C -0.679 173.702 174.700 -0.532 0.000 0.993 105 T CA -0.679 61.250 62.100 -0.285 0.000 0.967 105 T CB 1.722 70.493 68.868 -0.161 0.000 0.960 105 T HN 0.695 nan 8.240 nan 0.000 0.441 106 Q N 1.646 120.960 119.800 -0.810 0.000 2.389 106 Q HA 0.409 4.748 4.340 -0.000 0.000 0.277 106 Q C -2.046 173.604 176.000 -0.583 0.000 1.082 106 Q CA -0.491 54.749 55.803 -0.939 0.000 0.810 106 Q CB 2.884 30.409 28.738 -2.022 0.000 1.374 106 Q HN 0.982 nan 8.270 nan 0.000 0.422 107 D N 0.520 120.707 120.400 -0.355 0.000 2.498 107 D HA 0.483 5.123 4.640 -0.000 0.000 0.247 107 D C -1.434 174.780 176.300 -0.142 0.000 1.070 107 D CA -0.110 53.764 54.000 -0.210 0.000 0.842 107 D CB 1.631 42.356 40.800 -0.125 0.000 1.361 107 D HN 0.275 nan 8.370 nan 0.000 0.484 108 T N 2.388 116.816 114.554 -0.210 0.000 2.815 108 T HA 0.565 4.915 4.350 -0.000 0.000 0.289 108 T C -0.832 173.821 174.700 -0.079 0.000 1.000 108 T CA -0.769 61.251 62.100 -0.133 0.000 0.958 108 T CB 1.114 69.632 68.868 -0.583 0.000 0.944 108 T HN 0.413 nan 8.240 nan 0.000 0.442 109 S N 2.672 118.431 115.700 0.099 0.000 2.599 109 S HA 0.805 5.275 4.470 -0.000 0.000 0.294 109 S C -1.058 173.661 174.600 0.199 0.000 1.094 109 S CA -1.049 57.239 58.200 0.147 0.000 0.931 109 S CB 1.649 64.895 63.200 0.077 0.000 1.093 109 S HN 0.465 nan 8.310 nan 0.000 0.488 110 L N 1.572 122.921 121.223 0.210 0.000 2.287 110 L HA 0.634 4.974 4.340 -0.000 0.000 0.287 110 L C -0.625 176.268 176.870 0.038 0.000 1.022 110 L CA -0.169 54.702 54.840 0.052 0.000 0.814 110 L CB 1.349 43.366 42.059 -0.069 0.000 1.217 110 L HN 0.913 nan 8.230 nan 0.000 0.420 111 Q N 3.555 123.360 119.800 0.009 0.000 2.616 111 Q HA 0.364 4.704 4.340 -0.000 0.000 0.250 111 Q C -1.062 174.939 176.000 0.002 0.000 0.991 111 Q CA -0.126 55.686 55.803 0.014 0.000 0.707 111 Q CB 0.441 29.190 28.738 0.019 0.000 1.247 111 Q HN 0.631 nan 8.270 nan 0.000 0.491 112 D N 3.054 123.454 120.400 0.001 0.000 2.737 112 D HA -0.152 4.488 4.640 -0.000 0.000 0.243 112 D C 0.560 176.857 176.300 -0.005 0.000 1.109 112 D CA 1.881 55.880 54.000 -0.001 0.000 0.702 112 D CB -1.061 39.739 40.800 -0.000 0.000 1.068 112 D HN 1.009 nan 8.370 nan 0.000 0.432 113 G N -0.614 108.178 108.800 -0.014 0.000 2.168 113 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 113 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 113 G C 0.509 175.409 174.900 -0.000 0.000 0.997 113 G CA 0.483 45.575 45.100 -0.013 0.000 0.708 113 G HN 1.096 nan 8.290 nan 0.000 0.520 114 C N 1.034 120.326 119.300 -0.014 0.000 2.432 114 C HA 0.662 5.122 4.460 -0.000 0.000 0.334 114 C C 0.623 175.590 174.990 -0.039 0.000 1.155 114 C CA -1.410 57.608 59.018 -0.000 0.000 1.335 114 C CB -0.065 27.675 27.740 -0.001 0.000 1.964 114 C HN 0.438 nan 8.230 nan 0.000 0.444 115 L N 6.743 127.929 121.223 -0.062 0.000 2.455 115 L HA 0.386 4.726 4.340 -0.000 0.000 0.272 115 L C 0.058 176.783 176.870 -0.242 0.000 1.174 115 L CA 0.200 54.969 54.840 -0.119 0.000 0.869 115 L CB 0.287 42.290 42.059 -0.094 0.000 1.130 115 L HN 0.482 nan 8.230 nan 0.000 0.474 116 I N 3.711 124.207 120.570 -0.124 0.000 2.378 116 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 116 I C -0.451 175.713 176.117 0.080 0.000 0.992 116 I CA -0.510 60.749 61.300 -0.069 0.000 1.154 116 I CB 1.259 39.283 38.000 0.039 0.000 1.315 116 I HN 0.330 nan 8.210 nan 0.000 0.448 117 Y N 3.944 124.311 120.300 0.111 0.000 2.409 117 Y HA 0.397 4.947 4.550 -0.000 0.000 0.339 117 Y C 0.413 176.366 175.900 0.087 0.000 1.033 117 Y CA -1.771 56.377 58.100 0.080 0.000 1.094 117 Y CB 1.435 39.971 38.460 0.127 0.000 1.210 117 Y HN 0.504 nan 8.280 nan 0.000 0.456 118 N N 1.745 120.540 118.700 0.158 0.000 2.576 118 N HA 0.562 5.302 4.740 -0.000 0.000 0.269 118 N C -2.100 173.359 175.510 -0.084 0.000 1.058 118 N CA -0.200 52.878 53.050 0.046 0.000 0.860 118 N CB 0.902 39.373 38.487 -0.025 0.000 1.249 118 N HN 0.312 nan 8.380 nan 0.000 0.525 119 V N 2.529 122.404 119.914 -0.064 0.000 2.581 119 V HA 0.501 4.621 4.120 -0.000 0.000 0.303 119 V C -0.244 175.760 176.094 -0.150 0.000 1.041 119 V CA -0.582 61.617 62.300 -0.169 0.000 0.907 119 V CB 1.783 33.517 31.823 -0.148 0.000 0.994 119 V HN 0.495 nan 8.190 nan 0.000 0.442 120 K N 4.454 124.747 120.400 -0.179 0.000 2.397 120 K HA 0.683 5.003 4.320 -0.000 0.000 0.253 120 K C -1.515 175.013 176.600 -0.121 0.000 0.932 120 K CA -0.644 55.551 56.287 -0.153 0.000 0.795 120 K CB 2.254 34.670 32.500 -0.139 0.000 1.159 120 K HN 0.414 nan 8.250 nan 0.000 0.424 121 I N 2.270 122.771 120.570 -0.115 0.000 2.569 121 I HA 0.449 4.619 4.170 -0.000 0.000 0.296 121 I C -0.558 175.544 176.117 -0.025 0.000 1.028 121 I CA -0.805 60.475 61.300 -0.034 0.000 1.082 121 I CB 1.820 39.858 38.000 0.062 0.000 1.264 121 I HN 0.592 nan 8.210 nan 0.000 0.429 122 R N 2.814 123.328 120.500 0.023 0.000 2.569 122 R HA 0.597 4.937 4.340 -0.000 0.000 0.293 122 R C -0.805 175.545 176.300 0.083 0.000 1.186 122 R CA -0.263 55.861 56.100 0.039 0.000 0.956 122 R CB 1.520 31.833 30.300 0.022 0.000 1.196 122 R HN 0.882 nan 8.270 nan 0.000 0.444 123 G N 2.528 111.390 108.800 0.104 0.000 2.415 123 G HA2 0.568 4.528 3.960 -0.000 0.000 0.327 123 G HA3 0.568 4.528 3.960 -0.000 0.000 0.327 123 G C -0.928 174.113 174.900 0.235 0.000 1.182 123 G CA -0.403 44.829 45.100 0.219 0.000 0.924 123 G HN 0.511 nan 8.290 nan 0.000 0.470 124 V N 0.207 120.257 119.914 0.227 0.000 3.102 124 V HA 0.755 4.875 4.120 -0.000 0.000 0.312 124 V C 0.538 176.673 176.094 0.068 0.000 1.135 124 V CA -0.843 61.544 62.300 0.145 0.000 1.022 124 V CB 1.641 33.505 31.823 0.069 0.000 1.056 124 V HN 0.986 nan 8.190 nan 0.000 0.436 125 N N -0.487 118.252 118.700 0.065 0.000 2.753 125 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 125 N C -0.751 174.729 175.510 -0.050 0.000 1.097 125 N CA 1.033 54.080 53.050 -0.004 0.000 0.786 125 N CB -1.593 36.862 38.487 -0.053 0.000 1.137 125 N HN 0.754 nan 8.380 nan 0.000 0.566 126 F N 0.835 120.766 119.950 -0.033 0.000 2.504 126 F HA 0.276 4.803 4.527 -0.000 0.000 0.369 126 F C -1.331 174.448 175.800 -0.035 0.000 1.082 126 F CA -1.389 56.573 58.000 -0.063 0.000 1.216 126 F CB 0.430 39.356 39.000 -0.124 0.000 1.108 126 F HN 0.004 nan 8.300 nan 0.000 0.554 127 P HA 0.025 nan 4.420 nan 0.000 0.267 127 P C 0.363 177.710 177.300 0.079 0.000 1.205 127 P CA -0.036 63.107 63.100 0.071 0.000 0.765 127 P CB 0.903 32.630 31.700 0.044 0.000 0.828 128 S N 1.845 117.582 115.700 0.063 0.000 2.481 128 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 128 S C 0.875 175.499 174.600 0.041 0.000 0.996 128 S CA 1.026 59.259 58.200 0.056 0.000 0.942 128 S CB -0.935 62.296 63.200 0.051 0.000 0.768 128 S HN 0.453 nan 8.310 nan 0.000 0.520 129 N N 1.146 119.867 118.700 0.035 0.000 2.205 129 N HA 0.316 5.056 4.740 -0.000 0.000 0.201 129 N C 0.675 176.199 175.510 0.023 0.000 1.128 129 N CA 0.142 53.207 53.050 0.025 0.000 0.867 129 N CB 0.502 39.001 38.487 0.020 0.000 0.996 129 N HN 0.466 nan 8.380 nan 0.000 0.503 130 G N 1.253 110.073 108.800 0.033 0.000 2.572 130 G HA2 0.147 4.107 3.960 -0.000 0.000 0.261 130 G HA3 0.147 4.107 3.960 -0.000 0.000 0.261 130 G C -1.548 173.363 174.900 0.019 0.000 1.197 130 G CA -0.973 44.146 45.100 0.032 0.000 0.870 130 G HN -0.104 nan 8.290 nan 0.000 0.548 131 P HA -0.118 nan 4.420 nan 0.000 0.216 131 P C 2.026 179.312 177.300 -0.023 0.000 1.150 131 P CA 0.496 63.588 63.100 -0.013 0.000 0.843 131 P CB 0.128 31.816 31.700 -0.020 0.000 0.787 132 V N -1.011 118.891 119.914 -0.020 0.000 2.307 132 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 132 V C 2.271 178.341 176.094 -0.040 0.000 1.045 132 V CA 1.732 63.995 62.300 -0.061 0.000 1.024 132 V CB -0.976 30.765 31.823 -0.136 0.000 0.651 132 V HN 0.094 nan 8.190 nan 0.000 0.449 133 M N -0.838 118.756 119.600 -0.011 0.000 2.419 133 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 133 M C 1.900 178.201 176.300 0.001 0.000 1.082 133 M CA 1.098 56.404 55.300 0.009 0.000 1.119 133 M CB -0.867 31.754 32.600 0.034 0.000 1.398 133 M HN 0.330 nan 8.290 nan 0.000 0.453 134 Q N 0.711 120.509 119.800 -0.004 0.000 2.403 134 Q HA 0.090 4.430 4.340 -0.000 0.000 0.203 134 Q C -0.012 175.973 176.000 -0.024 0.000 0.932 134 Q CA 0.066 55.863 55.803 -0.011 0.000 0.945 134 Q CB 0.086 28.820 28.738 -0.007 0.000 1.045 134 Q HN 0.446 nan 8.270 nan 0.000 0.511 135 K N 1.116 121.499 120.400 -0.029 0.000 3.419 135 K HA -0.146 4.174 4.320 -0.000 0.000 0.272 135 K C -0.192 176.384 176.600 -0.041 0.000 0.973 135 K CA 0.319 56.584 56.287 -0.038 0.000 0.749 135 K CB -0.467 32.003 32.500 -0.050 0.000 1.403 135 K HN 0.046 nan 8.250 nan 0.000 0.456 136 K N 0.508 120.882 120.400 -0.044 0.000 2.699 136 K HA 0.048 4.368 4.320 -0.000 0.000 0.210 136 K C 0.515 177.072 176.600 -0.071 0.000 1.076 136 K CA 0.200 56.458 56.287 -0.050 0.000 1.109 136 K CB 0.953 33.428 32.500 -0.041 0.000 0.862 136 K HN 0.516 nan 8.250 nan 0.000 0.470 137 T N -2.572 111.934 114.554 -0.081 0.000 2.940 137 T HA 0.630 4.980 4.350 -0.000 0.000 0.288 137 T C 0.467 175.095 174.700 -0.120 0.000 1.033 137 T CA -0.760 61.266 62.100 -0.124 0.000 1.033 137 T CB 1.403 70.177 68.868 -0.158 0.000 1.079 137 T HN 0.085 nan 8.240 nan 0.000 0.496 138 L N 1.090 122.218 121.223 -0.159 0.000 3.483 138 L HA 0.556 4.896 4.340 -0.000 0.000 0.327 138 L C 0.874 177.675 176.870 -0.115 0.000 1.318 138 L CA -0.332 54.438 54.840 -0.115 0.000 0.979 138 L CB 0.129 42.127 42.059 -0.102 0.000 1.404 138 L HN 1.315 nan 8.230 nan 0.000 0.615 139 G N -0.718 107.969 108.800 -0.189 0.000 2.619 139 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 139 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 139 G C -1.337 173.428 174.900 -0.225 0.000 1.256 139 G CA -0.966 44.050 45.100 -0.138 0.000 0.826 139 G HN 0.074 nan 8.290 nan 0.000 0.619 140 W N 0.794 122.151 121.300 0.095 0.000 2.381 140 W HA 0.609 5.269 4.660 0.000 0.000 0.329 140 W C 0.826 177.399 176.519 0.090 0.000 1.157 140 W CA -0.625 56.779 57.345 0.099 0.000 1.240 140 W CB 0.898 30.408 29.460 0.084 0.000 1.199 140 W HN 0.518 nan 8.180 nan 0.000 0.579 141 E N 1.199 121.611 120.200 0.353 0.000 2.392 141 E HA 0.301 4.651 4.350 -0.000 0.000 0.256 141 E C 0.380 177.097 176.600 0.196 0.000 1.145 141 E CA -0.139 56.397 56.400 0.227 0.000 0.929 141 E CB 0.523 30.321 29.700 0.163 0.000 0.998 141 E HN 0.511 nan 8.360 nan 0.000 0.442 142 A N 1.522 124.414 122.820 0.120 0.000 2.504 142 A HA 0.261 4.581 4.320 -0.000 0.000 0.242 142 A C 0.323 177.938 177.584 0.052 0.000 1.100 142 A CA 0.555 52.638 52.037 0.076 0.000 0.786 142 A CB 0.090 19.122 19.000 0.052 0.000 1.050 142 A HN 0.629 nan 8.150 nan 0.000 0.512 143 S N -1.161 114.548 115.700 0.015 0.000 2.596 143 S HA 0.740 5.210 4.470 -0.000 0.000 0.270 143 S C -0.693 173.893 174.600 -0.024 0.000 1.155 143 S CA -0.441 57.753 58.200 -0.011 0.000 0.827 143 S CB 1.530 64.704 63.200 -0.042 0.000 1.130 143 S HN 0.903 nan 8.310 nan 0.000 0.467 144 T N 1.352 115.892 114.554 -0.025 0.000 2.841 144 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 144 T C -1.100 173.590 174.700 -0.017 0.000 1.000 144 T CA -0.498 61.594 62.100 -0.013 0.000 0.977 144 T CB 1.572 70.440 68.868 -0.000 0.000 0.979 144 T HN 0.728 nan 8.240 nan 0.000 0.446 145 E N 2.570 122.755 120.200 -0.025 0.000 2.227 145 E HA 0.587 4.937 4.350 -0.000 0.000 0.268 145 E C -1.133 175.444 176.600 -0.037 0.000 0.907 145 E CA -0.782 55.587 56.400 -0.050 0.000 0.786 145 E CB 1.584 31.219 29.700 -0.108 0.000 1.191 145 E HN 0.532 nan 8.360 nan 0.000 0.411 146 M N 5.083 124.661 119.600 -0.037 0.000 2.167 146 M HA 0.349 4.829 4.480 -0.000 0.000 0.333 146 M C -1.942 174.250 176.300 -0.180 0.000 1.030 146 M CA -0.725 54.509 55.300 -0.111 0.000 0.963 146 M CB 0.631 33.255 32.600 0.040 0.000 1.589 146 M HN 0.435 nan 8.290 nan 0.000 0.431 147 L N 6.528 127.487 121.223 -0.440 0.000 2.334 147 L HA 0.646 4.986 4.340 -0.000 0.000 0.276 147 L C -1.105 175.648 176.870 -0.196 0.000 1.014 147 L CA -0.492 54.108 54.840 -0.401 0.000 0.815 147 L CB 1.571 43.198 42.059 -0.720 0.000 1.268 147 L HN 0.651 nan 8.230 nan 0.000 0.428 148 Y N 0.936 121.110 120.300 -0.209 0.000 2.534 148 Y HA 0.815 5.365 4.550 -0.000 0.000 0.345 148 Y C -3.024 172.816 175.900 -0.100 0.000 1.031 148 Y CA -3.472 54.553 58.100 -0.126 0.000 1.022 148 Y CB 0.879 39.278 38.460 -0.101 0.000 1.292 148 Y HN 0.332 nan 8.280 nan 0.000 0.459 149 P HA 0.500 nan 4.420 nan 0.000 0.271 149 P C -1.104 176.173 177.300 -0.038 0.000 1.218 149 P CA 0.107 63.162 63.100 -0.075 0.000 0.780 149 P CB 1.075 32.779 31.700 0.007 0.000 0.901 150 A N 2.220 124.982 122.820 -0.096 0.000 2.511 150 A HA 0.453 4.773 4.320 -0.000 0.000 0.292 150 A C -0.749 176.814 177.584 -0.035 0.000 1.045 150 A CA -0.444 51.574 52.037 -0.033 0.000 0.870 150 A CB 0.386 19.368 19.000 -0.031 0.000 1.361 150 A HN 0.558 nan 8.150 nan 0.000 0.396 151 D N 1.635 122.035 120.400 -0.001 0.000 2.835 151 D HA -0.170 4.470 4.640 -0.000 0.000 0.230 151 D C 1.229 177.538 176.300 0.016 0.000 1.130 151 D CA 2.766 56.770 54.000 0.006 0.000 0.738 151 D CB -1.244 39.557 40.800 0.003 0.000 1.090 151 D HN 2.306 nan 8.370 nan 0.000 0.433 152 G N -1.542 107.270 108.800 0.021 0.000 2.212 152 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.266 152 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.266 152 G C 0.712 175.666 174.900 0.090 0.000 0.978 152 G CA 0.913 46.041 45.100 0.047 0.000 0.632 152 G HN 0.992 nan 8.290 nan 0.000 0.537 153 G N -1.203 107.617 108.800 0.032 0.000 3.107 153 G HA2 0.748 4.708 3.960 -0.000 0.000 0.232 153 G HA3 0.748 4.708 3.960 -0.000 0.000 0.232 153 G C -0.558 174.163 174.900 -0.299 0.000 1.339 153 G CA -0.905 44.181 45.100 -0.023 0.000 1.033 153 G HN 0.617 nan 8.290 nan 0.000 0.567 154 L N 0.073 120.976 121.223 -0.534 0.000 2.342 154 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 154 L C -0.442 176.234 176.870 -0.323 0.000 1.008 154 L CA -0.722 53.808 54.840 -0.516 0.000 0.818 154 L CB 2.191 43.797 42.059 -0.755 0.000 1.296 154 L HN 0.455 nan 8.230 nan 0.000 0.427 155 E N 0.857 120.720 120.200 -0.562 0.000 2.227 155 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 155 E C -0.634 175.722 176.600 -0.407 0.000 0.907 155 E CA -0.651 55.414 56.400 -0.558 0.000 0.786 155 E CB 2.761 31.980 29.700 -0.802 0.000 1.191 155 E HN 0.739 nan 8.360 nan 0.000 0.411 156 G N 1.720 110.449 108.800 -0.119 0.000 2.495 156 G HA2 0.579 4.538 3.960 -0.000 0.000 0.318 156 G HA3 0.579 4.538 3.960 -0.000 0.000 0.318 156 G C -0.589 174.309 174.900 -0.002 0.000 1.257 156 G CA -0.538 44.566 45.100 0.008 0.000 0.962 156 G HN 0.141 nan 8.290 nan 0.000 0.483 157 R N 0.333 120.847 120.500 0.023 0.000 2.574 157 R HA 0.778 5.118 4.340 -0.000 0.000 0.288 157 R C -1.208 175.078 176.300 -0.024 0.000 1.004 157 R CA -0.780 55.328 56.100 0.012 0.000 0.895 157 R CB 1.890 32.227 30.300 0.062 0.000 1.191 157 R HN 0.575 nan 8.270 nan 0.000 0.444 158 S N 0.993 116.660 115.700 -0.055 0.000 2.537 158 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 158 S C -1.868 172.683 174.600 -0.082 0.000 1.148 158 S CA -0.711 57.447 58.200 -0.070 0.000 0.868 158 S CB 1.455 64.590 63.200 -0.107 0.000 1.115 158 S HN 0.451 nan 8.310 nan 0.000 0.461 159 D N 2.731 123.092 120.400 -0.065 0.000 2.362 159 D HA 0.550 5.190 4.640 -0.000 0.000 0.247 159 D C -0.731 175.542 176.300 -0.045 0.000 1.050 159 D CA -0.275 53.691 54.000 -0.057 0.000 0.839 159 D CB 1.748 42.529 40.800 -0.032 0.000 1.283 159 D HN 0.469 nan 8.370 nan 0.000 0.477 160 M N 0.888 120.474 119.600 -0.023 0.000 2.572 160 M HA 0.578 5.058 4.480 -0.000 0.000 0.299 160 M C -0.922 175.542 176.300 0.274 0.000 1.205 160 M CA -0.883 54.465 55.300 0.080 0.000 0.876 160 M CB 2.673 35.217 32.600 -0.093 0.000 1.728 160 M HN 0.333 nan 8.290 nan 0.000 0.458 161 A N 2.325 125.363 122.820 0.363 0.000 2.291 161 A HA 0.734 5.054 4.320 -0.000 0.000 0.311 161 A C -1.474 176.346 177.584 0.394 0.000 1.224 161 A CA -0.580 51.648 52.037 0.318 0.000 0.821 161 A CB 0.753 19.782 19.000 0.050 0.000 1.172 161 A HN 0.736 nan 8.150 nan 0.000 0.494 162 L N 2.964 124.273 121.223 0.142 0.000 2.260 162 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 162 L C 0.179 176.963 176.870 -0.143 0.000 1.057 162 L CA -0.105 54.512 54.840 -0.372 0.000 0.811 162 L CB 0.465 42.099 42.059 -0.709 0.000 1.184 162 L HN 0.638 nan 8.230 nan 0.000 0.429 163 K N 6.013 126.310 120.400 -0.171 0.000 2.451 163 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 163 K C -0.674 175.771 176.600 -0.259 0.000 1.020 163 K CA 0.119 56.229 56.287 -0.295 0.000 1.008 163 K CB 0.385 32.767 32.500 -0.197 0.000 0.917 163 K HN 0.574 nan 8.250 nan 0.000 0.478 164 L N 2.271 123.336 121.223 -0.264 0.000 2.352 164 L HA 0.295 4.635 4.340 -0.000 0.000 0.269 164 L C 0.100 176.888 176.870 -0.136 0.000 1.034 164 L CA -1.333 53.408 54.840 -0.164 0.000 0.806 164 L CB 1.529 43.517 42.059 -0.118 0.000 1.244 164 L HN 0.301 nan 8.230 nan 0.000 0.447 165 V N 1.792 121.648 119.914 -0.097 0.000 2.485 165 V HA 0.226 4.346 4.120 -0.000 0.000 0.287 165 V C 1.008 177.063 176.094 -0.064 0.000 1.022 165 V CA 1.547 63.802 62.300 -0.074 0.000 1.067 165 V CB 0.334 32.123 31.823 -0.057 0.000 0.967 165 V HN 1.108 nan 8.190 nan 0.000 0.479 166 G N 3.637 112.400 108.800 -0.061 0.000 2.179 166 G HA2 0.061 4.021 3.960 -0.000 0.000 0.220 166 G HA3 0.061 4.021 3.960 -0.000 0.000 0.220 166 G C 0.911 175.778 174.900 -0.055 0.000 0.990 166 G CA 0.315 45.386 45.100 -0.048 0.000 0.646 166 G HN 1.940 nan 8.290 nan 0.000 0.517 167 G N -1.065 107.684 108.800 -0.085 0.000 2.909 167 G HA2 0.301 4.261 3.960 -0.000 0.000 0.198 167 G HA3 0.301 4.261 3.960 -0.000 0.000 0.198 167 G C 1.644 176.456 174.900 -0.146 0.000 1.124 167 G CA 1.028 46.072 45.100 -0.093 0.000 0.796 167 G HN 1.991 nan 8.290 nan 0.000 0.489 168 G N -0.121 108.613 108.800 -0.110 0.000 2.593 168 G HA2 0.464 4.423 3.960 -0.000 0.000 0.279 168 G HA3 0.464 4.423 3.960 -0.000 0.000 0.279 168 G C -0.403 174.351 174.900 -0.243 0.000 1.329 168 G CA 0.426 45.475 45.100 -0.084 0.000 1.036 168 G HN 0.739 nan 8.290 nan 0.000 0.555 169 H N -2.042 117.031 119.070 0.005 0.000 2.637 169 H HA 0.477 5.033 4.556 -0.000 0.000 0.363 169 H C -0.719 174.623 175.328 0.024 0.000 1.131 169 H CA -0.689 55.363 56.048 0.007 0.000 1.183 169 H CB 2.135 31.910 29.762 0.023 0.000 1.637 169 H HN 0.417 nan 8.280 nan 0.000 0.531 170 L N 3.983 125.292 121.223 0.143 0.000 2.282 170 L HA 0.424 4.764 4.340 -0.000 0.000 0.288 170 L C -1.313 175.680 176.870 0.206 0.000 1.033 170 L CA -0.411 54.521 54.840 0.154 0.000 0.807 170 L CB 0.419 42.564 42.059 0.144 0.000 1.209 170 L HN 0.502 nan 8.230 nan 0.000 0.423 171 I N 4.733 125.406 120.570 0.173 0.000 2.437 171 I HA 0.422 4.592 4.170 -0.000 0.000 0.298 171 I C 0.029 176.192 176.117 0.077 0.000 0.984 171 I CA -0.409 60.973 61.300 0.137 0.000 1.214 171 I CB 1.116 39.161 38.000 0.075 0.000 1.365 171 I HN 0.859 nan 8.210 nan 0.000 0.469 172 C N 4.292 123.591 119.300 -0.001 0.000 2.898 172 C HA 0.613 5.073 4.460 -0.000 0.000 0.304 172 C C -0.472 174.411 174.990 -0.178 0.000 1.237 172 C CA -0.866 58.009 59.018 -0.238 0.000 1.529 172 C CB 1.922 29.219 27.740 -0.738 0.000 2.021 172 C HN 0.889 nan 8.230 nan 0.000 0.474 173 N N 1.537 120.125 118.700 -0.186 0.000 2.372 173 N HA 0.630 5.370 4.740 -0.000 0.000 0.291 173 N C -1.816 173.602 175.510 -0.154 0.000 1.024 173 N CA -0.287 52.683 53.050 -0.134 0.000 0.873 173 N CB 1.403 39.838 38.487 -0.087 0.000 1.206 173 N HN 0.718 nan 8.380 nan 0.000 0.486 174 L N 3.224 124.360 121.223 -0.144 0.000 2.287 174 L HA 0.431 4.771 4.340 -0.000 0.000 0.287 174 L C 0.125 176.927 176.870 -0.113 0.000 1.022 174 L CA -0.263 54.486 54.840 -0.151 0.000 0.814 174 L CB 1.349 43.291 42.059 -0.196 0.000 1.217 174 L HN 0.360 nan 8.230 nan 0.000 0.420 175 K N 2.764 123.103 120.400 -0.102 0.000 2.367 175 K HA 0.637 4.957 4.320 -0.000 0.000 0.263 175 K C -0.783 175.738 176.600 -0.131 0.000 1.000 175 K CA -0.476 55.759 56.287 -0.087 0.000 0.891 175 K CB 1.555 34.022 32.500 -0.054 0.000 1.117 175 K HN 0.525 nan 8.250 nan 0.000 0.443 176 T N 0.910 115.347 114.554 -0.196 0.000 2.912 176 T HA 0.409 4.759 4.350 -0.000 0.000 0.288 176 T C -0.295 174.152 174.700 -0.420 0.000 1.030 176 T CA -0.665 61.221 62.100 -0.357 0.000 1.020 176 T CB 1.777 70.299 68.868 -0.577 0.000 1.056 176 T HN 0.307 nan 8.240 nan 0.000 0.480 177 T N 2.405 116.689 114.554 -0.451 0.000 2.840 177 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 177 T C -1.312 173.170 174.700 -0.363 0.000 0.991 177 T CA -0.546 61.350 62.100 -0.341 0.000 0.964 177 T CB 0.257 69.040 68.868 -0.142 0.000 0.954 177 T HN 0.439 nan 8.240 nan 0.000 0.438 178 Y N 2.187 122.482 120.300 -0.008 0.000 2.328 178 Y HA 0.626 5.176 4.550 -0.000 0.000 0.337 178 Y C 0.788 176.762 175.900 0.123 0.000 1.008 178 Y CA -1.151 57.021 58.100 0.120 0.000 1.129 178 Y CB 1.128 39.614 38.460 0.042 0.000 1.185 178 Y HN 0.333 nan 8.280 nan 0.000 0.476 179 R N 1.345 122.105 120.500 0.434 0.000 2.480 179 R HA 0.497 4.837 4.340 -0.000 0.000 0.306 179 R C -0.625 175.923 176.300 0.414 0.000 0.958 179 R CA -0.797 55.531 56.100 0.379 0.000 0.861 179 R CB 2.069 32.490 30.300 0.201 0.000 1.171 179 R HN 0.581 nan 8.270 nan 0.000 0.445 180 S N 1.063 116.947 115.700 0.306 0.000 2.584 180 S HA 0.132 4.602 4.470 -0.000 0.000 0.273 180 S C 0.676 175.284 174.600 0.014 0.000 1.311 180 S CA -0.458 57.733 58.200 -0.016 0.000 1.034 180 S CB 0.683 63.642 63.200 -0.402 0.000 0.939 180 S HN 0.564 nan 8.310 nan 0.000 0.513 181 K N 1.765 122.155 120.400 -0.017 0.000 2.426 181 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 181 K C 0.479 177.054 176.600 -0.041 0.000 1.028 181 K CA 0.177 56.454 56.287 -0.017 0.000 1.047 181 K CB 0.184 32.673 32.500 -0.018 0.000 0.821 181 K HN 0.405 nan 8.250 nan 0.000 0.513 182 K N 2.281 122.631 120.400 -0.083 0.000 2.174 182 K HA 0.182 4.502 4.320 -0.000 0.000 0.275 182 K C -2.600 173.961 176.600 -0.065 0.000 1.015 182 K CA -2.126 54.112 56.287 -0.083 0.000 0.933 182 K CB 0.824 33.245 32.500 -0.131 0.000 1.025 182 K HN -0.259 nan 8.250 nan 0.000 0.463 183 P HA -0.016 nan 4.420 nan 0.000 0.268 183 P C -0.245 177.036 177.300 -0.033 0.000 1.205 183 P CA 0.082 63.165 63.100 -0.028 0.000 0.771 183 P CB 0.899 32.587 31.700 -0.020 0.000 0.858 184 A N 4.566 127.376 122.820 -0.017 0.000 1.958 184 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 184 A C 1.771 179.345 177.584 -0.016 0.000 1.178 184 A CA 2.098 54.129 52.037 -0.010 0.000 0.642 184 A CB -1.042 17.963 19.000 0.007 0.000 0.816 184 A HN 0.710 nan 8.150 nan 0.000 0.453 185 K N -0.937 119.454 120.400 -0.015 0.000 2.283 185 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 185 K C 0.877 177.465 176.600 -0.020 0.000 1.048 185 K CA 1.384 57.663 56.287 -0.013 0.000 0.948 185 K CB -0.315 32.180 32.500 -0.009 0.000 0.742 185 K HN 0.304 nan 8.250 nan 0.000 0.458 186 N N 0.692 119.373 118.700 -0.032 0.000 2.467 186 N HA 0.093 4.833 4.740 -0.000 0.000 0.184 186 N C -0.247 175.229 175.510 -0.056 0.000 1.106 186 N CA 0.470 53.497 53.050 -0.039 0.000 0.892 186 N CB 0.168 38.629 38.487 -0.043 0.000 0.969 186 N HN 0.177 nan 8.380 nan 0.000 0.454 187 L N 0.780 121.966 121.223 -0.062 0.000 2.287 187 L HA 0.323 4.663 4.340 -0.000 0.000 0.287 187 L C 0.356 177.201 176.870 -0.041 0.000 1.022 187 L CA -0.595 54.196 54.840 -0.083 0.000 0.814 187 L CB 1.668 43.656 42.059 -0.118 0.000 1.217 187 L HN -0.271 nan 8.230 nan 0.000 0.420 188 K N 4.202 124.577 120.400 -0.042 0.000 2.220 188 K HA 0.283 4.603 4.320 -0.000 0.000 0.283 188 K C -0.208 176.390 176.600 -0.004 0.000 1.098 188 K CA -0.425 55.851 56.287 -0.018 0.000 0.928 188 K CB 0.395 32.883 32.500 -0.019 0.000 1.214 188 K HN 0.448 nan 8.250 nan 0.000 0.442 189 M N 4.694 124.308 119.600 0.022 0.000 2.245 189 M HA 0.133 4.613 4.480 -0.000 0.000 0.344 189 M C -1.897 174.427 176.300 0.040 0.000 1.170 189 M CA -1.812 53.519 55.300 0.051 0.000 1.135 189 M CB -0.017 32.616 32.600 0.054 0.000 1.574 189 M HN 0.391 nan 8.290 nan 0.000 0.452 190 P HA 0.380 nan 4.420 nan 0.000 0.278 190 P C 0.083 177.458 177.300 0.126 0.000 1.266 190 P CA -0.442 62.689 63.100 0.051 0.000 0.807 190 P CB 0.474 32.158 31.700 -0.026 0.000 1.094 191 G N -0.448 108.483 108.800 0.219 0.000 2.494 191 G HA2 0.316 4.276 3.960 -0.000 0.000 0.270 191 G HA3 0.316 4.276 3.960 -0.000 0.000 0.270 191 G C -0.598 174.477 174.900 0.292 0.000 1.423 191 G CA -0.611 44.631 45.100 0.236 0.000 1.055 191 G HN 0.384 nan 8.290 nan 0.000 0.536 192 V N 1.049 121.098 119.914 0.224 0.000 2.479 192 V HA 0.384 4.504 4.120 -0.000 0.000 0.281 192 V C -0.122 176.031 176.094 0.099 0.000 1.031 192 V CA 0.338 62.703 62.300 0.107 0.000 1.038 192 V CB -0.825 31.015 31.823 0.029 0.000 0.981 192 V HN 0.658 nan 8.190 nan 0.000 0.478 193 Y N 4.265 124.347 120.300 -0.363 0.000 2.829 193 Y HA 0.822 5.372 4.550 -0.000 0.000 0.322 193 Y C -1.734 173.708 175.900 -0.763 0.000 1.357 193 Y CA -2.302 55.472 58.100 -0.544 0.000 1.081 193 Y CB 1.434 39.635 38.460 -0.432 0.000 1.339 193 Y HN 0.392 nan 8.280 nan 0.000 0.469 194 Y N -0.079 120.188 120.300 -0.055 0.000 2.477 194 Y HA 0.675 5.225 4.550 0.000 0.000 0.347 194 Y C -1.064 174.775 175.900 -0.101 0.000 0.981 194 Y CA -1.468 56.553 58.100 -0.131 0.000 1.033 194 Y CB 2.368 40.806 38.460 -0.037 0.000 1.245 194 Y HN 0.515 nan 8.280 nan 0.000 0.455 195 V N 3.316 123.218 119.914 -0.019 0.000 2.409 195 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 195 V C -0.806 175.280 176.094 -0.014 0.000 1.020 195 V CA -0.915 61.363 62.300 -0.036 0.000 0.848 195 V CB 1.435 33.195 31.823 -0.105 0.000 0.990 195 V HN 0.682 nan 8.190 nan 0.000 0.430 196 D N 5.378 125.776 120.400 -0.004 0.000 2.175 196 D HA 0.659 5.299 4.640 -0.000 0.000 0.248 196 D C 0.005 176.297 176.300 -0.014 0.000 1.047 196 D CA -0.279 53.718 54.000 -0.006 0.000 0.883 196 D CB 1.774 42.576 40.800 0.003 0.000 1.180 196 D HN 0.662 nan 8.370 nan 0.000 0.438 197 R N 0.271 120.763 120.500 -0.014 0.000 2.716 197 R HA 0.630 4.970 4.340 -0.000 0.000 0.271 197 R C -0.948 175.359 176.300 0.011 0.000 1.028 197 R CA -1.116 54.978 56.100 -0.010 0.000 0.883 197 R CB 2.206 32.483 30.300 -0.039 0.000 1.250 197 R HN 0.265 nan 8.270 nan 0.000 0.465 198 R N 1.833 122.351 120.500 0.029 0.000 2.502 198 R HA 0.369 4.709 4.340 -0.000 0.000 0.298 198 R C -1.605 174.740 176.300 0.076 0.000 1.018 198 R CA -0.671 55.468 56.100 0.065 0.000 0.899 198 R CB 1.560 31.909 30.300 0.081 0.000 1.181 198 R HN 0.718 nan 8.270 nan 0.000 0.444 199 L N 4.246 125.524 121.223 0.093 0.000 2.276 199 L HA 0.432 4.772 4.340 -0.000 0.000 0.286 199 L C -0.906 176.069 176.870 0.174 0.000 1.024 199 L CA -0.153 54.754 54.840 0.111 0.000 0.826 199 L CB 1.200 43.305 42.059 0.077 0.000 1.211 199 L HN 0.644 nan 8.230 nan 0.000 0.422 200 E N 3.683 123.980 120.200 0.161 0.000 2.171 200 E HA 0.337 4.687 4.350 -0.000 0.000 0.271 200 E C -0.954 175.720 176.600 0.123 0.000 0.916 200 E CA -0.933 55.554 56.400 0.145 0.000 0.774 200 E CB 1.787 31.561 29.700 0.123 0.000 1.128 200 E HN 0.356 nan 8.360 nan 0.000 0.403 201 R N 3.662 124.223 120.500 0.101 0.000 2.288 201 R HA 0.075 4.415 4.340 -0.000 0.000 0.330 201 R C 0.203 176.514 176.300 0.019 0.000 1.069 201 R CA 0.139 56.269 56.100 0.049 0.000 0.941 201 R CB 0.120 30.444 30.300 0.040 0.000 0.998 201 R HN 0.561 nan 8.270 nan 0.000 0.452 202 I N 2.763 123.335 120.570 0.003 0.000 3.603 202 I HA 0.201 4.371 4.170 -0.000 0.000 0.297 202 I C 0.254 176.364 176.117 -0.012 0.000 1.269 202 I CA 0.767 62.065 61.300 -0.002 0.000 1.361 202 I CB -0.841 37.160 38.000 0.002 0.000 1.063 202 I HN 0.638 nan 8.210 nan 0.000 0.448 203 K N 0.785 121.167 120.400 -0.031 0.000 2.622 203 K HA 0.305 4.625 4.320 -0.000 0.000 0.273 203 K C -1.274 175.295 176.600 -0.053 0.000 0.957 203 K CA -0.410 55.870 56.287 -0.011 0.000 0.861 203 K CB 2.814 35.341 32.500 0.045 0.000 1.405 203 K HN 0.092 nan 8.250 nan 0.000 0.406 204 E N 0.691 120.884 120.200 -0.012 0.000 2.423 204 E HA 0.842 5.192 4.350 -0.000 0.000 0.280 204 E C -1.682 174.950 176.600 0.052 0.000 1.030 204 E CA -1.224 55.163 56.400 -0.022 0.000 0.812 204 E CB 1.916 31.536 29.700 -0.133 0.000 1.313 204 E HN 0.570 nan 8.360 nan 0.000 0.456 205 A N 0.850 123.715 122.820 0.075 0.000 2.602 205 A HA 0.642 4.962 4.320 -0.000 0.000 0.290 205 A C -1.199 176.391 177.584 0.010 0.000 1.114 205 A CA -0.370 51.690 52.037 0.038 0.000 0.683 205 A CB 0.841 19.857 19.000 0.025 0.000 1.281 205 A HN 0.712 nan 8.150 nan 0.000 0.416 206 D N 0.944 121.335 120.400 -0.014 0.000 2.708 206 D HA -0.121 4.519 4.640 -0.000 0.000 0.236 206 D C -0.261 176.020 176.300 -0.032 0.000 1.146 206 D CA 1.760 55.749 54.000 -0.019 0.000 0.662 206 D CB -0.788 40.008 40.800 -0.007 0.000 1.059 206 D HN 0.722 nan 8.370 nan 0.000 0.428 207 K N -0.717 119.656 120.400 -0.045 0.000 3.125 207 K HA -0.244 4.076 4.320 -0.000 0.000 0.268 207 K C 0.498 177.045 176.600 -0.089 0.000 1.078 207 K CA 1.244 57.495 56.287 -0.061 0.000 0.775 207 K CB -1.809 30.660 32.500 -0.053 0.000 1.253 207 K HN 0.751 nan 8.250 nan 0.000 0.486 208 E N -2.611 117.519 120.200 -0.117 0.000 3.286 208 E HA -0.257 4.093 4.350 -0.000 0.000 0.292 208 E C 0.666 177.141 176.600 -0.209 0.000 0.928 208 E CA 1.413 57.685 56.400 -0.213 0.000 0.982 208 E CB -1.571 28.031 29.700 -0.164 0.000 1.500 208 E HN 0.723 nan 8.360 nan 0.000 0.441 209 T N -2.346 112.150 114.554 -0.096 0.000 3.129 209 T HA 0.086 4.436 4.350 -0.000 0.000 0.251 209 T C 0.051 174.760 174.700 0.016 0.000 1.117 209 T CA 0.267 62.350 62.100 -0.029 0.000 1.034 209 T CB 0.008 68.886 68.868 0.016 0.000 0.968 209 T HN 0.331 nan 8.240 nan 0.000 0.526 210 Y N 0.506 120.695 120.300 -0.186 0.000 2.361 210 Y HA 0.581 5.130 4.550 -0.000 0.000 0.328 210 Y C -1.772 173.957 175.900 -0.285 0.000 1.044 210 Y CA -1.211 56.773 58.100 -0.193 0.000 1.085 210 Y CB 1.849 40.235 38.460 -0.123 0.000 1.194 210 Y HN -0.051 nan 8.280 nan 0.000 0.438 211 V N 5.777 125.083 119.914 -1.013 0.000 2.760 211 V HA 0.398 4.518 4.120 -0.000 0.000 0.309 211 V C -1.103 174.502 176.094 -0.815 0.000 1.077 211 V CA -0.921 60.880 62.300 -0.831 0.000 0.910 211 V CB 2.050 33.280 31.823 -0.988 0.000 1.008 211 V HN 0.761 nan 8.190 nan 0.000 0.424 212 E N 3.086 122.997 120.200 -0.482 0.000 2.165 212 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 212 E C -1.083 175.429 176.600 -0.147 0.000 0.889 212 E CA -0.489 55.736 56.400 -0.293 0.000 0.756 212 E CB 1.588 31.204 29.700 -0.140 0.000 1.131 212 E HN 0.693 nan 8.360 nan 0.000 0.411 213 Q N 2.210 121.945 119.800 -0.109 0.000 2.345 213 Q HA 0.346 4.686 4.340 -0.000 0.000 0.268 213 Q C -1.341 174.690 176.000 0.052 0.000 1.054 213 Q CA -0.930 54.865 55.803 -0.014 0.000 0.835 213 Q CB 2.201 30.929 28.738 -0.017 0.000 1.339 213 Q HN 0.545 nan 8.270 nan 0.000 0.447 214 H N 0.542 119.606 119.070 -0.011 0.000 2.717 214 H HA 0.416 4.972 4.556 -0.000 0.000 0.366 214 H C -1.656 173.677 175.328 0.007 0.000 1.132 214 H CA -0.439 55.603 56.048 -0.011 0.000 1.180 214 H CB 1.675 31.435 29.762 -0.005 0.000 1.678 214 H HN 0.525 nan 8.280 nan 0.000 0.537 215 E N 4.255 124.124 120.200 -0.552 0.000 2.290 215 E HA 0.406 4.756 4.350 -0.000 0.000 0.274 215 E C -1.728 174.661 176.600 -0.352 0.000 0.889 215 E CA -0.941 55.289 56.400 -0.284 0.000 0.760 215 E CB 2.534 32.145 29.700 -0.149 0.000 1.206 215 E HN 0.396 nan 8.360 nan 0.000 0.419 216 V N 2.744 122.594 119.914 -0.106 0.000 2.513 216 V HA 0.899 5.019 4.120 -0.000 0.000 0.299 216 V C -1.324 174.768 176.094 -0.003 0.000 1.035 216 V CA -0.142 62.146 62.300 -0.021 0.000 0.889 216 V CB 1.316 33.192 31.823 0.087 0.000 0.988 216 V HN 0.728 nan 8.190 nan 0.000 0.440 217 A N 6.060 128.884 122.820 0.007 0.000 2.414 217 A HA 0.788 5.108 4.320 -0.000 0.000 0.286 217 A C -1.409 176.175 177.584 0.001 0.000 1.073 217 A CA -0.441 51.593 52.037 -0.004 0.000 0.727 217 A CB 1.745 20.733 19.000 -0.019 0.000 1.215 217 A HN 1.015 nan 8.150 nan 0.000 0.430 218 V N 1.853 121.760 119.914 -0.011 0.000 2.540 218 V HA 0.761 4.881 4.120 -0.000 0.000 0.302 218 V C 0.636 176.696 176.094 -0.057 0.000 1.035 218 V CA -0.271 62.015 62.300 -0.023 0.000 0.873 218 V CB 1.594 33.420 31.823 0.004 0.000 0.992 218 V HN 1.269 nan 8.190 nan 0.000 0.428 219 A N 5.454 128.192 122.820 -0.136 0.000 2.279 219 A HA 1.015 5.334 4.320 -0.000 0.000 0.303 219 A C -0.018 177.513 177.584 -0.088 0.000 1.108 219 A CA -0.556 51.383 52.037 -0.163 0.000 0.830 219 A CB 0.908 19.576 19.000 -0.554 0.000 1.106 219 A HN 1.073 nan 8.150 nan 0.000 0.493 220 R N -0.012 120.484 120.500 -0.007 0.000 2.687 220 R HA 0.469 4.809 4.340 -0.000 0.000 0.265 220 R C -1.739 174.610 176.300 0.081 0.000 1.048 220 R CA -0.783 55.325 56.100 0.012 0.000 0.884 220 R CB 0.433 30.780 30.300 0.079 0.000 1.258 220 R HN 0.584 nan 8.270 nan 0.000 0.469 221 Y N 0.231 120.644 120.300 0.188 0.000 2.421 221 Y HA 0.414 4.964 4.550 -0.000 0.000 0.366 221 Y C 0.615 176.662 175.900 0.244 0.000 1.360 221 Y CA -0.564 57.684 58.100 0.247 0.000 1.663 221 Y CB 0.781 39.323 38.460 0.136 0.000 1.677 221 Y HN 0.544 nan 8.280 nan 0.000 0.584 222 C N 2.134 121.681 119.300 0.412 0.000 2.325 222 C HA 0.186 4.646 4.460 -0.000 0.000 0.347 222 C C 0.622 175.684 174.990 0.119 0.000 1.263 222 C CA -0.798 58.324 59.018 0.174 0.000 1.806 222 C CB -1.029 26.783 27.740 0.119 0.000 2.405 222 C HN 0.740 nan 8.230 nan 0.000 0.537 223 D N 3.852 124.293 120.400 0.068 0.000 2.348 223 D HA 0.059 4.699 4.640 -0.000 0.000 0.211 223 D C 0.743 177.060 176.300 0.028 0.000 0.998 223 D CA 0.448 54.480 54.000 0.054 0.000 0.873 223 D CB -0.031 40.794 40.800 0.042 0.000 0.925 223 D HN 0.577 nan 8.370 nan 0.000 0.524 224 L N 1.796 123.027 121.223 0.014 0.000 2.467 224 L HA 0.168 4.508 4.340 -0.000 0.000 0.270 224 L C -1.380 175.496 176.870 0.009 0.000 1.205 224 L CA -1.378 53.464 54.840 0.004 0.000 0.828 224 L CB -0.489 41.564 42.059 -0.011 0.000 1.101 224 L HN -0.172 nan 8.230 nan 0.000 0.479 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.102 63.100 0.004 0.000 0.800 225 P CB 0.000 31.701 31.700 0.001 0.000 0.726