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 1b42_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESANEV AKKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVR SXXXXXXPST DATA SEQUENCE ADLLSNYALQ NVMISILNPV ASSLKWRCPF PDQWIKDFYI PHGNKMLQPF DATA SEQUENCE APSYSAEMRL LSIYTGENMR LTRVTKSDAV NYEKKMYYLN KIVRNKVVVN DATA SEQUENCE FDYPNQEYDY FHMYFMLRTV YCNKTFPTTK AKVLFLQQSI FRFLNIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 D N 5.767 126.165 120.400 -0.004 0.000 2.563 2 D HA 0.245 nan 4.640 nan 0.000 0.222 2 D C -1.264 175.027 176.300 -0.016 0.000 1.145 2 D CA -0.892 53.101 54.000 -0.012 0.000 1.001 2 D CB -0.320 40.470 40.800 -0.016 0.000 1.049 2 D HN 0.238 8.609 8.370 0.001 0.000 0.515 3 V N -1.377 118.526 119.914 -0.017 0.000 2.644 3 V HA 0.769 nan 4.120 nan 0.000 0.295 3 V C -1.479 174.594 176.094 -0.035 0.000 1.053 3 V CA -1.579 60.707 62.300 -0.023 0.000 0.987 3 V CB 0.909 32.720 31.823 -0.019 0.000 1.006 3 V HN -0.524 7.657 8.190 -0.015 0.000 0.472 4 V N 4.638 124.522 119.914 -0.051 0.000 3.242 4 V HA 0.418 nan 4.120 nan 0.000 0.298 4 V C -2.447 173.587 176.094 -0.099 0.000 1.352 4 V CA -0.657 61.602 62.300 -0.068 0.000 1.052 4 V CB 4.550 36.326 31.823 -0.077 0.000 1.101 4 V HN 0.944 9.104 8.190 -0.051 0.000 0.446 5 S N 2.036 117.674 115.700 -0.102 0.000 2.552 5 S HA 0.457 nan 4.470 nan 0.000 0.314 5 S C -1.722 172.789 174.600 -0.149 0.000 1.099 5 S CA -0.849 57.274 58.200 -0.129 0.000 1.070 5 S CB 1.199 64.352 63.200 -0.078 0.000 0.998 5 S HN 0.110 8.371 8.310 -0.081 0.000 0.474 6 L N 4.189 125.267 121.223 -0.243 0.000 2.354 6 L HA 0.210 nan 4.340 nan 0.000 0.264 6 L C -0.484 176.315 176.870 -0.118 0.000 1.008 6 L CA -0.252 54.467 54.840 -0.202 0.000 0.819 6 L CB 3.471 45.383 42.059 -0.246 0.000 1.339 6 L HN 0.182 8.205 8.230 -0.346 0.000 0.420 7 D N 0.612 121.005 120.400 -0.012 0.000 2.146 7 D HA -0.041 nan 4.640 nan 0.000 0.209 7 D C -1.077 175.328 176.300 0.175 0.000 0.973 7 D CA 1.770 55.818 54.000 0.080 0.000 0.860 7 D CB 0.710 41.536 40.800 0.044 0.000 1.015 7 D HN 0.161 8.504 8.370 -0.045 0.000 0.465 8 K N -3.924 116.459 120.400 -0.028 0.000 2.509 8 K HA 0.307 nan 4.320 nan 0.000 0.266 8 K C -2.435 173.844 176.600 -0.535 0.000 0.987 8 K CA -3.185 52.776 56.287 -0.545 0.000 0.868 8 K CB 0.341 32.591 32.500 -0.417 0.000 1.421 8 K HN -0.741 7.474 8.250 -0.059 0.000 0.444 9 P HA 0.325 nan 4.420 nan 0.000 0.281 9 P C -0.924 176.055 177.300 -0.535 0.000 1.281 9 P CA -1.060 61.610 63.100 -0.717 0.000 0.811 9 P CB 0.816 31.818 31.700 -1.163 0.000 1.154 10 F N -0.589 119.219 119.950 -0.237 0.000 2.502 10 F HA -0.077 nan 4.527 nan 0.000 0.371 10 F C 0.454 176.028 175.800 -0.378 0.000 1.083 10 F CA 0.354 58.230 58.000 -0.207 0.000 1.174 10 F CB -0.260 38.672 39.000 -0.114 0.000 1.096 10 F HN 0.341 8.498 8.300 -0.239 0.000 0.545 11 M N 2.033 121.574 119.600 -0.098 0.000 2.447 11 M HA -0.014 nan 4.480 nan 0.000 0.266 11 M C -1.147 174.841 176.300 -0.519 0.000 1.120 11 M CA 0.802 55.907 55.300 -0.326 0.000 1.166 11 M CB 1.185 33.627 32.600 -0.263 0.000 1.349 11 M HN 0.524 9.184 8.290 0.033 -0.350 0.463 12 Y N -4.659 115.721 120.300 0.133 0.000 2.570 12 Y HA 0.224 nan 4.550 nan 0.000 0.345 12 Y C 1.000 176.988 175.900 0.147 0.000 1.014 12 Y CA -1.528 56.673 58.100 0.168 0.000 1.063 12 Y CB 2.444 41.001 38.460 0.162 0.000 1.272 12 Y HN -1.045 7.547 8.280 0.207 -0.188 0.477 13 F N 3.501 123.593 119.950 0.238 0.000 2.087 13 F HA -0.484 nan 4.527 nan 0.000 0.299 13 F C 1.268 177.096 175.800 0.046 0.000 1.100 13 F CA 4.532 62.612 58.000 0.134 0.000 1.226 13 F CB 0.383 39.510 39.000 0.212 0.000 0.983 13 F HN 0.143 8.780 8.300 0.563 0.000 0.479 14 E N -3.524 116.664 120.200 -0.020 0.000 2.333 14 E HA -0.308 nan 4.350 nan 0.000 0.198 14 E C 1.183 177.682 176.600 -0.169 0.000 1.007 14 E CA 2.492 58.808 56.400 -0.140 0.000 0.845 14 E CB -1.073 28.643 29.700 0.027 0.000 0.766 14 E HN 0.507 8.992 8.360 0.239 0.018 0.507 15 E N -3.322 116.824 120.200 -0.090 0.000 2.285 15 E HA -0.156 nan 4.350 nan 0.000 0.194 15 E C 0.646 177.076 176.600 -0.284 0.000 0.997 15 E CA 0.458 56.846 56.400 -0.019 0.000 0.845 15 E CB 0.463 30.286 29.700 0.205 0.000 0.782 15 E HN -0.513 7.665 8.360 -0.017 0.172 0.491 16 I N 1.813 121.969 120.570 -0.691 0.000 2.769 16 I HA -0.297 nan 4.170 nan 0.000 0.285 16 I C -0.368 175.402 176.117 -0.577 0.000 1.173 16 I CA 0.977 61.623 61.300 -1.090 0.000 1.389 16 I CB -0.502 36.978 38.000 -0.866 0.000 1.404 16 I HN -0.555 7.155 8.210 -0.595 0.143 0.544 17 D N 5.351 125.526 120.400 -0.376 0.000 2.370 17 D HA -0.056 nan 4.640 nan 0.000 0.230 17 D C -1.537 174.592 176.300 -0.284 0.000 1.143 17 D CA 0.014 53.910 54.000 -0.175 0.000 0.834 17 D CB -0.269 40.546 40.800 0.025 0.000 0.944 17 D HN 0.221 8.327 8.370 -0.440 0.000 0.504 18 N N -2.366 116.047 118.700 -0.479 0.000 3.227 18 N HA 0.016 nan 4.740 nan 0.000 0.241 18 N C -2.718 172.394 175.510 -0.662 0.000 1.480 18 N CA -0.458 52.133 53.050 -0.766 0.000 0.886 18 N CB 2.851 40.476 38.487 -1.437 0.000 1.406 18 N HN -0.721 7.343 8.380 -0.413 0.068 0.514 19 E N -3.751 116.163 120.200 -0.477 0.000 2.430 19 E HA 0.465 nan 4.350 nan 0.000 0.279 19 E C -2.378 174.235 176.600 0.020 0.000 1.003 19 E CA -1.134 55.205 56.400 -0.102 0.000 0.801 19 E CB 3.531 33.205 29.700 -0.042 0.000 1.313 19 E HN 0.027 8.096 8.360 -0.484 0.000 0.459 20 L N -0.216 121.131 121.223 0.206 0.000 2.434 20 L HA 0.274 nan 4.340 nan 0.000 0.260 20 L C -1.897 175.144 176.870 0.286 0.000 0.983 20 L CA -1.271 53.730 54.840 0.268 0.000 0.820 20 L CB 3.818 46.127 42.059 0.417 0.000 1.361 20 L HN 0.169 8.437 8.230 0.261 0.118 0.410 21 D N 1.167 121.667 120.400 0.166 0.000 2.417 21 D HA -0.024 nan 4.640 nan 0.000 0.250 21 D C -1.458 174.793 176.300 -0.083 0.000 1.166 21 D CA 0.397 54.432 54.000 0.058 0.000 0.881 21 D CB 0.282 41.086 40.800 0.007 0.000 1.164 21 D HN -0.172 8.284 8.370 0.145 0.000 0.467 22 Y N 2.456 122.543 120.300 -0.354 0.000 2.526 22 Y HA -0.170 nan 4.550 nan 0.000 0.330 22 Y C -0.737 174.727 175.900 -0.727 0.000 1.156 22 Y CA 0.735 58.295 58.100 -0.900 0.000 1.419 22 Y CB 0.713 38.837 38.460 -0.559 0.000 1.250 22 Y HN 0.115 8.411 8.280 0.027 0.000 0.540 23 E N 8.445 127.612 120.200 -1.721 0.000 2.055 23 E HA 0.355 nan 4.350 nan 0.000 0.274 23 E C -1.233 174.535 176.600 -1.386 0.000 0.949 23 E CA -3.974 51.785 56.400 -1.068 0.000 0.775 23 E CB 0.322 29.709 29.700 -0.522 0.000 1.097 23 E HN 0.099 6.999 8.360 -2.433 0.000 0.404 24 P HA -0.181 nan 4.420 nan 0.000 0.224 24 P C 0.791 177.870 177.300 -0.368 0.000 1.142 24 P CA 1.979 64.699 63.100 -0.633 0.000 0.778 24 P CB 0.083 31.634 31.700 -0.249 0.000 0.764 25 E N -1.315 118.664 120.200 -0.369 0.000 2.347 25 E HA -0.112 nan 4.350 nan 0.000 0.196 25 E C 2.074 178.544 176.600 -0.215 0.000 1.008 25 E CA 2.216 58.483 56.400 -0.221 0.000 0.852 25 E CB -1.046 28.550 29.700 -0.173 0.000 0.783 25 E HN 0.587 8.584 8.360 -0.452 0.091 0.505 26 S N 0.485 115.972 115.700 -0.355 0.000 2.453 26 S HA -0.152 nan 4.470 nan 0.000 0.231 26 S C 1.708 176.164 174.600 -0.240 0.000 1.005 26 S CA 2.431 60.335 58.200 -0.494 0.000 0.949 26 S CB -0.100 62.509 63.200 -0.984 0.000 0.774 26 S HN 0.295 8.257 8.310 -0.493 0.052 0.510 27 A N 1.650 124.417 122.820 -0.088 0.000 2.067 27 A HA -0.086 nan 4.320 nan 0.000 0.219 27 A C 1.035 178.651 177.584 0.054 0.000 1.158 27 A CA 2.278 54.344 52.037 0.048 0.000 0.661 27 A CB -0.595 18.437 19.000 0.054 0.000 0.801 27 A HN -0.340 7.693 8.150 -0.131 0.038 0.452 28 N N -3.938 114.770 118.700 0.014 0.000 2.398 28 N HA 0.038 nan 4.740 nan 0.000 0.188 28 N C -1.049 174.495 175.510 0.057 0.000 1.122 28 N CA 0.234 53.300 53.050 0.027 0.000 0.866 28 N CB 0.665 39.151 38.487 -0.002 0.000 0.970 28 N HN -0.456 7.751 8.380 -0.034 0.152 0.462 29 E N -0.485 119.777 120.200 0.102 0.000 2.231 29 E HA 0.086 nan 4.350 nan 0.000 0.277 29 E C -0.260 176.448 176.600 0.179 0.000 0.999 29 E CA -0.532 55.965 56.400 0.162 0.000 0.827 29 E CB 1.552 31.416 29.700 0.273 0.000 1.101 29 E HN -0.677 7.548 8.360 0.104 0.197 0.393 30 V N 4.629 124.617 119.914 0.123 0.000 2.703 30 V HA -0.229 nan 4.120 nan 0.000 0.300 30 V C 1.146 177.293 176.094 0.089 0.000 1.063 30 V CA 0.545 62.899 62.300 0.089 0.000 1.240 30 V CB -0.583 31.279 31.823 0.066 0.000 0.845 30 V HN 0.503 8.757 8.190 0.106 0.000 0.476 31 A N 6.672 129.540 122.820 0.080 0.000 2.021 31 A HA 0.052 nan 4.320 nan 0.000 0.216 31 A C -0.300 177.306 177.584 0.037 0.000 1.163 31 A CA 2.177 54.254 52.037 0.066 0.000 0.676 31 A CB 0.244 19.292 19.000 0.080 0.000 0.818 31 A HN 0.502 8.697 8.150 0.076 0.000 0.453 32 K N -3.628 116.795 120.400 0.038 0.000 2.508 32 K HA 0.208 nan 4.320 nan 0.000 0.260 32 K C -1.698 174.928 176.600 0.043 0.000 0.949 32 K CA -0.646 55.665 56.287 0.039 0.000 0.834 32 K CB 1.788 34.304 32.500 0.028 0.000 1.365 32 K HN -0.359 7.915 8.250 0.040 0.000 0.437 33 K N -1.223 119.217 120.400 0.066 0.000 2.464 33 K HA 0.147 nan 4.320 nan 0.000 0.206 33 K C -0.430 176.216 176.600 0.077 0.000 1.186 33 K CA 0.408 56.742 56.287 0.078 0.000 0.990 33 K CB 0.551 33.119 32.500 0.114 0.000 1.003 33 K HN 0.371 8.672 8.250 0.084 0.000 0.562 34 L N 1.851 123.111 121.223 0.062 0.000 2.346 34 L HA 0.487 nan 4.340 nan 0.000 0.274 34 L C -2.413 174.419 176.870 -0.062 0.000 1.007 34 L CA -3.444 51.408 54.840 0.020 0.000 0.818 34 L CB 2.214 44.274 42.059 0.002 0.000 1.284 34 L HN -0.610 7.656 8.230 0.060 0.000 0.424 35 P HA 0.023 nan 4.420 nan 0.000 0.275 35 P C -1.448 175.723 177.300 -0.215 0.000 1.228 35 P CA 0.132 63.045 63.100 -0.311 0.000 0.786 35 P CB 0.367 31.819 31.700 -0.413 0.000 0.927 36 Y N -5.288 114.964 120.300 -0.081 0.000 4.079 36 Y HA -0.429 nan 4.550 nan 0.000 0.223 36 Y C 1.080 176.902 175.900 -0.129 0.000 1.155 36 Y CA 0.788 58.833 58.100 -0.091 0.000 1.805 36 Y CB -3.210 35.186 38.460 -0.107 0.000 1.571 36 Y HN 0.235 8.223 8.280 -0.487 0.000 0.654 37 Q N 0.246 120.033 119.800 -0.023 0.000 2.170 37 Q HA -0.391 nan 4.340 nan 0.000 0.203 37 Q C 1.680 177.667 176.000 -0.023 0.000 0.976 37 Q CA 3.699 59.469 55.803 -0.055 0.000 0.858 37 Q CB -0.314 28.423 28.738 -0.001 0.000 0.907 37 Q HN -0.586 7.620 8.270 -0.053 0.032 0.433 38 G N -2.525 106.281 108.800 0.010 0.000 2.408 38 G HA2 -0.316 nan 3.960 nan 0.000 0.217 38 G HA3 -0.316 nan 3.960 nan 0.000 0.217 38 G C 1.549 176.439 174.900 -0.016 0.000 1.150 38 G CA 1.694 46.804 45.100 0.017 0.000 0.776 38 G HN 0.539 8.817 8.290 0.017 0.023 0.542 39 Q N 1.482 121.284 119.800 0.003 0.000 2.123 39 Q HA -0.123 nan 4.340 nan 0.000 0.199 39 Q C 2.445 178.362 176.000 -0.138 0.000 0.966 39 Q CA 2.122 57.910 55.803 -0.024 0.000 0.845 39 Q CB -0.487 28.311 28.738 0.101 0.000 0.907 39 Q HN -0.609 7.591 8.270 0.045 0.097 0.439 40 L N 1.065 122.200 121.223 -0.147 0.000 1.994 40 L HA -0.353 nan 4.340 nan 0.000 0.208 40 L C 1.315 178.086 176.870 -0.166 0.000 1.071 40 L CA 3.170 57.864 54.840 -0.243 0.000 0.745 40 L CB -0.403 41.392 42.059 -0.440 0.000 0.892 40 L HN -0.191 7.971 8.230 -0.113 0.000 0.431 41 K N -1.001 119.347 120.400 -0.087 0.000 2.020 41 K HA -0.400 nan 4.320 nan 0.000 0.212 41 K C 2.384 178.944 176.600 -0.066 0.000 1.050 41 K CA 3.627 59.908 56.287 -0.011 0.000 0.929 41 K CB -0.194 32.320 32.500 0.023 0.000 0.714 41 K HN -0.215 7.988 8.250 -0.078 0.000 0.443 42 L N -1.852 119.274 121.223 -0.162 0.000 2.046 42 L HA -0.340 nan 4.340 nan 0.000 0.208 42 L C 2.440 179.155 176.870 -0.257 0.000 1.077 42 L CA 2.733 57.415 54.840 -0.262 0.000 0.747 42 L CB -0.141 41.590 42.059 -0.548 0.000 0.896 42 L HN -0.413 7.716 8.230 -0.169 0.000 0.432 43 L N -0.840 120.195 121.223 -0.312 0.000 2.017 43 L HA -0.344 nan 4.340 nan 0.000 0.208 43 L C 1.781 178.689 176.870 0.063 0.000 1.073 43 L CA 3.277 58.117 54.840 0.001 0.000 0.745 43 L CB -0.429 41.619 42.059 -0.019 0.000 0.894 43 L HN 0.150 8.053 8.230 -0.366 0.107 0.432 44 L N -2.654 118.571 121.223 0.003 0.000 2.005 44 L HA -0.414 nan 4.340 nan 0.000 0.207 44 L C 2.187 179.130 176.870 0.122 0.000 1.072 44 L CA 3.448 58.312 54.840 0.041 0.000 0.744 44 L CB -0.849 41.205 42.059 -0.008 0.000 0.895 44 L HN 0.132 8.331 8.230 -0.051 0.000 0.433 45 G N -2.319 106.539 108.800 0.097 0.000 2.440 45 G HA2 -0.402 nan 3.960 nan 0.000 0.218 45 G HA3 -0.402 nan 3.960 nan 0.000 0.218 45 G C 1.247 176.335 174.900 0.313 0.000 1.154 45 G CA 2.137 47.338 45.100 0.169 0.000 0.767 45 G HN -0.334 7.980 8.290 0.040 0.000 0.552 46 E N 1.995 122.376 120.200 0.302 0.000 2.216 46 E HA -0.182 nan 4.350 nan 0.000 0.192 46 E C 2.560 179.436 176.600 0.460 0.000 0.988 46 E CA 2.161 58.817 56.400 0.426 0.000 0.834 46 E CB -0.136 29.847 29.700 0.472 0.000 0.772 46 E HN -0.297 8.199 8.360 0.226 0.000 0.479 47 L N 0.112 121.564 121.223 0.381 0.000 2.056 47 L HA -0.308 nan 4.340 nan 0.000 0.207 47 L C 1.639 178.723 176.870 0.356 0.000 1.078 47 L CA 2.890 57.942 54.840 0.353 0.000 0.749 47 L CB 0.028 42.197 42.059 0.184 0.000 0.901 47 L HN -0.008 8.324 8.230 0.313 0.086 0.433 48 F N 0.765 120.832 119.950 0.194 0.000 2.051 48 F HA -0.464 nan 4.527 nan 0.000 0.296 48 F C 1.401 177.343 175.800 0.237 0.000 1.122 48 F CA 3.885 61.990 58.000 0.174 0.000 1.201 48 F CB 0.053 39.131 39.000 0.130 0.000 0.978 48 F HN 0.064 8.634 8.300 0.449 0.000 0.472 49 F N -0.750 119.278 119.950 0.131 0.000 2.065 49 F HA -0.433 nan 4.527 nan 0.000 0.298 49 F C 1.522 177.300 175.800 -0.035 0.000 1.112 49 F CA 3.082 61.086 58.000 0.007 0.000 1.212 49 F CB -0.107 38.956 39.000 0.104 0.000 0.975 49 F HN -0.383 8.278 8.300 0.601 0.000 0.476 50 L N -2.387 118.722 121.223 -0.190 0.000 2.093 50 L HA -0.364 nan 4.340 nan 0.000 0.208 50 L C 2.354 179.143 176.870 -0.135 0.000 1.085 50 L CA 2.225 56.855 54.840 -0.350 0.000 0.755 50 L CB -1.170 40.803 42.059 -0.143 0.000 0.904 50 L HN -0.400 7.943 8.230 0.190 0.000 0.435 51 S N -1.009 114.800 115.700 0.181 0.000 2.419 51 S HA -0.328 nan 4.470 nan 0.000 0.233 51 S C 1.773 176.497 174.600 0.207 0.000 1.016 51 S CA 4.075 62.501 58.200 0.377 0.000 0.974 51 S CB -0.428 62.976 63.200 0.340 0.000 0.786 51 S HN 0.048 8.490 8.310 0.220 0.000 0.492 52 K N 2.730 123.073 120.400 -0.095 0.000 2.031 52 K HA -0.227 nan 4.320 nan 0.000 0.205 52 K C 1.776 178.222 176.600 -0.258 0.000 1.049 52 K CA 3.181 59.356 56.287 -0.188 0.000 0.939 52 K CB -0.231 32.053 32.500 -0.359 0.000 0.717 52 K HN -0.708 7.303 8.250 -0.187 0.126 0.438 53 L N -1.808 119.183 121.223 -0.387 0.000 2.131 53 L HA -0.402 nan 4.340 nan 0.000 0.210 53 L C 1.843 178.598 176.870 -0.192 0.000 1.092 53 L CA 2.826 57.443 54.840 -0.372 0.000 0.759 53 L CB -0.592 41.167 42.059 -0.500 0.000 0.903 53 L HN -0.575 7.297 8.230 -0.471 0.075 0.435 54 Q N -0.804 118.907 119.800 -0.148 0.000 2.016 54 Q HA -0.361 nan 4.340 nan 0.000 0.200 54 Q C 2.707 178.649 176.000 -0.097 0.000 0.978 54 Q CA 3.523 59.244 55.803 -0.137 0.000 0.833 54 Q CB -0.304 28.364 28.738 -0.116 0.000 0.895 54 Q HN -0.225 7.857 8.270 -0.145 0.101 0.427 55 R N -0.778 119.745 120.500 0.039 0.000 2.117 55 R HA -0.306 nan 4.340 nan 0.000 0.243 55 R C 2.093 178.484 176.300 0.152 0.000 1.143 55 R CA 2.688 58.879 56.100 0.152 0.000 0.968 55 R CB -0.026 30.476 30.300 0.335 0.000 0.863 55 R HN -0.375 7.902 8.270 0.113 0.062 0.444 56 H N -4.599 114.435 119.070 -0.060 0.000 2.533 56 H HA 0.040 nan 4.556 nan 0.000 0.271 56 H C 0.216 175.499 175.328 -0.074 0.000 1.000 56 H CA -0.457 55.556 56.048 -0.059 0.000 1.149 56 H CB 0.158 29.883 29.762 -0.062 0.000 1.375 56 H HN -0.416 7.935 8.280 0.292 0.105 0.582 57 G N 0.314 109.124 108.800 0.016 0.000 2.168 57 G HA2 -0.365 nan 3.960 nan 0.000 0.257 57 G HA3 -0.365 nan 3.960 nan 0.000 0.257 57 G C 0.290 175.158 174.900 -0.052 0.000 0.997 57 G CA 1.129 46.206 45.100 -0.039 0.000 0.708 57 G HN 0.332 8.414 8.290 0.004 0.210 0.520 58 I N -6.210 114.322 120.570 -0.063 0.000 4.018 58 I HA 0.170 nan 4.170 nan 0.000 0.337 58 I C 0.003 176.030 176.117 -0.150 0.000 1.327 58 I CA -0.624 60.623 61.300 -0.089 0.000 1.100 58 I CB 0.440 38.399 38.000 -0.068 0.000 1.025 58 I HN 0.022 8.156 8.210 -0.053 0.043 0.396 59 L N 1.216 122.324 121.223 -0.191 0.000 2.084 59 L HA -0.083 nan 4.340 nan 0.000 0.202 59 L C -0.454 176.284 176.870 -0.220 0.000 1.074 59 L CA 1.978 56.659 54.840 -0.264 0.000 0.757 59 L CB 0.609 42.459 42.059 -0.348 0.000 0.918 59 L HN -0.518 7.559 8.230 -0.167 0.053 0.444 60 D N -2.368 117.932 120.400 -0.166 0.000 2.531 60 D HA -0.277 nan 4.640 nan 0.000 0.239 60 D C 0.894 177.126 176.300 -0.114 0.000 1.144 60 D CA 2.243 56.166 54.000 -0.127 0.000 0.869 60 D CB -0.060 40.682 40.800 -0.097 0.000 1.160 60 D HN -0.589 7.689 8.370 -0.154 0.000 0.484 61 G N 5.612 114.347 108.800 -0.109 0.000 2.176 61 G HA2 -0.474 nan 3.960 nan 0.000 0.253 61 G HA3 -0.474 nan 3.960 nan 0.000 0.253 61 G C -1.352 173.483 174.900 -0.108 0.000 0.979 61 G CA 0.115 45.159 45.100 -0.094 0.000 0.641 61 G HN 0.929 9.043 8.290 -0.114 0.107 0.530 62 A N 0.355 123.087 122.820 -0.146 0.000 2.264 62 A HA 0.605 nan 4.320 nan 0.000 0.304 62 A C -1.414 176.059 177.584 -0.184 0.000 1.100 62 A CA -1.073 50.870 52.037 -0.156 0.000 0.839 62 A CB 1.675 20.565 19.000 -0.182 0.000 1.121 62 A HN -0.421 7.569 8.150 -0.170 0.058 0.496 63 T N 1.481 115.944 114.554 -0.152 0.000 2.758 63 T HA 0.425 nan 4.350 nan 0.000 0.285 63 T C -1.127 173.469 174.700 -0.173 0.000 0.981 63 T CA -0.172 61.838 62.100 -0.151 0.000 0.965 63 T CB 0.879 69.704 68.868 -0.072 0.000 0.927 63 T HN 0.184 8.353 8.240 -0.119 0.000 0.448 64 V N 8.551 128.297 119.914 -0.281 0.000 2.368 64 V HA 0.451 nan 4.120 nan 0.000 0.266 64 V C -1.038 175.066 176.094 0.016 0.000 1.045 64 V CA -0.190 61.975 62.300 -0.225 0.000 0.899 64 V CB 0.238 31.706 31.823 -0.591 0.000 1.006 64 V HN 1.082 8.933 8.190 -0.395 0.102 0.470 65 V N 9.541 129.497 119.914 0.069 0.000 2.353 65 V HA 0.317 nan 4.120 nan 0.000 0.264 65 V C -1.544 174.687 176.094 0.230 0.000 1.049 65 V CA -0.843 61.545 62.300 0.147 0.000 0.896 65 V CB -0.644 31.237 31.823 0.096 0.000 1.025 65 V HN 0.751 8.960 8.190 0.032 0.000 0.475 66 Y N 9.699 130.111 120.300 0.188 0.000 2.369 66 Y HA 0.572 nan 4.550 nan 0.000 0.337 66 Y C -2.279 173.738 175.900 0.194 0.000 0.961 66 Y CA -2.767 55.464 58.100 0.218 0.000 1.186 66 Y CB 1.659 40.291 38.460 0.287 0.000 1.139 66 Y HN 0.705 9.227 8.280 0.404 0.000 0.494 67 I N 6.896 127.742 120.570 0.461 0.000 2.354 67 I HA 0.377 nan 4.170 nan 0.000 0.292 67 I C -0.653 175.702 176.117 0.397 0.000 0.989 67 I CA -0.568 60.944 61.300 0.352 0.000 1.188 67 I CB 1.390 39.529 38.000 0.233 0.000 1.342 67 I HN 0.697 9.089 8.210 0.304 0.000 0.457 68 G N 6.519 115.513 108.800 0.322 0.000 2.203 68 G HA2 -0.375 nan 3.960 nan 0.000 0.231 68 G HA3 -0.375 nan 3.960 nan 0.000 0.231 68 G C -0.235 174.846 174.900 0.303 0.000 1.058 68 G CA 0.347 45.614 45.100 0.279 0.000 0.781 68 G HN 0.630 9.078 8.290 0.263 0.000 0.496 69 S N -0.466 115.335 115.700 0.169 0.000 2.501 69 S HA -0.058 nan 4.470 nan 0.000 0.220 69 S C 0.335 174.847 174.600 -0.147 0.000 0.997 69 S CA 0.275 58.364 58.200 -0.186 0.000 0.919 69 S CB 0.589 63.632 63.200 -0.262 0.000 0.778 69 S HN -0.623 7.806 8.310 0.198 0.000 0.523 70 A N 2.990 125.675 122.820 -0.225 0.000 2.354 70 A HA 0.313 nan 4.320 nan 0.000 0.269 70 A C -1.743 175.780 177.584 -0.101 0.000 1.109 70 A CA -2.205 49.631 52.037 -0.334 0.000 0.800 70 A CB 0.306 18.957 19.000 -0.580 0.000 1.045 70 A HN -0.361 8.015 8.150 -0.182 -0.335 0.489 71 P HA -0.098 nan 4.420 nan 0.000 0.221 71 P C 0.179 177.478 177.300 -0.003 0.000 1.150 71 P CA 0.479 63.551 63.100 -0.046 0.000 0.800 71 P CB 0.645 32.352 31.700 0.013 0.000 0.787 72 G N -2.851 105.946 108.800 -0.006 0.000 2.198 72 G HA2 -0.444 nan 3.960 nan 0.000 0.260 72 G HA3 -0.444 nan 3.960 nan 0.000 0.260 72 G C 1.088 175.904 174.900 -0.139 0.000 1.025 72 G CA 0.609 45.644 45.100 -0.108 0.000 0.769 72 G HN 0.259 8.538 8.290 0.027 0.028 0.507 73 T N 3.251 117.807 114.554 0.003 0.000 2.653 73 T HA -0.363 nan 4.350 nan 0.000 0.268 73 T C 2.013 176.788 174.700 0.124 0.000 1.035 73 T CA 4.013 66.146 62.100 0.054 0.000 1.154 73 T CB -0.703 68.204 68.868 0.064 0.000 0.862 73 T HN 0.162 8.404 8.240 0.052 0.029 0.441 74 H N 0.762 119.910 119.070 0.129 0.000 2.521 74 H HA -0.124 nan 4.556 nan 0.000 0.286 74 H C 1.507 176.854 175.328 0.032 0.000 1.034 74 H CA 2.683 58.807 56.048 0.128 0.000 1.278 74 H CB -0.945 28.864 29.762 0.079 0.000 1.386 74 H HN 0.039 8.771 8.280 0.226 -0.317 0.567 75 I N 0.049 120.156 120.570 -0.772 0.000 2.614 75 I HA -0.405 nan 4.170 nan 0.000 0.258 75 I C 1.367 177.200 176.117 -0.475 0.000 1.189 75 I CA 2.733 63.664 61.300 -0.614 0.000 1.462 75 I CB -0.639 36.994 38.000 -0.613 0.000 1.092 75 I HN 0.151 7.722 8.210 -0.768 0.178 0.442 76 R N 0.411 120.734 120.500 -0.294 0.000 2.092 76 R HA -0.298 nan 4.340 nan 0.000 0.231 76 R C 1.485 177.571 176.300 -0.357 0.000 1.119 76 R CA 2.601 58.561 56.100 -0.233 0.000 0.970 76 R CB -0.894 29.439 30.300 0.056 0.000 0.864 76 R HN -0.592 7.525 8.270 -0.195 0.036 0.440 77 Y N -0.831 119.034 120.300 -0.724 0.000 2.163 77 Y HA -0.273 nan 4.550 nan 0.000 0.288 77 Y C 1.520 177.222 175.900 -0.331 0.000 1.136 77 Y CA 3.478 61.062 58.100 -0.860 0.000 1.147 77 Y CB -0.144 37.627 38.460 -1.148 0.000 0.987 77 Y HN -0.866 7.069 8.280 -0.426 0.089 0.509 78 L N -1.585 119.645 121.223 0.012 0.000 2.012 78 L HA -0.537 nan 4.340 nan 0.000 0.210 78 L C 1.985 178.965 176.870 0.184 0.000 1.073 78 L CA 3.366 58.322 54.840 0.194 0.000 0.748 78 L CB -0.475 41.759 42.059 0.291 0.000 0.891 78 L HN -0.531 7.697 8.230 -0.002 0.000 0.431 79 R N -1.196 119.166 120.500 -0.229 0.000 2.096 79 R HA -0.451 nan 4.340 nan 0.000 0.240 79 R C 2.244 178.573 176.300 0.049 0.000 1.139 79 R CA 3.315 59.286 56.100 -0.215 0.000 0.952 79 R CB -0.651 29.216 30.300 -0.721 0.000 0.854 79 R HN -0.052 7.938 8.270 -0.467 0.000 0.436 80 D N -1.550 118.770 120.400 -0.134 0.000 2.117 80 D HA -0.168 nan 4.640 nan 0.000 0.198 80 D C 2.219 178.477 176.300 -0.070 0.000 0.982 80 D CA 3.178 57.105 54.000 -0.122 0.000 0.828 80 D CB -0.516 40.127 40.800 -0.262 0.000 0.967 80 D HN -0.359 7.784 8.370 -0.253 0.075 0.464 81 H N 2.154 121.041 119.070 -0.304 0.000 2.289 81 H HA -0.352 nan 4.556 nan 0.000 0.296 81 H C 2.303 177.488 175.328 -0.238 0.000 1.091 81 H CA 4.047 59.877 56.048 -0.362 0.000 1.274 81 H CB 0.201 29.653 29.762 -0.518 0.000 1.364 81 H HN 0.049 8.193 8.280 -0.227 0.000 0.490 82 F N -3.690 116.368 119.950 0.180 0.000 2.456 82 F HA -0.279 nan 4.527 nan 0.000 0.298 82 F C 1.323 177.196 175.800 0.121 0.000 1.104 82 F CA 3.021 61.112 58.000 0.153 0.000 1.435 82 F CB -0.267 38.904 39.000 0.285 0.000 1.078 82 F HN -0.485 7.994 8.300 0.300 0.000 0.546 83 Y N 0.688 121.100 120.300 0.187 0.000 2.220 83 Y HA -0.469 nan 4.550 nan 0.000 0.291 83 Y C 1.959 177.873 175.900 0.023 0.000 1.129 83 Y CA 4.100 62.268 58.100 0.114 0.000 1.161 83 Y CB 0.135 38.652 38.460 0.096 0.000 0.997 83 Y HN -0.365 8.143 8.280 0.428 0.028 0.522 84 N N -0.473 118.316 118.700 0.149 0.000 2.515 84 N HA -0.197 nan 4.740 nan 0.000 0.185 84 N C 0.844 176.305 175.510 -0.082 0.000 1.109 84 N CA 2.451 55.516 53.050 0.025 0.000 0.903 84 N CB -0.041 38.459 38.487 0.022 0.000 0.969 84 N HN -0.018 8.462 8.380 0.167 0.000 0.450 85 L N -2.849 118.312 121.223 -0.103 0.000 2.529 85 L HA 0.102 nan 4.340 nan 0.000 0.223 85 L C 0.512 177.342 176.870 -0.067 0.000 1.113 85 L CA 0.505 55.283 54.840 -0.104 0.000 0.861 85 L CB 0.387 42.373 42.059 -0.123 0.000 1.012 85 L HN -0.411 7.592 8.230 -0.066 0.187 0.461 86 G N -2.119 106.627 108.800 -0.089 0.000 2.176 86 G HA2 -0.355 nan 3.960 nan 0.000 0.232 86 G HA3 -0.355 nan 3.960 nan 0.000 0.232 86 G C -0.339 174.520 174.900 -0.068 0.000 0.986 86 G CA 0.015 45.050 45.100 -0.109 0.000 0.643 86 G HN -0.652 7.406 8.290 -0.108 0.168 0.522 87 V N 1.438 121.353 119.914 0.002 0.000 2.555 87 V HA -0.092 nan 4.120 nan 0.000 0.286 87 V C -0.062 176.036 176.094 0.006 0.000 1.044 87 V CA 0.276 62.587 62.300 0.018 0.000 1.026 87 V CB 0.349 32.235 31.823 0.104 0.000 0.981 87 V HN -0.382 7.784 8.190 0.044 0.051 0.480 88 I N 5.988 126.538 120.570 -0.034 0.000 2.325 88 I HA 0.156 nan 4.170 nan 0.000 0.291 88 I C -1.155 174.933 176.117 -0.049 0.000 1.019 88 I CA -0.892 60.392 61.300 -0.026 0.000 1.302 88 I CB -0.228 37.747 38.000 -0.042 0.000 1.401 88 I HN 0.315 8.843 8.210 -0.051 -0.348 0.485 89 I N 5.999 126.557 120.570 -0.020 0.000 2.775 89 I HA 0.282 nan 4.170 nan 0.000 0.295 89 I C -1.772 174.291 176.117 -0.090 0.000 1.287 89 I CA -1.135 60.074 61.300 -0.152 0.000 1.029 89 I CB 4.153 41.959 38.000 -0.324 0.000 1.282 89 I HN 0.217 8.468 8.210 0.068 0.000 0.426 90 K N 3.551 123.860 120.400 -0.152 0.000 2.164 90 K HA 0.513 nan 4.320 nan 0.000 0.258 90 K C -1.592 174.935 176.600 -0.121 0.000 0.951 90 K CA -1.409 54.867 56.287 -0.017 0.000 0.844 90 K CB 2.409 34.910 32.500 0.002 0.000 1.099 90 K HN 0.290 8.413 8.250 -0.211 0.000 0.435 91 W N 1.259 122.582 121.300 0.039 0.000 2.587 91 W HA 0.545 nan 4.660 nan 0.000 0.324 91 W C -1.346 175.191 176.519 0.030 0.000 1.040 91 W CA -1.303 56.071 57.345 0.048 0.000 1.222 91 W CB 2.769 32.254 29.460 0.043 0.000 1.381 91 W HN 0.851 9.256 8.180 0.375 0.000 0.483 92 M N 4.015 123.766 119.600 0.252 0.000 2.046 92 M HA 0.685 nan 4.480 nan 0.000 0.309 92 M C -2.367 174.050 176.300 0.196 0.000 0.935 92 M CA -0.722 54.678 55.300 0.168 0.000 0.915 92 M CB 2.144 34.817 32.600 0.122 0.000 1.474 92 M HN 1.001 9.449 8.290 0.263 0.000 0.415 93 L N 6.386 127.671 121.223 0.104 0.000 2.272 93 L HA 0.726 nan 4.340 nan 0.000 0.289 93 L C -1.604 175.334 176.870 0.113 0.000 1.032 93 L CA -0.717 54.171 54.840 0.079 0.000 0.810 93 L CB 0.687 42.623 42.059 -0.205 0.000 1.205 93 L HN 1.147 9.397 8.230 0.033 0.000 0.422 94 I N 2.779 123.482 120.570 0.222 0.000 2.436 94 I HA 0.643 nan 4.170 nan 0.000 0.289 94 I C -2.156 174.044 176.117 0.138 0.000 1.010 94 I CA -0.875 60.536 61.300 0.185 0.000 1.098 94 I CB 1.893 40.019 38.000 0.211 0.000 1.266 94 I HN 0.918 9.290 8.210 0.270 0.000 0.434 95 D N 7.293 127.688 120.400 -0.008 0.000 2.648 95 D HA 0.126 nan 4.640 nan 0.000 0.244 95 D C -0.579 175.439 176.300 -0.470 0.000 1.244 95 D CA -0.176 53.724 54.000 -0.167 0.000 0.772 95 D CB 4.511 45.180 40.800 -0.219 0.000 1.379 95 D HN 0.166 8.521 8.370 -0.026 0.000 0.428 96 G N -0.193 108.031 108.800 -0.959 0.000 2.683 96 G HA2 0.001 nan 3.960 nan 0.000 0.213 96 G HA3 0.001 nan 3.960 nan 0.000 0.213 96 G C -0.298 174.182 174.900 -0.700 0.000 1.142 96 G CA 0.025 44.233 45.100 -1.487 0.000 0.793 96 G HN 0.371 8.147 8.290 -0.856 0.000 0.534 97 R N -1.713 118.533 120.500 -0.423 0.000 2.541 97 R HA 0.029 nan 4.340 nan 0.000 0.263 97 R C -0.732 175.385 176.300 -0.306 0.000 1.112 97 R CA -0.878 55.112 56.100 -0.183 0.000 1.170 97 R CB 1.257 31.510 30.300 -0.078 0.000 1.167 97 R HN -0.433 7.900 8.270 -0.413 -0.311 0.582 98 H N -0.685 118.274 119.070 -0.185 0.000 2.502 98 H HA 0.148 nan 4.556 nan 0.000 0.327 98 H C -0.549 174.665 175.328 -0.190 0.000 1.099 98 H CA -0.079 55.877 56.048 -0.153 0.000 1.323 98 H CB 1.169 30.894 29.762 -0.062 0.000 1.450 98 H HN 0.119 8.458 8.280 0.099 0.000 0.502 99 H N 0.265 119.313 119.070 -0.038 0.000 2.547 99 H HA 0.024 nan 4.556 nan 0.000 0.362 99 H C -0.386 174.936 175.328 -0.010 0.000 1.181 99 H CA 0.317 56.337 56.048 -0.046 0.000 1.376 99 H CB 1.125 30.833 29.762 -0.090 0.000 1.488 99 H HN 0.136 8.432 8.280 0.026 0.000 0.583 100 D N 1.381 121.845 120.400 0.107 0.000 2.434 100 D HA 0.025 nan 4.640 nan 0.000 0.252 100 D C -0.250 176.075 176.300 0.041 0.000 1.185 100 D CA -1.103 52.928 54.000 0.050 0.000 0.886 100 D CB 0.512 41.325 40.800 0.023 0.000 1.148 100 D HN 0.073 8.406 8.370 0.111 0.104 0.483 101 P HA -0.157 nan 4.420 nan 0.000 0.224 101 P C 0.909 178.205 177.300 -0.007 0.000 1.142 101 P CA 1.670 64.779 63.100 0.017 0.000 0.778 101 P CB -0.174 31.533 31.700 0.011 0.000 0.764 102 I N -6.448 114.114 120.570 -0.012 0.000 3.083 102 I HA -0.288 nan 4.170 nan 0.000 0.273 102 I C 0.470 176.565 176.117 -0.038 0.000 1.297 102 I CA 2.542 63.830 61.300 -0.019 0.000 1.452 102 I CB -0.760 37.237 38.000 -0.004 0.000 1.078 102 I HN -0.553 7.849 8.210 -0.007 -0.196 0.484 103 L N -1.567 119.624 121.223 -0.054 0.000 2.567 103 L HA -0.086 nan 4.340 nan 0.000 0.225 103 L C -0.210 176.602 176.870 -0.097 0.000 1.119 103 L CA 0.019 54.796 54.840 -0.106 0.000 0.871 103 L CB -0.497 41.473 42.059 -0.149 0.000 1.036 103 L HN -0.018 8.014 8.230 -0.033 0.177 0.459 104 N N 0.266 118.930 118.700 -0.060 0.000 2.381 104 N HA -0.063 nan 4.740 nan 0.000 0.254 104 N C 0.109 175.591 175.510 -0.046 0.000 1.264 104 N CA 0.814 53.837 53.050 -0.046 0.000 0.942 104 N CB 0.742 39.217 38.487 -0.021 0.000 1.190 104 N HN -0.677 7.513 8.380 -0.043 0.164 0.495 105 G N -2.363 106.417 108.800 -0.034 0.000 2.179 105 G HA2 -0.288 nan 3.960 nan 0.000 0.257 105 G HA3 -0.288 nan 3.960 nan 0.000 0.257 105 G C -0.822 174.054 174.900 -0.040 0.000 1.010 105 G CA 0.176 45.258 45.100 -0.030 0.000 0.736 105 G HN 0.263 8.537 8.290 -0.028 0.000 0.513 106 L N -1.314 119.882 121.223 -0.045 0.000 2.349 106 L HA 0.193 nan 4.340 nan 0.000 0.278 106 L C 0.851 177.718 176.870 -0.006 0.000 0.996 106 L CA -1.451 53.358 54.840 -0.050 0.000 0.825 106 L CB 0.915 42.919 42.059 -0.092 0.000 1.243 106 L HN -0.364 7.815 8.230 -0.043 0.026 0.412 107 R N 3.980 124.491 120.500 0.018 0.000 2.193 107 R HA -0.282 nan 4.340 nan 0.000 0.229 107 R C -0.109 176.234 176.300 0.071 0.000 1.110 107 R CA 2.449 58.575 56.100 0.043 0.000 0.988 107 R CB -0.358 29.974 30.300 0.053 0.000 0.871 107 R HN 0.690 8.968 8.270 0.013 0.000 0.458 108 D N -5.371 115.090 120.400 0.101 0.000 2.355 108 D HA -0.028 nan 4.640 nan 0.000 0.218 108 D C -1.412 175.013 176.300 0.209 0.000 1.004 108 D CA 0.427 54.529 54.000 0.170 0.000 0.880 108 D CB 0.049 41.006 40.800 0.261 0.000 0.911 108 D HN -0.266 8.108 8.370 0.079 0.043 0.528 109 V N -2.654 117.334 119.914 0.124 0.000 2.483 109 V HA 0.589 nan 4.120 nan 0.000 0.297 109 V C -1.357 174.760 176.094 0.038 0.000 1.027 109 V CA -1.809 60.561 62.300 0.117 0.000 0.855 109 V CB 1.625 33.454 31.823 0.011 0.000 0.995 109 V HN -0.667 7.412 8.190 0.064 0.150 0.424 110 T N 10.413 124.999 114.554 0.052 0.000 2.771 110 T HA 0.463 nan 4.350 nan 0.000 0.281 110 T C -1.474 173.199 174.700 -0.046 0.000 0.982 110 T CA -0.706 61.401 62.100 0.012 0.000 0.978 110 T CB 1.047 69.941 68.868 0.042 0.000 0.930 110 T HN 0.751 9.055 8.240 0.108 0.000 0.447 111 L N 5.428 126.591 121.223 -0.099 0.000 2.296 111 L HA 0.833 nan 4.340 nan 0.000 0.286 111 L C -0.896 175.933 176.870 -0.069 0.000 1.023 111 L CA -0.806 53.913 54.840 -0.200 0.000 0.812 111 L CB 1.147 43.039 42.059 -0.278 0.000 1.223 111 L HN 0.320 8.509 8.230 -0.070 0.000 0.421 112 V N 5.197 125.101 119.914 -0.017 0.000 2.487 112 V HA 0.259 nan 4.120 nan 0.000 0.298 112 V C -0.826 175.239 176.094 -0.047 0.000 1.028 112 V CA -0.943 61.358 62.300 0.002 0.000 0.860 112 V CB 2.902 34.768 31.823 0.071 0.000 0.991 112 V HN 0.943 9.129 8.190 -0.006 0.000 0.427 113 T N 9.722 124.196 114.554 -0.134 0.000 3.151 113 T HA 0.415 nan 4.350 nan 0.000 0.332 113 T C -1.219 173.309 174.700 -0.287 0.000 1.245 113 T CA -0.000 61.945 62.100 -0.259 0.000 1.019 113 T CB -1.180 67.507 68.868 -0.300 0.000 1.109 113 T HN 0.332 8.509 8.240 -0.105 0.000 0.621 114 R N 3.515 123.798 120.500 -0.362 0.000 2.594 114 R HA 0.207 nan 4.340 nan 0.000 0.265 114 R C -1.864 174.196 176.300 -0.400 0.000 1.070 114 R CA -1.499 54.354 56.100 -0.412 0.000 0.909 114 R CB 4.125 34.073 30.300 -0.587 0.000 1.243 114 R HN -0.082 7.890 8.270 -0.342 0.093 0.455 115 F N 1.958 121.811 119.950 -0.161 0.000 2.411 115 F HA 0.049 nan 4.527 nan 0.000 0.355 115 F C -0.061 175.675 175.800 -0.108 0.000 1.117 115 F CA -0.822 57.124 58.000 -0.089 0.000 1.139 115 F CB 0.732 39.697 39.000 -0.058 0.000 1.120 115 F HN 0.037 8.264 8.300 -0.121 0.000 0.493 116 V N 1.490 121.502 119.914 0.163 0.000 2.881 116 V HA 0.118 nan 4.120 nan 0.000 0.303 116 V C -1.139 175.064 176.094 0.182 0.000 1.070 116 V CA -0.909 61.511 62.300 0.199 0.000 1.074 116 V CB 0.666 32.676 31.823 0.311 0.000 1.012 116 V HN 0.258 8.580 8.190 0.219 0.000 0.482 117 D N 1.559 122.080 120.400 0.202 0.000 2.579 117 D HA 0.027 nan 4.640 nan 0.000 0.257 117 D C -0.179 176.202 176.300 0.135 0.000 1.176 117 D CA -1.731 52.349 54.000 0.132 0.000 0.914 117 D CB 2.015 42.875 40.800 0.101 0.000 1.431 117 D HN -0.683 7.867 8.370 0.300 0.000 0.454 118 E N -0.427 119.823 120.200 0.082 0.000 2.130 118 E HA -0.418 nan 4.350 nan 0.000 0.196 118 E C 1.731 178.365 176.600 0.056 0.000 0.998 118 E CA 3.852 60.286 56.400 0.058 0.000 0.806 118 E CB 0.131 29.851 29.700 0.033 0.000 0.738 118 E HN 0.254 8.652 8.360 0.064 0.000 0.459 119 E N -1.505 118.739 120.200 0.074 0.000 2.072 119 E HA -0.274 nan 4.350 nan 0.000 0.191 119 E C 1.880 178.531 176.600 0.085 0.000 0.985 119 E CA 2.738 59.178 56.400 0.068 0.000 0.801 119 E CB -0.448 29.298 29.700 0.077 0.000 0.750 119 E HN 0.095 8.491 8.360 0.078 0.011 0.452 120 Y N 0.482 120.798 120.300 0.027 0.000 2.224 120 Y HA -0.334 nan 4.550 nan 0.000 0.289 120 Y C 1.814 177.731 175.900 0.030 0.000 1.146 120 Y CA 2.921 61.039 58.100 0.031 0.000 1.182 120 Y CB 0.042 38.527 38.460 0.043 0.000 0.983 120 Y HN -0.218 8.499 8.280 0.243 -0.291 0.524 121 L N -2.071 119.125 121.223 -0.045 0.000 2.042 121 L HA -0.526 nan 4.340 nan 0.000 0.210 121 L C 2.205 178.991 176.870 -0.140 0.000 1.076 121 L CA 3.506 58.286 54.840 -0.101 0.000 0.749 121 L CB -0.562 41.498 42.059 0.001 0.000 0.893 121 L HN 0.040 8.330 8.230 0.100 0.000 0.432 122 R N -2.061 118.383 120.500 -0.093 0.000 2.081 122 R HA -0.409 nan 4.340 nan 0.000 0.235 122 R C 2.472 178.705 176.300 -0.112 0.000 1.131 122 R CA 3.685 59.737 56.100 -0.080 0.000 0.960 122 R CB -0.419 29.855 30.300 -0.045 0.000 0.856 122 R HN -0.488 7.651 8.270 -0.053 0.100 0.436 123 S N -0.357 115.251 115.700 -0.153 0.000 2.383 123 S HA -0.192 nan 4.470 nan 0.000 0.227 123 S C 2.414 176.891 174.600 -0.203 0.000 1.026 123 S CA 3.166 61.273 58.200 -0.155 0.000 0.981 123 S CB 0.076 63.199 63.200 -0.128 0.000 0.818 123 S HN -0.524 7.692 8.310 -0.157 0.000 0.472 124 I N -0.589 119.773 120.570 -0.347 0.000 2.315 124 I HA -0.322 nan 4.170 nan 0.000 0.248 124 I C 1.361 177.402 176.117 -0.127 0.000 1.117 124 I CA 2.963 64.103 61.300 -0.267 0.000 1.404 124 I CB -0.246 37.549 38.000 -0.342 0.000 1.071 124 I HN -0.166 7.751 8.210 -0.488 0.000 0.419 125 K N 0.788 121.121 120.400 -0.113 0.000 2.026 125 K HA -0.364 nan 4.320 nan 0.000 0.208 125 K C 2.209 178.795 176.600 -0.023 0.000 1.048 125 K CA 2.825 59.080 56.287 -0.053 0.000 0.929 125 K CB -0.634 31.831 32.500 -0.057 0.000 0.713 125 K HN -0.109 8.053 8.250 -0.147 0.000 0.439 126 K N -2.650 117.719 120.400 -0.051 0.000 2.097 126 K HA -0.386 nan 4.320 nan 0.000 0.206 126 K C 2.076 178.682 176.600 0.009 0.000 1.049 126 K CA 3.087 59.351 56.287 -0.038 0.000 0.933 126 K CB 0.031 32.498 32.500 -0.054 0.000 0.717 126 K HN -0.448 7.756 8.250 -0.077 0.000 0.442 127 Q N -2.724 117.069 119.800 -0.012 0.000 2.245 127 Q HA -0.150 nan 4.340 nan 0.000 0.201 127 Q C 1.842 177.854 176.000 0.020 0.000 0.955 127 Q CA 2.010 57.815 55.803 0.004 0.000 0.870 127 Q CB 0.162 28.891 28.738 -0.015 0.000 0.945 127 Q HN -0.387 7.766 8.270 -0.046 0.089 0.461 128 L N -2.149 119.084 121.223 0.016 0.000 2.240 128 L HA -0.044 nan 4.340 nan 0.000 0.211 128 L C 0.239 177.128 176.870 0.030 0.000 1.106 128 L CA 0.202 55.050 54.840 0.014 0.000 0.793 128 L CB -0.023 42.036 42.059 0.000 0.000 0.927 128 L HN 0.065 8.103 8.230 0.003 0.193 0.446 129 H N 3.816 122.866 119.070 -0.034 0.000 3.038 129 H HA -0.066 nan 4.556 nan 0.000 0.338 129 H C -1.462 173.851 175.328 -0.024 0.000 1.041 129 H CA 1.006 57.036 56.048 -0.030 0.000 1.394 129 H CB 0.667 30.410 29.762 -0.030 0.000 1.357 129 H HN -0.566 7.771 8.280 0.146 0.030 0.600 130 P HA 0.268 nan 4.420 nan 0.000 0.249 130 P C -1.445 175.695 177.300 -0.267 0.000 1.583 130 P CA -0.344 62.285 63.100 -0.785 0.000 0.988 130 P CB 0.299 31.499 31.700 -0.833 0.000 1.530 131 S N 1.923 117.532 115.700 -0.152 0.000 2.576 131 S HA -0.111 nan 4.470 nan 0.000 0.276 131 S C -0.451 174.112 174.600 -0.063 0.000 1.339 131 S CA 1.247 59.391 58.200 -0.094 0.000 1.039 131 S CB 0.616 63.774 63.200 -0.071 0.000 0.902 131 S HN -0.347 7.819 8.310 -0.129 0.067 0.516 132 K N 2.745 123.108 120.400 -0.062 0.000 2.339 132 K HA 0.030 nan 4.320 nan 0.000 0.286 132 K C -1.411 175.159 176.600 -0.050 0.000 1.050 132 K CA -0.506 55.753 56.287 -0.047 0.000 0.956 132 K CB 0.369 32.837 32.500 -0.054 0.000 0.990 132 K HN 0.473 8.680 8.250 -0.072 0.000 0.475 133 I N 3.210 123.762 120.570 -0.029 0.000 2.377 133 I HA 0.567 nan 4.170 nan 0.000 0.293 133 I C -1.136 174.979 176.117 -0.003 0.000 0.987 133 I CA -1.111 60.174 61.300 -0.024 0.000 1.185 133 I CB 2.304 40.297 38.000 -0.011 0.000 1.341 133 I HN 0.369 8.568 8.210 -0.017 0.000 0.455 134 I N 5.961 126.522 120.570 -0.015 0.000 2.378 134 I HA 0.520 nan 4.170 nan 0.000 0.291 134 I C -2.028 174.130 176.117 0.069 0.000 0.992 134 I CA -1.214 60.107 61.300 0.035 0.000 1.154 134 I CB 2.173 40.145 38.000 -0.047 0.000 1.315 134 I HN 0.511 8.692 8.210 -0.049 0.000 0.448 135 L N 7.796 129.092 121.223 0.121 0.000 2.317 135 L HA 0.877 nan 4.340 nan 0.000 0.281 135 L C -2.270 174.627 176.870 0.044 0.000 1.024 135 L CA -1.256 53.634 54.840 0.082 0.000 0.810 135 L CB 3.121 45.221 42.059 0.069 0.000 1.240 135 L HN 0.419 8.755 8.230 0.177 0.000 0.427 136 I N 6.000 126.546 120.570 -0.041 0.000 2.478 136 I HA 0.468 nan 4.170 nan 0.000 0.287 136 I C -2.440 173.538 176.117 -0.232 0.000 1.042 136 I CA -1.155 60.002 61.300 -0.237 0.000 1.067 136 I CB 2.964 40.662 38.000 -0.503 0.000 1.233 136 I HN 0.863 9.073 8.210 -0.000 0.000 0.431 137 S N 5.945 121.560 115.700 -0.142 0.000 2.502 137 S HA 0.478 nan 4.470 nan 0.000 0.304 137 S C -1.990 172.636 174.600 0.043 0.000 1.097 137 S CA -1.190 57.012 58.200 0.003 0.000 1.045 137 S CB 2.271 65.505 63.200 0.058 0.000 1.019 137 S HN 0.464 8.687 8.310 -0.144 0.000 0.481 138 D N 7.688 128.184 120.400 0.160 0.000 2.760 138 D HA 0.255 nan 4.640 nan 0.000 0.314 138 D C -0.606 175.807 176.300 0.188 0.000 1.464 138 D CA -1.214 52.905 54.000 0.199 0.000 0.797 138 D CB 1.276 42.272 40.800 0.327 0.000 1.149 138 D HN 0.346 8.848 8.370 0.220 0.000 0.455 139 V N -3.582 116.425 119.914 0.155 0.000 2.715 139 V HA 0.289 nan 4.120 nan 0.000 0.299 139 V C -0.901 175.234 176.094 0.067 0.000 1.054 139 V CA 0.103 62.476 62.300 0.123 0.000 1.077 139 V CB 0.232 32.119 31.823 0.106 0.000 0.972 139 V HN -0.782 7.495 8.190 0.145 0.000 0.484 140 R N 3.034 123.562 120.500 0.046 0.000 2.564 140 R HA 0.375 nan 4.340 nan 0.000 0.284 140 R C -0.714 175.567 176.300 -0.032 0.000 1.031 140 R CA -0.559 55.540 56.100 -0.003 0.000 0.904 140 R CB 1.482 31.794 30.300 0.019 0.000 1.199 140 R HN 0.195 8.508 8.270 0.071 0.000 0.443 149 S N -0.202 115.436 115.700 -0.102 0.000 2.600 149 S HA 0.076 nan 4.470 nan 0.000 0.265 149 S C 1.513 176.012 174.600 -0.169 0.000 1.325 149 S CA -0.658 57.478 58.200 -0.107 0.000 1.002 149 S CB 1.442 64.585 63.200 -0.096 0.000 0.921 149 S HN 0.054 8.617 8.310 -0.101 -0.314 0.554 150 T N 2.714 117.166 114.554 -0.170 0.000 2.915 150 T HA -0.161 nan 4.350 nan 0.000 0.269 150 T C 1.807 176.344 174.700 -0.271 0.000 1.071 150 T CA 5.001 66.959 62.100 -0.238 0.000 1.132 150 T CB -0.473 68.263 68.868 -0.221 0.000 0.878 150 T HN 0.680 8.845 8.240 -0.125 0.000 0.479 151 A N 1.025 123.718 122.820 -0.211 0.000 1.930 151 A HA -0.120 nan 4.320 nan 0.000 0.217 151 A C 2.244 179.693 177.584 -0.224 0.000 1.175 151 A CA 2.999 54.914 52.037 -0.204 0.000 0.627 151 A CB -0.743 18.170 19.000 -0.145 0.000 0.815 151 A HN 0.273 8.303 8.150 -0.169 0.019 0.443 152 D N -0.235 120.036 120.400 -0.215 0.000 2.097 152 D HA -0.223 nan 4.640 nan 0.000 0.197 152 D C 2.298 178.398 176.300 -0.333 0.000 0.984 152 D CA 3.177 57.041 54.000 -0.227 0.000 0.826 152 D CB -0.237 40.450 40.800 -0.188 0.000 0.973 152 D HN -0.465 7.683 8.370 -0.191 0.108 0.460 153 L N -0.669 120.312 121.223 -0.403 0.000 1.971 153 L HA -0.440 nan 4.340 nan 0.000 0.215 153 L C 2.115 178.479 176.870 -0.844 0.000 1.072 153 L CA 3.265 57.704 54.840 -0.668 0.000 0.758 153 L CB -0.305 41.456 42.059 -0.497 0.000 0.889 153 L HN -0.127 7.905 8.230 -0.329 0.000 0.433 154 L N -3.043 117.830 121.223 -0.584 0.000 2.081 154 L HA -0.523 nan 4.340 nan 0.000 0.212 154 L C 2.684 179.353 176.870 -0.336 0.000 1.080 154 L CA 3.303 57.833 54.840 -0.517 0.000 0.754 154 L CB -0.938 40.839 42.059 -0.471 0.000 0.893 154 L HN 0.040 7.972 8.230 -0.497 0.000 0.433 155 S N -1.247 114.272 115.700 -0.302 0.000 2.368 155 S HA -0.321 nan 4.470 nan 0.000 0.224 155 S C 2.427 176.910 174.600 -0.194 0.000 1.029 155 S CA 3.457 61.535 58.200 -0.203 0.000 0.988 155 S CB -0.580 62.510 63.200 -0.184 0.000 0.838 155 S HN -0.339 7.677 8.310 -0.328 0.097 0.462 156 N N 2.066 120.579 118.700 -0.311 0.000 2.106 156 N HA -0.281 nan 4.740 nan 0.000 0.188 156 N C 2.509 177.944 175.510 -0.124 0.000 1.029 156 N CA 3.397 56.293 53.050 -0.256 0.000 0.848 156 N CB 0.152 38.407 38.487 -0.387 0.000 1.007 156 N HN -0.255 7.770 8.380 -0.425 0.099 0.423 157 Y N -0.767 119.508 120.300 -0.043 0.000 2.224 157 Y HA -0.347 nan 4.550 nan 0.000 0.289 157 Y C 1.927 177.829 175.900 0.004 0.000 1.146 157 Y CA 1.467 59.569 58.100 0.003 0.000 1.182 157 Y CB -1.024 37.434 38.460 -0.003 0.000 0.983 157 Y HN 0.385 8.243 8.280 -0.703 0.000 0.524 158 A N -1.197 121.675 122.820 0.086 0.000 1.969 158 A HA -0.243 nan 4.320 nan 0.000 0.218 158 A C 1.946 179.560 177.584 0.049 0.000 1.169 158 A CA 2.744 54.817 52.037 0.059 0.000 0.635 158 A CB -0.893 18.108 19.000 0.003 0.000 0.810 158 A HN 0.321 8.349 8.150 -0.009 0.117 0.445 159 L N -1.462 119.780 121.223 0.032 0.000 2.072 159 L HA -0.303 nan 4.340 nan 0.000 0.205 159 L C 1.800 178.708 176.870 0.063 0.000 1.079 159 L CA 2.739 57.602 54.840 0.038 0.000 0.752 159 L CB -0.187 41.887 42.059 0.025 0.000 0.906 159 L HN -0.474 7.653 8.230 0.006 0.106 0.436 160 Q N -1.369 118.486 119.800 0.091 0.000 2.170 160 Q HA -0.441 nan 4.340 nan 0.000 0.203 160 Q C 2.661 178.707 176.000 0.076 0.000 0.976 160 Q CA 3.447 59.310 55.803 0.100 0.000 0.858 160 Q CB -0.442 28.385 28.738 0.148 0.000 0.907 160 Q HN 0.203 8.535 8.270 0.103 0.000 0.433 161 N N -0.525 118.224 118.700 0.081 0.000 2.244 161 N HA -0.171 nan 4.740 nan 0.000 0.183 161 N C 2.315 177.841 175.510 0.027 0.000 1.016 161 N CA 2.815 55.899 53.050 0.057 0.000 0.866 161 N CB -0.242 38.290 38.487 0.075 0.000 0.980 161 N HN -0.401 8.028 8.380 0.102 0.012 0.430 162 V N 1.944 121.876 119.914 0.030 0.000 2.667 162 V HA -0.309 nan 4.120 nan 0.000 0.252 162 V C 1.307 177.405 176.094 0.008 0.000 1.065 162 V CA 3.557 65.866 62.300 0.015 0.000 1.083 162 V CB -0.471 31.365 31.823 0.021 0.000 0.692 162 V HN -0.624 7.482 8.190 0.044 0.110 0.468 163 M N -0.188 119.425 119.600 0.022 0.000 2.086 163 M HA -0.491 nan 4.480 nan 0.000 0.261 163 M C 2.116 178.406 176.300 -0.018 0.000 1.067 163 M CA 4.959 60.271 55.300 0.020 0.000 1.116 163 M CB -0.143 32.484 32.600 0.046 0.000 1.348 163 M HN -0.405 7.789 8.290 0.036 0.118 0.407 164 I N -1.020 119.528 120.570 -0.036 0.000 2.202 164 I HA -0.539 nan 4.170 nan 0.000 0.242 164 I C 2.077 178.106 176.117 -0.146 0.000 1.091 164 I CA 4.181 65.409 61.300 -0.121 0.000 1.368 164 I CB -0.310 37.609 38.000 -0.135 0.000 1.058 164 I HN -0.464 7.740 8.210 -0.009 0.000 0.410 165 S N 0.536 116.181 115.700 -0.091 0.000 2.383 165 S HA -0.291 nan 4.470 nan 0.000 0.227 165 S C 1.532 176.091 174.600 -0.068 0.000 1.026 165 S CA 3.245 61.396 58.200 -0.081 0.000 0.981 165 S CB 0.122 63.291 63.200 -0.050 0.000 0.818 165 S HN -0.348 7.927 8.310 -0.059 0.000 0.472 166 I N 0.371 120.910 120.570 -0.052 0.000 2.339 166 I HA -0.184 nan 4.170 nan 0.000 0.245 166 I C 0.844 176.930 176.117 -0.051 0.000 1.096 166 I CA 2.177 63.450 61.300 -0.045 0.000 1.408 166 I CB 0.476 38.457 38.000 -0.031 0.000 1.092 166 I HN -0.115 8.069 8.210 -0.043 0.000 0.423 167 L N -3.369 117.823 121.223 -0.052 0.000 2.240 167 L HA -0.081 nan 4.340 nan 0.000 0.211 167 L C -0.165 176.668 176.870 -0.062 0.000 1.106 167 L CA -0.260 54.552 54.840 -0.046 0.000 0.793 167 L CB 0.092 42.133 42.059 -0.030 0.000 0.927 167 L HN -0.094 8.107 8.230 -0.048 0.000 0.446 168 N N -1.201 117.436 118.700 -0.104 0.000 2.671 168 N HA -0.303 nan 4.740 nan 0.000 0.261 168 N C -2.176 173.264 175.510 -0.117 0.000 1.053 168 N CA -0.409 52.557 53.050 -0.140 0.000 0.732 168 N CB -0.321 38.115 38.487 -0.085 0.000 0.887 168 N HN -0.179 8.007 8.380 -0.113 0.127 0.546 169 P HA 0.177 nan 4.420 nan 0.000 0.274 169 P C -0.514 176.832 177.300 0.076 0.000 1.246 169 P CA -0.578 62.510 63.100 -0.020 0.000 0.795 169 P CB 0.963 32.683 31.700 0.033 0.000 1.006 170 V N -7.600 112.396 119.914 0.137 0.000 3.235 170 V HA 0.223 nan 4.120 nan 0.000 0.259 170 V C -1.216 175.053 176.094 0.291 0.000 1.133 170 V CA -0.381 62.030 62.300 0.184 0.000 1.128 170 V CB 0.113 31.975 31.823 0.066 0.000 0.757 170 V HN 0.792 8.929 8.190 0.084 0.103 0.469 171 A N -2.825 120.196 122.820 0.334 0.000 2.608 171 A HA 0.651 nan 4.320 nan 0.000 0.292 171 A C -2.893 174.950 177.584 0.432 0.000 1.066 171 A CA 0.146 52.370 52.037 0.312 0.000 0.676 171 A CB 2.350 21.454 19.000 0.174 0.000 1.277 171 A HN -0.772 7.508 8.150 0.281 0.038 0.413 172 S N -1.258 114.661 115.700 0.365 0.000 2.541 172 S HA 0.734 nan 4.470 nan 0.000 0.271 172 S C -1.973 172.448 174.600 -0.299 0.000 1.133 172 S CA -0.694 57.606 58.200 0.168 0.000 0.876 172 S CB 3.316 66.671 63.200 0.259 0.000 1.105 172 S HN 0.862 9.213 8.310 0.239 0.103 0.470 173 S N 2.171 117.574 115.700 -0.495 0.000 2.552 173 S HA 0.714 nan 4.470 nan 0.000 0.314 173 S C -2.107 172.333 174.600 -0.267 0.000 1.099 173 S CA -1.489 56.298 58.200 -0.688 0.000 1.070 173 S CB 0.971 63.590 63.200 -0.969 0.000 0.998 173 S HN 0.711 8.761 8.310 -0.259 0.104 0.474 174 L N 4.713 125.850 121.223 -0.143 0.000 2.370 174 L HA 0.458 nan 4.340 nan 0.000 0.266 174 L C -1.647 175.265 176.870 0.070 0.000 1.002 174 L CA -1.609 53.224 54.840 -0.013 0.000 0.818 174 L CB 4.203 46.275 42.059 0.021 0.000 1.325 174 L HN 0.690 8.716 8.230 -0.157 0.110 0.418 175 K N 2.420 122.901 120.400 0.135 0.000 2.379 175 K HA -0.019 nan 4.320 nan 0.000 0.284 175 K C -1.218 175.586 176.600 0.340 0.000 1.044 175 K CA 0.789 57.193 56.287 0.194 0.000 0.974 175 K CB 0.742 33.355 32.500 0.189 0.000 0.962 175 K HN 0.237 8.698 8.250 0.129 -0.133 0.474 176 W N 8.344 129.652 121.300 0.014 0.000 2.802 176 W HA 0.067 nan 4.660 nan 0.000 0.331 176 W C -3.135 173.315 176.519 -0.114 0.000 1.021 176 W CA -1.247 56.035 57.345 -0.105 0.000 1.259 176 W CB 3.155 32.503 29.460 -0.186 0.000 1.323 176 W HN 0.459 8.770 8.180 0.219 0.000 0.432 177 R N 8.221 128.357 120.500 -0.607 0.000 2.510 177 R HA 0.381 nan 4.340 nan 0.000 0.294 177 R C -2.078 173.601 176.300 -1.034 0.000 1.056 177 R CA -1.101 54.520 56.100 -0.798 0.000 0.918 177 R CB 3.549 33.668 30.300 -0.301 0.000 1.187 177 R HN 0.306 8.490 8.270 -0.143 0.000 0.437 178 C N 7.187 125.617 119.300 -1.450 0.000 2.662 178 C HA 0.146 nan 4.460 nan 0.000 0.420 178 C C -1.533 173.182 174.990 -0.458 0.000 1.314 178 C CA -2.044 56.396 59.018 -0.963 0.000 1.963 178 C CB -0.735 26.430 27.740 -0.959 0.000 2.686 178 C HN 0.711 8.002 8.230 -1.565 0.000 0.609 179 P HA 0.041 nan 4.420 nan 0.000 0.272 179 P C -1.830 175.378 177.300 -0.152 0.000 1.223 179 P CA 0.027 62.953 63.100 -0.291 0.000 0.784 179 P CB 0.654 32.290 31.700 -0.106 0.000 0.923 180 F N 0.501 120.510 119.950 0.098 0.000 2.495 180 F HA 0.065 nan 4.527 nan 0.000 0.365 180 F C 0.958 176.880 175.800 0.204 0.000 1.090 180 F CA -2.408 55.644 58.000 0.087 0.000 1.235 180 F CB -1.163 37.828 39.000 -0.014 0.000 1.119 180 F HN 0.283 8.157 8.300 -0.710 0.000 0.562 181 P HA -0.331 nan 4.420 nan 0.000 0.217 181 P C 0.404 177.861 177.300 0.263 0.000 1.158 181 P CA 2.841 66.101 63.100 0.266 0.000 0.887 181 P CB -0.256 31.516 31.700 0.121 0.000 0.792 182 D N -4.721 115.809 120.400 0.218 0.000 2.378 182 D HA -0.137 nan 4.640 nan 0.000 0.227 182 D C 0.565 176.979 176.300 0.191 0.000 1.012 182 D CA 0.999 55.103 54.000 0.173 0.000 0.905 182 D CB -1.290 39.583 40.800 0.122 0.000 0.895 182 D HN 0.384 8.875 8.370 0.215 0.008 0.532 183 Q N -2.664 117.283 119.800 0.245 0.000 2.115 183 Q HA 0.076 nan 4.340 nan 0.000 0.249 183 Q C -1.079 175.032 176.000 0.186 0.000 0.830 183 Q CA -1.147 54.764 55.803 0.179 0.000 1.104 183 Q CB 1.506 30.334 28.738 0.149 0.000 1.207 183 Q HN -0.053 8.175 8.270 0.307 0.226 0.464 184 W N 0.451 121.791 121.300 0.067 0.000 2.158 184 W HA -0.136 nan 4.660 nan 0.000 0.339 184 W C -1.031 175.525 176.519 0.061 0.000 1.294 184 W CA 1.686 59.076 57.345 0.075 0.000 1.231 184 W CB 0.820 30.331 29.460 0.085 0.000 1.143 184 W HN -0.350 8.024 8.180 0.425 0.061 0.571 185 I N 1.753 121.983 120.570 -0.567 0.000 4.046 185 I HA -0.013 nan 4.170 nan 0.000 0.285 185 I C -1.089 174.850 176.117 -0.297 0.000 1.183 185 I CA 0.330 61.444 61.300 -0.310 0.000 1.337 185 I CB 0.963 38.787 38.000 -0.294 0.000 1.478 185 I HN 0.041 7.449 8.210 -1.337 0.000 0.452 186 K N -2.363 117.665 120.400 -0.621 0.000 2.660 186 K HA 0.067 nan 4.320 nan 0.000 0.285 186 K C -2.422 174.237 176.600 0.099 0.000 0.997 186 K CA -1.290 54.947 56.287 -0.083 0.000 0.861 186 K CB 2.832 35.341 32.500 0.016 0.000 1.469 186 K HN -0.642 6.928 8.250 -1.134 0.000 0.395 187 D N -0.212 120.496 120.400 0.513 0.000 2.414 187 D HA 0.176 nan 4.640 nan 0.000 0.242 187 D C -1.129 175.405 176.300 0.390 0.000 1.129 187 D CA 0.599 54.925 54.000 0.542 0.000 0.885 187 D CB 0.292 41.286 40.800 0.325 0.000 1.198 187 D HN -0.011 8.633 8.370 0.457 0.000 0.437 188 F N -1.164 118.866 119.950 0.133 0.000 2.664 188 F HA 0.328 nan 4.527 nan 0.000 0.317 188 F C -2.537 173.245 175.800 -0.031 0.000 1.108 188 F CA -2.008 56.056 58.000 0.107 0.000 0.957 188 F CB 2.277 41.330 39.000 0.089 0.000 1.365 188 F HN 0.031 8.216 8.300 -0.192 0.000 0.475 189 Y N -1.677 118.706 120.300 0.138 0.000 2.420 189 Y HA 0.698 nan 4.550 nan 0.000 0.334 189 Y C -0.943 174.950 175.900 -0.012 0.000 1.094 189 Y CA -0.535 57.555 58.100 -0.017 0.000 1.126 189 Y CB 2.201 40.672 38.460 0.018 0.000 1.217 189 Y HN -0.115 8.518 8.280 0.589 0.000 0.462 190 I N -2.808 117.712 120.570 -0.083 0.000 2.934 190 I HA 0.675 nan 4.170 nan 0.000 0.306 190 I C -2.707 173.341 176.117 -0.116 0.000 1.110 190 I CA -4.015 57.159 61.300 -0.209 0.000 1.019 190 I CB 2.744 40.315 38.000 -0.716 0.000 1.227 190 I HN 0.628 8.743 8.210 -0.158 0.000 0.434 191 P HA -0.001 nan 4.420 nan 0.000 0.272 191 P C -1.829 175.457 177.300 -0.022 0.000 1.223 191 P CA -0.267 62.845 63.100 0.019 0.000 0.784 191 P CB 0.475 32.217 31.700 0.070 0.000 0.923 192 H N 3.915 122.967 119.070 -0.029 0.000 2.683 192 H HA -0.073 nan 4.556 nan 0.000 0.339 192 H C -0.982 174.303 175.328 -0.071 0.000 1.081 192 H CA 0.904 56.921 56.048 -0.052 0.000 1.432 192 H CB 1.032 30.783 29.762 -0.019 0.000 1.462 192 H HN 0.344 8.748 8.280 0.205 0.000 0.557 193 G N 3.478 111.909 108.800 -0.614 0.000 2.488 193 G HA2 0.062 nan 3.960 nan 0.000 0.301 193 G HA3 0.062 nan 3.960 nan 0.000 0.301 193 G C -2.790 171.911 174.900 -0.332 0.000 1.339 193 G CA -0.213 44.632 45.100 -0.425 0.000 0.803 193 G HN -0.170 7.733 8.290 -0.644 0.000 0.482 194 N N 0.184 118.795 118.700 -0.148 0.000 2.499 194 N HA 0.243 nan 4.740 nan 0.000 0.281 194 N C -0.261 175.369 175.510 0.200 0.000 1.098 194 N CA 0.159 53.194 53.050 -0.026 0.000 0.979 194 N CB 1.175 39.620 38.487 -0.070 0.000 1.121 194 N HN 0.200 8.511 8.380 -0.116 0.000 0.466 195 K N 3.809 124.414 120.400 0.341 0.000 2.184 195 K HA 0.144 nan 4.320 nan 0.000 0.259 195 K C -1.109 175.785 176.600 0.491 0.000 1.119 195 K CA -1.900 54.631 56.287 0.407 0.000 0.991 195 K CB -1.220 31.562 32.500 0.470 0.000 1.522 195 K HN 0.625 9.069 8.250 0.324 0.000 0.405 196 M N 5.021 124.859 119.600 0.397 0.000 2.217 196 M HA 0.020 nan 4.480 nan 0.000 0.352 196 M C -1.738 174.624 176.300 0.103 0.000 1.376 196 M CA 0.455 55.859 55.300 0.173 0.000 1.107 196 M CB 0.873 33.602 32.600 0.215 0.000 1.723 196 M HN 0.123 8.621 8.290 0.347 0.000 0.461 197 L N 6.260 127.499 121.223 0.027 0.000 2.417 197 L HA 0.104 nan 4.340 nan 0.000 0.268 197 L C -1.240 175.685 176.870 0.091 0.000 1.158 197 L CA -0.257 54.657 54.840 0.124 0.000 0.819 197 L CB 0.295 42.452 42.059 0.162 0.000 1.112 197 L HN 0.373 8.523 8.230 -0.134 0.000 0.458 198 Q N 1.788 121.639 119.800 0.085 0.000 2.368 198 Q HA 0.398 nan 4.340 nan 0.000 0.263 198 Q C -2.227 173.714 176.000 -0.098 0.000 1.009 198 Q CA -3.182 52.601 55.803 -0.034 0.000 0.818 198 Q CB 0.890 29.631 28.738 0.006 0.000 1.239 198 Q HN 0.392 8.732 8.270 0.117 0.000 0.464 199 P HA -0.030 nan 4.420 nan 0.000 0.272 199 P C -0.781 176.410 177.300 -0.182 0.000 1.223 199 P CA -0.050 62.801 63.100 -0.415 0.000 0.784 199 P CB 0.330 31.603 31.700 -0.711 0.000 0.923 200 F N -4.279 115.614 119.950 -0.095 0.000 2.953 200 F HA -0.529 nan 4.527 nan 0.000 0.292 200 F C -0.517 175.250 175.800 -0.056 0.000 0.747 200 F CA 1.005 58.955 58.000 -0.084 0.000 1.222 200 F CB -2.290 36.637 39.000 -0.121 0.000 1.457 200 F HN -0.175 8.011 8.300 -0.651 -0.277 0.383 201 A N -1.069 121.773 122.820 0.036 0.000 2.346 201 A HA 0.157 nan 4.320 nan 0.000 0.252 201 A C -2.125 175.474 177.584 0.025 0.000 1.089 201 A CA -1.066 50.992 52.037 0.036 0.000 0.797 201 A CB -0.010 19.006 19.000 0.025 0.000 1.047 201 A HN -0.643 7.439 8.150 -0.026 0.052 0.494 202 P HA -0.085 nan 4.420 nan 0.000 0.267 202 P C 0.701 177.981 177.300 -0.033 0.000 1.200 202 P CA 0.401 63.515 63.100 0.023 0.000 0.772 202 P CB 0.008 31.739 31.700 0.053 0.000 0.855 203 S N 4.002 119.646 115.700 -0.093 0.000 2.408 203 S HA -0.486 nan 4.470 nan 0.000 0.241 203 S C 0.253 174.484 174.600 -0.614 0.000 1.080 203 S CA 3.311 61.311 58.200 -0.333 0.000 1.109 203 S CB 0.148 63.144 63.200 -0.339 0.000 0.966 203 S HN 0.413 8.582 8.310 -0.045 0.114 0.449 204 Y N -4.613 115.735 120.300 0.079 0.000 2.716 204 Y HA 0.113 nan 4.550 nan 0.000 0.260 204 Y C -1.524 174.438 175.900 0.104 0.000 1.141 204 Y CA -1.560 56.609 58.100 0.115 0.000 1.168 204 Y CB -0.325 38.249 38.460 0.190 0.000 1.189 204 Y HN -0.517 7.766 8.280 0.030 0.015 0.549 205 S N 1.669 117.447 115.700 0.130 0.000 2.549 205 S HA -0.044 nan 4.470 nan 0.000 0.279 205 S C 0.105 174.771 174.600 0.110 0.000 1.321 205 S CA -0.453 57.817 58.200 0.116 0.000 1.054 205 S CB 1.141 64.384 63.200 0.071 0.000 0.899 205 S HN -0.351 7.830 8.310 0.050 0.159 0.497 206 A N 6.134 129.017 122.820 0.104 0.000 2.387 206 A HA 0.209 nan 4.320 nan 0.000 0.234 206 A C -0.768 176.776 177.584 -0.068 0.000 1.253 206 A CA -0.532 51.544 52.037 0.064 0.000 0.894 206 A CB 0.108 19.174 19.000 0.111 0.000 0.963 206 A HN 0.173 8.398 8.150 0.125 0.000 0.508 207 E N 0.324 120.498 120.200 -0.043 0.000 2.331 207 E HA 0.091 nan 4.350 nan 0.000 0.272 207 E C -0.845 175.737 176.600 -0.030 0.000 1.036 207 E CA 0.159 56.508 56.400 -0.085 0.000 0.864 207 E CB 1.130 30.818 29.700 -0.021 0.000 1.035 207 E HN -0.866 7.420 8.360 0.014 0.082 0.408 208 M N 0.851 120.430 119.600 -0.036 0.000 2.846 208 M HA 0.704 nan 4.480 nan 0.000 0.282 208 M C -1.792 174.578 176.300 0.117 0.000 1.266 208 M CA -1.330 54.010 55.300 0.067 0.000 0.766 208 M CB 4.074 36.746 32.600 0.120 0.000 1.739 208 M HN 0.796 9.020 8.290 -0.109 0.000 0.442 209 R N -3.056 117.529 120.500 0.143 0.000 2.534 209 R HA 0.727 nan 4.340 nan 0.000 0.301 209 R C -1.888 174.488 176.300 0.127 0.000 0.961 209 R CA -2.303 53.866 56.100 0.116 0.000 0.871 209 R CB 1.653 31.986 30.300 0.054 0.000 1.170 209 R HN 0.258 8.619 8.270 0.151 0.000 0.446 210 L N 4.810 126.081 121.223 0.080 0.000 2.268 210 L HA 0.380 nan 4.340 nan 0.000 0.289 210 L C -1.635 175.181 176.870 -0.089 0.000 1.064 210 L CA -1.191 53.651 54.840 0.003 0.000 0.824 210 L CB 0.715 42.718 42.059 -0.094 0.000 1.202 210 L HN 0.755 8.926 8.230 0.085 0.110 0.433 211 L N 7.991 129.179 121.223 -0.057 0.000 2.264 211 L HA 0.429 nan 4.340 nan 0.000 0.289 211 L C -1.265 175.553 176.870 -0.088 0.000 1.044 211 L CA -0.491 54.287 54.840 -0.104 0.000 0.807 211 L CB 0.102 42.221 42.059 0.099 0.000 1.192 211 L HN 0.756 9.006 8.230 0.033 0.000 0.425 212 S N 3.669 119.299 115.700 -0.116 0.000 2.540 212 S HA 0.426 nan 4.470 nan 0.000 0.275 212 S C -1.807 172.566 174.600 -0.378 0.000 1.123 212 S CA -0.427 57.602 58.200 -0.286 0.000 0.907 212 S CB 3.288 66.235 63.200 -0.423 0.000 1.081 212 S HN 0.769 9.020 8.310 -0.097 0.000 0.476 213 I N 2.805 123.111 120.570 -0.440 0.000 2.436 213 I HA 0.285 nan 4.170 nan 0.000 0.289 213 I C -1.189 174.678 176.117 -0.418 0.000 1.010 213 I CA -0.788 60.321 61.300 -0.318 0.000 1.098 213 I CB 2.318 40.245 38.000 -0.122 0.000 1.266 213 I HN 0.283 8.269 8.210 -0.372 0.000 0.434 214 Y N 7.527 127.855 120.300 0.047 0.000 2.404 214 Y HA 0.080 nan 4.550 nan 0.000 0.344 214 Y C 0.002 175.921 175.900 0.032 0.000 0.970 214 Y CA -0.589 57.535 58.100 0.040 0.000 1.180 214 Y CB -0.053 38.426 38.460 0.032 0.000 1.138 214 Y HN 0.430 8.621 8.280 0.058 0.124 0.510 215 T N 7.400 122.039 114.554 0.142 0.000 2.925 215 T HA 0.287 nan 4.350 nan 0.000 0.285 215 T C 0.106 174.860 174.700 0.090 0.000 1.021 215 T CA -1.011 61.144 62.100 0.092 0.000 1.042 215 T CB 0.904 69.807 68.868 0.059 0.000 1.037 215 T HN 0.547 8.865 8.240 0.130 0.000 0.481 216 G N 2.994 111.832 108.800 0.062 0.000 2.601 216 G HA2 -0.193 nan 3.960 nan 0.000 0.261 216 G HA3 -0.193 nan 3.960 nan 0.000 0.261 216 G C -1.147 173.784 174.900 0.052 0.000 1.289 216 G CA 0.230 45.358 45.100 0.048 0.000 0.920 216 G HN 0.181 8.503 8.290 0.054 0.000 0.571 217 E N 0.238 120.460 120.200 0.037 0.000 2.548 217 E HA -0.005 nan 4.350 nan 0.000 0.206 217 E C -0.579 176.036 176.600 0.025 0.000 1.005 217 E CA -0.546 55.869 56.400 0.025 0.000 0.951 217 E CB 0.390 30.096 29.700 0.010 0.000 1.035 217 E HN 0.301 8.679 8.360 0.030 0.000 0.470 218 N N 1.382 120.110 118.700 0.046 0.000 2.493 218 N HA 0.008 nan 4.740 nan 0.000 0.275 218 N C -1.248 174.314 175.510 0.086 0.000 1.186 218 N CA 0.320 53.399 53.050 0.049 0.000 0.978 218 N CB 0.774 39.287 38.487 0.044 0.000 1.184 218 N HN -0.566 7.766 8.380 0.056 0.082 0.487 219 M N 0.901 120.543 119.600 0.070 0.000 2.124 219 M HA 0.029 nan 4.480 nan 0.000 0.280 219 M C -1.480 174.873 176.300 0.089 0.000 0.954 219 M CA -0.204 55.158 55.300 0.105 0.000 0.958 219 M CB 1.913 34.535 32.600 0.037 0.000 1.611 219 M HN -0.048 8.267 8.290 0.042 0.000 0.449 220 R N 7.221 127.795 120.500 0.124 0.000 2.294 220 R HA 0.327 nan 4.340 nan 0.000 0.319 220 R C -1.754 174.624 176.300 0.130 0.000 0.984 220 R CA -0.614 55.535 56.100 0.082 0.000 0.861 220 R CB 1.120 31.426 30.300 0.010 0.000 1.104 220 R HN 0.265 8.646 8.270 0.185 0.000 0.451 221 L N 3.592 124.886 121.223 0.119 0.000 2.271 221 L HA 0.712 nan 4.340 nan 0.000 0.265 221 L C -0.814 176.179 176.870 0.205 0.000 1.013 221 L CA -1.192 53.751 54.840 0.173 0.000 0.820 221 L CB 3.200 45.383 42.059 0.206 0.000 1.352 221 L HN 0.212 8.495 8.230 0.089 0.000 0.443 222 T N -3.734 110.918 114.554 0.163 0.000 2.993 222 T HA 0.293 nan 4.350 nan 0.000 0.312 222 T C -2.296 172.207 174.700 -0.328 0.000 1.115 222 T CA -1.378 60.728 62.100 0.010 0.000 1.027 222 T CB 2.519 71.386 68.868 -0.001 0.000 1.116 222 T HN 0.830 9.140 8.240 0.116 0.000 0.464 223 R N 2.743 122.863 120.500 -0.634 0.000 2.594 223 R HA 0.535 nan 4.340 nan 0.000 0.272 223 R C -1.148 174.824 176.300 -0.545 0.000 1.074 223 R CA 0.049 55.503 56.100 -1.077 0.000 1.105 223 R CB 1.075 30.833 30.300 -0.904 0.000 1.008 223 R HN 0.264 8.326 8.270 -0.347 0.000 0.472 224 V N 7.025 126.606 119.914 -0.555 0.000 2.443 224 V HA 0.481 nan 4.120 nan 0.000 0.293 224 V C -1.841 174.218 176.094 -0.059 0.000 1.021 224 V CA -2.188 59.922 62.300 -0.317 0.000 0.848 224 V CB 2.783 34.342 31.823 -0.440 0.000 0.998 224 V HN 0.765 8.451 8.190 -0.682 0.094 0.424 225 T N 4.011 118.509 114.554 -0.093 0.000 2.922 225 T HA 0.587 nan 4.350 nan 0.000 0.281 225 T C 0.022 174.192 174.700 -0.883 0.000 1.005 225 T CA -1.684 60.274 62.100 -0.236 0.000 0.982 225 T CB 2.851 71.596 68.868 -0.205 0.000 1.158 225 T HN 0.136 8.618 8.240 -0.120 -0.314 0.566 226 K N 0.982 120.571 120.400 -1.350 0.000 2.097 226 K HA -0.365 nan 4.320 nan 0.000 0.205 226 K C 1.766 177.995 176.600 -0.618 0.000 1.050 226 K CA 3.980 59.360 56.287 -1.512 0.000 0.938 226 K CB -0.090 31.688 32.500 -1.203 0.000 0.718 226 K HN 0.565 8.237 8.250 -0.964 0.000 0.442 227 S N -1.935 113.527 115.700 -0.396 0.000 2.383 227 S HA -0.274 nan 4.470 nan 0.000 0.227 227 S C 2.080 176.585 174.600 -0.159 0.000 1.026 227 S CA 3.262 61.334 58.200 -0.212 0.000 0.981 227 S CB -0.734 62.373 63.200 -0.154 0.000 0.818 227 S HN -0.390 7.684 8.310 -0.395 0.000 0.472 228 D N 2.943 123.239 120.400 -0.174 0.000 2.117 228 D HA -0.272 nan 4.640 nan 0.000 0.197 228 D C 1.852 178.178 176.300 0.043 0.000 0.987 228 D CA 3.089 57.037 54.000 -0.086 0.000 0.829 228 D CB -0.435 40.348 40.800 -0.028 0.000 0.961 228 D HN -0.572 7.561 8.370 -0.241 0.093 0.460 229 A N -0.588 122.241 122.820 0.015 0.000 1.972 229 A HA -0.202 nan 4.320 nan 0.000 0.219 229 A C 2.551 180.226 177.584 0.151 0.000 1.169 229 A CA 3.053 55.196 52.037 0.177 0.000 0.635 229 A CB -0.511 18.548 19.000 0.098 0.000 0.810 229 A HN -0.029 7.903 8.150 -0.226 0.082 0.446 230 V N -0.499 119.433 119.914 0.030 0.000 2.379 230 V HA -0.467 nan 4.120 nan 0.000 0.245 230 V C 1.591 177.730 176.094 0.075 0.000 1.044 230 V CA 4.423 66.750 62.300 0.045 0.000 1.036 230 V CB -0.862 30.955 31.823 -0.011 0.000 0.664 230 V HN -0.060 7.973 8.190 -0.066 0.118 0.453 231 N N 0.136 118.859 118.700 0.038 0.000 2.069 231 N HA -0.404 nan 4.740 nan 0.000 0.191 231 N C 1.746 177.354 175.510 0.163 0.000 1.031 231 N CA 3.918 56.994 53.050 0.043 0.000 0.852 231 N CB 0.338 38.801 38.487 -0.039 0.000 1.018 231 N HN -0.369 7.936 8.380 -0.005 0.072 0.423 232 Y N -1.216 119.184 120.300 0.166 0.000 2.114 232 Y HA -0.428 nan 4.550 nan 0.000 0.282 232 Y C 2.233 178.233 175.900 0.166 0.000 1.165 232 Y CA 3.794 61.953 58.100 0.098 0.000 1.148 232 Y CB -0.304 38.067 38.460 -0.149 0.000 0.972 232 Y HN 0.142 8.471 8.280 0.082 0.000 0.504 233 E N -1.300 119.081 120.200 0.301 0.000 2.077 233 E HA -0.392 nan 4.350 nan 0.000 0.193 233 E C 2.625 179.369 176.600 0.240 0.000 0.989 233 E CA 3.113 59.634 56.400 0.202 0.000 0.800 233 E CB -0.326 29.442 29.700 0.113 0.000 0.746 233 E HN -0.557 7.968 8.360 0.286 0.007 0.452 234 K N -1.831 118.705 120.400 0.225 0.000 2.116 234 K HA -0.181 nan 4.320 nan 0.000 0.203 234 K C 2.877 179.632 176.600 0.259 0.000 1.052 234 K CA 2.816 59.245 56.287 0.237 0.000 0.952 234 K CB 0.142 32.726 32.500 0.140 0.000 0.729 234 K HN -0.552 7.815 8.250 0.195 0.000 0.446 235 K N 0.374 120.914 120.400 0.234 0.000 2.031 235 K HA -0.188 nan 4.320 nan 0.000 0.205 235 K C 2.337 179.088 176.600 0.251 0.000 1.049 235 K CA 2.503 58.894 56.287 0.173 0.000 0.939 235 K CB -0.168 32.366 32.500 0.056 0.000 0.717 235 K HN -0.019 8.384 8.250 0.255 0.000 0.438 236 M N -2.154 117.656 119.600 0.350 0.000 2.319 236 M HA -0.178 nan 4.480 nan 0.000 0.265 236 M C 2.293 178.744 176.300 0.253 0.000 1.068 236 M CA 1.659 57.131 55.300 0.286 0.000 1.118 236 M CB -1.025 31.749 32.600 0.290 0.000 1.395 236 M HN 0.059 8.600 8.290 0.418 0.000 0.435 237 Y N 1.007 121.432 120.300 0.208 0.000 2.314 237 Y HA -0.368 nan 4.550 nan 0.000 0.293 237 Y C 1.512 177.534 175.900 0.202 0.000 1.129 237 Y CA 3.907 62.149 58.100 0.237 0.000 1.201 237 Y CB -0.094 38.526 38.460 0.266 0.000 0.999 237 Y HN -0.422 8.013 8.280 0.421 0.097 0.541 238 Y N 0.680 120.986 120.300 0.009 0.000 2.184 238 Y HA -0.400 nan 4.550 nan 0.000 0.290 238 Y C 1.333 177.163 175.900 -0.116 0.000 1.129 238 Y CA 3.109 61.160 58.100 -0.082 0.000 1.144 238 Y CB 0.003 38.442 38.460 -0.035 0.000 0.995 238 Y HN -0.345 8.055 8.280 0.341 0.085 0.513 239 L N -0.708 120.343 121.223 -0.286 0.000 2.012 239 L HA -0.528 nan 4.340 nan 0.000 0.210 239 L C 1.474 178.152 176.870 -0.320 0.000 1.073 239 L CA 3.630 58.273 54.840 -0.329 0.000 0.748 239 L CB -0.300 41.700 42.059 -0.098 0.000 0.891 239 L HN 0.169 8.398 8.230 -0.001 0.000 0.431 240 N N -1.014 117.562 118.700 -0.207 0.000 2.080 240 N HA -0.269 nan 4.740 nan 0.000 0.189 240 N C 1.806 177.153 175.510 -0.273 0.000 1.036 240 N CA 2.834 55.753 53.050 -0.218 0.000 0.846 240 N CB -0.522 37.915 38.487 -0.083 0.000 1.015 240 N HN -0.276 8.034 8.380 -0.117 0.000 0.423 241 K N -0.642 119.589 120.400 -0.282 0.000 2.057 241 K HA -0.149 nan 4.320 nan 0.000 0.206 241 K C 1.319 177.781 176.600 -0.230 0.000 1.050 241 K CA 1.909 58.062 56.287 -0.223 0.000 0.935 241 K CB 0.386 32.581 32.500 -0.509 0.000 0.715 241 K HN -0.382 7.636 8.250 -0.387 0.000 0.439 242 I N -4.057 116.306 120.570 -0.344 0.000 2.834 242 I HA -0.033 nan 4.170 nan 0.000 0.239 242 I C 2.208 178.094 176.117 -0.385 0.000 1.073 242 I CA 0.790 61.893 61.300 -0.329 0.000 1.459 242 I CB 0.342 38.116 38.000 -0.377 0.000 1.288 242 I HN -0.420 7.522 8.210 -0.446 0.000 0.455 243 V N 1.592 121.160 119.914 -0.576 0.000 2.219 243 V HA -0.460 nan 4.120 nan 0.000 0.248 243 V C 2.312 177.997 176.094 -0.683 0.000 1.053 243 V CA 4.649 66.569 62.300 -0.634 0.000 1.009 243 V CB -1.109 30.299 31.823 -0.692 0.000 0.636 243 V HN -0.600 7.134 8.190 -0.760 0.000 0.445 244 R N -3.969 116.198 120.500 -0.556 0.000 2.341 244 R HA -0.306 nan 4.340 nan 0.000 0.213 244 R C 1.461 177.675 176.300 -0.143 0.000 1.082 244 R CA 2.577 58.495 56.100 -0.302 0.000 1.017 244 R CB -0.601 29.595 30.300 -0.174 0.000 0.860 244 R HN 0.421 8.398 8.270 -0.488 0.000 0.473 245 N N -3.505 115.087 118.700 -0.180 0.000 2.270 245 N HA 0.052 nan 4.740 nan 0.000 0.198 245 N C -0.284 175.192 175.510 -0.057 0.000 1.117 245 N CA 0.083 53.077 53.050 -0.093 0.000 0.845 245 N CB 0.565 38.996 38.487 -0.094 0.000 0.980 245 N HN -0.603 7.425 8.380 -0.259 0.197 0.486 246 K N -0.178 120.179 120.400 -0.071 0.000 2.144 246 K HA 0.230 nan 4.320 nan 0.000 0.270 246 K C -1.437 175.185 176.600 0.037 0.000 1.005 246 K CA -1.697 54.568 56.287 -0.036 0.000 0.932 246 K CB 1.171 33.620 32.500 -0.085 0.000 1.021 246 K HN -0.339 7.667 8.250 -0.126 0.168 0.462 247 V N 2.451 122.375 119.914 0.017 0.000 2.328 247 V HA 0.352 nan 4.120 nan 0.000 0.278 247 V C -0.849 175.240 176.094 -0.008 0.000 1.021 247 V CA -0.683 61.637 62.300 0.035 0.000 0.838 247 V CB 0.840 32.678 31.823 0.025 0.000 0.999 247 V HN 0.330 8.516 8.190 -0.007 0.000 0.447 248 V N 8.617 128.517 119.914 -0.023 0.000 2.276 248 V HA 0.225 nan 4.120 nan 0.000 0.249 248 V C 1.401 177.462 176.094 -0.056 0.000 1.160 248 V CA 0.054 62.262 62.300 -0.153 0.000 1.042 248 V CB -2.336 29.194 31.823 -0.489 0.000 1.224 248 V HN 0.488 8.700 8.190 0.036 0.000 0.496 249 V N 3.621 123.506 119.914 -0.048 0.000 2.568 249 V HA -0.321 nan 4.120 nan 0.000 0.253 249 V C 0.228 176.308 176.094 -0.022 0.000 1.072 249 V CA 3.141 65.427 62.300 -0.024 0.000 1.084 249 V CB -0.576 31.230 31.823 -0.028 0.000 0.676 249 V HN 0.206 8.360 8.190 -0.060 0.000 0.469 250 N N -2.112 116.561 118.700 -0.045 0.000 2.362 250 N HA -0.105 nan 4.740 nan 0.000 0.204 250 N C -0.826 174.704 175.510 0.034 0.000 1.166 250 N CA 0.170 53.207 53.050 -0.023 0.000 0.831 250 N CB 0.507 38.970 38.487 -0.039 0.000 1.008 250 N HN -0.323 7.962 8.380 -0.086 0.044 0.472 251 F N 2.707 122.561 119.950 -0.160 0.000 2.293 251 F HA 0.118 nan 4.527 nan 0.000 0.370 251 F C -1.949 173.837 175.800 -0.024 0.000 1.090 251 F CA -2.400 55.526 58.000 -0.124 0.000 1.133 251 F CB 1.031 39.911 39.000 -0.200 0.000 1.360 251 F HN -0.358 7.806 8.300 0.084 0.187 0.489 252 D N 9.621 129.892 120.400 -0.215 0.000 2.402 252 D HA -0.068 nan 4.640 nan 0.000 0.235 252 D C -1.973 174.073 176.300 -0.423 0.000 1.226 252 D CA -0.122 53.729 54.000 -0.247 0.000 0.918 252 D CB -0.360 40.371 40.800 -0.113 0.000 1.043 252 D HN 0.169 8.500 8.370 -0.067 0.000 0.506 253 Y N 4.390 124.268 120.300 -0.703 0.000 2.592 253 Y HA 0.215 nan 4.550 nan 0.000 0.334 253 Y C -2.034 173.630 175.900 -0.393 0.000 1.136 253 Y CA -1.965 55.724 58.100 -0.685 0.000 1.042 253 Y CB 1.932 39.539 38.460 -1.422 0.000 1.325 253 Y HN -0.742 7.300 8.280 -0.397 0.000 0.457 254 P HA -0.196 nan 4.420 nan 0.000 0.218 254 P C -1.907 175.219 177.300 -0.291 0.000 1.146 254 P CA 1.401 64.223 63.100 -0.463 0.000 0.813 254 P CB 0.452 31.824 31.700 -0.547 0.000 0.778 255 N N -3.412 115.188 118.700 -0.167 0.000 2.399 255 N HA 0.100 nan 4.740 nan 0.000 0.284 255 N C -1.008 174.636 175.510 0.223 0.000 1.025 255 N CA -0.674 52.304 53.050 -0.120 0.000 0.885 255 N CB 1.142 39.229 38.487 -0.666 0.000 1.339 255 N HN -0.202 8.112 8.380 -0.064 0.027 0.487 256 Q N 1.926 121.834 119.800 0.180 0.000 2.319 256 Q HA -0.019 nan 4.340 nan 0.000 0.202 256 Q C -0.741 175.458 176.000 0.331 0.000 0.896 256 Q CA 0.434 56.462 55.803 0.374 0.000 0.942 256 Q CB 0.779 29.625 28.738 0.180 0.000 1.083 256 Q HN 0.473 8.775 8.270 0.053 0.000 0.510 257 E N 0.288 120.654 120.200 0.277 0.000 2.437 257 E HA -0.221 nan 4.350 nan 0.000 0.263 257 E C 0.450 177.229 176.600 0.300 0.000 1.030 257 E CA 1.338 57.904 56.400 0.276 0.000 0.934 257 E CB 0.191 30.089 29.700 0.331 0.000 0.943 257 E HN -0.320 8.162 8.360 0.205 0.000 0.444 258 Y N 6.167 126.520 120.300 0.089 0.000 2.069 258 Y HA -0.562 nan 4.550 nan 0.000 0.278 258 Y C 1.394 177.317 175.900 0.038 0.000 1.175 258 Y CA 4.866 62.991 58.100 0.042 0.000 1.134 258 Y CB 0.167 38.601 38.460 -0.043 0.000 0.965 258 Y HN 0.244 8.691 8.280 0.278 0.000 0.498 259 D N -2.225 118.143 120.400 -0.053 0.000 2.182 259 D HA -0.374 nan 4.640 nan 0.000 0.201 259 D C 2.432 178.467 176.300 -0.441 0.000 0.986 259 D CA 3.548 57.271 54.000 -0.461 0.000 0.847 259 D CB -0.777 39.446 40.800 -0.961 0.000 0.942 259 D HN 0.374 8.805 8.370 0.103 0.000 0.467 260 Y N -0.584 119.703 120.300 -0.022 0.000 2.286 260 Y HA -0.309 nan 4.550 nan 0.000 0.293 260 Y C 1.937 177.849 175.900 0.021 0.000 1.124 260 Y CA 3.421 61.647 58.100 0.209 0.000 1.178 260 Y CB 0.105 38.819 38.460 0.422 0.000 1.010 260 Y HN -0.603 7.854 8.280 0.334 0.023 0.536 261 F N 0.848 120.621 119.950 -0.294 0.000 2.134 261 F HA -0.446 nan 4.527 nan 0.000 0.299 261 F C 1.379 176.878 175.800 -0.502 0.000 1.097 261 F CA 2.792 60.175 58.000 -1.027 0.000 1.264 261 F CB -0.044 38.306 39.000 -1.084 0.000 1.001 261 F HN -0.181 8.103 8.300 0.108 0.081 0.479 262 H N -0.077 118.545 119.070 -0.748 0.000 2.357 262 H HA -0.388 nan 4.556 nan 0.000 0.301 262 H C 2.361 177.471 175.328 -0.362 0.000 1.082 262 H CA 2.616 58.230 56.048 -0.723 0.000 1.342 262 H CB 0.700 30.010 29.762 -0.753 0.000 1.389 262 H HN 0.447 8.245 8.280 -0.485 0.192 0.511 263 M N -0.314 119.172 119.600 -0.190 0.000 2.108 263 M HA -0.503 nan 4.480 nan 0.000 0.261 263 M C 1.192 177.479 176.300 -0.022 0.000 1.066 263 M CA 3.668 58.913 55.300 -0.091 0.000 1.107 263 M CB -0.136 32.539 32.600 0.124 0.000 1.356 263 M HN 0.050 8.108 8.290 -0.191 0.117 0.406 264 Y N 0.446 120.664 120.300 -0.137 0.000 2.151 264 Y HA -0.544 nan 4.550 nan 0.000 0.284 264 Y C 1.526 177.304 175.900 -0.203 0.000 1.166 264 Y CA 4.417 62.418 58.100 -0.166 0.000 1.163 264 Y CB -0.075 38.284 38.460 -0.168 0.000 0.974 264 Y HN -0.077 8.256 8.280 0.089 0.000 0.511 265 F N -4.490 115.387 119.950 -0.122 0.000 2.293 265 F HA -0.330 nan 4.527 nan 0.000 0.300 265 F C 1.349 177.062 175.800 -0.146 0.000 1.086 265 F CA 3.707 61.614 58.000 -0.156 0.000 1.375 265 F CB -0.331 38.511 39.000 -0.263 0.000 1.045 265 F HN -0.691 7.773 8.300 0.278 0.003 0.516 266 M N -2.156 117.403 119.600 -0.068 0.000 2.193 266 M HA -0.263 nan 4.480 nan 0.000 0.265 266 M C 2.187 178.512 176.300 0.043 0.000 1.071 266 M CA 3.408 58.659 55.300 -0.081 0.000 1.140 266 M CB 0.352 32.795 32.600 -0.262 0.000 1.369 266 M HN -0.662 7.451 8.290 -0.073 0.133 0.423 267 L N -1.889 119.285 121.223 -0.081 0.000 2.201 267 L HA -0.292 nan 4.340 nan 0.000 0.212 267 L C 2.220 178.963 176.870 -0.211 0.000 1.105 267 L CA 2.446 57.218 54.840 -0.115 0.000 0.775 267 L CB -0.853 41.131 42.059 -0.126 0.000 0.913 267 L HN 0.475 8.638 8.230 -0.112 0.000 0.440 268 R N -1.868 118.434 120.500 -0.329 0.000 2.285 268 R HA -0.187 nan 4.340 nan 0.000 0.213 268 R C 1.521 177.687 176.300 -0.224 0.000 1.068 268 R CA 2.603 58.481 56.100 -0.370 0.000 1.004 268 R CB -0.754 29.234 30.300 -0.521 0.000 0.873 268 R HN -0.026 8.003 8.270 -0.366 0.021 0.467 269 T N -4.603 109.880 114.554 -0.118 0.000 3.065 269 T HA 0.103 nan 4.350 nan 0.000 0.252 269 T C -0.083 174.422 174.700 -0.326 0.000 1.099 269 T CA 0.231 62.252 62.100 -0.132 0.000 1.063 269 T CB 0.130 69.034 68.868 0.060 0.000 0.948 269 T HN -0.453 7.608 8.240 -0.042 0.153 0.506 270 V N 4.046 123.823 119.914 -0.228 0.000 2.614 270 V HA 0.059 nan 4.120 nan 0.000 0.291 270 V C -0.730 175.187 176.094 -0.295 0.000 1.049 270 V CA 0.368 62.554 62.300 -0.189 0.000 1.038 270 V CB -0.111 31.674 31.823 -0.064 0.000 0.980 270 V HN -0.679 7.249 8.190 -0.156 0.168 0.481 271 Y N 5.746 126.142 120.300 0.160 0.000 2.304 271 Y HA 0.044 nan 4.550 nan 0.000 0.327 271 Y C -0.474 175.504 175.900 0.129 0.000 1.209 271 Y CA 0.525 58.702 58.100 0.128 0.000 1.299 271 Y CB 0.733 39.265 38.460 0.120 0.000 1.249 271 Y HN 0.122 8.500 8.280 0.163 0.000 0.519 272 C N 3.165 122.591 119.300 0.210 0.000 2.994 272 C HA 0.247 nan 4.460 nan 0.000 0.304 272 C C 0.089 175.121 174.990 0.071 0.000 1.273 272 C CA -1.183 57.921 59.018 0.143 0.000 1.537 272 C CB 3.247 31.120 27.740 0.221 0.000 2.001 272 C HN 0.232 8.587 8.230 0.209 0.000 0.471 273 N N 1.627 120.325 118.700 -0.004 0.000 2.251 273 N HA -0.038 nan 4.740 nan 0.000 0.181 273 N C -0.026 175.419 175.510 -0.109 0.000 1.019 273 N CA 1.756 54.777 53.050 -0.047 0.000 0.862 273 N CB 0.343 38.795 38.487 -0.059 0.000 0.992 273 N HN 0.136 8.510 8.380 -0.010 0.000 0.429 274 K N 2.000 122.279 120.400 -0.201 0.000 2.401 274 K HA -0.042 nan 4.320 nan 0.000 0.278 274 K C -0.684 175.563 176.600 -0.588 0.000 1.018 274 K CA 0.230 56.231 56.287 -0.477 0.000 0.981 274 K CB 0.717 32.749 32.500 -0.780 0.000 0.933 274 K HN -0.505 7.655 8.250 -0.151 0.000 0.477 275 T N 3.945 118.172 114.554 -0.544 0.000 2.875 275 T HA 0.199 nan 4.350 nan 0.000 0.284 275 T C -0.677 173.686 174.700 -0.561 0.000 0.995 275 T CA 0.114 62.004 62.100 -0.349 0.000 1.060 275 T CB 0.742 69.510 68.868 -0.167 0.000 0.967 275 T HN 0.081 8.039 8.240 -0.469 0.000 0.476 276 F N 4.449 124.357 119.950 -0.071 0.000 2.546 276 F HA 0.486 nan 4.527 nan 0.000 0.320 276 F C -0.675 175.113 175.800 -0.021 0.000 1.076 276 F CA -3.113 54.856 58.000 -0.052 0.000 0.928 276 F CB 0.645 39.608 39.000 -0.063 0.000 1.189 276 F HN -0.069 8.318 8.300 0.145 0.000 0.465 277 P HA -0.002 nan 4.420 nan 0.000 0.222 277 P C -0.942 176.421 177.300 0.105 0.000 1.153 277 P CA 1.224 64.386 63.100 0.103 0.000 0.798 277 P CB 0.412 32.162 31.700 0.084 0.000 0.796 278 T N -6.473 108.159 114.554 0.130 0.000 2.896 278 T HA 0.122 nan 4.350 nan 0.000 0.297 278 T C 0.517 175.259 174.700 0.069 0.000 1.108 278 T CA -1.363 60.795 62.100 0.097 0.000 1.004 278 T CB 3.495 72.422 68.868 0.098 0.000 1.159 278 T HN -0.586 7.733 8.240 0.178 0.028 0.499 279 T N 2.508 117.088 114.554 0.043 0.000 2.867 279 T HA -0.181 nan 4.350 nan 0.000 0.268 279 T C 1.586 176.263 174.700 -0.038 0.000 1.057 279 T CA 3.377 65.450 62.100 -0.046 0.000 1.136 279 T CB -0.106 68.727 68.868 -0.058 0.000 0.874 279 T HN 0.320 8.597 8.240 0.063 0.000 0.466 280 K N 1.559 122.048 120.400 0.149 0.000 2.097 280 K HA -0.273 nan 4.320 nan 0.000 0.206 280 K C 1.552 178.241 176.600 0.149 0.000 1.049 280 K CA 2.817 59.278 56.287 0.290 0.000 0.933 280 K CB -0.444 32.223 32.500 0.278 0.000 0.717 280 K HN 0.016 8.343 8.250 0.160 0.019 0.442 281 A N -1.426 121.435 122.820 0.067 0.000 1.902 281 A HA -0.243 nan 4.320 nan 0.000 0.217 281 A C 1.976 179.397 177.584 -0.273 0.000 1.181 281 A CA 3.127 55.195 52.037 0.052 0.000 0.623 281 A CB -0.842 18.276 19.000 0.197 0.000 0.818 281 A HN -0.194 7.891 8.150 0.083 0.114 0.443 282 K N -1.074 118.969 120.400 -0.596 0.000 1.984 282 K HA -0.258 nan 4.320 nan 0.000 0.209 282 K C 2.049 178.375 176.600 -0.457 0.000 1.046 282 K CA 3.191 58.798 56.287 -1.133 0.000 0.934 282 K CB 0.174 32.207 32.500 -0.779 0.000 0.717 282 K HN -0.700 7.265 8.250 -0.327 0.089 0.438 283 V N 0.283 120.038 119.914 -0.266 0.000 2.252 283 V HA -0.441 nan 4.120 nan 0.000 0.249 283 V C 2.106 178.265 176.094 0.108 0.000 1.056 283 V CA 4.513 66.738 62.300 -0.124 0.000 1.022 283 V CB -0.770 30.873 31.823 -0.301 0.000 0.641 283 V HN 0.092 8.105 8.190 -0.295 0.000 0.445 284 L N -1.972 119.375 121.223 0.207 0.000 2.043 284 L HA -0.479 nan 4.340 nan 0.000 0.212 284 L C 1.968 178.914 176.870 0.127 0.000 1.075 284 L CA 3.263 58.218 54.840 0.192 0.000 0.752 284 L CB -0.385 41.739 42.059 0.107 0.000 0.891 284 L HN -0.040 8.310 8.230 0.201 0.000 0.432 285 F N -0.134 119.792 119.950 -0.039 0.000 2.075 285 F HA -0.412 nan 4.527 nan 0.000 0.297 285 F C 1.580 177.409 175.800 0.048 0.000 1.113 285 F CA 3.948 61.954 58.000 0.011 0.000 1.218 285 F CB 0.078 39.056 39.000 -0.036 0.000 0.984 285 F HN -0.757 7.548 8.300 0.158 0.089 0.472 286 L N -1.866 119.559 121.223 0.337 0.000 2.083 286 L HA -0.517 nan 4.340 nan 0.000 0.209 286 L C 2.200 179.147 176.870 0.128 0.000 1.083 286 L CA 3.438 58.436 54.840 0.264 0.000 0.752 286 L CB -0.453 41.709 42.059 0.172 0.000 0.899 286 L HN 0.405 8.796 8.230 0.268 0.000 0.433 287 Q N -0.850 119.007 119.800 0.095 0.000 2.016 287 Q HA -0.418 nan 4.340 nan 0.000 0.200 287 Q C 2.052 178.064 176.000 0.019 0.000 0.978 287 Q CA 3.774 59.617 55.803 0.067 0.000 0.833 287 Q CB -0.136 28.643 28.738 0.068 0.000 0.895 287 Q HN 0.355 8.678 8.270 0.109 0.012 0.427 288 Q N 0.072 119.850 119.800 -0.037 0.000 2.045 288 Q HA -0.347 nan 4.340 nan 0.000 0.206 288 Q C 2.270 178.277 176.000 0.013 0.000 0.991 288 Q CA 3.221 58.992 55.803 -0.054 0.000 0.851 288 Q CB -0.618 28.055 28.738 -0.108 0.000 0.911 288 Q HN 0.142 8.292 8.270 -0.020 0.109 0.418 289 S N 0.210 115.881 115.700 -0.049 0.000 2.365 289 S HA -0.294 nan 4.470 nan 0.000 0.225 289 S C 2.422 177.124 174.600 0.171 0.000 1.039 289 S CA 3.774 62.000 58.200 0.044 0.000 1.033 289 S CB -0.263 62.962 63.200 0.042 0.000 0.887 289 S HN -0.064 8.063 8.310 -0.127 0.107 0.447 290 I N 1.676 122.286 120.570 0.066 0.000 2.226 290 I HA -0.477 nan 4.170 nan 0.000 0.245 290 I C 1.870 178.035 176.117 0.079 0.000 1.100 290 I CA 4.021 65.231 61.300 -0.151 0.000 1.374 290 I CB -0.039 37.840 38.000 -0.201 0.000 1.057 290 I HN 0.142 8.214 8.210 0.084 0.189 0.413 291 F N -0.838 119.072 119.950 -0.066 0.000 2.146 291 F HA -0.353 nan 4.527 nan 0.000 0.298 291 F C 2.110 177.903 175.800 -0.011 0.000 1.096 291 F CA 3.627 61.606 58.000 -0.035 0.000 1.275 291 F CB -0.724 38.273 39.000 -0.005 0.000 1.008 291 F HN 0.302 8.795 8.300 0.500 0.106 0.480 292 R N -0.087 120.530 120.500 0.195 0.000 2.073 292 R HA -0.351 nan 4.340 nan 0.000 0.234 292 R C 2.876 179.209 176.300 0.056 0.000 1.134 292 R CA 3.440 59.602 56.100 0.103 0.000 0.952 292 R CB -0.350 30.003 30.300 0.088 0.000 0.850 292 R HN 0.173 8.573 8.270 0.216 0.000 0.433 293 F N 1.512 121.468 119.950 0.009 0.000 2.095 293 F HA -0.292 nan 4.527 nan 0.000 0.298 293 F C 0.919 176.653 175.800 -0.110 0.000 1.104 293 F CA 3.202 61.204 58.000 0.003 0.000 1.232 293 F CB 0.333 39.405 39.000 0.120 0.000 0.987 293 F HN -0.227 8.245 8.300 0.286 0.000 0.475 294 L N -3.424 117.756 121.223 -0.072 0.000 2.552 294 L HA -0.176 nan 4.340 nan 0.000 0.227 294 L C 0.102 176.693 176.870 -0.465 0.000 1.146 294 L CA 0.411 55.075 54.840 -0.293 0.000 0.858 294 L CB 0.152 42.087 42.059 -0.206 0.000 0.969 294 L HN -0.179 8.091 8.230 0.067 0.000 0.451 295 N N -2.424 116.111 118.700 -0.274 0.000 2.815 295 N HA -0.374 nan 4.740 nan 0.000 0.249 295 N C -0.461 175.067 175.510 0.029 0.000 1.114 295 N CA 0.694 53.650 53.050 -0.156 0.000 0.717 295 N CB -0.520 37.809 38.487 -0.264 0.000 1.074 295 N HN -0.607 7.473 8.380 -0.187 0.187 0.555 296 I N 1.130 121.694 120.570 -0.010 0.000 2.304 296 I HA 0.152 nan 4.170 nan 0.000 0.291 296 I C -2.127 174.094 176.117 0.174 0.000 1.018 296 I CA -2.290 59.016 61.300 0.010 0.000 1.260 296 I CB 0.318 38.066 38.000 -0.420 0.000 1.390 296 I HN -0.175 7.975 8.210 -0.071 0.018 0.475 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.202 63.100 0.171 0.000 0.800 297 P CB 0.000 31.776 31.700 0.126 0.000 0.726