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 4dcg_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 PAQWIKDFYI 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 D N 4.899 125.293 120.400 -0.011 0.000 2.638 2 D HA 0.272 nan 4.640 nan 0.000 0.245 2 D C -1.186 175.098 176.300 -0.026 0.000 1.176 2 D CA -0.797 53.191 54.000 -0.020 0.000 0.996 2 D CB -0.283 40.502 40.800 -0.024 0.000 1.012 2 D HN 0.216 8.582 8.370 -0.007 0.000 0.515 3 V N -1.633 118.266 119.914 -0.026 0.000 2.785 3 V HA 0.743 nan 4.120 nan 0.000 0.300 3 V C -1.566 174.501 176.094 -0.046 0.000 1.062 3 V CA -1.314 60.967 62.300 -0.033 0.000 1.029 3 V CB 0.989 32.796 31.823 -0.026 0.000 1.024 3 V HN -0.499 7.678 8.190 -0.021 0.000 0.477 4 V N 3.230 123.106 119.914 -0.064 0.000 3.278 4 V HA 0.349 nan 4.120 nan 0.000 0.288 4 V C -2.532 173.495 176.094 -0.112 0.000 1.514 4 V CA -0.404 61.847 62.300 -0.081 0.000 1.051 4 V CB 4.396 36.163 31.823 -0.092 0.000 1.163 4 V HN 0.549 8.699 8.190 -0.067 0.000 0.458 5 S N 2.534 118.170 115.700 -0.107 0.000 2.498 5 S HA 0.485 nan 4.470 nan 0.000 0.317 5 S C -1.704 172.808 174.600 -0.146 0.000 1.090 5 S CA -0.884 57.242 58.200 -0.123 0.000 1.089 5 S CB 1.068 64.227 63.200 -0.069 0.000 0.997 5 S HN 0.114 8.374 8.310 -0.084 0.000 0.470 6 L N 4.372 125.456 121.223 -0.232 0.000 2.370 6 L HA 0.215 nan 4.340 nan 0.000 0.266 6 L C -0.380 176.446 176.870 -0.073 0.000 1.002 6 L CA -0.224 54.498 54.840 -0.197 0.000 0.818 6 L CB 3.373 45.242 42.059 -0.316 0.000 1.325 6 L HN 0.206 8.249 8.230 -0.311 0.000 0.418 7 D N 0.808 121.214 120.400 0.011 0.000 2.144 7 D HA -0.045 nan 4.640 nan 0.000 0.207 7 D C -1.050 175.334 176.300 0.140 0.000 0.970 7 D CA 1.750 55.801 54.000 0.085 0.000 0.853 7 D CB 0.795 41.624 40.800 0.048 0.000 1.007 7 D HN 0.209 8.563 8.370 -0.026 0.000 0.469 8 K N -4.299 116.079 120.400 -0.036 0.000 2.522 8 K HA 0.305 nan 4.320 nan 0.000 0.275 8 K C -2.504 173.788 176.600 -0.514 0.000 1.006 8 K CA -3.028 52.938 56.287 -0.535 0.000 0.890 8 K CB 0.299 32.560 32.500 -0.398 0.000 1.475 8 K HN -0.756 7.466 8.250 -0.047 0.000 0.441 9 P HA 0.383 nan 4.420 nan 0.000 0.286 9 P C -0.999 175.992 177.300 -0.515 0.000 1.292 9 P CA -1.204 61.473 63.100 -0.705 0.000 0.842 9 P CB 1.027 32.047 31.700 -1.133 0.000 1.207 10 F N -0.529 119.275 119.950 -0.243 0.000 2.466 10 F HA -0.021 nan 4.527 nan 0.000 0.363 10 F C 0.450 176.002 175.800 -0.414 0.000 1.109 10 F CA -0.050 57.820 58.000 -0.217 0.000 1.161 10 F CB -0.329 38.598 39.000 -0.121 0.000 1.117 10 F HN 0.291 8.390 8.300 -0.334 0.000 0.539 11 M N 2.264 121.783 119.600 -0.135 0.000 2.394 11 M HA 0.011 nan 4.480 nan 0.000 0.266 11 M C -1.074 174.929 176.300 -0.495 0.000 1.098 11 M CA 1.161 56.251 55.300 -0.351 0.000 1.149 11 M CB 1.028 33.446 32.600 -0.303 0.000 1.369 11 M HN 0.507 9.055 8.290 0.007 -0.254 0.450 12 Y N -3.820 116.551 120.300 0.118 0.000 2.499 12 Y HA 0.213 nan 4.550 nan 0.000 0.347 12 Y C 0.802 176.776 175.900 0.124 0.000 0.987 12 Y CA -1.132 57.060 58.100 0.153 0.000 1.044 12 Y CB 2.159 40.709 38.460 0.150 0.000 1.245 12 Y HN -0.481 8.214 8.280 0.186 -0.303 0.461 13 F N 4.316 124.398 119.950 0.220 0.000 2.115 13 F HA -0.485 nan 4.527 nan 0.000 0.300 13 F C 1.166 176.981 175.800 0.026 0.000 1.092 13 F CA 4.628 62.697 58.000 0.115 0.000 1.245 13 F CB 0.462 39.578 39.000 0.193 0.000 0.995 13 F HN 0.318 8.948 8.300 0.550 0.000 0.481 14 E N -3.085 117.145 120.200 0.050 0.000 2.267 14 E HA -0.339 nan 4.350 nan 0.000 0.197 14 E C 1.075 177.571 176.600 -0.174 0.000 0.998 14 E CA 2.690 59.045 56.400 -0.075 0.000 0.830 14 E CB -1.020 28.721 29.700 0.069 0.000 0.751 14 E HN 0.537 9.053 8.360 0.301 0.025 0.491 15 E N -3.483 116.636 120.200 -0.136 0.000 2.371 15 E HA -0.117 nan 4.350 nan 0.000 0.194 15 E C 0.538 176.844 176.600 -0.489 0.000 1.012 15 E CA 0.245 56.566 56.400 -0.133 0.000 0.860 15 E CB 0.474 30.241 29.700 0.113 0.000 0.811 15 E HN -0.419 7.738 8.360 -0.051 0.172 0.502 16 I N 1.346 121.424 120.570 -0.820 0.000 2.742 16 I HA -0.259 nan 4.170 nan 0.000 0.287 16 I C 0.034 175.767 176.117 -0.640 0.000 1.186 16 I CA 1.166 61.776 61.300 -1.149 0.000 1.417 16 I CB -0.038 37.448 38.000 -0.857 0.000 1.377 16 I HN -0.626 7.028 8.210 -0.678 0.149 0.556 17 D N 4.785 124.900 120.400 -0.475 0.000 2.615 17 D HA 0.008 nan 4.640 nan 0.000 0.236 17 D C -1.751 174.371 176.300 -0.296 0.000 1.233 17 D CA -0.698 53.156 54.000 -0.244 0.000 0.829 17 D CB -0.374 40.388 40.800 -0.064 0.000 1.024 17 D HN 0.241 8.259 8.370 -0.588 0.000 0.490 18 N N -1.941 116.483 118.700 -0.459 0.000 3.348 18 N HA -0.007 nan 4.740 nan 0.000 0.233 18 N C -2.741 172.389 175.510 -0.633 0.000 1.440 18 N CA -0.279 52.355 53.050 -0.694 0.000 0.887 18 N CB 2.705 40.473 38.487 -1.197 0.000 1.410 18 N HN -0.679 7.405 8.380 -0.401 0.055 0.502 19 E N -3.679 116.250 120.200 -0.452 0.000 2.412 19 E HA 0.476 nan 4.350 nan 0.000 0.279 19 E C -2.343 174.265 176.600 0.013 0.000 0.984 19 E CA -1.095 55.241 56.400 -0.107 0.000 0.788 19 E CB 3.432 33.113 29.700 -0.031 0.000 1.277 19 E HN 0.033 8.133 8.360 -0.434 0.000 0.455 20 L N -0.252 121.093 121.223 0.204 0.000 2.424 20 L HA 0.326 nan 4.340 nan 0.000 0.258 20 L C -1.836 175.199 176.870 0.274 0.000 0.995 20 L CA -1.466 53.532 54.840 0.265 0.000 0.821 20 L CB 4.148 46.464 42.059 0.428 0.000 1.383 20 L HN 0.060 8.349 8.230 0.272 0.105 0.410 21 D N 1.237 121.729 120.400 0.153 0.000 2.383 21 D HA -0.058 nan 4.640 nan 0.000 0.252 21 D C -1.383 174.829 176.300 -0.148 0.000 1.166 21 D CA 0.201 54.225 54.000 0.040 0.000 0.879 21 D CB 0.493 41.291 40.800 -0.003 0.000 1.164 21 D HN -0.118 8.332 8.370 0.133 0.000 0.462 22 Y N 1.583 121.647 120.300 -0.393 0.000 2.632 22 Y HA -0.192 nan 4.550 nan 0.000 0.329 22 Y C -0.852 174.604 175.900 -0.740 0.000 1.174 22 Y CA 0.820 58.379 58.100 -0.902 0.000 1.469 22 Y CB 0.617 38.782 38.460 -0.491 0.000 1.242 22 Y HN -0.039 8.253 8.280 0.021 0.000 0.540 23 E N 8.608 127.795 120.200 -1.689 0.000 2.092 23 E HA 0.321 nan 4.350 nan 0.000 0.271 23 E C -1.114 174.714 176.600 -1.288 0.000 0.919 23 E CA -3.932 51.862 56.400 -1.010 0.000 0.760 23 E CB 0.543 29.933 29.700 -0.516 0.000 1.106 23 E HN 0.029 6.899 8.360 -2.483 0.000 0.408 24 P HA -0.170 nan 4.420 nan 0.000 0.223 24 P C 0.964 178.055 177.300 -0.349 0.000 1.144 24 P CA 2.082 64.860 63.100 -0.537 0.000 0.783 24 P CB 0.135 31.727 31.700 -0.181 0.000 0.771 25 E N -0.970 119.023 120.200 -0.345 0.000 2.268 25 E HA -0.164 nan 4.350 nan 0.000 0.195 25 E C 2.211 178.665 176.600 -0.243 0.000 0.995 25 E CA 2.613 58.879 56.400 -0.224 0.000 0.836 25 E CB -1.065 28.528 29.700 -0.178 0.000 0.763 25 E HN 0.628 8.680 8.360 -0.402 0.068 0.491 26 S N 0.110 115.573 115.700 -0.396 0.000 2.442 26 S HA -0.217 nan 4.470 nan 0.000 0.236 26 S C 1.890 176.307 174.600 -0.305 0.000 1.007 26 S CA 2.443 60.311 58.200 -0.553 0.000 0.965 26 S CB -0.113 62.500 63.200 -0.979 0.000 0.773 26 S HN 0.108 7.950 8.310 -0.522 0.154 0.504 27 A N 1.725 124.459 122.820 -0.144 0.000 2.070 27 A HA -0.133 nan 4.320 nan 0.000 0.220 27 A C 1.238 178.831 177.584 0.015 0.000 1.159 27 A CA 2.391 54.428 52.037 0.001 0.000 0.656 27 A CB -0.546 18.470 19.000 0.026 0.000 0.800 27 A HN -0.249 7.655 8.150 -0.184 0.136 0.453 28 N N -4.594 114.094 118.700 -0.020 0.000 2.373 28 N HA 0.068 nan 4.740 nan 0.000 0.181 28 N C -0.214 175.312 175.510 0.028 0.000 1.082 28 N CA 0.016 53.068 53.050 0.003 0.000 0.885 28 N CB 0.907 39.384 38.487 -0.017 0.000 0.977 28 N HN -0.510 7.787 8.380 -0.068 0.042 0.462 29 E N -0.043 120.183 120.200 0.043 0.000 2.392 29 E HA 0.010 nan 4.350 nan 0.000 0.259 29 E C 0.064 176.747 176.600 0.139 0.000 1.108 29 E CA -0.220 56.243 56.400 0.104 0.000 0.916 29 E CB 0.860 30.669 29.700 0.182 0.000 0.989 29 E HN -0.604 7.581 8.360 0.007 0.179 0.432 30 V N 2.231 122.215 119.914 0.117 0.000 2.506 30 V HA -0.136 nan 4.120 nan 0.000 0.296 30 V C 1.163 177.323 176.094 0.110 0.000 1.004 30 V CA 0.389 62.745 62.300 0.094 0.000 1.150 30 V CB -0.491 31.375 31.823 0.072 0.000 0.911 30 V HN 0.256 8.509 8.190 0.105 0.000 0.476 31 A N 7.628 130.506 122.820 0.096 0.000 1.984 31 A HA 0.045 nan 4.320 nan 0.000 0.214 31 A C -0.798 176.823 177.584 0.060 0.000 1.173 31 A CA 2.172 54.264 52.037 0.092 0.000 0.673 31 A CB 0.320 19.378 19.000 0.096 0.000 0.830 31 A HN 0.345 8.545 8.150 0.083 0.000 0.453 32 K N -3.057 117.375 120.400 0.054 0.000 2.464 32 K HA 0.210 nan 4.320 nan 0.000 0.253 32 K C -1.666 174.968 176.600 0.055 0.000 0.933 32 K CA -0.674 55.645 56.287 0.052 0.000 0.801 32 K CB 1.633 34.156 32.500 0.039 0.000 1.271 32 K HN -0.349 7.933 8.250 0.053 0.000 0.430 33 K N -0.287 120.161 120.400 0.080 0.000 2.402 33 K HA 0.154 nan 4.320 nan 0.000 0.204 33 K C -0.502 176.158 176.600 0.100 0.000 1.056 33 K CA 0.443 56.786 56.287 0.093 0.000 1.069 33 K CB 0.276 32.850 32.500 0.123 0.000 0.888 33 K HN 0.435 8.743 8.250 0.097 0.000 0.546 34 L N 0.652 121.923 121.223 0.080 0.000 2.388 34 L HA 0.468 nan 4.340 nan 0.000 0.264 34 L C -2.542 174.306 176.870 -0.036 0.000 0.998 34 L CA -3.466 51.403 54.840 0.048 0.000 0.817 34 L CB 2.952 45.042 42.059 0.052 0.000 1.338 34 L HN -0.682 7.589 8.230 0.069 0.000 0.414 35 P HA 0.055 nan 4.420 nan 0.000 0.271 35 P C -1.534 175.650 177.300 -0.192 0.000 1.218 35 P CA 0.101 63.039 63.100 -0.270 0.000 0.780 35 P CB 0.411 31.936 31.700 -0.292 0.000 0.901 36 Y N -3.904 116.359 120.300 -0.061 0.000 3.721 36 Y HA -0.442 nan 4.550 nan 0.000 0.218 36 Y C 1.103 176.937 175.900 -0.110 0.000 1.188 36 Y CA 0.610 58.665 58.100 -0.075 0.000 1.607 36 Y CB -3.332 35.073 38.460 -0.091 0.000 1.496 36 Y HN 0.297 8.182 8.280 -0.658 0.000 0.626 37 Q N 0.341 120.134 119.800 -0.011 0.000 2.135 37 Q HA -0.410 nan 4.340 nan 0.000 0.204 37 Q C 1.625 177.620 176.000 -0.008 0.000 0.981 37 Q CA 3.785 59.570 55.803 -0.031 0.000 0.856 37 Q CB -0.319 28.434 28.738 0.025 0.000 0.902 37 Q HN -0.591 7.623 8.270 -0.044 0.030 0.425 38 G N -2.662 106.151 108.800 0.021 0.000 2.422 38 G HA2 -0.330 nan 3.960 nan 0.000 0.218 38 G HA3 -0.330 nan 3.960 nan 0.000 0.218 38 G C 1.583 176.479 174.900 -0.006 0.000 1.146 38 G CA 1.716 46.831 45.100 0.026 0.000 0.769 38 G HN 0.511 8.808 8.290 0.027 0.008 0.547 39 Q N 1.488 121.299 119.800 0.019 0.000 2.119 39 Q HA -0.150 nan 4.340 nan 0.000 0.201 39 Q C 2.516 178.439 176.000 -0.127 0.000 0.972 39 Q CA 2.231 58.031 55.803 -0.006 0.000 0.847 39 Q CB -0.470 28.336 28.738 0.114 0.000 0.903 39 Q HN -0.598 7.617 8.270 0.064 0.094 0.433 40 L N 0.922 122.059 121.223 -0.144 0.000 2.017 40 L HA -0.325 nan 4.340 nan 0.000 0.208 40 L C 1.298 178.066 176.870 -0.171 0.000 1.073 40 L CA 3.091 57.782 54.840 -0.248 0.000 0.745 40 L CB -0.342 41.445 42.059 -0.452 0.000 0.894 40 L HN -0.246 7.919 8.230 -0.108 0.000 0.432 41 K N -0.774 119.574 120.400 -0.087 0.000 2.009 41 K HA -0.372 nan 4.320 nan 0.000 0.210 41 K C 2.428 178.991 176.600 -0.061 0.000 1.049 41 K CA 3.609 59.889 56.287 -0.012 0.000 0.929 41 K CB -0.182 32.333 32.500 0.025 0.000 0.714 41 K HN -0.254 7.951 8.250 -0.075 0.000 0.440 42 L N -1.833 119.299 121.223 -0.151 0.000 2.017 42 L HA -0.331 nan 4.340 nan 0.000 0.208 42 L C 2.291 179.025 176.870 -0.226 0.000 1.073 42 L CA 2.716 57.415 54.840 -0.235 0.000 0.745 42 L CB -0.186 41.568 42.059 -0.510 0.000 0.894 42 L HN -0.471 7.662 8.230 -0.161 0.000 0.432 43 L N -0.769 120.277 121.223 -0.296 0.000 2.012 43 L HA -0.341 nan 4.340 nan 0.000 0.210 43 L C 1.834 178.743 176.870 0.066 0.000 1.073 43 L CA 3.170 58.011 54.840 0.002 0.000 0.748 43 L CB -0.583 41.458 42.059 -0.029 0.000 0.891 43 L HN -0.093 7.917 8.230 -0.367 0.000 0.431 44 L N -2.955 118.269 121.223 0.002 0.000 2.046 44 L HA -0.435 nan 4.340 nan 0.000 0.208 44 L C 2.255 179.196 176.870 0.119 0.000 1.077 44 L CA 3.279 58.142 54.840 0.038 0.000 0.747 44 L CB -0.868 41.185 42.059 -0.010 0.000 0.896 44 L HN 0.050 8.245 8.230 -0.057 0.000 0.432 45 G N -2.205 106.657 108.800 0.103 0.000 2.404 45 G HA2 -0.360 nan 3.960 nan 0.000 0.215 45 G HA3 -0.360 nan 3.960 nan 0.000 0.215 45 G C 1.156 176.249 174.900 0.323 0.000 1.174 45 G CA 1.948 47.155 45.100 0.178 0.000 0.780 45 G HN -0.406 7.913 8.290 0.049 0.000 0.537 46 E N 2.311 122.698 120.200 0.312 0.000 2.152 46 E HA -0.258 nan 4.350 nan 0.000 0.192 46 E C 2.452 179.331 176.600 0.466 0.000 0.983 46 E CA 2.521 59.181 56.400 0.435 0.000 0.818 46 E CB -0.227 29.756 29.700 0.473 0.000 0.758 46 E HN -0.313 8.190 8.360 0.237 0.000 0.467 47 L N -0.253 121.208 121.223 0.396 0.000 2.056 47 L HA -0.306 nan 4.340 nan 0.000 0.207 47 L C 1.643 178.734 176.870 0.368 0.000 1.078 47 L CA 2.899 57.964 54.840 0.374 0.000 0.749 47 L CB -0.002 42.189 42.059 0.220 0.000 0.901 47 L HN -0.007 8.419 8.230 0.328 0.000 0.433 48 F N 0.673 120.743 119.950 0.200 0.000 2.069 48 F HA -0.457 nan 4.527 nan 0.000 0.298 48 F C 1.479 177.422 175.800 0.238 0.000 1.113 48 F CA 3.865 61.971 58.000 0.176 0.000 1.214 48 F CB 0.026 39.105 39.000 0.133 0.000 0.978 48 F HN -0.113 8.458 8.300 0.451 0.000 0.474 49 F N -0.322 119.716 119.950 0.147 0.000 2.046 49 F HA -0.435 nan 4.527 nan 0.000 0.297 49 F C 1.516 177.296 175.800 -0.033 0.000 1.123 49 F CA 3.172 61.184 58.000 0.019 0.000 1.199 49 F CB -0.107 38.960 39.000 0.112 0.000 0.972 49 F HN -0.102 8.558 8.300 0.601 0.000 0.474 50 L N -2.282 118.836 121.223 -0.174 0.000 2.079 50 L HA -0.432 nan 4.340 nan 0.000 0.210 50 L C 2.391 179.158 176.870 -0.171 0.000 1.081 50 L CA 2.649 57.274 54.840 -0.358 0.000 0.752 50 L CB -1.213 40.744 42.059 -0.170 0.000 0.896 50 L HN 0.133 8.481 8.230 0.197 0.000 0.433 51 S N -1.220 114.575 115.700 0.159 0.000 2.423 51 S HA -0.332 nan 4.470 nan 0.000 0.231 51 S C 1.837 176.526 174.600 0.148 0.000 1.014 51 S CA 4.076 62.483 58.200 0.344 0.000 0.965 51 S CB -0.436 62.967 63.200 0.338 0.000 0.785 51 S HN -0.101 8.335 8.310 0.210 0.000 0.495 52 K N 2.748 123.062 120.400 -0.143 0.000 2.025 52 K HA -0.259 nan 4.320 nan 0.000 0.207 52 K C 1.966 178.356 176.600 -0.350 0.000 1.049 52 K CA 3.191 59.320 56.287 -0.264 0.000 0.933 52 K CB -0.184 32.078 32.500 -0.397 0.000 0.714 52 K HN -0.681 7.328 8.250 -0.213 0.113 0.438 53 L N -2.048 118.921 121.223 -0.424 0.000 2.083 53 L HA -0.403 nan 4.340 nan 0.000 0.209 53 L C 1.888 178.629 176.870 -0.214 0.000 1.083 53 L CA 2.835 57.438 54.840 -0.395 0.000 0.752 53 L CB -0.572 41.179 42.059 -0.512 0.000 0.899 53 L HN -0.504 7.432 8.230 -0.490 0.000 0.433 54 Q N -0.730 118.968 119.800 -0.171 0.000 2.084 54 Q HA -0.359 nan 4.340 nan 0.000 0.202 54 Q C 2.898 178.849 176.000 -0.082 0.000 0.978 54 Q CA 3.462 59.183 55.803 -0.137 0.000 0.844 54 Q CB -0.325 28.355 28.738 -0.096 0.000 0.898 54 Q HN -0.120 7.949 8.270 -0.178 0.095 0.426 55 R N -0.879 119.655 120.500 0.056 0.000 2.091 55 R HA -0.264 nan 4.340 nan 0.000 0.238 55 R C 1.999 178.431 176.300 0.221 0.000 1.136 55 R CA 2.649 58.866 56.100 0.195 0.000 0.959 55 R CB -0.004 30.496 30.300 0.334 0.000 0.856 55 R HN -0.441 7.812 8.270 0.094 0.073 0.437 56 H N -4.631 114.417 119.070 -0.036 0.000 2.539 56 H HA 0.048 nan 4.556 nan 0.000 0.267 56 H C -0.027 175.266 175.328 -0.058 0.000 0.982 56 H CA -0.523 55.500 56.048 -0.042 0.000 1.146 56 H CB 0.276 30.011 29.762 -0.047 0.000 1.382 56 H HN -0.525 7.747 8.280 0.179 0.115 0.577 57 G N 0.120 108.942 108.800 0.037 0.000 2.160 57 G HA2 -0.357 nan 3.960 nan 0.000 0.251 57 G HA3 -0.357 nan 3.960 nan 0.000 0.251 57 G C 0.293 175.166 174.900 -0.044 0.000 1.008 57 G CA 0.911 45.996 45.100 -0.025 0.000 0.724 57 G HN 0.030 8.120 8.290 0.025 0.215 0.514 58 I N -6.168 114.367 120.570 -0.058 0.000 3.956 58 I HA 0.169 nan 4.170 nan 0.000 0.333 58 I C -0.067 175.962 176.117 -0.147 0.000 1.302 58 I CA -0.540 60.710 61.300 -0.083 0.000 1.122 58 I CB 0.477 38.443 38.000 -0.056 0.000 1.013 58 I HN 0.103 8.249 8.210 -0.054 0.032 0.405 59 L N 1.129 122.238 121.223 -0.190 0.000 2.102 59 L HA -0.055 nan 4.340 nan 0.000 0.202 59 L C -0.466 176.276 176.870 -0.214 0.000 1.076 59 L CA 1.927 56.610 54.840 -0.262 0.000 0.761 59 L CB 0.657 42.505 42.059 -0.352 0.000 0.921 59 L HN -0.508 7.568 8.230 -0.167 0.054 0.444 60 D N -2.316 117.989 120.400 -0.159 0.000 2.487 60 D HA -0.241 nan 4.640 nan 0.000 0.243 60 D C 0.985 177.220 176.300 -0.109 0.000 1.154 60 D CA 2.135 56.063 54.000 -0.121 0.000 0.876 60 D CB -0.094 40.650 40.800 -0.093 0.000 1.161 60 D HN -0.605 7.675 8.370 -0.150 0.000 0.478 61 G N 5.251 113.989 108.800 -0.103 0.000 2.176 61 G HA2 -0.480 nan 3.960 nan 0.000 0.253 61 G HA3 -0.480 nan 3.960 nan 0.000 0.253 61 G C -1.261 173.576 174.900 -0.106 0.000 0.979 61 G CA 0.188 45.233 45.100 -0.090 0.000 0.641 61 G HN 0.800 8.925 8.290 -0.103 0.103 0.530 62 A N 0.586 123.320 122.820 -0.144 0.000 2.271 62 A HA 0.568 nan 4.320 nan 0.000 0.288 62 A C -1.421 176.052 177.584 -0.185 0.000 1.094 62 A CA -0.917 51.027 52.037 -0.156 0.000 0.828 62 A CB 1.558 20.448 19.000 -0.183 0.000 1.091 62 A HN -0.348 7.640 8.150 -0.165 0.062 0.493 63 T N 1.461 115.921 114.554 -0.157 0.000 2.772 63 T HA 0.431 nan 4.350 nan 0.000 0.288 63 T C -1.029 173.565 174.700 -0.177 0.000 0.994 63 T CA -0.175 61.831 62.100 -0.157 0.000 0.951 63 T CB 0.783 69.604 68.868 -0.078 0.000 0.933 63 T HN 0.160 8.326 8.240 -0.123 0.000 0.447 64 V N 8.814 128.554 119.914 -0.291 0.000 2.389 64 V HA 0.437 nan 4.120 nan 0.000 0.264 64 V C -1.151 174.947 176.094 0.007 0.000 1.049 64 V CA -0.039 62.126 62.300 -0.225 0.000 0.932 64 V CB 0.079 31.568 31.823 -0.556 0.000 1.011 64 V HN 0.909 8.843 8.190 -0.427 0.000 0.475 65 V N 9.015 128.968 119.914 0.064 0.000 2.348 65 V HA 0.391 nan 4.120 nan 0.000 0.270 65 V C -1.613 174.616 176.094 0.224 0.000 1.037 65 V CA -1.133 61.251 62.300 0.139 0.000 0.872 65 V CB -0.160 31.715 31.823 0.087 0.000 1.002 65 V HN 0.706 8.915 8.190 0.032 0.000 0.464 66 Y N 9.724 130.130 120.300 0.177 0.000 2.356 66 Y HA 0.577 nan 4.550 nan 0.000 0.334 66 Y C -2.274 173.740 175.900 0.190 0.000 0.958 66 Y CA -2.855 55.370 58.100 0.208 0.000 1.196 66 Y CB 1.680 40.305 38.460 0.274 0.000 1.137 66 Y HN 0.475 8.990 8.280 0.391 0.000 0.485 67 I N 7.131 127.967 120.570 0.443 0.000 2.336 67 I HA 0.336 nan 4.170 nan 0.000 0.292 67 I C -0.658 175.693 176.117 0.390 0.000 0.991 67 I CA -0.392 61.116 61.300 0.346 0.000 1.227 67 I CB 1.175 39.313 38.000 0.231 0.000 1.366 67 I HN 0.655 9.042 8.210 0.295 0.000 0.466 68 G N 6.919 115.912 108.800 0.320 0.000 2.203 68 G HA2 -0.383 nan 3.960 nan 0.000 0.231 68 G HA3 -0.383 nan 3.960 nan 0.000 0.231 68 G C -0.276 174.811 174.900 0.312 0.000 1.058 68 G CA 0.331 45.597 45.100 0.277 0.000 0.781 68 G HN 0.765 9.214 8.290 0.266 0.000 0.496 69 S N -0.677 115.139 115.700 0.194 0.000 2.496 69 S HA -0.090 nan 4.470 nan 0.000 0.224 69 S C 0.322 174.871 174.600 -0.084 0.000 0.996 69 S CA 0.572 58.679 58.200 -0.154 0.000 0.927 69 S CB 0.518 63.595 63.200 -0.204 0.000 0.774 69 S HN -0.612 7.834 8.310 0.227 0.000 0.524 70 A N 2.882 125.610 122.820 -0.154 0.000 2.354 70 A HA 0.325 nan 4.320 nan 0.000 0.269 70 A C -1.386 176.157 177.584 -0.069 0.000 1.109 70 A CA -2.272 49.603 52.037 -0.268 0.000 0.800 70 A CB 0.414 19.090 19.000 -0.542 0.000 1.045 70 A HN -0.444 7.937 8.150 -0.127 -0.307 0.489 71 P HA -0.118 nan 4.420 nan 0.000 0.219 71 P C 0.169 177.485 177.300 0.027 0.000 1.150 71 P CA 0.735 63.826 63.100 -0.015 0.000 0.814 71 P CB 0.577 32.296 31.700 0.031 0.000 0.787 72 G N -3.236 105.579 108.800 0.024 0.000 2.160 72 G HA2 -0.430 nan 3.960 nan 0.000 0.251 72 G HA3 -0.430 nan 3.960 nan 0.000 0.251 72 G C 1.126 175.954 174.900 -0.119 0.000 1.008 72 G CA 0.533 45.584 45.100 -0.082 0.000 0.724 72 G HN 0.202 8.529 8.290 0.061 0.000 0.514 73 T N 3.580 118.144 114.554 0.017 0.000 2.624 73 T HA -0.380 nan 4.350 nan 0.000 0.268 73 T C 1.983 176.766 174.700 0.139 0.000 1.041 73 T CA 4.211 66.352 62.100 0.068 0.000 1.159 73 T CB -0.723 68.184 68.868 0.066 0.000 0.863 73 T HN 0.097 8.341 8.240 0.064 0.035 0.434 74 H N 0.985 120.140 119.070 0.142 0.000 2.489 74 H HA -0.212 nan 4.556 nan 0.000 0.293 74 H C 1.688 177.032 175.328 0.026 0.000 1.066 74 H CA 2.902 59.022 56.048 0.120 0.000 1.305 74 H CB -0.995 28.811 29.762 0.073 0.000 1.386 74 H HN 0.073 8.864 8.280 0.267 -0.350 0.551 75 I N 0.245 120.343 120.570 -0.787 0.000 2.493 75 I HA -0.467 nan 4.170 nan 0.000 0.254 75 I C 1.460 177.302 176.117 -0.458 0.000 1.160 75 I CA 3.044 63.975 61.300 -0.615 0.000 1.445 75 I CB -0.645 36.990 38.000 -0.607 0.000 1.086 75 I HN 0.093 7.659 8.210 -0.787 0.172 0.433 76 R N 0.224 120.547 120.500 -0.295 0.000 2.081 76 R HA -0.349 nan 4.340 nan 0.000 0.235 76 R C 1.492 177.577 176.300 -0.357 0.000 1.131 76 R CA 2.888 58.846 56.100 -0.238 0.000 0.960 76 R CB -0.989 29.345 30.300 0.057 0.000 0.856 76 R HN -0.463 7.671 8.270 -0.196 0.018 0.436 77 Y N -1.430 118.440 120.300 -0.717 0.000 2.145 77 Y HA -0.289 nan 4.550 nan 0.000 0.286 77 Y C 1.638 177.344 175.900 -0.324 0.000 1.145 77 Y CA 3.368 60.972 58.100 -0.825 0.000 1.148 77 Y CB -0.259 37.544 38.460 -1.095 0.000 0.981 77 Y HN -0.826 7.090 8.280 -0.466 0.084 0.507 78 L N -1.796 119.422 121.223 -0.009 0.000 2.012 78 L HA -0.528 nan 4.340 nan 0.000 0.210 78 L C 2.057 179.025 176.870 0.163 0.000 1.073 78 L CA 3.211 58.159 54.840 0.179 0.000 0.748 78 L CB -0.535 41.703 42.059 0.297 0.000 0.891 78 L HN -0.591 7.629 8.230 -0.018 0.000 0.431 79 R N -0.999 119.354 120.500 -0.244 0.000 2.083 79 R HA -0.451 nan 4.340 nan 0.000 0.237 79 R C 2.085 178.403 176.300 0.030 0.000 1.137 79 R CA 3.310 59.278 56.100 -0.220 0.000 0.951 79 R CB -0.669 29.194 30.300 -0.728 0.000 0.851 79 R HN 0.024 8.009 8.270 -0.476 0.000 0.434 80 D N -1.333 118.975 120.400 -0.153 0.000 2.117 80 D HA -0.241 nan 4.640 nan 0.000 0.197 80 D C 2.259 178.508 176.300 -0.086 0.000 0.987 80 D CA 3.405 57.326 54.000 -0.132 0.000 0.829 80 D CB -0.605 40.037 40.800 -0.263 0.000 0.961 80 D HN -0.150 8.060 8.370 -0.267 0.000 0.460 81 H N 1.743 120.619 119.070 -0.323 0.000 2.319 81 H HA -0.344 nan 4.556 nan 0.000 0.299 81 H C 2.446 177.601 175.328 -0.288 0.000 1.092 81 H CA 3.961 59.775 56.048 -0.390 0.000 1.302 81 H CB 0.201 29.622 29.762 -0.569 0.000 1.373 81 H HN -0.097 8.035 8.280 -0.247 0.000 0.497 82 F N -2.870 117.156 119.950 0.127 0.000 2.293 82 F HA -0.302 nan 4.527 nan 0.000 0.297 82 F C 1.561 177.406 175.800 0.075 0.000 1.089 82 F CA 3.318 61.376 58.000 0.096 0.000 1.377 82 F CB -0.321 38.829 39.000 0.249 0.000 1.051 82 F HN -0.539 7.908 8.300 0.244 0.000 0.511 83 Y N 0.511 120.909 120.300 0.164 0.000 2.181 83 Y HA -0.570 nan 4.550 nan 0.000 0.288 83 Y C 2.167 178.070 175.900 0.006 0.000 1.146 83 Y CA 4.290 62.447 58.100 0.095 0.000 1.164 83 Y CB 0.001 38.506 38.460 0.076 0.000 0.982 83 Y HN 0.110 8.648 8.280 0.429 0.000 0.515 84 N N -0.762 117.991 118.700 0.089 0.000 2.459 84 N HA -0.217 nan 4.740 nan 0.000 0.181 84 N C 0.804 176.245 175.510 -0.116 0.000 1.046 84 N CA 2.257 55.294 53.050 -0.023 0.000 0.904 84 N CB 0.016 38.499 38.487 -0.007 0.000 0.964 84 N HN 0.009 8.468 8.380 0.131 0.000 0.444 85 L N -2.690 118.445 121.223 -0.148 0.000 2.558 85 L HA 0.036 nan 4.340 nan 0.000 0.225 85 L C 0.588 177.402 176.870 -0.094 0.000 1.128 85 L CA 0.447 55.207 54.840 -0.135 0.000 0.868 85 L CB 0.080 42.043 42.059 -0.159 0.000 1.006 85 L HN -0.691 7.289 8.230 -0.135 0.169 0.454 86 G N -2.434 106.297 108.800 -0.115 0.000 2.175 86 G HA2 -0.365 nan 3.960 nan 0.000 0.244 86 G HA3 -0.365 nan 3.960 nan 0.000 0.244 86 G C -0.267 174.583 174.900 -0.084 0.000 0.982 86 G CA -0.025 44.999 45.100 -0.127 0.000 0.641 86 G HN -0.653 7.384 8.290 -0.135 0.172 0.527 87 V N 1.564 121.467 119.914 -0.019 0.000 2.555 87 V HA -0.081 nan 4.120 nan 0.000 0.286 87 V C 0.163 176.262 176.094 0.007 0.000 1.044 87 V CA 0.488 62.794 62.300 0.010 0.000 1.026 87 V CB 0.167 32.050 31.823 0.100 0.000 0.981 87 V HN -0.505 7.638 8.190 0.010 0.054 0.480 88 I N 7.514 128.068 120.570 -0.026 0.000 2.304 88 I HA 0.231 nan 4.170 nan 0.000 0.291 88 I C -1.295 174.803 176.117 -0.032 0.000 1.018 88 I CA -1.416 59.875 61.300 -0.015 0.000 1.260 88 I CB -1.014 36.965 38.000 -0.034 0.000 1.390 88 I HN 0.048 8.520 8.210 -0.045 -0.289 0.475 89 I N 6.398 126.971 120.570 0.006 0.000 2.722 89 I HA 0.366 nan 4.170 nan 0.000 0.295 89 I C -1.660 174.420 176.117 -0.061 0.000 1.161 89 I CA -1.415 59.812 61.300 -0.121 0.000 1.032 89 I CB 4.005 41.849 38.000 -0.260 0.000 1.244 89 I HN 0.178 8.447 8.210 0.099 0.000 0.421 90 K N 3.459 123.768 120.400 -0.151 0.000 2.221 90 K HA 0.488 nan 4.320 nan 0.000 0.258 90 K C -1.643 174.882 176.600 -0.125 0.000 0.944 90 K CA -1.340 54.935 56.287 -0.020 0.000 0.823 90 K CB 2.246 34.743 32.500 -0.005 0.000 1.113 90 K HN 0.133 8.250 8.250 -0.222 0.000 0.431 91 W N 1.752 123.073 121.300 0.035 0.000 2.573 91 W HA 0.578 nan 4.660 nan 0.000 0.326 91 W C -1.225 175.308 176.519 0.023 0.000 1.049 91 W CA -1.357 56.013 57.345 0.041 0.000 1.220 91 W CB 2.801 32.282 29.460 0.034 0.000 1.373 91 W HN 0.897 9.312 8.180 0.392 0.000 0.507 92 M N 3.754 123.506 119.600 0.253 0.000 2.035 92 M HA 0.658 nan 4.480 nan 0.000 0.286 92 M C -2.395 174.016 176.300 0.184 0.000 0.907 92 M CA -0.535 54.862 55.300 0.163 0.000 0.935 92 M CB 2.218 34.888 32.600 0.117 0.000 1.557 92 M HN 0.896 9.347 8.290 0.268 0.000 0.426 93 L N 6.432 127.709 121.223 0.090 0.000 2.265 93 L HA 0.696 nan 4.340 nan 0.000 0.289 93 L C -1.596 175.335 176.870 0.102 0.000 1.033 93 L CA -0.737 54.136 54.840 0.055 0.000 0.814 93 L CB 0.581 42.501 42.059 -0.232 0.000 1.203 93 L HN 1.081 9.324 8.230 0.022 0.000 0.423 94 I N 3.207 123.909 120.570 0.220 0.000 2.436 94 I HA 0.617 nan 4.170 nan 0.000 0.289 94 I C -2.119 174.091 176.117 0.155 0.000 1.010 94 I CA -0.801 60.617 61.300 0.196 0.000 1.098 94 I CB 1.709 39.844 38.000 0.225 0.000 1.266 94 I HN 0.854 9.222 8.210 0.263 0.000 0.434 95 D N 7.397 127.805 120.400 0.013 0.000 2.663 95 D HA 0.113 nan 4.640 nan 0.000 0.233 95 D C -0.372 175.660 176.300 -0.447 0.000 1.240 95 D CA -0.191 53.716 54.000 -0.156 0.000 0.774 95 D CB 4.425 45.100 40.800 -0.208 0.000 1.443 95 D HN 0.078 8.449 8.370 0.001 0.000 0.441 96 G N 0.333 108.611 108.800 -0.871 0.000 2.511 96 G HA2 -0.057 nan 3.960 nan 0.000 0.217 96 G HA3 -0.057 nan 3.960 nan 0.000 0.217 96 G C -0.288 174.207 174.900 -0.676 0.000 1.133 96 G CA 0.286 44.558 45.100 -1.381 0.000 0.792 96 G HN 0.386 8.225 8.290 -0.752 0.000 0.539 97 R N -1.633 118.612 120.500 -0.426 0.000 2.546 97 R HA 0.040 nan 4.340 nan 0.000 0.266 97 R C -0.802 175.283 176.300 -0.357 0.000 1.086 97 R CA -0.814 55.158 56.100 -0.214 0.000 1.160 97 R CB 1.238 31.477 30.300 -0.102 0.000 1.138 97 R HN -0.414 7.927 8.270 -0.412 -0.318 0.567 98 H N -0.588 118.367 119.070 -0.193 0.000 2.511 98 H HA 0.130 nan 4.556 nan 0.000 0.346 98 H C -0.593 174.609 175.328 -0.210 0.000 1.128 98 H CA 0.097 56.047 56.048 -0.163 0.000 1.342 98 H CB 0.718 30.441 29.762 -0.065 0.000 1.470 98 H HN 0.125 8.468 8.280 0.105 0.000 0.546 99 H N 1.576 120.633 119.070 -0.022 0.000 2.508 99 H HA 0.088 nan 4.556 nan 0.000 0.358 99 H C -0.637 174.691 175.328 -0.000 0.000 1.212 99 H CA 0.086 56.114 56.048 -0.034 0.000 1.356 99 H CB 1.086 30.802 29.762 -0.078 0.000 1.525 99 H HN -0.056 8.264 8.280 0.067 0.000 0.578 100 D N 0.846 121.316 120.400 0.116 0.000 2.450 100 D HA 0.063 nan 4.640 nan 0.000 0.247 100 D C -0.181 176.144 176.300 0.042 0.000 1.162 100 D CA -1.434 52.598 54.000 0.053 0.000 0.879 100 D CB 0.609 41.424 40.800 0.025 0.000 1.163 100 D HN -0.048 8.398 8.370 0.127 0.000 0.472 101 P HA -0.140 nan 4.420 nan 0.000 0.222 101 P C 1.071 178.365 177.300 -0.010 0.000 1.142 101 P CA 1.687 64.795 63.100 0.013 0.000 0.788 101 P CB -0.141 31.563 31.700 0.006 0.000 0.767 102 I N -6.015 114.545 120.570 -0.016 0.000 2.916 102 I HA -0.319 nan 4.170 nan 0.000 0.267 102 I C 0.633 176.727 176.117 -0.039 0.000 1.263 102 I CA 2.738 64.025 61.300 -0.023 0.000 1.471 102 I CB -0.707 37.287 38.000 -0.010 0.000 1.089 102 I HN -0.451 7.966 8.210 -0.012 -0.215 0.468 103 L N -1.600 119.591 121.223 -0.053 0.000 2.509 103 L HA -0.140 nan 4.340 nan 0.000 0.222 103 L C -0.007 176.807 176.870 -0.094 0.000 1.123 103 L CA 0.233 55.011 54.840 -0.104 0.000 0.856 103 L CB -0.559 41.415 42.059 -0.142 0.000 0.985 103 L HN -0.135 8.019 8.230 -0.032 0.057 0.456 104 N N -0.577 118.089 118.700 -0.057 0.000 2.399 104 N HA -0.224 nan 4.740 nan 0.000 0.250 104 N C 0.056 175.538 175.510 -0.047 0.000 1.272 104 N CA 1.100 54.124 53.050 -0.042 0.000 0.928 104 N CB 0.393 38.869 38.487 -0.018 0.000 1.158 104 N HN -0.703 7.484 8.380 -0.040 0.169 0.463 105 G N -2.681 106.098 108.800 -0.035 0.000 2.179 105 G HA2 -0.301 nan 3.960 nan 0.000 0.257 105 G HA3 -0.301 nan 3.960 nan 0.000 0.257 105 G C -0.829 174.044 174.900 -0.044 0.000 1.010 105 G CA 0.427 45.508 45.100 -0.032 0.000 0.736 105 G HN 0.214 8.488 8.290 -0.027 0.000 0.513 106 L N -0.956 120.235 121.223 -0.054 0.000 2.305 106 L HA 0.191 nan 4.340 nan 0.000 0.284 106 L C 0.997 177.856 176.870 -0.019 0.000 1.013 106 L CA -1.461 53.339 54.840 -0.065 0.000 0.819 106 L CB 0.413 42.405 42.059 -0.111 0.000 1.227 106 L HN -0.488 7.671 8.230 -0.054 0.038 0.417 107 R N 4.182 124.685 120.500 0.005 0.000 2.152 107 R HA -0.290 nan 4.340 nan 0.000 0.232 107 R C -0.052 176.286 176.300 0.064 0.000 1.117 107 R CA 2.485 58.605 56.100 0.035 0.000 0.981 107 R CB -0.345 29.982 30.300 0.046 0.000 0.870 107 R HN 0.700 8.968 8.270 -0.003 0.000 0.451 108 D N -5.309 115.144 120.400 0.089 0.000 2.340 108 D HA -0.014 nan 4.640 nan 0.000 0.220 108 D C -1.576 174.848 176.300 0.206 0.000 1.039 108 D CA 0.097 54.195 54.000 0.163 0.000 0.866 108 D CB -0.156 40.794 40.800 0.251 0.000 0.913 108 D HN -0.243 8.127 8.370 0.061 0.037 0.523 109 V N -2.631 117.347 119.914 0.107 0.000 2.483 109 V HA 0.564 nan 4.120 nan 0.000 0.297 109 V C -1.448 174.665 176.094 0.031 0.000 1.027 109 V CA -1.668 60.689 62.300 0.095 0.000 0.855 109 V CB 1.624 33.432 31.823 -0.025 0.000 0.995 109 V HN -0.641 7.411 8.190 0.052 0.170 0.424 110 T N 10.689 125.273 114.554 0.051 0.000 2.771 110 T HA 0.463 nan 4.350 nan 0.000 0.281 110 T C -1.420 173.259 174.700 -0.035 0.000 0.982 110 T CA -0.627 61.483 62.100 0.016 0.000 0.978 110 T CB 0.886 69.781 68.868 0.046 0.000 0.930 110 T HN 0.704 9.008 8.240 0.107 0.000 0.447 111 L N 5.585 126.761 121.223 -0.080 0.000 2.295 111 L HA 0.854 nan 4.340 nan 0.000 0.285 111 L C -0.863 175.983 176.870 -0.041 0.000 1.035 111 L CA -0.805 53.939 54.840 -0.160 0.000 0.806 111 L CB 1.117 43.049 42.059 -0.212 0.000 1.214 111 L HN 0.322 8.520 8.230 -0.053 0.000 0.426 112 V N 4.501 124.419 119.914 0.007 0.000 2.531 112 V HA 0.265 nan 4.120 nan 0.000 0.301 112 V C -0.875 175.204 176.094 -0.027 0.000 1.034 112 V CA -0.883 61.430 62.300 0.021 0.000 0.865 112 V CB 3.113 34.989 31.823 0.089 0.000 0.995 112 V HN 0.916 9.118 8.190 0.019 0.000 0.424 113 T N 9.542 124.024 114.554 -0.119 0.000 3.016 113 T HA 0.426 nan 4.350 nan 0.000 0.335 113 T C -1.301 173.230 174.700 -0.281 0.000 1.176 113 T CA -0.033 61.915 62.100 -0.253 0.000 0.987 113 T CB -1.103 67.580 68.868 -0.308 0.000 1.073 113 T HN 0.310 8.494 8.240 -0.093 0.000 0.547 114 R N 3.663 123.951 120.500 -0.353 0.000 2.604 114 R HA 0.178 nan 4.340 nan 0.000 0.261 114 R C -1.897 174.172 176.300 -0.386 0.000 1.080 114 R CA -1.324 54.535 56.100 -0.401 0.000 0.917 114 R CB 4.036 34.012 30.300 -0.541 0.000 1.252 114 R HN -0.176 7.797 8.270 -0.332 0.097 0.456 115 F N 1.739 121.596 119.950 -0.154 0.000 2.411 115 F HA 0.061 nan 4.527 nan 0.000 0.355 115 F C -0.022 175.720 175.800 -0.096 0.000 1.117 115 F CA -0.784 57.166 58.000 -0.084 0.000 1.139 115 F CB 0.690 39.656 39.000 -0.057 0.000 1.120 115 F HN 0.043 8.276 8.300 -0.110 0.000 0.493 116 V N 1.595 121.616 119.914 0.179 0.000 2.775 116 V HA 0.118 nan 4.120 nan 0.000 0.299 116 V C -1.110 175.089 176.094 0.176 0.000 1.062 116 V CA -0.819 61.603 62.300 0.204 0.000 1.063 116 V CB 0.569 32.574 31.823 0.303 0.000 0.994 116 V HN 0.261 8.589 8.190 0.230 0.000 0.483 117 D N 2.429 122.942 120.400 0.189 0.000 2.592 117 D HA 0.041 nan 4.640 nan 0.000 0.263 117 D C -0.089 176.289 176.300 0.130 0.000 1.132 117 D CA -1.678 52.396 54.000 0.124 0.000 0.996 117 D CB 2.028 42.882 40.800 0.090 0.000 1.442 117 D HN -0.634 7.901 8.370 0.275 0.000 0.486 118 E N -0.592 119.655 120.200 0.080 0.000 2.130 118 E HA -0.418 nan 4.350 nan 0.000 0.196 118 E C 1.754 178.391 176.600 0.060 0.000 0.998 118 E CA 3.868 60.303 56.400 0.058 0.000 0.806 118 E CB 0.105 29.825 29.700 0.033 0.000 0.738 118 E HN 0.248 8.645 8.360 0.062 0.000 0.459 119 E N -1.387 118.859 120.200 0.077 0.000 2.077 119 E HA -0.280 nan 4.350 nan 0.000 0.193 119 E C 1.962 178.624 176.600 0.103 0.000 0.989 119 E CA 2.757 59.202 56.400 0.075 0.000 0.800 119 E CB -0.457 29.290 29.700 0.080 0.000 0.746 119 E HN 0.055 8.501 8.360 0.079 -0.039 0.452 120 Y N 0.536 120.852 120.300 0.026 0.000 2.200 120 Y HA -0.301 nan 4.550 nan 0.000 0.290 120 Y C 1.729 177.646 175.900 0.028 0.000 1.137 120 Y CA 2.911 61.029 58.100 0.030 0.000 1.163 120 Y CB 0.121 38.607 38.460 0.042 0.000 0.988 120 Y HN -0.191 8.529 8.280 0.249 -0.290 0.518 121 L N -1.990 119.217 121.223 -0.027 0.000 2.079 121 L HA -0.538 nan 4.340 nan 0.000 0.210 121 L C 2.318 179.111 176.870 -0.129 0.000 1.081 121 L CA 3.509 58.292 54.840 -0.095 0.000 0.752 121 L CB -0.624 41.436 42.059 0.001 0.000 0.896 121 L HN -0.129 8.168 8.230 0.112 0.000 0.433 122 R N -2.097 118.354 120.500 -0.081 0.000 2.073 122 R HA -0.400 nan 4.340 nan 0.000 0.234 122 R C 2.398 178.636 176.300 -0.103 0.000 1.134 122 R CA 3.623 59.679 56.100 -0.072 0.000 0.952 122 R CB -0.435 29.843 30.300 -0.037 0.000 0.850 122 R HN -0.435 7.802 8.270 -0.039 0.010 0.433 123 S N -0.267 115.355 115.700 -0.131 0.000 2.382 123 S HA -0.225 nan 4.470 nan 0.000 0.228 123 S C 2.488 176.974 174.600 -0.190 0.000 1.027 123 S CA 3.170 61.289 58.200 -0.135 0.000 0.991 123 S CB 0.016 63.161 63.200 -0.092 0.000 0.823 123 S HN -0.513 7.651 8.310 -0.121 0.073 0.469 124 I N -1.139 119.231 120.570 -0.334 0.000 2.439 124 I HA -0.242 nan 4.170 nan 0.000 0.251 124 I C 1.309 177.347 176.117 -0.133 0.000 1.139 124 I CA 2.831 63.969 61.300 -0.270 0.000 1.438 124 I CB -0.233 37.544 38.000 -0.372 0.000 1.085 124 I HN 0.011 7.940 8.210 -0.467 0.000 0.427 125 K N 1.033 121.362 120.400 -0.118 0.000 2.057 125 K HA -0.345 nan 4.320 nan 0.000 0.207 125 K C 2.191 178.774 176.600 -0.030 0.000 1.049 125 K CA 2.754 59.006 56.287 -0.059 0.000 0.931 125 K CB -0.612 31.852 32.500 -0.060 0.000 0.714 125 K HN -0.133 8.026 8.250 -0.151 0.000 0.440 126 K N -2.573 117.795 120.400 -0.054 0.000 2.057 126 K HA -0.386 nan 4.320 nan 0.000 0.207 126 K C 1.900 178.506 176.600 0.009 0.000 1.049 126 K CA 3.065 59.326 56.287 -0.043 0.000 0.931 126 K CB 0.005 32.472 32.500 -0.055 0.000 0.714 126 K HN -0.337 7.866 8.250 -0.077 0.000 0.440 127 Q N -2.861 116.934 119.800 -0.009 0.000 2.137 127 Q HA -0.156 nan 4.340 nan 0.000 0.198 127 Q C 2.011 178.026 176.000 0.025 0.000 0.960 127 Q CA 2.020 57.828 55.803 0.009 0.000 0.847 127 Q CB 0.143 28.874 28.738 -0.011 0.000 0.915 127 Q HN -0.599 7.565 8.270 -0.043 0.080 0.448 128 L N -2.436 118.797 121.223 0.016 0.000 2.291 128 L HA -0.111 nan 4.340 nan 0.000 0.214 128 L C 0.252 177.141 176.870 0.033 0.000 1.120 128 L CA 0.246 55.093 54.840 0.013 0.000 0.799 128 L CB -0.657 41.400 42.059 -0.004 0.000 0.925 128 L HN 0.078 8.201 8.230 -0.003 0.105 0.446 129 H N 3.863 122.913 119.070 -0.034 0.000 3.094 129 H HA -0.064 nan 4.556 nan 0.000 0.320 129 H C -1.571 173.743 175.328 -0.024 0.000 1.000 129 H CA 0.541 56.572 56.048 -0.030 0.000 1.413 129 H CB 0.693 30.438 29.762 -0.029 0.000 1.405 129 H HN -0.722 7.607 8.280 0.150 0.041 0.586 130 P HA 0.301 nan 4.420 nan 0.000 0.240 130 P C -1.638 175.543 177.300 -0.198 0.000 1.854 130 P CA -0.528 62.256 63.100 -0.526 0.000 1.081 130 P CB 0.192 31.509 31.700 -0.639 0.000 1.646 131 S N 2.409 118.040 115.700 -0.115 0.000 2.584 131 S HA -0.028 nan 4.470 nan 0.000 0.273 131 S C -0.641 173.925 174.600 -0.057 0.000 1.311 131 S CA 0.554 58.707 58.200 -0.078 0.000 1.034 131 S CB 0.859 64.022 63.200 -0.062 0.000 0.939 131 S HN 0.016 8.099 8.310 -0.093 0.171 0.513 132 K N 2.267 122.632 120.400 -0.058 0.000 2.322 132 K HA 0.044 nan 4.320 nan 0.000 0.283 132 K C -1.253 175.317 176.600 -0.050 0.000 1.042 132 K CA -0.278 55.982 56.287 -0.046 0.000 0.958 132 K CB 0.524 32.994 32.500 -0.049 0.000 0.984 132 K HN 0.247 8.457 8.250 -0.067 0.000 0.473 133 I N 3.164 123.715 120.570 -0.031 0.000 2.441 133 I HA 0.600 nan 4.170 nan 0.000 0.295 133 I C -1.250 174.863 176.117 -0.008 0.000 0.994 133 I CA -1.053 60.229 61.300 -0.029 0.000 1.144 133 I CB 2.424 40.414 38.000 -0.017 0.000 1.314 133 I HN 0.427 8.625 8.210 -0.020 0.000 0.445 134 I N 5.775 126.333 120.570 -0.020 0.000 2.382 134 I HA 0.453 nan 4.170 nan 0.000 0.286 134 I C -1.944 174.212 176.117 0.064 0.000 1.002 134 I CA -1.245 60.072 61.300 0.029 0.000 1.135 134 I CB 1.942 39.908 38.000 -0.056 0.000 1.288 134 I HN 0.498 8.676 8.210 -0.052 0.000 0.448 135 L N 8.390 129.680 121.223 0.112 0.000 2.295 135 L HA 0.785 nan 4.340 nan 0.000 0.285 135 L C -2.308 174.593 176.870 0.051 0.000 1.035 135 L CA -0.994 53.893 54.840 0.078 0.000 0.806 135 L CB 2.567 44.662 42.059 0.061 0.000 1.214 135 L HN 0.320 8.645 8.230 0.158 0.000 0.426 136 I N 6.751 127.306 120.570 -0.025 0.000 2.466 136 I HA 0.503 nan 4.170 nan 0.000 0.289 136 I C -2.384 173.588 176.117 -0.241 0.000 1.026 136 I CA -1.238 59.934 61.300 -0.213 0.000 1.078 136 I CB 2.677 40.409 38.000 -0.446 0.000 1.249 136 I HN 0.894 9.112 8.210 0.013 0.000 0.429 137 S N 5.929 121.537 115.700 -0.153 0.000 2.502 137 S HA 0.450 nan 4.470 nan 0.000 0.304 137 S C -2.005 172.614 174.600 0.031 0.000 1.097 137 S CA -1.092 57.100 58.200 -0.012 0.000 1.045 137 S CB 2.315 65.548 63.200 0.055 0.000 1.019 137 S HN 0.542 8.764 8.310 -0.147 0.000 0.481 138 D N 7.601 128.091 120.400 0.150 0.000 2.692 138 D HA 0.253 nan 4.640 nan 0.000 0.290 138 D C -0.346 176.066 176.300 0.188 0.000 1.455 138 D CA -1.255 52.862 54.000 0.195 0.000 0.796 138 D CB 1.262 42.254 40.800 0.319 0.000 1.131 138 D HN 0.211 8.712 8.370 0.217 0.000 0.467 139 V N -3.278 116.731 119.914 0.158 0.000 2.872 139 V HA 0.164 nan 4.120 nan 0.000 0.307 139 V C -0.862 175.275 176.094 0.072 0.000 1.072 139 V CA 0.440 62.815 62.300 0.126 0.000 1.148 139 V CB 0.122 32.010 31.823 0.107 0.000 0.954 139 V HN -0.796 7.484 8.190 0.149 0.000 0.490 140 R N 3.014 123.546 120.500 0.054 0.000 2.564 140 R HA 0.380 nan 4.340 nan 0.000 0.284 140 R C -0.677 175.611 176.300 -0.021 0.000 1.031 140 R CA -0.569 55.535 56.100 0.008 0.000 0.904 140 R CB 1.473 31.790 30.300 0.029 0.000 1.199 140 R HN 0.186 8.503 8.270 0.079 0.000 0.443 149 S N -0.336 115.312 115.700 -0.086 0.000 2.624 149 S HA 0.118 nan 4.470 nan 0.000 0.263 149 S C 1.419 175.931 174.600 -0.146 0.000 1.287 149 S CA -0.837 57.310 58.200 -0.087 0.000 0.990 149 S CB 1.598 64.751 63.200 -0.079 0.000 0.950 149 S HN -0.010 8.501 8.310 -0.089 -0.254 0.561 150 T N 2.798 117.264 114.554 -0.146 0.000 2.867 150 T HA -0.161 nan 4.350 nan 0.000 0.268 150 T C 1.871 176.421 174.700 -0.249 0.000 1.057 150 T CA 4.952 66.924 62.100 -0.213 0.000 1.136 150 T CB -0.456 68.295 68.868 -0.195 0.000 0.874 150 T HN 0.675 8.854 8.240 -0.103 0.000 0.466 151 A N 1.541 124.245 122.820 -0.193 0.000 1.902 151 A HA -0.188 nan 4.320 nan 0.000 0.217 151 A C 2.253 179.710 177.584 -0.211 0.000 1.181 151 A CA 3.051 54.975 52.037 -0.188 0.000 0.623 151 A CB -0.733 18.188 19.000 -0.133 0.000 0.818 151 A HN 0.202 8.251 8.150 -0.152 0.010 0.443 152 D N -0.457 119.824 120.400 -0.198 0.000 2.097 152 D HA -0.257 nan 4.640 nan 0.000 0.195 152 D C 2.419 178.532 176.300 -0.312 0.000 0.989 152 D CA 3.268 57.141 54.000 -0.212 0.000 0.827 152 D CB -0.324 40.372 40.800 -0.173 0.000 0.966 152 D HN -0.395 7.792 8.370 -0.171 0.081 0.456 153 L N -0.820 120.175 121.223 -0.380 0.000 1.989 153 L HA -0.409 nan 4.340 nan 0.000 0.211 153 L C 2.123 178.518 176.870 -0.793 0.000 1.071 153 L CA 3.168 57.628 54.840 -0.633 0.000 0.749 153 L CB -0.227 41.535 42.059 -0.496 0.000 0.890 153 L HN -0.194 7.850 8.230 -0.309 0.000 0.431 154 L N -2.470 118.427 121.223 -0.542 0.000 2.043 154 L HA -0.521 nan 4.340 nan 0.000 0.212 154 L C 2.602 179.285 176.870 -0.312 0.000 1.075 154 L CA 3.393 57.949 54.840 -0.474 0.000 0.752 154 L CB -0.808 41.000 42.059 -0.418 0.000 0.891 154 L HN 0.212 8.169 8.230 -0.455 0.000 0.432 155 S N -1.270 114.265 115.700 -0.274 0.000 2.368 155 S HA -0.353 nan 4.470 nan 0.000 0.225 155 S C 2.375 176.868 174.600 -0.178 0.000 1.030 155 S CA 3.639 61.729 58.200 -0.184 0.000 0.999 155 S CB -0.558 62.543 63.200 -0.164 0.000 0.844 155 S HN -0.276 7.854 8.310 -0.291 0.005 0.459 156 N N 2.119 120.646 118.700 -0.289 0.000 2.106 156 N HA -0.297 nan 4.740 nan 0.000 0.188 156 N C 2.599 178.034 175.510 -0.125 0.000 1.029 156 N CA 3.397 56.299 53.050 -0.247 0.000 0.848 156 N CB 0.113 38.368 38.487 -0.386 0.000 1.007 156 N HN -0.437 7.625 8.380 -0.385 0.087 0.423 157 Y N -0.877 119.388 120.300 -0.059 0.000 2.293 157 Y HA -0.313 nan 4.550 nan 0.000 0.291 157 Y C 1.843 177.738 175.900 -0.009 0.000 1.137 157 Y CA 1.440 59.526 58.100 -0.022 0.000 1.202 157 Y CB -1.056 37.374 38.460 -0.050 0.000 0.990 157 Y HN 0.262 8.176 8.280 -0.610 0.000 0.537 158 A N -0.278 122.592 122.820 0.084 0.000 1.873 158 A HA -0.287 nan 4.320 nan 0.000 0.215 158 A C 1.812 179.426 177.584 0.051 0.000 1.186 158 A CA 2.961 55.034 52.037 0.060 0.000 0.616 158 A CB -0.873 18.132 19.000 0.008 0.000 0.823 158 A HN 0.192 8.242 8.150 -0.005 0.097 0.442 159 L N -1.607 119.634 121.223 0.030 0.000 2.046 159 L HA -0.381 nan 4.340 nan 0.000 0.208 159 L C 2.024 178.930 176.870 0.061 0.000 1.077 159 L CA 2.840 57.702 54.840 0.037 0.000 0.747 159 L CB -0.332 41.740 42.059 0.022 0.000 0.896 159 L HN -0.154 8.077 8.230 0.001 0.000 0.432 160 Q N -1.842 118.011 119.800 0.088 0.000 2.124 160 Q HA -0.421 nan 4.340 nan 0.000 0.202 160 Q C 2.600 178.643 176.000 0.072 0.000 0.977 160 Q CA 3.433 59.294 55.803 0.098 0.000 0.850 160 Q CB -0.418 28.410 28.738 0.150 0.000 0.901 160 Q HN 0.257 8.514 8.270 0.099 0.073 0.429 161 N N 0.097 118.842 118.700 0.075 0.000 2.270 161 N HA -0.174 nan 4.740 nan 0.000 0.181 161 N C 2.300 177.823 175.510 0.022 0.000 1.016 161 N CA 2.792 55.872 53.050 0.050 0.000 0.870 161 N CB -0.254 38.273 38.487 0.067 0.000 0.979 161 N HN -0.427 7.922 8.380 0.096 0.088 0.431 162 V N 1.687 121.617 119.914 0.027 0.000 2.626 162 V HA -0.359 nan 4.120 nan 0.000 0.252 162 V C 1.740 177.838 176.094 0.007 0.000 1.067 162 V CA 4.295 66.603 62.300 0.013 0.000 1.081 162 V CB -0.724 31.111 31.823 0.021 0.000 0.686 162 V HN -0.202 8.012 8.190 0.040 0.000 0.468 163 M N -0.333 119.279 119.600 0.020 0.000 2.086 163 M HA -0.468 nan 4.480 nan 0.000 0.261 163 M C 2.076 178.364 176.300 -0.020 0.000 1.067 163 M CA 4.824 60.135 55.300 0.017 0.000 1.116 163 M CB -0.073 32.552 32.600 0.042 0.000 1.348 163 M HN -0.408 7.783 8.290 0.034 0.119 0.407 164 I N -0.832 119.715 120.570 -0.038 0.000 2.202 164 I HA -0.553 nan 4.170 nan 0.000 0.242 164 I C 2.055 178.088 176.117 -0.139 0.000 1.091 164 I CA 4.139 65.367 61.300 -0.119 0.000 1.368 164 I CB -0.387 37.533 38.000 -0.132 0.000 1.058 164 I HN -0.482 7.721 8.210 -0.012 0.000 0.410 165 S N 0.767 116.416 115.700 -0.086 0.000 2.368 165 S HA -0.308 nan 4.470 nan 0.000 0.225 165 S C 1.580 176.140 174.600 -0.066 0.000 1.030 165 S CA 3.333 61.487 58.200 -0.076 0.000 0.999 165 S CB 0.021 63.194 63.200 -0.046 0.000 0.844 165 S HN 0.003 8.279 8.310 -0.056 0.000 0.459 166 I N 0.217 120.756 120.570 -0.050 0.000 2.400 166 I HA -0.199 nan 4.170 nan 0.000 0.248 166 I C 0.858 176.944 176.117 -0.052 0.000 1.109 166 I CA 2.142 63.416 61.300 -0.045 0.000 1.425 166 I CB 0.487 38.468 38.000 -0.031 0.000 1.094 166 I HN -0.260 7.925 8.210 -0.041 0.000 0.425 167 L N -3.310 117.881 121.223 -0.054 0.000 2.240 167 L HA -0.100 nan 4.340 nan 0.000 0.211 167 L C -0.172 176.659 176.870 -0.066 0.000 1.106 167 L CA -0.143 54.667 54.840 -0.051 0.000 0.793 167 L CB 0.150 42.187 42.059 -0.036 0.000 0.927 167 L HN -0.141 8.059 8.230 -0.051 0.000 0.446 168 N N -1.307 117.329 118.700 -0.107 0.000 2.671 168 N HA -0.302 nan 4.740 nan 0.000 0.261 168 N C -2.198 173.240 175.510 -0.120 0.000 1.053 168 N CA -0.360 52.606 53.050 -0.140 0.000 0.732 168 N CB -0.313 38.122 38.487 -0.086 0.000 0.887 168 N HN -0.237 7.973 8.380 -0.116 0.100 0.546 169 P HA 0.209 nan 4.420 nan 0.000 0.276 169 P C -0.580 176.752 177.300 0.054 0.000 1.244 169 P CA -0.587 62.490 63.100 -0.037 0.000 0.801 169 P CB 0.614 32.317 31.700 0.005 0.000 1.006 170 V N -7.489 112.495 119.914 0.116 0.000 3.129 170 V HA 0.126 nan 4.120 nan 0.000 0.259 170 V C -0.935 175.334 176.094 0.291 0.000 1.116 170 V CA 0.273 62.677 62.300 0.173 0.000 1.127 170 V CB 0.125 31.988 31.823 0.067 0.000 0.742 170 V HN 0.740 8.870 8.190 0.067 0.100 0.474 171 A N -3.050 119.970 122.820 0.334 0.000 2.601 171 A HA 0.685 nan 4.320 nan 0.000 0.291 171 A C -2.833 175.015 177.584 0.440 0.000 1.075 171 A CA 0.182 52.433 52.037 0.356 0.000 0.671 171 A CB 2.337 21.466 19.000 0.215 0.000 1.277 171 A HN -0.774 7.498 8.150 0.264 0.037 0.417 172 S N -1.691 114.245 115.700 0.394 0.000 2.550 172 S HA 0.681 nan 4.470 nan 0.000 0.270 172 S C -1.940 172.491 174.600 -0.281 0.000 1.145 172 S CA -0.364 57.942 58.200 0.176 0.000 0.852 172 S CB 3.423 66.760 63.200 0.230 0.000 1.119 172 S HN 0.801 9.288 8.310 0.295 0.000 0.465 173 S N 2.034 117.464 115.700 -0.451 0.000 2.659 173 S HA 0.700 nan 4.470 nan 0.000 0.312 173 S C -2.155 172.301 174.600 -0.239 0.000 1.114 173 S CA -1.141 56.693 58.200 -0.610 0.000 1.063 173 S CB 0.907 63.572 63.200 -0.893 0.000 0.996 173 S HN 0.617 8.787 8.310 -0.234 0.000 0.478 174 L N 5.308 126.455 121.223 -0.127 0.000 2.362 174 L HA 0.544 nan 4.340 nan 0.000 0.271 174 L C -1.453 175.462 176.870 0.075 0.000 1.002 174 L CA -1.518 53.317 54.840 -0.009 0.000 0.818 174 L CB 3.652 45.720 42.059 0.016 0.000 1.298 174 L HN 0.857 8.893 8.230 -0.141 0.108 0.420 175 K N 2.853 123.334 120.400 0.134 0.000 2.412 175 K HA -0.068 nan 4.320 nan 0.000 0.281 175 K C -1.242 175.569 176.600 0.352 0.000 1.027 175 K CA 1.116 57.522 56.287 0.199 0.000 0.989 175 K CB 0.797 33.412 32.500 0.192 0.000 0.935 175 K HN -0.000 8.438 8.250 0.119 -0.117 0.475 176 W N 8.118 129.434 121.300 0.027 0.000 2.802 176 W HA 0.049 nan 4.660 nan 0.000 0.331 176 W C -3.132 173.331 176.519 -0.093 0.000 1.021 176 W CA -1.143 56.151 57.345 -0.085 0.000 1.259 176 W CB 3.044 32.403 29.460 -0.169 0.000 1.323 176 W HN 0.219 8.541 8.180 0.237 0.000 0.432 177 R N 8.249 128.462 120.500 -0.479 0.000 2.518 177 R HA 0.368 nan 4.340 nan 0.000 0.296 177 R C -2.058 173.655 176.300 -0.977 0.000 1.080 177 R CA -1.034 54.606 56.100 -0.766 0.000 0.922 177 R CB 3.468 33.589 30.300 -0.298 0.000 1.184 177 R HN 0.511 8.824 8.270 0.071 0.000 0.445 178 C N 7.361 125.779 119.300 -1.469 0.000 2.648 178 C HA 0.138 nan 4.460 nan 0.000 0.419 178 C C -1.444 173.295 174.990 -0.419 0.000 1.352 178 C CA -2.148 56.324 59.018 -0.910 0.000 1.816 178 C CB -0.848 26.304 27.740 -0.981 0.000 2.598 178 C HN 0.715 7.941 8.230 -1.673 0.000 0.598 179 P HA -0.068 nan 4.420 nan 0.000 0.266 179 P C -1.858 175.397 177.300 -0.075 0.000 1.193 179 P CA 0.350 63.338 63.100 -0.187 0.000 0.770 179 P CB 0.529 32.235 31.700 0.010 0.000 0.836 180 F N 0.991 121.004 119.950 0.103 0.000 2.443 180 F HA 0.064 nan 4.527 nan 0.000 0.353 180 F C 0.977 176.883 175.800 0.176 0.000 1.101 180 F CA -2.296 55.741 58.000 0.063 0.000 1.226 180 F CB -1.027 37.941 39.000 -0.054 0.000 1.140 180 F HN 0.259 8.224 8.300 -0.558 0.000 0.557 181 P HA -0.314 nan 4.420 nan 0.000 0.216 181 P C 0.566 178.011 177.300 0.241 0.000 1.154 181 P CA 2.730 65.967 63.100 0.229 0.000 0.865 181 P CB -0.313 31.436 31.700 0.082 0.000 0.789 182 A N -3.936 119.001 122.820 0.194 0.000 2.125 182 A HA -0.141 nan 4.320 nan 0.000 0.219 182 A C 1.227 178.916 177.584 0.176 0.000 1.156 182 A CA 1.958 54.087 52.037 0.153 0.000 0.671 182 A CB -0.654 18.408 19.000 0.104 0.000 0.794 182 A HN 0.245 8.494 8.150 0.181 0.010 0.459 183 Q N -3.774 116.162 119.800 0.226 0.000 2.165 183 Q HA 0.099 nan 4.340 nan 0.000 0.245 183 Q C -1.015 175.092 176.000 0.178 0.000 0.841 183 Q CA -1.275 54.629 55.803 0.168 0.000 1.078 183 Q CB 1.027 29.849 28.738 0.139 0.000 1.169 183 Q HN -0.270 7.988 8.270 0.282 0.181 0.475 184 W N 0.900 122.237 121.300 0.063 0.000 2.170 184 W HA -0.172 nan 4.660 nan 0.000 0.342 184 W C -1.156 175.398 176.519 0.059 0.000 1.294 184 W CA 1.694 59.081 57.345 0.070 0.000 1.246 184 W CB 0.730 30.238 29.460 0.080 0.000 1.156 184 W HN -0.317 7.961 8.180 0.413 0.150 0.572 185 I N 2.306 122.508 120.570 -0.612 0.000 3.623 185 I HA -0.021 nan 4.170 nan 0.000 0.253 185 I C -0.879 175.037 176.117 -0.334 0.000 1.144 185 I CA 0.441 61.533 61.300 -0.347 0.000 1.461 185 I CB 0.932 38.751 38.000 -0.302 0.000 1.575 185 I HN 0.006 7.437 8.210 -1.300 0.000 0.445 186 K N -2.428 117.635 120.400 -0.562 0.000 2.607 186 K HA 0.167 nan 4.320 nan 0.000 0.287 186 K C -2.317 174.276 176.600 -0.013 0.000 0.996 186 K CA -1.131 55.084 56.287 -0.120 0.000 0.876 186 K CB 2.655 35.147 32.500 -0.014 0.000 1.496 186 K HN -0.703 7.013 8.250 -0.890 0.000 0.415 187 D N -0.054 120.554 120.400 0.347 0.000 2.368 187 D HA 0.382 nan 4.640 nan 0.000 0.240 187 D C -1.567 174.941 176.300 0.348 0.000 1.169 187 D CA 0.496 54.748 54.000 0.421 0.000 0.906 187 D CB 0.487 41.447 40.800 0.267 0.000 1.187 187 D HN 0.155 8.719 8.370 0.324 0.000 0.435 188 F N -3.610 116.390 119.950 0.083 0.000 2.745 188 F HA 0.276 nan 4.527 nan 0.000 0.316 188 F C -2.636 173.140 175.800 -0.040 0.000 1.155 188 F CA -1.597 56.458 58.000 0.090 0.000 0.937 188 F CB 1.987 41.032 39.000 0.076 0.000 1.361 188 F HN -0.241 7.916 8.300 -0.238 0.000 0.472 189 Y N -1.682 118.688 120.300 0.116 0.000 2.446 189 Y HA 0.772 nan 4.550 nan 0.000 0.338 189 Y C -1.073 174.809 175.900 -0.030 0.000 1.055 189 Y CA -0.668 57.411 58.100 -0.036 0.000 1.101 189 Y CB 2.616 41.079 38.460 0.005 0.000 1.221 189 Y HN -0.140 8.489 8.280 0.581 0.000 0.460 190 I N -3.214 117.309 120.570 -0.078 0.000 2.934 190 I HA 0.707 nan 4.170 nan 0.000 0.306 190 I C -2.740 173.306 176.117 -0.118 0.000 1.110 190 I CA -4.065 57.109 61.300 -0.211 0.000 1.019 190 I CB 2.903 40.485 38.000 -0.697 0.000 1.227 190 I HN 0.614 8.743 8.210 -0.135 0.000 0.434 191 P HA 0.016 nan 4.420 nan 0.000 0.271 191 P C -1.808 175.475 177.300 -0.028 0.000 1.218 191 P CA -0.249 62.859 63.100 0.013 0.000 0.780 191 P CB 0.450 32.191 31.700 0.068 0.000 0.901 192 H N 4.531 123.578 119.070 -0.038 0.000 2.652 192 H HA -0.112 nan 4.556 nan 0.000 0.349 192 H C -1.115 174.168 175.328 -0.076 0.000 1.099 192 H CA 1.128 57.142 56.048 -0.056 0.000 1.417 192 H CB 1.237 30.983 29.762 -0.025 0.000 1.457 192 H HN 0.259 8.655 8.280 0.193 0.000 0.568 193 G N 2.260 110.665 108.800 -0.657 0.000 2.342 193 G HA2 0.034 nan 3.960 nan 0.000 0.297 193 G HA3 0.034 nan 3.960 nan 0.000 0.297 193 G C -2.903 171.800 174.900 -0.327 0.000 1.313 193 G CA -0.226 44.613 45.100 -0.436 0.000 0.830 193 G HN -0.172 7.690 8.290 -0.713 0.000 0.506 194 N N 0.168 118.780 118.700 -0.147 0.000 2.499 194 N HA 0.204 nan 4.740 nan 0.000 0.281 194 N C -0.308 175.318 175.510 0.193 0.000 1.098 194 N CA 0.039 53.073 53.050 -0.027 0.000 0.979 194 N CB 1.156 39.596 38.487 -0.079 0.000 1.121 194 N HN 0.109 8.422 8.380 -0.112 0.000 0.466 195 K N 4.031 124.629 120.400 0.330 0.000 2.231 195 K HA 0.146 nan 4.320 nan 0.000 0.255 195 K C -1.158 175.731 176.600 0.483 0.000 1.108 195 K CA -1.870 54.656 56.287 0.398 0.000 0.997 195 K CB -1.015 31.754 32.500 0.448 0.000 1.549 195 K HN -0.026 8.586 8.250 0.304 -0.180 0.419 196 M N 5.245 125.075 119.600 0.384 0.000 2.217 196 M HA 0.023 nan 4.480 nan 0.000 0.352 196 M C -1.827 174.537 176.300 0.107 0.000 1.376 196 M CA 0.477 55.875 55.300 0.164 0.000 1.107 196 M CB 0.832 33.550 32.600 0.196 0.000 1.723 196 M HN 0.183 8.677 8.290 0.339 0.000 0.461 197 L N 6.426 127.678 121.223 0.048 0.000 2.395 197 L HA 0.111 nan 4.340 nan 0.000 0.269 197 L C -1.359 175.564 176.870 0.089 0.000 1.133 197 L CA -0.471 54.453 54.840 0.139 0.000 0.812 197 L CB 0.328 42.505 42.059 0.197 0.000 1.125 197 L HN 0.099 8.276 8.230 -0.089 0.000 0.452 198 Q N 1.925 121.767 119.800 0.070 0.000 2.425 198 Q HA 0.393 nan 4.340 nan 0.000 0.254 198 Q C -2.138 173.805 176.000 -0.095 0.000 1.032 198 Q CA -3.202 52.577 55.803 -0.041 0.000 0.798 198 Q CB 0.654 29.395 28.738 0.005 0.000 1.210 198 Q HN 0.406 8.741 8.270 0.108 0.000 0.491 199 P HA -0.019 nan 4.420 nan 0.000 0.272 199 P C -0.779 176.416 177.300 -0.174 0.000 1.223 199 P CA -0.004 62.880 63.100 -0.361 0.000 0.784 199 P CB 0.325 31.664 31.700 -0.602 0.000 0.923 200 F N -4.367 115.522 119.950 -0.100 0.000 2.884 200 F HA -0.528 nan 4.527 nan 0.000 0.294 200 F C -0.554 175.212 175.800 -0.057 0.000 0.723 200 F CA 1.117 59.065 58.000 -0.088 0.000 1.294 200 F CB -2.280 36.645 39.000 -0.124 0.000 1.551 200 F HN -0.018 8.195 8.300 -0.664 -0.312 0.363 201 A N -1.091 121.747 122.820 0.030 0.000 2.327 201 A HA 0.181 nan 4.320 nan 0.000 0.255 201 A C -2.117 175.482 177.584 0.024 0.000 1.099 201 A CA -1.077 50.980 52.037 0.034 0.000 0.801 201 A CB -0.034 18.980 19.000 0.023 0.000 1.062 201 A HN -0.659 7.413 8.150 -0.033 0.058 0.496 202 P HA -0.089 nan 4.420 nan 0.000 0.268 202 P C 0.657 177.947 177.300 -0.016 0.000 1.208 202 P CA 0.392 63.514 63.100 0.037 0.000 0.777 202 P CB 0.060 31.802 31.700 0.069 0.000 0.875 203 S N 3.459 119.125 115.700 -0.055 0.000 2.389 203 S HA -0.452 nan 4.470 nan 0.000 0.231 203 S C 0.385 174.664 174.600 -0.536 0.000 1.052 203 S CA 3.367 61.410 58.200 -0.263 0.000 1.053 203 S CB 0.172 63.247 63.200 -0.208 0.000 0.886 203 S HN 0.343 8.533 8.310 -0.004 0.117 0.456 204 Y N -4.094 116.251 120.300 0.074 0.000 2.696 204 Y HA 0.138 nan 4.550 nan 0.000 0.260 204 Y C -1.016 174.966 175.900 0.136 0.000 1.165 204 Y CA -1.586 56.585 58.100 0.119 0.000 1.189 204 Y CB 0.075 38.642 38.460 0.179 0.000 1.180 204 Y HN -0.584 7.758 8.280 0.122 0.011 0.538 205 S N 1.942 117.735 115.700 0.155 0.000 2.562 205 S HA -0.071 nan 4.470 nan 0.000 0.281 205 S C 0.157 174.841 174.600 0.141 0.000 1.333 205 S CA -0.088 58.200 58.200 0.147 0.000 1.052 205 S CB 0.888 64.143 63.200 0.092 0.000 0.884 205 S HN -0.501 7.687 8.310 0.073 0.166 0.506 206 A N 5.661 128.569 122.820 0.147 0.000 2.423 206 A HA 0.209 nan 4.320 nan 0.000 0.246 206 A C -0.733 176.827 177.584 -0.041 0.000 1.278 206 A CA -0.600 51.500 52.037 0.106 0.000 0.903 206 A CB 0.277 19.384 19.000 0.177 0.000 0.997 206 A HN 0.253 8.507 8.150 0.173 0.000 0.510 207 E N 0.376 120.562 120.200 -0.024 0.000 2.354 207 E HA 0.055 nan 4.350 nan 0.000 0.269 207 E C -0.827 175.756 176.600 -0.027 0.000 1.036 207 E CA 0.300 56.657 56.400 -0.072 0.000 0.876 207 E CB 1.138 30.834 29.700 -0.005 0.000 1.009 207 E HN -0.788 7.509 8.360 0.034 0.083 0.416 208 M N 0.714 120.292 119.600 -0.036 0.000 2.948 208 M HA 0.683 nan 4.480 nan 0.000 0.278 208 M C -1.973 174.402 176.300 0.124 0.000 1.293 208 M CA -1.225 54.115 55.300 0.066 0.000 0.777 208 M CB 4.242 36.909 32.600 0.111 0.000 1.713 208 M HN 0.721 8.950 8.290 -0.101 0.000 0.444 209 R N -3.051 117.538 120.500 0.148 0.000 2.480 209 R HA 0.725 nan 4.340 nan 0.000 0.306 209 R C -1.860 174.519 176.300 0.132 0.000 0.958 209 R CA -2.356 53.818 56.100 0.123 0.000 0.861 209 R CB 1.629 31.964 30.300 0.059 0.000 1.171 209 R HN 0.410 8.772 8.270 0.153 0.000 0.445 210 L N 5.042 126.317 121.223 0.086 0.000 2.283 210 L HA 0.437 nan 4.340 nan 0.000 0.287 210 L C -1.913 174.904 176.870 -0.088 0.000 1.073 210 L CA -0.973 53.870 54.840 0.006 0.000 0.822 210 L CB 1.066 43.064 42.059 -0.103 0.000 1.186 210 L HN 0.585 8.869 8.230 0.090 0.000 0.436 211 L N 8.155 129.343 121.223 -0.058 0.000 2.280 211 L HA 0.506 nan 4.340 nan 0.000 0.287 211 L C -1.338 175.483 176.870 -0.082 0.000 1.023 211 L CA -0.936 53.837 54.840 -0.113 0.000 0.819 211 L CB 0.204 42.303 42.059 0.067 0.000 1.212 211 L HN 1.007 9.252 8.230 0.025 0.000 0.420 212 S N 4.107 119.737 115.700 -0.117 0.000 2.542 212 S HA 0.470 nan 4.470 nan 0.000 0.293 212 S C -1.799 172.604 174.600 -0.328 0.000 1.089 212 S CA -1.015 57.023 58.200 -0.271 0.000 0.961 212 S CB 2.972 65.919 63.200 -0.421 0.000 1.062 212 S HN 0.675 8.918 8.310 -0.111 0.000 0.483 213 I N 2.444 122.775 120.570 -0.398 0.000 2.436 213 I HA 0.350 nan 4.170 nan 0.000 0.289 213 I C -1.085 174.800 176.117 -0.387 0.000 1.010 213 I CA -0.680 60.466 61.300 -0.256 0.000 1.098 213 I CB 2.500 40.467 38.000 -0.054 0.000 1.266 213 I HN 0.297 8.292 8.210 -0.357 0.000 0.434 214 Y N 8.009 128.345 120.300 0.060 0.000 2.326 214 Y HA 0.162 nan 4.550 nan 0.000 0.337 214 Y C -0.314 175.609 175.900 0.038 0.000 1.023 214 Y CA -0.341 57.787 58.100 0.047 0.000 1.143 214 Y CB 0.483 38.965 38.460 0.036 0.000 1.183 214 Y HN 0.015 8.249 8.280 0.113 0.114 0.485 215 T N 5.347 119.993 114.554 0.154 0.000 2.918 215 T HA 0.303 nan 4.350 nan 0.000 0.286 215 T C -0.195 174.560 174.700 0.091 0.000 1.026 215 T CA -0.917 61.241 62.100 0.096 0.000 1.031 215 T CB 2.133 71.036 68.868 0.058 0.000 1.046 215 T HN 0.408 8.739 8.240 0.152 0.000 0.479 216 G N 2.646 111.482 108.800 0.061 0.000 2.581 216 G HA2 -0.354 nan 3.960 nan 0.000 0.291 216 G HA3 -0.354 nan 3.960 nan 0.000 0.291 216 G C -0.923 174.007 174.900 0.050 0.000 1.277 216 G CA 0.939 46.067 45.100 0.046 0.000 0.959 216 G HN 0.065 8.387 8.290 0.053 0.000 0.554 217 E N 1.155 121.377 120.200 0.036 0.000 2.558 217 E HA 0.006 nan 4.350 nan 0.000 0.205 217 E C -0.579 176.038 176.600 0.028 0.000 1.006 217 E CA -0.539 55.876 56.400 0.024 0.000 0.961 217 E CB 0.289 29.994 29.700 0.009 0.000 1.044 217 E HN 0.288 8.666 8.360 0.030 0.000 0.465 218 N N 1.603 120.335 118.700 0.052 0.000 2.515 218 N HA 0.009 nan 4.740 nan 0.000 0.279 218 N C -1.237 174.336 175.510 0.104 0.000 1.164 218 N CA 0.442 53.527 53.050 0.059 0.000 0.982 218 N CB 0.816 39.335 38.487 0.054 0.000 1.170 218 N HN -0.687 7.653 8.380 0.063 0.078 0.474 219 M N 1.530 121.181 119.600 0.085 0.000 2.098 219 M HA 0.023 nan 4.480 nan 0.000 0.265 219 M C -1.528 174.831 176.300 0.099 0.000 0.940 219 M CA -0.160 55.215 55.300 0.125 0.000 1.007 219 M CB 1.436 34.061 32.600 0.042 0.000 1.823 219 M HN -0.047 8.273 8.290 0.051 0.000 0.453 220 R N 7.459 128.034 120.500 0.125 0.000 2.254 220 R HA 0.256 nan 4.340 nan 0.000 0.318 220 R C -1.673 174.699 176.300 0.119 0.000 1.031 220 R CA -0.527 55.620 56.100 0.078 0.000 0.905 220 R CB 0.876 31.185 30.300 0.015 0.000 1.050 220 R HN 0.207 8.582 8.270 0.177 0.000 0.456 221 L N 3.160 124.447 121.223 0.107 0.000 2.304 221 L HA 0.750 nan 4.340 nan 0.000 0.268 221 L C -0.648 176.341 176.870 0.199 0.000 1.010 221 L CA -1.347 53.590 54.840 0.161 0.000 0.813 221 L CB 3.061 45.227 42.059 0.180 0.000 1.315 221 L HN 0.258 8.534 8.230 0.077 0.000 0.445 222 T N -2.141 112.516 114.554 0.172 0.000 2.921 222 T HA 0.349 nan 4.350 nan 0.000 0.297 222 T C -1.316 173.229 174.700 -0.258 0.000 1.013 222 T CA -1.305 60.817 62.100 0.038 0.000 0.990 222 T CB 2.548 71.421 68.868 0.008 0.000 1.023 222 T HN 0.605 8.922 8.240 0.129 0.000 0.447 223 R N 4.304 124.478 120.500 -0.544 0.000 2.543 223 R HA 0.536 nan 4.340 nan 0.000 0.277 223 R C -1.141 174.832 176.300 -0.545 0.000 1.074 223 R CA 0.597 56.059 56.100 -1.062 0.000 1.076 223 R CB 0.928 30.715 30.300 -0.854 0.000 0.993 223 R HN 0.300 8.410 8.270 -0.266 0.000 0.459 224 V N 7.293 126.861 119.914 -0.576 0.000 2.487 224 V HA 0.462 nan 4.120 nan 0.000 0.298 224 V C -1.791 174.238 176.094 -0.109 0.000 1.028 224 V CA -2.195 59.902 62.300 -0.338 0.000 0.860 224 V CB 3.187 34.716 31.823 -0.490 0.000 0.991 224 V HN 0.694 8.440 8.190 -0.740 0.000 0.427 225 T N 4.000 118.496 114.554 -0.097 0.000 2.949 225 T HA 0.621 nan 4.350 nan 0.000 0.287 225 T C -0.084 174.188 174.700 -0.714 0.000 1.034 225 T CA -1.767 60.223 62.100 -0.182 0.000 1.018 225 T CB 3.032 71.803 68.868 -0.163 0.000 1.135 225 T HN 0.309 8.822 8.240 -0.108 -0.338 0.532 226 K N 0.967 120.662 120.400 -1.174 0.000 2.147 226 K HA -0.371 nan 4.320 nan 0.000 0.205 226 K C 1.622 177.837 176.600 -0.641 0.000 1.049 226 K CA 3.955 59.326 56.287 -1.527 0.000 0.936 226 K CB -0.145 31.560 32.500 -1.325 0.000 0.722 226 K HN 0.588 8.363 8.250 -0.792 0.000 0.446 227 S N -3.219 112.246 115.700 -0.392 0.000 2.428 227 S HA -0.194 nan 4.470 nan 0.000 0.230 227 S C 1.867 176.374 174.600 -0.154 0.000 1.014 227 S CA 3.018 61.091 58.200 -0.212 0.000 0.957 227 S CB -0.786 62.326 63.200 -0.147 0.000 0.784 227 S HN 0.005 8.077 8.310 -0.376 0.012 0.499 228 D N 3.208 123.511 120.400 -0.161 0.000 2.117 228 D HA -0.230 nan 4.640 nan 0.000 0.198 228 D C 1.761 178.101 176.300 0.068 0.000 0.982 228 D CA 2.972 56.938 54.000 -0.056 0.000 0.828 228 D CB -0.325 40.483 40.800 0.014 0.000 0.967 228 D HN -0.640 7.466 8.370 -0.230 0.126 0.464 229 A N -0.149 122.675 122.820 0.006 0.000 1.940 229 A HA -0.265 nan 4.320 nan 0.000 0.219 229 A C 2.365 180.021 177.584 0.121 0.000 1.176 229 A CA 3.239 55.348 52.037 0.120 0.000 0.631 229 A CB -0.589 18.391 19.000 -0.032 0.000 0.814 229 A HN 0.074 8.022 8.150 -0.219 0.070 0.446 230 V N -1.022 118.898 119.914 0.011 0.000 2.427 230 V HA -0.483 nan 4.120 nan 0.000 0.248 230 V C 1.727 177.866 176.094 0.075 0.000 1.051 230 V CA 4.551 66.872 62.300 0.035 0.000 1.048 230 V CB -0.995 30.816 31.823 -0.020 0.000 0.666 230 V HN -0.203 7.836 8.190 -0.084 0.102 0.456 231 N N 0.058 118.788 118.700 0.050 0.000 2.106 231 N HA -0.347 nan 4.740 nan 0.000 0.188 231 N C 1.709 177.329 175.510 0.184 0.000 1.029 231 N CA 3.787 56.873 53.050 0.059 0.000 0.848 231 N CB 0.399 38.872 38.487 -0.022 0.000 1.007 231 N HN -0.695 7.606 8.380 0.010 0.085 0.423 232 Y N -0.583 119.817 120.300 0.168 0.000 2.128 232 Y HA -0.448 nan 4.550 nan 0.000 0.284 232 Y C 2.156 178.169 175.900 0.188 0.000 1.154 232 Y CA 3.979 62.156 58.100 0.129 0.000 1.149 232 Y CB -0.275 38.114 38.460 -0.117 0.000 0.976 232 Y HN 0.295 8.674 8.280 0.164 0.000 0.505 233 E N -1.295 119.098 120.200 0.321 0.000 2.058 233 E HA -0.438 nan 4.350 nan 0.000 0.194 233 E C 2.609 179.374 176.600 0.276 0.000 0.997 233 E CA 3.375 59.922 56.400 0.244 0.000 0.801 233 E CB -0.273 29.515 29.700 0.148 0.000 0.746 233 E HN -0.308 8.231 8.360 0.299 0.000 0.450 234 K N -1.861 118.684 120.400 0.242 0.000 2.116 234 K HA -0.213 nan 4.320 nan 0.000 0.203 234 K C 2.948 179.712 176.600 0.273 0.000 1.052 234 K CA 2.907 59.343 56.287 0.247 0.000 0.952 234 K CB 0.055 32.642 32.500 0.144 0.000 0.729 234 K HN -0.527 7.845 8.250 0.204 0.000 0.446 235 K N 0.334 120.881 120.400 0.245 0.000 2.025 235 K HA -0.216 nan 4.320 nan 0.000 0.207 235 K C 2.453 179.217 176.600 0.272 0.000 1.049 235 K CA 2.512 58.910 56.287 0.185 0.000 0.933 235 K CB -0.230 32.311 32.500 0.068 0.000 0.714 235 K HN 0.093 8.498 8.250 0.259 0.000 0.438 236 M N -1.690 118.134 119.600 0.374 0.000 2.175 236 M HA -0.231 nan 4.480 nan 0.000 0.264 236 M C 2.296 178.762 176.300 0.278 0.000 1.063 236 M CA 1.780 57.270 55.300 0.316 0.000 1.119 236 M CB -1.072 31.723 32.600 0.326 0.000 1.377 236 M HN 0.076 8.630 8.290 0.440 0.000 0.415 237 Y N 0.634 121.081 120.300 0.245 0.000 2.242 237 Y HA -0.425 nan 4.550 nan 0.000 0.291 237 Y C 1.586 177.615 175.900 0.215 0.000 1.137 237 Y CA 4.268 62.529 58.100 0.269 0.000 1.181 237 Y CB -0.174 38.463 38.460 0.295 0.000 0.989 237 Y HN -0.288 8.273 8.280 0.469 0.000 0.527 238 Y N 0.421 120.751 120.300 0.050 0.000 2.163 238 Y HA -0.441 nan 4.550 nan 0.000 0.288 238 Y C 1.406 177.246 175.900 -0.100 0.000 1.136 238 Y CA 3.062 61.133 58.100 -0.049 0.000 1.147 238 Y CB -0.191 38.266 38.460 -0.006 0.000 0.987 238 Y HN -0.400 8.111 8.280 0.384 0.000 0.509 239 L N -0.810 120.229 121.223 -0.306 0.000 2.012 239 L HA -0.529 nan 4.340 nan 0.000 0.210 239 L C 1.526 178.176 176.870 -0.366 0.000 1.073 239 L CA 3.593 58.209 54.840 -0.373 0.000 0.748 239 L CB -0.295 41.706 42.059 -0.096 0.000 0.891 239 L HN -0.006 8.232 8.230 0.013 0.000 0.431 240 N N -0.969 117.575 118.700 -0.260 0.000 2.135 240 N HA -0.248 nan 4.740 nan 0.000 0.186 240 N C 1.827 177.096 175.510 -0.402 0.000 1.027 240 N CA 2.783 55.636 53.050 -0.328 0.000 0.849 240 N CB -0.464 37.870 38.487 -0.254 0.000 1.002 240 N HN -0.114 8.175 8.380 -0.152 0.000 0.425 241 K N -0.526 119.645 120.400 -0.382 0.000 2.062 241 K HA -0.125 nan 4.320 nan 0.000 0.205 241 K C 1.348 177.794 176.600 -0.257 0.000 1.051 241 K CA 1.922 58.037 56.287 -0.287 0.000 0.941 241 K CB 0.439 32.625 32.500 -0.523 0.000 0.719 241 K HN -0.157 7.713 8.250 -0.456 0.106 0.440 242 I N -3.887 116.472 120.570 -0.352 0.000 2.726 242 I HA -0.036 nan 4.170 nan 0.000 0.243 242 I C 2.234 178.111 176.117 -0.399 0.000 1.082 242 I CA 0.814 61.918 61.300 -0.326 0.000 1.447 242 I CB 0.347 38.164 38.000 -0.305 0.000 1.250 242 I HN -0.284 7.655 8.210 -0.450 0.000 0.453 243 V N 1.279 120.830 119.914 -0.605 0.000 2.255 243 V HA -0.426 nan 4.120 nan 0.000 0.247 243 V C 2.384 178.029 176.094 -0.749 0.000 1.051 243 V CA 4.556 66.442 62.300 -0.691 0.000 1.018 243 V CB -0.870 30.483 31.823 -0.784 0.000 0.641 243 V HN -0.656 7.062 8.190 -0.786 0.000 0.445 244 R N -3.640 116.500 120.500 -0.601 0.000 2.241 244 R HA -0.300 nan 4.340 nan 0.000 0.224 244 R C 1.505 177.705 176.300 -0.166 0.000 1.101 244 R CA 2.804 58.699 56.100 -0.341 0.000 0.995 244 R CB -0.390 29.773 30.300 -0.228 0.000 0.870 244 R HN 0.208 8.155 8.270 -0.538 0.000 0.463 245 N N -3.440 115.141 118.700 -0.199 0.000 2.314 245 N HA 0.009 nan 4.740 nan 0.000 0.200 245 N C -0.435 175.030 175.510 -0.075 0.000 1.135 245 N CA 0.106 53.091 53.050 -0.108 0.000 0.835 245 N CB 0.130 38.552 38.487 -0.108 0.000 0.989 245 N HN -0.743 7.417 8.380 -0.276 0.055 0.478 246 K N -0.232 120.117 120.400 -0.084 0.000 2.118 246 K HA 0.251 nan 4.320 nan 0.000 0.267 246 K C -1.493 175.114 176.600 0.013 0.000 0.991 246 K CA -1.826 54.429 56.287 -0.053 0.000 0.916 246 K CB 1.387 33.826 32.500 -0.101 0.000 1.041 246 K HN -0.475 7.616 8.250 -0.129 0.082 0.455 247 V N 2.515 122.424 119.914 -0.008 0.000 2.311 247 V HA 0.364 nan 4.120 nan 0.000 0.275 247 V C -0.726 175.343 176.094 -0.042 0.000 1.022 247 V CA -0.798 61.506 62.300 0.007 0.000 0.830 247 V CB 0.608 32.436 31.823 0.009 0.000 1.012 247 V HN 0.337 8.510 8.190 -0.028 0.000 0.452 248 V N 8.470 128.335 119.914 -0.082 0.000 2.229 248 V HA 0.170 nan 4.120 nan 0.000 0.245 248 V C 1.332 177.378 176.094 -0.080 0.000 1.243 248 V CA 0.072 62.242 62.300 -0.216 0.000 1.176 248 V CB -2.456 28.981 31.823 -0.642 0.000 1.323 248 V HN 0.448 8.617 8.190 -0.035 0.000 0.499 249 V N 3.362 123.241 119.914 -0.058 0.000 2.867 249 V HA -0.269 nan 4.120 nan 0.000 0.260 249 V C 0.177 176.264 176.094 -0.012 0.000 1.099 249 V CA 2.875 65.162 62.300 -0.022 0.000 1.122 249 V CB -0.733 31.075 31.823 -0.026 0.000 0.708 249 V HN 0.018 8.164 8.190 -0.075 0.000 0.490 250 N N -2.372 116.311 118.700 -0.028 0.000 2.336 250 N HA -0.103 nan 4.740 nan 0.000 0.189 250 N C -0.523 175.030 175.510 0.072 0.000 1.113 250 N CA 0.318 53.369 53.050 0.002 0.000 0.858 250 N CB 0.739 39.216 38.487 -0.015 0.000 0.970 250 N HN -0.351 7.932 8.380 -0.075 0.052 0.471 251 F N 2.885 122.760 119.950 -0.124 0.000 2.375 251 F HA 0.037 nan 4.527 nan 0.000 0.362 251 F C -1.667 174.134 175.800 0.002 0.000 1.129 251 F CA -1.513 56.441 58.000 -0.076 0.000 1.154 251 F CB 0.678 39.592 39.000 -0.143 0.000 1.205 251 F HN -0.313 7.871 8.300 0.113 0.184 0.513 252 D N 9.584 129.892 120.400 -0.154 0.000 2.422 252 D HA -0.026 nan 4.640 nan 0.000 0.227 252 D C -2.010 174.080 176.300 -0.349 0.000 1.190 252 D CA -0.331 53.555 54.000 -0.191 0.000 0.905 252 D CB -0.146 40.606 40.800 -0.080 0.000 1.034 252 D HN 0.164 8.513 8.370 -0.035 0.000 0.507 253 Y N 4.552 124.492 120.300 -0.600 0.000 2.604 253 Y HA 0.202 nan 4.550 nan 0.000 0.331 253 Y C -1.996 173.703 175.900 -0.335 0.000 1.158 253 Y CA -1.811 55.929 58.100 -0.600 0.000 1.056 253 Y CB 1.898 39.586 38.460 -1.287 0.000 1.330 253 Y HN -0.745 7.357 8.280 -0.297 0.000 0.457 254 P HA -0.174 nan 4.420 nan 0.000 0.218 254 P C -1.910 175.238 177.300 -0.255 0.000 1.146 254 P CA 1.308 64.163 63.100 -0.407 0.000 0.813 254 P CB 0.451 31.844 31.700 -0.513 0.000 0.778 255 N N -3.102 115.514 118.700 -0.139 0.000 2.410 255 N HA 0.098 nan 4.740 nan 0.000 0.287 255 N C -0.988 174.630 175.510 0.180 0.000 1.044 255 N CA -0.527 52.447 53.050 -0.126 0.000 0.881 255 N CB 1.170 39.278 38.487 -0.632 0.000 1.405 255 N HN -0.237 8.101 8.380 -0.017 0.032 0.490 256 Q N 1.832 121.722 119.800 0.150 0.000 2.319 256 Q HA -0.007 nan 4.340 nan 0.000 0.202 256 Q C -0.833 175.328 176.000 0.269 0.000 0.896 256 Q CA 0.310 56.297 55.803 0.307 0.000 0.942 256 Q CB 0.720 29.552 28.738 0.157 0.000 1.083 256 Q HN 0.436 8.731 8.270 0.042 0.000 0.510 257 E N 0.136 120.482 120.200 0.244 0.000 2.437 257 E HA -0.209 nan 4.350 nan 0.000 0.263 257 E C 0.424 177.190 176.600 0.277 0.000 1.030 257 E CA 1.351 57.903 56.400 0.253 0.000 0.934 257 E CB 0.068 29.962 29.700 0.324 0.000 0.943 257 E HN -0.323 8.098 8.360 0.178 0.045 0.444 258 Y N 5.855 126.192 120.300 0.061 0.000 2.069 258 Y HA -0.559 nan 4.550 nan 0.000 0.278 258 Y C 1.365 177.290 175.900 0.041 0.000 1.175 258 Y CA 4.685 62.794 58.100 0.015 0.000 1.134 258 Y CB 0.225 38.636 38.460 -0.080 0.000 0.965 258 Y HN 0.285 8.708 8.280 0.238 0.000 0.498 259 D N -2.052 118.340 120.400 -0.013 0.000 2.190 259 D HA -0.372 nan 4.640 nan 0.000 0.200 259 D C 2.459 178.539 176.300 -0.367 0.000 0.992 259 D CA 3.486 57.249 54.000 -0.395 0.000 0.854 259 D CB -0.676 39.566 40.800 -0.930 0.000 0.936 259 D HN 0.386 8.820 8.370 0.106 0.000 0.462 260 Y N -0.773 119.549 120.300 0.037 0.000 2.286 260 Y HA -0.300 nan 4.550 nan 0.000 0.293 260 Y C 1.899 177.879 175.900 0.134 0.000 1.124 260 Y CA 3.300 61.560 58.100 0.267 0.000 1.178 260 Y CB 0.039 38.766 38.460 0.444 0.000 1.010 260 Y HN -0.629 7.838 8.280 0.351 0.024 0.536 261 F N 1.015 120.853 119.950 -0.186 0.000 2.102 261 F HA -0.469 nan 4.527 nan 0.000 0.298 261 F C 1.327 176.851 175.800 -0.460 0.000 1.105 261 F CA 3.117 60.591 58.000 -0.877 0.000 1.239 261 F CB -0.027 38.361 39.000 -1.019 0.000 0.991 261 F HN -0.416 7.906 8.300 0.177 0.084 0.474 262 H N -0.145 118.528 119.070 -0.661 0.000 2.321 262 H HA -0.446 nan 4.556 nan 0.000 0.300 262 H C 2.309 177.458 175.328 -0.299 0.000 1.087 262 H CA 2.691 58.356 56.048 -0.639 0.000 1.319 262 H CB 0.638 30.024 29.762 -0.625 0.000 1.379 262 H HN 0.253 8.284 8.280 -0.414 0.000 0.501 263 M N -0.602 118.925 119.600 -0.122 0.000 2.108 263 M HA -0.541 nan 4.480 nan 0.000 0.261 263 M C 1.290 177.607 176.300 0.028 0.000 1.066 263 M CA 3.760 59.038 55.300 -0.037 0.000 1.107 263 M CB -0.138 32.555 32.600 0.155 0.000 1.356 263 M HN -0.161 7.942 8.290 -0.124 0.112 0.406 264 Y N 0.301 120.555 120.300 -0.078 0.000 2.114 264 Y HA -0.539 nan 4.550 nan 0.000 0.282 264 Y C 1.588 177.408 175.900 -0.133 0.000 1.165 264 Y CA 4.383 62.420 58.100 -0.106 0.000 1.148 264 Y CB -0.095 38.313 38.460 -0.087 0.000 0.972 264 Y HN -0.068 8.296 8.280 0.148 0.005 0.504 265 F N -4.825 115.086 119.950 -0.065 0.000 2.293 265 F HA -0.309 nan 4.527 nan 0.000 0.300 265 F C 1.233 176.985 175.800 -0.080 0.000 1.086 265 F CA 3.437 61.378 58.000 -0.099 0.000 1.375 265 F CB -0.364 38.491 39.000 -0.241 0.000 1.045 265 F HN -0.604 7.911 8.300 0.359 0.000 0.516 266 M N -2.390 117.215 119.600 0.009 0.000 2.248 266 M HA -0.226 nan 4.480 nan 0.000 0.265 266 M C 2.158 178.524 176.300 0.109 0.000 1.079 266 M CA 3.333 58.632 55.300 -0.002 0.000 1.150 266 M CB 0.479 32.948 32.600 -0.218 0.000 1.366 266 M HN -0.680 7.467 8.290 -0.005 0.141 0.433 267 L N -1.521 119.685 121.223 -0.028 0.000 2.201 267 L HA -0.294 nan 4.340 nan 0.000 0.212 267 L C 2.096 178.864 176.870 -0.169 0.000 1.105 267 L CA 2.535 57.329 54.840 -0.076 0.000 0.775 267 L CB -0.783 41.215 42.059 -0.102 0.000 0.913 267 L HN 0.377 8.572 8.230 -0.059 0.000 0.440 268 R N -1.863 118.475 120.500 -0.270 0.000 2.285 268 R HA -0.227 nan 4.340 nan 0.000 0.213 268 R C 1.336 177.517 176.300 -0.198 0.000 1.068 268 R CA 2.657 58.568 56.100 -0.315 0.000 1.004 268 R CB -0.812 29.234 30.300 -0.423 0.000 0.873 268 R HN -0.067 8.010 8.270 -0.284 0.024 0.467 269 T N -5.025 109.464 114.554 -0.108 0.000 3.107 269 T HA 0.140 nan 4.350 nan 0.000 0.249 269 T C -0.247 174.267 174.700 -0.308 0.000 1.096 269 T CA -0.145 61.868 62.100 -0.145 0.000 1.012 269 T CB -0.018 68.856 68.868 0.010 0.000 0.977 269 T HN -0.566 7.605 8.240 -0.029 0.051 0.527 270 V N 3.769 123.561 119.914 -0.204 0.000 2.583 270 V HA 0.149 nan 4.120 nan 0.000 0.287 270 V C -0.812 175.176 176.094 -0.176 0.000 1.051 270 V CA 0.255 62.473 62.300 -0.136 0.000 1.010 270 V CB 0.404 32.202 31.823 -0.042 0.000 0.988 270 V HN -0.472 7.456 8.190 -0.146 0.174 0.478 271 Y N 3.807 124.210 120.300 0.172 0.000 2.310 271 Y HA 0.192 nan 4.550 nan 0.000 0.326 271 Y C -0.269 175.738 175.900 0.177 0.000 1.151 271 Y CA 0.038 58.228 58.100 0.150 0.000 1.195 271 Y CB 0.839 39.378 38.460 0.132 0.000 1.210 271 Y HN 0.055 8.594 8.280 0.432 0.000 0.483 272 C N 1.748 121.211 119.300 0.272 0.000 2.802 272 C HA 0.272 nan 4.460 nan 0.000 0.307 272 C C 0.327 175.384 174.990 0.112 0.000 1.222 272 C CA -2.283 56.861 59.018 0.211 0.000 1.580 272 C CB 2.160 30.085 27.740 0.308 0.000 2.119 272 C HN 0.277 8.659 8.230 0.252 0.000 0.479 273 N N 0.972 119.691 118.700 0.031 0.000 2.171 273 N HA -0.087 nan 4.740 nan 0.000 0.184 273 N C 0.078 175.538 175.510 -0.084 0.000 1.021 273 N CA 1.319 54.354 53.050 -0.025 0.000 0.854 273 N CB 0.250 38.711 38.487 -0.044 0.000 0.994 273 N HN 0.113 8.512 8.380 0.032 0.000 0.426 274 K N 1.895 122.193 120.400 -0.171 0.000 2.412 274 K HA -0.040 nan 4.320 nan 0.000 0.281 274 K C -0.732 175.570 176.600 -0.496 0.000 1.027 274 K CA 0.216 56.243 56.287 -0.433 0.000 0.989 274 K CB 0.658 32.699 32.500 -0.764 0.000 0.935 274 K HN -0.519 7.661 8.250 -0.117 0.000 0.475 275 T N 5.115 119.402 114.554 -0.444 0.000 2.806 275 T HA 0.177 nan 4.350 nan 0.000 0.290 275 T C -0.532 173.914 174.700 -0.423 0.000 0.966 275 T CA 0.281 62.225 62.100 -0.259 0.000 1.060 275 T CB 0.466 69.253 68.868 -0.134 0.000 0.927 275 T HN 0.119 8.127 8.240 -0.388 0.000 0.485 276 F N 5.655 125.561 119.950 -0.074 0.000 2.507 276 F HA 0.486 nan 4.527 nan 0.000 0.327 276 F C -0.495 175.289 175.800 -0.027 0.000 1.068 276 F CA -3.187 54.777 58.000 -0.061 0.000 0.965 276 F CB 0.404 39.364 39.000 -0.067 0.000 1.192 276 F HN -0.024 8.426 8.300 0.250 0.000 0.476 277 P HA 0.034 nan 4.420 nan 0.000 0.224 277 P C -1.118 176.242 177.300 0.100 0.000 1.157 277 P CA 1.062 64.222 63.100 0.100 0.000 0.799 277 P CB 0.550 32.297 31.700 0.078 0.000 0.809 278 T N -6.394 108.234 114.554 0.123 0.000 2.900 278 T HA 0.105 nan 4.350 nan 0.000 0.303 278 T C 0.531 175.263 174.700 0.054 0.000 1.142 278 T CA -1.280 60.873 62.100 0.088 0.000 1.007 278 T CB 3.385 72.307 68.868 0.090 0.000 1.156 278 T HN -0.591 7.722 8.240 0.172 0.029 0.490 279 T N 3.302 117.873 114.554 0.028 0.000 2.788 279 T HA -0.256 nan 4.350 nan 0.000 0.268 279 T C 1.627 176.284 174.700 -0.071 0.000 1.044 279 T CA 3.728 65.793 62.100 -0.059 0.000 1.139 279 T CB -0.120 68.718 68.868 -0.050 0.000 0.867 279 T HN 0.333 8.602 8.240 0.049 0.000 0.454 280 K N 1.341 121.809 120.400 0.113 0.000 2.063 280 K HA -0.354 nan 4.320 nan 0.000 0.208 280 K C 1.574 178.242 176.600 0.114 0.000 1.048 280 K CA 2.955 59.389 56.287 0.244 0.000 0.928 280 K CB -0.370 32.299 32.500 0.281 0.000 0.713 280 K HN -0.003 8.325 8.250 0.143 0.007 0.442 281 A N -1.632 121.216 122.820 0.047 0.000 1.877 281 A HA -0.280 nan 4.320 nan 0.000 0.216 281 A C 1.928 179.338 177.584 -0.291 0.000 1.186 281 A CA 3.210 55.266 52.037 0.031 0.000 0.620 281 A CB -0.891 18.216 19.000 0.179 0.000 0.822 281 A HN -0.233 7.862 8.150 0.067 0.095 0.443 282 K N -1.346 118.655 120.400 -0.665 0.000 2.026 282 K HA -0.304 nan 4.320 nan 0.000 0.208 282 K C 2.123 178.423 176.600 -0.499 0.000 1.048 282 K CA 3.303 58.834 56.287 -1.259 0.000 0.929 282 K CB 0.126 32.107 32.500 -0.865 0.000 0.713 282 K HN -0.624 7.394 8.250 -0.386 0.000 0.439 283 V N 0.031 119.766 119.914 -0.297 0.000 2.295 283 V HA -0.378 nan 4.120 nan 0.000 0.246 283 V C 2.181 178.319 176.094 0.073 0.000 1.049 283 V CA 4.446 66.648 62.300 -0.162 0.000 1.024 283 V CB -0.762 30.820 31.823 -0.401 0.000 0.648 283 V HN -0.117 7.884 8.190 -0.316 0.000 0.447 284 L N -1.353 119.964 121.223 0.156 0.000 2.083 284 L HA -0.433 nan 4.340 nan 0.000 0.209 284 L C 1.938 178.871 176.870 0.106 0.000 1.083 284 L CA 3.339 58.270 54.840 0.152 0.000 0.752 284 L CB -0.288 41.814 42.059 0.072 0.000 0.899 284 L HN -0.093 8.211 8.230 0.123 0.000 0.433 285 F N 0.202 120.124 119.950 -0.047 0.000 2.075 285 F HA -0.421 nan 4.527 nan 0.000 0.297 285 F C 1.472 177.301 175.800 0.048 0.000 1.113 285 F CA 4.197 62.210 58.000 0.021 0.000 1.218 285 F CB 0.246 39.261 39.000 0.026 0.000 0.984 285 F HN -0.488 7.814 8.300 0.137 0.080 0.472 286 L N -1.677 119.678 121.223 0.220 0.000 2.046 286 L HA -0.542 nan 4.340 nan 0.000 0.208 286 L C 1.941 178.846 176.870 0.058 0.000 1.077 286 L CA 3.437 58.371 54.840 0.156 0.000 0.747 286 L CB -0.432 41.702 42.059 0.125 0.000 0.896 286 L HN 0.420 8.771 8.230 0.202 0.000 0.432 287 Q N -1.143 118.691 119.800 0.057 0.000 2.050 287 Q HA -0.466 nan 4.340 nan 0.000 0.202 287 Q C 2.117 178.111 176.000 -0.011 0.000 0.980 287 Q CA 3.678 59.509 55.803 0.047 0.000 0.840 287 Q CB -0.207 28.564 28.738 0.054 0.000 0.898 287 Q HN 0.333 8.541 8.270 0.076 0.108 0.424 288 Q N -0.225 119.534 119.800 -0.068 0.000 2.030 288 Q HA -0.336 nan 4.340 nan 0.000 0.204 288 Q C 2.290 178.272 176.000 -0.030 0.000 0.986 288 Q CA 3.191 58.944 55.803 -0.082 0.000 0.843 288 Q CB -0.503 28.162 28.738 -0.121 0.000 0.904 288 Q HN -0.090 8.148 8.270 -0.052 0.000 0.420 289 S N 0.336 115.973 115.700 -0.106 0.000 2.359 289 S HA -0.287 nan 4.470 nan 0.000 0.224 289 S C 2.404 177.071 174.600 0.111 0.000 1.035 289 S CA 3.734 61.922 58.200 -0.021 0.000 1.018 289 S CB -0.211 62.946 63.200 -0.071 0.000 0.876 289 S HN -0.350 7.838 8.310 -0.204 0.000 0.448 290 I N 1.883 122.459 120.570 0.010 0.000 2.179 290 I HA -0.492 nan 4.170 nan 0.000 0.242 290 I C 1.851 178.003 176.117 0.057 0.000 1.088 290 I CA 4.143 65.336 61.300 -0.177 0.000 1.357 290 I CB 0.003 37.879 38.000 -0.207 0.000 1.051 290 I HN 0.088 8.311 8.210 0.022 0.000 0.409 291 F N -1.520 118.379 119.950 -0.084 0.000 2.171 291 F HA -0.356 nan 4.527 nan 0.000 0.300 291 F C 2.197 177.988 175.800 -0.014 0.000 1.090 291 F CA 3.600 61.574 58.000 -0.044 0.000 1.293 291 F CB -0.767 38.222 39.000 -0.019 0.000 1.013 291 F HN -0.037 8.565 8.300 0.502 0.000 0.486 292 R N 0.005 120.619 120.500 0.189 0.000 2.073 292 R HA -0.365 nan 4.340 nan 0.000 0.234 292 R C 2.814 179.155 176.300 0.068 0.000 1.134 292 R CA 3.486 59.648 56.100 0.105 0.000 0.952 292 R CB -0.361 29.989 30.300 0.084 0.000 0.850 292 R HN -0.035 8.353 8.270 0.196 0.000 0.433 293 F N 1.328 121.278 119.950 -0.001 0.000 2.126 293 F HA -0.286 nan 4.527 nan 0.000 0.299 293 F C 0.836 176.572 175.800 -0.106 0.000 1.096 293 F CA 3.167 61.163 58.000 -0.007 0.000 1.255 293 F CB 0.344 39.406 39.000 0.103 0.000 0.997 293 F HN -0.292 8.174 8.300 0.277 0.000 0.479 294 L N -3.607 117.591 121.223 -0.043 0.000 2.599 294 L HA -0.110 nan 4.340 nan 0.000 0.230 294 L C -0.039 176.591 176.870 -0.399 0.000 1.141 294 L CA 0.013 54.699 54.840 -0.258 0.000 0.877 294 L CB 0.204 42.159 42.059 -0.172 0.000 1.009 294 L HN -0.393 7.882 8.230 0.075 0.000 0.447 295 N N -1.832 116.739 118.700 -0.216 0.000 2.780 295 N HA -0.390 nan 4.740 nan 0.000 0.247 295 N C -0.719 174.826 175.510 0.057 0.000 1.076 295 N CA 0.639 53.627 53.050 -0.104 0.000 0.688 295 N CB -0.663 37.713 38.487 -0.186 0.000 0.957 295 N HN -0.536 7.570 8.380 -0.144 0.187 0.551 296 I N 0.532 121.130 120.570 0.047 0.000 2.355 296 I HA 0.236 nan 4.170 nan 0.000 0.288 296 I C -2.213 174.043 176.117 0.233 0.000 0.999 296 I CA -2.642 58.709 61.300 0.085 0.000 1.163 296 I CB 0.671 38.524 38.000 -0.244 0.000 1.316 296 I HN 0.061 8.177 8.210 0.020 0.106 0.454 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.204 63.100 0.174 0.000 0.800 297 P CB 0.000 31.779 31.700 0.132 0.000 0.726