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 1v39_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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 D N 3.132 123.531 120.400 -0.001 0.000 2.741 2 D HA 0.371 5.007 4.640 -0.007 0.000 0.233 2 D C -0.189 176.102 176.300 -0.015 0.000 1.160 2 D CA 0.022 54.016 54.000 -0.010 0.000 1.003 2 D CB 0.015 40.807 40.800 -0.013 0.000 1.064 2 D HN 0.418 nan 8.370 nan 0.000 0.503 3 V N -0.123 119.782 119.914 -0.015 0.000 2.953 3 V HA 0.734 4.850 4.120 -0.007 0.000 0.304 3 V C 0.170 176.243 176.094 -0.035 0.000 1.073 3 V CA -0.453 61.834 62.300 -0.022 0.000 1.064 3 V CB 1.658 33.471 31.823 -0.016 0.000 1.047 3 V HN 0.045 nan 8.190 nan 0.000 0.478 4 V N 2.057 121.941 119.914 -0.051 0.000 3.278 4 V HA 0.579 4.695 4.120 -0.007 0.000 0.288 4 V C -0.530 175.504 176.094 -0.100 0.000 1.514 4 V CA -0.128 62.132 62.300 -0.067 0.000 1.051 4 V CB 2.684 34.463 31.823 -0.074 0.000 1.163 4 V HN 1.228 nan 8.190 nan 0.000 0.458 5 S N 3.431 119.073 115.700 -0.098 0.000 2.454 5 S HA 0.881 5.347 4.470 -0.007 0.000 0.306 5 S C -1.035 173.477 174.600 -0.146 0.000 1.100 5 S CA -0.376 57.753 58.200 -0.117 0.000 1.087 5 S CB 1.356 64.517 63.200 -0.065 0.000 1.019 5 S HN 0.540 nan 8.310 nan 0.000 0.480 6 L N 2.357 123.443 121.223 -0.229 0.000 2.388 6 L HA 0.483 4.818 4.340 -0.007 0.000 0.264 6 L C 0.375 177.202 176.870 -0.072 0.000 0.998 6 L CA -0.389 54.330 54.840 -0.202 0.000 0.817 6 L CB 2.074 43.931 42.059 -0.337 0.000 1.338 6 L HN 0.469 nan 8.230 nan 0.000 0.414 7 D N 0.381 120.788 120.400 0.010 0.000 2.107 7 D HA 0.023 4.659 4.640 -0.007 0.000 0.204 7 D C -0.190 176.230 176.300 0.199 0.000 0.978 7 D CA 1.492 55.549 54.000 0.096 0.000 0.852 7 D CB 0.349 41.173 40.800 0.039 0.000 1.008 7 D HN 0.429 nan 8.370 nan 0.000 0.458 8 K N -0.602 119.788 120.400 -0.017 0.000 2.433 8 K HA 0.577 4.893 4.320 -0.007 0.000 0.252 8 K C -2.700 173.604 176.600 -0.493 0.000 1.015 8 K CA -1.881 54.112 56.287 -0.490 0.000 0.860 8 K CB 0.640 32.875 32.500 -0.441 0.000 1.359 8 K HN -0.136 nan 8.250 nan 0.000 0.452 9 P HA 0.391 nan 4.420 nan 0.000 0.286 9 P C -0.961 176.004 177.300 -0.559 0.000 1.292 9 P CA -0.657 62.053 63.100 -0.650 0.000 0.842 9 P CB 0.503 31.581 31.700 -1.037 0.000 1.207 10 F N 0.698 120.500 119.950 -0.248 0.000 2.444 10 F HA 0.166 4.690 4.527 -0.006 0.000 0.360 10 F C 1.950 177.519 175.800 -0.385 0.000 1.106 10 F CA 0.004 57.872 58.000 -0.220 0.000 1.170 10 F CB 0.117 39.036 39.000 -0.133 0.000 1.113 10 F HN 0.033 nan 8.300 nan 0.000 0.521 11 M N 2.428 121.976 119.600 -0.087 0.000 2.447 11 M HA 0.072 4.548 4.480 -0.007 0.000 0.266 11 M C -0.335 175.689 176.300 -0.460 0.000 1.120 11 M CA 0.918 56.062 55.300 -0.259 0.000 1.166 11 M CB -0.277 32.210 32.600 -0.188 0.000 1.349 11 M HN 0.385 nan 8.290 nan 0.000 0.463 12 Y N -1.946 118.442 120.300 0.147 0.000 2.524 12 Y HA 0.221 4.766 4.550 -0.008 0.000 0.344 12 Y C 0.893 176.887 175.900 0.157 0.000 1.012 12 Y CA -1.137 57.071 58.100 0.178 0.000 1.068 12 Y CB 0.780 39.343 38.460 0.172 0.000 1.249 12 Y HN -0.060 nan 8.280 nan 0.000 0.468 13 F N 1.566 121.655 119.950 0.232 0.000 2.115 13 F HA -0.253 4.271 4.527 -0.005 0.000 0.300 13 F C 1.706 177.543 175.800 0.062 0.000 1.092 13 F CA 2.156 60.234 58.000 0.130 0.000 1.245 13 F CB 0.004 39.128 39.000 0.206 0.000 0.995 13 F HN 0.632 nan 8.300 nan 0.000 0.481 14 E N 0.309 120.519 120.200 0.018 0.000 2.267 14 E HA -0.193 4.153 4.350 -0.007 0.000 0.197 14 E C 1.937 178.468 176.600 -0.116 0.000 0.998 14 E CA 1.490 57.836 56.400 -0.090 0.000 0.830 14 E CB -0.368 29.372 29.700 0.067 0.000 0.751 14 E HN 0.608 nan 8.360 nan 0.000 0.491 15 E N -0.012 120.174 120.200 -0.023 0.000 2.285 15 E HA 0.013 4.359 4.350 -0.007 0.000 0.194 15 E C 0.102 176.655 176.600 -0.079 0.000 0.997 15 E CA -0.066 56.385 56.400 0.085 0.000 0.845 15 E CB 0.060 29.948 29.700 0.314 0.000 0.782 15 E HN 0.273 nan 8.360 nan 0.000 0.491 16 I N 3.573 123.827 120.570 -0.527 0.000 2.752 16 I HA -0.105 4.061 4.170 -0.007 0.000 0.286 16 I C 0.241 176.097 176.117 -0.434 0.000 1.180 16 I CA 0.162 60.916 61.300 -0.910 0.000 1.404 16 I CB 0.128 37.634 38.000 -0.824 0.000 1.389 16 I HN 0.076 nan 8.210 nan 0.000 0.549 17 D N 4.671 124.939 120.400 -0.220 0.000 2.587 17 D HA 0.170 4.806 4.640 -0.007 0.000 0.233 17 D C -0.124 176.041 176.300 -0.225 0.000 1.213 17 D CA -0.249 53.686 54.000 -0.108 0.000 0.827 17 D CB 0.057 40.892 40.800 0.058 0.000 1.006 17 D HN 0.392 nan 8.370 nan 0.000 0.490 18 N N 0.343 118.793 118.700 -0.417 0.000 3.322 18 N HA 0.191 4.927 4.740 -0.007 0.000 0.233 18 N C -1.826 173.257 175.510 -0.712 0.000 1.399 18 N CA -0.420 52.178 53.050 -0.753 0.000 0.894 18 N CB 1.828 39.502 38.487 -1.354 0.000 1.440 18 N HN 0.253 nan 8.380 nan 0.000 0.503 19 E N 0.761 120.652 120.200 -0.515 0.000 2.433 19 E HA 0.630 4.976 4.350 -0.007 0.000 0.278 19 E C -1.334 175.265 176.600 -0.001 0.000 0.976 19 E CA -0.803 55.521 56.400 -0.126 0.000 0.793 19 E CB 2.291 31.967 29.700 -0.041 0.000 1.311 19 E HN 0.372 nan 8.360 nan 0.000 0.460 20 L N 0.692 122.036 121.223 0.202 0.000 2.424 20 L HA 0.374 4.710 4.340 -0.007 0.000 0.258 20 L C -1.290 175.754 176.870 0.290 0.000 0.995 20 L CA -1.148 53.857 54.840 0.274 0.000 0.821 20 L CB 2.461 44.783 42.059 0.438 0.000 1.383 20 L HN 0.632 nan 8.230 nan 0.000 0.410 21 D N 1.677 122.181 120.400 0.173 0.000 2.343 21 D HA 0.069 4.705 4.640 -0.007 0.000 0.255 21 D C -0.478 175.731 176.300 -0.151 0.000 1.187 21 D CA 0.114 54.142 54.000 0.047 0.000 0.875 21 D CB 0.798 41.597 40.800 -0.003 0.000 1.136 21 D HN 0.214 nan 8.370 nan 0.000 0.469 22 Y N 2.313 122.376 120.300 -0.395 0.000 2.729 22 Y HA -0.070 4.477 4.550 -0.005 0.000 0.331 22 Y C 0.126 175.565 175.900 -0.770 0.000 1.208 22 Y CA 0.331 57.867 58.100 -0.939 0.000 1.521 22 Y CB 0.283 38.445 38.460 -0.497 0.000 1.233 22 Y HN 0.251 nan 8.280 nan 0.000 0.539 23 E N 9.295 128.455 120.200 -1.733 0.000 2.081 23 E HA 0.151 4.497 4.350 -0.007 0.000 0.276 23 E C -1.785 174.045 176.600 -1.284 0.000 0.950 23 E CA -1.947 53.834 56.400 -1.031 0.000 0.776 23 E CB 0.968 30.353 29.700 -0.526 0.000 1.094 23 E HN 0.535 nan 8.360 nan 0.000 0.402 24 P HA -0.187 nan 4.420 nan 0.000 0.223 24 P C 0.291 177.378 177.300 -0.355 0.000 1.144 24 P CA 1.046 63.808 63.100 -0.565 0.000 0.783 24 P CB 0.425 31.996 31.700 -0.215 0.000 0.771 25 E N 0.301 120.298 120.200 -0.340 0.000 2.409 25 E HA -0.098 4.248 4.350 -0.007 0.000 0.198 25 E C 2.168 178.618 176.600 -0.250 0.000 1.024 25 E CA 1.162 57.428 56.400 -0.223 0.000 0.861 25 E CB -0.914 28.682 29.700 -0.174 0.000 0.788 25 E HN 0.417 nan 8.360 nan 0.000 0.521 26 S N 0.341 115.799 115.700 -0.403 0.000 2.423 26 S HA -0.071 4.395 4.470 -0.007 0.000 0.231 26 S C 2.150 176.532 174.600 -0.363 0.000 1.014 26 S CA 0.708 58.554 58.200 -0.590 0.000 0.965 26 S CB -0.243 62.398 63.200 -0.932 0.000 0.785 26 S HN 0.279 nan 8.310 nan 0.000 0.495 27 A N 2.049 124.766 122.820 -0.171 0.000 2.125 27 A HA 0.000 4.316 4.320 -0.007 0.000 0.219 27 A C 1.804 179.389 177.584 0.002 0.000 1.156 27 A CA 1.461 53.488 52.037 -0.018 0.000 0.671 27 A CB -0.667 18.341 19.000 0.013 0.000 0.794 27 A HN 0.567 nan 8.150 nan 0.000 0.459 28 N N -0.031 118.649 118.700 -0.033 0.000 2.280 28 N HA 0.104 4.840 4.740 -0.007 0.000 0.192 28 N C -0.093 175.429 175.510 0.020 0.000 1.109 28 N CA 0.138 53.185 53.050 -0.006 0.000 0.855 28 N CB 0.234 38.707 38.487 -0.024 0.000 0.974 28 N HN 0.598 nan 8.380 nan 0.000 0.482 29 E N -0.088 120.136 120.200 0.040 0.000 2.319 29 E HA 0.195 4.541 4.350 -0.007 0.000 0.268 29 E C -0.231 176.454 176.600 0.141 0.000 1.050 29 E CA -0.658 55.804 56.400 0.103 0.000 0.878 29 E CB 1.819 31.625 29.700 0.176 0.000 1.066 29 E HN -0.178 nan 8.360 nan 0.000 0.406 30 V N 2.822 122.806 119.914 0.116 0.000 2.555 30 V HA -0.138 3.978 4.120 -0.007 0.000 0.299 30 V C 1.076 177.237 176.094 0.110 0.000 1.012 30 V CA 1.028 63.385 62.300 0.094 0.000 1.180 30 V CB 0.195 32.061 31.823 0.073 0.000 0.887 30 V HN 0.870 nan 8.190 nan 0.000 0.476 31 A N 5.516 128.394 122.820 0.098 0.000 2.021 31 A HA 0.089 4.405 4.320 -0.007 0.000 0.216 31 A C 0.899 178.520 177.584 0.061 0.000 1.163 31 A CA 0.857 52.950 52.037 0.094 0.000 0.676 31 A CB 0.025 19.082 19.000 0.095 0.000 0.818 31 A HN 0.883 nan 8.150 nan 0.000 0.453 32 K N -1.187 119.246 120.400 0.055 0.000 2.498 32 K HA 0.543 4.859 4.320 -0.007 0.000 0.254 32 K C -0.852 175.782 176.600 0.056 0.000 0.933 32 K CA -0.761 55.558 56.287 0.054 0.000 0.806 32 K CB 1.586 34.111 32.500 0.042 0.000 1.301 32 K HN -0.042 nan 8.250 nan 0.000 0.432 33 K N 1.582 122.031 120.400 0.081 0.000 2.373 33 K HA 0.333 4.649 4.320 -0.007 0.000 0.200 33 K C -0.170 176.490 176.600 0.100 0.000 1.054 33 K CA -0.139 56.203 56.287 0.093 0.000 1.065 33 K CB 0.460 33.033 32.500 0.121 0.000 0.886 33 K HN 0.483 nan 8.250 nan 0.000 0.546 34 L N 2.360 123.633 121.223 0.084 0.000 2.370 34 L HA 0.551 4.887 4.340 -0.007 0.000 0.266 34 L C -2.569 174.279 176.870 -0.037 0.000 1.002 34 L CA -2.737 52.132 54.840 0.048 0.000 0.818 34 L CB 2.586 44.676 42.059 0.052 0.000 1.325 34 L HN -0.074 nan 8.230 nan 0.000 0.418 35 P HA 0.092 nan 4.420 nan 0.000 0.275 35 P C -0.927 176.256 177.300 -0.196 0.000 1.227 35 P CA 0.128 63.054 63.100 -0.291 0.000 0.781 35 P CB 0.368 31.859 31.700 -0.348 0.000 0.906 36 Y N -1.150 119.109 120.300 -0.068 0.000 3.825 36 Y HA -0.257 4.289 4.550 -0.007 0.000 0.221 36 Y C 1.946 177.781 175.900 -0.109 0.000 1.195 36 Y CA 1.026 59.079 58.100 -0.078 0.000 1.699 36 Y CB -3.026 35.376 38.460 -0.098 0.000 1.531 36 Y HN 0.431 nan 8.280 nan 0.000 0.640 37 Q N 0.593 120.392 119.800 -0.002 0.000 2.181 37 Q HA -0.140 4.196 4.340 -0.007 0.000 0.205 37 Q C 2.421 178.421 176.000 0.001 0.000 0.980 37 Q CA 1.610 57.400 55.803 -0.022 0.000 0.862 37 Q CB -0.366 28.393 28.738 0.035 0.000 0.905 37 Q HN 0.751 nan 8.270 nan 0.000 0.429 38 G N 0.021 108.839 108.800 0.030 0.000 2.408 38 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.217 38 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.217 38 G C 1.331 176.236 174.900 0.009 0.000 1.150 38 G CA 0.337 45.457 45.100 0.034 0.000 0.776 38 G HN 0.256 nan 8.290 nan 0.000 0.542 39 Q N -0.364 119.456 119.800 0.034 0.000 2.123 39 Q HA 0.033 4.369 4.340 -0.007 0.000 0.199 39 Q C 2.556 178.495 176.000 -0.102 0.000 0.966 39 Q CA 0.573 56.389 55.803 0.022 0.000 0.845 39 Q CB -0.512 28.307 28.738 0.135 0.000 0.907 39 Q HN 0.475 nan 8.270 nan 0.000 0.439 40 L N 1.615 122.764 121.223 -0.123 0.000 2.017 40 L HA -0.163 4.172 4.340 -0.007 0.000 0.208 40 L C 2.319 179.091 176.870 -0.164 0.000 1.073 40 L CA 1.952 56.656 54.840 -0.227 0.000 0.745 40 L CB -0.611 41.201 42.059 -0.412 0.000 0.894 40 L HN 0.073 nan 8.230 nan 0.000 0.432 41 K N -0.520 119.830 120.400 -0.083 0.000 2.020 41 K HA -0.213 4.102 4.320 -0.007 0.000 0.212 41 K C 2.120 178.680 176.600 -0.066 0.000 1.050 41 K CA 2.260 58.538 56.287 -0.014 0.000 0.929 41 K CB -0.346 32.171 32.500 0.029 0.000 0.714 41 K HN 0.441 nan 8.250 nan 0.000 0.443 42 L N 0.807 121.939 121.223 -0.152 0.000 2.056 42 L HA -0.193 4.142 4.340 -0.007 0.000 0.207 42 L C 2.577 179.288 176.870 -0.265 0.000 1.078 42 L CA 0.409 55.105 54.840 -0.240 0.000 0.749 42 L CB -0.481 41.299 42.059 -0.466 0.000 0.901 42 L HN 0.253 nan 8.230 nan 0.000 0.433 43 L N 0.086 121.108 121.223 -0.335 0.000 1.989 43 L HA -0.220 4.116 4.340 -0.007 0.000 0.211 43 L C 2.348 179.239 176.870 0.034 0.000 1.071 43 L CA 1.828 56.636 54.840 -0.054 0.000 0.749 43 L CB -0.535 41.483 42.059 -0.069 0.000 0.890 43 L HN 0.097 nan 8.230 nan 0.000 0.431 44 L N -0.877 120.335 121.223 -0.019 0.000 2.017 44 L HA -0.131 4.205 4.340 -0.007 0.000 0.208 44 L C 2.537 179.469 176.870 0.104 0.000 1.073 44 L CA 1.339 56.192 54.840 0.021 0.000 0.745 44 L CB -1.487 40.554 42.059 -0.030 0.000 0.894 44 L HN 0.465 nan 8.230 nan 0.000 0.432 45 G N -0.291 108.560 108.800 0.086 0.000 2.418 45 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.217 45 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.217 45 G C 1.433 176.519 174.900 0.309 0.000 1.158 45 G CA 0.574 45.772 45.100 0.164 0.000 0.771 45 G HN 0.435 nan 8.290 nan 0.000 0.545 46 E N -0.202 120.173 120.200 0.291 0.000 2.152 46 E HA 0.112 4.458 4.350 -0.007 0.000 0.192 46 E C 2.422 179.298 176.600 0.460 0.000 0.983 46 E CA -0.015 56.636 56.400 0.418 0.000 0.818 46 E CB -0.072 29.899 29.700 0.451 0.000 0.758 46 E HN 0.327 nan 8.360 nan 0.000 0.467 47 L N 0.195 121.648 121.223 0.383 0.000 2.056 47 L HA -0.143 4.193 4.340 -0.007 0.000 0.207 47 L C 2.286 179.374 176.870 0.364 0.000 1.078 47 L CA 0.844 55.900 54.840 0.360 0.000 0.749 47 L CB -0.157 42.017 42.059 0.192 0.000 0.901 47 L HN 0.152 nan 8.230 nan 0.000 0.433 48 F N 0.134 120.201 119.950 0.195 0.000 2.051 48 F HA -0.338 4.185 4.527 -0.008 0.000 0.296 48 F C 2.314 178.257 175.800 0.238 0.000 1.122 48 F CA 1.821 59.927 58.000 0.177 0.000 1.201 48 F CB -0.648 38.429 39.000 0.129 0.000 0.978 48 F HN 0.079 nan 8.300 nan 0.000 0.472 49 F N 0.522 120.556 119.950 0.140 0.000 2.069 49 F HA -0.223 4.300 4.527 -0.006 0.000 0.298 49 F C 1.905 177.686 175.800 -0.031 0.000 1.113 49 F CA 1.603 59.611 58.000 0.013 0.000 1.214 49 F CB -0.961 38.099 39.000 0.100 0.000 0.978 49 F HN -0.026 nan 8.300 nan 0.000 0.474 50 L N 0.173 121.313 121.223 -0.139 0.000 2.083 50 L HA -0.164 4.172 4.340 -0.007 0.000 0.209 50 L C 2.619 179.402 176.870 -0.145 0.000 1.083 50 L CA 1.778 56.421 54.840 -0.328 0.000 0.752 50 L CB -1.706 40.276 42.059 -0.129 0.000 0.899 50 L HN 0.169 nan 8.230 nan 0.000 0.433 51 S N -0.826 114.980 115.700 0.178 0.000 2.399 51 S HA -0.211 4.255 4.470 -0.007 0.000 0.231 51 S C 1.950 176.645 174.600 0.159 0.000 1.022 51 S CA 1.177 59.583 58.200 0.343 0.000 0.983 51 S CB -0.096 63.313 63.200 0.347 0.000 0.803 51 S HN 0.413 nan 8.310 nan 0.000 0.480 52 K N 1.390 121.721 120.400 -0.115 0.000 2.026 52 K HA -0.030 4.286 4.320 -0.007 0.000 0.208 52 K C 1.946 178.376 176.600 -0.283 0.000 1.048 52 K CA 1.106 57.266 56.287 -0.213 0.000 0.929 52 K CB -0.277 31.997 32.500 -0.377 0.000 0.713 52 K HN 0.286 nan 8.250 nan 0.000 0.439 53 L N 0.847 121.825 121.223 -0.408 0.000 2.083 53 L HA -0.202 4.134 4.340 -0.007 0.000 0.209 53 L C 2.892 179.638 176.870 -0.207 0.000 1.083 53 L CA 1.407 56.012 54.840 -0.391 0.000 0.752 53 L CB -0.569 41.174 42.059 -0.527 0.000 0.899 53 L HN 0.467 nan 8.230 nan 0.000 0.433 54 Q N 0.564 120.264 119.800 -0.168 0.000 2.050 54 Q HA -0.262 4.074 4.340 -0.007 0.000 0.202 54 Q C 2.381 178.313 176.000 -0.114 0.000 0.980 54 Q CA 1.656 57.372 55.803 -0.146 0.000 0.840 54 Q CB 0.007 28.684 28.738 -0.102 0.000 0.898 54 Q HN 0.335 nan 8.270 nan 0.000 0.424 55 R N -0.680 119.831 120.500 0.018 0.000 2.105 55 R HA -0.157 4.179 4.340 -0.007 0.000 0.239 55 R C 1.454 177.851 176.300 0.161 0.000 1.135 55 R CA 1.761 57.947 56.100 0.144 0.000 0.967 55 R CB -0.163 30.337 30.300 0.334 0.000 0.861 55 R HN 0.499 nan 8.270 nan 0.000 0.442 56 H N -1.455 117.580 119.070 -0.058 0.000 2.539 56 H HA 0.121 4.673 4.556 -0.007 0.000 0.267 56 H C 0.659 175.944 175.328 -0.072 0.000 0.982 56 H CA 0.089 56.103 56.048 -0.057 0.000 1.146 56 H CB 0.578 30.303 29.762 -0.062 0.000 1.382 56 H HN 0.575 nan 8.280 nan 0.000 0.577 57 G N 2.339 111.151 108.800 0.020 0.000 2.221 57 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.265 57 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.265 57 G C 0.792 175.662 174.900 -0.049 0.000 1.041 57 G CA 0.732 45.809 45.100 -0.038 0.000 0.807 57 G HN 0.670 nan 8.290 nan 0.000 0.502 58 I N -3.559 116.969 120.570 -0.069 0.000 4.081 58 I HA 0.495 4.661 4.170 -0.007 0.000 0.333 58 I C 1.783 177.812 176.117 -0.148 0.000 1.413 58 I CA -0.362 60.885 61.300 -0.089 0.000 1.110 58 I CB -0.003 37.959 38.000 -0.063 0.000 1.082 58 I HN 0.114 nan 8.210 nan 0.000 0.402 59 L N 1.268 122.377 121.223 -0.189 0.000 2.084 59 L HA 0.273 4.609 4.340 -0.007 0.000 0.202 59 L C 0.960 177.702 176.870 -0.212 0.000 1.074 59 L CA 1.482 56.166 54.840 -0.261 0.000 0.757 59 L CB -0.355 41.498 42.059 -0.344 0.000 0.918 59 L HN 0.192 nan 8.230 nan 0.000 0.444 60 D N 0.021 120.327 120.400 -0.157 0.000 2.472 60 D HA 0.223 4.858 4.640 -0.007 0.000 0.248 60 D C 1.046 177.282 176.300 -0.106 0.000 1.174 60 D CA 1.339 55.268 54.000 -0.118 0.000 0.883 60 D CB 0.514 41.261 40.800 -0.089 0.000 1.149 60 D HN 0.599 nan 8.370 nan 0.000 0.488 61 G N 2.381 111.120 108.800 -0.103 0.000 2.176 61 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.232 61 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.232 61 G C 0.390 175.228 174.900 -0.104 0.000 0.986 61 G CA 0.305 45.352 45.100 -0.088 0.000 0.643 61 G HN 0.845 nan 8.290 nan 0.000 0.522 62 A N -0.177 122.558 122.820 -0.142 0.000 2.286 62 A HA 0.783 5.099 4.320 -0.007 0.000 0.286 62 A C 0.433 177.908 177.584 -0.182 0.000 1.097 62 A CA 0.763 52.708 52.037 -0.154 0.000 0.821 62 A CB 0.731 19.620 19.000 -0.184 0.000 1.076 62 A HN 0.696 nan 8.150 nan 0.000 0.490 63 T N 1.391 115.855 114.554 -0.150 0.000 2.756 63 T HA 0.430 4.776 4.350 -0.007 0.000 0.290 63 T C -0.383 174.211 174.700 -0.177 0.000 0.985 63 T CA -0.220 61.790 62.100 -0.150 0.000 0.955 63 T CB 0.840 69.664 68.868 -0.074 0.000 0.930 63 T HN 0.382 nan 8.240 nan 0.000 0.451 64 V N 4.951 124.684 119.914 -0.301 0.000 2.389 64 V HA 0.195 4.311 4.120 -0.007 0.000 0.264 64 V C 0.246 176.342 176.094 0.003 0.000 1.049 64 V CA -0.533 61.619 62.300 -0.246 0.000 0.932 64 V CB 0.944 32.390 31.823 -0.629 0.000 1.011 64 V HN 0.668 nan 8.190 nan 0.000 0.475 65 V N 6.681 126.634 119.914 0.065 0.000 2.334 65 V HA 0.250 4.365 4.120 -0.007 0.000 0.267 65 V C -0.546 175.686 176.094 0.230 0.000 1.040 65 V CA -0.567 61.818 62.300 0.143 0.000 0.866 65 V CB 0.649 32.526 31.823 0.091 0.000 1.019 65 V HN 0.720 nan 8.190 nan 0.000 0.468 66 Y N 6.405 126.813 120.300 0.180 0.000 2.369 66 Y HA 0.600 5.145 4.550 -0.008 0.000 0.337 66 Y C -0.098 175.918 175.900 0.193 0.000 0.961 66 Y CA -1.491 56.736 58.100 0.212 0.000 1.186 66 Y CB 1.025 39.656 38.460 0.285 0.000 1.139 66 Y HN 0.529 nan 8.280 nan 0.000 0.494 67 I N 4.855 125.697 120.570 0.454 0.000 2.336 67 I HA 0.439 4.605 4.170 -0.007 0.000 0.292 67 I C 0.796 177.151 176.117 0.398 0.000 0.991 67 I CA -0.404 61.108 61.300 0.353 0.000 1.227 67 I CB 1.504 39.646 38.000 0.236 0.000 1.366 67 I HN 0.864 nan 8.210 nan 0.000 0.466 68 G N 3.759 112.760 108.800 0.335 0.000 2.203 68 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.231 68 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.231 68 G C 0.668 175.769 174.900 0.336 0.000 1.058 68 G CA 0.343 45.622 45.100 0.298 0.000 0.781 68 G HN 0.749 nan 8.290 nan 0.000 0.496 69 S N -1.429 114.404 115.700 0.222 0.000 2.470 69 S HA 0.582 5.048 4.470 -0.007 0.000 0.225 69 S C 1.499 176.062 174.600 -0.063 0.000 1.006 69 S CA 1.225 59.350 58.200 -0.125 0.000 0.934 69 S CB 0.407 63.467 63.200 -0.234 0.000 0.778 69 S HN 1.945 nan 8.310 nan 0.000 0.517 70 A N 3.303 126.039 122.820 -0.140 0.000 2.388 70 A HA 0.542 4.858 4.320 -0.007 0.000 0.257 70 A C -0.525 177.018 177.584 -0.068 0.000 1.095 70 A CA -1.476 50.394 52.037 -0.279 0.000 0.791 70 A CB 0.254 18.919 19.000 -0.558 0.000 1.029 70 A HN 0.313 nan 8.150 nan 0.000 0.489 71 P HA -0.023 nan 4.420 nan 0.000 0.219 71 P C 1.011 178.325 177.300 0.024 0.000 1.150 71 P CA 1.459 64.545 63.100 -0.024 0.000 0.814 71 P CB 0.038 31.752 31.700 0.022 0.000 0.787 72 G N -0.685 108.123 108.800 0.013 0.000 2.143 72 G HA2 -0.291 3.664 3.960 -0.007 0.000 0.248 72 G HA3 -0.291 3.664 3.960 -0.007 0.000 0.248 72 G C 0.976 175.786 174.900 -0.150 0.000 0.991 72 G CA 0.743 45.778 45.100 -0.108 0.000 0.689 72 G HN 0.286 nan 8.290 nan 0.000 0.522 73 T N 0.753 115.302 114.554 -0.008 0.000 2.624 73 T HA -0.265 4.081 4.350 -0.007 0.000 0.268 73 T C 2.118 176.892 174.700 0.125 0.000 1.041 73 T CA 2.134 64.263 62.100 0.049 0.000 1.159 73 T CB -0.481 68.421 68.868 0.058 0.000 0.863 73 T HN 0.920 nan 8.240 nan 0.000 0.434 74 H N 1.184 120.347 119.070 0.156 0.000 2.456 74 H HA 0.026 4.578 4.556 -0.007 0.000 0.296 74 H C 2.121 177.483 175.328 0.056 0.000 1.079 74 H CA 1.164 57.303 56.048 0.152 0.000 1.322 74 H CB -0.759 29.055 29.762 0.088 0.000 1.388 74 H HN 0.405 nan 8.280 nan 0.000 0.538 75 I N 0.831 120.903 120.570 -0.829 0.000 2.454 75 I HA -0.212 3.954 4.170 -0.007 0.000 0.254 75 I C 2.872 178.722 176.117 -0.445 0.000 1.156 75 I CA 1.098 62.030 61.300 -0.614 0.000 1.433 75 I CB -0.309 37.321 38.000 -0.615 0.000 1.082 75 I HN 0.140 nan 8.210 nan 0.000 0.432 76 R N 0.917 121.250 120.500 -0.279 0.000 2.081 76 R HA -0.245 4.090 4.340 -0.007 0.000 0.235 76 R C 2.305 178.405 176.300 -0.334 0.000 1.131 76 R CA 1.764 57.734 56.100 -0.216 0.000 0.960 76 R CB -1.065 29.281 30.300 0.077 0.000 0.856 76 R HN 0.381 nan 8.270 nan 0.000 0.436 77 Y N 0.475 120.357 120.300 -0.697 0.000 2.128 77 Y HA -0.173 4.373 4.550 -0.007 0.000 0.284 77 Y C 1.775 177.476 175.900 -0.333 0.000 1.154 77 Y CA 2.058 59.642 58.100 -0.859 0.000 1.149 77 Y CB -0.220 37.585 38.460 -1.092 0.000 0.976 77 Y HN 0.050 nan 8.280 nan 0.000 0.505 78 L N -0.083 121.157 121.223 0.027 0.000 2.012 78 L HA -0.259 4.077 4.340 -0.007 0.000 0.210 78 L C 2.801 179.792 176.870 0.202 0.000 1.073 78 L CA 1.653 56.621 54.840 0.213 0.000 0.748 78 L CB -0.725 41.540 42.059 0.343 0.000 0.891 78 L HN 0.179 nan 8.230 nan 0.000 0.431 79 R N 0.730 121.104 120.500 -0.209 0.000 2.080 79 R HA -0.200 4.135 4.340 -0.007 0.000 0.236 79 R C 1.744 178.077 176.300 0.056 0.000 1.137 79 R CA 2.280 58.273 56.100 -0.178 0.000 0.943 79 R CB -0.590 29.295 30.300 -0.691 0.000 0.846 79 R HN 0.353 nan 8.270 nan 0.000 0.431 80 D N -0.570 119.749 120.400 -0.135 0.000 2.104 80 D HA -0.178 4.458 4.640 -0.007 0.000 0.194 80 D C 1.870 178.130 176.300 -0.066 0.000 0.994 80 D CA 1.649 55.576 54.000 -0.122 0.000 0.830 80 D CB -0.644 39.999 40.800 -0.261 0.000 0.959 80 D HN 0.514 nan 8.370 nan 0.000 0.452 81 H N -0.478 118.416 119.070 -0.293 0.000 2.319 81 H HA -0.157 4.395 4.556 -0.007 0.000 0.297 81 H C 1.828 176.998 175.328 -0.262 0.000 1.097 81 H CA 1.779 57.615 56.048 -0.354 0.000 1.285 81 H CB -0.349 29.109 29.762 -0.506 0.000 1.368 81 H HN 0.055 nan 8.280 nan 0.000 0.495 82 F N -1.231 118.820 119.950 0.169 0.000 2.293 82 F HA -0.036 4.487 4.527 -0.006 0.000 0.297 82 F C 2.246 178.111 175.800 0.108 0.000 1.089 82 F CA 0.910 58.995 58.000 0.141 0.000 1.377 82 F CB -0.823 38.347 39.000 0.282 0.000 1.051 82 F HN 0.224 nan 8.300 nan 0.000 0.511 83 Y N 1.279 121.687 120.300 0.181 0.000 2.181 83 Y HA -0.230 4.316 4.550 -0.007 0.000 0.288 83 Y C 1.923 177.832 175.900 0.016 0.000 1.146 83 Y CA 2.017 60.182 58.100 0.108 0.000 1.164 83 Y CB -0.836 37.678 38.460 0.090 0.000 0.982 83 Y HN 0.051 nan 8.280 nan 0.000 0.515 84 N N -0.177 118.592 118.700 0.116 0.000 2.396 84 N HA -0.093 4.643 4.740 -0.007 0.000 0.180 84 N C 1.336 176.787 175.510 -0.099 0.000 1.028 84 N CA 0.786 53.833 53.050 -0.005 0.000 0.893 84 N CB -0.104 38.379 38.487 -0.006 0.000 0.967 84 N HN 0.346 nan 8.380 nan 0.000 0.440 85 L N -0.430 120.715 121.223 -0.130 0.000 2.599 85 L HA 0.146 4.482 4.340 -0.007 0.000 0.230 85 L C 1.301 178.128 176.870 -0.073 0.000 1.141 85 L CA 0.120 54.889 54.840 -0.117 0.000 0.877 85 L CB -0.025 41.946 42.059 -0.146 0.000 1.009 85 L HN 0.287 nan 8.230 nan 0.000 0.447 86 G N -0.238 108.505 108.800 -0.095 0.000 2.175 86 G HA2 -0.249 3.706 3.960 -0.007 0.000 0.244 86 G HA3 -0.249 3.706 3.960 -0.007 0.000 0.244 86 G C 0.298 175.157 174.900 -0.067 0.000 0.982 86 G CA 0.058 45.092 45.100 -0.109 0.000 0.641 86 G HN 0.090 nan 8.290 nan 0.000 0.527 87 V N 2.722 122.638 119.914 0.003 0.000 2.572 87 V HA 0.354 4.470 4.120 -0.007 0.000 0.291 87 V C 0.950 177.055 176.094 0.019 0.000 1.039 87 V CA -0.437 61.880 62.300 0.028 0.000 1.055 87 V CB 1.298 33.195 31.823 0.123 0.000 0.969 87 V HN 0.243 nan 8.190 nan 0.000 0.482 88 I N 6.600 127.158 120.570 -0.020 0.000 2.297 88 I HA 0.478 4.644 4.170 -0.007 0.000 0.291 88 I C 0.008 176.108 176.117 -0.028 0.000 1.033 88 I CA 0.086 61.378 61.300 -0.013 0.000 1.253 88 I CB 0.290 38.271 38.000 -0.033 0.000 1.396 88 I HN 0.467 nan 8.210 nan 0.000 0.476 89 I N 5.973 126.548 120.570 0.008 0.000 2.769 89 I HA 0.404 4.570 4.170 -0.007 0.000 0.298 89 I C -0.234 175.853 176.117 -0.050 0.000 1.128 89 I CA -0.906 60.325 61.300 -0.115 0.000 1.031 89 I CB 2.883 40.723 38.000 -0.267 0.000 1.235 89 I HN 0.348 nan 8.210 nan 0.000 0.423 90 K N 3.357 123.673 120.400 -0.141 0.000 2.259 90 K HA 0.504 4.820 4.320 -0.007 0.000 0.252 90 K C -1.877 174.656 176.600 -0.110 0.000 0.936 90 K CA -0.621 55.660 56.287 -0.010 0.000 0.810 90 K CB 2.135 34.636 32.500 0.003 0.000 1.143 90 K HN 0.350 nan 8.250 nan 0.000 0.427 91 W N 2.962 124.283 121.300 0.035 0.000 2.573 91 W HA 0.482 5.138 4.660 -0.008 0.000 0.326 91 W C -0.234 176.297 176.519 0.020 0.000 1.049 91 W CA -0.644 56.725 57.345 0.041 0.000 1.220 91 W CB 1.368 30.848 29.460 0.033 0.000 1.373 91 W HN 0.261 nan 8.180 nan 0.000 0.507 92 M N 5.044 124.794 119.600 0.249 0.000 2.035 92 M HA 0.446 4.922 4.480 -0.007 0.000 0.286 92 M C -1.922 174.483 176.300 0.176 0.000 0.907 92 M CA -0.353 55.041 55.300 0.157 0.000 0.935 92 M CB 0.530 33.199 32.600 0.115 0.000 1.557 92 M HN 0.343 nan 8.290 nan 0.000 0.426 93 L N 6.573 127.840 121.223 0.073 0.000 2.272 93 L HA 0.603 4.938 4.340 -0.007 0.000 0.289 93 L C -0.914 176.002 176.870 0.076 0.000 1.032 93 L CA -0.613 54.244 54.840 0.029 0.000 0.810 93 L CB 1.097 42.982 42.059 -0.289 0.000 1.205 93 L HN 0.676 nan 8.230 nan 0.000 0.422 94 I N 3.007 123.703 120.570 0.209 0.000 2.436 94 I HA 0.533 4.699 4.170 -0.007 0.000 0.289 94 I C -0.725 175.495 176.117 0.171 0.000 1.010 94 I CA -0.234 61.184 61.300 0.196 0.000 1.098 94 I CB 2.041 40.172 38.000 0.218 0.000 1.266 94 I HN 0.576 nan 8.210 nan 0.000 0.434 95 D N 3.097 123.518 120.400 0.035 0.000 2.663 95 D HA 0.212 4.848 4.640 -0.007 0.000 0.233 95 D C 0.446 176.500 176.300 -0.410 0.000 1.240 95 D CA -0.411 53.523 54.000 -0.109 0.000 0.774 95 D CB 2.447 43.157 40.800 -0.149 0.000 1.443 95 D HN 0.598 nan 8.370 nan 0.000 0.441 96 G N 1.277 109.552 108.800 -0.876 0.000 2.511 96 G HA2 -0.019 3.937 3.960 -0.007 0.000 0.217 96 G HA3 -0.019 3.937 3.960 -0.007 0.000 0.217 96 G C 0.802 175.317 174.900 -0.641 0.000 1.133 96 G CA 0.277 44.479 45.100 -1.497 0.000 0.792 96 G HN 0.287 nan 8.290 nan 0.000 0.539 97 R N -0.235 120.053 120.500 -0.352 0.000 2.543 97 R HA 0.361 4.697 4.340 -0.007 0.000 0.268 97 R C -0.344 175.836 176.300 -0.200 0.000 1.067 97 R CA -0.570 55.459 56.100 -0.118 0.000 1.142 97 R CB 0.544 30.812 30.300 -0.053 0.000 1.110 97 R HN 0.313 nan 8.270 nan 0.000 0.549 98 H N 0.805 119.747 119.070 -0.213 0.000 2.525 98 H HA 0.101 4.653 4.556 -0.007 0.000 0.339 98 H C -0.252 174.934 175.328 -0.237 0.000 1.109 98 H CA -0.267 55.669 56.048 -0.187 0.000 1.352 98 H CB 0.997 30.712 29.762 -0.079 0.000 1.461 98 H HN 0.467 nan 8.280 nan 0.000 0.533 99 H N 0.230 119.276 119.070 -0.039 0.000 2.547 99 H HA -0.023 4.528 4.556 -0.007 0.000 0.362 99 H C 0.237 175.555 175.328 -0.018 0.000 1.181 99 H CA -0.364 55.655 56.048 -0.050 0.000 1.376 99 H CB 0.640 30.343 29.762 -0.099 0.000 1.488 99 H HN 0.557 nan 8.280 nan 0.000 0.583 100 D N 1.943 122.403 120.400 0.100 0.000 2.450 100 D HA -0.035 4.601 4.640 -0.007 0.000 0.247 100 D C -1.631 174.689 176.300 0.034 0.000 1.162 100 D CA -1.397 52.630 54.000 0.045 0.000 0.879 100 D CB 0.981 41.792 40.800 0.019 0.000 1.163 100 D HN 0.347 nan 8.370 nan 0.000 0.472 101 P HA -0.104 nan 4.420 nan 0.000 0.223 101 P C 1.388 178.681 177.300 -0.013 0.000 1.144 101 P CA 0.803 63.909 63.100 0.009 0.000 0.783 101 P CB -0.151 31.554 31.700 0.008 0.000 0.771 102 I N -4.739 115.819 120.570 -0.019 0.000 2.850 102 I HA -0.137 4.029 4.170 -0.007 0.000 0.266 102 I C 1.475 177.566 176.117 -0.043 0.000 1.257 102 I CA 1.365 62.650 61.300 -0.026 0.000 1.465 102 I CB -0.789 37.202 38.000 -0.014 0.000 1.091 102 I HN -0.093 nan 8.210 nan 0.000 0.467 103 L N 0.936 122.124 121.223 -0.058 0.000 2.509 103 L HA 0.151 4.487 4.340 -0.007 0.000 0.222 103 L C 0.712 177.523 176.870 -0.099 0.000 1.123 103 L CA 0.189 54.964 54.840 -0.108 0.000 0.856 103 L CB -0.612 41.359 42.059 -0.147 0.000 0.985 103 L HN 0.332 nan 8.230 nan 0.000 0.456 104 N N -0.262 118.400 118.700 -0.062 0.000 2.399 104 N HA 0.260 4.996 4.740 -0.007 0.000 0.250 104 N C 1.035 176.514 175.510 -0.051 0.000 1.272 104 N CA 0.506 53.526 53.050 -0.049 0.000 0.928 104 N CB 0.372 38.843 38.487 -0.025 0.000 1.158 104 N HN 0.116 nan 8.380 nan 0.000 0.463 105 G N -0.030 108.746 108.800 -0.039 0.000 2.160 105 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.251 105 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.251 105 G C -0.352 174.521 174.900 -0.046 0.000 1.008 105 G CA 0.004 45.082 45.100 -0.035 0.000 0.724 105 G HN 0.344 nan 8.290 nan 0.000 0.514 106 L N -0.580 120.609 121.223 -0.056 0.000 2.305 106 L HA 0.480 4.816 4.340 -0.007 0.000 0.284 106 L C 1.771 178.630 176.870 -0.018 0.000 1.013 106 L CA -1.152 53.648 54.840 -0.066 0.000 0.819 106 L CB 1.330 43.320 42.059 -0.115 0.000 1.227 106 L HN 0.045 nan 8.230 nan 0.000 0.417 107 R N 1.157 121.661 120.500 0.008 0.000 2.152 107 R HA -0.128 4.207 4.340 -0.007 0.000 0.232 107 R C 1.152 177.491 176.300 0.065 0.000 1.117 107 R CA 1.457 57.578 56.100 0.036 0.000 0.981 107 R CB -0.060 30.269 30.300 0.048 0.000 0.870 107 R HN 0.758 nan 8.270 nan 0.000 0.451 108 D N 0.420 120.877 120.400 0.095 0.000 2.363 108 D HA -0.059 4.577 4.640 -0.007 0.000 0.220 108 D C 0.610 177.032 176.300 0.204 0.000 0.994 108 D CA 0.283 54.383 54.000 0.167 0.000 0.890 108 D CB 0.151 41.107 40.800 0.260 0.000 0.906 108 D HN 0.090 nan 8.370 nan 0.000 0.530 109 V N 0.070 120.051 119.914 0.110 0.000 2.444 109 V HA 0.477 4.593 4.120 -0.007 0.000 0.294 109 V C -1.011 175.100 176.094 0.028 0.000 1.022 109 V CA -0.390 61.967 62.300 0.096 0.000 0.850 109 V CB 1.822 33.638 31.823 -0.011 0.000 0.992 109 V HN -0.048 nan 8.190 nan 0.000 0.426 110 T N 8.573 123.154 114.554 0.045 0.000 2.758 110 T HA 0.578 4.924 4.350 -0.007 0.000 0.285 110 T C -0.245 174.428 174.700 -0.044 0.000 0.981 110 T CA -0.235 61.870 62.100 0.009 0.000 0.965 110 T CB 0.869 69.761 68.868 0.040 0.000 0.927 110 T HN 0.662 nan 8.240 nan 0.000 0.448 111 L N 3.599 124.765 121.223 -0.095 0.000 2.289 111 L HA 0.692 5.028 4.340 -0.007 0.000 0.285 111 L C -0.477 176.356 176.870 -0.062 0.000 1.049 111 L CA -1.035 53.696 54.840 -0.181 0.000 0.804 111 L CB 1.331 43.259 42.059 -0.219 0.000 1.195 111 L HN 0.308 nan 8.230 nan 0.000 0.428 112 V N 1.519 121.427 119.914 -0.011 0.000 2.588 112 V HA 0.312 4.428 4.120 -0.007 0.000 0.304 112 V C 0.010 176.085 176.094 -0.032 0.000 1.042 112 V CA -0.503 61.802 62.300 0.009 0.000 0.877 112 V CB 2.043 33.916 31.823 0.082 0.000 0.996 112 V HN 0.740 nan 8.190 nan 0.000 0.425 113 T N 6.093 120.570 114.554 -0.128 0.000 3.016 113 T HA 0.549 4.895 4.350 -0.007 0.000 0.335 113 T C -0.165 174.373 174.700 -0.271 0.000 1.176 113 T CA -0.433 61.520 62.100 -0.245 0.000 0.987 113 T CB -0.300 68.382 68.868 -0.311 0.000 1.073 113 T HN 0.443 nan 8.240 nan 0.000 0.547 114 R N 1.641 121.938 120.500 -0.339 0.000 2.594 114 R HA 0.328 4.664 4.340 -0.007 0.000 0.265 114 R C -1.774 174.300 176.300 -0.377 0.000 1.070 114 R CA -0.780 55.083 56.100 -0.395 0.000 0.909 114 R CB 1.470 31.447 30.300 -0.537 0.000 1.243 114 R HN 0.364 nan 8.270 nan 0.000 0.455 115 F N 2.183 122.047 119.950 -0.143 0.000 2.391 115 F HA 0.218 4.742 4.527 -0.005 0.000 0.359 115 F C 1.027 176.770 175.800 -0.094 0.000 1.122 115 F CA -0.852 57.103 58.000 -0.075 0.000 1.120 115 F CB 1.197 40.168 39.000 -0.048 0.000 1.142 115 F HN 0.155 nan 8.300 nan 0.000 0.483 116 V N 1.425 121.442 119.914 0.173 0.000 2.715 116 V HA 0.521 4.637 4.120 -0.007 0.000 0.299 116 V C -0.486 175.712 176.094 0.173 0.000 1.054 116 V CA -0.465 61.950 62.300 0.192 0.000 1.077 116 V CB 0.971 32.966 31.823 0.287 0.000 0.972 116 V HN 0.731 nan 8.190 nan 0.000 0.484 117 D N 1.162 121.676 120.400 0.189 0.000 2.531 117 D HA 0.275 4.911 4.640 -0.007 0.000 0.244 117 D C 0.661 177.043 176.300 0.138 0.000 1.090 117 D CA -0.389 53.689 54.000 0.129 0.000 0.989 117 D CB 1.477 42.334 40.800 0.095 0.000 1.433 117 D HN 0.601 nan 8.370 nan 0.000 0.492 118 E N -0.234 120.017 120.200 0.086 0.000 2.097 118 E HA -0.335 4.011 4.350 -0.007 0.000 0.196 118 E C 1.381 178.018 176.600 0.062 0.000 1.000 118 E CA 1.475 57.913 56.400 0.063 0.000 0.804 118 E CB 0.159 29.881 29.700 0.037 0.000 0.740 118 E HN 0.632 nan 8.360 nan 0.000 0.454 119 E N -0.569 119.677 120.200 0.077 0.000 2.077 119 E HA -0.233 4.112 4.350 -0.007 0.000 0.193 119 E C 1.973 178.628 176.600 0.092 0.000 0.989 119 E CA 1.129 57.572 56.400 0.072 0.000 0.800 119 E CB -0.278 29.469 29.700 0.078 0.000 0.746 119 E HN 0.396 nan 8.360 nan 0.000 0.452 120 Y N 1.354 121.670 120.300 0.027 0.000 2.200 120 Y HA -0.146 4.397 4.550 -0.011 0.000 0.290 120 Y C 2.093 178.010 175.900 0.029 0.000 1.137 120 Y CA 1.417 59.536 58.100 0.031 0.000 1.163 120 Y CB -0.327 38.159 38.460 0.043 0.000 0.988 120 Y HN 0.014 nan 8.280 nan 0.000 0.518 121 L N -0.023 121.190 121.223 -0.017 0.000 2.081 121 L HA -0.299 4.037 4.340 -0.007 0.000 0.212 121 L C 2.588 179.384 176.870 -0.125 0.000 1.080 121 L CA 1.689 56.481 54.840 -0.081 0.000 0.754 121 L CB -0.550 41.516 42.059 0.011 0.000 0.893 121 L HN 0.215 nan 8.230 nan 0.000 0.433 122 R N -0.117 120.334 120.500 -0.082 0.000 2.081 122 R HA -0.131 4.205 4.340 -0.007 0.000 0.235 122 R C 2.580 178.816 176.300 -0.106 0.000 1.131 122 R CA 1.742 57.798 56.100 -0.074 0.000 0.960 122 R CB -0.708 29.569 30.300 -0.039 0.000 0.856 122 R HN 0.512 nan 8.270 nan 0.000 0.436 123 S N 1.885 117.500 115.700 -0.142 0.000 2.368 123 S HA -0.128 4.338 4.470 -0.007 0.000 0.224 123 S C 2.244 176.728 174.600 -0.193 0.000 1.029 123 S CA 1.279 59.391 58.200 -0.146 0.000 0.988 123 S CB -0.672 62.457 63.200 -0.117 0.000 0.838 123 S HN 0.541 nan 8.310 nan 0.000 0.462 124 I N -0.238 120.132 120.570 -0.334 0.000 2.546 124 I HA 0.068 4.234 4.170 -0.007 0.000 0.255 124 I C 2.288 178.326 176.117 -0.131 0.000 1.163 124 I CA 1.682 62.822 61.300 -0.265 0.000 1.457 124 I CB -0.279 37.501 38.000 -0.368 0.000 1.092 124 I HN 0.157 nan 8.210 nan 0.000 0.434 125 K N 2.099 122.429 120.400 -0.117 0.000 2.057 125 K HA -0.116 4.200 4.320 -0.007 0.000 0.206 125 K C 1.996 178.577 176.600 -0.031 0.000 1.050 125 K CA 1.769 58.020 56.287 -0.060 0.000 0.935 125 K CB -0.244 32.218 32.500 -0.063 0.000 0.715 125 K HN 0.367 nan 8.250 nan 0.000 0.439 126 K N 0.398 120.765 120.400 -0.055 0.000 2.147 126 K HA -0.176 4.139 4.320 -0.007 0.000 0.205 126 K C 2.204 178.811 176.600 0.011 0.000 1.049 126 K CA 1.740 58.002 56.287 -0.041 0.000 0.936 126 K CB -0.075 32.392 32.500 -0.054 0.000 0.722 126 K HN 0.523 nan 8.250 nan 0.000 0.446 127 Q N 0.222 120.014 119.800 -0.012 0.000 2.269 127 Q HA -0.063 4.273 4.340 -0.007 0.000 0.201 127 Q C 1.751 177.762 176.000 0.019 0.000 0.946 127 Q CA 0.676 56.481 55.803 0.004 0.000 0.877 127 Q CB 0.039 28.766 28.738 -0.019 0.000 0.963 127 Q HN 0.083 nan 8.270 nan 0.000 0.472 128 L N 1.209 122.441 121.223 0.015 0.000 2.156 128 L HA -0.001 4.335 4.340 -0.007 0.000 0.208 128 L C 1.349 178.238 176.870 0.032 0.000 1.095 128 L CA 1.095 55.943 54.840 0.013 0.000 0.770 128 L CB -1.533 40.526 42.059 -0.000 0.000 0.914 128 L HN 0.451 nan 8.230 nan 0.000 0.439 129 H N 3.363 122.412 119.070 -0.034 0.000 3.173 129 H HA -0.061 4.492 4.556 -0.006 0.000 0.311 129 H C -1.508 173.806 175.328 -0.024 0.000 0.972 129 H CA -0.379 55.651 56.048 -0.030 0.000 1.384 129 H CB 0.889 30.634 29.762 -0.029 0.000 1.349 129 H HN 0.094 nan 8.280 nan 0.000 0.582 130 P HA 0.167 nan 4.420 nan 0.000 0.257 130 P C -0.530 176.669 177.300 -0.167 0.000 1.737 130 P CA -0.419 62.390 63.100 -0.484 0.000 1.130 130 P CB 0.244 31.561 31.700 -0.639 0.000 1.572 131 S N 1.151 116.791 115.700 -0.100 0.000 2.593 131 S HA 0.201 4.667 4.470 -0.007 0.000 0.269 131 S C 0.526 175.099 174.600 -0.045 0.000 1.334 131 S CA -0.270 57.889 58.200 -0.069 0.000 1.015 131 S CB 0.663 63.827 63.200 -0.059 0.000 0.912 131 S HN 0.060 nan 8.310 nan 0.000 0.541 132 K N 2.037 122.408 120.400 -0.050 0.000 2.276 132 K HA 0.368 4.684 4.320 -0.007 0.000 0.283 132 K C -0.367 176.205 176.600 -0.047 0.000 1.044 132 K CA 0.102 56.365 56.287 -0.040 0.000 0.944 132 K CB 0.463 32.936 32.500 -0.046 0.000 1.012 132 K HN 0.489 nan 8.250 nan 0.000 0.472 133 I N 4.220 124.773 120.570 -0.029 0.000 2.412 133 I HA 0.366 4.532 4.170 -0.007 0.000 0.296 133 I C 0.181 176.293 176.117 -0.009 0.000 0.987 133 I CA -0.778 60.505 61.300 -0.028 0.000 1.180 133 I CB 1.200 39.191 38.000 -0.015 0.000 1.340 133 I HN 0.296 nan 8.210 nan 0.000 0.455 134 I N 6.622 127.180 120.570 -0.020 0.000 2.382 134 I HA 0.291 4.457 4.170 -0.007 0.000 0.286 134 I C -0.742 175.415 176.117 0.067 0.000 1.002 134 I CA -0.687 60.632 61.300 0.031 0.000 1.135 134 I CB 1.882 39.851 38.000 -0.051 0.000 1.288 134 I HN 0.347 nan 8.210 nan 0.000 0.448 135 L N 8.615 129.905 121.223 0.112 0.000 2.295 135 L HA 0.634 4.969 4.340 -0.007 0.000 0.285 135 L C -0.910 175.985 176.870 0.042 0.000 1.035 135 L CA 0.085 54.970 54.840 0.076 0.000 0.806 135 L CB 1.010 43.101 42.059 0.054 0.000 1.214 135 L HN 0.412 nan 8.230 nan 0.000 0.426 136 I N 4.051 124.602 120.570 -0.033 0.000 2.466 136 I HA 0.397 4.563 4.170 -0.007 0.000 0.289 136 I C -0.633 175.335 176.117 -0.248 0.000 1.026 136 I CA -0.435 60.724 61.300 -0.235 0.000 1.078 136 I CB 2.021 39.745 38.000 -0.459 0.000 1.249 136 I HN 0.633 nan 8.210 nan 0.000 0.429 137 S N 3.600 119.196 115.700 -0.173 0.000 2.561 137 S HA 0.428 4.894 4.470 -0.007 0.000 0.303 137 S C -0.653 173.961 174.600 0.024 0.000 1.110 137 S CA -0.363 57.825 58.200 -0.021 0.000 1.034 137 S CB 1.333 64.561 63.200 0.048 0.000 1.010 137 S HN 0.698 nan 8.310 nan 0.000 0.482 138 D N 3.251 123.737 120.400 0.144 0.000 2.692 138 D HA 0.163 4.799 4.640 -0.007 0.000 0.290 138 D C 0.265 176.680 176.300 0.190 0.000 1.455 138 D CA -0.194 53.919 54.000 0.189 0.000 0.796 138 D CB 0.609 41.590 40.800 0.301 0.000 1.131 138 D HN 0.492 nan 8.370 nan 0.000 0.467 139 V N -1.579 118.434 119.914 0.165 0.000 2.872 139 V HA 0.749 4.865 4.120 -0.007 0.000 0.307 139 V C 0.260 176.403 176.094 0.082 0.000 1.072 139 V CA -0.257 62.125 62.300 0.136 0.000 1.148 139 V CB 0.548 32.442 31.823 0.118 0.000 0.954 139 V HN 0.276 nan 8.190 nan 0.000 0.490 140 R N 1.971 122.507 120.500 0.059 0.000 2.604 140 R HA 0.843 5.179 4.340 -0.007 0.000 0.281 140 R C 0.109 176.392 176.300 -0.028 0.000 1.020 140 R CA -0.022 56.084 56.100 0.010 0.000 0.899 140 R CB 0.679 30.998 30.300 0.032 0.000 1.205 140 R HN 1.981 nan 8.270 nan 0.000 0.450 149 S N -0.612 115.023 115.700 -0.108 0.000 2.655 149 S HA 0.342 4.808 4.470 -0.007 0.000 0.265 149 S C 0.882 175.374 174.600 -0.181 0.000 1.240 149 S CA 0.327 58.459 58.200 -0.113 0.000 0.986 149 S CB 0.753 63.894 63.200 -0.100 0.000 0.985 149 S HN 0.401 nan 8.310 nan 0.000 0.562 150 T N 1.140 115.583 114.554 -0.186 0.000 2.915 150 T HA 0.046 4.391 4.350 -0.007 0.000 0.269 150 T C 2.043 176.569 174.700 -0.291 0.000 1.071 150 T CA 1.194 63.136 62.100 -0.262 0.000 1.132 150 T CB -0.771 67.948 68.868 -0.248 0.000 0.878 150 T HN 0.762 nan 8.240 nan 0.000 0.479 151 A N 1.850 124.536 122.820 -0.223 0.000 1.898 151 A HA -0.123 4.193 4.320 -0.007 0.000 0.216 151 A C 2.127 179.573 177.584 -0.231 0.000 1.181 151 A CA 1.510 53.421 52.037 -0.210 0.000 0.620 151 A CB -0.506 18.404 19.000 -0.150 0.000 0.819 151 A HN 0.303 nan 8.150 nan 0.000 0.442 152 D N 0.258 120.525 120.400 -0.221 0.000 2.097 152 D HA -0.119 4.517 4.640 -0.007 0.000 0.195 152 D C 2.063 178.161 176.300 -0.337 0.000 0.989 152 D CA 1.113 54.974 54.000 -0.232 0.000 0.827 152 D CB -0.395 40.289 40.800 -0.193 0.000 0.966 152 D HN 0.431 nan 8.370 nan 0.000 0.456 153 L N 0.451 121.423 121.223 -0.418 0.000 1.990 153 L HA -0.197 4.139 4.340 -0.007 0.000 0.213 153 L C 2.695 179.047 176.870 -0.864 0.000 1.072 153 L CA 0.984 55.403 54.840 -0.702 0.000 0.755 153 L CB -0.728 40.992 42.059 -0.564 0.000 0.889 153 L HN 0.079 nan 8.230 nan 0.000 0.432 154 L N -0.740 120.131 121.223 -0.586 0.000 2.043 154 L HA -0.255 4.081 4.340 -0.007 0.000 0.212 154 L C 2.875 179.555 176.870 -0.316 0.000 1.075 154 L CA 1.479 56.020 54.840 -0.498 0.000 0.752 154 L CB -0.648 41.130 42.059 -0.468 0.000 0.891 154 L HN 0.279 nan 8.230 nan 0.000 0.432 155 S N -0.090 115.440 115.700 -0.283 0.000 2.368 155 S HA -0.172 4.294 4.470 -0.007 0.000 0.225 155 S C 1.661 176.160 174.600 -0.168 0.000 1.030 155 S CA 1.728 59.818 58.200 -0.185 0.000 0.999 155 S CB -0.300 62.799 63.200 -0.167 0.000 0.844 155 S HN 0.493 nan 8.310 nan 0.000 0.459 156 N N -0.778 117.759 118.700 -0.273 0.000 2.084 156 N HA -0.105 4.631 4.740 -0.007 0.000 0.190 156 N C 1.478 176.947 175.510 -0.069 0.000 1.030 156 N CA 1.633 54.555 53.050 -0.213 0.000 0.849 156 N CB -0.280 38.002 38.487 -0.342 0.000 1.012 156 N HN 0.380 nan 8.380 nan 0.000 0.423 157 Y N 1.207 121.494 120.300 -0.022 0.000 2.224 157 Y HA -0.064 4.482 4.550 -0.007 0.000 0.289 157 Y C 2.448 178.363 175.900 0.026 0.000 1.146 157 Y CA 0.445 58.562 58.100 0.029 0.000 1.182 157 Y CB -1.052 37.438 38.460 0.051 0.000 0.983 157 Y HN 0.082 nan 8.280 nan 0.000 0.524 158 A N -0.278 122.613 122.820 0.118 0.000 1.902 158 A HA -0.148 4.168 4.320 -0.007 0.000 0.217 158 A C 2.272 179.894 177.584 0.063 0.000 1.181 158 A CA 1.539 53.623 52.037 0.077 0.000 0.623 158 A CB -1.015 17.995 19.000 0.016 0.000 0.818 158 A HN 0.379 nan 8.150 nan 0.000 0.443 159 L N -0.115 121.135 121.223 0.046 0.000 2.093 159 L HA -0.152 4.183 4.340 -0.007 0.000 0.208 159 L C 2.429 179.341 176.870 0.070 0.000 1.085 159 L CA 2.078 56.947 54.840 0.048 0.000 0.755 159 L CB -0.720 41.360 42.059 0.035 0.000 0.904 159 L HN 0.489 nan 8.230 nan 0.000 0.435 160 Q N -0.644 119.215 119.800 0.099 0.000 2.124 160 Q HA -0.194 4.142 4.340 -0.007 0.000 0.202 160 Q C 1.770 177.815 176.000 0.074 0.000 0.977 160 Q CA 1.615 57.480 55.803 0.103 0.000 0.850 160 Q CB -0.230 28.601 28.738 0.155 0.000 0.901 160 Q HN 0.575 nan 8.270 nan 0.000 0.429 161 N N 0.008 118.756 118.700 0.080 0.000 2.270 161 N HA -0.088 4.648 4.740 -0.007 0.000 0.181 161 N C 1.641 177.166 175.510 0.024 0.000 1.016 161 N CA 0.553 53.635 53.050 0.053 0.000 0.870 161 N CB -0.198 38.333 38.487 0.074 0.000 0.979 161 N HN 0.004 nan 8.380 nan 0.000 0.431 162 V N 0.973 120.906 119.914 0.030 0.000 2.667 162 V HA -0.045 4.071 4.120 -0.007 0.000 0.252 162 V C 2.047 178.145 176.094 0.006 0.000 1.065 162 V CA 0.957 63.266 62.300 0.015 0.000 1.083 162 V CB -0.254 31.583 31.823 0.023 0.000 0.692 162 V HN 0.245 nan 8.190 nan 0.000 0.468 163 M N -0.909 118.702 119.600 0.019 0.000 2.086 163 M HA -0.166 4.310 4.480 -0.007 0.000 0.261 163 M C 2.027 178.311 176.300 -0.027 0.000 1.067 163 M CA 2.114 57.423 55.300 0.015 0.000 1.116 163 M CB -0.375 32.248 32.600 0.040 0.000 1.348 163 M HN 0.260 nan 8.290 nan 0.000 0.407 164 I N -0.302 120.239 120.570 -0.049 0.000 2.252 164 I HA -0.250 3.916 4.170 -0.007 0.000 0.245 164 I C 2.494 178.519 176.117 -0.154 0.000 1.102 164 I CA 1.403 62.619 61.300 -0.139 0.000 1.385 164 I CB -0.380 37.520 38.000 -0.166 0.000 1.064 164 I HN 0.314 nan 8.210 nan 0.000 0.414 165 S N 0.834 116.479 115.700 -0.092 0.000 2.387 165 S HA -0.031 4.435 4.470 -0.007 0.000 0.226 165 S C 1.942 176.502 174.600 -0.068 0.000 1.026 165 S CA 0.834 58.986 58.200 -0.080 0.000 0.972 165 S CB -0.552 62.620 63.200 -0.048 0.000 0.814 165 S HN 0.382 nan 8.310 nan 0.000 0.477 166 I N 0.566 121.104 120.570 -0.053 0.000 2.339 166 I HA -0.021 4.145 4.170 -0.007 0.000 0.245 166 I C 1.953 178.037 176.117 -0.054 0.000 1.096 166 I CA 0.592 61.865 61.300 -0.046 0.000 1.408 166 I CB -0.255 37.727 38.000 -0.031 0.000 1.092 166 I HN 0.216 nan 8.210 nan 0.000 0.423 167 L N 0.311 121.501 121.223 -0.055 0.000 2.156 167 L HA -0.070 4.266 4.340 -0.007 0.000 0.208 167 L C 1.053 177.882 176.870 -0.069 0.000 1.095 167 L CA 1.034 55.843 54.840 -0.052 0.000 0.770 167 L CB -1.450 40.586 42.059 -0.038 0.000 0.914 167 L HN 0.439 nan 8.230 nan 0.000 0.439 168 N N 0.381 119.014 118.700 -0.113 0.000 2.671 168 N HA -0.130 4.605 4.740 -0.007 0.000 0.261 168 N C -2.201 173.232 175.510 -0.128 0.000 1.053 168 N CA -0.128 52.832 53.050 -0.149 0.000 0.732 168 N CB -0.151 38.282 38.487 -0.091 0.000 0.887 168 N HN 0.201 nan 8.380 nan 0.000 0.546 169 P HA 0.057 nan 4.420 nan 0.000 0.274 169 P C 1.149 178.482 177.300 0.054 0.000 1.246 169 P CA -0.263 62.811 63.100 -0.043 0.000 0.795 169 P CB 1.015 32.714 31.700 -0.001 0.000 1.006 170 V N -2.747 117.242 119.914 0.126 0.000 3.235 170 V HA 0.469 4.585 4.120 -0.007 0.000 0.259 170 V C 0.649 176.915 176.094 0.287 0.000 1.133 170 V CA 1.016 63.423 62.300 0.179 0.000 1.128 170 V CB -0.932 30.930 31.823 0.064 0.000 0.757 170 V HN 0.769 nan 8.190 nan 0.000 0.469 171 A N 0.043 123.064 122.820 0.336 0.000 2.601 171 A HA 0.838 5.154 4.320 -0.007 0.000 0.291 171 A C -0.520 177.338 177.584 0.456 0.000 1.075 171 A CA 0.128 52.377 52.037 0.353 0.000 0.671 171 A CB 1.351 20.470 19.000 0.198 0.000 1.277 171 A HN 1.362 nan 8.150 nan 0.000 0.417 172 S N -0.435 115.517 115.700 0.419 0.000 2.537 172 S HA 0.790 5.256 4.470 -0.007 0.000 0.271 172 S C -0.882 173.550 174.600 -0.279 0.000 1.148 172 S CA -0.009 58.300 58.200 0.182 0.000 0.868 172 S CB 1.475 64.823 63.200 0.247 0.000 1.115 172 S HN 2.036 nan 8.310 nan 0.000 0.461 173 S N 2.083 117.470 115.700 -0.522 0.000 2.605 173 S HA 0.720 5.186 4.470 -0.007 0.000 0.308 173 S C -1.109 173.324 174.600 -0.279 0.000 1.113 173 S CA -0.716 57.070 58.200 -0.690 0.000 1.049 173 S CB -0.000 62.574 63.200 -1.042 0.000 1.001 173 S HN 0.709 nan 8.310 nan 0.000 0.480 174 L N 3.904 125.038 121.223 -0.148 0.000 2.362 174 L HA 0.575 4.911 4.340 -0.007 0.000 0.271 174 L C 0.092 176.995 176.870 0.055 0.000 1.002 174 L CA -1.026 53.799 54.840 -0.025 0.000 0.818 174 L CB 1.931 43.992 42.059 0.003 0.000 1.298 174 L HN 0.568 nan 8.230 nan 0.000 0.420 175 K N 2.542 123.013 120.400 0.119 0.000 2.401 175 K HA 0.082 4.398 4.320 -0.007 0.000 0.278 175 K C -1.334 175.459 176.600 0.321 0.000 1.018 175 K CA -0.066 56.330 56.287 0.182 0.000 0.981 175 K CB 0.866 33.477 32.500 0.186 0.000 0.933 175 K HN 0.660 nan 8.250 nan 0.000 0.477 176 W N 6.496 127.796 121.300 0.001 0.000 2.934 176 W HA 0.274 4.929 4.660 -0.009 0.000 0.333 176 W C -1.668 174.781 176.519 -0.118 0.000 1.035 176 W CA -0.832 56.447 57.345 -0.110 0.000 1.256 176 W CB 1.099 30.449 29.460 -0.185 0.000 1.306 176 W HN 0.530 nan 8.180 nan 0.000 0.430 177 R N 5.676 125.840 120.500 -0.560 0.000 2.502 177 R HA 0.292 4.628 4.340 -0.007 0.000 0.298 177 R C -0.866 174.802 176.300 -1.053 0.000 1.018 177 R CA -0.329 55.299 56.100 -0.786 0.000 0.899 177 R CB 1.545 31.658 30.300 -0.312 0.000 1.181 177 R HN 0.553 nan 8.270 nan 0.000 0.444 178 C N 6.146 124.548 119.300 -1.497 0.000 2.653 178 C HA 0.294 4.750 4.460 -0.007 0.000 0.421 178 C C -1.887 172.830 174.990 -0.455 0.000 1.334 178 C CA -1.184 57.232 59.018 -1.002 0.000 1.885 178 C CB 0.036 27.165 27.740 -1.019 0.000 2.645 178 C HN 0.573 nan 8.230 nan 0.000 0.601 179 P HA 0.090 nan 4.420 nan 0.000 0.267 179 P C -0.698 176.552 177.300 -0.083 0.000 1.200 179 P CA 0.262 63.215 63.100 -0.246 0.000 0.772 179 P CB 0.185 31.822 31.700 -0.105 0.000 0.855 180 F N 3.638 123.639 119.950 0.086 0.000 2.484 180 F HA 0.119 4.644 4.527 -0.004 0.000 0.360 180 F C -0.710 175.206 175.800 0.194 0.000 1.101 180 F CA -1.964 56.075 58.000 0.064 0.000 1.251 180 F CB -0.803 38.171 39.000 -0.043 0.000 1.132 180 F HN 0.368 nan 8.300 nan 0.000 0.570 181 P HA -0.239 nan 4.420 nan 0.000 0.217 181 P C 0.811 178.265 177.300 0.256 0.000 1.151 181 P CA 1.886 65.136 63.100 0.251 0.000 0.849 181 P CB -0.037 31.723 31.700 0.100 0.000 0.787 182 D N -0.824 119.700 120.400 0.208 0.000 2.378 182 D HA -0.129 4.507 4.640 -0.007 0.000 0.227 182 D C 1.029 177.437 176.300 0.180 0.000 1.012 182 D CA 0.577 54.675 54.000 0.164 0.000 0.905 182 D CB -0.643 40.222 40.800 0.109 0.000 0.895 182 D HN 0.317 nan 8.370 nan 0.000 0.532 183 Q N -0.696 119.245 119.800 0.234 0.000 2.089 183 Q HA 0.096 4.432 4.340 -0.007 0.000 0.248 183 Q C -0.557 175.535 176.000 0.154 0.000 0.828 183 Q CA -0.563 55.336 55.803 0.160 0.000 1.102 183 Q CB 0.676 29.491 28.738 0.128 0.000 1.221 183 Q HN 0.313 nan 8.270 nan 0.000 0.455 184 W N 0.902 122.235 121.300 0.055 0.000 2.210 184 W HA 0.112 4.772 4.660 0.001 0.000 0.330 184 W C -0.028 176.520 176.519 0.048 0.000 1.334 184 W CA 0.717 58.099 57.345 0.063 0.000 1.227 184 W CB 0.564 30.070 29.460 0.077 0.000 1.178 184 W HN 0.259 nan 8.180 nan 0.000 0.560 185 I N 3.038 123.234 120.570 -0.625 0.000 3.518 185 I HA 0.024 4.189 4.170 -0.007 0.000 0.260 185 I C -0.244 175.702 176.117 -0.285 0.000 1.148 185 I CA 0.598 61.700 61.300 -0.330 0.000 1.440 185 I CB 0.477 38.290 38.000 -0.311 0.000 1.485 185 I HN 0.210 nan 8.210 nan 0.000 0.456 186 K N -0.019 120.088 120.400 -0.490 0.000 2.575 186 K HA 0.373 4.689 4.320 -0.007 0.000 0.279 186 K C -1.819 174.853 176.600 0.120 0.000 0.969 186 K CA -0.888 55.368 56.287 -0.052 0.000 0.868 186 K CB 1.309 33.817 32.500 0.013 0.000 1.457 186 K HN -0.293 nan 8.250 nan 0.000 0.426 187 D N 0.971 121.647 120.400 0.461 0.000 2.382 187 D HA 0.391 5.027 4.640 -0.007 0.000 0.240 187 D C -0.362 176.194 176.300 0.426 0.000 1.146 187 D CA 0.349 54.665 54.000 0.527 0.000 0.897 187 D CB 0.294 41.279 40.800 0.309 0.000 1.197 187 D HN 0.462 nan 8.370 nan 0.000 0.432 188 F N -1.224 118.779 119.950 0.088 0.000 2.789 188 F HA 0.573 5.098 4.527 -0.004 0.000 0.319 188 F C -1.729 173.999 175.800 -0.120 0.000 1.168 188 F CA -1.375 56.664 58.000 0.066 0.000 0.934 188 F CB 0.672 39.727 39.000 0.091 0.000 1.375 188 F HN 0.102 nan 8.300 nan 0.000 0.480 189 Y N 2.027 122.386 120.300 0.097 0.000 2.409 189 Y HA 0.740 5.285 4.550 -0.009 0.000 0.339 189 Y C 0.167 176.034 175.900 -0.054 0.000 1.033 189 Y CA -1.193 56.875 58.100 -0.054 0.000 1.094 189 Y CB 1.845 40.309 38.460 0.007 0.000 1.210 189 Y HN 0.718 nan 8.280 nan 0.000 0.456 190 I N 0.277 120.775 120.570 -0.120 0.000 2.892 190 I HA 0.759 4.925 4.170 -0.007 0.000 0.306 190 I C -3.057 172.983 176.117 -0.128 0.000 1.078 190 I CA -3.118 58.037 61.300 -0.242 0.000 1.032 190 I CB 2.446 39.990 38.000 -0.760 0.000 1.229 190 I HN 0.258 nan 8.210 nan 0.000 0.435 191 P HA 0.058 nan 4.420 nan 0.000 0.272 191 P C -1.014 176.268 177.300 -0.030 0.000 1.223 191 P CA 0.109 63.217 63.100 0.012 0.000 0.784 191 P CB 0.277 32.023 31.700 0.076 0.000 0.923 192 H N 1.517 120.566 119.070 -0.035 0.000 2.722 192 H HA 0.472 5.023 4.556 -0.008 0.000 0.328 192 H C 0.057 175.341 175.328 -0.073 0.000 1.067 192 H CA 0.472 56.486 56.048 -0.056 0.000 1.447 192 H CB 0.081 29.828 29.762 -0.024 0.000 1.469 192 H HN 0.607 nan 8.280 nan 0.000 0.544 193 G N 3.572 111.987 108.800 -0.641 0.000 2.488 193 G HA2 0.059 4.015 3.960 -0.007 0.000 0.301 193 G HA3 0.059 4.015 3.960 -0.007 0.000 0.301 193 G C -1.525 173.183 174.900 -0.319 0.000 1.339 193 G CA -1.145 43.691 45.100 -0.440 0.000 0.803 193 G HN 0.658 nan 8.290 nan 0.000 0.482 194 N N 0.890 119.519 118.700 -0.119 0.000 2.472 194 N HA 0.386 5.122 4.740 -0.007 0.000 0.277 194 N C -0.380 175.284 175.510 0.255 0.000 1.081 194 N CA -0.522 52.551 53.050 0.040 0.000 0.973 194 N CB 1.113 39.620 38.487 0.034 0.000 1.105 194 N HN 0.147 nan 8.380 nan 0.000 0.470 195 K N 2.555 123.182 120.400 0.379 0.000 2.142 195 K HA 0.092 4.408 4.320 -0.007 0.000 0.250 195 K C -0.214 176.662 176.600 0.461 0.000 1.148 195 K CA -0.024 56.514 56.287 0.417 0.000 1.040 195 K CB -0.003 32.790 32.500 0.488 0.000 1.569 195 K HN 0.636 nan 8.250 nan 0.000 0.361 196 M N 3.882 123.690 119.600 0.347 0.000 2.246 196 M HA -0.001 4.475 4.480 -0.007 0.000 0.350 196 M C -0.699 175.639 176.300 0.064 0.000 1.406 196 M CA -0.341 55.010 55.300 0.086 0.000 1.089 196 M CB 0.328 33.026 32.600 0.163 0.000 1.782 196 M HN 0.203 nan 8.290 nan 0.000 0.457 197 L N 5.196 126.416 121.223 -0.005 0.000 2.418 197 L HA 0.238 4.574 4.340 -0.007 0.000 0.265 197 L C -0.029 176.892 176.870 0.085 0.000 1.143 197 L CA 0.449 55.355 54.840 0.109 0.000 0.809 197 L CB 1.208 43.359 42.059 0.154 0.000 1.124 197 L HN 0.635 nan 8.230 nan 0.000 0.456 198 Q N 4.324 124.179 119.800 0.092 0.000 2.381 198 Q HA 0.369 4.705 4.340 -0.007 0.000 0.263 198 Q C -2.227 173.748 176.000 -0.042 0.000 1.030 198 Q CA -1.827 53.969 55.803 -0.012 0.000 0.772 198 Q CB 1.681 30.428 28.738 0.016 0.000 1.232 198 Q HN 0.386 nan 8.270 nan 0.000 0.476 199 P HA 0.035 nan 4.420 nan 0.000 0.272 199 P C -0.366 176.908 177.300 -0.044 0.000 1.223 199 P CA -0.022 62.925 63.100 -0.255 0.000 0.784 199 P CB 0.413 31.835 31.700 -0.463 0.000 0.923 200 F N -2.861 117.042 119.950 -0.079 0.000 3.034 200 F HA -0.248 4.274 4.527 -0.007 0.000 0.286 200 F C 1.057 176.830 175.800 -0.045 0.000 0.804 200 F CA 0.684 58.642 58.000 -0.071 0.000 1.161 200 F CB -2.382 36.555 39.000 -0.106 0.000 1.317 200 F HN 0.397 nan 8.300 nan 0.000 0.453 201 A N -0.520 122.330 122.820 0.049 0.000 2.346 201 A HA 0.622 4.938 4.320 -0.007 0.000 0.252 201 A C -1.842 175.760 177.584 0.029 0.000 1.089 201 A CA -1.164 50.899 52.037 0.043 0.000 0.797 201 A CB -0.010 19.008 19.000 0.030 0.000 1.047 201 A HN 0.001 nan 8.150 nan 0.000 0.494 202 P HA 0.077 nan 4.420 nan 0.000 0.268 202 P C 0.853 178.142 177.300 -0.018 0.000 1.208 202 P CA 0.251 63.373 63.100 0.037 0.000 0.777 202 P CB 0.483 32.225 31.700 0.069 0.000 0.875 203 S N 0.774 116.438 115.700 -0.060 0.000 2.399 203 S HA -0.235 4.231 4.470 -0.007 0.000 0.235 203 S C 0.835 175.094 174.600 -0.569 0.000 1.063 203 S CA 1.859 59.893 58.200 -0.277 0.000 1.070 203 S CB -0.871 62.195 63.200 -0.225 0.000 0.904 203 S HN 0.555 nan 8.310 nan 0.000 0.456 204 Y N 0.447 120.787 120.300 0.067 0.000 2.706 204 Y HA 0.448 4.994 4.550 -0.007 0.000 0.255 204 Y C 0.767 176.739 175.900 0.121 0.000 1.163 204 Y CA -0.702 57.464 58.100 0.109 0.000 1.174 204 Y CB 0.126 38.695 38.460 0.182 0.000 1.200 204 Y HN 0.064 nan 8.280 nan 0.000 0.544 205 S N 0.853 116.638 115.700 0.140 0.000 2.562 205 S HA 0.409 4.875 4.470 -0.007 0.000 0.281 205 S C 1.135 175.806 174.600 0.118 0.000 1.333 205 S CA 0.291 58.568 58.200 0.130 0.000 1.052 205 S CB 0.949 64.198 63.200 0.081 0.000 0.884 205 S HN 0.435 nan 8.310 nan 0.000 0.506 206 A N 3.543 126.435 122.820 0.119 0.000 2.500 206 A HA 0.314 4.630 4.320 -0.007 0.000 0.267 206 A C 0.529 178.077 177.584 -0.059 0.000 1.290 206 A CA -0.370 51.712 52.037 0.075 0.000 0.928 206 A CB -0.175 18.904 19.000 0.132 0.000 1.066 206 A HN 0.859 nan 8.150 nan 0.000 0.516 207 E N 1.215 121.395 120.200 -0.034 0.000 2.331 207 E HA 0.477 4.823 4.350 -0.007 0.000 0.272 207 E C -0.065 176.520 176.600 -0.026 0.000 1.036 207 E CA -0.262 56.093 56.400 -0.074 0.000 0.864 207 E CB 0.473 30.166 29.700 -0.011 0.000 1.035 207 E HN 0.595 nan 8.360 nan 0.000 0.408 208 M N 1.938 121.521 119.600 -0.028 0.000 2.948 208 M HA 0.636 5.112 4.480 -0.007 0.000 0.278 208 M C -1.236 175.137 176.300 0.121 0.000 1.293 208 M CA -1.176 54.166 55.300 0.069 0.000 0.777 208 M CB 1.839 34.511 32.600 0.120 0.000 1.713 208 M HN 0.141 nan 8.290 nan 0.000 0.444 209 R N 1.258 121.844 120.500 0.144 0.000 2.599 209 R HA 0.679 5.015 4.340 -0.007 0.000 0.295 209 R C -1.615 174.764 176.300 0.132 0.000 0.963 209 R CA -0.851 55.320 56.100 0.118 0.000 0.883 209 R CB 1.641 31.971 30.300 0.051 0.000 1.171 209 R HN 0.742 nan 8.270 nan 0.000 0.450 210 L N 3.753 125.018 121.223 0.070 0.000 2.255 210 L HA 0.412 4.748 4.340 -0.007 0.000 0.289 210 L C -0.847 175.973 176.870 -0.082 0.000 1.046 210 L CA -0.196 54.642 54.840 -0.003 0.000 0.816 210 L CB 0.545 42.534 42.059 -0.116 0.000 1.197 210 L HN 0.468 nan 8.230 nan 0.000 0.427 211 L N 4.590 125.790 121.223 -0.038 0.000 2.282 211 L HA 0.637 4.973 4.340 -0.007 0.000 0.288 211 L C -0.094 176.743 176.870 -0.056 0.000 1.033 211 L CA -0.291 54.511 54.840 -0.064 0.000 0.807 211 L CB 1.292 43.429 42.059 0.131 0.000 1.209 211 L HN 0.595 nan 8.230 nan 0.000 0.423 212 S N 3.837 119.491 115.700 -0.076 0.000 2.549 212 S HA 0.694 5.160 4.470 -0.007 0.000 0.280 212 S C -0.609 173.805 174.600 -0.309 0.000 1.109 212 S CA -0.592 57.458 58.200 -0.250 0.000 0.905 212 S CB 2.502 65.464 63.200 -0.397 0.000 1.081 212 S HN 0.394 nan 8.310 nan 0.000 0.477 213 I N 2.299 122.612 120.570 -0.429 0.000 2.466 213 I HA 0.339 4.505 4.170 -0.007 0.000 0.289 213 I C -1.572 174.281 176.117 -0.439 0.000 1.026 213 I CA -0.692 60.433 61.300 -0.292 0.000 1.078 213 I CB 1.478 39.414 38.000 -0.107 0.000 1.249 213 I HN 0.635 nan 8.210 nan 0.000 0.429 214 Y N 4.393 124.720 120.300 0.045 0.000 2.454 214 Y HA 0.324 4.871 4.550 -0.005 0.000 0.345 214 Y C 0.699 176.618 175.900 0.031 0.000 0.970 214 Y CA -0.499 57.624 58.100 0.038 0.000 1.204 214 Y CB 0.890 39.369 38.460 0.030 0.000 1.122 214 Y HN 0.401 nan 8.280 nan 0.000 0.514 215 T N 2.244 116.870 114.554 0.120 0.000 2.928 215 T HA 0.578 4.924 4.350 -0.007 0.000 0.284 215 T C 0.782 175.534 174.700 0.087 0.000 1.008 215 T CA 0.085 62.234 62.100 0.083 0.000 1.057 215 T CB 1.276 70.174 68.868 0.050 0.000 1.018 215 T HN 1.056 nan 8.240 nan 0.000 0.493 216 G N 2.009 110.845 108.800 0.061 0.000 2.598 216 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.269 216 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.269 216 G C 0.307 175.240 174.900 0.054 0.000 1.289 216 G CA 0.494 45.623 45.100 0.048 0.000 0.926 216 G HN 0.916 nan 8.290 nan 0.000 0.567 217 E N 0.128 120.352 120.200 0.039 0.000 2.558 217 E HA 0.206 4.551 4.350 -0.007 0.000 0.205 217 E C 0.273 176.892 176.600 0.031 0.000 1.006 217 E CA -0.211 56.207 56.400 0.029 0.000 0.961 217 E CB 0.087 29.795 29.700 0.014 0.000 1.044 217 E HN 0.453 nan 8.360 nan 0.000 0.465 218 N N 1.593 120.324 118.700 0.052 0.000 2.476 218 N HA 0.411 5.147 4.740 -0.007 0.000 0.275 218 N C -0.829 174.738 175.510 0.096 0.000 1.190 218 N CA -0.316 52.766 53.050 0.053 0.000 0.977 218 N CB 1.271 39.785 38.487 0.045 0.000 1.200 218 N HN 0.098 nan 8.380 nan 0.000 0.515 219 M N 0.975 120.624 119.600 0.082 0.000 2.183 219 M HA 0.332 4.808 4.480 -0.007 0.000 0.277 219 M C -1.544 174.813 176.300 0.095 0.000 0.995 219 M CA -0.679 54.696 55.300 0.125 0.000 0.969 219 M CB 1.364 33.998 32.600 0.057 0.000 1.659 219 M HN 0.524 nan 8.290 nan 0.000 0.462 220 R N 4.806 125.381 120.500 0.126 0.000 2.294 220 R HA 0.778 5.114 4.340 -0.007 0.000 0.319 220 R C -1.824 174.549 176.300 0.121 0.000 0.984 220 R CA -0.289 55.860 56.100 0.081 0.000 0.861 220 R CB 1.034 31.348 30.300 0.023 0.000 1.104 220 R HN 0.793 nan 8.270 nan 0.000 0.451 221 L N 2.325 123.611 121.223 0.104 0.000 2.304 221 L HA 0.679 5.015 4.340 -0.007 0.000 0.268 221 L C -0.247 176.749 176.870 0.210 0.000 1.010 221 L CA -1.083 53.854 54.840 0.161 0.000 0.813 221 L CB 2.333 44.491 42.059 0.165 0.000 1.315 221 L HN 0.840 nan 8.230 nan 0.000 0.445 222 T N -2.102 112.574 114.554 0.203 0.000 2.952 222 T HA 0.401 4.747 4.350 -0.007 0.000 0.305 222 T C -0.718 173.849 174.700 -0.221 0.000 1.064 222 T CA -0.902 61.242 62.100 0.072 0.000 1.008 222 T CB 1.893 70.778 68.868 0.029 0.000 1.078 222 T HN 0.565 nan 8.240 nan 0.000 0.459 223 R N 1.441 121.653 120.500 -0.480 0.000 2.490 223 R HA 0.577 4.912 4.340 -0.007 0.000 0.280 223 R C -0.720 175.284 176.300 -0.494 0.000 1.077 223 R CA -0.539 54.997 56.100 -0.939 0.000 1.065 223 R CB 0.831 30.651 30.300 -0.798 0.000 1.003 223 R HN 0.627 nan 8.270 nan 0.000 0.470 224 V N 4.768 124.357 119.914 -0.541 0.000 2.487 224 V HA 0.485 4.601 4.120 -0.007 0.000 0.298 224 V C -0.393 175.669 176.094 -0.052 0.000 1.028 224 V CA -0.148 61.974 62.300 -0.298 0.000 0.860 224 V CB 1.730 33.308 31.823 -0.408 0.000 0.991 224 V HN 1.045 nan 8.190 nan 0.000 0.427 225 T N 2.592 117.106 114.554 -0.066 0.000 2.927 225 T HA 0.412 4.758 4.350 -0.007 0.000 0.286 225 T C 0.895 175.093 174.700 -0.836 0.000 1.040 225 T CA -0.265 61.722 62.100 -0.187 0.000 1.010 225 T CB 1.645 70.411 68.868 -0.169 0.000 1.177 225 T HN 0.682 nan 8.240 nan 0.000 0.546 226 K N 0.153 119.771 120.400 -1.304 0.000 2.148 226 K HA -0.117 4.198 4.320 -0.007 0.000 0.204 226 K C 2.317 178.534 176.600 -0.639 0.000 1.050 226 K CA 1.686 57.048 56.287 -1.542 0.000 0.942 226 K CB -0.523 31.247 32.500 -1.217 0.000 0.724 226 K HN 0.716 nan 8.250 nan 0.000 0.446 227 S N 0.846 116.306 115.700 -0.400 0.000 2.382 227 S HA -0.144 4.322 4.470 -0.007 0.000 0.228 227 S C 1.432 175.940 174.600 -0.154 0.000 1.027 227 S CA 1.317 59.390 58.200 -0.211 0.000 0.991 227 S CB -0.260 62.852 63.200 -0.146 0.000 0.823 227 S HN 0.278 nan 8.310 nan 0.000 0.469 228 D N 2.499 122.802 120.400 -0.161 0.000 2.117 228 D HA 0.060 4.696 4.640 -0.007 0.000 0.198 228 D C 2.324 178.675 176.300 0.084 0.000 0.982 228 D CA 1.403 55.374 54.000 -0.048 0.000 0.828 228 D CB -0.698 40.116 40.800 0.023 0.000 0.967 228 D HN 0.547 nan 8.370 nan 0.000 0.464 229 A N 0.833 123.653 122.820 -0.000 0.000 1.940 229 A HA -0.151 4.165 4.320 -0.007 0.000 0.219 229 A C 2.534 180.193 177.584 0.125 0.000 1.176 229 A CA 1.276 53.393 52.037 0.133 0.000 0.631 229 A CB -0.709 18.294 19.000 0.005 0.000 0.814 229 A HN 0.157 nan 8.150 nan 0.000 0.446 230 V N 0.843 120.763 119.914 0.010 0.000 2.427 230 V HA -0.263 3.853 4.120 -0.007 0.000 0.248 230 V C 2.407 178.545 176.094 0.073 0.000 1.051 230 V CA 2.085 64.404 62.300 0.033 0.000 1.048 230 V CB -1.021 30.791 31.823 -0.019 0.000 0.666 230 V HN 0.765 nan 8.190 nan 0.000 0.456 231 N N -0.657 118.073 118.700 0.051 0.000 2.106 231 N HA -0.206 4.530 4.740 -0.007 0.000 0.188 231 N C 2.045 177.662 175.510 0.178 0.000 1.029 231 N CA 1.558 54.645 53.050 0.061 0.000 0.848 231 N CB -0.166 38.314 38.487 -0.013 0.000 1.007 231 N HN 0.458 nan 8.380 nan 0.000 0.423 232 Y N 1.702 122.103 120.300 0.168 0.000 2.114 232 Y HA -0.227 4.319 4.550 -0.006 0.000 0.282 232 Y C 2.659 178.657 175.900 0.164 0.000 1.165 232 Y CA 1.842 60.000 58.100 0.098 0.000 1.148 232 Y CB -0.665 37.705 38.460 -0.150 0.000 0.972 232 Y HN 0.278 nan 8.280 nan 0.000 0.504 233 E N 0.353 120.732 120.200 0.298 0.000 2.058 233 E HA -0.247 4.099 4.350 -0.007 0.000 0.194 233 E C 1.930 178.688 176.600 0.262 0.000 0.997 233 E CA 1.717 58.242 56.400 0.209 0.000 0.801 233 E CB -0.076 29.690 29.700 0.110 0.000 0.746 233 E HN 0.438 nan 8.360 nan 0.000 0.450 234 K N -0.139 120.403 120.400 0.236 0.000 2.116 234 K HA -0.049 4.266 4.320 -0.007 0.000 0.203 234 K C 2.268 179.026 176.600 0.263 0.000 1.052 234 K CA 0.713 57.147 56.287 0.245 0.000 0.952 234 K CB 0.084 32.670 32.500 0.143 0.000 0.729 234 K HN -0.023 nan 8.250 nan 0.000 0.446 235 K N 0.560 121.101 120.400 0.236 0.000 2.025 235 K HA 0.004 4.320 4.320 -0.007 0.000 0.207 235 K C 2.056 178.797 176.600 0.235 0.000 1.049 235 K CA 1.116 57.508 56.287 0.174 0.000 0.933 235 K CB -0.132 32.403 32.500 0.058 0.000 0.714 235 K HN 0.127 nan 8.250 nan 0.000 0.438 236 M N -0.276 119.526 119.600 0.338 0.000 2.159 236 M HA -0.143 4.333 4.480 -0.007 0.000 0.263 236 M C 2.172 178.600 176.300 0.213 0.000 1.063 236 M CA 1.269 56.726 55.300 0.261 0.000 1.110 236 M CB -0.967 31.802 32.600 0.281 0.000 1.374 236 M HN 0.071 nan 8.290 nan 0.000 0.411 237 Y N 0.188 120.613 120.300 0.208 0.000 2.242 237 Y HA -0.285 4.261 4.550 -0.007 0.000 0.291 237 Y C 2.565 178.573 175.900 0.181 0.000 1.137 237 Y CA 1.567 59.812 58.100 0.243 0.000 1.181 237 Y CB -0.674 37.961 38.460 0.291 0.000 0.989 237 Y HN 0.271 nan 8.280 nan 0.000 0.527 238 Y N -0.070 120.212 120.300 -0.030 0.000 2.145 238 Y HA -0.226 4.319 4.550 -0.007 0.000 0.286 238 Y C 2.249 178.038 175.900 -0.185 0.000 1.145 238 Y CA 1.817 59.846 58.100 -0.119 0.000 1.148 238 Y CB -0.991 37.430 38.460 -0.065 0.000 0.981 238 Y HN 0.198 nan 8.280 nan 0.000 0.507 239 L N 1.255 122.191 121.223 -0.479 0.000 2.012 239 L HA -0.258 4.078 4.340 -0.007 0.000 0.210 239 L C 1.963 178.564 176.870 -0.449 0.000 1.073 239 L CA 2.326 56.845 54.840 -0.535 0.000 0.748 239 L CB -1.076 40.816 42.059 -0.279 0.000 0.891 239 L HN 0.249 nan 8.230 nan 0.000 0.431 240 N N -0.185 118.318 118.700 -0.328 0.000 2.106 240 N HA -0.195 4.541 4.740 -0.007 0.000 0.188 240 N C 1.875 177.124 175.510 -0.434 0.000 1.029 240 N CA 1.485 54.314 53.050 -0.369 0.000 0.848 240 N CB -0.308 37.999 38.487 -0.301 0.000 1.007 240 N HN 0.289 nan 8.380 nan 0.000 0.423 241 K N 0.806 120.956 120.400 -0.417 0.000 2.031 241 K HA 0.069 4.384 4.320 -0.007 0.000 0.205 241 K C 1.671 178.114 176.600 -0.262 0.000 1.049 241 K CA 0.911 57.020 56.287 -0.297 0.000 0.939 241 K CB -0.071 32.130 32.500 -0.497 0.000 0.717 241 K HN 0.005 nan 8.250 nan 0.000 0.438 242 I N -0.199 120.154 120.570 -0.361 0.000 2.594 242 I HA -0.063 4.103 4.170 -0.007 0.000 0.237 242 I C 2.225 178.117 176.117 -0.375 0.000 1.071 242 I CA 0.602 61.711 61.300 -0.318 0.000 1.427 242 I CB -1.172 36.647 38.000 -0.301 0.000 1.218 242 I HN -0.094 nan 8.210 nan 0.000 0.444 243 V N 1.755 121.325 119.914 -0.573 0.000 2.233 243 V HA -0.247 3.869 4.120 -0.007 0.000 0.247 243 V C 2.553 178.228 176.094 -0.699 0.000 1.050 243 V CA 1.848 63.770 62.300 -0.630 0.000 1.010 243 V CB -0.965 30.434 31.823 -0.707 0.000 0.637 243 V HN 0.362 nan 8.190 nan 0.000 0.444 244 R N 0.572 120.707 120.500 -0.607 0.000 2.293 244 R HA -0.063 4.272 4.340 -0.007 0.000 0.219 244 R C 1.438 177.635 176.300 -0.171 0.000 1.091 244 R CA 0.837 56.725 56.100 -0.355 0.000 1.004 244 R CB -0.351 29.805 30.300 -0.241 0.000 0.865 244 R HN 0.539 nan 8.270 nan 0.000 0.469 245 N N 0.536 119.118 118.700 -0.196 0.000 2.268 245 N HA 0.009 4.745 4.740 -0.007 0.000 0.204 245 N C -0.413 175.060 175.510 -0.062 0.000 1.124 245 N CA 0.359 53.348 53.050 -0.102 0.000 0.838 245 N CB 0.490 38.916 38.487 -0.101 0.000 0.994 245 N HN -0.004 nan 8.380 nan 0.000 0.489 246 K N 0.879 121.236 120.400 -0.071 0.000 2.144 246 K HA 0.314 4.629 4.320 -0.007 0.000 0.270 246 K C -0.189 176.429 176.600 0.030 0.000 1.005 246 K CA -0.537 55.729 56.287 -0.035 0.000 0.932 246 K CB 2.067 34.522 32.500 -0.075 0.000 1.021 246 K HN -0.292 nan 8.250 nan 0.000 0.462 247 V N 3.288 123.209 119.914 0.011 0.000 2.294 247 V HA 0.096 4.212 4.120 -0.007 0.000 0.272 247 V C 0.008 176.091 176.094 -0.018 0.000 1.027 247 V CA -0.924 61.392 62.300 0.028 0.000 0.823 247 V CB 1.238 33.078 31.823 0.027 0.000 1.030 247 V HN 0.386 nan 8.190 nan 0.000 0.457 248 V N 6.619 126.499 119.914 -0.057 0.000 2.324 248 V HA -0.019 4.097 4.120 -0.007 0.000 0.244 248 V C 1.566 177.624 176.094 -0.061 0.000 1.144 248 V CA 0.465 62.652 62.300 -0.188 0.000 1.158 248 V CB 0.494 31.964 31.823 -0.588 0.000 1.254 248 V HN 0.853 nan 8.190 nan 0.000 0.492 249 V N 2.321 122.208 119.914 -0.044 0.000 2.867 249 V HA -0.170 3.946 4.120 -0.007 0.000 0.260 249 V C 1.493 177.585 176.094 -0.003 0.000 1.099 249 V CA 1.920 64.213 62.300 -0.011 0.000 1.122 249 V CB -1.367 30.447 31.823 -0.016 0.000 0.708 249 V HN 0.975 nan 8.190 nan 0.000 0.490 250 N N -1.171 117.516 118.700 -0.021 0.000 2.276 250 N HA 0.108 4.844 4.740 -0.007 0.000 0.212 250 N C 0.091 175.648 175.510 0.078 0.000 1.127 250 N CA -0.523 52.530 53.050 0.006 0.000 0.834 250 N CB 0.083 38.561 38.487 -0.014 0.000 1.014 250 N HN 0.489 nan 8.380 nan 0.000 0.491 251 F N 1.871 121.754 119.950 -0.111 0.000 2.334 251 F HA 0.335 4.858 4.527 -0.007 0.000 0.367 251 F C -0.615 175.193 175.800 0.013 0.000 1.115 251 F CA -2.114 55.849 58.000 -0.062 0.000 1.116 251 F CB 0.745 39.675 39.000 -0.117 0.000 1.230 251 F HN -0.026 nan 8.300 nan 0.000 0.484 252 D N 5.586 125.880 120.400 -0.178 0.000 2.393 252 D HA 0.233 4.869 4.640 -0.007 0.000 0.232 252 D C -1.598 174.471 176.300 -0.385 0.000 1.192 252 D CA 0.508 54.382 54.000 -0.210 0.000 0.882 252 D CB -0.038 40.706 40.800 -0.093 0.000 1.038 252 D HN 0.493 nan 8.370 nan 0.000 0.499 253 Y N 2.901 122.826 120.300 -0.625 0.000 2.604 253 Y HA 0.267 4.813 4.550 -0.007 0.000 0.331 253 Y C -2.141 173.551 175.900 -0.346 0.000 1.158 253 Y CA -1.773 55.953 58.100 -0.624 0.000 1.056 253 Y CB 1.534 39.188 38.460 -1.343 0.000 1.330 253 Y HN 0.210 nan 8.280 nan 0.000 0.457 254 P HA -0.115 nan 4.420 nan 0.000 0.217 254 P C -0.806 176.346 177.300 -0.246 0.000 1.148 254 P CA 1.630 64.480 63.100 -0.416 0.000 0.828 254 P CB 0.212 31.595 31.700 -0.529 0.000 0.783 255 N N -1.495 117.134 118.700 -0.119 0.000 2.410 255 N HA 0.156 4.892 4.740 -0.007 0.000 0.287 255 N C 0.192 175.851 175.510 0.248 0.000 1.044 255 N CA -0.377 52.619 53.050 -0.091 0.000 0.881 255 N CB 0.963 39.077 38.487 -0.621 0.000 1.405 255 N HN -0.207 nan 8.380 nan 0.000 0.490 256 Q N 0.747 120.675 119.800 0.213 0.000 2.356 256 Q HA 0.126 4.462 4.340 -0.007 0.000 0.205 256 Q C -0.472 175.725 176.000 0.327 0.000 0.901 256 Q CA 0.084 56.127 55.803 0.399 0.000 0.938 256 Q CB 0.456 29.326 28.738 0.220 0.000 1.081 256 Q HN 0.601 nan 8.270 nan 0.000 0.517 257 E N 0.307 120.681 120.200 0.289 0.000 2.467 257 E HA -0.161 4.185 4.350 -0.007 0.000 0.264 257 E C 0.147 176.922 176.600 0.292 0.000 1.020 257 E CA 0.124 56.693 56.400 0.282 0.000 0.945 257 E CB 0.259 30.176 29.700 0.361 0.000 0.942 257 E HN 0.154 nan 8.360 nan 0.000 0.449 258 Y N 2.873 123.217 120.300 0.072 0.000 2.102 258 Y HA -0.360 4.186 4.550 -0.007 0.000 0.280 258 Y C 1.491 177.418 175.900 0.046 0.000 1.178 258 Y CA 2.425 60.544 58.100 0.032 0.000 1.146 258 Y CB 0.019 38.450 38.460 -0.048 0.000 0.968 258 Y HN 0.628 nan 8.280 nan 0.000 0.504 259 D N -1.111 119.268 120.400 -0.036 0.000 2.182 259 D HA -0.215 4.421 4.640 -0.007 0.000 0.201 259 D C 1.834 177.909 176.300 -0.375 0.000 0.986 259 D CA 1.678 55.415 54.000 -0.439 0.000 0.847 259 D CB -0.467 39.684 40.800 -1.081 0.000 0.942 259 D HN 0.506 nan 8.370 nan 0.000 0.467 260 Y N -0.985 119.340 120.300 0.042 0.000 2.286 260 Y HA -0.039 4.507 4.550 -0.006 0.000 0.293 260 Y C 2.026 177.972 175.900 0.076 0.000 1.124 260 Y CA 0.334 58.590 58.100 0.259 0.000 1.178 260 Y CB -0.351 38.378 38.460 0.447 0.000 1.010 260 Y HN -0.063 nan 8.280 nan 0.000 0.536 261 F N 0.040 119.842 119.950 -0.247 0.000 2.146 261 F HA -0.208 4.315 4.527 -0.007 0.000 0.298 261 F C 2.610 178.133 175.800 -0.462 0.000 1.096 261 F CA 1.985 59.428 58.000 -0.929 0.000 1.275 261 F CB -0.819 37.557 39.000 -1.039 0.000 1.008 261 F HN 0.186 nan 8.300 nan 0.000 0.480 262 H N -0.543 118.130 119.070 -0.661 0.000 2.357 262 H HA -0.194 4.357 4.556 -0.007 0.000 0.301 262 H C 2.391 177.538 175.328 -0.303 0.000 1.082 262 H CA 1.402 57.066 56.048 -0.639 0.000 1.342 262 H CB -0.103 29.271 29.762 -0.646 0.000 1.389 262 H HN 0.426 nan 8.280 nan 0.000 0.511 263 M N 0.035 119.549 119.600 -0.143 0.000 2.159 263 M HA -0.242 4.234 4.480 -0.007 0.000 0.263 263 M C 2.061 178.358 176.300 -0.005 0.000 1.063 263 M CA 1.725 56.987 55.300 -0.062 0.000 1.110 263 M CB -0.373 32.310 32.600 0.139 0.000 1.374 263 M HN 0.354 nan 8.290 nan 0.000 0.411 264 Y N 0.643 120.875 120.300 -0.113 0.000 2.151 264 Y HA -0.280 4.265 4.550 -0.007 0.000 0.284 264 Y C 1.519 177.331 175.900 -0.146 0.000 1.166 264 Y CA 2.199 60.218 58.100 -0.136 0.000 1.163 264 Y CB -0.568 37.816 38.460 -0.127 0.000 0.974 264 Y HN 0.269 nan 8.280 nan 0.000 0.511 265 F N -0.686 119.215 119.950 -0.082 0.000 2.293 265 F HA -0.191 4.332 4.527 -0.007 0.000 0.300 265 F C 2.232 177.978 175.800 -0.091 0.000 1.086 265 F CA 1.290 59.230 58.000 -0.100 0.000 1.375 265 F CB -0.482 38.398 39.000 -0.199 0.000 1.045 265 F HN 0.113 nan 8.300 nan 0.000 0.516 266 M N -0.990 118.604 119.600 -0.011 0.000 2.160 266 M HA -0.113 4.363 4.480 -0.007 0.000 0.264 266 M C 2.162 178.524 176.300 0.103 0.000 1.073 266 M CA 1.346 56.635 55.300 -0.018 0.000 1.142 266 M CB -0.579 31.869 32.600 -0.253 0.000 1.358 266 M HN 0.078 nan 8.290 nan 0.000 0.422 267 L N 0.495 121.695 121.223 -0.038 0.000 2.191 267 L HA -0.172 4.163 4.340 -0.007 0.000 0.212 267 L C 2.651 179.414 176.870 -0.177 0.000 1.103 267 L CA 1.112 55.900 54.840 -0.087 0.000 0.769 267 L CB -0.740 41.251 42.059 -0.114 0.000 0.908 267 L HN 0.410 nan 8.230 nan 0.000 0.438 268 R N 0.046 120.378 120.500 -0.280 0.000 2.237 268 R HA -0.114 4.222 4.340 -0.007 0.000 0.219 268 R C 1.773 177.955 176.300 -0.196 0.000 1.080 268 R CA 1.576 57.480 56.100 -0.328 0.000 0.995 268 R CB -0.871 29.160 30.300 -0.447 0.000 0.875 268 R HN 0.366 nan 8.270 nan 0.000 0.462 269 T N -2.110 112.390 114.554 -0.090 0.000 3.081 269 T HA 0.207 4.553 4.350 -0.007 0.000 0.250 269 T C 0.681 175.221 174.700 -0.266 0.000 1.100 269 T CA -0.338 61.695 62.100 -0.111 0.000 1.038 269 T CB 0.144 69.048 68.868 0.060 0.000 0.962 269 T HN -0.011 nan 8.240 nan 0.000 0.516 270 V N 2.370 122.176 119.914 -0.179 0.000 2.614 270 V HA 0.296 4.411 4.120 -0.007 0.000 0.291 270 V C -0.381 175.593 176.094 -0.200 0.000 1.049 270 V CA -1.003 61.229 62.300 -0.112 0.000 1.038 270 V CB -0.137 31.671 31.823 -0.025 0.000 0.980 270 V HN 0.393 nan 8.190 nan 0.000 0.481 271 Y N 2.483 122.891 120.300 0.179 0.000 2.304 271 Y HA 0.498 5.043 4.550 -0.007 0.000 0.328 271 Y C 0.537 176.534 175.900 0.160 0.000 1.123 271 Y CA -0.294 57.895 58.100 0.149 0.000 1.218 271 Y CB 1.068 39.608 38.460 0.134 0.000 1.207 271 Y HN 0.563 nan 8.280 nan 0.000 0.495 272 C N 2.222 121.666 119.300 0.240 0.000 2.848 272 C HA 0.283 4.739 4.460 -0.007 0.000 0.317 272 C C 1.350 176.399 174.990 0.100 0.000 1.260 272 C CA -0.837 58.291 59.018 0.184 0.000 1.656 272 C CB 1.915 29.818 27.740 0.272 0.000 2.174 272 C HN 0.893 nan 8.230 nan 0.000 0.479 273 N N 0.634 119.347 118.700 0.022 0.000 2.251 273 N HA -0.009 4.727 4.740 -0.007 0.000 0.181 273 N C 0.454 175.911 175.510 -0.087 0.000 1.019 273 N CA 0.729 53.761 53.050 -0.029 0.000 0.862 273 N CB -0.017 38.441 38.487 -0.047 0.000 0.992 273 N HN 0.606 nan 8.380 nan 0.000 0.429 274 K N 1.194 121.491 120.400 -0.172 0.000 2.401 274 K HA 0.071 4.387 4.320 -0.007 0.000 0.278 274 K C -0.612 175.697 176.600 -0.485 0.000 1.018 274 K CA 0.290 56.319 56.287 -0.431 0.000 0.981 274 K CB 0.554 32.593 32.500 -0.769 0.000 0.933 274 K HN -0.117 nan 8.250 nan 0.000 0.477 275 T N 4.410 118.678 114.554 -0.477 0.000 2.799 275 T HA 0.384 4.730 4.350 -0.007 0.000 0.286 275 T C -0.792 173.608 174.700 -0.500 0.000 0.973 275 T CA -0.261 61.662 62.100 -0.295 0.000 1.035 275 T CB 0.173 68.948 68.868 -0.155 0.000 0.932 275 T HN 0.295 nan 8.240 nan 0.000 0.469 276 F N 3.168 123.071 119.950 -0.077 0.000 2.522 276 F HA 0.414 4.936 4.527 -0.007 0.000 0.324 276 F C -0.956 174.825 175.800 -0.031 0.000 1.077 276 F CA -2.138 55.824 58.000 -0.063 0.000 0.944 276 F CB 1.372 40.330 39.000 -0.071 0.000 1.175 276 F HN 0.381 nan 8.300 nan 0.000 0.468 277 P HA 0.039 nan 4.420 nan 0.000 0.227 277 P C -0.108 177.249 177.300 0.096 0.000 1.161 277 P CA 0.783 63.939 63.100 0.093 0.000 0.788 277 P CB 0.398 32.141 31.700 0.072 0.000 0.822 278 T N -5.703 108.923 114.554 0.121 0.000 2.868 278 T HA 0.313 4.659 4.350 -0.007 0.000 0.306 278 T C 0.786 175.516 174.700 0.050 0.000 1.224 278 T CA -0.379 61.771 62.100 0.084 0.000 1.012 278 T CB 1.315 70.234 68.868 0.084 0.000 1.221 278 T HN -0.314 nan 8.240 nan 0.000 0.499 279 T N 0.750 115.316 114.554 0.021 0.000 2.788 279 T HA -0.073 4.273 4.350 -0.007 0.000 0.268 279 T C 1.784 176.439 174.700 -0.076 0.000 1.044 279 T CA 1.564 63.623 62.100 -0.068 0.000 1.139 279 T CB -0.330 68.499 68.868 -0.066 0.000 0.867 279 T HN 0.711 nan 8.240 nan 0.000 0.454 280 K N 0.881 121.343 120.400 0.103 0.000 2.103 280 K HA -0.094 4.222 4.320 -0.007 0.000 0.207 280 K C 2.435 179.100 176.600 0.108 0.000 1.048 280 K CA 1.309 57.732 56.287 0.227 0.000 0.930 280 K CB -0.263 32.387 32.500 0.250 0.000 0.716 280 K HN 0.316 nan 8.250 nan 0.000 0.444 281 A N 1.368 124.212 122.820 0.040 0.000 1.898 281 A HA -0.167 4.149 4.320 -0.007 0.000 0.216 281 A C 2.022 179.434 177.584 -0.286 0.000 1.181 281 A CA 1.591 53.649 52.037 0.035 0.000 0.620 281 A CB -0.391 18.728 19.000 0.198 0.000 0.819 281 A HN 0.349 nan 8.150 nan 0.000 0.442 282 K N -0.186 119.813 120.400 -0.669 0.000 2.026 282 K HA -0.094 4.222 4.320 -0.007 0.000 0.208 282 K C 1.833 178.138 176.600 -0.492 0.000 1.048 282 K CA 1.662 57.185 56.287 -1.273 0.000 0.929 282 K CB -0.285 31.678 32.500 -0.894 0.000 0.713 282 K HN 0.206 nan 8.250 nan 0.000 0.439 283 V N 1.824 121.559 119.914 -0.298 0.000 2.261 283 V HA -0.268 3.847 4.120 -0.007 0.000 0.246 283 V C 2.405 178.532 176.094 0.057 0.000 1.047 283 V CA 1.703 63.903 62.300 -0.166 0.000 1.015 283 V CB -0.396 31.194 31.823 -0.389 0.000 0.642 283 V HN 0.347 nan 8.190 nan 0.000 0.446 284 L N -1.216 120.097 121.223 0.151 0.000 2.043 284 L HA -0.241 4.095 4.340 -0.007 0.000 0.212 284 L C 2.334 179.263 176.870 0.098 0.000 1.075 284 L CA 2.068 56.996 54.840 0.147 0.000 0.752 284 L CB -0.495 41.605 42.059 0.068 0.000 0.891 284 L HN 0.412 nan 8.230 nan 0.000 0.432 285 F N 0.186 120.102 119.950 -0.057 0.000 2.075 285 F HA -0.240 4.283 4.527 -0.007 0.000 0.297 285 F C 2.186 178.009 175.800 0.039 0.000 1.113 285 F CA 1.602 59.609 58.000 0.011 0.000 1.218 285 F CB -0.232 38.780 39.000 0.021 0.000 0.984 285 F HN -0.138 nan 8.300 nan 0.000 0.472 286 L N 0.144 121.500 121.223 0.221 0.000 2.079 286 L HA -0.254 4.082 4.340 -0.007 0.000 0.210 286 L C 2.706 179.593 176.870 0.029 0.000 1.081 286 L CA 1.761 56.689 54.840 0.146 0.000 0.752 286 L CB -0.829 41.308 42.059 0.130 0.000 0.896 286 L HN 0.347 nan 8.230 nan 0.000 0.433 287 Q N -0.181 119.631 119.800 0.020 0.000 2.046 287 Q HA -0.260 4.076 4.340 -0.007 0.000 0.200 287 Q C 2.250 178.211 176.000 -0.064 0.000 0.975 287 Q CA 1.687 57.483 55.803 -0.012 0.000 0.836 287 Q CB -0.152 28.590 28.738 0.006 0.000 0.896 287 Q HN 0.465 nan 8.270 nan 0.000 0.428 288 Q N 0.314 120.057 119.800 -0.095 0.000 2.061 288 Q HA -0.178 4.158 4.340 -0.007 0.000 0.204 288 Q C 2.061 178.040 176.000 -0.036 0.000 0.984 288 Q CA 2.170 57.919 55.803 -0.090 0.000 0.846 288 Q CB -0.556 28.111 28.738 -0.118 0.000 0.902 288 Q HN 0.313 nan 8.270 nan 0.000 0.421 289 S N -0.054 115.572 115.700 -0.124 0.000 2.359 289 S HA -0.132 4.334 4.470 -0.007 0.000 0.224 289 S C 2.162 176.850 174.600 0.146 0.000 1.035 289 S CA 1.381 59.563 58.200 -0.029 0.000 1.018 289 S CB -0.324 62.803 63.200 -0.121 0.000 0.876 289 S HN 0.470 nan 8.310 nan 0.000 0.448 290 I N 0.090 120.679 120.570 0.033 0.000 2.252 290 I HA -0.109 4.057 4.170 -0.007 0.000 0.245 290 I C 1.976 178.155 176.117 0.103 0.000 1.102 290 I CA 1.166 62.374 61.300 -0.154 0.000 1.385 290 I CB -0.330 37.542 38.000 -0.213 0.000 1.064 290 I HN 0.282 nan 8.210 nan 0.000 0.414 291 F N 0.755 120.662 119.950 -0.072 0.000 2.146 291 F HA -0.160 4.363 4.527 -0.007 0.000 0.298 291 F C 2.685 178.481 175.800 -0.006 0.000 1.096 291 F CA 1.370 59.350 58.000 -0.035 0.000 1.275 291 F CB -0.766 38.231 39.000 -0.005 0.000 1.008 291 F HN -0.049 nan 8.300 nan 0.000 0.480 292 R N -0.271 120.347 120.500 0.196 0.000 2.073 292 R HA -0.226 4.110 4.340 -0.007 0.000 0.234 292 R C 2.304 178.650 176.300 0.077 0.000 1.134 292 R CA 1.694 57.860 56.100 0.111 0.000 0.952 292 R CB -0.965 29.390 30.300 0.091 0.000 0.850 292 R HN 0.237 nan 8.270 nan 0.000 0.433 293 F N 0.858 120.820 119.950 0.020 0.000 2.126 293 F HA -0.112 4.410 4.527 -0.007 0.000 0.299 293 F C 1.459 177.201 175.800 -0.097 0.000 1.096 293 F CA 1.534 59.544 58.000 0.017 0.000 1.255 293 F CB -0.009 39.092 39.000 0.169 0.000 0.997 293 F HN 0.028 nan 8.300 nan 0.000 0.479 294 L N 0.126 121.318 121.223 -0.050 0.000 2.599 294 L HA -0.014 4.322 4.340 -0.007 0.000 0.230 294 L C 0.942 177.519 176.870 -0.488 0.000 1.141 294 L CA 0.754 55.417 54.840 -0.295 0.000 0.877 294 L CB -0.853 41.087 42.059 -0.197 0.000 1.009 294 L HN 0.390 nan 8.230 nan 0.000 0.447 295 N N 0.772 119.308 118.700 -0.274 0.000 2.776 295 N HA -0.193 4.543 4.740 -0.007 0.000 0.249 295 N C -0.208 175.318 175.510 0.025 0.000 1.111 295 N CA -0.152 52.804 53.050 -0.157 0.000 0.711 295 N CB -0.608 37.725 38.487 -0.256 0.000 1.065 295 N HN 0.278 nan 8.380 nan 0.000 0.556 296 I N 1.409 121.978 120.570 -0.002 0.000 2.315 296 I HA 0.334 4.500 4.170 -0.007 0.000 0.291 296 I C -1.630 174.589 176.117 0.169 0.000 1.006 296 I CA -1.765 59.549 61.300 0.025 0.000 1.265 296 I CB 1.127 38.893 38.000 -0.391 0.000 1.387 296 I HN 0.001 nan 8.210 nan 0.000 0.475 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.203 63.100 0.173 0.000 0.800 297 P CB 0.000 31.776 31.700 0.127 0.000 0.726