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 3lkd_1_B DATA FIRST_RESID 7 DATA SEQUENCE TSQSLYQALW NSADVLRSKX DANDYKSYLL GXVFYKYLSD KXLFFVAETX DATA SEQUENCE EEETESLDEA LAVYRKYYED EETHEDLLAV ITDEXSYAIH PDLTFTALVE DATA SEQUENCE RVNDGSFQLE DLAQGFRDIE QSDELYENLF EDIDLYSKKL GATPQKQNQT DATA SEQUENCE VAAVXKELAV LDVAGHAGDX LGDAYEYLIG QFATDSGKKA GEFYTPQPVA DATA SEQUENCE KLXTQIAFLG REDKQGFTLY DATXGSGSLL LNAKRYSRQP QTVVYFGQEL DATA SEQUENCE NTSTYNLARX NXILHGVPIE NQFLHNADTL DEDWPTQEPT NFDGVLXNPP DATA SEQUENCE YSAKWSASSG FXDDPRFSPF GKLAPKSKAD FAFLLHGYYH LKQDNGVXAI DATA SEQUENCE VLPHGVLFRG NAEGTIRKAL LEEGAIDTVI GLPANIFFNT SIPTTVIILK DATA SEQUENCE KNRTNRDVYF IDASKEFDKG KNQNIXTDAH IEKILNAYKS REDIDKFAHL DATA SEQUENCE ASFEEIVEND YNLNIPRYVD TF 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.760 174.700 0.100 0.000 1.109 7 T CA 0.000 62.139 62.100 0.066 0.000 1.349 7 T CB 0.000 68.899 68.868 0.052 0.000 0.612 8 S N 2.758 118.537 115.700 0.131 0.000 2.383 8 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 8 S C 1.701 176.466 174.600 0.275 0.000 1.026 8 S CA 1.148 59.471 58.200 0.206 0.000 0.981 8 S CB -0.245 63.088 63.200 0.221 0.000 0.818 8 S HN 0.613 nan 8.310 nan 0.000 0.472 9 Q N 1.687 121.602 119.800 0.192 0.000 2.050 9 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 9 Q C 2.540 178.591 176.000 0.084 0.000 0.980 9 Q CA 1.715 57.563 55.803 0.075 0.000 0.840 9 Q CB -0.970 27.765 28.738 -0.005 0.000 0.898 9 Q HN 0.608 nan 8.270 nan 0.000 0.424 10 S N -0.244 115.495 115.700 0.064 0.000 2.368 10 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 10 S C 1.690 176.322 174.600 0.053 0.000 1.030 10 S CA 0.888 59.108 58.200 0.034 0.000 0.999 10 S CB -0.271 62.948 63.200 0.032 0.000 0.844 10 S HN 0.335 nan 8.310 nan 0.000 0.459 11 L N 1.128 122.416 121.223 0.108 0.000 2.056 11 L HA 0.004 4.343 4.340 -0.000 0.000 0.207 11 L C 2.036 179.011 176.870 0.175 0.000 1.078 11 L CA 2.117 57.036 54.840 0.132 0.000 0.749 11 L CB -1.396 40.754 42.059 0.151 0.000 0.901 11 L HN 0.573 nan 8.230 nan 0.000 0.433 12 Y N 0.514 120.880 120.300 0.110 0.000 2.097 12 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 12 Y C 2.482 178.440 175.900 0.097 0.000 1.152 12 Y CA 2.221 60.394 58.100 0.122 0.000 1.136 12 Y CB -0.805 37.703 38.460 0.081 0.000 0.975 12 Y HN 0.389 nan 8.280 nan 0.000 0.498 13 Q N 0.293 119.804 119.800 -0.482 0.000 2.061 13 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 13 Q C 2.570 178.461 176.000 -0.182 0.000 0.984 13 Q CA 1.973 57.464 55.803 -0.520 0.000 0.846 13 Q CB -0.479 28.079 28.738 -0.300 0.000 0.902 13 Q HN 0.644 nan 8.270 nan 0.000 0.421 14 A N 0.570 123.350 122.820 -0.067 0.000 1.902 14 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 14 A C 2.056 179.659 177.584 0.032 0.000 1.181 14 A CA 1.072 53.106 52.037 -0.005 0.000 0.623 14 A CB -0.650 18.365 19.000 0.024 0.000 0.818 14 A HN 0.294 nan 8.150 nan 0.000 0.443 15 L N -1.689 119.583 121.223 0.081 0.000 2.017 15 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 15 L C 2.659 179.615 176.870 0.142 0.000 1.073 15 L CA 1.562 56.487 54.840 0.143 0.000 0.745 15 L CB -0.524 41.678 42.059 0.239 0.000 0.894 15 L HN 0.795 nan 8.230 nan 0.000 0.432 16 W N 1.691 122.936 121.300 -0.092 0.000 2.363 16 W HA -0.204 4.455 4.660 -0.000 0.000 0.296 16 W C 1.950 178.394 176.519 -0.126 0.000 1.212 16 W CA 1.815 59.084 57.345 -0.126 0.000 1.260 16 W CB -0.316 28.949 29.460 -0.325 0.000 1.131 16 W HN 0.297 nan 8.180 nan 0.000 0.530 17 N N -0.113 118.565 118.700 -0.037 0.000 2.309 17 N HA -0.147 4.593 4.740 -0.000 0.000 0.182 17 N C 1.781 177.199 175.510 -0.154 0.000 1.018 17 N CA 1.422 54.406 53.050 -0.111 0.000 0.876 17 N CB -0.332 38.131 38.487 -0.040 0.000 0.972 17 N HN -0.113 nan 8.380 nan 0.000 0.434 18 S N 0.457 116.097 115.700 -0.100 0.000 2.440 18 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 18 S C 1.726 176.237 174.600 -0.148 0.000 1.010 18 S CA 0.868 59.020 58.200 -0.079 0.000 0.972 18 S CB -0.079 63.119 63.200 -0.004 0.000 0.774 18 S HN 0.450 nan 8.310 nan 0.000 0.501 19 A N 0.830 123.489 122.820 -0.268 0.000 2.278 19 A HA 0.107 4.427 4.320 -0.000 0.000 0.212 19 A C 1.337 178.632 177.584 -0.481 0.000 1.213 19 A CA 0.071 51.872 52.037 -0.394 0.000 0.840 19 A CB -0.157 18.509 19.000 -0.556 0.000 0.866 19 A HN 0.203 nan 8.150 nan 0.000 0.489 20 D N -0.169 120.020 120.400 -0.352 0.000 2.133 20 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 20 D C 1.863 178.015 176.300 -0.247 0.000 0.997 20 D CA 1.587 55.413 54.000 -0.290 0.000 0.840 20 D CB -0.299 40.392 40.800 -0.182 0.000 0.947 20 D HN 0.242 nan 8.370 nan 0.000 0.452 21 V N 0.545 120.335 119.914 -0.206 0.000 2.867 21 V HA -0.168 3.952 4.120 -0.000 0.000 0.260 21 V C 2.019 178.001 176.094 -0.187 0.000 1.099 21 V CA 1.057 63.258 62.300 -0.164 0.000 1.122 21 V CB -0.197 31.544 31.823 -0.135 0.000 0.708 21 V HN 0.181 nan 8.190 nan 0.000 0.490 22 L N -0.982 120.072 121.223 -0.282 0.000 2.253 22 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 22 L C 2.693 179.415 176.870 -0.246 0.000 1.078 22 L CA 0.672 55.344 54.840 -0.280 0.000 0.805 22 L CB -0.607 41.222 42.059 -0.385 0.000 0.963 22 L HN 0.153 nan 8.230 nan 0.000 0.459 23 R N 0.355 120.617 120.500 -0.397 0.000 2.159 23 R HA -0.118 4.221 4.340 -0.000 0.000 0.237 23 R C 2.219 178.502 176.300 -0.028 0.000 1.131 23 R CA 1.644 57.641 56.100 -0.171 0.000 0.982 23 R CB -0.549 29.631 30.300 -0.201 0.000 0.868 23 R HN 0.371 nan 8.270 nan 0.000 0.453 24 S N 0.520 116.180 115.700 -0.066 0.000 2.481 24 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 24 S C 0.633 175.232 174.600 -0.002 0.000 0.996 24 S CA 0.864 59.047 58.200 -0.029 0.000 0.942 24 S CB 0.080 63.252 63.200 -0.047 0.000 0.768 24 S HN 0.305 nan 8.310 nan 0.000 0.520 28 A N 0.328 122.981 122.820 -0.279 0.000 1.948 28 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 28 A C 1.655 179.004 177.584 -0.392 0.000 1.177 28 A CA 1.915 53.544 52.037 -0.681 0.000 0.636 28 A CB -0.964 17.989 19.000 -0.078 0.000 0.815 28 A HN 0.574 nan 8.150 nan 0.000 0.449 29 N N 0.263 118.865 118.700 -0.162 0.000 2.289 29 N HA -0.122 4.617 4.740 -0.000 0.000 0.184 29 N C 0.937 176.357 175.510 -0.150 0.000 1.016 29 N CA 1.497 54.471 53.050 -0.126 0.000 0.872 29 N CB -0.325 38.132 38.487 -0.051 0.000 0.973 29 N HN 0.473 nan 8.380 nan 0.000 0.433 30 D N -0.381 119.956 120.400 -0.106 0.000 2.183 30 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 30 D C 1.502 177.861 176.300 0.098 0.000 0.962 30 D CA 0.657 54.660 54.000 0.003 0.000 0.849 30 D CB -0.116 40.744 40.800 0.100 0.000 0.978 30 D HN 0.517 nan 8.370 nan 0.000 0.488 31 Y N 0.163 120.554 120.300 0.151 0.000 2.466 31 Y HA 0.352 4.901 4.550 -0.000 0.000 0.272 31 Y C 1.739 177.703 175.900 0.106 0.000 1.169 31 Y CA -0.301 57.956 58.100 0.263 0.000 1.285 31 Y CB -0.351 38.237 38.460 0.214 0.000 1.078 31 Y HN -0.239 nan 8.280 nan 0.000 0.523 32 K N 1.004 121.264 120.400 -0.233 0.000 2.032 32 K HA -0.173 4.146 4.320 -0.000 0.000 0.209 32 K C 1.973 178.332 176.600 -0.402 0.000 1.048 32 K CA 1.895 57.711 56.287 -0.784 0.000 0.927 32 K CB -0.254 31.590 32.500 -1.093 0.000 0.712 32 K HN 0.329 nan 8.250 nan 0.000 0.441 33 S N 0.034 115.548 115.700 -0.311 0.000 2.370 33 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 33 S C 1.757 176.279 174.600 -0.129 0.000 1.033 33 S CA 1.526 59.563 58.200 -0.271 0.000 1.011 33 S CB -0.479 62.495 63.200 -0.377 0.000 0.852 33 S HN 0.372 nan 8.310 nan 0.000 0.457 34 Y N 0.809 121.149 120.300 0.068 0.000 2.114 34 Y HA -0.141 4.408 4.550 -0.000 0.000 0.284 34 Y C 2.403 178.401 175.900 0.163 0.000 1.143 34 Y CA 0.906 59.085 58.100 0.131 0.000 1.135 34 Y CB -0.490 38.051 38.460 0.135 0.000 0.980 34 Y HN 0.176 nan 8.280 nan 0.000 0.499 35 L N 0.077 121.510 121.223 0.350 0.000 2.005 35 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 35 L C 2.056 179.110 176.870 0.306 0.000 1.072 35 L CA 1.636 56.669 54.840 0.322 0.000 0.744 35 L CB -0.842 41.464 42.059 0.411 0.000 0.895 35 L HN 0.213 nan 8.230 nan 0.000 0.433 36 L N -0.595 120.758 121.223 0.216 0.000 2.083 36 L HA -0.041 4.298 4.340 -0.000 0.000 0.209 36 L C 1.589 178.655 176.870 0.326 0.000 1.083 36 L CA 0.634 55.614 54.840 0.233 0.000 0.752 36 L CB -1.331 40.727 42.059 -0.001 0.000 0.899 36 L HN 0.437 nan 8.230 nan 0.000 0.433 40 F N 1.100 121.140 119.950 0.150 0.000 2.102 40 F HA -0.193 4.333 4.527 -0.000 0.000 0.298 40 F C 2.149 178.044 175.800 0.158 0.000 1.105 40 F CA 2.772 60.815 58.000 0.072 0.000 1.239 40 F CB -0.378 38.668 39.000 0.076 0.000 0.991 40 F HN 0.333 nan 8.300 nan 0.000 0.474 41 Y N 1.252 121.614 120.300 0.104 0.000 2.181 41 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 41 Y C 2.659 178.446 175.900 -0.188 0.000 1.146 41 Y CA 2.368 60.451 58.100 -0.028 0.000 1.164 41 Y CB -0.579 37.999 38.460 0.197 0.000 0.982 41 Y HN 0.136 nan 8.280 nan 0.000 0.515 42 K N -0.960 119.301 120.400 -0.232 0.000 2.032 42 K HA -0.300 4.020 4.320 -0.000 0.000 0.209 42 K C 2.154 178.552 176.600 -0.337 0.000 1.048 42 K CA 1.872 57.820 56.287 -0.564 0.000 0.927 42 K CB -0.770 31.252 32.500 -0.796 0.000 0.712 42 K HN 0.448 nan 8.250 nan 0.000 0.441 43 Y N 1.768 121.869 120.300 -0.331 0.000 2.128 43 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 43 Y C 1.810 177.521 175.900 -0.315 0.000 1.154 43 Y CA 1.777 59.715 58.100 -0.270 0.000 1.149 43 Y CB -0.352 37.954 38.460 -0.258 0.000 0.976 43 Y HN 0.035 nan 8.280 nan 0.000 0.505 44 L N -1.079 119.821 121.223 -0.538 0.000 2.042 44 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 44 L C 2.808 179.388 176.870 -0.483 0.000 1.076 44 L CA 1.735 56.196 54.840 -0.633 0.000 0.749 44 L CB -0.998 40.466 42.059 -0.991 0.000 0.893 44 L HN 0.240 nan 8.230 nan 0.000 0.432 45 S N -0.275 115.098 115.700 -0.545 0.000 2.345 45 S HA -0.188 4.282 4.470 -0.000 0.000 0.220 45 S C 1.613 176.031 174.600 -0.304 0.000 1.031 45 S CA 1.571 59.540 58.200 -0.384 0.000 0.996 45 S CB -0.175 62.825 63.200 -0.332 0.000 0.882 45 S HN 0.382 nan 8.310 nan 0.000 0.445 46 D N 1.329 121.542 120.400 -0.311 0.000 2.123 46 D HA -0.035 4.605 4.640 -0.000 0.000 0.196 46 D C 1.228 177.351 176.300 -0.295 0.000 0.992 46 D CA 0.939 54.745 54.000 -0.323 0.000 0.833 46 D CB -0.339 40.347 40.800 -0.190 0.000 0.954 46 D HN 0.506 nan 8.370 nan 0.000 0.455 50 F N 0.764 120.657 119.950 -0.095 0.000 2.171 50 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 50 F C 2.323 178.085 175.800 -0.064 0.000 1.090 50 F CA 1.852 59.803 58.000 -0.082 0.000 1.293 50 F CB -0.528 38.418 39.000 -0.090 0.000 1.013 50 F HN 0.066 nan 8.300 nan 0.000 0.486 51 F N 0.285 120.232 119.950 -0.006 0.000 2.102 51 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 51 F C 2.241 177.976 175.800 -0.108 0.000 1.105 51 F CA 1.253 59.207 58.000 -0.077 0.000 1.239 51 F CB -0.755 38.163 39.000 -0.138 0.000 0.991 51 F HN -0.217 nan 8.300 nan 0.000 0.474 52 V N 0.664 120.476 119.914 -0.171 0.000 2.233 52 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 52 V C 2.788 178.718 176.094 -0.273 0.000 1.050 52 V CA 2.082 64.222 62.300 -0.266 0.000 1.010 52 V CB -1.657 30.052 31.823 -0.191 0.000 0.637 52 V HN 0.471 nan 8.190 nan 0.000 0.444 53 A N -0.826 121.904 122.820 -0.151 0.000 1.948 53 A HA -0.316 4.003 4.320 -0.000 0.000 0.220 53 A C 2.274 179.779 177.584 -0.132 0.000 1.177 53 A CA 2.301 54.277 52.037 -0.102 0.000 0.636 53 A CB -0.561 18.438 19.000 -0.000 0.000 0.815 53 A HN 0.661 nan 8.150 nan 0.000 0.449 54 E N -0.728 119.381 120.200 -0.152 0.000 2.072 54 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 54 E C 0.644 177.094 176.600 -0.249 0.000 0.982 54 E CA 1.008 57.309 56.400 -0.164 0.000 0.803 54 E CB -0.037 29.577 29.700 -0.142 0.000 0.755 54 E HN 0.555 nan 8.360 nan 0.000 0.453 58 E N 1.009 121.186 120.200 -0.038 0.000 4.170 58 E HA 0.074 4.423 4.350 -0.000 0.000 0.199 58 E C -0.839 175.764 176.600 0.004 0.000 1.080 58 E CA -0.108 56.292 56.400 0.001 0.000 1.446 58 E CB 0.812 30.530 29.700 0.030 0.000 1.170 58 E HN 0.214 nan 8.360 nan 0.000 0.429 59 E N 1.500 121.696 120.200 -0.006 0.000 2.467 59 E HA 0.054 4.403 4.350 -0.000 0.000 0.264 59 E C 0.193 176.816 176.600 0.039 0.000 1.020 59 E CA 0.826 57.231 56.400 0.009 0.000 0.945 59 E CB 0.538 30.230 29.700 -0.014 0.000 0.942 59 E HN 0.214 nan 8.360 nan 0.000 0.449 60 T N -0.916 113.684 114.554 0.077 0.000 2.830 60 T HA 0.233 4.583 4.350 -0.000 0.000 0.322 60 T C 0.002 174.803 174.700 0.167 0.000 1.501 60 T CA -0.958 61.203 62.100 0.101 0.000 1.036 60 T CB 1.264 70.195 68.868 0.105 0.000 1.379 60 T HN 0.346 nan 8.240 nan 0.000 0.493 61 E N 0.447 120.731 120.200 0.141 0.000 2.474 61 E HA 0.226 4.575 4.350 -0.000 0.000 0.195 61 E C 0.468 177.243 176.600 0.292 0.000 1.039 61 E CA -0.002 56.501 56.400 0.172 0.000 0.881 61 E CB 0.539 30.295 29.700 0.092 0.000 0.970 61 E HN 0.596 nan 8.360 nan 0.000 0.486 62 S N 0.372 116.196 115.700 0.207 0.000 2.411 62 S HA 0.184 4.654 4.470 -0.000 0.000 0.294 62 S C 0.953 175.593 174.600 0.065 0.000 1.115 62 S CA -0.436 57.841 58.200 0.128 0.000 1.071 62 S CB 0.308 63.554 63.200 0.078 0.000 0.967 62 S HN 0.234 nan 8.310 nan 0.000 0.488 63 L N 3.720 124.930 121.223 -0.023 0.000 2.201 63 L HA -0.046 4.293 4.340 -0.000 0.000 0.212 63 L C 1.905 178.717 176.870 -0.097 0.000 1.105 63 L CA 0.877 55.596 54.840 -0.202 0.000 0.775 63 L CB -0.255 41.660 42.059 -0.241 0.000 0.913 63 L HN 0.629 nan 8.230 nan 0.000 0.440 64 D N 0.118 120.500 120.400 -0.030 0.000 2.117 64 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 64 D C 1.982 178.285 176.300 0.005 0.000 0.982 64 D CA 1.189 55.184 54.000 -0.010 0.000 0.828 64 D CB 0.081 40.883 40.800 0.003 0.000 0.967 64 D HN 0.463 nan 8.370 nan 0.000 0.464 65 E N 0.881 121.091 120.200 0.017 0.000 2.107 65 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 65 E C 2.145 178.766 176.600 0.034 0.000 0.982 65 E CA 0.634 57.053 56.400 0.033 0.000 0.809 65 E CB 0.028 29.755 29.700 0.045 0.000 0.756 65 E HN 0.136 nan 8.360 nan 0.000 0.459 66 A N 1.586 124.409 122.820 0.006 0.000 1.902 66 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 66 A C 2.198 179.795 177.584 0.022 0.000 1.181 66 A CA 1.066 53.094 52.037 -0.014 0.000 0.623 66 A CB -0.521 18.402 19.000 -0.129 0.000 0.818 66 A HN 0.233 nan 8.150 nan 0.000 0.443 67 L N -0.270 120.960 121.223 0.012 0.000 2.083 67 L HA -0.038 4.301 4.340 -0.000 0.000 0.209 67 L C 2.573 179.506 176.870 0.104 0.000 1.083 67 L CA 2.122 57.009 54.840 0.077 0.000 0.752 67 L CB -0.765 41.316 42.059 0.036 0.000 0.899 67 L HN 0.331 nan 8.230 nan 0.000 0.433 68 A N -1.184 121.678 122.820 0.071 0.000 1.898 68 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 68 A C 2.255 179.908 177.584 0.115 0.000 1.181 68 A CA 1.837 53.916 52.037 0.070 0.000 0.620 68 A CB -1.027 18.005 19.000 0.052 0.000 0.819 68 A HN 0.293 nan 8.150 nan 0.000 0.442 69 V N -1.245 118.754 119.914 0.141 0.000 2.295 69 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 69 V C 2.371 178.652 176.094 0.312 0.000 1.049 69 V CA 2.128 64.559 62.300 0.219 0.000 1.024 69 V CB -1.010 30.896 31.823 0.139 0.000 0.648 69 V HN 0.705 nan 8.190 nan 0.000 0.447 70 Y N 1.422 121.770 120.300 0.080 0.000 2.128 70 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 70 Y C 2.679 178.672 175.900 0.155 0.000 1.154 70 Y CA 1.730 59.880 58.100 0.083 0.000 1.149 70 Y CB -0.474 37.989 38.460 0.004 0.000 0.976 70 Y HN 0.125 nan 8.280 nan 0.000 0.505 71 R N 0.226 120.724 120.500 -0.004 0.000 2.073 71 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 71 R C 2.443 178.766 176.300 0.039 0.000 1.134 71 R CA 1.825 57.870 56.100 -0.093 0.000 0.952 71 R CB -0.369 29.902 30.300 -0.048 0.000 0.850 71 R HN 0.317 nan 8.270 nan 0.000 0.433 72 K N 0.172 120.629 120.400 0.095 0.000 2.044 72 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 72 K C 1.657 178.265 176.600 0.014 0.000 1.049 72 K CA 1.770 58.084 56.287 0.045 0.000 0.927 72 K CB -0.165 32.355 32.500 0.034 0.000 0.713 72 K HN 0.228 nan 8.250 nan 0.000 0.443 73 Y N -1.310 119.020 120.300 0.050 0.000 2.475 73 Y HA -0.111 4.438 4.550 -0.000 0.000 0.289 73 Y C 2.030 177.970 175.900 0.068 0.000 1.121 73 Y CA 0.756 58.889 58.100 0.056 0.000 1.257 73 Y CB -0.065 38.439 38.460 0.074 0.000 1.026 73 Y HN 0.185 nan 8.280 nan 0.000 0.555 74 Y N 1.077 121.406 120.300 0.049 0.000 2.314 74 Y HA -0.159 4.391 4.550 -0.000 0.000 0.293 74 Y C 1.803 177.747 175.900 0.074 0.000 1.129 74 Y CA 1.519 59.616 58.100 -0.004 0.000 1.201 74 Y CB -0.035 38.196 38.460 -0.381 0.000 0.999 74 Y HN 0.100 nan 8.280 nan 0.000 0.541 75 E N -0.432 119.854 120.200 0.143 0.000 2.299 75 E HA -0.105 4.244 4.350 -0.000 0.000 0.193 75 E C 0.137 176.714 176.600 -0.038 0.000 0.998 75 E CA 0.351 56.773 56.400 0.037 0.000 0.851 75 E CB 0.087 29.809 29.700 0.037 0.000 0.795 75 E HN 0.222 nan 8.360 nan 0.000 0.492 76 D N 1.024 121.408 120.400 -0.027 0.000 2.317 76 D HA -0.051 4.588 4.640 -0.000 0.000 0.252 76 D C 0.715 177.000 176.300 -0.025 0.000 1.174 76 D CA 0.134 54.105 54.000 -0.048 0.000 0.866 76 D CB 1.105 41.854 40.800 -0.084 0.000 1.127 76 D HN 0.079 nan 8.370 nan 0.000 0.467 77 E N 3.050 123.222 120.200 -0.046 0.000 2.171 77 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 77 E C 1.174 177.778 176.600 0.007 0.000 0.997 77 E CA 1.105 57.484 56.400 -0.035 0.000 0.810 77 E CB 0.199 29.872 29.700 -0.045 0.000 0.738 77 E HN 0.626 nan 8.360 nan 0.000 0.467 78 E N -0.570 119.630 120.200 0.000 0.000 2.347 78 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 78 E C 1.231 177.854 176.600 0.038 0.000 1.008 78 E CA 1.491 57.899 56.400 0.012 0.000 0.852 78 E CB 0.212 29.910 29.700 -0.003 0.000 0.783 78 E HN 0.410 nan 8.360 nan 0.000 0.505 79 T N -3.639 110.951 114.554 0.060 0.000 3.016 79 T HA 0.042 4.391 4.350 -0.000 0.000 0.271 79 T C 1.266 176.023 174.700 0.095 0.000 0.968 79 T CA 0.112 62.276 62.100 0.106 0.000 0.891 79 T CB -0.200 68.793 68.868 0.207 0.000 1.149 79 T HN 0.140 nan 8.240 nan 0.000 0.524 80 H N 2.422 121.468 119.070 -0.040 0.000 2.257 80 H HA -0.075 4.481 4.556 -0.000 0.000 0.292 80 H C 2.076 177.346 175.328 -0.097 0.000 1.075 80 H CA 2.577 58.544 56.048 -0.135 0.000 1.212 80 H CB -0.248 29.379 29.762 -0.225 0.000 1.354 80 H HN 0.438 nan 8.280 nan 0.000 0.497 81 E N -0.587 119.534 120.200 -0.132 0.000 2.153 81 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 81 E C 1.817 178.365 176.600 -0.088 0.000 0.988 81 E CA 1.034 57.346 56.400 -0.147 0.000 0.811 81 E CB 0.040 29.735 29.700 -0.009 0.000 0.746 81 E HN 0.602 nan 8.360 nan 0.000 0.466 82 D N 0.586 120.966 120.400 -0.032 0.000 2.144 82 D HA -0.125 4.514 4.640 -0.000 0.000 0.200 82 D C 1.984 178.279 176.300 -0.008 0.000 0.978 82 D CA 0.465 54.462 54.000 -0.006 0.000 0.833 82 D CB -0.082 40.729 40.800 0.019 0.000 0.961 82 D HN 0.097 nan 8.370 nan 0.000 0.470 83 L N 0.813 122.029 121.223 -0.011 0.000 2.017 83 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 83 L C 2.161 179.043 176.870 0.020 0.000 1.073 83 L CA 1.433 56.285 54.840 0.019 0.000 0.745 83 L CB -0.610 41.498 42.059 0.081 0.000 0.894 83 L HN -0.015 nan 8.230 nan 0.000 0.432 84 L N -0.606 120.586 121.223 -0.053 0.000 2.083 84 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 84 L C 2.695 179.557 176.870 -0.014 0.000 1.083 84 L CA 1.085 55.906 54.840 -0.033 0.000 0.752 84 L CB -1.125 40.855 42.059 -0.130 0.000 0.899 84 L HN 0.410 nan 8.230 nan 0.000 0.433 85 A N 0.162 122.970 122.820 -0.019 0.000 1.865 85 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 85 A C 2.347 179.941 177.584 0.017 0.000 1.191 85 A CA 1.961 53.998 52.037 -0.001 0.000 0.623 85 A CB -0.939 18.062 19.000 0.001 0.000 0.826 85 A HN 0.173 nan 8.150 nan 0.000 0.444 86 V N 0.344 120.282 119.914 0.040 0.000 2.332 86 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 86 V C 2.434 178.619 176.094 0.152 0.000 1.055 86 V CA 2.174 64.534 62.300 0.100 0.000 1.038 86 V CB -0.779 31.101 31.823 0.095 0.000 0.651 86 V HN 0.566 nan 8.190 nan 0.000 0.450 87 I N 0.820 121.456 120.570 0.110 0.000 2.163 87 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 87 I C 2.799 178.806 176.117 -0.183 0.000 1.081 87 I CA 2.048 63.343 61.300 -0.009 0.000 1.353 87 I CB -0.890 37.089 38.000 -0.036 0.000 1.054 87 I HN 0.508 nan 8.210 nan 0.000 0.407 88 T N -2.059 112.432 114.554 -0.105 0.000 2.788 88 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 88 T C 1.531 176.179 174.700 -0.088 0.000 1.044 88 T CA 1.411 63.451 62.100 -0.100 0.000 1.139 88 T CB -0.468 68.387 68.868 -0.021 0.000 0.867 88 T HN 0.192 nan 8.240 nan 0.000 0.454 89 D N 1.330 121.696 120.400 -0.057 0.000 2.178 89 D HA 0.059 4.699 4.640 -0.000 0.000 0.201 89 D C 1.210 177.455 176.300 -0.090 0.000 0.980 89 D CA 0.918 54.893 54.000 -0.042 0.000 0.842 89 D CB -0.210 40.587 40.800 -0.005 0.000 0.948 89 D HN 0.608 nan 8.370 nan 0.000 0.472 93 Y N -1.569 118.776 120.300 0.076 0.000 2.641 93 Y HA 0.834 5.384 4.550 -0.000 0.000 0.333 93 Y C -1.375 174.515 175.900 -0.017 0.000 1.174 93 Y CA -1.239 56.879 58.100 0.030 0.000 1.057 93 Y CB 0.558 38.950 38.460 -0.113 0.000 1.322 93 Y HN 0.113 nan 8.280 nan 0.000 0.457 94 A N 3.609 126.560 122.820 0.219 0.000 2.599 94 A HA 0.640 4.960 4.320 -0.000 0.000 0.281 94 A C -1.319 176.413 177.584 0.247 0.000 1.137 94 A CA -0.540 51.590 52.037 0.155 0.000 0.767 94 A CB -0.063 19.013 19.000 0.126 0.000 1.266 94 A HN 0.746 nan 8.150 nan 0.000 0.420 95 I N 2.038 122.750 120.570 0.236 0.000 2.588 95 I HA 0.074 4.244 4.170 -0.000 0.000 0.283 95 I C 0.937 177.217 176.117 0.272 0.000 1.119 95 I CA -0.304 61.124 61.300 0.213 0.000 1.419 95 I CB 0.601 38.663 38.000 0.104 0.000 1.394 95 I HN 0.776 nan 8.210 nan 0.000 0.562 96 H N 8.020 127.185 119.070 0.157 0.000 2.928 96 H HA 0.016 4.571 4.556 -0.000 0.000 0.338 96 H C -1.715 173.613 175.328 -0.000 0.000 1.047 96 H CA -0.555 55.516 56.048 0.038 0.000 1.435 96 H CB 0.963 30.738 29.762 0.021 0.000 1.428 96 H HN 0.330 nan 8.280 nan 0.000 0.590 97 P HA -0.221 nan 4.420 nan 0.000 0.216 97 P C 0.759 178.108 177.300 0.083 0.000 1.157 97 P CA 1.653 64.710 63.100 -0.072 0.000 0.880 97 P CB 0.253 31.635 31.700 -0.530 0.000 0.791 98 D N -1.362 119.139 120.400 0.169 0.000 2.350 98 D HA -0.034 4.606 4.640 -0.000 0.000 0.216 98 D C 1.476 177.817 176.300 0.067 0.000 0.968 98 D CA 0.842 54.893 54.000 0.085 0.000 0.894 98 D CB -0.149 40.665 40.800 0.023 0.000 0.909 98 D HN 0.278 nan 8.370 nan 0.000 0.520 99 L N 0.642 121.939 121.223 0.122 0.000 2.693 99 L HA 0.095 4.435 4.340 -0.000 0.000 0.235 99 L C 0.844 177.837 176.870 0.204 0.000 1.127 99 L CA -0.105 54.811 54.840 0.127 0.000 0.914 99 L CB 0.061 42.198 42.059 0.130 0.000 1.193 99 L HN -0.074 nan 8.230 nan 0.000 0.502 100 T N -3.452 111.198 114.554 0.161 0.000 2.856 100 T HA -0.018 4.332 4.350 -0.000 0.000 0.306 100 T C 0.944 175.760 174.700 0.193 0.000 1.062 100 T CA -0.331 61.854 62.100 0.141 0.000 1.083 100 T CB 0.965 69.878 68.868 0.074 0.000 0.984 100 T HN 0.027 nan 8.240 nan 0.000 0.542 101 F N 1.877 121.870 119.950 0.071 0.000 2.126 101 F HA -0.094 4.432 4.527 -0.000 0.000 0.299 101 F C 2.633 178.440 175.800 0.012 0.000 1.096 101 F CA 2.138 60.196 58.000 0.097 0.000 1.255 101 F CB -1.034 38.004 39.000 0.063 0.000 0.997 101 F HN 0.733 nan 8.300 nan 0.000 0.479 102 T N 0.223 114.833 114.554 0.093 0.000 2.684 102 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 102 T C 2.188 176.853 174.700 -0.060 0.000 1.036 102 T CA 1.538 63.634 62.100 -0.006 0.000 1.148 102 T CB -0.845 68.016 68.868 -0.011 0.000 0.863 102 T HN 0.358 nan 8.240 nan 0.000 0.436 103 A N 0.943 123.750 122.820 -0.023 0.000 1.930 103 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 103 A C 2.294 179.850 177.584 -0.046 0.000 1.175 103 A CA 0.999 53.025 52.037 -0.019 0.000 0.627 103 A CB -0.713 18.299 19.000 0.021 0.000 0.815 103 A HN 0.480 nan 8.150 nan 0.000 0.443 104 L N -0.618 120.554 121.223 -0.085 0.000 2.141 104 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 104 L C 2.407 179.123 176.870 -0.256 0.000 1.094 104 L CA 0.733 55.516 54.840 -0.095 0.000 0.763 104 L CB -0.443 41.542 42.059 -0.123 0.000 0.908 104 L HN 0.231 nan 8.230 nan 0.000 0.437 105 V N -0.121 119.574 119.914 -0.365 0.000 2.427 105 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 105 V C 2.298 178.278 176.094 -0.189 0.000 1.051 105 V CA 1.549 63.635 62.300 -0.358 0.000 1.048 105 V CB -0.419 31.199 31.823 -0.342 0.000 0.666 105 V HN 0.464 nan 8.190 nan 0.000 0.456 106 E N -0.290 119.838 120.200 -0.121 0.000 2.110 106 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 106 E C 2.481 179.055 176.600 -0.044 0.000 0.988 106 E CA 0.774 57.135 56.400 -0.065 0.000 0.804 106 E CB -0.144 29.533 29.700 -0.040 0.000 0.745 106 E HN 0.391 nan 8.360 nan 0.000 0.458 107 R N 0.602 121.087 120.500 -0.025 0.000 2.081 107 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 107 R C 2.434 178.762 176.300 0.047 0.000 1.131 107 R CA 0.703 56.826 56.100 0.039 0.000 0.960 107 R CB -1.003 29.377 30.300 0.133 0.000 0.856 107 R HN 0.129 nan 8.270 nan 0.000 0.436 108 V N 2.451 122.345 119.914 -0.034 0.000 2.287 108 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 108 V C 1.878 177.941 176.094 -0.051 0.000 1.053 108 V CA 1.936 64.188 62.300 -0.079 0.000 1.027 108 V CB -0.529 31.121 31.823 -0.288 0.000 0.646 108 V HN 0.315 nan 8.190 nan 0.000 0.447 109 N N 0.083 118.743 118.700 -0.067 0.000 2.381 109 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 109 N C 1.296 176.791 175.510 -0.024 0.000 1.025 109 N CA 1.169 54.191 53.050 -0.046 0.000 0.888 109 N CB -0.297 38.161 38.487 -0.049 0.000 0.965 109 N HN 0.502 nan 8.380 nan 0.000 0.438 110 D N -0.278 120.113 120.400 -0.014 0.000 2.349 110 D HA 0.091 4.731 4.640 -0.000 0.000 0.215 110 D C 1.202 177.502 176.300 0.001 0.000 1.016 110 D CA 0.383 54.380 54.000 -0.006 0.000 0.870 110 D CB 0.027 40.825 40.800 -0.003 0.000 0.917 110 D HN 0.310 nan 8.370 nan 0.000 0.524 111 G N 0.940 109.746 108.800 0.009 0.000 2.148 111 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 111 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 111 G C 0.913 175.827 174.900 0.022 0.000 0.981 111 G CA 0.884 45.993 45.100 0.015 0.000 0.670 111 G HN 0.420 nan 8.290 nan 0.000 0.528 112 S N -1.087 114.632 115.700 0.033 0.000 2.650 112 S HA 0.540 5.010 4.470 -0.000 0.000 0.240 112 S C 0.501 175.115 174.600 0.024 0.000 1.007 112 S CA -0.133 58.075 58.200 0.014 0.000 0.984 112 S CB 0.267 63.465 63.200 -0.003 0.000 0.910 112 S HN 1.087 nan 8.310 nan 0.000 0.509 113 F N 3.858 123.763 119.950 -0.074 0.000 2.563 113 F HA 0.358 4.885 4.527 -0.000 0.000 0.363 113 F C 0.159 175.908 175.800 -0.086 0.000 1.123 113 F CA 0.071 58.014 58.000 -0.094 0.000 1.307 113 F CB 0.493 39.424 39.000 -0.114 0.000 1.115 113 F HN 0.221 nan 8.300 nan 0.000 0.592 114 Q N 6.616 125.686 119.800 -1.217 0.000 2.304 114 Q HA 0.208 4.548 4.340 -0.000 0.000 0.270 114 Q C 0.330 175.535 176.000 -1.326 0.000 1.035 114 Q CA -0.924 54.310 55.803 -0.948 0.000 0.781 114 Q CB 2.307 30.777 28.738 -0.447 0.000 1.261 114 Q HN 0.683 nan 8.270 nan 0.000 0.444 115 L N 2.182 122.863 121.223 -0.904 0.000 2.089 115 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 115 L C 2.121 178.753 176.870 -0.396 0.000 1.079 115 L CA 2.082 56.586 54.840 -0.561 0.000 0.758 115 L CB -0.343 41.478 42.059 -0.397 0.000 0.891 115 L HN 0.741 nan 8.230 nan 0.000 0.433 116 E N -0.556 119.495 120.200 -0.248 0.000 2.204 116 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 116 E C 1.794 178.267 176.600 -0.212 0.000 0.990 116 E CA 1.174 57.498 56.400 -0.126 0.000 0.821 116 E CB -0.135 29.537 29.700 -0.047 0.000 0.750 116 E HN 0.487 nan 8.360 nan 0.000 0.477 117 D N -0.343 119.879 120.400 -0.297 0.000 2.117 117 D HA -0.147 4.492 4.640 -0.000 0.000 0.198 117 D C 1.890 178.032 176.300 -0.263 0.000 0.982 117 D CA 0.749 54.605 54.000 -0.239 0.000 0.828 117 D CB -0.163 40.503 40.800 -0.223 0.000 0.967 117 D HN 0.225 nan 8.370 nan 0.000 0.464 118 L N 1.177 122.211 121.223 -0.316 0.000 2.056 118 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 118 L C 2.185 178.480 176.870 -0.959 0.000 1.078 118 L CA 1.657 56.159 54.840 -0.562 0.000 0.749 118 L CB -0.780 41.024 42.059 -0.426 0.000 0.901 118 L HN -0.065 nan 8.230 nan 0.000 0.433 119 A N -0.985 121.458 122.820 -0.628 0.000 1.908 119 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 119 A C 2.281 179.700 177.584 -0.275 0.000 1.181 119 A CA 1.827 53.599 52.037 -0.441 0.000 0.627 119 A CB -0.753 18.165 19.000 -0.137 0.000 0.818 119 A HN 0.563 nan 8.150 nan 0.000 0.445 120 Q N -0.023 119.651 119.800 -0.211 0.000 2.170 120 Q HA -0.026 4.314 4.340 -0.000 0.000 0.203 120 Q C 1.921 177.868 176.000 -0.088 0.000 0.976 120 Q CA 1.937 57.680 55.803 -0.100 0.000 0.858 120 Q CB -1.047 27.638 28.738 -0.088 0.000 0.907 120 Q HN 0.519 nan 8.270 nan 0.000 0.433 121 G N -0.592 108.078 108.800 -0.217 0.000 2.446 121 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.217 121 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.217 121 G C 0.991 175.888 174.900 -0.005 0.000 1.168 121 G CA 0.863 45.898 45.100 -0.108 0.000 0.771 121 G HN 0.355 nan 8.290 nan 0.000 0.551 122 F N 1.118 120.823 119.950 -0.408 0.000 2.075 122 F HA 0.046 4.573 4.527 -0.000 0.000 0.297 122 F C 2.844 178.646 175.800 0.003 0.000 1.113 122 F CA 0.920 58.617 58.000 -0.504 0.000 1.218 122 F CB -0.982 37.640 39.000 -0.631 0.000 0.984 122 F HN 0.047 nan 8.300 nan 0.000 0.472 123 R N 0.135 120.771 120.500 0.226 0.000 2.105 123 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 123 R C 1.827 178.249 176.300 0.203 0.000 1.135 123 R CA 1.710 57.937 56.100 0.211 0.000 0.967 123 R CB -0.667 29.715 30.300 0.138 0.000 0.861 123 R HN 0.224 nan 8.270 nan 0.000 0.442 124 D N 0.379 120.886 120.400 0.179 0.000 2.092 124 D HA -0.154 4.485 4.640 -0.000 0.000 0.193 124 D C 1.825 178.248 176.300 0.205 0.000 0.994 124 D CA 1.095 55.205 54.000 0.184 0.000 0.828 124 D CB -0.041 40.870 40.800 0.185 0.000 0.963 124 D HN 0.013 nan 8.370 nan 0.000 0.450 125 I N 1.080 121.784 120.570 0.224 0.000 2.163 125 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 125 I C 2.136 178.406 176.117 0.255 0.000 1.085 125 I CA 1.379 62.769 61.300 0.149 0.000 1.347 125 I CB -1.137 36.986 38.000 0.204 0.000 1.044 125 I HN 0.209 nan 8.210 nan 0.000 0.408 126 E N 0.442 120.855 120.200 0.355 0.000 2.118 126 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 126 E C 1.833 178.590 176.600 0.263 0.000 0.992 126 E CA 1.036 57.634 56.400 0.330 0.000 0.804 126 E CB -0.168 29.720 29.700 0.313 0.000 0.741 126 E HN 0.631 nan 8.360 nan 0.000 0.458 127 Q N -0.131 119.806 119.800 0.228 0.000 2.365 127 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 127 Q C 1.622 177.742 176.000 0.200 0.000 0.929 127 Q CA 0.013 55.930 55.803 0.189 0.000 0.948 127 Q CB 0.637 29.471 28.738 0.160 0.000 1.043 127 Q HN 0.029 nan 8.270 nan 0.000 0.505 128 S N 0.451 116.301 115.700 0.250 0.000 2.425 128 S HA -0.022 4.447 4.470 -0.000 0.000 0.225 128 S C 0.412 175.180 174.600 0.280 0.000 1.024 128 S CA 0.609 58.971 58.200 0.269 0.000 0.951 128 S CB 0.264 63.651 63.200 0.313 0.000 0.796 128 S HN 0.426 nan 8.310 nan 0.000 0.498 129 D N -0.808 119.779 120.400 0.312 0.000 2.683 129 D HA 0.038 4.678 4.640 -0.000 0.000 0.246 129 D C 0.085 176.456 176.300 0.117 0.000 1.238 129 D CA -0.284 53.835 54.000 0.198 0.000 0.759 129 D CB 1.098 42.016 40.800 0.197 0.000 1.349 129 D HN 0.023 nan 8.370 nan 0.000 0.426 130 E N 1.240 121.467 120.200 0.045 0.000 2.160 130 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 130 E C 1.885 178.447 176.600 -0.063 0.000 0.991 130 E CA 0.986 57.396 56.400 0.017 0.000 0.810 130 E CB 0.012 29.722 29.700 0.016 0.000 0.742 130 E HN 0.349 nan 8.360 nan 0.000 0.466 131 L N 0.080 121.184 121.223 -0.199 0.000 2.187 131 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 131 L C 1.090 177.664 176.870 -0.493 0.000 1.100 131 L CA 1.576 56.158 54.840 -0.431 0.000 0.765 131 L CB -0.138 41.500 42.059 -0.703 0.000 0.904 131 L HN 0.252 nan 8.230 nan 0.000 0.437 132 Y N -0.871 119.455 120.300 0.043 0.000 2.481 132 Y HA 0.227 4.776 4.550 -0.000 0.000 0.247 132 Y C 0.689 176.606 175.900 0.028 0.000 1.151 132 Y CA -0.939 57.185 58.100 0.041 0.000 1.238 132 Y CB -0.558 37.971 38.460 0.115 0.000 1.179 132 Y HN 0.278 nan 8.280 nan 0.000 0.524 133 E N 0.627 120.909 120.200 0.137 0.000 2.465 133 E HA -0.013 4.337 4.350 -0.000 0.000 0.260 133 E C -0.159 176.479 176.600 0.064 0.000 0.980 133 E CA 0.352 56.822 56.400 0.117 0.000 0.927 133 E CB 0.087 29.843 29.700 0.094 0.000 0.934 133 E HN 0.261 nan 8.360 nan 0.000 0.459 134 N N 1.426 120.174 118.700 0.081 0.000 2.909 134 N HA -0.219 4.521 4.740 -0.000 0.000 0.242 134 N C 0.396 175.872 175.510 -0.058 0.000 0.975 134 N CA 1.134 54.208 53.050 0.039 0.000 0.921 134 N CB -1.361 37.147 38.487 0.034 0.000 1.112 134 N HN 0.631 nan 8.380 nan 0.000 0.581 135 L N -1.326 119.801 121.223 -0.161 0.000 2.131 135 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 135 L C 0.953 177.463 176.870 -0.600 0.000 1.092 135 L CA 1.229 55.791 54.840 -0.462 0.000 0.759 135 L CB -0.246 41.410 42.059 -0.673 0.000 0.903 135 L HN 0.133 nan 8.230 nan 0.000 0.435 136 F N -0.385 119.503 119.950 -0.103 0.000 2.639 136 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 136 F C 2.009 177.749 175.800 -0.100 0.000 1.109 136 F CA -0.295 57.576 58.000 -0.215 0.000 1.335 136 F CB -0.424 38.316 39.000 -0.432 0.000 1.014 136 F HN 0.152 nan 8.300 nan 0.000 0.537 137 E N -0.289 119.942 120.200 0.051 0.000 2.204 137 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 137 E C 0.566 177.177 176.600 0.018 0.000 0.990 137 E CA 1.472 57.905 56.400 0.056 0.000 0.821 137 E CB -0.350 29.370 29.700 0.033 0.000 0.750 137 E HN 0.348 nan 8.360 nan 0.000 0.477 138 D N 0.930 121.306 120.400 -0.039 0.000 2.349 138 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 138 D C 0.243 176.469 176.300 -0.122 0.000 1.029 138 D CA 0.388 54.339 54.000 -0.082 0.000 0.879 138 D CB 0.306 41.032 40.800 -0.123 0.000 0.906 138 D HN 0.245 nan 8.370 nan 0.000 0.528 139 I N 1.614 122.152 120.570 -0.053 0.000 2.312 139 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 139 I C 0.024 176.195 176.117 0.090 0.000 1.008 139 I CA -0.494 60.774 61.300 -0.052 0.000 1.226 139 I CB 1.428 39.493 38.000 0.108 0.000 1.371 139 I HN -0.267 nan 8.210 nan 0.000 0.468 140 D N 7.177 127.634 120.400 0.094 0.000 2.460 140 D HA 0.275 4.914 4.640 -0.000 0.000 0.232 140 D C 0.744 177.223 176.300 0.300 0.000 1.079 140 D CA -0.393 53.729 54.000 0.203 0.000 0.864 140 D CB 1.076 41.980 40.800 0.174 0.000 1.048 140 D HN 0.405 nan 8.370 nan 0.000 0.523 141 L N 2.881 124.204 121.223 0.167 0.000 2.622 141 L HA -0.039 4.300 4.340 -0.000 0.000 0.233 141 L C 0.495 177.157 176.870 -0.347 0.000 1.156 141 L CA 0.578 55.376 54.840 -0.071 0.000 0.866 141 L CB -0.224 41.663 42.059 -0.287 0.000 0.980 141 L HN 0.469 nan 8.230 nan 0.000 0.448 142 Y N -1.828 118.543 120.300 0.120 0.000 2.612 142 Y HA 0.192 4.742 4.550 -0.000 0.000 0.250 142 Y C 1.368 177.316 175.900 0.080 0.000 1.175 142 Y CA -0.606 57.536 58.100 0.070 0.000 1.205 142 Y CB 0.330 38.817 38.460 0.045 0.000 1.201 142 Y HN -0.082 nan 8.280 nan 0.000 0.532 143 S N 1.265 117.095 115.700 0.216 0.000 2.546 143 S HA -0.032 4.438 4.470 -0.000 0.000 0.290 143 S C 1.436 176.115 174.600 0.131 0.000 1.290 143 S CA -0.314 57.999 58.200 0.189 0.000 1.069 143 S CB 0.537 63.893 63.200 0.260 0.000 0.846 143 S HN 0.237 nan 8.310 nan 0.000 0.495 144 K N 4.207 124.673 120.400 0.110 0.000 2.442 144 K HA -0.045 4.275 4.320 -0.000 0.000 0.198 144 K C 1.549 178.188 176.600 0.065 0.000 1.044 144 K CA 1.099 57.433 56.287 0.079 0.000 0.948 144 K CB -0.129 32.410 32.500 0.066 0.000 0.762 144 K HN 0.646 nan 8.250 nan 0.000 0.472 145 K N 0.318 120.768 120.400 0.082 0.000 2.288 145 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 145 K C 1.914 178.533 176.600 0.031 0.000 1.048 145 K CA 0.493 56.824 56.287 0.072 0.000 0.956 145 K CB 0.055 32.626 32.500 0.117 0.000 0.746 145 K HN 0.057 nan 8.250 nan 0.000 0.461 146 L N -0.316 120.911 121.223 0.006 0.000 2.418 146 L HA 0.070 4.410 4.340 -0.000 0.000 0.218 146 L C 0.852 177.702 176.870 -0.034 0.000 1.125 146 L CA 0.042 54.842 54.840 -0.066 0.000 0.835 146 L CB 0.188 42.171 42.059 -0.126 0.000 0.953 146 L HN 0.205 nan 8.230 nan 0.000 0.454 147 G N -2.306 106.496 108.800 0.003 0.000 2.368 147 G HA2 0.317 4.277 3.960 -0.000 0.000 0.303 147 G HA3 0.317 4.277 3.960 -0.000 0.000 0.303 147 G C -0.150 174.767 174.900 0.029 0.000 1.590 147 G CA -0.253 44.852 45.100 0.009 0.000 0.938 147 G HN -0.148 nan 8.290 nan 0.000 0.675 148 A N -0.302 122.532 122.820 0.024 0.000 2.123 148 A HA 0.525 4.845 4.320 -0.000 0.000 0.214 148 A C 1.559 179.161 177.584 0.030 0.000 1.152 148 A CA 2.176 54.231 52.037 0.028 0.000 0.728 148 A CB -0.295 18.717 19.000 0.021 0.000 0.814 148 A HN 2.049 nan 8.150 nan 0.000 0.464 149 T N -5.457 109.114 114.554 0.028 0.000 2.924 149 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 149 T C -2.404 172.321 174.700 0.042 0.000 1.045 149 T CA -1.849 60.268 62.100 0.029 0.000 1.015 149 T CB 1.899 70.777 68.868 0.017 0.000 1.103 149 T HN -0.145 nan 8.240 nan 0.000 0.496 150 P HA -0.086 nan 4.420 nan 0.000 0.215 150 P C 1.485 178.810 177.300 0.042 0.000 1.153 150 P CA 1.125 64.268 63.100 0.072 0.000 0.853 150 P CB 0.042 31.777 31.700 0.058 0.000 0.788 151 Q N -0.285 119.529 119.800 0.023 0.000 2.096 151 Q HA -0.206 4.133 4.340 -0.000 0.000 0.204 151 Q C 2.192 178.199 176.000 0.011 0.000 0.982 151 Q CA 1.668 57.479 55.803 0.014 0.000 0.850 151 Q CB -0.691 28.051 28.738 0.007 0.000 0.901 151 Q HN 0.076 nan 8.270 nan 0.000 0.422 152 K N 0.769 121.175 120.400 0.009 0.000 2.057 152 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 152 K C 1.904 178.498 176.600 -0.010 0.000 1.050 152 K CA 1.557 57.843 56.287 -0.001 0.000 0.935 152 K CB -0.030 32.470 32.500 0.000 0.000 0.715 152 K HN 0.283 nan 8.250 nan 0.000 0.439 153 Q N 0.038 119.838 119.800 -0.000 0.000 2.084 153 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 153 Q C 1.936 177.917 176.000 -0.031 0.000 0.978 153 Q CA 1.414 57.203 55.803 -0.024 0.000 0.844 153 Q CB -0.382 28.356 28.738 -0.001 0.000 0.898 153 Q HN 0.394 nan 8.270 nan 0.000 0.426 154 N N 1.204 119.908 118.700 0.006 0.000 2.084 154 N HA -0.241 4.499 4.740 -0.000 0.000 0.190 154 N C 1.843 177.389 175.510 0.060 0.000 1.030 154 N CA 1.517 54.605 53.050 0.064 0.000 0.849 154 N CB 0.013 38.535 38.487 0.058 0.000 1.012 154 N HN 0.321 nan 8.380 nan 0.000 0.423 155 Q N -0.140 119.670 119.800 0.016 0.000 2.096 155 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 155 Q C 1.612 177.584 176.000 -0.047 0.000 0.982 155 Q CA 2.117 57.913 55.803 -0.012 0.000 0.850 155 Q CB -0.070 28.658 28.738 -0.016 0.000 0.901 155 Q HN 0.367 nan 8.270 nan 0.000 0.422 156 T N 0.195 114.713 114.554 -0.059 0.000 2.674 156 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 156 T C 1.886 176.513 174.700 -0.121 0.000 1.039 156 T CA 1.507 63.549 62.100 -0.097 0.000 1.150 156 T CB -0.283 68.517 68.868 -0.114 0.000 0.864 156 T HN 0.131 nan 8.240 nan 0.000 0.427 157 V N 1.889 121.734 119.914 -0.114 0.000 2.407 157 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 157 V C 2.898 178.892 176.094 -0.166 0.000 1.055 157 V CA 1.617 63.844 62.300 -0.122 0.000 1.049 157 V CB -1.300 30.488 31.823 -0.058 0.000 0.662 157 V HN 0.529 nan 8.190 nan 0.000 0.455 158 A N 0.198 122.908 122.820 -0.183 0.000 1.902 158 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 158 A C 2.460 179.919 177.584 -0.207 0.000 1.181 158 A CA 2.148 54.005 52.037 -0.300 0.000 0.623 158 A CB -0.822 18.053 19.000 -0.207 0.000 0.818 158 A HN 0.581 nan 8.150 nan 0.000 0.443 159 A N -0.415 122.323 122.820 -0.137 0.000 1.908 159 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 159 A C 1.478 179.006 177.584 -0.092 0.000 1.181 159 A CA 1.385 53.358 52.037 -0.106 0.000 0.627 159 A CB -1.041 17.903 19.000 -0.094 0.000 0.818 159 A HN 0.353 nan 8.150 nan 0.000 0.445 163 E N 1.415 121.620 120.200 0.008 0.000 2.106 163 E HA -0.084 4.265 4.350 -0.000 0.000 0.192 163 E C 1.806 178.445 176.600 0.064 0.000 0.984 163 E CA 0.998 57.409 56.400 0.019 0.000 0.806 163 E CB 0.142 29.837 29.700 -0.007 0.000 0.750 163 E HN 0.085 nan 8.360 nan 0.000 0.458 164 L N 0.829 122.123 121.223 0.118 0.000 2.072 164 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 164 L C 2.297 179.293 176.870 0.210 0.000 1.079 164 L CA 1.495 56.433 54.840 0.165 0.000 0.752 164 L CB -1.180 41.020 42.059 0.234 0.000 0.906 164 L HN 0.015 nan 8.230 nan 0.000 0.436 165 A N -0.915 122.087 122.820 0.303 0.000 1.927 165 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 165 A C 2.272 179.951 177.584 0.157 0.000 1.185 165 A CA 2.252 54.464 52.037 0.291 0.000 0.639 165 A CB -1.087 18.000 19.000 0.145 0.000 0.820 165 A HN 0.256 nan 8.150 nan 0.000 0.451 166 V N 0.171 120.148 119.914 0.106 0.000 2.913 166 V HA -0.061 4.059 4.120 -0.000 0.000 0.260 166 V C 1.093 177.240 176.094 0.088 0.000 1.098 166 V CA 0.627 62.976 62.300 0.080 0.000 1.121 166 V CB -0.953 30.903 31.823 0.054 0.000 0.714 166 V HN 0.422 nan 8.190 nan 0.000 0.487 167 L N 0.794 122.075 121.223 0.095 0.000 2.371 167 L HA 0.320 4.659 4.340 -0.000 0.000 0.272 167 L C 0.127 177.062 176.870 0.109 0.000 1.124 167 L CA -0.238 54.659 54.840 0.094 0.000 0.816 167 L CB 0.384 42.497 42.059 0.090 0.000 1.129 167 L HN 0.074 nan 8.230 nan 0.000 0.448 168 D N 2.084 122.553 120.400 0.114 0.000 2.313 168 D HA 0.248 4.887 4.640 -0.000 0.000 0.239 168 D C 0.406 176.784 176.300 0.131 0.000 1.142 168 D CA -0.305 53.776 54.000 0.134 0.000 0.847 168 D CB 1.761 42.634 40.800 0.123 0.000 1.082 168 D HN 0.335 nan 8.370 nan 0.000 0.480 169 V N 1.865 121.870 119.914 0.152 0.000 3.473 169 V HA 0.476 4.595 4.120 -0.000 0.000 0.253 169 V C 1.122 177.352 176.094 0.226 0.000 1.340 169 V CA 0.697 63.098 62.300 0.169 0.000 1.103 169 V CB 0.215 32.141 31.823 0.172 0.000 0.881 169 V HN 0.445 nan 8.190 nan 0.000 0.451 170 A N 0.332 123.281 122.820 0.215 0.000 2.508 170 A HA 0.714 5.034 4.320 -0.000 0.000 0.250 170 A C 1.712 179.323 177.584 0.044 0.000 1.208 170 A CA 0.755 52.899 52.037 0.178 0.000 0.960 170 A CB 0.007 19.048 19.000 0.067 0.000 1.099 170 A HN 0.582 nan 8.150 nan 0.000 0.542 171 G N -0.412 108.347 108.800 -0.067 0.000 2.624 171 G HA2 0.039 3.999 3.960 -0.000 0.000 0.216 171 G HA3 0.039 3.999 3.960 -0.000 0.000 0.216 171 G C 1.013 175.581 174.900 -0.553 0.000 1.274 171 G CA 1.042 45.740 45.100 -0.669 0.000 0.856 171 G HN 0.605 nan 8.290 nan 0.000 0.555 172 H N -0.447 118.544 119.070 -0.133 0.000 2.893 172 H HA 0.473 5.029 4.556 -0.000 0.000 0.270 172 H C 2.352 177.664 175.328 -0.027 0.000 1.095 172 H CA 0.147 56.145 56.048 -0.083 0.000 1.186 172 H CB 0.923 30.642 29.762 -0.072 0.000 1.562 172 H HN 0.387 nan 8.280 nan 0.000 0.536 173 A N 1.055 123.933 122.820 0.095 0.000 1.883 173 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 173 A C 2.027 179.646 177.584 0.059 0.000 1.186 173 A CA 1.529 53.616 52.037 0.083 0.000 0.624 173 A CB -1.013 18.041 19.000 0.089 0.000 0.822 173 A HN 0.579 nan 8.150 nan 0.000 0.444 174 G N -0.471 108.362 108.800 0.055 0.000 2.574 174 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.286 174 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.286 174 G C -0.193 174.710 174.900 0.004 0.000 1.212 174 G CA 0.336 45.458 45.100 0.036 0.000 0.979 174 G HN 0.557 nan 8.290 nan 0.000 0.557 178 G N 1.006 109.610 108.800 -0.326 0.000 2.476 178 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 178 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 178 G C 0.962 175.631 174.900 -0.386 0.000 1.164 178 G CA 1.356 46.038 45.100 -0.696 0.000 0.768 178 G HN 0.499 nan 8.290 nan 0.000 0.560 179 D N 0.933 121.212 120.400 -0.201 0.000 2.117 179 D HA -0.008 4.632 4.640 -0.000 0.000 0.198 179 D C 2.853 179.087 176.300 -0.109 0.000 0.982 179 D CA 1.207 55.108 54.000 -0.164 0.000 0.828 179 D CB -0.550 40.166 40.800 -0.141 0.000 0.967 179 D HN 0.303 nan 8.370 nan 0.000 0.464 180 A N 0.130 123.013 122.820 0.106 0.000 1.933 180 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 180 A C 2.166 179.927 177.584 0.295 0.000 1.175 180 A CA 1.151 53.377 52.037 0.315 0.000 0.628 180 A CB -0.946 18.232 19.000 0.297 0.000 0.814 180 A HN 0.273 nan 8.150 nan 0.000 0.444 181 Y N 0.266 120.607 120.300 0.070 0.000 2.200 181 Y HA -0.129 4.420 4.550 -0.000 0.000 0.290 181 Y C 2.381 178.344 175.900 0.105 0.000 1.137 181 Y CA 2.019 60.180 58.100 0.100 0.000 1.163 181 Y CB -0.217 38.259 38.460 0.026 0.000 0.988 181 Y HN 0.417 nan 8.280 nan 0.000 0.518 182 E N -0.709 119.578 120.200 0.144 0.000 2.110 182 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 182 E C 1.894 178.450 176.600 -0.074 0.000 0.988 182 E CA 1.709 58.145 56.400 0.060 0.000 0.804 182 E CB -0.651 29.073 29.700 0.040 0.000 0.745 182 E HN 0.530 nan 8.360 nan 0.000 0.458 183 Y N 0.346 120.551 120.300 -0.160 0.000 2.181 183 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 183 Y C 2.205 177.768 175.900 -0.562 0.000 1.146 183 Y CA 1.147 58.930 58.100 -0.528 0.000 1.164 183 Y CB -0.537 37.345 38.460 -0.963 0.000 0.982 183 Y HN 0.067 nan 8.280 nan 0.000 0.515 184 L N -0.641 120.554 121.223 -0.046 0.000 2.012 184 L HA -0.282 4.057 4.340 -0.000 0.000 0.210 184 L C 2.282 179.201 176.870 0.081 0.000 1.073 184 L CA 1.586 56.510 54.840 0.141 0.000 0.748 184 L CB -0.723 41.481 42.059 0.242 0.000 0.891 184 L HN 0.223 nan 8.230 nan 0.000 0.431 185 I N -0.383 120.176 120.570 -0.019 0.000 2.226 185 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 185 I C 2.615 178.594 176.117 -0.230 0.000 1.100 185 I CA 1.417 62.717 61.300 0.001 0.000 1.374 185 I CB -0.875 37.125 38.000 0.000 0.000 1.057 185 I HN 0.299 nan 8.210 nan 0.000 0.413 186 G N -0.028 108.480 108.800 -0.487 0.000 2.418 186 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 186 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 186 G C 1.563 176.070 174.900 -0.656 0.000 1.158 186 G CA 0.724 45.254 45.100 -0.951 0.000 0.771 186 G HN 0.273 nan 8.290 nan 0.000 0.545 187 Q N -0.057 119.423 119.800 -0.534 0.000 2.084 187 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 187 Q C 2.099 177.823 176.000 -0.459 0.000 0.978 187 Q CA 1.296 56.715 55.803 -0.640 0.000 0.844 187 Q CB -0.556 27.619 28.738 -0.938 0.000 0.898 187 Q HN 0.458 nan 8.270 nan 0.000 0.426 188 F N -0.282 119.580 119.950 -0.146 0.000 2.365 188 F HA 0.000 4.527 4.527 -0.000 0.000 0.300 188 F C 2.108 177.842 175.800 -0.110 0.000 1.090 188 F CA 0.865 58.850 58.000 -0.026 0.000 1.408 188 F CB -0.662 38.350 39.000 0.020 0.000 1.060 188 F HN 0.186 nan 8.300 nan 0.000 0.534 189 A N -0.351 122.439 122.820 -0.051 0.000 1.898 189 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 189 A C 2.318 179.864 177.584 -0.065 0.000 1.181 189 A CA 2.084 54.112 52.037 -0.015 0.000 0.620 189 A CB -1.294 17.675 19.000 -0.052 0.000 0.819 189 A HN 0.384 nan 8.150 nan 0.000 0.442 190 T N -3.189 111.150 114.554 -0.358 0.000 2.985 190 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 190 T C 0.890 175.482 174.700 -0.180 0.000 1.076 190 T CA 1.309 63.165 62.100 -0.407 0.000 1.135 190 T CB -0.268 68.159 68.868 -0.734 0.000 0.890 190 T HN 0.269 nan 8.240 nan 0.000 0.480 191 D N 1.441 121.772 120.400 -0.115 0.000 2.519 191 D HA 0.197 4.837 4.640 -0.000 0.000 0.238 191 D C 1.431 177.756 176.300 0.041 0.000 1.192 191 D CA 0.319 54.313 54.000 -0.010 0.000 0.835 191 D CB 0.439 41.276 40.800 0.063 0.000 0.975 191 D HN 0.670 nan 8.370 nan 0.000 0.490 192 S N -1.806 113.911 115.700 0.029 0.000 2.891 192 S HA 0.265 4.735 4.470 -0.000 0.000 0.247 192 S C 1.601 176.223 174.600 0.036 0.000 1.063 192 S CA 0.734 58.961 58.200 0.046 0.000 0.857 192 S CB 0.823 64.065 63.200 0.070 0.000 0.800 192 S HN 0.162 nan 8.310 nan 0.000 0.540 193 G N 1.848 110.663 108.800 0.026 0.000 2.142 193 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.225 193 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.225 193 G C -0.148 174.783 174.900 0.051 0.000 1.015 193 G CA 0.183 45.297 45.100 0.023 0.000 0.716 193 G HN 0.644 nan 8.290 nan 0.000 0.508 194 K N -0.429 120.020 120.400 0.082 0.000 2.168 194 K HA 0.486 4.806 4.320 -0.000 0.000 0.258 194 K C 1.060 177.767 176.600 0.179 0.000 1.010 194 K CA -0.067 56.316 56.287 0.159 0.000 0.929 194 K CB 0.501 33.158 32.500 0.262 0.000 0.998 194 K HN 0.143 nan 8.250 nan 0.000 0.479 195 K N 0.066 120.620 120.400 0.258 0.000 2.517 195 K HA 0.236 4.556 4.320 -0.000 0.000 0.210 195 K C -0.795 176.112 176.600 0.511 0.000 1.166 195 K CA -0.185 56.285 56.287 0.304 0.000 1.030 195 K CB 1.589 34.199 32.500 0.183 0.000 0.974 195 K HN 0.581 nan 8.250 nan 0.000 0.585 196 A N -0.054 123.039 122.820 0.455 0.000 2.602 196 A HA 0.795 5.114 4.320 -0.000 0.000 0.290 196 A C -0.265 177.349 177.584 0.049 0.000 1.114 196 A CA -0.171 52.012 52.037 0.244 0.000 0.683 196 A CB 1.058 20.122 19.000 0.106 0.000 1.281 196 A HN 0.219 nan 8.150 nan 0.000 0.416 197 G N -0.389 108.304 108.800 -0.178 0.000 2.660 197 G HA2 0.044 4.004 3.960 -0.000 0.000 0.247 197 G HA3 0.044 4.004 3.960 -0.000 0.000 0.247 197 G C -0.604 174.031 174.900 -0.442 0.000 1.328 197 G CA -0.122 44.853 45.100 -0.208 0.000 0.884 197 G HN 1.055 nan 8.290 nan 0.000 0.531 198 E N 0.348 120.405 120.200 -0.239 0.000 2.166 198 E HA 0.402 4.752 4.350 -0.000 0.000 0.279 198 E C -0.306 176.306 176.600 0.021 0.000 1.095 198 E CA -0.074 56.202 56.400 -0.207 0.000 0.888 198 E CB 0.303 29.933 29.700 -0.118 0.000 1.041 198 E HN 0.274 nan 8.360 nan 0.000 0.414 199 F N 1.902 121.867 119.950 0.025 0.000 2.377 199 F HA 0.169 4.696 4.527 -0.000 0.000 0.328 199 F C 0.436 176.341 175.800 0.175 0.000 1.094 199 F CA -1.547 56.517 58.000 0.107 0.000 1.093 199 F CB 0.122 39.162 39.000 0.067 0.000 1.214 199 F HN 0.398 nan 8.300 nan 0.000 0.518 200 Y N 1.007 121.495 120.300 0.314 0.000 2.597 200 Y HA 0.140 4.690 4.550 -0.000 0.000 0.336 200 Y C 0.446 176.391 175.900 0.074 0.000 1.216 200 Y CA 0.263 58.476 58.100 0.188 0.000 1.463 200 Y CB 0.377 39.000 38.460 0.272 0.000 1.303 200 Y HN 0.527 nan 8.280 nan 0.000 0.576 201 T N 9.225 123.529 114.554 -0.416 0.000 2.733 201 T HA 0.257 4.607 4.350 -0.000 0.000 0.294 201 T C -2.512 171.892 174.700 -0.493 0.000 0.956 201 T CA -1.295 60.586 62.100 -0.365 0.000 0.987 201 T CB 0.825 69.552 68.868 -0.234 0.000 0.920 201 T HN 0.463 nan 8.240 nan 0.000 0.470 202 P HA 0.004 nan 4.420 nan 0.000 0.264 202 P C 1.130 178.338 177.300 -0.153 0.000 1.183 202 P CA -0.137 62.806 63.100 -0.260 0.000 0.763 202 P CB 0.544 31.965 31.700 -0.466 0.000 0.807 203 Q N 5.278 125.079 119.800 0.002 0.000 2.082 203 Q HA -0.213 4.126 4.340 -0.000 0.000 0.211 203 Q C -0.925 175.069 176.000 -0.010 0.000 1.002 203 Q CA 2.837 58.647 55.803 0.012 0.000 0.868 203 Q CB -1.877 26.908 28.738 0.078 0.000 0.931 203 Q HN 0.383 nan 8.270 nan 0.000 0.414 204 P HA -0.115 nan 4.420 nan 0.000 0.215 204 P C 1.652 178.918 177.300 -0.056 0.000 1.153 204 P CA 1.323 64.416 63.100 -0.012 0.000 0.853 204 P CB -0.087 31.621 31.700 0.012 0.000 0.788 205 V N -0.037 119.812 119.914 -0.108 0.000 2.358 205 V HA -0.204 3.915 4.120 -0.000 0.000 0.246 205 V C 2.452 178.487 176.094 -0.099 0.000 1.047 205 V CA 2.091 64.323 62.300 -0.113 0.000 1.035 205 V CB -1.730 29.980 31.823 -0.187 0.000 0.658 205 V HN 0.091 nan 8.190 nan 0.000 0.452 206 A N 0.163 122.918 122.820 -0.108 0.000 1.902 206 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 206 A C 2.337 179.875 177.584 -0.076 0.000 1.181 206 A CA 2.264 54.252 52.037 -0.081 0.000 0.623 206 A CB -0.489 18.458 19.000 -0.088 0.000 0.818 206 A HN 0.551 nan 8.150 nan 0.000 0.443 207 K N -0.799 119.542 120.400 -0.099 0.000 2.026 207 K HA -0.120 4.199 4.320 -0.000 0.000 0.208 207 K C 1.121 177.515 176.600 -0.344 0.000 1.048 207 K CA 0.926 57.035 56.287 -0.297 0.000 0.929 207 K CB -0.486 31.875 32.500 -0.230 0.000 0.713 207 K HN 0.356 nan 8.250 nan 0.000 0.439 211 Q N 0.868 120.579 119.800 -0.149 0.000 2.124 211 Q HA 0.082 4.422 4.340 -0.000 0.000 0.202 211 Q C 2.022 178.018 176.000 -0.007 0.000 0.977 211 Q CA 1.366 57.100 55.803 -0.115 0.000 0.850 211 Q CB -0.202 28.387 28.738 -0.249 0.000 0.901 211 Q HN 0.564 nan 8.270 nan 0.000 0.429 212 I N 0.350 120.870 120.570 -0.083 0.000 2.202 212 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 212 I C 2.432 178.558 176.117 0.015 0.000 1.091 212 I CA 0.814 62.032 61.300 -0.137 0.000 1.368 212 I CB -0.403 37.353 38.000 -0.407 0.000 1.058 212 I HN 0.143 nan 8.210 nan 0.000 0.410 213 A N 0.717 123.564 122.820 0.045 0.000 1.908 213 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 213 A C 1.938 179.558 177.584 0.060 0.000 1.181 213 A CA 1.744 53.823 52.037 0.069 0.000 0.627 213 A CB -0.949 18.088 19.000 0.062 0.000 0.818 213 A HN 0.403 nan 8.150 nan 0.000 0.445 214 F N -0.478 119.476 119.950 0.006 0.000 2.797 214 F HA 0.266 4.792 4.527 -0.000 0.000 0.302 214 F C 0.841 176.677 175.800 0.060 0.000 1.130 214 F CA -0.252 57.723 58.000 -0.043 0.000 1.387 214 F CB 0.000 38.874 39.000 -0.211 0.000 1.107 214 F HN 0.062 nan 8.300 nan 0.000 0.577 215 L N 1.196 122.552 121.223 0.221 0.000 2.700 215 L HA -0.040 4.300 4.340 -0.000 0.000 0.276 215 L C 1.349 178.324 176.870 0.174 0.000 1.200 215 L CA 1.212 56.164 54.840 0.187 0.000 0.951 215 L CB -0.223 41.960 42.059 0.207 0.000 1.226 215 L HN 0.599 nan 8.230 nan 0.000 0.489 216 G N 4.589 113.479 108.800 0.150 0.000 2.184 216 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.264 216 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.264 216 G C 0.816 175.803 174.900 0.145 0.000 0.975 216 G CA 0.555 45.730 45.100 0.125 0.000 0.642 216 G HN 0.730 nan 8.290 nan 0.000 0.536 217 R N -0.624 119.997 120.500 0.203 0.000 2.616 217 R HA 0.275 4.614 4.340 -0.000 0.000 0.427 217 R C 1.156 177.633 176.300 0.294 0.000 1.030 217 R CA 0.107 56.359 56.100 0.254 0.000 1.133 217 R CB 0.327 30.835 30.300 0.348 0.000 1.444 217 R HN 0.303 nan 8.270 nan 0.000 0.578 218 E N 0.924 121.253 120.200 0.215 0.000 2.265 218 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 218 E C 0.783 177.452 176.600 0.115 0.000 0.996 218 E CA 1.067 57.556 56.400 0.148 0.000 0.832 218 E CB 0.095 29.845 29.700 0.082 0.000 0.756 218 E HN 0.229 nan 8.360 nan 0.000 0.491 219 D N 0.118 120.593 120.400 0.126 0.000 2.349 219 D HA -0.015 4.625 4.640 -0.000 0.000 0.214 219 D C 0.266 176.644 176.300 0.129 0.000 1.063 219 D CA 0.063 54.124 54.000 0.102 0.000 0.847 219 D CB 0.189 41.036 40.800 0.079 0.000 0.933 219 D HN 0.090 nan 8.370 nan 0.000 0.513 220 K N 1.595 122.111 120.400 0.194 0.000 2.401 220 K HA 0.043 4.363 4.320 -0.000 0.000 0.278 220 K C -0.070 176.657 176.600 0.213 0.000 1.018 220 K CA 0.093 56.506 56.287 0.210 0.000 0.981 220 K CB 0.701 33.377 32.500 0.294 0.000 0.933 220 K HN -0.110 nan 8.250 nan 0.000 0.477 221 Q N 1.700 121.593 119.800 0.156 0.000 2.256 221 Q HA 0.295 4.635 4.340 -0.000 0.000 0.257 221 Q C 0.305 176.394 176.000 0.149 0.000 0.936 221 Q CA 0.130 56.018 55.803 0.141 0.000 0.903 221 Q CB 1.744 30.539 28.738 0.096 0.000 1.263 221 Q HN 1.012 nan 8.270 nan 0.000 0.440 222 G N 2.262 111.161 108.800 0.166 0.000 2.147 222 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 222 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 222 G C -0.342 174.674 174.900 0.192 0.000 1.005 222 G CA -0.206 44.989 45.100 0.158 0.000 0.713 222 G HN 0.585 nan 8.290 nan 0.000 0.515 223 F N 3.286 123.285 119.950 0.082 0.000 2.578 223 F HA 0.467 4.994 4.527 -0.000 0.000 0.381 223 F C 1.243 177.074 175.800 0.052 0.000 1.069 223 F CA 0.421 58.453 58.000 0.053 0.000 1.231 223 F CB 0.615 39.678 39.000 0.105 0.000 1.086 223 F HN 0.316 nan 8.300 nan 0.000 0.564 224 T N 6.003 120.560 114.554 0.004 0.000 2.767 224 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 224 T C -0.895 173.950 174.700 0.241 0.000 0.963 224 T CA -0.851 61.380 62.100 0.219 0.000 1.019 224 T CB 1.391 70.402 68.868 0.239 0.000 0.923 224 T HN 0.587 nan 8.240 nan 0.000 0.468 225 L N 3.763 125.175 121.223 0.315 0.000 2.356 225 L HA 0.646 4.986 4.340 -0.000 0.000 0.277 225 L C -1.603 175.402 176.870 0.225 0.000 0.996 225 L CA -1.120 53.889 54.840 0.281 0.000 0.822 225 L CB 1.631 43.842 42.059 0.253 0.000 1.256 225 L HN 0.825 nan 8.230 nan 0.000 0.413 226 Y N 4.170 124.447 120.300 -0.038 0.000 2.376 226 Y HA 0.618 5.168 4.550 -0.000 0.000 0.340 226 Y C -1.286 174.646 175.900 0.053 0.000 0.965 226 Y CA -0.936 57.084 58.100 -0.132 0.000 1.078 226 Y CB 1.492 39.654 38.460 -0.498 0.000 1.193 226 Y HN 0.660 nan 8.280 nan 0.000 0.452 227 D N 4.453 124.660 120.400 -0.321 0.000 2.402 227 D HA 0.368 5.008 4.640 -0.000 0.000 0.252 227 D C -0.151 175.869 176.300 -0.467 0.000 1.294 227 D CA -0.096 53.709 54.000 -0.325 0.000 0.948 227 D CB 1.649 42.400 40.800 -0.082 0.000 1.202 227 D HN 0.743 nan 8.370 nan 0.000 0.561 228 A N 2.946 125.398 122.820 -0.613 0.000 2.235 228 A HA 0.209 4.529 4.320 -0.000 0.000 0.208 228 A C 0.961 178.487 177.584 -0.098 0.000 1.172 228 A CA 1.068 52.940 52.037 -0.275 0.000 0.786 228 A CB -0.245 18.772 19.000 0.029 0.000 0.804 228 A HN 0.593 nan 8.150 nan 0.000 0.479 232 S N 0.273 115.982 115.700 0.014 0.000 2.607 232 S HA 0.370 4.839 4.470 -0.000 0.000 0.224 232 S C 1.918 176.498 174.600 -0.034 0.000 0.969 232 S CA 1.251 59.455 58.200 0.008 0.000 0.927 232 S CB 0.012 63.258 63.200 0.076 0.000 0.772 232 S HN 2.643 nan 8.310 nan 0.000 0.533 233 G N 0.806 109.574 108.800 -0.054 0.000 2.184 233 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.264 233 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.264 233 G C 0.994 175.814 174.900 -0.132 0.000 0.975 233 G CA 0.518 45.561 45.100 -0.095 0.000 0.642 233 G HN 0.617 nan 8.290 nan 0.000 0.536 234 S N -0.328 115.307 115.700 -0.109 0.000 2.370 234 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 234 S C 2.230 176.732 174.600 -0.163 0.000 1.033 234 S CA 1.603 59.718 58.200 -0.141 0.000 1.011 234 S CB -0.183 62.938 63.200 -0.131 0.000 0.852 234 S HN 0.741 nan 8.310 nan 0.000 0.457 235 L N 1.805 122.938 121.223 -0.150 0.000 2.027 235 L HA 0.071 4.410 4.340 -0.000 0.000 0.206 235 L C 1.972 178.837 176.870 -0.008 0.000 1.074 235 L CA 1.533 56.315 54.840 -0.097 0.000 0.745 235 L CB -0.738 41.267 42.059 -0.089 0.000 0.898 235 L HN 0.265 nan 8.230 nan 0.000 0.433 236 L N -0.965 120.267 121.223 0.015 0.000 2.046 236 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 236 L C 2.346 179.325 176.870 0.181 0.000 1.077 236 L CA 1.217 56.146 54.840 0.147 0.000 0.747 236 L CB -0.471 41.692 42.059 0.172 0.000 0.896 236 L HN 0.284 nan 8.230 nan 0.000 0.432 237 L N -0.130 121.055 121.223 -0.064 0.000 2.633 237 L HA -0.128 4.211 4.340 -0.000 0.000 0.235 237 L C 1.914 178.741 176.870 -0.070 0.000 1.163 237 L CA 0.207 54.938 54.840 -0.182 0.000 0.859 237 L CB -0.620 41.084 42.059 -0.592 0.000 0.973 237 L HN 0.359 nan 8.230 nan 0.000 0.451 238 N N 0.382 119.091 118.700 0.015 0.000 2.459 238 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 238 N C 1.893 177.428 175.510 0.042 0.000 1.046 238 N CA 1.004 54.091 53.050 0.061 0.000 0.904 238 N CB 0.244 38.826 38.487 0.157 0.000 0.964 238 N HN 0.347 nan 8.380 nan 0.000 0.444 239 A N 1.330 124.182 122.820 0.054 0.000 2.019 239 A HA -0.157 4.162 4.320 -0.000 0.000 0.219 239 A C 2.170 179.618 177.584 -0.227 0.000 1.164 239 A CA 1.144 53.079 52.037 -0.170 0.000 0.644 239 A CB -0.332 18.705 19.000 0.061 0.000 0.805 239 A HN 0.216 nan 8.150 nan 0.000 0.449 240 K N -0.568 119.801 120.400 -0.052 0.000 2.147 240 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 240 K C 2.252 178.737 176.600 -0.193 0.000 1.049 240 K CA 1.449 57.704 56.287 -0.054 0.000 0.936 240 K CB -0.129 32.393 32.500 0.038 0.000 0.722 240 K HN 0.454 nan 8.250 nan 0.000 0.446 241 R N -1.030 119.271 120.500 -0.332 0.000 2.112 241 R HA -0.029 4.311 4.340 -0.000 0.000 0.216 241 R C 1.124 176.966 176.300 -0.762 0.000 1.080 241 R CA 0.941 56.690 56.100 -0.585 0.000 0.996 241 R CB 0.142 29.943 30.300 -0.833 0.000 0.902 241 R HN 0.201 nan 8.270 nan 0.000 0.449 242 Y N -0.734 119.410 120.300 -0.259 0.000 2.457 242 Y HA 0.273 4.822 4.550 -0.000 0.000 0.263 242 Y C 0.518 176.126 175.900 -0.487 0.000 1.164 242 Y CA -0.184 57.726 58.100 -0.318 0.000 1.274 242 Y CB 0.553 38.845 38.460 -0.280 0.000 1.097 242 Y HN -0.105 nan 8.280 nan 0.000 0.523 243 S N 0.254 115.645 115.700 -0.514 0.000 2.509 243 S HA 0.381 4.851 4.470 -0.000 0.000 0.297 243 S C 0.843 175.318 174.600 -0.208 0.000 1.118 243 S CA -0.689 57.217 58.200 -0.489 0.000 1.074 243 S CB 1.079 63.909 63.200 -0.617 0.000 1.038 243 S HN 0.378 nan 8.310 nan 0.000 0.498 244 R N 1.555 121.998 120.500 -0.095 0.000 2.317 244 R HA 0.204 4.544 4.340 -0.000 0.000 0.208 244 R C -0.038 176.251 176.300 -0.018 0.000 0.914 244 R CA 0.224 56.298 56.100 -0.044 0.000 1.060 244 R CB 0.189 30.486 30.300 -0.006 0.000 1.015 244 R HN 0.541 nan 8.270 nan 0.000 0.498 245 Q N 0.195 119.986 119.800 -0.014 0.000 2.506 245 Q HA 0.153 4.492 4.340 -0.000 0.000 0.380 245 Q C -2.057 173.955 176.000 0.019 0.000 0.867 245 Q CA -1.425 54.393 55.803 0.025 0.000 1.093 245 Q CB 1.432 30.212 28.738 0.070 0.000 1.388 245 Q HN 0.130 nan 8.270 nan 0.000 0.400 246 P HA -0.174 nan 4.420 nan 0.000 0.218 246 P C 0.827 178.171 177.300 0.074 0.000 1.148 246 P CA 1.240 64.345 63.100 0.008 0.000 0.822 246 P CB 0.504 32.196 31.700 -0.013 0.000 0.784 247 Q N -0.349 119.490 119.800 0.065 0.000 2.482 247 Q HA 0.009 4.349 4.340 -0.000 0.000 0.209 247 Q C 1.586 177.641 176.000 0.092 0.000 0.961 247 Q CA 1.318 57.171 55.803 0.083 0.000 0.945 247 Q CB -0.759 28.015 28.738 0.060 0.000 1.012 247 Q HN 0.447 nan 8.270 nan 0.000 0.515 248 T N -4.515 110.094 114.554 0.092 0.000 3.040 248 T HA 0.226 4.575 4.350 -0.000 0.000 0.266 248 T C 0.713 175.484 174.700 0.117 0.000 1.005 248 T CA -0.290 61.872 62.100 0.104 0.000 0.906 248 T CB 0.260 69.188 68.868 0.100 0.000 1.082 248 T HN -0.167 nan 8.240 nan 0.000 0.531 249 V N 2.958 122.925 119.914 0.088 0.000 2.540 249 V HA 0.195 4.315 4.120 -0.000 0.000 0.297 249 V C 0.233 176.282 176.094 -0.075 0.000 1.024 249 V CA -0.229 62.078 62.300 0.011 0.000 1.105 249 V CB 0.874 32.606 31.823 -0.152 0.000 0.938 249 V HN 0.348 nan 8.190 nan 0.000 0.482 250 V N 6.922 126.847 119.914 0.018 0.000 2.333 250 V HA 0.337 4.457 4.120 -0.000 0.000 0.274 250 V C -0.533 175.583 176.094 0.037 0.000 1.028 250 V CA -0.698 61.662 62.300 0.099 0.000 0.851 250 V CB 0.624 32.615 31.823 0.280 0.000 1.000 250 V HN 0.680 nan 8.190 nan 0.000 0.456 251 Y N 4.743 125.104 120.300 0.102 0.000 2.313 251 Y HA 0.595 5.145 4.550 -0.000 0.000 0.332 251 Y C -0.233 175.638 175.900 -0.048 0.000 1.071 251 Y CA -0.458 57.702 58.100 0.099 0.000 1.169 251 Y CB 0.980 39.479 38.460 0.065 0.000 1.192 251 Y HN 0.512 nan 8.280 nan 0.000 0.487 252 F N 1.763 121.895 119.950 0.303 0.000 2.499 252 F HA 0.692 5.219 4.527 -0.000 0.000 0.333 252 F C 0.373 176.424 175.800 0.419 0.000 1.138 252 F CA -0.975 57.225 58.000 0.334 0.000 0.945 252 F CB 1.954 40.848 39.000 -0.177 0.000 1.181 252 F HN 0.551 nan 8.300 nan 0.000 0.435 253 G N 2.372 111.530 108.800 0.597 0.000 2.667 253 G HA2 0.578 4.538 3.960 -0.000 0.000 0.298 253 G HA3 0.578 4.538 3.960 -0.000 0.000 0.298 253 G C -2.272 172.798 174.900 0.283 0.000 1.377 253 G CA -0.684 44.626 45.100 0.351 0.000 0.964 253 G HN 0.506 nan 8.290 nan 0.000 0.493 254 Q N -0.019 119.880 119.800 0.164 0.000 2.375 254 Q HA 0.640 4.979 4.340 -0.000 0.000 0.271 254 Q C -1.561 174.443 176.000 0.008 0.000 1.074 254 Q CA -0.728 55.108 55.803 0.054 0.000 0.808 254 Q CB 2.493 31.327 28.738 0.160 0.000 1.327 254 Q HN 0.480 nan 8.270 nan 0.000 0.441 255 E N 3.226 123.399 120.200 -0.044 0.000 2.304 255 E HA 0.160 4.510 4.350 -0.000 0.000 0.277 255 E C -1.344 175.182 176.600 -0.123 0.000 0.898 255 E CA -0.531 55.844 56.400 -0.040 0.000 0.764 255 E CB 1.555 31.284 29.700 0.048 0.000 1.216 255 E HN 0.637 nan 8.360 nan 0.000 0.419 256 L N 4.029 125.200 121.223 -0.086 0.000 2.095 256 L HA 0.270 4.609 4.340 -0.000 0.000 0.204 256 L C 0.478 177.289 176.870 -0.097 0.000 1.080 256 L CA 1.210 55.991 54.840 -0.098 0.000 0.759 256 L CB -0.274 41.761 42.059 -0.039 0.000 0.914 256 L HN 0.636 nan 8.230 nan 0.000 0.439 257 N N -0.209 118.458 118.700 -0.054 0.000 2.431 257 N HA -0.055 4.685 4.740 -0.000 0.000 0.265 257 N C 0.613 176.111 175.510 -0.020 0.000 1.184 257 N CA 0.642 53.671 53.050 -0.035 0.000 0.943 257 N CB 1.246 39.723 38.487 -0.016 0.000 1.080 257 N HN 0.260 nan 8.380 nan 0.000 0.477 258 T N 1.834 116.365 114.554 -0.037 0.000 2.720 258 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 258 T C 1.896 176.629 174.700 0.055 0.000 1.037 258 T CA 1.654 63.758 62.100 0.006 0.000 1.144 258 T CB -0.167 68.685 68.868 -0.028 0.000 0.864 258 T HN 0.604 nan 8.240 nan 0.000 0.444 259 S N 0.503 116.201 115.700 -0.003 0.000 2.368 259 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 259 S C 2.184 176.757 174.600 -0.045 0.000 1.030 259 S CA 1.891 60.068 58.200 -0.039 0.000 0.999 259 S CB -0.741 62.426 63.200 -0.055 0.000 0.844 259 S HN 0.559 nan 8.310 nan 0.000 0.459 260 T N 0.493 115.038 114.554 -0.015 0.000 2.904 260 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 260 T C 1.420 176.122 174.700 0.003 0.000 1.059 260 T CA 1.285 63.376 62.100 -0.015 0.000 1.137 260 T CB -0.486 68.385 68.868 0.004 0.000 0.879 260 T HN 0.613 nan 8.240 nan 0.000 0.467 261 Y N 3.100 123.334 120.300 -0.110 0.000 2.145 261 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 261 Y C 2.110 177.922 175.900 -0.147 0.000 1.145 261 Y CA 1.206 59.231 58.100 -0.125 0.000 1.148 261 Y CB -0.604 37.775 38.460 -0.135 0.000 0.981 261 Y HN 0.091 nan 8.280 nan 0.000 0.507 262 N N 0.437 119.014 118.700 -0.206 0.000 2.166 262 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 262 N C 1.881 177.172 175.510 -0.365 0.000 1.019 262 N CA 1.419 54.254 53.050 -0.359 0.000 0.856 262 N CB -0.769 37.567 38.487 -0.252 0.000 0.993 262 N HN 0.430 nan 8.380 nan 0.000 0.426 263 L N 1.174 122.252 121.223 -0.241 0.000 2.046 263 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 263 L C 2.075 178.842 176.870 -0.171 0.000 1.077 263 L CA 1.558 56.285 54.840 -0.189 0.000 0.747 263 L CB -0.991 41.000 42.059 -0.114 0.000 0.896 263 L HN 0.132 nan 8.230 nan 0.000 0.432 264 A N -0.386 122.324 122.820 -0.182 0.000 1.908 264 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 264 A C 1.710 179.143 177.584 -0.251 0.000 1.181 264 A CA 0.948 52.880 52.037 -0.175 0.000 0.627 264 A CB -0.515 18.395 19.000 -0.149 0.000 0.818 264 A HN 0.496 nan 8.150 nan 0.000 0.445 270 L N 1.084 122.232 121.223 -0.124 0.000 2.551 270 L HA -0.035 4.305 4.340 -0.000 0.000 0.228 270 L C 1.626 178.269 176.870 -0.377 0.000 1.153 270 L CA 1.919 56.480 54.840 -0.467 0.000 0.851 270 L CB -1.011 40.646 42.059 -0.670 0.000 0.959 270 L HN 0.273 nan 8.230 nan 0.000 0.451 271 H N -1.091 117.865 119.070 -0.189 0.000 2.549 271 H HA 0.375 4.931 4.556 -0.000 0.000 0.279 271 H C 1.514 176.792 175.328 -0.082 0.000 1.018 271 H CA 0.219 56.188 56.048 -0.132 0.000 1.175 271 H CB 0.176 29.860 29.762 -0.130 0.000 1.485 271 H HN 0.176 nan 8.280 nan 0.000 0.543 272 G N 0.736 109.544 108.800 0.013 0.000 2.198 272 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 272 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 272 G C -0.013 174.920 174.900 0.054 0.000 1.025 272 G CA 0.410 45.538 45.100 0.045 0.000 0.769 272 G HN 0.254 nan 8.290 nan 0.000 0.507 273 V N 1.417 121.353 119.914 0.037 0.000 2.470 273 V HA 0.266 4.386 4.120 -0.000 0.000 0.276 273 V C -1.117 174.999 176.094 0.036 0.000 1.040 273 V CA -1.108 61.220 62.300 0.047 0.000 1.008 273 V CB 1.014 32.809 31.823 -0.047 0.000 0.990 273 V HN 0.174 nan 8.190 nan 0.000 0.477 274 P HA 0.055 nan 4.420 nan 0.000 0.264 274 P C 1.145 178.434 177.300 -0.017 0.000 1.183 274 P CA -0.150 62.965 63.100 0.025 0.000 0.763 274 P CB 0.415 32.140 31.700 0.041 0.000 0.807 275 I N 3.160 123.704 120.570 -0.044 0.000 2.236 275 I HA -0.241 3.929 4.170 -0.000 0.000 0.249 275 I C 1.934 177.954 176.117 -0.161 0.000 1.102 275 I CA 1.878 63.117 61.300 -0.103 0.000 1.365 275 I CB -1.357 36.589 38.000 -0.089 0.000 1.051 275 I HN 0.530 nan 8.210 nan 0.000 0.420 276 E N 0.530 120.668 120.200 -0.102 0.000 2.502 276 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 276 E C 0.606 177.141 176.600 -0.108 0.000 1.062 276 E CA 0.471 56.802 56.400 -0.116 0.000 0.867 276 E CB -0.500 29.200 29.700 -0.001 0.000 0.888 276 E HN 0.453 nan 8.360 nan 0.000 0.510 277 N N 0.863 119.521 118.700 -0.070 0.000 2.214 277 N HA 0.080 4.820 4.740 -0.000 0.000 0.214 277 N C -0.544 174.969 175.510 0.006 0.000 1.132 277 N CA 0.068 53.151 53.050 0.055 0.000 0.856 277 N CB 0.761 39.339 38.487 0.151 0.000 1.020 277 N HN 0.256 nan 8.380 nan 0.000 0.509 278 Q N 0.034 119.657 119.800 -0.295 0.000 2.333 278 Q HA 0.406 4.745 4.340 -0.000 0.000 0.265 278 Q C -1.123 174.501 176.000 -0.627 0.000 0.989 278 Q CA -0.321 55.312 55.803 -0.283 0.000 0.842 278 Q CB 1.315 29.918 28.738 -0.225 0.000 1.262 278 Q HN 0.060 nan 8.270 nan 0.000 0.451 279 F N 3.345 123.233 119.950 -0.103 0.000 2.691 279 F HA 0.356 4.883 4.527 -0.000 0.000 0.371 279 F C -0.686 175.278 175.800 0.273 0.000 1.159 279 F CA -0.516 57.508 58.000 0.039 0.000 1.174 279 F CB 0.768 39.657 39.000 -0.184 0.000 1.419 279 F HN 0.248 nan 8.300 nan 0.000 0.514 280 L N 3.081 124.469 121.223 0.274 0.000 2.309 280 L HA 0.533 4.873 4.340 -0.000 0.000 0.282 280 L C -0.304 176.699 176.870 0.221 0.000 1.036 280 L CA -0.649 54.336 54.840 0.242 0.000 0.806 280 L CB 1.627 43.746 42.059 0.100 0.000 1.220 280 L HN 0.519 nan 8.230 nan 0.000 0.429 281 H N 2.674 121.630 119.070 -0.191 0.000 2.679 281 H HA 0.266 4.822 4.556 -0.000 0.000 0.360 281 H C -1.379 173.599 175.328 -0.583 0.000 1.105 281 H CA -0.723 54.966 56.048 -0.598 0.000 1.196 281 H CB 2.349 31.086 29.762 -1.708 0.000 1.636 281 H HN 0.566 nan 8.280 nan 0.000 0.531 282 N N 3.339 121.291 118.700 -1.246 0.000 2.609 282 N HA 0.488 5.228 4.740 -0.000 0.000 0.234 282 N C -1.650 173.345 175.510 -0.858 0.000 1.001 282 N CA -0.039 52.295 53.050 -1.193 0.000 0.926 282 N CB 0.519 38.011 38.487 -1.657 0.000 1.130 282 N HN 0.767 nan 8.380 nan 0.000 0.510 283 A N 1.938 124.437 122.820 -0.535 0.000 2.511 283 A HA 0.278 4.598 4.320 -0.000 0.000 0.293 283 A C -1.660 175.874 177.584 -0.084 0.000 1.098 283 A CA -0.858 51.013 52.037 -0.278 0.000 0.643 283 A CB 0.656 19.529 19.000 -0.213 0.000 1.302 283 A HN 0.478 nan 8.150 nan 0.000 0.446 284 D N 0.660 121.063 120.400 0.006 0.000 2.343 284 D HA 0.229 4.869 4.640 -0.000 0.000 0.255 284 D C 1.264 177.630 176.300 0.110 0.000 1.187 284 D CA 0.848 54.887 54.000 0.064 0.000 0.875 284 D CB 1.621 42.473 40.800 0.086 0.000 1.136 284 D HN 0.560 nan 8.370 nan 0.000 0.469 285 T N 3.374 117.986 114.554 0.097 0.000 2.833 285 T HA -0.107 4.242 4.350 -0.000 0.000 0.269 285 T C 1.919 176.593 174.700 -0.042 0.000 1.054 285 T CA 1.050 63.167 62.100 0.028 0.000 1.135 285 T CB 0.051 68.914 68.868 -0.009 0.000 0.869 285 T HN 0.478 nan 8.240 nan 0.000 0.466 286 L N -0.271 120.963 121.223 0.019 0.000 2.298 286 L HA 0.207 4.547 4.340 -0.000 0.000 0.209 286 L C 2.263 179.291 176.870 0.263 0.000 1.084 286 L CA 0.820 55.680 54.840 0.033 0.000 0.816 286 L CB -0.315 41.634 42.059 -0.183 0.000 0.967 286 L HN 0.147 nan 8.230 nan 0.000 0.460 287 D N 0.082 120.650 120.400 0.279 0.000 2.350 287 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 287 D C 0.470 176.983 176.300 0.355 0.000 0.968 287 D CA 0.851 55.074 54.000 0.372 0.000 0.894 287 D CB 0.400 41.344 40.800 0.240 0.000 0.909 287 D HN 0.140 nan 8.370 nan 0.000 0.520 288 E N 0.152 120.552 120.200 0.333 0.000 2.481 288 E HA 0.034 4.384 4.350 -0.000 0.000 0.301 288 E C -1.849 174.971 176.600 0.366 0.000 0.948 288 E CA -0.547 56.042 56.400 0.316 0.000 0.804 288 E CB 1.373 31.226 29.700 0.256 0.000 1.265 288 E HN -0.112 nan 8.360 nan 0.000 0.406 289 D N 2.506 123.129 120.400 0.372 0.000 2.390 289 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 289 D C -1.241 175.340 176.300 0.470 0.000 1.144 289 D CA 0.534 54.812 54.000 0.464 0.000 0.880 289 D CB 0.396 41.410 40.800 0.357 0.000 1.182 289 D HN 0.292 nan 8.370 nan 0.000 0.451 290 W N 5.265 126.758 121.300 0.321 0.000 3.129 290 W HA 0.457 5.117 4.660 -0.000 0.000 0.333 290 W C -2.743 173.814 176.519 0.063 0.000 1.141 290 W CA -2.018 55.407 57.345 0.134 0.000 1.224 290 W CB 1.628 31.081 29.460 -0.012 0.000 1.393 290 W HN 0.289 nan 8.180 nan 0.000 0.499 291 P HA 0.305 nan 4.420 nan 0.000 0.281 291 P C 0.371 177.477 177.300 -0.324 0.000 1.249 291 P CA -0.039 62.383 63.100 -1.131 0.000 0.810 291 P CB 1.582 32.524 31.700 -1.263 0.000 1.008 292 T N -2.676 111.767 114.554 -0.184 0.000 3.015 292 T HA 0.108 4.457 4.350 -0.000 0.000 0.250 292 T C 0.516 175.153 174.700 -0.104 0.000 1.057 292 T CA 0.232 62.300 62.100 -0.054 0.000 1.066 292 T CB -0.218 68.670 68.868 0.034 0.000 0.959 292 T HN 0.338 nan 8.240 nan 0.000 0.488 293 Q N 1.958 121.675 119.800 -0.138 0.000 2.257 293 Q HA 0.316 4.656 4.340 -0.000 0.000 0.255 293 Q C -0.535 175.347 176.000 -0.196 0.000 0.920 293 Q CA -0.791 54.938 55.803 -0.123 0.000 0.927 293 Q CB 1.102 29.805 28.738 -0.060 0.000 1.229 293 Q HN 0.267 nan 8.270 nan 0.000 0.433 294 E N 3.745 123.829 120.200 -0.194 0.000 2.534 294 E HA -0.018 4.332 4.350 -0.000 0.000 0.264 294 E C -1.963 174.495 176.600 -0.237 0.000 0.981 294 E CA -0.673 55.577 56.400 -0.251 0.000 0.948 294 E CB -0.181 29.395 29.700 -0.207 0.000 0.934 294 E HN 0.423 nan 8.360 nan 0.000 0.459 295 P HA 0.116 nan 4.420 nan 0.000 0.279 295 P C 0.163 177.032 177.300 -0.718 0.000 1.239 295 P CA -0.195 62.613 63.100 -0.487 0.000 0.789 295 P CB 0.874 32.283 31.700 -0.485 0.000 0.933 296 T N -2.252 111.828 114.554 -0.790 0.000 3.010 296 T HA 0.161 4.510 4.350 -0.000 0.000 0.257 296 T C 0.473 174.458 174.700 -1.192 0.000 1.020 296 T CA -0.174 61.442 62.100 -0.806 0.000 0.938 296 T CB -0.115 68.479 68.868 -0.457 0.000 1.049 296 T HN 0.268 nan 8.240 nan 0.000 0.522 297 N N 0.928 118.799 118.700 -1.382 0.000 2.314 297 N HA 0.609 5.349 4.740 -0.000 0.000 0.304 297 N C -1.726 172.905 175.510 -1.464 0.000 1.073 297 N CA -0.361 51.967 53.050 -1.203 0.000 0.822 297 N CB 1.839 39.889 38.487 -0.729 0.000 1.280 297 N HN 0.144 nan 8.380 nan 0.000 0.489 298 F N -0.258 119.459 119.950 -0.389 0.000 2.593 298 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 298 F C 1.514 177.111 175.800 -0.338 0.000 1.060 298 F CA -0.941 56.839 58.000 -0.367 0.000 0.940 298 F CB 1.038 39.849 39.000 -0.314 0.000 1.268 298 F HN 0.268 nan 8.300 nan 0.000 0.475 299 D N 0.741 120.966 120.400 -0.291 0.000 2.144 299 D HA 0.056 4.695 4.640 -0.000 0.000 0.199 299 D C 0.771 176.847 176.300 -0.374 0.000 0.984 299 D CA 1.329 54.974 54.000 -0.591 0.000 0.834 299 D CB 0.086 40.008 40.800 -1.462 0.000 0.955 299 D HN 0.613 nan 8.370 nan 0.000 0.465 300 G N -0.706 108.021 108.800 -0.122 0.000 2.659 300 G HA2 0.510 4.469 3.960 -0.000 0.000 0.296 300 G HA3 0.510 4.469 3.960 -0.000 0.000 0.296 300 G C -1.473 173.540 174.900 0.188 0.000 1.369 300 G CA -0.388 44.780 45.100 0.113 0.000 0.937 300 G HN -0.046 nan 8.290 nan 0.000 0.485 301 V N 1.790 121.809 119.914 0.175 0.000 2.577 301 V HA 0.627 4.746 4.120 -0.000 0.000 0.303 301 V C -0.191 175.979 176.094 0.127 0.000 1.042 301 V CA -0.474 61.945 62.300 0.198 0.000 0.872 301 V CB 1.292 33.266 31.823 0.251 0.000 0.998 301 V HN 0.675 nan 8.190 nan 0.000 0.423 305 P HA 0.194 nan 4.420 nan 0.000 0.271 305 P C -2.695 174.251 177.300 -0.589 0.000 1.238 305 P CA -0.591 62.122 63.100 -0.646 0.000 0.794 305 P CB -0.332 30.840 31.700 -0.880 0.000 0.959 306 P HA -0.038 nan 4.420 nan 0.000 0.264 306 P C -0.523 176.559 177.300 -0.364 0.000 1.183 306 P CA 0.494 63.322 63.100 -0.453 0.000 0.763 306 P CB -0.175 31.331 31.700 -0.323 0.000 0.807 307 Y N 3.728 123.669 120.300 -0.599 0.000 2.402 307 Y HA 0.169 4.719 4.550 -0.000 0.000 0.333 307 Y C 1.080 176.818 175.900 -0.270 0.000 1.076 307 Y CA 0.068 57.862 58.100 -0.510 0.000 1.299 307 Y CB 0.212 38.177 38.460 -0.825 0.000 1.197 307 Y HN 0.518 nan 8.280 nan 0.000 0.517 308 S N 3.254 118.524 115.700 -0.717 0.000 3.631 308 S HA -0.189 4.281 4.470 -0.000 0.000 0.366 308 S C -0.323 174.122 174.600 -0.259 0.000 0.993 308 S CA 0.314 58.165 58.200 -0.581 0.000 1.167 308 S CB -1.538 61.156 63.200 -0.844 0.000 0.909 308 S HN 1.192 nan 8.310 nan 0.000 0.478 309 A N 1.505 124.250 122.820 -0.125 0.000 2.264 309 A HA 0.740 5.060 4.320 -0.000 0.000 0.304 309 A C 0.211 177.815 177.584 0.032 0.000 1.100 309 A CA -0.252 51.783 52.037 -0.003 0.000 0.839 309 A CB 0.731 19.804 19.000 0.122 0.000 1.121 309 A HN 0.761 nan 8.150 nan 0.000 0.496 310 K N -0.043 120.398 120.400 0.068 0.000 2.306 310 K HA 0.759 5.078 4.320 -0.000 0.000 0.236 310 K C -0.980 175.744 176.600 0.207 0.000 1.013 310 K CA -0.663 55.694 56.287 0.118 0.000 0.857 310 K CB 1.742 34.279 32.500 0.061 0.000 1.214 310 K HN 0.956 nan 8.250 nan 0.000 0.449 311 W N -0.411 120.813 121.300 -0.127 0.000 3.025 311 W HA 0.314 4.974 4.660 -0.001 0.000 0.343 311 W C -0.093 176.362 176.519 -0.106 0.000 1.246 311 W CA -0.964 56.289 57.345 -0.153 0.000 1.178 311 W CB 0.130 29.404 29.460 -0.311 0.000 1.463 311 W HN 0.603 nan 8.180 nan 0.000 0.578 312 S N 1.463 116.968 115.700 -0.324 0.000 2.359 312 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 312 S C 1.513 175.626 174.600 -0.811 0.000 1.035 312 S CA 2.997 60.949 58.200 -0.414 0.000 1.018 312 S CB -0.932 62.206 63.200 -0.103 0.000 0.876 312 S HN 1.629 nan 8.310 nan 0.000 0.448 313 A N 1.177 122.949 122.820 -1.746 0.000 2.783 313 A HA -0.173 4.147 4.320 -0.000 0.000 0.292 313 A C 0.609 177.893 177.584 -0.500 0.000 1.495 313 A CA 0.484 51.572 52.037 -1.581 0.000 0.787 313 A CB -2.350 15.972 19.000 -1.131 0.000 1.017 313 A HN 0.396 nan 8.150 nan 0.000 0.516 314 S N 0.574 116.160 115.700 -0.189 0.000 2.560 314 S HA 0.317 4.787 4.470 -0.000 0.000 0.284 314 S C 1.736 176.290 174.600 -0.077 0.000 1.327 314 S CA 0.203 58.324 58.200 -0.131 0.000 1.055 314 S CB 1.287 64.374 63.200 -0.188 0.000 0.868 314 S HN 1.682 nan 8.310 nan 0.000 0.506 315 S N 2.912 118.561 115.700 -0.084 0.000 2.420 315 S HA -0.150 4.320 4.470 -0.000 0.000 0.237 315 S C 1.963 176.542 174.600 -0.034 0.000 1.023 315 S CA 1.196 59.370 58.200 -0.042 0.000 0.991 315 S CB -0.958 62.215 63.200 -0.045 0.000 0.792 315 S HN 0.886 nan 8.310 nan 0.000 0.488 316 G N 0.329 109.056 108.800 -0.121 0.000 2.470 316 G HA2 0.084 4.044 3.960 -0.000 0.000 0.220 316 G HA3 0.084 4.044 3.960 -0.000 0.000 0.220 316 G C 0.402 175.235 174.900 -0.111 0.000 1.121 316 G CA 0.104 45.111 45.100 -0.155 0.000 0.766 316 G HN 0.456 nan 8.290 nan 0.000 0.553 320 D N 1.639 122.127 120.400 0.147 0.000 2.280 320 D HA 0.179 4.818 4.640 -0.000 0.000 0.243 320 D C -1.626 174.635 176.300 -0.065 0.000 1.129 320 D CA -1.762 52.297 54.000 0.098 0.000 0.848 320 D CB 2.533 43.549 40.800 0.360 0.000 1.107 320 D HN -0.196 nan 8.370 nan 0.000 0.471 321 P HA -0.134 nan 4.420 nan 0.000 0.218 321 P C 1.061 178.050 177.300 -0.518 0.000 1.146 321 P CA 1.147 64.071 63.100 -0.294 0.000 0.820 321 P CB 0.274 31.801 31.700 -0.288 0.000 0.778 322 R N -2.222 117.747 120.500 -0.884 0.000 2.115 322 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 322 R C 1.401 177.379 176.300 -0.537 0.000 1.100 322 R CA 1.191 56.696 56.100 -0.991 0.000 0.980 322 R CB -0.365 29.062 30.300 -1.455 0.000 0.875 322 R HN 0.290 nan 8.270 nan 0.000 0.445 323 F N -1.030 118.995 119.950 0.124 0.000 2.711 323 F HA 0.120 4.647 4.527 -0.000 0.000 0.296 323 F C 2.348 178.296 175.800 0.247 0.000 1.096 323 F CA 0.149 58.295 58.000 0.243 0.000 1.280 323 F CB -0.536 38.584 39.000 0.199 0.000 1.060 323 F HN -0.103 nan 8.300 nan 0.000 0.608 324 S N 0.709 116.564 115.700 0.258 0.000 2.419 324 S HA -0.120 4.349 4.470 -0.000 0.000 0.235 324 S C -0.605 173.990 174.600 -0.007 0.000 1.019 324 S CA 0.990 59.265 58.200 0.125 0.000 0.982 324 S CB -1.809 61.425 63.200 0.056 0.000 0.789 324 S HN 0.208 nan 8.310 nan 0.000 0.490 325 P HA 0.211 nan 4.420 nan 0.000 0.245 325 P C -0.160 176.692 177.300 -0.747 0.000 1.212 325 P CA 0.457 63.252 63.100 -0.508 0.000 0.774 325 P CB -0.259 31.002 31.700 -0.732 0.000 0.999 326 F N -1.158 118.809 119.950 0.028 0.000 2.850 326 F HA 0.416 4.943 4.527 -0.000 0.000 0.306 326 F C 1.856 177.635 175.800 -0.035 0.000 1.162 326 F CA 0.075 58.064 58.000 -0.018 0.000 1.327 326 F CB -0.256 38.721 39.000 -0.038 0.000 0.953 326 F HN -0.028 nan 8.300 nan 0.000 0.507 327 G N 0.765 109.594 108.800 0.048 0.000 4.236 327 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.222 327 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.222 327 G C 0.546 175.478 174.900 0.054 0.000 1.354 327 G CA 0.505 45.624 45.100 0.032 0.000 0.966 327 G HN 0.363 nan 8.290 nan 0.000 0.624 328 K N -0.341 120.100 120.400 0.069 0.000 2.480 328 K HA 0.726 5.045 4.320 -0.000 0.000 0.258 328 K C -0.254 176.401 176.600 0.091 0.000 0.990 328 K CA -1.007 55.319 56.287 0.066 0.000 0.857 328 K CB 2.071 34.592 32.500 0.034 0.000 1.384 328 K HN 0.232 nan 8.250 nan 0.000 0.446 329 L N 1.542 122.824 121.223 0.097 0.000 2.439 329 L HA 0.368 4.708 4.340 -0.000 0.000 0.261 329 L C 0.489 177.435 176.870 0.126 0.000 1.153 329 L CA -0.637 54.280 54.840 0.129 0.000 0.808 329 L CB 0.937 43.082 42.059 0.143 0.000 1.126 329 L HN 0.735 nan 8.230 nan 0.000 0.460 330 A N 2.770 125.676 122.820 0.142 0.000 2.445 330 A HA 0.376 4.696 4.320 -0.000 0.000 0.242 330 A C -2.265 175.505 177.584 0.310 0.000 1.075 330 A CA -0.978 51.132 52.037 0.121 0.000 0.777 330 A CB -0.549 18.364 19.000 -0.146 0.000 1.013 330 A HN 0.434 nan 8.150 nan 0.000 0.493 331 P HA 0.052 nan 4.420 nan 0.000 0.267 331 P C 0.425 177.875 177.300 0.250 0.000 1.200 331 P CA -0.034 63.161 63.100 0.158 0.000 0.772 331 P CB 0.479 32.235 31.700 0.093 0.000 0.855 332 K N 1.069 121.510 120.400 0.068 0.000 2.103 332 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 332 K C 1.760 178.422 176.600 0.102 0.000 1.048 332 K CA 2.146 58.410 56.287 -0.037 0.000 0.930 332 K CB -0.413 32.008 32.500 -0.130 0.000 0.716 332 K HN 0.553 nan 8.250 nan 0.000 0.444 333 S N 0.183 115.925 115.700 0.070 0.000 2.527 333 S HA 0.052 4.522 4.470 -0.000 0.000 0.222 333 S C 0.510 175.134 174.600 0.039 0.000 0.985 333 S CA 0.284 58.511 58.200 0.045 0.000 0.921 333 S CB 0.238 63.447 63.200 0.016 0.000 0.772 333 S HN -0.015 nan 8.310 nan 0.000 0.529 334 K N 1.301 121.742 120.400 0.067 0.000 2.626 334 K HA 0.537 4.857 4.320 -0.000 0.000 0.223 334 K C 0.015 176.590 176.600 -0.042 0.000 0.992 334 K CA 0.093 56.379 56.287 -0.000 0.000 1.024 334 K CB 1.209 33.702 32.500 -0.012 0.000 1.225 334 K HN 0.178 nan 8.250 nan 0.000 0.498 335 A N 1.855 124.608 122.820 -0.112 0.000 2.206 335 A HA -0.075 4.245 4.320 -0.000 0.000 0.211 335 A C 1.112 178.481 177.584 -0.359 0.000 1.158 335 A CA 0.837 52.597 52.037 -0.461 0.000 0.761 335 A CB -0.152 18.559 19.000 -0.481 0.000 0.801 335 A HN 0.513 nan 8.150 nan 0.000 0.473 336 D N 0.132 120.459 120.400 -0.122 0.000 2.230 336 D HA -0.242 4.398 4.640 -0.000 0.000 0.189 336 D C 1.265 177.483 176.300 -0.135 0.000 1.006 336 D CA 1.700 55.643 54.000 -0.094 0.000 0.853 336 D CB -0.562 40.097 40.800 -0.235 0.000 0.959 336 D HN 0.444 nan 8.370 nan 0.000 0.449 337 F N 0.690 120.520 119.950 -0.199 0.000 2.269 337 F HA -0.016 4.511 4.527 -0.000 0.000 0.301 337 F C 2.387 178.012 175.800 -0.290 0.000 1.082 337 F CA 0.736 58.607 58.000 -0.214 0.000 1.360 337 F CB -0.687 38.192 39.000 -0.202 0.000 1.041 337 F HN -0.052 nan 8.300 nan 0.000 0.512 338 A N -0.599 121.983 122.820 -0.398 0.000 1.902 338 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 338 A C 2.047 179.466 177.584 -0.275 0.000 1.181 338 A CA 1.382 52.995 52.037 -0.707 0.000 0.623 338 A CB -1.204 16.610 19.000 -1.977 0.000 0.818 338 A HN 0.279 nan 8.150 nan 0.000 0.443 339 F N -0.383 119.450 119.950 -0.195 0.000 2.146 339 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 339 F C 2.100 177.947 175.800 0.078 0.000 1.096 339 F CA 1.245 59.212 58.000 -0.054 0.000 1.275 339 F CB -0.617 38.308 39.000 -0.126 0.000 1.008 339 F HN 0.244 nan 8.300 nan 0.000 0.480 340 L N -0.332 121.020 121.223 0.215 0.000 2.017 340 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 340 L C 2.156 179.146 176.870 0.201 0.000 1.073 340 L CA 1.401 56.343 54.840 0.170 0.000 0.745 340 L CB -0.402 41.711 42.059 0.090 0.000 0.894 340 L HN 0.113 nan 8.230 nan 0.000 0.432 341 L N -0.782 120.541 121.223 0.166 0.000 2.131 341 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 341 L C 2.564 179.564 176.870 0.218 0.000 1.092 341 L CA 1.378 56.283 54.840 0.108 0.000 0.759 341 L CB -0.812 41.267 42.059 0.034 0.000 0.903 341 L HN 0.466 nan 8.230 nan 0.000 0.435 342 H N 0.080 119.271 119.070 0.201 0.000 2.293 342 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 342 H C 2.131 177.717 175.328 0.430 0.000 1.082 342 H CA 1.913 58.109 56.048 0.246 0.000 1.308 342 H CB -0.339 29.597 29.762 0.289 0.000 1.375 342 H HN 0.181 nan 8.280 nan 0.000 0.495 343 G N -0.854 108.200 108.800 0.424 0.000 2.440 343 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 343 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 343 G C 1.631 176.733 174.900 0.337 0.000 1.154 343 G CA 0.964 46.308 45.100 0.408 0.000 0.767 343 G HN 0.548 nan 8.290 nan 0.000 0.552 344 Y N 0.222 120.611 120.300 0.149 0.000 2.165 344 Y HA -0.197 4.353 4.550 -0.001 0.000 0.286 344 Y C 2.437 178.368 175.900 0.051 0.000 1.155 344 Y CA 1.383 59.537 58.100 0.090 0.000 1.164 344 Y CB -0.579 37.917 38.460 0.061 0.000 0.978 344 Y HN 0.286 nan 8.280 nan 0.000 0.513 345 Y N -0.000 120.247 120.300 -0.088 0.000 2.315 345 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 345 Y C 1.906 177.506 175.900 -0.500 0.000 1.154 345 Y CA 2.164 60.068 58.100 -0.327 0.000 1.229 345 Y CB -0.522 37.706 38.460 -0.386 0.000 0.980 345 Y HN 0.251 nan 8.280 nan 0.000 0.540 346 H N -0.624 118.304 119.070 -0.238 0.000 2.517 346 H HA 0.167 4.723 4.556 -0.000 0.000 0.282 346 H C -0.327 174.838 175.328 -0.271 0.000 1.023 346 H CA -0.104 55.742 56.048 -0.337 0.000 1.169 346 H CB 0.051 29.708 29.762 -0.176 0.000 1.454 346 H HN 0.148 nan 8.280 nan 0.000 0.556 347 L N 1.727 122.828 121.223 -0.204 0.000 2.292 347 L HA 0.227 4.567 4.340 -0.000 0.000 0.284 347 L C 0.085 176.764 176.870 -0.317 0.000 1.065 347 L CA -0.539 54.196 54.840 -0.175 0.000 0.806 347 L CB 0.927 42.915 42.059 -0.119 0.000 1.175 347 L HN -0.176 nan 8.230 nan 0.000 0.431 348 K N 3.672 123.900 120.400 -0.287 0.000 2.447 348 K HA 0.015 4.335 4.320 -0.000 0.000 0.281 348 K C 0.922 177.371 176.600 -0.252 0.000 1.031 348 K CA 0.350 56.449 56.287 -0.312 0.000 1.019 348 K CB 0.559 32.880 32.500 -0.298 0.000 0.918 348 K HN 0.736 nan 8.250 nan 0.000 0.476 349 Q N 0.963 120.608 119.800 -0.258 0.000 2.364 349 Q HA -0.098 4.242 4.340 -0.000 0.000 0.207 349 Q C -0.426 175.485 176.000 -0.148 0.000 0.970 349 Q CA 1.004 56.688 55.803 -0.199 0.000 0.888 349 Q CB 0.199 28.820 28.738 -0.196 0.000 0.951 349 Q HN 0.372 nan 8.270 nan 0.000 0.469 350 D N 1.554 121.857 120.400 -0.162 0.000 2.468 350 D HA 0.190 4.830 4.640 -0.000 0.000 0.218 350 D C -0.569 175.656 176.300 -0.124 0.000 1.155 350 D CA -0.076 53.845 54.000 -0.132 0.000 0.924 350 D CB 0.121 40.837 40.800 -0.140 0.000 1.029 350 D HN 0.347 nan 8.370 nan 0.000 0.515 351 N N 0.128 118.775 118.700 -0.089 0.000 2.936 351 N HA -0.158 4.582 4.740 -0.000 0.000 0.236 351 N C 0.779 176.244 175.510 -0.076 0.000 0.930 351 N CA 0.639 53.648 53.050 -0.069 0.000 0.966 351 N CB -0.750 37.692 38.487 -0.076 0.000 1.090 351 N HN 0.451 nan 8.380 nan 0.000 0.592 352 G N 0.580 109.318 108.800 -0.103 0.000 2.380 352 G HA2 0.414 4.373 3.960 -0.000 0.000 0.242 352 G HA3 0.414 4.373 3.960 -0.000 0.000 0.242 352 G C 0.175 175.066 174.900 -0.016 0.000 1.298 352 G CA 0.115 45.156 45.100 -0.098 0.000 0.878 352 G HN 0.107 nan 8.290 nan 0.000 0.542 356 I N 2.576 123.148 120.570 0.003 0.000 2.569 356 I HA 0.709 4.879 4.170 -0.000 0.000 0.290 356 I C -1.396 174.704 176.117 -0.029 0.000 1.088 356 I CA -0.992 60.302 61.300 -0.011 0.000 1.047 356 I CB 1.821 39.819 38.000 -0.004 0.000 1.237 356 I HN 0.697 nan 8.210 nan 0.000 0.421 357 V N 8.386 128.281 119.914 -0.031 0.000 2.398 357 V HA 0.672 4.792 4.120 -0.000 0.000 0.286 357 V C -0.907 175.130 176.094 -0.094 0.000 1.026 357 V CA -0.081 62.205 62.300 -0.023 0.000 0.868 357 V CB 1.322 33.186 31.823 0.068 0.000 0.982 357 V HN 0.732 nan 8.190 nan 0.000 0.443 358 L N 6.044 127.206 121.223 -0.102 0.000 2.510 358 L HA 0.661 5.001 4.340 -0.000 0.000 0.252 358 L C -2.586 174.219 176.870 -0.107 0.000 1.091 358 L CA -2.097 52.660 54.840 -0.139 0.000 0.888 358 L CB 2.693 44.654 42.059 -0.163 0.000 1.507 358 L HN 0.380 nan 8.230 nan 0.000 0.407 359 P HA 0.158 nan 4.420 nan 0.000 0.274 359 P C -0.125 177.173 177.300 -0.003 0.000 1.256 359 P CA -0.303 62.757 63.100 -0.066 0.000 0.795 359 P CB 0.405 32.101 31.700 -0.006 0.000 1.038 360 H N 0.524 119.573 119.070 -0.036 0.000 2.456 360 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 360 H C 2.182 177.277 175.328 -0.390 0.000 1.079 360 H CA 1.646 57.672 56.048 -0.037 0.000 1.322 360 H CB -1.280 28.629 29.762 0.246 0.000 1.388 360 H HN 0.547 nan 8.280 nan 0.000 0.538 361 G N 0.981 109.563 108.800 -0.362 0.000 2.703 361 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.222 361 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.222 361 G C 1.844 176.300 174.900 -0.740 0.000 1.183 361 G CA 2.803 47.454 45.100 -0.748 0.000 0.775 361 G HN 0.482 nan 8.290 nan 0.000 0.615 362 V N -0.670 118.946 119.914 -0.498 0.000 2.828 362 V HA -0.049 4.070 4.120 -0.000 0.000 0.260 362 V C 2.629 178.578 176.094 -0.242 0.000 1.101 362 V CA 1.832 63.833 62.300 -0.499 0.000 1.123 362 V CB -0.572 30.635 31.823 -1.025 0.000 0.704 362 V HN 0.398 nan 8.190 nan 0.000 0.493 363 L N -0.563 120.500 121.223 -0.266 0.000 2.179 363 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 363 L C 2.356 179.281 176.870 0.092 0.000 1.096 363 L CA 1.712 56.533 54.840 -0.032 0.000 0.779 363 L CB -0.377 41.706 42.059 0.039 0.000 0.922 363 L HN 0.594 nan 8.230 nan 0.000 0.443 364 F N -2.292 117.723 119.950 0.109 0.000 2.778 364 F HA 0.361 4.887 4.527 -0.001 0.000 0.314 364 F C 1.060 176.922 175.800 0.102 0.000 1.073 364 F CA -1.107 56.957 58.000 0.106 0.000 1.218 364 F CB -0.429 38.620 39.000 0.081 0.000 1.037 364 F HN -0.328 nan 8.300 nan 0.000 0.594 365 R N 1.873 122.383 120.500 0.017 0.000 2.698 365 R HA 0.370 4.710 4.340 -0.000 0.000 0.266 365 R C 0.777 177.167 176.300 0.150 0.000 1.026 365 R CA 0.547 56.734 56.100 0.145 0.000 1.102 365 R CB 0.177 30.488 30.300 0.019 0.000 0.978 365 R HN 0.478 nan 8.270 nan 0.000 0.436 366 G N 1.030 109.917 108.800 0.144 0.000 2.641 366 G HA2 0.189 4.148 3.960 -0.000 0.000 0.239 366 G HA3 0.189 4.148 3.960 -0.000 0.000 0.239 366 G C -0.385 174.565 174.900 0.084 0.000 1.402 366 G CA -0.461 44.707 45.100 0.114 0.000 1.046 366 G HN 0.728 nan 8.290 nan 0.000 0.565 367 N N -1.509 117.231 118.700 0.066 0.000 1.279 367 N HA -0.298 4.442 4.740 -0.000 0.000 0.104 367 N C 1.716 177.249 175.510 0.038 0.000 0.824 367 N CA 1.309 54.388 53.050 0.048 0.000 0.843 367 N CB -1.328 37.187 38.487 0.047 0.000 0.916 367 N HN 1.144 nan 8.380 nan 0.000 0.671 368 A N 0.587 123.427 122.820 0.033 0.000 1.944 368 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 368 A C 2.031 179.611 177.584 -0.006 0.000 1.237 368 A CA 2.968 55.016 52.037 0.019 0.000 0.668 368 A CB -0.847 18.175 19.000 0.036 0.000 0.830 368 A HN 0.708 nan 8.150 nan 0.000 0.471 369 E N -1.281 118.945 120.200 0.043 0.000 2.150 369 E HA -0.071 4.278 4.350 -0.000 0.000 0.193 369 E C 2.170 178.781 176.600 0.017 0.000 0.985 369 E CA 0.628 57.075 56.400 0.080 0.000 0.814 369 E CB -0.371 29.485 29.700 0.259 0.000 0.752 369 E HN 0.662 nan 8.360 nan 0.000 0.466 370 G N 0.619 109.448 108.800 0.048 0.000 2.402 370 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 370 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 370 G C 1.637 176.520 174.900 -0.028 0.000 1.162 370 G CA 1.214 46.345 45.100 0.051 0.000 0.777 370 G HN 0.177 nan 8.290 nan 0.000 0.539 371 T N 1.333 115.858 114.554 -0.049 0.000 2.746 371 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 371 T C 2.376 177.006 174.700 -0.117 0.000 1.039 371 T CA 0.968 63.024 62.100 -0.073 0.000 1.142 371 T CB -0.136 68.709 68.868 -0.038 0.000 0.866 371 T HN 0.249 nan 8.240 nan 0.000 0.444 372 I N 0.530 120.970 120.570 -0.216 0.000 2.202 372 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 372 I C 2.811 178.675 176.117 -0.422 0.000 1.091 372 I CA 1.176 62.253 61.300 -0.372 0.000 1.368 372 I CB -0.352 37.160 38.000 -0.813 0.000 1.058 372 I HN 0.114 nan 8.210 nan 0.000 0.410 373 R N 1.503 121.752 120.500 -0.417 0.000 2.091 373 R HA -0.248 4.092 4.340 -0.000 0.000 0.238 373 R C 2.347 178.624 176.300 -0.040 0.000 1.136 373 R CA 1.881 57.903 56.100 -0.129 0.000 0.959 373 R CB -0.160 30.209 30.300 0.116 0.000 0.856 373 R HN 0.211 nan 8.270 nan 0.000 0.437 374 K N -0.219 120.117 120.400 -0.106 0.000 2.026 374 K HA -0.129 4.190 4.320 -0.000 0.000 0.208 374 K C 1.928 178.441 176.600 -0.144 0.000 1.048 374 K CA 1.551 57.673 56.287 -0.274 0.000 0.929 374 K CB -0.214 31.979 32.500 -0.512 0.000 0.713 374 K HN 0.266 nan 8.250 nan 0.000 0.439 375 A N 0.946 123.731 122.820 -0.059 0.000 1.972 375 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 375 A C 1.987 179.662 177.584 0.151 0.000 1.169 375 A CA 1.058 53.125 52.037 0.050 0.000 0.635 375 A CB -0.461 18.617 19.000 0.130 0.000 0.810 375 A HN 0.302 nan 8.150 nan 0.000 0.446 376 L N -0.460 120.841 121.223 0.131 0.000 2.027 376 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 376 L C 2.454 179.378 176.870 0.091 0.000 1.074 376 L CA 1.530 56.420 54.840 0.082 0.000 0.745 376 L CB -0.955 41.050 42.059 -0.091 0.000 0.898 376 L HN 0.393 nan 8.230 nan 0.000 0.433 377 L N -0.965 120.339 121.223 0.135 0.000 2.083 377 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 377 L C 2.281 179.352 176.870 0.335 0.000 1.083 377 L CA 1.057 56.053 54.840 0.260 0.000 0.752 377 L CB -0.497 41.788 42.059 0.377 0.000 0.899 377 L HN 0.325 nan 8.230 nan 0.000 0.433 378 E N -0.212 120.147 120.200 0.265 0.000 2.338 378 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 378 E C 1.667 178.265 176.600 -0.003 0.000 1.007 378 E CA 0.649 57.138 56.400 0.148 0.000 0.849 378 E CB 0.045 29.814 29.700 0.115 0.000 0.774 378 E HN 0.516 nan 8.360 nan 0.000 0.506 379 E N -0.516 119.718 120.200 0.057 0.000 2.447 379 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 379 E C 0.861 177.490 176.600 0.049 0.000 1.028 379 E CA 0.245 56.677 56.400 0.053 0.000 0.876 379 E CB 0.532 30.313 29.700 0.135 0.000 0.885 379 E HN 0.322 nan 8.360 nan 0.000 0.500 380 G N 1.075 109.907 108.800 0.053 0.000 2.160 380 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.251 380 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.251 380 G C 0.944 175.884 174.900 0.067 0.000 1.008 380 G CA 0.503 45.635 45.100 0.053 0.000 0.724 380 G HN 0.404 nan 8.290 nan 0.000 0.514 381 A N -0.704 122.151 122.820 0.058 0.000 1.933 381 A HA 0.341 4.661 4.320 -0.000 0.000 0.218 381 A C 1.349 178.914 177.584 -0.032 0.000 1.175 381 A CA 1.275 53.311 52.037 -0.002 0.000 0.628 381 A CB -0.032 18.798 19.000 -0.284 0.000 0.814 381 A HN 0.868 nan 8.150 nan 0.000 0.444 382 I N 0.596 121.152 120.570 -0.024 0.000 2.291 382 I HA 0.070 4.240 4.170 -0.000 0.000 0.292 382 I C 0.957 177.059 176.117 -0.026 0.000 1.064 382 I CA -0.193 61.086 61.300 -0.034 0.000 1.269 382 I CB 0.994 38.968 38.000 -0.045 0.000 1.418 382 I HN 0.345 nan 8.210 nan 0.000 0.485 383 D N 4.070 124.469 120.400 -0.001 0.000 2.149 383 D HA -0.016 4.624 4.640 -0.000 0.000 0.206 383 D C 0.164 176.463 176.300 -0.001 0.000 0.967 383 D CA 1.158 55.169 54.000 0.019 0.000 0.848 383 D CB 0.725 41.573 40.800 0.080 0.000 0.998 383 D HN 0.419 nan 8.370 nan 0.000 0.474 384 T N 0.242 114.800 114.554 0.008 0.000 2.933 384 T HA 0.444 4.793 4.350 -0.000 0.000 0.305 384 T C -0.906 173.708 174.700 -0.144 0.000 1.092 384 T CA -0.622 61.469 62.100 -0.015 0.000 1.008 384 T CB 2.824 71.851 68.868 0.265 0.000 1.102 384 T HN -0.213 nan 8.240 nan 0.000 0.469 385 V N 3.964 123.688 119.914 -0.316 0.000 2.407 385 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 385 V C -0.524 175.472 176.094 -0.163 0.000 1.018 385 V CA -0.702 61.438 62.300 -0.266 0.000 0.842 385 V CB 1.173 32.750 31.823 -0.410 0.000 0.996 385 V HN 0.757 nan 8.190 nan 0.000 0.426 386 I N 3.894 124.415 120.570 -0.082 0.000 2.378 386 I HA 0.566 4.736 4.170 -0.000 0.000 0.291 386 I C 0.840 176.956 176.117 -0.002 0.000 0.992 386 I CA -0.434 60.831 61.300 -0.058 0.000 1.154 386 I CB 1.892 39.868 38.000 -0.040 0.000 1.315 386 I HN 0.684 nan 8.210 nan 0.000 0.448 387 G N 7.314 116.118 108.800 0.005 0.000 2.327 387 G HA2 0.584 4.544 3.960 -0.000 0.000 0.302 387 G HA3 0.584 4.544 3.960 -0.000 0.000 0.302 387 G C -0.435 174.530 174.900 0.108 0.000 1.113 387 G CA -0.406 44.743 45.100 0.082 0.000 0.921 387 G HN 0.421 nan 8.290 nan 0.000 0.425 388 L N 3.401 124.710 121.223 0.144 0.000 2.399 388 L HA 0.353 4.692 4.340 -0.000 0.000 0.265 388 L C -1.910 175.008 176.870 0.080 0.000 1.089 388 L CA -2.021 52.880 54.840 0.102 0.000 0.802 388 L CB 1.961 44.079 42.059 0.099 0.000 1.180 388 L HN 0.288 nan 8.230 nan 0.000 0.454 389 P HA 0.049 nan 4.420 nan 0.000 0.269 389 P C -0.752 176.461 177.300 -0.145 0.000 1.215 389 P CA -0.175 62.879 63.100 -0.077 0.000 0.780 389 P CB 0.568 32.171 31.700 -0.162 0.000 0.898 390 A N 2.076 124.766 122.820 -0.216 0.000 2.327 390 A HA 0.191 4.511 4.320 -0.000 0.000 0.255 390 A C 0.844 178.286 177.584 -0.237 0.000 1.099 390 A CA -0.183 51.746 52.037 -0.180 0.000 0.801 390 A CB -0.806 18.104 19.000 -0.151 0.000 1.062 390 A HN 0.814 nan 8.150 nan 0.000 0.496 391 N N -0.883 117.728 118.700 -0.150 0.000 2.721 391 N HA -0.151 4.588 4.740 -0.000 0.000 0.249 391 N C 0.372 175.805 175.510 -0.127 0.000 1.072 391 N CA 0.369 53.342 53.050 -0.129 0.000 0.710 391 N CB -0.522 37.875 38.487 -0.150 0.000 0.993 391 N HN 0.535 nan 8.380 nan 0.000 0.547 392 I N -0.383 120.130 120.570 -0.096 0.000 2.731 392 I HA 0.062 4.232 4.170 -0.000 0.000 0.260 392 I C 0.976 176.881 176.117 -0.354 0.000 1.138 392 I CA 1.007 62.198 61.300 -0.182 0.000 1.461 392 I CB -0.508 37.384 38.000 -0.181 0.000 1.128 392 I HN 0.037 nan 8.210 nan 0.000 0.438 393 F N 0.044 119.795 119.950 -0.333 0.000 2.370 393 F HA 0.192 4.719 4.527 -0.000 0.000 0.324 393 F C 1.315 176.853 175.800 -0.436 0.000 1.116 393 F CA -0.408 57.282 58.000 -0.516 0.000 1.123 393 F CB 0.256 39.034 39.000 -0.370 0.000 1.238 393 F HN -0.187 nan 8.300 nan 0.000 0.536 394 F N -0.056 119.870 119.950 -0.039 0.000 2.293 394 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 394 F C 1.589 177.232 175.800 -0.262 0.000 1.089 394 F CA 0.651 58.570 58.000 -0.135 0.000 1.377 394 F CB -1.113 37.817 39.000 -0.116 0.000 1.051 394 F HN 0.362 nan 8.300 nan 0.000 0.511 395 N N -1.381 117.079 118.700 -0.400 0.000 2.412 395 N HA 0.050 4.790 4.740 -0.000 0.000 0.184 395 N C 0.277 175.408 175.510 -0.632 0.000 1.101 395 N CA 0.531 53.143 53.050 -0.730 0.000 0.881 395 N CB 0.436 37.941 38.487 -1.637 0.000 0.969 395 N HN 0.127 nan 8.380 nan 0.000 0.459 396 T N -1.661 112.612 114.554 -0.468 0.000 2.885 396 T HA 0.287 4.637 4.350 -0.000 0.000 0.322 396 T C -0.132 174.457 174.700 -0.185 0.000 1.387 396 T CA -0.722 61.194 62.100 -0.306 0.000 1.041 396 T CB 0.993 69.583 68.868 -0.462 0.000 1.287 396 T HN -0.010 nan 8.240 nan 0.000 0.491 397 S N 2.956 118.583 115.700 -0.121 0.000 2.540 397 S HA 0.278 4.747 4.470 -0.000 0.000 0.218 397 S C 1.028 175.572 174.600 -0.094 0.000 0.977 397 S CA -0.495 57.651 58.200 -0.089 0.000 0.918 397 S CB -0.962 62.200 63.200 -0.064 0.000 0.806 397 S HN 0.839 nan 8.310 nan 0.000 0.496 398 I N 0.409 120.911 120.570 -0.114 0.000 2.836 398 I HA 0.407 4.577 4.170 -0.000 0.000 0.285 398 I C -2.456 173.570 176.117 -0.151 0.000 1.174 398 I CA -1.942 59.286 61.300 -0.120 0.000 1.405 398 I CB 0.145 38.078 38.000 -0.112 0.000 1.385 398 I HN -0.079 nan 8.210 nan 0.000 0.594 399 P HA 0.241 nan 4.420 nan 0.000 0.277 399 P C -0.653 176.445 177.300 -0.337 0.000 1.240 399 P CA -0.118 62.867 63.100 -0.193 0.000 0.798 399 P CB 1.426 33.038 31.700 -0.147 0.000 0.979 400 T N -2.291 112.186 114.554 -0.128 0.000 2.773 400 T HA 0.637 4.987 4.350 -0.000 0.000 0.278 400 T C -0.571 174.240 174.700 0.184 0.000 1.011 400 T CA -0.735 61.321 62.100 -0.074 0.000 1.014 400 T CB 1.382 70.214 68.868 -0.060 0.000 1.293 400 T HN 0.470 nan 8.240 nan 0.000 0.554 401 T N -0.036 114.616 114.554 0.163 0.000 2.912 401 T HA 0.581 4.930 4.350 -0.000 0.000 0.299 401 T C -1.502 173.226 174.700 0.048 0.000 1.052 401 T CA -0.557 61.628 62.100 0.142 0.000 0.996 401 T CB 1.376 70.324 68.868 0.134 0.000 1.070 401 T HN 0.627 nan 8.240 nan 0.000 0.465 402 V N 6.412 126.341 119.914 0.026 0.000 2.370 402 V HA 0.526 4.646 4.120 -0.000 0.000 0.279 402 V C -0.071 176.005 176.094 -0.030 0.000 1.029 402 V CA -0.641 61.657 62.300 -0.004 0.000 0.870 402 V CB 1.079 32.896 31.823 -0.010 0.000 0.984 402 V HN 0.761 nan 8.190 nan 0.000 0.451 403 I N 5.891 126.439 120.570 -0.037 0.000 2.378 403 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 403 I C -0.655 175.449 176.117 -0.021 0.000 0.992 403 I CA -0.599 60.674 61.300 -0.045 0.000 1.154 403 I CB 1.769 39.734 38.000 -0.059 0.000 1.315 403 I HN 0.310 nan 8.210 nan 0.000 0.448 404 I N 7.200 127.766 120.570 -0.006 0.000 2.321 404 I HA 0.404 4.573 4.170 -0.000 0.000 0.291 404 I C -0.293 175.859 176.117 0.059 0.000 0.998 404 I CA -0.535 60.786 61.300 0.035 0.000 1.227 404 I CB 1.172 39.221 38.000 0.081 0.000 1.368 404 I HN 0.349 nan 8.210 nan 0.000 0.466 405 L N 7.209 128.485 121.223 0.088 0.000 2.346 405 L HA 0.581 4.920 4.340 -0.000 0.000 0.274 405 L C -0.095 176.885 176.870 0.184 0.000 1.007 405 L CA -0.361 54.551 54.840 0.120 0.000 0.818 405 L CB 1.753 43.886 42.059 0.123 0.000 1.284 405 L HN 0.454 nan 8.230 nan 0.000 0.424 406 K N 1.852 122.371 120.400 0.198 0.000 2.502 406 K HA 0.592 4.912 4.320 -0.000 0.000 0.257 406 K C -1.266 175.452 176.600 0.198 0.000 0.938 406 K CA -1.042 55.342 56.287 0.163 0.000 0.819 406 K CB 2.828 35.388 32.500 0.099 0.000 1.333 406 K HN 0.374 nan 8.250 nan 0.000 0.434 407 K N 0.797 121.260 120.400 0.105 0.000 2.139 407 K HA 0.313 4.633 4.320 -0.000 0.000 0.243 407 K C -0.237 176.374 176.600 0.018 0.000 0.983 407 K CA -0.675 55.654 56.287 0.069 0.000 0.890 407 K CB 0.832 33.282 32.500 -0.083 0.000 1.090 407 K HN 0.673 nan 8.250 nan 0.000 0.445 408 N N 1.028 119.735 118.700 0.011 0.000 2.708 408 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 408 N C -0.915 174.587 175.510 -0.014 0.000 1.097 408 N CA 0.287 53.328 53.050 -0.016 0.000 0.710 408 N CB -0.820 37.640 38.487 -0.045 0.000 1.032 408 N HN 0.334 nan 8.380 nan 0.000 0.551 409 R N -0.165 120.336 120.500 0.002 0.000 2.641 409 R HA 0.140 4.480 4.340 -0.000 0.000 0.269 409 R C 1.375 177.662 176.300 -0.023 0.000 1.074 409 R CA 0.160 56.256 56.100 -0.007 0.000 1.133 409 R CB 0.486 30.789 30.300 0.005 0.000 1.029 409 R HN 0.065 nan 8.270 nan 0.000 0.488 410 T N 0.754 115.291 114.554 -0.028 0.000 2.852 410 T HA -0.004 4.346 4.350 -0.000 0.000 0.256 410 T C 0.480 175.158 174.700 -0.037 0.000 1.038 410 T CA 0.805 62.884 62.100 -0.035 0.000 1.141 410 T CB 0.062 68.910 68.868 -0.032 0.000 0.869 410 T HN 0.461 nan 8.240 nan 0.000 0.439 411 N N 2.104 120.787 118.700 -0.029 0.000 2.472 411 N HA 0.223 4.962 4.740 -0.000 0.000 0.277 411 N C 0.142 175.646 175.510 -0.010 0.000 1.081 411 N CA -0.020 53.019 53.050 -0.019 0.000 0.973 411 N CB 0.985 39.461 38.487 -0.018 0.000 1.105 411 N HN 0.228 nan 8.380 nan 0.000 0.470 412 R N 0.950 121.447 120.500 -0.005 0.000 2.702 412 R HA 0.055 4.394 4.340 -0.000 0.000 0.314 412 R C -0.498 175.896 176.300 0.156 0.000 1.152 412 R CA -0.412 55.702 56.100 0.024 0.000 1.097 412 R CB -0.170 30.036 30.300 -0.156 0.000 1.343 412 R HN 0.632 nan 8.270 nan 0.000 0.575 413 D N -0.906 119.555 120.400 0.102 0.000 2.348 413 D HA 0.241 4.881 4.640 -0.000 0.000 0.249 413 D C -0.173 176.160 176.300 0.056 0.000 1.110 413 D CA -0.593 53.473 54.000 0.111 0.000 0.967 413 D CB 1.192 42.032 40.800 0.068 0.000 1.139 413 D HN -0.288 nan 8.370 nan 0.000 0.466 414 V N 0.792 120.722 119.914 0.027 0.000 2.531 414 V HA 0.207 4.326 4.120 -0.000 0.000 0.301 414 V C -1.318 174.686 176.094 -0.151 0.000 1.034 414 V CA -1.008 61.203 62.300 -0.148 0.000 0.865 414 V CB 1.149 32.765 31.823 -0.344 0.000 0.995 414 V HN 0.550 nan 8.190 nan 0.000 0.424 415 Y N 5.554 125.667 120.300 -0.312 0.000 2.341 415 Y HA 0.655 5.205 4.550 -0.000 0.000 0.340 415 Y C -0.797 174.914 175.900 -0.314 0.000 0.997 415 Y CA -1.433 56.550 58.100 -0.196 0.000 1.149 415 Y CB 0.836 39.225 38.460 -0.119 0.000 1.171 415 Y HN 0.503 nan 8.280 nan 0.000 0.494 416 F N 6.677 126.392 119.950 -0.392 0.000 2.421 416 F HA 0.542 5.069 4.527 -0.001 0.000 0.337 416 F C -0.336 175.106 175.800 -0.597 0.000 1.105 416 F CA -0.719 57.055 58.000 -0.377 0.000 1.049 416 F CB 1.047 39.931 39.000 -0.193 0.000 1.139 416 F HN 0.245 nan 8.300 nan 0.000 0.479 417 I N 2.743 123.118 120.570 -0.326 0.000 2.468 417 I HA 0.175 4.345 4.170 -0.000 0.000 0.284 417 I C -1.063 174.846 176.117 -0.346 0.000 1.038 417 I CA -0.623 60.366 61.300 -0.519 0.000 1.083 417 I CB 1.652 39.354 38.000 -0.497 0.000 1.223 417 I HN 0.424 nan 8.210 nan 0.000 0.443 418 D N 6.324 126.510 120.400 -0.357 0.000 2.456 418 D HA 0.391 5.031 4.640 -0.000 0.000 0.219 418 D C 0.308 176.580 176.300 -0.046 0.000 1.126 418 D CA -0.176 53.752 54.000 -0.120 0.000 0.890 418 D CB 1.540 42.330 40.800 -0.018 0.000 1.025 418 D HN 0.626 nan 8.370 nan 0.000 0.511 419 A N 2.778 125.617 122.820 0.031 0.000 2.610 419 A HA 0.129 4.449 4.320 -0.000 0.000 0.286 419 A C 1.615 179.314 177.584 0.192 0.000 1.306 419 A CA -0.028 52.142 52.037 0.221 0.000 0.942 419 A CB -0.288 18.837 19.000 0.208 0.000 1.112 419 A HN 0.451 nan 8.150 nan 0.000 0.527 420 S N -0.125 115.678 115.700 0.173 0.000 2.507 420 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 420 S C 1.160 175.935 174.600 0.292 0.000 0.988 420 S CA 1.098 59.405 58.200 0.179 0.000 0.944 420 S CB -0.244 63.047 63.200 0.153 0.000 0.762 420 S HN 0.566 nan 8.310 nan 0.000 0.526 421 K N 0.563 121.128 120.400 0.275 0.000 2.387 421 K HA 0.213 4.533 4.320 -0.000 0.000 0.203 421 K C -0.414 176.213 176.600 0.044 0.000 1.030 421 K CA -0.083 56.350 56.287 0.242 0.000 1.099 421 K CB 0.457 33.027 32.500 0.117 0.000 0.863 421 K HN 0.215 nan 8.250 nan 0.000 0.529 422 E N 1.665 121.919 120.200 0.090 0.000 2.028 422 E HA 0.117 4.467 4.350 -0.000 0.000 0.275 422 E C -0.616 175.589 176.600 -0.659 0.000 1.171 422 E CA 0.001 56.239 56.400 -0.271 0.000 1.186 422 E CB -0.456 29.213 29.700 -0.052 0.000 1.256 422 E HN 0.168 nan 8.360 nan 0.000 0.474 423 F N -1.796 117.770 119.950 -0.641 0.000 2.741 423 F HA 0.531 5.058 4.527 -0.000 0.000 0.311 423 F C -1.173 174.623 175.800 -0.006 0.000 1.149 423 F CA -1.342 56.444 58.000 -0.356 0.000 0.930 423 F CB 1.264 40.174 39.000 -0.151 0.000 1.312 423 F HN -0.308 nan 8.300 nan 0.000 0.450 424 D N 1.426 121.972 120.400 0.242 0.000 2.362 424 D HA 0.236 4.876 4.640 -0.000 0.000 0.247 424 D C -1.224 175.266 176.300 0.315 0.000 1.050 424 D CA -0.592 53.497 54.000 0.148 0.000 0.839 424 D CB 2.527 43.420 40.800 0.155 0.000 1.283 424 D HN 0.610 nan 8.370 nan 0.000 0.477 425 K N 1.131 121.678 120.400 0.244 0.000 2.349 425 K HA 0.418 4.738 4.320 -0.000 0.000 0.289 425 K C 0.383 177.072 176.600 0.147 0.000 1.064 425 K CA -0.309 56.140 56.287 0.270 0.000 0.947 425 K CB 0.560 33.197 32.500 0.229 0.000 1.007 425 K HN 0.500 nan 8.250 nan 0.000 0.478 426 G N 2.501 111.376 108.800 0.125 0.000 2.532 426 G HA2 0.055 4.015 3.960 -0.000 0.000 0.291 426 G HA3 0.055 4.015 3.960 -0.000 0.000 0.291 426 G C 0.455 175.386 174.900 0.052 0.000 1.349 426 G CA -0.463 44.682 45.100 0.074 0.000 1.038 426 G HN 0.764 nan 8.290 nan 0.000 0.518 427 K N -1.440 118.978 120.400 0.029 0.000 2.031 427 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 427 K C 1.224 177.833 176.600 0.015 0.000 1.049 427 K CA 1.845 58.142 56.287 0.018 0.000 0.939 427 K CB -0.111 32.392 32.500 0.004 0.000 0.717 427 K HN 0.424 nan 8.250 nan 0.000 0.438 428 N N -0.607 118.100 118.700 0.011 0.000 2.166 428 N HA 0.082 4.822 4.740 -0.000 0.000 0.213 428 N C -0.588 174.932 175.510 0.017 0.000 1.222 428 N CA -0.319 52.736 53.050 0.008 0.000 0.900 428 N CB 0.851 39.336 38.487 -0.003 0.000 1.055 428 N HN 0.062 nan 8.380 nan 0.000 0.515 429 Q N 0.213 120.031 119.800 0.029 0.000 2.495 429 Q HA 0.346 4.686 4.340 -0.000 0.000 0.287 429 Q C -1.192 174.819 176.000 0.019 0.000 1.078 429 Q CA -0.450 55.371 55.803 0.030 0.000 0.793 429 Q CB 1.624 30.420 28.738 0.097 0.000 1.459 429 Q HN 0.124 nan 8.270 nan 0.000 0.422 430 N N 0.344 119.020 118.700 -0.041 0.000 2.473 430 N HA 0.556 5.296 4.740 -0.000 0.000 0.291 430 N C -0.394 175.145 175.510 0.049 0.000 1.083 430 N CA -0.247 52.785 53.050 -0.029 0.000 0.951 430 N CB 1.220 39.461 38.487 -0.410 0.000 1.164 430 N HN 0.318 nan 8.380 nan 0.000 0.480 434 D N 0.424 120.836 120.400 0.018 0.000 2.182 434 D HA -0.058 4.581 4.640 -0.000 0.000 0.201 434 D C 2.288 178.590 176.300 0.003 0.000 0.986 434 D CA 1.805 55.819 54.000 0.024 0.000 0.847 434 D CB -0.453 40.362 40.800 0.026 0.000 0.942 434 D HN 0.750 nan 8.370 nan 0.000 0.467 435 A N 0.434 123.215 122.820 -0.065 0.000 1.898 435 A HA -0.195 4.124 4.320 -0.000 0.000 0.216 435 A C 1.863 179.430 177.584 -0.028 0.000 1.181 435 A CA 1.442 53.428 52.037 -0.085 0.000 0.620 435 A CB -0.949 17.948 19.000 -0.173 0.000 0.819 435 A HN 0.349 nan 8.150 nan 0.000 0.442 436 H N -0.467 118.621 119.070 0.029 0.000 2.319 436 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 436 H C 1.969 177.341 175.328 0.072 0.000 1.092 436 H CA 1.626 57.703 56.048 0.049 0.000 1.302 436 H CB -0.164 29.639 29.762 0.068 0.000 1.373 436 H HN 0.462 nan 8.280 nan 0.000 0.497 437 I N 0.322 121.003 120.570 0.185 0.000 2.226 437 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 437 I C 2.515 178.689 176.117 0.094 0.000 1.100 437 I CA 1.289 62.657 61.300 0.112 0.000 1.374 437 I CB -0.094 37.936 38.000 0.051 0.000 1.057 437 I HN 0.250 nan 8.210 nan 0.000 0.413 438 E N 1.573 121.818 120.200 0.075 0.000 2.110 438 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 438 E C 2.106 178.768 176.600 0.103 0.000 0.988 438 E CA 1.460 57.901 56.400 0.069 0.000 0.804 438 E CB -0.116 29.611 29.700 0.045 0.000 0.745 438 E HN 0.275 nan 8.360 nan 0.000 0.458 439 K N 0.124 120.591 120.400 0.111 0.000 2.026 439 K HA -0.149 4.170 4.320 -0.000 0.000 0.208 439 K C 2.116 178.874 176.600 0.264 0.000 1.048 439 K CA 1.735 58.096 56.287 0.123 0.000 0.929 439 K CB -0.259 32.269 32.500 0.047 0.000 0.713 439 K HN 0.208 nan 8.250 nan 0.000 0.439 440 I N 1.273 122.029 120.570 0.310 0.000 2.226 440 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 440 I C 2.461 178.745 176.117 0.278 0.000 1.100 440 I CA 0.873 62.384 61.300 0.352 0.000 1.374 440 I CB -0.211 37.933 38.000 0.239 0.000 1.057 440 I HN 0.276 nan 8.210 nan 0.000 0.413 441 L N 0.736 122.075 121.223 0.194 0.000 2.012 441 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 441 L C 2.383 179.402 176.870 0.247 0.000 1.073 441 L CA 1.757 56.708 54.840 0.185 0.000 0.748 441 L CB -0.560 41.559 42.059 0.099 0.000 0.891 441 L HN 0.375 nan 8.230 nan 0.000 0.431 442 N N 0.159 118.979 118.700 0.200 0.000 2.104 442 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 442 N C 1.756 177.393 175.510 0.212 0.000 1.024 442 N CA 1.551 54.705 53.050 0.174 0.000 0.853 442 N CB -0.239 38.329 38.487 0.135 0.000 1.008 442 N HN 0.404 nan 8.380 nan 0.000 0.424 443 A N 0.416 123.424 122.820 0.313 0.000 1.877 443 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 443 A C 2.172 179.988 177.584 0.387 0.000 1.186 443 A CA 1.211 53.489 52.037 0.402 0.000 0.620 443 A CB -1.099 18.232 19.000 0.552 0.000 0.822 443 A HN 0.429 nan 8.150 nan 0.000 0.443 444 Y N 0.892 121.362 120.300 0.284 0.000 2.165 444 Y HA -0.232 4.317 4.550 -0.000 0.000 0.286 444 Y C 2.153 178.060 175.900 0.011 0.000 1.155 444 Y CA 2.355 60.572 58.100 0.195 0.000 1.164 444 Y CB -0.260 38.288 38.460 0.146 0.000 0.978 444 Y HN 0.272 nan 8.280 nan 0.000 0.513 445 K N -0.329 120.083 120.400 0.020 0.000 2.209 445 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 445 K C 2.306 178.798 176.600 -0.180 0.000 1.048 445 K CA 1.542 57.773 56.287 -0.094 0.000 0.940 445 K CB -0.196 32.337 32.500 0.054 0.000 0.729 445 K HN 0.498 nan 8.250 nan 0.000 0.451 446 S N -0.240 115.366 115.700 -0.157 0.000 2.475 446 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 446 S C 0.677 175.065 174.600 -0.353 0.000 1.042 446 S CA -0.246 57.849 58.200 -0.175 0.000 0.935 446 S CB 0.120 63.290 63.200 -0.049 0.000 0.801 446 S HN 0.217 nan 8.310 nan 0.000 0.509 447 R N 1.237 121.303 120.500 -0.723 0.000 3.641 447 R HA -0.120 4.220 4.340 -0.000 0.000 0.286 447 R C -1.078 174.870 176.300 -0.587 0.000 1.153 447 R CA 0.957 56.266 56.100 -1.318 0.000 0.775 447 R CB -2.150 27.673 30.300 -0.794 0.000 1.215 447 R HN 0.672 nan 8.270 nan 0.000 0.474 448 E N 0.474 120.556 120.200 -0.196 0.000 2.214 448 E HA 0.174 4.524 4.350 -0.000 0.000 0.274 448 E C -0.483 176.281 176.600 0.273 0.000 0.977 448 E CA -1.017 55.416 56.400 0.056 0.000 0.827 448 E CB 1.000 30.733 29.700 0.055 0.000 1.130 448 E HN 0.007 nan 8.360 nan 0.000 0.394 449 D N 1.828 122.364 120.400 0.226 0.000 2.424 449 D HA 0.173 4.812 4.640 -0.000 0.000 0.244 449 D C -0.332 176.113 176.300 0.241 0.000 1.134 449 D CA 0.574 54.733 54.000 0.264 0.000 0.881 449 D CB 0.565 41.505 40.800 0.234 0.000 1.191 449 D HN 0.259 nan 8.370 nan 0.000 0.445 450 I N 1.255 121.984 120.570 0.265 0.000 2.498 450 I HA 0.055 4.225 4.170 -0.000 0.000 0.290 450 I C -0.019 176.238 176.117 0.233 0.000 1.032 450 I CA -1.110 60.348 61.300 0.264 0.000 1.073 450 I CB 2.008 40.251 38.000 0.404 0.000 1.251 450 I HN 0.093 nan 8.210 nan 0.000 0.426 451 D N 6.892 127.391 120.400 0.166 0.000 2.819 451 D HA -0.108 4.531 4.640 -0.000 0.000 0.236 451 D C 0.439 176.832 176.300 0.156 0.000 1.181 451 D CA 1.097 55.174 54.000 0.128 0.000 0.855 451 D CB 0.278 41.129 40.800 0.084 0.000 1.146 451 D HN 0.479 nan 8.370 nan 0.000 0.540 452 K N 1.998 122.479 120.400 0.134 0.000 2.975 452 K HA -0.278 4.042 4.320 -0.000 0.000 0.257 452 K C 0.202 176.941 176.600 0.232 0.000 1.005 452 K CA 0.622 56.989 56.287 0.132 0.000 0.738 452 K CB -1.054 31.503 32.500 0.095 0.000 1.236 452 K HN 0.506 nan 8.250 nan 0.000 0.483 453 F N -1.538 118.443 119.950 0.052 0.000 2.411 453 F HA 0.377 4.904 4.527 -0.000 0.000 0.286 453 F C -0.159 175.664 175.800 0.038 0.000 0.858 453 F CA 0.519 58.550 58.000 0.051 0.000 1.080 453 F CB 0.883 39.920 39.000 0.061 0.000 0.961 453 F HN -0.016 nan 8.300 nan 0.000 0.742 454 A N -0.252 122.579 122.820 0.019 0.000 2.498 454 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 454 A C -2.012 175.624 177.584 0.087 0.000 1.075 454 A CA -0.300 51.639 52.037 -0.163 0.000 0.714 454 A CB 0.801 19.658 19.000 -0.239 0.000 1.299 454 A HN 0.468 nan 8.150 nan 0.000 0.407 455 H N 0.722 119.751 119.070 -0.069 0.000 2.966 455 H HA 0.535 5.091 4.556 -0.000 0.000 0.347 455 H C -1.932 173.561 175.328 0.276 0.000 1.048 455 H CA -0.486 55.642 56.048 0.134 0.000 1.295 455 H CB 1.253 31.084 29.762 0.114 0.000 1.744 455 H HN 0.663 nan 8.280 nan 0.000 0.513 456 L N 4.826 125.956 121.223 -0.155 0.000 2.283 456 L HA 0.683 5.022 4.340 -0.000 0.000 0.287 456 L C -0.496 176.189 176.870 -0.308 0.000 1.073 456 L CA -0.108 54.738 54.840 0.010 0.000 0.822 456 L CB 0.085 42.175 42.059 0.051 0.000 1.186 456 L HN 0.766 nan 8.230 nan 0.000 0.436 457 A N 4.004 126.830 122.820 0.011 0.000 2.301 457 A HA 0.628 4.947 4.320 -0.000 0.000 0.298 457 A C 0.308 177.979 177.584 0.144 0.000 1.185 457 A CA -0.122 52.008 52.037 0.154 0.000 0.830 457 A CB 0.263 19.507 19.000 0.407 0.000 1.112 457 A HN 0.860 nan 8.150 nan 0.000 0.508 458 S N 1.791 117.576 115.700 0.141 0.000 2.600 458 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 458 S C 0.742 175.450 174.600 0.179 0.000 1.325 458 S CA -0.115 58.172 58.200 0.145 0.000 1.002 458 S CB 0.171 63.444 63.200 0.122 0.000 0.921 458 S HN 0.821 nan 8.310 nan 0.000 0.554 459 F N 1.492 121.483 119.950 0.069 0.000 2.161 459 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 459 F C 2.351 178.184 175.800 0.055 0.000 1.089 459 F CA 2.074 60.117 58.000 0.072 0.000 1.282 459 F CB -0.527 38.513 39.000 0.068 0.000 1.010 459 F HN 0.839 nan 8.300 nan 0.000 0.485 460 E N 0.668 120.897 120.200 0.049 0.000 2.110 460 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 460 E C 2.124 178.664 176.600 -0.099 0.000 0.988 460 E CA 1.821 58.194 56.400 -0.044 0.000 0.804 460 E CB -0.524 29.204 29.700 0.047 0.000 0.745 460 E HN 0.620 nan 8.360 nan 0.000 0.458 461 E N -0.467 119.728 120.200 -0.009 0.000 2.106 461 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 461 E C 1.839 178.443 176.600 0.007 0.000 0.984 461 E CA 1.064 57.486 56.400 0.038 0.000 0.806 461 E CB -0.025 29.784 29.700 0.181 0.000 0.750 461 E HN 0.300 nan 8.360 nan 0.000 0.458 462 I N 0.835 121.369 120.570 -0.059 0.000 2.179 462 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 462 I C 2.461 178.310 176.117 -0.447 0.000 1.088 462 I CA 0.825 62.050 61.300 -0.124 0.000 1.357 462 I CB -1.124 36.750 38.000 -0.211 0.000 1.051 462 I HN 0.093 nan 8.210 nan 0.000 0.409 463 V N 1.147 120.650 119.914 -0.685 0.000 2.332 463 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 463 V C 2.308 178.137 176.094 -0.441 0.000 1.055 463 V CA 1.683 63.503 62.300 -0.798 0.000 1.038 463 V CB -0.806 30.684 31.823 -0.555 0.000 0.651 463 V HN 0.452 nan 8.190 nan 0.000 0.450 464 E N 0.142 120.184 120.200 -0.263 0.000 2.409 464 E HA -0.129 4.220 4.350 -0.000 0.000 0.198 464 E C 1.253 177.760 176.600 -0.155 0.000 1.024 464 E CA 0.604 56.906 56.400 -0.164 0.000 0.861 464 E CB -0.155 29.477 29.700 -0.113 0.000 0.788 464 E HN 0.585 nan 8.360 nan 0.000 0.521 465 N N 1.208 119.805 118.700 -0.172 0.000 2.235 465 N HA -0.045 4.695 4.740 -0.000 0.000 0.209 465 N C -0.416 175.044 175.510 -0.084 0.000 1.122 465 N CA 0.196 53.172 53.050 -0.122 0.000 0.845 465 N CB 0.577 39.009 38.487 -0.091 0.000 1.004 465 N HN 0.025 nan 8.380 nan 0.000 0.499 466 D N 0.275 120.576 120.400 -0.166 0.000 2.751 466 D HA -0.271 4.369 4.640 -0.000 0.000 0.233 466 D C -0.712 175.642 176.300 0.090 0.000 1.149 466 D CA 0.657 54.609 54.000 -0.080 0.000 0.682 466 D CB -1.555 39.276 40.800 0.052 0.000 1.068 466 D HN 0.371 nan 8.370 nan 0.000 0.429 467 Y N -3.619 116.706 120.300 0.041 0.000 4.668 467 Y HA -0.337 4.212 4.550 -0.001 0.000 0.234 467 Y C 1.000 176.982 175.900 0.137 0.000 1.056 467 Y CA 0.732 58.876 58.100 0.075 0.000 2.025 467 Y CB -2.081 36.414 38.460 0.058 0.000 1.613 467 Y HN 0.414 nan 8.280 nan 0.000 0.653 468 N N 1.524 120.367 118.700 0.238 0.000 2.430 468 N HA 0.263 5.003 4.740 -0.000 0.000 0.265 468 N C 0.334 176.053 175.510 0.348 0.000 1.100 468 N CA -0.024 53.180 53.050 0.256 0.000 0.961 468 N CB 0.674 39.269 38.487 0.181 0.000 1.075 468 N HN 0.459 nan 8.380 nan 0.000 0.478 469 L N 2.737 124.174 121.223 0.356 0.000 2.791 469 L HA 0.219 4.559 4.340 -0.000 0.000 0.239 469 L C 0.894 178.021 176.870 0.429 0.000 1.203 469 L CA -0.257 54.843 54.840 0.434 0.000 1.002 469 L CB -0.504 41.742 42.059 0.311 0.000 1.295 469 L HN 0.528 nan 8.230 nan 0.000 0.504 470 N N 1.282 120.196 118.700 0.358 0.000 2.414 470 N HA -0.031 4.709 4.740 -0.000 0.000 0.268 470 N C 1.381 177.000 175.510 0.182 0.000 1.286 470 N CA -0.244 52.959 53.050 0.254 0.000 0.896 470 N CB 0.662 39.242 38.487 0.155 0.000 1.093 470 N HN 0.248 nan 8.380 nan 0.000 0.480 471 I N 5.547 126.189 120.570 0.121 0.000 2.185 471 I HA -0.269 3.901 4.170 -0.000 0.000 0.246 471 I C -0.875 175.235 176.117 -0.012 0.000 1.088 471 I CA 1.212 62.561 61.300 0.081 0.000 1.347 471 I CB -1.164 36.852 38.000 0.027 0.000 1.041 471 I HN 0.593 nan 8.210 nan 0.000 0.415 472 P HA -0.134 nan 4.420 nan 0.000 0.221 472 P C 1.300 178.488 177.300 -0.186 0.000 1.145 472 P CA 1.300 64.347 63.100 -0.090 0.000 0.795 472 P CB -0.081 31.576 31.700 -0.072 0.000 0.775 473 R N -2.342 117.991 120.500 -0.278 0.000 2.235 473 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 473 R C 1.291 177.087 176.300 -0.840 0.000 1.059 473 R CA 1.117 56.885 56.100 -0.553 0.000 0.997 473 R CB -0.279 29.594 30.300 -0.713 0.000 0.884 473 R HN 0.354 nan 8.270 nan 0.000 0.462 474 Y N -1.802 118.242 120.300 -0.427 0.000 2.581 474 Y HA 0.228 4.778 4.550 -0.001 0.000 0.271 474 Y C 0.355 176.036 175.900 -0.366 0.000 1.100 474 Y CA -0.279 57.519 58.100 -0.504 0.000 1.281 474 Y CB 1.016 38.859 38.460 -1.029 0.000 1.237 474 Y HN -0.303 nan 8.280 nan 0.000 0.514 475 V N 1.553 121.400 119.914 -0.111 0.000 2.376 475 V HA 0.186 4.305 4.120 -0.000 0.000 0.287 475 V C -1.177 174.879 176.094 -0.064 0.000 1.015 475 V CA -1.090 61.176 62.300 -0.057 0.000 0.834 475 V CB 1.363 33.183 31.823 -0.004 0.000 1.001 475 V HN 0.059 nan 8.190 nan 0.000 0.428 476 D N 3.099 123.458 120.400 -0.067 0.000 2.343 476 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 476 D C -0.067 176.233 176.300 -0.000 0.000 1.187 476 D CA 0.440 54.411 54.000 -0.048 0.000 0.875 476 D CB 1.236 42.002 40.800 -0.057 0.000 1.136 476 D HN 0.517 nan 8.370 nan 0.000 0.469 477 T N 3.492 118.050 114.554 0.008 0.000 2.809 477 T HA 0.605 4.955 4.350 -0.000 0.000 0.296 477 T C -0.689 174.026 174.700 0.025 0.000 1.015 477 T CA -0.239 61.884 62.100 0.037 0.000 0.954 477 T CB -0.564 68.336 68.868 0.054 0.000 0.950 477 T HN 0.279 nan 8.240 nan 0.000 0.450 478 F N 0.000 119.966 119.950 0.026 0.000 2.286 478 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 478 F CA 0.000 58.010 58.000 0.016 0.000 1.383 478 F CB 0.000 39.003 39.000 0.005 0.000 1.145 478 F HN 0.000 nan 8.300 nan 0.000 0.574