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 1nmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNTELEQLI NEKLNSAAIS DYAPNGLQVE GKETVQKIVT GVTASQALLD DATA SEQUENCE EAVRLGADAV IVHHGYFWKG ESPVIRGMKR NRLKTLLAND INLYGWHLPL DATA SEQUENCE DAHPELGNNA QLAALLGITV MGEIEPLVPW GELTMPVPGL ELASWIEARL DATA SEQUENCE GRKPLWCGDT GPEVVQRVAW CTGGGQSFID SAARFGVDAF ITGEVSEQTI DATA SEQUENCE HSAREQGLHF YAAGHHATER GGIRALSEWL NENTDLDVTF IDIPNPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 1.823 122.258 120.400 0.057 0.000 2.237 2 K HA 0.212 4.536 4.320 0.005 0.000 0.270 2 K C 0.886 177.556 176.600 0.117 0.000 1.015 2 K CA 0.050 56.382 56.287 0.074 0.000 0.949 2 K CB 0.811 33.348 32.500 0.061 0.000 0.976 2 K HN 0.753 nan 8.250 nan 0.000 0.472 3 N N 1.867 120.650 118.700 0.139 0.000 2.094 3 N HA -0.216 4.527 4.740 0.005 0.000 0.191 3 N C 1.151 176.820 175.510 0.266 0.000 1.023 3 N CA 2.416 55.610 53.050 0.239 0.000 0.857 3 N CB -1.117 37.470 38.487 0.167 0.000 1.013 3 N HN 0.715 nan 8.380 nan 0.000 0.426 4 T N -2.962 111.690 114.554 0.163 0.000 3.055 4 T HA 0.083 4.436 4.350 0.005 0.000 0.265 4 T C 1.646 176.434 174.700 0.146 0.000 1.111 4 T CA 0.782 62.973 62.100 0.151 0.000 1.118 4 T CB -0.113 68.811 68.868 0.093 0.000 0.909 4 T HN 0.230 nan 8.240 nan 0.000 0.501 5 E N 0.548 120.822 120.200 0.124 0.000 2.051 5 E HA 0.067 4.420 4.350 0.005 0.000 0.189 5 E C 1.917 178.580 176.600 0.105 0.000 0.979 5 E CA 0.525 56.983 56.400 0.096 0.000 0.803 5 E CB -0.234 29.507 29.700 0.069 0.000 0.761 5 E HN 0.314 nan 8.360 nan 0.000 0.451 6 L N 1.635 122.924 121.223 0.110 0.000 2.012 6 L HA -0.226 4.118 4.340 0.005 0.000 0.210 6 L C 2.103 179.035 176.870 0.102 0.000 1.073 6 L CA 2.028 56.902 54.840 0.056 0.000 0.748 6 L CB -0.502 41.551 42.059 -0.009 0.000 0.891 6 L HN 0.168 nan 8.230 nan 0.000 0.431 7 E N -0.805 119.547 120.200 0.253 0.000 2.033 7 E HA -0.357 3.996 4.350 0.005 0.000 0.199 7 E C 2.218 179.002 176.600 0.308 0.000 1.011 7 E CA 1.879 58.528 56.400 0.414 0.000 0.815 7 E CB -0.348 29.606 29.700 0.423 0.000 0.755 7 E HN 0.733 nan 8.360 nan 0.000 0.451 8 Q N 0.234 120.153 119.800 0.198 0.000 2.170 8 Q HA -0.197 4.146 4.340 0.005 0.000 0.203 8 Q C 2.311 178.368 176.000 0.094 0.000 0.976 8 Q CA 1.218 57.104 55.803 0.138 0.000 0.858 8 Q CB -0.098 28.702 28.738 0.102 0.000 0.907 8 Q HN 0.337 nan 8.270 nan 0.000 0.433 9 L N 0.667 121.941 121.223 0.085 0.000 1.988 9 L HA -0.133 4.210 4.340 0.005 0.000 0.207 9 L C 2.083 178.948 176.870 -0.008 0.000 1.071 9 L CA 1.776 56.660 54.840 0.075 0.000 0.744 9 L CB -0.508 41.611 42.059 0.100 0.000 0.893 9 L HN 0.312 nan 8.230 nan 0.000 0.433 10 I N -0.115 120.388 120.570 -0.111 0.000 2.394 10 I HA -0.232 3.942 4.170 0.005 0.000 0.251 10 I C 2.049 177.869 176.117 -0.495 0.000 1.136 10 I CA 0.801 61.810 61.300 -0.485 0.000 1.425 10 I CB -0.689 36.747 38.000 -0.940 0.000 1.079 10 I HN 0.375 nan 8.210 nan 0.000 0.425 11 N N 1.204 119.867 118.700 -0.061 0.000 2.104 11 N HA -0.189 4.554 4.740 0.005 0.000 0.190 11 N C 1.774 177.267 175.510 -0.029 0.000 1.024 11 N CA 1.474 54.590 53.050 0.111 0.000 0.853 11 N CB -0.140 38.493 38.487 0.244 0.000 1.008 11 N HN 0.449 nan 8.380 nan 0.000 0.424 12 E N 0.051 120.225 120.200 -0.044 0.000 2.072 12 E HA -0.133 4.220 4.350 0.005 0.000 0.190 12 E C 1.728 178.247 176.600 -0.135 0.000 0.982 12 E CA 0.783 57.153 56.400 -0.049 0.000 0.803 12 E CB 0.002 29.699 29.700 -0.007 0.000 0.755 12 E HN 0.170 nan 8.360 nan 0.000 0.453 13 K N 1.106 121.348 120.400 -0.263 0.000 2.209 13 K HA -0.089 4.234 4.320 0.005 0.000 0.204 13 K C 1.331 177.613 176.600 -0.530 0.000 1.048 13 K CA 1.015 57.027 56.287 -0.459 0.000 0.940 13 K CB 0.045 31.991 32.500 -0.923 0.000 0.729 13 K HN 0.073 nan 8.250 nan 0.000 0.451 14 L N 1.176 122.115 121.223 -0.473 0.000 2.741 14 L HA 0.162 4.506 4.340 0.005 0.000 0.237 14 L C -0.462 176.360 176.870 -0.081 0.000 1.178 14 L CA -0.335 54.292 54.840 -0.355 0.000 0.973 14 L CB -0.292 41.468 42.059 -0.497 0.000 1.255 14 L HN 0.225 nan 8.230 nan 0.000 0.498 15 N N 0.161 118.833 118.700 -0.048 0.000 2.698 15 N HA -0.254 4.489 4.740 0.005 0.000 0.258 15 N C 1.284 176.817 175.510 0.038 0.000 0.978 15 N CA 1.037 54.092 53.050 0.008 0.000 0.777 15 N CB -0.854 37.644 38.487 0.019 0.000 0.907 15 N HN 0.291 nan 8.380 nan 0.000 0.543 16 S N -0.329 115.410 115.700 0.065 0.000 2.402 16 S HA 0.053 4.526 4.470 0.005 0.000 0.229 16 S C 2.022 176.696 174.600 0.122 0.000 1.021 16 S CA 0.976 59.266 58.200 0.150 0.000 0.974 16 S CB 0.090 63.487 63.200 0.329 0.000 0.800 16 S HN 0.623 nan 8.310 nan 0.000 0.484 17 A N 1.557 124.433 122.820 0.094 0.000 1.873 17 A HA 0.083 4.406 4.320 0.005 0.000 0.218 17 A C 2.097 179.711 177.584 0.049 0.000 1.193 17 A CA 1.775 53.853 52.037 0.068 0.000 0.629 17 A CB -1.315 17.717 19.000 0.054 0.000 0.826 17 A HN 0.806 nan 8.150 nan 0.000 0.447 18 A N -0.870 121.975 122.820 0.041 0.000 2.233 18 A HA 0.472 4.795 4.320 0.005 0.000 0.230 18 A C 0.320 177.921 177.584 0.029 0.000 1.347 18 A CA 0.170 52.224 52.037 0.028 0.000 1.087 18 A CB -0.796 18.216 19.000 0.019 0.000 0.871 18 A HN 0.411 nan 8.150 nan 0.000 0.519 19 I N 0.151 120.745 120.570 0.040 0.000 2.468 19 I HA 0.141 4.314 4.170 0.005 0.000 0.285 19 I C -0.290 175.841 176.117 0.023 0.000 1.039 19 I CA -0.391 60.929 61.300 0.034 0.000 1.074 19 I CB 2.079 40.110 38.000 0.052 0.000 1.228 19 I HN -0.027 nan 8.210 nan 0.000 0.436 20 S N 4.531 120.229 115.700 -0.002 0.000 2.549 20 S HA 0.190 4.663 4.470 0.005 0.000 0.283 20 S C -0.373 174.190 174.600 -0.062 0.000 1.320 20 S CA -0.032 58.151 58.200 -0.029 0.000 1.058 20 S CB 0.601 63.774 63.200 -0.045 0.000 0.882 20 S HN 0.534 nan 8.310 nan 0.000 0.498 21 D N -0.478 119.883 120.400 -0.065 0.000 2.579 21 D HA 0.285 4.928 4.640 0.005 0.000 0.257 21 D C -0.471 175.788 176.300 -0.070 0.000 1.176 21 D CA -0.549 53.416 54.000 -0.059 0.000 0.914 21 D CB 0.841 41.699 40.800 0.097 0.000 1.431 21 D HN 0.438 nan 8.370 nan 0.000 0.454 22 Y N -0.146 120.348 120.300 0.324 0.000 2.490 22 Y HA 0.456 5.012 4.550 0.010 0.000 0.281 22 Y C 0.771 176.809 175.900 0.230 0.000 1.174 22 Y CA 0.209 58.510 58.100 0.335 0.000 1.295 22 Y CB 0.353 39.120 38.460 0.512 0.000 1.062 22 Y HN 0.340 nan 8.280 nan 0.000 0.522 23 A N -1.083 121.825 122.820 0.147 0.000 2.608 23 A HA 0.582 4.905 4.320 0.005 0.000 0.292 23 A C -2.977 174.520 177.584 -0.145 0.000 1.066 23 A CA -1.704 50.236 52.037 -0.161 0.000 0.676 23 A CB 0.453 18.943 19.000 -0.850 0.000 1.277 23 A HN -0.182 nan 8.150 nan 0.000 0.413 24 P HA 0.110 nan 4.420 nan 0.000 0.261 24 P C -0.751 176.429 177.300 -0.200 0.000 1.183 24 P CA 0.302 63.324 63.100 -0.130 0.000 0.761 24 P CB 0.262 31.903 31.700 -0.100 0.000 0.785 25 N N 2.190 120.776 118.700 -0.189 0.000 2.430 25 N HA 0.614 5.357 4.740 0.005 0.000 0.292 25 N C 0.726 175.919 175.510 -0.528 0.000 1.051 25 N CA 0.314 53.149 53.050 -0.357 0.000 0.917 25 N CB 1.790 40.208 38.487 -0.116 0.000 1.164 25 N HN 0.628 nan 8.380 nan 0.000 0.484 26 G N 0.798 108.926 108.800 -1.119 0.000 2.395 26 G HA2 -0.163 3.800 3.960 0.005 0.000 0.201 26 G HA3 -0.163 3.800 3.960 0.005 0.000 0.201 26 G C -1.176 173.426 174.900 -0.495 0.000 1.206 26 G CA -0.814 43.778 45.100 -0.847 0.000 1.210 26 G HN 0.477 nan 8.290 nan 0.000 0.557 27 L N 1.893 123.003 121.223 -0.188 0.000 2.315 27 L HA 0.375 4.718 4.340 0.005 0.000 0.283 27 L C 1.510 178.226 176.870 -0.257 0.000 1.089 27 L CA -0.032 54.613 54.840 -0.325 0.000 0.833 27 L CB 1.062 42.955 42.059 -0.277 0.000 1.170 27 L HN 0.820 nan 8.230 nan 0.000 0.442 28 Q N 2.879 122.527 119.800 -0.252 0.000 2.349 28 Q HA 0.151 4.495 4.340 0.005 0.000 0.209 28 Q C -0.607 175.429 176.000 0.059 0.000 0.920 28 Q CA 0.501 56.274 55.803 -0.051 0.000 0.901 28 Q CB 1.110 29.802 28.738 -0.077 0.000 1.021 28 Q HN 0.494 nan 8.270 nan 0.000 0.519 29 V N 1.464 121.332 119.914 -0.076 0.000 2.524 29 V HA 0.189 4.312 4.120 0.005 0.000 0.297 29 V C -0.748 175.272 176.094 -0.123 0.000 1.035 29 V CA -0.858 61.429 62.300 -0.021 0.000 0.867 29 V CB 1.716 33.564 31.823 0.043 0.000 1.004 29 V HN 0.129 nan 8.190 nan 0.000 0.426 30 E N 2.933 123.077 120.200 -0.092 0.000 2.316 30 E HA 0.576 4.929 4.350 0.005 0.000 0.275 30 E C 0.345 176.909 176.600 -0.059 0.000 1.029 30 E CA 0.236 56.575 56.400 -0.102 0.000 0.871 30 E CB 1.372 31.031 29.700 -0.068 0.000 1.022 30 E HN 0.847 nan 8.360 nan 0.000 0.418 31 G N 3.376 112.142 108.800 -0.057 0.000 3.252 31 G HA2 0.222 4.185 3.960 0.005 0.000 0.181 31 G HA3 0.222 4.185 3.960 0.005 0.000 0.181 31 G C -0.842 174.057 174.900 -0.002 0.000 1.187 31 G CA -0.756 44.333 45.100 -0.018 0.000 0.886 31 G HN 0.668 nan 8.290 nan 0.000 0.615 32 K N 0.144 120.553 120.400 0.015 0.000 2.397 32 K HA 0.104 4.427 4.320 0.005 0.000 0.265 32 K C 0.689 177.309 176.600 0.032 0.000 0.982 32 K CA 0.412 56.713 56.287 0.023 0.000 0.931 32 K CB 1.501 34.018 32.500 0.028 0.000 0.943 32 K HN 0.583 nan 8.250 nan 0.000 0.501 33 E N 1.152 121.371 120.200 0.032 0.000 2.046 33 E HA -0.074 4.279 4.350 0.005 0.000 0.190 33 E C -0.254 176.379 176.600 0.055 0.000 0.982 33 E CA 0.960 57.385 56.400 0.041 0.000 0.800 33 E CB 0.165 29.884 29.700 0.032 0.000 0.756 33 E HN 0.725 nan 8.360 nan 0.000 0.449 34 T N 1.602 116.184 114.554 0.047 0.000 2.749 34 T HA 0.292 4.645 4.350 0.005 0.000 0.295 34 T C -0.447 174.289 174.700 0.059 0.000 0.936 34 T CA -0.350 61.779 62.100 0.049 0.000 1.060 34 T CB 1.668 70.558 68.868 0.036 0.000 0.904 34 T HN -0.149 nan 8.240 nan 0.000 0.500 35 V N 3.967 123.924 119.914 0.072 0.000 2.417 35 V HA 0.406 4.529 4.120 0.005 0.000 0.291 35 V C 0.488 176.616 176.094 0.057 0.000 1.024 35 V CA -0.414 61.936 62.300 0.083 0.000 0.861 35 V CB 1.684 33.583 31.823 0.127 0.000 0.985 35 V HN 0.844 nan 8.190 nan 0.000 0.436 36 Q N 3.767 123.597 119.800 0.049 0.000 2.546 36 Q HA 0.264 4.607 4.340 0.005 0.000 0.226 36 Q C 0.552 176.572 176.000 0.032 0.000 0.769 36 Q CA 0.580 56.402 55.803 0.032 0.000 0.954 36 Q CB 0.479 29.231 28.738 0.024 0.000 1.319 36 Q HN 0.600 nan 8.270 nan 0.000 0.534 37 K N 0.885 121.309 120.400 0.040 0.000 2.265 37 K HA 0.486 4.809 4.320 0.005 0.000 0.267 37 K C -1.252 175.382 176.600 0.057 0.000 0.994 37 K CA -0.605 55.706 56.287 0.040 0.000 0.860 37 K CB 0.632 33.152 32.500 0.034 0.000 1.099 37 K HN 0.097 nan 8.250 nan 0.000 0.448 38 I N 4.068 124.673 120.570 0.059 0.000 2.441 38 I HA 0.276 4.449 4.170 0.005 0.000 0.295 38 I C -0.652 175.512 176.117 0.078 0.000 0.994 38 I CA -0.776 60.571 61.300 0.079 0.000 1.144 38 I CB 1.945 39.990 38.000 0.075 0.000 1.314 38 I HN 0.264 nan 8.210 nan 0.000 0.445 39 V N 5.039 125.006 119.914 0.088 0.000 2.495 39 V HA 0.735 4.858 4.120 0.005 0.000 0.298 39 V C -0.034 176.125 176.094 0.108 0.000 1.031 39 V CA -0.345 62.002 62.300 0.078 0.000 0.871 39 V CB 2.123 33.978 31.823 0.053 0.000 0.988 39 V HN 0.924 nan 8.190 nan 0.000 0.432 40 T N 1.534 116.164 114.554 0.128 0.000 2.916 40 T HA 0.974 5.328 4.350 0.005 0.000 0.292 40 T C -0.215 174.601 174.700 0.193 0.000 1.064 40 T CA -0.274 61.944 62.100 0.195 0.000 1.011 40 T CB 2.243 71.266 68.868 0.259 0.000 1.152 40 T HN 1.215 nan 8.240 nan 0.000 0.510 41 G N -0.318 108.638 108.800 0.259 0.000 2.495 41 G HA2 0.466 4.429 3.960 0.005 0.000 0.294 41 G HA3 0.466 4.429 3.960 0.005 0.000 0.294 41 G C 0.227 175.324 174.900 0.328 0.000 1.397 41 G CA -0.121 45.130 45.100 0.252 0.000 0.790 41 G HN 0.744 nan 8.290 nan 0.000 0.486 42 V N -0.260 119.854 119.914 0.333 0.000 2.343 42 V HA 0.106 4.230 4.120 0.005 0.000 0.247 42 V C 1.295 177.582 176.094 0.321 0.000 1.051 42 V CA 2.213 64.684 62.300 0.285 0.000 1.036 42 V CB -0.390 31.538 31.823 0.174 0.000 0.654 42 V HN 0.734 nan 8.190 nan 0.000 0.451 43 T N -0.568 114.168 114.554 0.303 0.000 2.952 43 T HA 0.611 4.965 4.350 0.005 0.000 0.305 43 T C -0.295 174.525 174.700 0.200 0.000 1.064 43 T CA 0.013 62.289 62.100 0.293 0.000 1.008 43 T CB 1.686 70.733 68.868 0.298 0.000 1.078 43 T HN 0.255 nan 8.240 nan 0.000 0.459 44 A N 2.952 125.868 122.820 0.160 0.000 2.981 44 A HA 0.503 4.826 4.320 0.005 0.000 0.280 44 A C 0.920 178.635 177.584 0.219 0.000 1.743 44 A CA -0.538 51.571 52.037 0.121 0.000 1.430 44 A CB -0.963 17.983 19.000 -0.090 0.000 1.085 44 A HN 0.785 nan 8.150 nan 0.000 0.597 45 S N 0.558 116.352 115.700 0.157 0.000 2.652 45 S HA 0.303 4.777 4.470 0.005 0.000 0.270 45 S C 0.965 175.621 174.600 0.094 0.000 1.243 45 S CA -0.266 58.005 58.200 0.118 0.000 0.999 45 S CB 1.101 64.350 63.200 0.081 0.000 0.973 45 S HN 0.568 nan 8.310 nan 0.000 0.544 46 Q N 1.390 121.226 119.800 0.060 0.000 2.135 46 Q HA -0.065 4.278 4.340 0.005 0.000 0.204 46 Q C 2.117 178.138 176.000 0.034 0.000 0.981 46 Q CA 2.230 58.057 55.803 0.041 0.000 0.856 46 Q CB -1.047 27.701 28.738 0.016 0.000 0.902 46 Q HN 0.944 nan 8.270 nan 0.000 0.425 47 A N 0.176 123.012 122.820 0.027 0.000 1.933 47 A HA -0.139 4.184 4.320 0.005 0.000 0.218 47 A C 2.072 179.668 177.584 0.019 0.000 1.175 47 A CA 1.301 53.347 52.037 0.015 0.000 0.628 47 A CB -0.722 18.279 19.000 0.003 0.000 0.814 47 A HN 0.507 nan 8.150 nan 0.000 0.444 48 L N -1.025 120.219 121.223 0.035 0.000 2.109 48 L HA -0.102 4.241 4.340 0.005 0.000 0.207 48 L C 2.296 179.189 176.870 0.038 0.000 1.086 48 L CA 1.062 55.922 54.840 0.033 0.000 0.760 48 L CB -0.356 41.738 42.059 0.058 0.000 0.910 48 L HN 0.296 nan 8.230 nan 0.000 0.437 49 L N 0.086 121.340 121.223 0.052 0.000 2.017 49 L HA -0.252 4.091 4.340 0.005 0.000 0.208 49 L C 2.240 179.131 176.870 0.035 0.000 1.073 49 L CA 1.721 56.592 54.840 0.052 0.000 0.745 49 L CB -1.098 41.001 42.059 0.067 0.000 0.894 49 L HN 0.267 nan 8.230 nan 0.000 0.432 50 D N -0.889 119.527 120.400 0.027 0.000 2.219 50 D HA -0.141 4.502 4.640 0.005 0.000 0.205 50 D C 2.099 178.407 176.300 0.013 0.000 0.970 50 D CA 0.566 54.577 54.000 0.018 0.000 0.851 50 D CB 0.122 40.929 40.800 0.012 0.000 0.943 50 D HN 0.331 nan 8.370 nan 0.000 0.488 51 E N 0.814 121.021 120.200 0.011 0.000 2.072 51 E HA -0.043 4.310 4.350 0.005 0.000 0.190 51 E C 2.134 178.741 176.600 0.012 0.000 0.982 51 E CA 0.614 57.017 56.400 0.004 0.000 0.803 51 E CB -0.198 29.497 29.700 -0.009 0.000 0.755 51 E HN 0.182 nan 8.360 nan 0.000 0.453 52 A N 1.114 123.947 122.820 0.022 0.000 1.883 52 A HA -0.180 4.143 4.320 0.005 0.000 0.217 52 A C 2.621 180.222 177.584 0.028 0.000 1.186 52 A CA 1.828 53.884 52.037 0.032 0.000 0.624 52 A CB -0.864 18.163 19.000 0.045 0.000 0.822 52 A HN 0.137 nan 8.150 nan 0.000 0.444 53 V N 0.023 119.953 119.914 0.026 0.000 2.255 53 V HA -0.300 3.824 4.120 0.005 0.000 0.247 53 V C 2.657 178.761 176.094 0.017 0.000 1.051 53 V CA 2.426 64.739 62.300 0.023 0.000 1.018 53 V CB -0.857 30.979 31.823 0.021 0.000 0.641 53 V HN 0.667 nan 8.190 nan 0.000 0.445 54 R N -0.258 120.250 120.500 0.013 0.000 2.105 54 R HA -0.128 4.215 4.340 0.005 0.000 0.239 54 R C 1.972 178.279 176.300 0.010 0.000 1.135 54 R CA 1.543 57.649 56.100 0.009 0.000 0.967 54 R CB -0.220 30.083 30.300 0.005 0.000 0.861 54 R HN 0.480 nan 8.270 nan 0.000 0.442 55 L N -0.058 121.172 121.223 0.013 0.000 2.591 55 L HA 0.210 4.553 4.340 0.005 0.000 0.228 55 L C 0.877 177.758 176.870 0.018 0.000 1.133 55 L CA 0.321 55.170 54.840 0.014 0.000 0.880 55 L CB 0.274 42.342 42.059 0.014 0.000 1.033 55 L HN 0.457 nan 8.230 nan 0.000 0.450 56 G N 1.175 109.987 108.800 0.020 0.000 2.338 56 G HA2 -0.262 3.701 3.960 0.005 0.000 0.296 56 G HA3 -0.262 3.701 3.960 0.005 0.000 0.296 56 G C 0.362 175.280 174.900 0.029 0.000 1.040 56 G CA 0.231 45.345 45.100 0.023 0.000 1.004 56 G HN 0.509 nan 8.290 nan 0.000 0.509 57 A N -0.563 122.278 122.820 0.035 0.000 2.371 57 A HA 0.610 4.933 4.320 0.005 0.000 0.257 57 A C 1.131 178.747 177.584 0.053 0.000 1.089 57 A CA 0.386 52.451 52.037 0.047 0.000 0.794 57 A CB 0.511 19.543 19.000 0.053 0.000 1.029 57 A HN 0.248 nan 8.150 nan 0.000 0.488 58 D N 0.284 120.723 120.400 0.065 0.000 2.301 58 D HA 0.331 4.974 4.640 0.005 0.000 0.206 58 D C 0.605 176.967 176.300 0.103 0.000 0.979 58 D CA 1.586 55.630 54.000 0.073 0.000 0.874 58 D CB 0.369 41.214 40.800 0.074 0.000 0.968 58 D HN 0.698 nan 8.370 nan 0.000 0.510 59 A N -0.016 122.883 122.820 0.132 0.000 2.587 59 A HA 0.627 4.950 4.320 0.005 0.000 0.293 59 A C -1.319 176.371 177.584 0.176 0.000 1.087 59 A CA -0.529 51.627 52.037 0.200 0.000 0.692 59 A CB 1.907 21.130 19.000 0.372 0.000 1.291 59 A HN -0.109 nan 8.150 nan 0.000 0.407 60 V N 1.520 121.556 119.914 0.203 0.000 2.709 60 V HA 0.552 4.675 4.120 0.005 0.000 0.308 60 V C -0.771 175.466 176.094 0.239 0.000 1.062 60 V CA -0.232 62.167 62.300 0.165 0.000 0.901 60 V CB 1.666 33.550 31.823 0.102 0.000 1.003 60 V HN 0.726 nan 8.190 nan 0.000 0.425 61 I N 5.119 125.823 120.570 0.224 0.000 2.545 61 I HA 0.766 4.939 4.170 0.005 0.000 0.292 61 I C -0.545 175.711 176.117 0.232 0.000 1.040 61 I CA -0.867 60.596 61.300 0.272 0.000 1.068 61 I CB 2.122 40.282 38.000 0.267 0.000 1.251 61 I HN 0.531 nan 8.210 nan 0.000 0.424 62 V N 1.107 121.159 119.914 0.229 0.000 3.182 62 V HA 0.444 4.567 4.120 0.005 0.000 0.308 62 V C 0.134 176.389 176.094 0.269 0.000 1.240 62 V CA -0.495 61.937 62.300 0.220 0.000 1.063 62 V CB 1.886 33.799 31.823 0.151 0.000 1.076 62 V HN 0.810 nan 8.190 nan 0.000 0.446 63 H N 0.075 119.212 119.070 0.112 0.000 2.431 63 H HA 0.321 4.879 4.556 0.005 0.000 0.295 63 H C 0.530 175.897 175.328 0.066 0.000 1.038 63 H CA 1.525 57.606 56.048 0.054 0.000 1.360 63 H CB -0.048 29.649 29.762 -0.108 0.000 1.433 63 H HN 0.819 nan 8.280 nan 0.000 0.536 64 H N 0.088 119.282 119.070 0.207 0.000 2.673 64 H HA 0.440 4.999 4.556 0.005 0.000 0.293 64 H C 0.468 175.912 175.328 0.192 0.000 1.065 64 H CA -0.248 55.942 56.048 0.238 0.000 1.236 64 H CB 1.518 31.380 29.762 0.166 0.000 1.389 64 H HN 0.465 nan 8.280 nan 0.000 0.481 65 G N 1.702 110.597 108.800 0.159 0.000 3.075 65 G HA2 0.203 4.166 3.960 0.005 0.000 0.156 65 G HA3 0.203 4.166 3.960 0.005 0.000 0.156 65 G C -0.983 173.782 174.900 -0.224 0.000 1.403 65 G CA -0.111 44.811 45.100 -0.297 0.000 1.033 65 G HN 0.325 nan 8.290 nan 0.000 0.589 66 Y N -2.287 117.674 120.300 -0.564 0.000 2.730 66 Y HA 0.593 5.147 4.550 0.006 0.000 0.325 66 Y C 0.010 175.347 175.900 -0.939 0.000 1.132 66 Y CA -2.171 55.435 58.100 -0.823 0.000 1.206 66 Y CB 0.267 37.945 38.460 -1.302 0.000 1.390 66 Y HN 0.327 nan 8.280 nan 0.000 0.555 67 F N -2.524 117.364 119.950 -0.103 0.000 3.056 67 F HA -0.224 4.305 4.527 0.005 0.000 0.301 67 F C -0.793 174.842 175.800 -0.275 0.000 0.907 67 F CA -0.854 57.046 58.000 -0.166 0.000 1.113 67 F CB -2.461 36.436 39.000 -0.172 0.000 1.123 67 F HN 0.376 nan 8.300 nan 0.000 0.661 68 W N 0.958 122.366 121.300 0.180 0.000 2.190 68 W HA 0.469 5.132 4.660 0.004 0.000 0.330 68 W C 1.064 177.661 176.519 0.130 0.000 1.299 68 W CA -0.635 56.784 57.345 0.124 0.000 1.215 68 W CB 0.333 29.820 29.460 0.045 0.000 1.147 68 W HN -0.121 nan 8.180 nan 0.000 0.563 69 K N 1.651 122.270 120.400 0.364 0.000 2.511 69 K HA 0.240 4.563 4.320 0.005 0.000 0.280 69 K C 1.021 177.747 176.600 0.210 0.000 1.008 69 K CA 1.569 58.006 56.287 0.251 0.000 1.050 69 K CB 0.112 32.776 32.500 0.273 0.000 0.889 69 K HN 0.688 nan 8.250 nan 0.000 0.484 70 G N 2.046 110.934 108.800 0.148 0.000 2.179 70 G HA2 -0.324 3.639 3.960 0.005 0.000 0.260 70 G HA3 -0.324 3.639 3.960 0.005 0.000 0.260 70 G C 0.045 175.011 174.900 0.110 0.000 0.977 70 G CA 0.500 45.668 45.100 0.113 0.000 0.641 70 G HN 0.699 nan 8.290 nan 0.000 0.533 71 E N 0.943 121.232 120.200 0.149 0.000 2.349 71 E HA 0.526 4.879 4.350 0.005 0.000 0.265 71 E C 0.497 177.160 176.600 0.105 0.000 1.064 71 E CA 0.156 56.640 56.400 0.140 0.000 0.886 71 E CB 0.846 30.673 29.700 0.211 0.000 1.036 71 E HN 0.301 nan 8.360 nan 0.000 0.413 72 S N 3.424 119.170 115.700 0.078 0.000 2.531 72 S HA 0.138 4.611 4.470 0.005 0.000 0.279 72 S C -1.353 173.290 174.600 0.072 0.000 1.305 72 S CA -1.225 57.010 58.200 0.058 0.000 1.058 72 S CB 0.987 64.210 63.200 0.037 0.000 0.899 72 S HN 0.544 nan 8.310 nan 0.000 0.493 73 P HA 0.044 nan 4.420 nan 0.000 0.231 73 P C 0.327 177.658 177.300 0.053 0.000 1.168 73 P CA 0.110 63.249 63.100 0.066 0.000 0.779 73 P CB -0.147 31.569 31.700 0.027 0.000 0.844 74 V N 1.558 121.493 119.914 0.035 0.000 2.928 74 V HA -0.092 4.031 4.120 0.005 0.000 0.307 74 V C 1.147 177.255 176.094 0.023 0.000 1.105 74 V CA 0.678 62.992 62.300 0.022 0.000 1.223 74 V CB 0.042 31.873 31.823 0.013 0.000 0.930 74 V HN -0.002 nan 8.190 nan 0.000 0.499 75 I N 5.774 126.353 120.570 0.015 0.000 2.371 75 I HA 0.504 4.677 4.170 0.005 0.000 0.282 75 I C 0.249 176.361 176.117 -0.009 0.000 1.031 75 I CA -0.092 61.211 61.300 0.005 0.000 1.180 75 I CB 0.403 38.412 38.000 0.016 0.000 1.336 75 I HN 0.656 nan 8.210 nan 0.000 0.467 76 R N 2.900 123.387 120.500 -0.021 0.000 2.781 76 R HA 0.640 4.983 4.340 0.005 0.000 0.269 76 R C 0.452 176.731 176.300 -0.036 0.000 1.025 76 R CA -0.401 55.686 56.100 -0.023 0.000 0.914 76 R CB 1.583 31.874 30.300 -0.015 0.000 1.236 76 R HN 0.633 nan 8.270 nan 0.000 0.465 77 G N 1.209 109.991 108.800 -0.031 0.000 2.651 77 G HA2 -0.419 3.544 3.960 0.005 0.000 0.315 77 G HA3 -0.419 3.544 3.960 0.005 0.000 0.315 77 G C 0.825 175.695 174.900 -0.050 0.000 1.258 77 G CA 1.045 46.123 45.100 -0.036 0.000 1.002 77 G HN 0.579 nan 8.290 nan 0.000 0.551 78 M N 0.206 119.769 119.600 -0.062 0.000 2.159 78 M HA -0.011 4.472 4.480 0.005 0.000 0.263 78 M C 2.595 178.814 176.300 -0.135 0.000 1.063 78 M CA 2.184 57.433 55.300 -0.084 0.000 1.110 78 M CB -0.329 32.221 32.600 -0.083 0.000 1.374 78 M HN 0.502 nan 8.290 nan 0.000 0.411 79 K N -0.391 119.912 120.400 -0.161 0.000 2.148 79 K HA -0.119 4.204 4.320 0.005 0.000 0.204 79 K C 2.180 178.694 176.600 -0.144 0.000 1.050 79 K CA 0.809 56.955 56.287 -0.234 0.000 0.942 79 K CB -0.234 32.159 32.500 -0.178 0.000 0.724 79 K HN 0.273 nan 8.250 nan 0.000 0.446 80 R N 1.323 121.774 120.500 -0.082 0.000 2.066 80 R HA -0.088 4.256 4.340 0.005 0.000 0.232 80 R C 1.563 177.839 176.300 -0.040 0.000 1.131 80 R CA 1.365 57.438 56.100 -0.046 0.000 0.955 80 R CB -0.122 30.160 30.300 -0.030 0.000 0.851 80 R HN 0.200 nan 8.270 nan 0.000 0.432 81 N N 0.830 119.502 118.700 -0.046 0.000 2.106 81 N HA -0.120 4.623 4.740 0.005 0.000 0.188 81 N C 1.919 177.413 175.510 -0.027 0.000 1.029 81 N CA 1.171 54.204 53.050 -0.030 0.000 0.848 81 N CB -0.300 38.170 38.487 -0.029 0.000 1.007 81 N HN 0.256 nan 8.380 nan 0.000 0.423 82 R N 0.748 121.212 120.500 -0.060 0.000 2.070 82 R HA 0.027 4.370 4.340 0.005 0.000 0.232 82 R C 2.388 178.696 176.300 0.013 0.000 1.138 82 R CA 0.943 57.024 56.100 -0.031 0.000 0.936 82 R CB -0.656 29.559 30.300 -0.141 0.000 0.839 82 R HN 0.158 nan 8.270 nan 0.000 0.429 83 L N 1.081 122.289 121.223 -0.024 0.000 2.127 83 L HA -0.220 4.123 4.340 0.005 0.000 0.211 83 L C 2.678 179.571 176.870 0.039 0.000 1.089 83 L CA 1.390 56.255 54.840 0.043 0.000 0.757 83 L CB -0.401 41.679 42.059 0.035 0.000 0.899 83 L HN 0.243 nan 8.230 nan 0.000 0.434 84 K N -0.275 120.136 120.400 0.017 0.000 2.097 84 K HA -0.144 4.179 4.320 0.005 0.000 0.205 84 K C 1.961 178.575 176.600 0.024 0.000 1.050 84 K CA 1.698 57.996 56.287 0.018 0.000 0.938 84 K CB -0.014 32.491 32.500 0.007 0.000 0.718 84 K HN 0.172 nan 8.250 nan 0.000 0.442 85 T N 1.706 116.276 114.554 0.027 0.000 2.788 85 T HA -0.090 4.263 4.350 0.005 0.000 0.268 85 T C 1.770 176.493 174.700 0.039 0.000 1.044 85 T CA 1.265 63.384 62.100 0.031 0.000 1.139 85 T CB -0.079 68.809 68.868 0.033 0.000 0.867 85 T HN 0.142 nan 8.240 nan 0.000 0.454 86 L N 0.102 121.357 121.223 0.052 0.000 2.044 86 L HA 0.062 4.406 4.340 0.005 0.000 0.205 86 L C 2.431 179.323 176.870 0.037 0.000 1.075 86 L CA 1.052 55.923 54.840 0.051 0.000 0.747 86 L CB -0.500 41.600 42.059 0.069 0.000 0.903 86 L HN 0.206 nan 8.230 nan 0.000 0.435 87 L N -0.488 120.758 121.223 0.038 0.000 2.072 87 L HA -0.096 4.248 4.340 0.005 0.000 0.205 87 L C 2.801 179.684 176.870 0.021 0.000 1.079 87 L CA 0.957 55.814 54.840 0.028 0.000 0.752 87 L CB -0.752 41.325 42.059 0.030 0.000 0.906 87 L HN 0.211 nan 8.230 nan 0.000 0.436 88 A N -0.091 122.741 122.820 0.021 0.000 2.070 88 A HA -0.145 4.178 4.320 0.005 0.000 0.220 88 A C 1.764 179.358 177.584 0.017 0.000 1.159 88 A CA 1.462 53.509 52.037 0.017 0.000 0.656 88 A CB -0.379 18.630 19.000 0.015 0.000 0.800 88 A HN 0.470 nan 8.150 nan 0.000 0.453 89 N N -0.080 118.632 118.700 0.020 0.000 2.203 89 N HA 0.043 4.786 4.740 0.005 0.000 0.207 89 N C -0.825 174.698 175.510 0.022 0.000 1.130 89 N CA 0.443 53.506 53.050 0.021 0.000 0.861 89 N CB 0.368 38.870 38.487 0.024 0.000 1.005 89 N HN 0.287 nan 8.380 nan 0.000 0.507 90 D N 0.817 121.228 120.400 0.019 0.000 2.772 90 D HA -0.180 4.463 4.640 0.005 0.000 0.233 90 D C -0.133 176.180 176.300 0.021 0.000 1.143 90 D CA 0.700 54.710 54.000 0.017 0.000 0.700 90 D CB -1.599 39.212 40.800 0.017 0.000 1.076 90 D HN 0.432 nan 8.370 nan 0.000 0.430 91 I N 0.838 121.422 120.570 0.023 0.000 2.342 91 I HA 0.070 4.243 4.170 0.005 0.000 0.291 91 I C 1.023 177.143 176.117 0.005 0.000 1.010 91 I CA -0.462 60.856 61.300 0.030 0.000 1.308 91 I CB 0.723 38.747 38.000 0.039 0.000 1.400 91 I HN -0.171 nan 8.210 nan 0.000 0.488 92 N N 6.274 124.974 118.700 0.000 0.000 2.497 92 N HA 0.209 4.953 4.740 0.005 0.000 0.271 92 N C -0.800 174.634 175.510 -0.126 0.000 1.142 92 N CA -0.390 52.589 53.050 -0.119 0.000 0.965 92 N CB 1.870 40.278 38.487 -0.131 0.000 1.077 92 N HN 0.285 nan 8.380 nan 0.000 0.462 93 L N 4.043 125.134 121.223 -0.221 0.000 2.313 93 L HA 0.452 4.795 4.340 0.005 0.000 0.283 93 L C -1.544 175.163 176.870 -0.272 0.000 1.013 93 L CA -0.586 54.164 54.840 -0.151 0.000 0.816 93 L CB 0.533 42.487 42.059 -0.176 0.000 1.236 93 L HN 0.365 nan 8.230 nan 0.000 0.419 94 Y N 3.046 123.285 120.300 -0.102 0.000 2.446 94 Y HA 0.808 5.360 4.550 0.005 0.000 0.345 94 Y C 0.602 176.362 175.900 -0.233 0.000 0.984 94 Y CA -0.634 57.342 58.100 -0.208 0.000 1.058 94 Y CB 2.556 40.986 38.460 -0.049 0.000 1.220 94 Y HN 0.736 nan 8.280 nan 0.000 0.455 95 G N 1.822 110.445 108.800 -0.295 0.000 2.682 95 G HA2 0.487 4.450 3.960 0.005 0.000 0.300 95 G HA3 0.487 4.450 3.960 0.005 0.000 0.300 95 G C -2.232 172.458 174.900 -0.350 0.000 1.391 95 G CA -0.588 44.400 45.100 -0.185 0.000 0.990 95 G HN 0.486 nan 8.290 nan 0.000 0.501 96 W N 2.562 123.929 121.300 0.112 0.000 2.647 96 W HA 0.352 5.013 4.660 0.002 0.000 0.328 96 W C -0.115 176.558 176.519 0.257 0.000 1.018 96 W CA -0.590 56.838 57.345 0.139 0.000 1.245 96 W CB 1.874 31.389 29.460 0.092 0.000 1.356 96 W HN 0.803 nan 8.180 nan 0.000 0.443 97 H N 1.976 121.217 119.070 0.285 0.000 2.875 97 H HA 0.123 4.683 4.556 0.006 0.000 0.305 97 H C 1.821 177.385 175.328 0.392 0.000 1.379 97 H CA 0.346 56.542 56.048 0.247 0.000 2.034 97 H CB 0.209 30.139 29.762 0.280 0.000 1.566 97 H HN 0.298 nan 8.280 nan 0.000 0.607 98 L N 0.422 121.605 121.223 -0.068 0.000 2.081 98 L HA -0.135 4.208 4.340 0.005 0.000 0.212 98 L C -0.697 176.229 176.870 0.094 0.000 1.080 98 L CA 1.077 55.892 54.840 -0.041 0.000 0.754 98 L CB -1.514 40.525 42.059 -0.033 0.000 0.893 98 L HN 0.394 nan 8.230 nan 0.000 0.433 99 P HA -0.164 nan 4.420 nan 0.000 0.218 99 P C 1.662 179.018 177.300 0.093 0.000 1.149 99 P CA 1.006 64.186 63.100 0.133 0.000 0.817 99 P CB 0.096 31.918 31.700 0.203 0.000 0.785 100 L N -1.143 120.176 121.223 0.161 0.000 2.554 100 L HA 0.047 4.390 4.340 0.005 0.000 0.226 100 L C 1.345 178.212 176.870 -0.005 0.000 1.137 100 L CA 1.659 56.535 54.840 0.059 0.000 0.863 100 L CB -0.896 41.249 42.059 0.144 0.000 0.985 100 L HN -0.165 nan 8.230 nan 0.000 0.451 101 D N -0.524 119.914 120.400 0.063 0.000 2.183 101 D HA 0.075 4.719 4.640 0.005 0.000 0.205 101 D C 1.892 178.200 176.300 0.013 0.000 0.962 101 D CA 1.228 55.240 54.000 0.020 0.000 0.849 101 D CB 0.490 41.341 40.800 0.085 0.000 0.978 101 D HN 0.430 nan 8.370 nan 0.000 0.488 102 A N -0.237 122.595 122.820 0.021 0.000 2.115 102 A HA -0.038 4.285 4.320 0.005 0.000 0.211 102 A C 1.011 178.584 177.584 -0.018 0.000 1.169 102 A CA -0.099 51.934 52.037 -0.007 0.000 0.787 102 A CB -0.419 18.568 19.000 -0.021 0.000 0.858 102 A HN 0.228 nan 8.150 nan 0.000 0.474 103 H N 0.955 119.971 119.070 -0.090 0.000 3.195 103 H HA -0.031 4.528 4.556 0.005 0.000 0.302 103 H C -1.702 173.564 175.328 -0.104 0.000 0.950 103 H CA -0.350 55.625 56.048 -0.121 0.000 1.398 103 H CB 0.852 30.506 29.762 -0.180 0.000 1.377 103 H HN 0.054 nan 8.280 nan 0.000 0.572 104 P HA -0.112 nan 4.420 nan 0.000 0.221 104 P C 1.082 178.263 177.300 -0.199 0.000 1.145 104 P CA 1.234 64.149 63.100 -0.307 0.000 0.795 104 P CB 0.258 31.773 31.700 -0.308 0.000 0.775 105 E N -1.007 119.081 120.200 -0.186 0.000 2.134 105 E HA 0.002 4.355 4.350 0.005 0.000 0.194 105 E C 1.092 177.719 176.600 0.046 0.000 0.937 105 E CA 0.432 56.830 56.400 -0.005 0.000 0.874 105 E CB -0.004 29.731 29.700 0.058 0.000 0.853 105 E HN -0.043 nan 8.360 nan 0.000 0.471 106 L N 1.160 122.471 121.223 0.147 0.000 2.607 106 L HA 0.323 4.666 4.340 0.005 0.000 0.228 106 L C 1.169 178.005 176.870 -0.057 0.000 1.123 106 L CA 0.403 55.223 54.840 -0.034 0.000 0.890 106 L CB -0.444 41.482 42.059 -0.222 0.000 1.103 106 L HN 0.027 nan 8.230 nan 0.000 0.468 107 G N -0.236 108.566 108.800 0.003 0.000 2.539 107 G HA2 0.130 4.093 3.960 0.005 0.000 0.258 107 G HA3 0.130 4.093 3.960 0.005 0.000 0.258 107 G C 0.885 175.749 174.900 -0.061 0.000 1.202 107 G CA -0.394 44.688 45.100 -0.030 0.000 0.851 107 G HN 0.142 nan 8.290 nan 0.000 0.556 108 N N 0.759 119.398 118.700 -0.100 0.000 2.149 108 N HA -0.145 4.598 4.740 0.005 0.000 0.188 108 N C 1.782 177.288 175.510 -0.007 0.000 1.019 108 N CA 1.008 53.997 53.050 -0.101 0.000 0.857 108 N CB -0.030 38.370 38.487 -0.145 0.000 0.997 108 N HN 0.428 nan 8.380 nan 0.000 0.426 109 N N 1.036 119.779 118.700 0.071 0.000 2.171 109 N HA 0.003 4.746 4.740 0.005 0.000 0.184 109 N C 1.685 177.360 175.510 0.275 0.000 1.021 109 N CA 0.996 54.207 53.050 0.269 0.000 0.854 109 N CB -0.333 38.293 38.487 0.232 0.000 0.994 109 N HN 0.223 nan 8.380 nan 0.000 0.426 110 A N 0.973 123.863 122.820 0.116 0.000 1.929 110 A HA -0.081 4.242 4.320 0.005 0.000 0.216 110 A C 2.044 179.605 177.584 -0.039 0.000 1.176 110 A CA 0.957 53.030 52.037 0.059 0.000 0.628 110 A CB -0.239 18.763 19.000 0.003 0.000 0.816 110 A HN 0.181 nan 8.150 nan 0.000 0.444 111 Q N -0.452 119.308 119.800 -0.066 0.000 2.172 111 Q HA -0.026 4.317 4.340 0.005 0.000 0.200 111 Q C 2.123 178.025 176.000 -0.164 0.000 0.964 111 Q CA 0.706 56.441 55.803 -0.113 0.000 0.855 111 Q CB -0.408 28.256 28.738 -0.124 0.000 0.918 111 Q HN 0.682 nan 8.270 nan 0.000 0.444 112 L N 0.335 121.449 121.223 -0.181 0.000 1.994 112 L HA -0.173 4.170 4.340 0.005 0.000 0.208 112 L C 2.257 178.872 176.870 -0.425 0.000 1.071 112 L CA 1.445 56.114 54.840 -0.285 0.000 0.745 112 L CB -0.570 41.303 42.059 -0.311 0.000 0.892 112 L HN 0.152 nan 8.230 nan 0.000 0.431 113 A N -0.169 122.316 122.820 -0.559 0.000 1.917 113 A HA -0.270 4.053 4.320 0.005 0.000 0.219 113 A C 2.423 179.802 177.584 -0.343 0.000 1.182 113 A CA 2.045 53.679 52.037 -0.672 0.000 0.633 113 A CB -0.800 17.842 19.000 -0.597 0.000 0.819 113 A HN 0.582 nan 8.150 nan 0.000 0.448 114 A N -0.671 122.016 122.820 -0.222 0.000 1.877 114 A HA -0.040 4.283 4.320 0.005 0.000 0.216 114 A C 2.141 179.643 177.584 -0.136 0.000 1.186 114 A CA 1.730 53.681 52.037 -0.143 0.000 0.620 114 A CB -0.699 18.235 19.000 -0.110 0.000 0.822 114 A HN 0.714 nan 8.150 nan 0.000 0.443 115 L N -0.381 120.736 121.223 -0.177 0.000 2.042 115 L HA -0.091 4.252 4.340 0.005 0.000 0.210 115 L C 1.843 178.590 176.870 -0.204 0.000 1.076 115 L CA 1.779 56.502 54.840 -0.195 0.000 0.749 115 L CB -0.271 41.651 42.059 -0.227 0.000 0.893 115 L HN 0.407 nan 8.230 nan 0.000 0.432 116 L N -0.781 120.328 121.223 -0.191 0.000 2.628 116 L HA 0.324 4.668 4.340 0.005 0.000 0.229 116 L C 1.146 178.162 176.870 0.243 0.000 1.137 116 L CA 0.321 55.139 54.840 -0.036 0.000 0.909 116 L CB -0.636 41.331 42.059 -0.153 0.000 1.137 116 L HN 0.451 nan 8.230 nan 0.000 0.470 117 G N 1.688 110.537 108.800 0.081 0.000 2.256 117 G HA2 -0.272 3.691 3.960 0.005 0.000 0.272 117 G HA3 -0.272 3.691 3.960 0.005 0.000 0.272 117 G C -0.204 174.667 174.900 -0.048 0.000 1.076 117 G CA -0.087 45.047 45.100 0.056 0.000 0.882 117 G HN 0.311 nan 8.290 nan 0.000 0.497 118 I N 0.611 121.098 120.570 -0.138 0.000 2.404 118 I HA 0.342 4.515 4.170 0.005 0.000 0.293 118 I C 0.537 176.587 176.117 -0.112 0.000 0.992 118 I CA -0.677 60.528 61.300 -0.159 0.000 1.149 118 I CB 1.983 39.761 38.000 -0.370 0.000 1.315 118 I HN 0.044 nan 8.210 nan 0.000 0.446 119 T N 5.788 120.317 114.554 -0.041 0.000 2.723 119 T HA 0.244 4.598 4.350 0.005 0.000 0.297 119 T C 0.215 174.910 174.700 -0.009 0.000 0.925 119 T CA -0.393 61.687 62.100 -0.033 0.000 1.030 119 T CB 0.475 69.326 68.868 -0.028 0.000 0.905 119 T HN 0.178 nan 8.240 nan 0.000 0.502 120 V N 5.456 125.375 119.914 0.009 0.000 2.740 120 V HA 0.139 4.262 4.120 0.005 0.000 0.303 120 V C 0.990 176.951 176.094 -0.222 0.000 1.054 120 V CA 0.531 62.843 62.300 0.020 0.000 1.106 120 V CB 0.742 32.596 31.823 0.052 0.000 0.957 120 V HN 0.973 nan 8.190 nan 0.000 0.486 121 M N 2.176 121.447 119.600 -0.549 0.000 2.163 121 M HA 0.395 4.879 4.480 0.005 0.000 0.356 121 M C 0.581 176.387 176.300 -0.823 0.000 0.863 121 M CA 0.496 55.369 55.300 -0.712 0.000 1.113 121 M CB 1.489 33.520 32.600 -0.949 0.000 2.038 121 M HN 0.828 nan 8.290 nan 0.000 0.691 122 G N 0.796 108.955 108.800 -1.069 0.000 2.427 122 G HA2 0.446 4.410 3.960 0.005 0.000 0.306 122 G HA3 0.446 4.410 3.960 0.005 0.000 0.306 122 G C -2.106 172.491 174.900 -0.504 0.000 1.280 122 G CA -0.493 44.244 45.100 -0.605 0.000 0.837 122 G HN 0.115 nan 8.290 nan 0.000 0.482 123 E N -0.766 119.352 120.200 -0.138 0.000 2.290 123 E HA 0.499 4.852 4.350 0.005 0.000 0.274 123 E C 0.070 176.596 176.600 -0.123 0.000 0.889 123 E CA -0.848 55.450 56.400 -0.169 0.000 0.760 123 E CB 1.952 31.546 29.700 -0.176 0.000 1.206 123 E HN 0.330 nan 8.360 nan 0.000 0.419 124 I N 1.881 122.294 120.570 -0.262 0.000 2.339 124 I HA 0.076 4.249 4.170 0.005 0.000 0.245 124 I C 0.671 176.669 176.117 -0.199 0.000 1.096 124 I CA 0.781 61.850 61.300 -0.386 0.000 1.408 124 I CB 0.133 37.848 38.000 -0.476 0.000 1.092 124 I HN 0.545 nan 8.210 nan 0.000 0.423 125 E N -0.793 119.271 120.200 -0.227 0.000 2.408 125 E HA 0.221 4.574 4.350 0.005 0.000 0.275 125 E C -2.011 174.456 176.600 -0.220 0.000 0.935 125 E CA -1.728 54.563 56.400 -0.181 0.000 0.775 125 E CB 2.438 32.017 29.700 -0.202 0.000 1.277 125 E HN -0.270 nan 8.360 nan 0.000 0.455 126 P HA -0.210 nan 4.420 nan 0.000 0.220 126 P C 0.629 177.823 177.300 -0.178 0.000 1.155 126 P CA 1.582 64.605 63.100 -0.128 0.000 0.880 126 P CB 0.196 31.862 31.700 -0.057 0.000 0.790 127 L N -2.100 118.961 121.223 -0.270 0.000 2.667 127 L HA 0.162 4.505 4.340 0.005 0.000 0.232 127 L C 0.587 177.207 176.870 -0.417 0.000 1.138 127 L CA -0.249 54.431 54.840 -0.266 0.000 0.921 127 L CB 0.687 42.656 42.059 -0.151 0.000 1.180 127 L HN -0.172 nan 8.230 nan 0.000 0.487 128 V N -0.267 119.345 119.914 -0.503 0.000 2.327 128 V HA 0.524 4.648 4.120 0.005 0.000 0.272 128 V C -2.674 173.117 176.094 -0.505 0.000 1.019 128 V CA -2.036 59.957 62.300 -0.511 0.000 0.814 128 V CB 1.352 32.847 31.823 -0.545 0.000 1.040 128 V HN -0.087 nan 8.190 nan 0.000 0.440 129 P HA 0.329 nan 4.420 nan 0.000 0.274 129 P C -0.795 175.941 177.300 -0.940 0.000 1.246 129 P CA -0.072 62.523 63.100 -0.841 0.000 0.795 129 P CB 0.454 31.526 31.700 -1.048 0.000 1.006 130 W N -0.162 120.705 121.300 -0.721 0.000 3.031 130 W HA 0.798 5.460 4.660 0.003 0.000 0.337 130 W C -0.952 175.549 176.519 -0.031 0.000 1.187 130 W CA -0.898 56.208 57.345 -0.398 0.000 1.166 130 W CB 1.424 30.699 29.460 -0.309 0.000 1.437 130 W HN 0.723 nan 8.180 nan 0.000 0.551 131 G N 0.796 109.852 108.800 0.427 0.000 2.490 131 G HA2 0.444 4.407 3.960 0.005 0.000 0.308 131 G HA3 0.444 4.407 3.960 0.005 0.000 0.308 131 G C -2.135 173.014 174.900 0.415 0.000 1.286 131 G CA -0.912 44.300 45.100 0.188 0.000 0.825 131 G HN 0.484 nan 8.290 nan 0.000 0.479 132 E N -0.054 120.285 120.200 0.233 0.000 2.234 132 E HA 0.443 4.796 4.350 0.005 0.000 0.266 132 E C -0.328 176.326 176.600 0.090 0.000 0.877 132 E CA -0.718 55.801 56.400 0.199 0.000 0.758 132 E CB 2.696 32.500 29.700 0.174 0.000 1.170 132 E HN 0.380 nan 8.360 nan 0.000 0.415 133 L N 2.075 123.334 121.223 0.059 0.000 2.543 133 L HA -0.078 4.265 4.340 0.005 0.000 0.285 133 L C 1.775 178.619 176.870 -0.044 0.000 1.236 133 L CA 0.565 55.389 54.840 -0.027 0.000 0.871 133 L CB 0.145 42.166 42.059 -0.063 0.000 1.121 133 L HN 0.820 nan 8.230 nan 0.000 0.501 134 T N -0.385 114.123 114.554 -0.076 0.000 3.055 134 T HA -0.013 4.340 4.350 0.005 0.000 0.265 134 T C 0.606 175.246 174.700 -0.101 0.000 1.111 134 T CA 0.457 62.515 62.100 -0.071 0.000 1.118 134 T CB 0.103 68.929 68.868 -0.069 0.000 0.909 134 T HN 0.521 nan 8.240 nan 0.000 0.501 135 M N 1.987 121.491 119.600 -0.159 0.000 2.031 135 M HA 0.418 4.901 4.480 0.005 0.000 0.273 135 M C -3.107 173.077 176.300 -0.193 0.000 0.904 135 M CA -2.297 52.892 55.300 -0.184 0.000 0.963 135 M CB 1.734 34.175 32.600 -0.265 0.000 1.707 135 M HN -0.183 nan 8.290 nan 0.000 0.427 136 P HA 0.127 nan 4.420 nan 0.000 0.265 136 P C -1.223 176.000 177.300 -0.129 0.000 1.193 136 P CA -0.196 62.846 63.100 -0.096 0.000 0.765 136 P CB 0.567 32.245 31.700 -0.036 0.000 0.823 137 V N 0.641 120.471 119.914 -0.140 0.000 3.114 137 V HA 0.666 4.789 4.120 0.005 0.000 0.308 137 V C -2.866 173.152 176.094 -0.126 0.000 1.168 137 V CA -3.200 59.010 62.300 -0.151 0.000 1.015 137 V CB 1.718 33.405 31.823 -0.227 0.000 1.050 137 V HN 0.200 nan 8.190 nan 0.000 0.433 138 P HA 0.202 nan 4.420 nan 0.000 0.269 138 P C 1.191 178.365 177.300 -0.210 0.000 1.215 138 P CA 0.845 63.894 63.100 -0.086 0.000 0.780 138 P CB 0.841 32.520 31.700 -0.034 0.000 0.898 139 G N 1.779 110.387 108.800 -0.320 0.000 2.545 139 G HA2 -0.298 3.666 3.960 0.005 0.000 0.222 139 G HA3 -0.298 3.666 3.960 0.005 0.000 0.222 139 G C 1.250 175.680 174.900 -0.783 0.000 1.126 139 G CA 0.749 45.504 45.100 -0.575 0.000 0.754 139 G HN 0.494 nan 8.290 nan 0.000 0.583 140 L N 0.598 121.445 121.223 -0.626 0.000 2.027 140 L HA 0.081 4.424 4.340 0.005 0.000 0.206 140 L C 2.598 179.196 176.870 -0.454 0.000 1.074 140 L CA 2.276 56.654 54.840 -0.769 0.000 0.745 140 L CB -0.875 41.072 42.059 -0.188 0.000 0.898 140 L HN 0.253 nan 8.230 nan 0.000 0.433 141 E N -0.470 119.566 120.200 -0.274 0.000 2.085 141 E HA -0.244 4.109 4.350 0.005 0.000 0.194 141 E C 2.033 178.518 176.600 -0.192 0.000 0.994 141 E CA 1.620 57.908 56.400 -0.187 0.000 0.801 141 E CB -0.537 29.068 29.700 -0.158 0.000 0.743 141 E HN 0.421 nan 8.360 nan 0.000 0.453 142 L N 0.380 121.438 121.223 -0.276 0.000 2.083 142 L HA -0.074 4.270 4.340 0.005 0.000 0.209 142 L C 1.997 178.665 176.870 -0.337 0.000 1.083 142 L CA 2.024 56.697 54.840 -0.279 0.000 0.752 142 L CB -0.861 40.978 42.059 -0.367 0.000 0.899 142 L HN 0.108 nan 8.230 nan 0.000 0.433 143 A N -1.269 121.325 122.820 -0.377 0.000 1.877 143 A HA -0.183 4.140 4.320 0.005 0.000 0.216 143 A C 2.350 179.860 177.584 -0.124 0.000 1.186 143 A CA 1.986 53.898 52.037 -0.208 0.000 0.620 143 A CB -0.970 17.898 19.000 -0.220 0.000 0.822 143 A HN 0.542 nan 8.150 nan 0.000 0.443 144 S N -1.458 114.179 115.700 -0.105 0.000 2.399 144 S HA -0.171 4.302 4.470 0.005 0.000 0.231 144 S C 1.605 176.216 174.600 0.017 0.000 1.022 144 S CA 0.945 59.127 58.200 -0.030 0.000 0.983 144 S CB -0.498 62.692 63.200 -0.017 0.000 0.803 144 S HN 0.776 nan 8.310 nan 0.000 0.480 145 W N 2.277 123.461 121.300 -0.193 0.000 2.378 145 W HA -0.108 4.555 4.660 0.005 0.000 0.313 145 W C 1.694 178.098 176.519 -0.192 0.000 1.197 145 W CA 0.938 58.171 57.345 -0.187 0.000 1.304 145 W CB -0.384 28.945 29.460 -0.218 0.000 1.148 145 W HN 0.233 nan 8.180 nan 0.000 0.494 146 I N 0.964 121.401 120.570 -0.222 0.000 2.127 146 I HA -0.380 3.793 4.170 0.005 0.000 0.241 146 I C 2.536 178.491 176.117 -0.270 0.000 1.075 146 I CA 2.194 63.294 61.300 -0.334 0.000 1.334 146 I CB -0.926 36.895 38.000 -0.298 0.000 1.040 146 I HN 0.078 nan 8.210 nan 0.000 0.405 147 E N 1.238 121.342 120.200 -0.161 0.000 2.118 147 E HA -0.268 4.085 4.350 0.005 0.000 0.195 147 E C 2.178 178.694 176.600 -0.139 0.000 0.992 147 E CA 1.455 57.790 56.400 -0.109 0.000 0.804 147 E CB -0.020 29.651 29.700 -0.048 0.000 0.741 147 E HN 0.515 nan 8.360 nan 0.000 0.458 148 A N 1.060 123.772 122.820 -0.181 0.000 1.897 148 A HA -0.099 4.224 4.320 0.005 0.000 0.215 148 A C 2.104 179.509 177.584 -0.298 0.000 1.181 148 A CA 0.977 52.898 52.037 -0.194 0.000 0.620 148 A CB -0.247 18.653 19.000 -0.166 0.000 0.821 148 A HN 0.108 nan 8.150 nan 0.000 0.443 149 R N -0.375 119.834 120.500 -0.485 0.000 2.148 149 R HA 0.131 4.474 4.340 0.005 0.000 0.223 149 R C 1.506 177.625 176.300 -0.302 0.000 1.088 149 R CA 0.814 56.613 56.100 -0.501 0.000 0.985 149 R CB -0.753 29.095 30.300 -0.754 0.000 0.880 149 R HN 0.557 nan 8.270 nan 0.000 0.451 150 L N -1.153 119.931 121.223 -0.232 0.000 2.609 150 L HA 0.270 4.613 4.340 0.005 0.000 0.230 150 L C 0.728 177.553 176.870 -0.076 0.000 1.087 150 L CA 0.397 55.155 54.840 -0.137 0.000 0.874 150 L CB 0.249 42.237 42.059 -0.117 0.000 1.114 150 L HN 0.333 nan 8.230 nan 0.000 0.488 151 G N 1.619 110.365 108.800 -0.089 0.000 2.198 151 G HA2 -0.284 3.680 3.960 0.005 0.000 0.257 151 G HA3 -0.284 3.680 3.960 0.005 0.000 0.257 151 G C 0.100 174.987 174.900 -0.021 0.000 1.042 151 G CA 0.252 45.323 45.100 -0.048 0.000 0.791 151 G HN 0.350 nan 8.290 nan 0.000 0.502 152 R N -0.574 119.909 120.500 -0.027 0.000 2.563 152 R HA 0.367 4.710 4.340 0.005 0.000 0.262 152 R C -0.380 175.920 176.300 -0.000 0.000 1.128 152 R CA -0.855 55.246 56.100 0.001 0.000 0.969 152 R CB 0.919 31.233 30.300 0.024 0.000 1.251 152 R HN 0.186 nan 8.270 nan 0.000 0.442 153 K N 5.620 126.031 120.400 0.019 0.000 2.412 153 K HA 0.200 4.524 4.320 0.005 0.000 0.284 153 K C -2.006 174.629 176.600 0.058 0.000 1.046 153 K CA -0.970 55.339 56.287 0.037 0.000 0.999 153 K CB 0.702 33.231 32.500 0.048 0.000 0.941 153 K HN 0.329 nan 8.250 nan 0.000 0.474 154 P HA 0.099 nan 4.420 nan 0.000 0.281 154 P C -1.107 176.281 177.300 0.146 0.000 1.264 154 P CA -0.797 62.365 63.100 0.103 0.000 0.824 154 P CB 0.921 32.701 31.700 0.134 0.000 1.092 155 L N 2.665 123.959 121.223 0.118 0.000 2.313 155 L HA 0.478 4.821 4.340 0.005 0.000 0.282 155 L C -0.958 175.990 176.870 0.130 0.000 1.092 155 L CA -0.170 54.745 54.840 0.125 0.000 0.831 155 L CB -0.061 42.069 42.059 0.118 0.000 1.159 155 L HN 0.429 nan 8.230 nan 0.000 0.442 156 W N 6.906 128.171 121.300 -0.058 0.000 2.587 156 W HA 0.544 5.207 4.660 0.005 0.000 0.324 156 W C -1.588 174.855 176.519 -0.126 0.000 1.040 156 W CA -1.414 55.804 57.345 -0.212 0.000 1.222 156 W CB 1.424 30.807 29.460 -0.128 0.000 1.381 156 W HN 0.749 nan 8.180 nan 0.000 0.483 157 C N 6.325 125.377 119.300 -0.413 0.000 2.335 157 C HA 0.706 5.169 4.460 0.005 0.000 0.318 157 C C 0.835 175.500 174.990 -0.541 0.000 1.150 157 C CA 0.064 58.811 59.018 -0.452 0.000 1.466 157 C CB -0.476 27.240 27.740 -0.040 0.000 2.024 157 C HN 0.972 nan 8.230 nan 0.000 0.429 158 G N 3.398 111.670 108.800 -0.881 0.000 3.969 158 G HA2 0.145 4.109 3.960 0.005 0.000 0.291 158 G HA3 0.145 4.109 3.960 0.005 0.000 0.291 158 G C 0.515 175.213 174.900 -0.337 0.000 1.016 158 G CA -0.005 44.866 45.100 -0.382 0.000 0.819 158 G HN 0.685 nan 8.290 nan 0.000 0.493 159 D N 0.973 121.179 120.400 -0.323 0.000 2.191 159 D HA -0.175 4.469 4.640 0.005 0.000 0.190 159 D C 2.440 178.659 176.300 -0.135 0.000 1.007 159 D CA 2.210 56.093 54.000 -0.196 0.000 0.865 159 D CB 0.072 40.785 40.800 -0.144 0.000 0.929 159 D HN 0.447 nan 8.370 nan 0.000 0.447 160 T N -3.230 111.233 114.554 -0.153 0.000 3.182 160 T HA 0.443 4.796 4.350 0.005 0.000 0.277 160 T C 0.746 175.356 174.700 -0.150 0.000 1.013 160 T CA -0.296 61.737 62.100 -0.111 0.000 0.900 160 T CB 0.305 69.133 68.868 -0.066 0.000 1.098 160 T HN 0.126 nan 8.240 nan 0.000 0.543 161 G N 2.478 111.066 108.800 -0.352 0.000 2.507 161 G HA2 0.566 4.530 3.960 0.005 0.000 0.271 161 G HA3 0.566 4.530 3.960 0.005 0.000 0.271 161 G C -2.579 172.290 174.900 -0.052 0.000 1.189 161 G CA -1.457 43.357 45.100 -0.477 0.000 0.859 161 G HN 0.173 nan 8.290 nan 0.000 0.542 162 P HA 0.015 nan 4.420 nan 0.000 0.269 162 P C 0.813 178.302 177.300 0.315 0.000 1.205 162 P CA 0.044 63.274 63.100 0.217 0.000 0.780 162 P CB 0.806 32.630 31.700 0.207 0.000 0.858 163 E N -0.418 119.898 120.200 0.193 0.000 2.110 163 E HA -0.071 4.282 4.350 0.005 0.000 0.193 163 E C 0.526 177.209 176.600 0.139 0.000 0.988 163 E CA 0.939 57.438 56.400 0.165 0.000 0.804 163 E CB 0.114 29.876 29.700 0.103 0.000 0.745 163 E HN 0.153 nan 8.360 nan 0.000 0.458 164 V N 0.742 120.728 119.914 0.119 0.000 2.638 164 V HA 0.268 4.391 4.120 0.005 0.000 0.306 164 V C -0.932 175.216 176.094 0.090 0.000 1.052 164 V CA -0.797 61.542 62.300 0.065 0.000 0.885 164 V CB 2.001 33.846 31.823 0.037 0.000 0.999 164 V HN -0.207 nan 8.190 nan 0.000 0.424 165 V N 6.870 126.812 119.914 0.048 0.000 2.406 165 V HA 0.358 4.482 4.120 0.005 0.000 0.272 165 V C 0.565 176.701 176.094 0.070 0.000 1.043 165 V CA 0.607 62.962 62.300 0.092 0.000 0.915 165 V CB 1.148 33.008 31.823 0.061 0.000 0.988 165 V HN 1.089 nan 8.190 nan 0.000 0.466 166 Q N 4.522 124.391 119.800 0.114 0.000 2.631 166 Q HA 0.270 4.613 4.340 0.005 0.000 0.220 166 Q C 1.192 177.296 176.000 0.173 0.000 0.819 166 Q CA -0.316 55.551 55.803 0.106 0.000 0.914 166 Q CB 0.463 29.257 28.738 0.093 0.000 1.248 166 Q HN 0.660 nan 8.270 nan 0.000 0.629 167 R N 1.122 121.750 120.500 0.215 0.000 2.340 167 R HA 0.442 4.785 4.340 0.005 0.000 0.300 167 R C -1.474 175.032 176.300 0.342 0.000 1.069 167 R CA -0.108 56.176 56.100 0.307 0.000 0.984 167 R CB 1.034 31.493 30.300 0.266 0.000 1.003 167 R HN 0.098 nan 8.270 nan 0.000 0.459 168 V N 3.061 123.236 119.914 0.436 0.000 2.925 168 V HA 0.753 4.877 4.120 0.005 0.000 0.311 168 V C -0.650 175.797 176.094 0.588 0.000 1.104 168 V CA -0.758 61.831 62.300 0.483 0.000 0.954 168 V CB 1.879 33.957 31.823 0.424 0.000 1.022 168 V HN 0.997 nan 8.190 nan 0.000 0.427 169 A N 2.885 126.033 122.820 0.546 0.000 2.430 169 A HA 1.095 5.418 4.320 0.005 0.000 0.300 169 A C -1.510 176.328 177.584 0.424 0.000 1.124 169 A CA -0.574 51.673 52.037 0.350 0.000 0.766 169 A CB 1.884 21.096 19.000 0.353 0.000 1.328 169 A HN 1.583 nan 8.150 nan 0.000 0.424 170 W N -1.820 119.591 121.300 0.186 0.000 2.989 170 W HA 0.613 5.278 4.660 0.008 0.000 0.344 170 W C -1.604 174.935 176.519 0.034 0.000 1.233 170 W CA -1.032 56.260 57.345 -0.087 0.000 1.187 170 W CB 0.719 30.112 29.460 -0.112 0.000 1.443 170 W HN 1.156 nan 8.180 nan 0.000 0.573 171 C N 3.181 122.542 119.300 0.101 0.000 3.050 171 C HA 0.595 5.059 4.460 0.005 0.000 0.416 171 C C 0.307 175.407 174.990 0.183 0.000 0.994 171 C CA 0.339 59.446 59.018 0.149 0.000 1.222 171 C CB 0.118 28.041 27.740 0.304 0.000 1.612 171 C HN 1.042 nan 8.230 nan 0.000 0.550 172 T N 3.281 117.942 114.554 0.179 0.000 2.860 172 T HA 0.603 4.956 4.350 0.005 0.000 0.299 172 T C 1.091 175.828 174.700 0.062 0.000 1.045 172 T CA 1.246 63.411 62.100 0.110 0.000 1.071 172 T CB 1.155 70.075 68.868 0.087 0.000 0.985 172 T HN 2.693 nan 8.240 nan 0.000 0.537 173 G N 1.442 110.197 108.800 -0.075 0.000 2.514 173 G HA2 -0.022 3.941 3.960 0.005 0.000 0.265 173 G HA3 -0.022 3.941 3.960 0.005 0.000 0.265 173 G C 0.438 175.101 174.900 -0.395 0.000 1.150 173 G CA 0.034 44.811 45.100 -0.538 0.000 0.959 173 G HN 1.803 nan 8.290 nan 0.000 0.556 174 G N 0.777 109.386 108.800 -0.319 0.000 3.860 174 G HA2 0.589 4.552 3.960 0.005 0.000 0.269 174 G HA3 0.589 4.552 3.960 0.005 0.000 0.269 174 G C 0.690 175.659 174.900 0.116 0.000 1.112 174 G CA 1.006 46.093 45.100 -0.020 0.000 1.674 174 G HN 1.676 nan 8.290 nan 0.000 0.628 175 G N 0.339 109.278 108.800 0.232 0.000 3.702 175 G HA2 0.244 4.207 3.960 0.005 0.000 0.288 175 G HA3 0.244 4.207 3.960 0.005 0.000 0.288 175 G C 1.065 176.253 174.900 0.480 0.000 1.193 175 G CA -0.274 45.087 45.100 0.434 0.000 0.952 175 G HN 0.474 nan 8.290 nan 0.000 0.544 176 Q N 0.905 120.886 119.800 0.301 0.000 2.226 176 Q HA -0.122 4.222 4.340 0.005 0.000 0.204 176 Q C 2.563 178.614 176.000 0.085 0.000 0.975 176 Q CA 1.543 57.521 55.803 0.292 0.000 0.866 176 Q CB -0.370 28.434 28.738 0.110 0.000 0.915 176 Q HN 0.525 nan 8.270 nan 0.000 0.440 177 S N -0.640 115.013 115.700 -0.078 0.000 2.507 177 S HA -0.047 4.426 4.470 0.005 0.000 0.235 177 S C 1.141 175.569 174.600 -0.286 0.000 0.988 177 S CA 0.329 58.392 58.200 -0.229 0.000 0.944 177 S CB -0.329 62.678 63.200 -0.321 0.000 0.762 177 S HN 0.284 nan 8.310 nan 0.000 0.526 178 F N 1.135 121.057 119.950 -0.046 0.000 2.811 178 F HA 0.417 4.947 4.527 0.004 0.000 0.301 178 F C 1.648 177.094 175.800 -0.589 0.000 1.151 178 F CA -1.051 56.831 58.000 -0.197 0.000 1.412 178 F CB -0.546 38.424 39.000 -0.051 0.000 1.113 178 F HN 0.233 nan 8.300 nan 0.000 0.579 179 I N 0.073 120.333 120.570 -0.516 0.000 2.208 179 I HA -0.332 3.842 4.170 0.005 0.000 0.245 179 I C 1.867 177.784 176.117 -0.333 0.000 1.097 179 I CA 1.725 62.610 61.300 -0.692 0.000 1.363 179 I CB -0.044 37.758 38.000 -0.330 0.000 1.051 179 I HN -0.048 nan 8.210 nan 0.000 0.413 180 D N -0.146 120.144 120.400 -0.183 0.000 2.117 180 D HA -0.179 4.464 4.640 0.005 0.000 0.198 180 D C 2.361 178.624 176.300 -0.062 0.000 0.982 180 D CA 1.504 55.447 54.000 -0.095 0.000 0.828 180 D CB -0.276 40.486 40.800 -0.063 0.000 0.967 180 D HN 0.373 nan 8.370 nan 0.000 0.464 181 S N 0.346 116.017 115.700 -0.048 0.000 2.370 181 S HA -0.180 4.294 4.470 0.005 0.000 0.226 181 S C 2.076 176.672 174.600 -0.007 0.000 1.033 181 S CA 1.688 59.889 58.200 0.002 0.000 1.011 181 S CB -0.213 63.028 63.200 0.068 0.000 0.852 181 S HN 0.205 nan 8.310 nan 0.000 0.457 182 A N 1.595 124.356 122.820 -0.097 0.000 1.902 182 A HA 0.279 4.603 4.320 0.005 0.000 0.217 182 A C 2.571 180.195 177.584 0.066 0.000 1.181 182 A CA 1.849 53.872 52.037 -0.022 0.000 0.623 182 A CB -1.547 17.375 19.000 -0.129 0.000 0.818 182 A HN 0.906 nan 8.150 nan 0.000 0.443 183 A N 0.100 122.923 122.820 0.005 0.000 1.865 183 A HA -0.215 4.108 4.320 0.005 0.000 0.217 183 A C 2.235 179.834 177.584 0.025 0.000 1.191 183 A CA 1.746 53.801 52.037 0.030 0.000 0.623 183 A CB -0.542 18.459 19.000 0.001 0.000 0.826 183 A HN 0.556 nan 8.150 nan 0.000 0.444 184 R N -2.037 118.474 120.500 0.018 0.000 2.105 184 R HA -0.134 4.209 4.340 0.005 0.000 0.239 184 R C 1.991 178.287 176.300 -0.007 0.000 1.135 184 R CA 1.591 57.694 56.100 0.005 0.000 0.967 184 R CB -0.526 29.782 30.300 0.012 0.000 0.861 184 R HN 0.596 nan 8.270 nan 0.000 0.442 185 F N 0.668 120.563 119.950 -0.091 0.000 2.171 185 F HA -0.002 4.527 4.527 0.005 0.000 0.300 185 F C 0.864 176.564 175.800 -0.166 0.000 1.090 185 F CA 1.717 59.630 58.000 -0.146 0.000 1.293 185 F CB 0.136 39.027 39.000 -0.182 0.000 1.013 185 F HN 0.168 nan 8.300 nan 0.000 0.486 186 G N 1.058 109.825 108.800 -0.054 0.000 3.035 186 G HA2 0.214 4.178 3.960 0.005 0.000 0.674 186 G HA3 0.214 4.178 3.960 0.005 0.000 0.674 186 G C -1.130 173.787 174.900 0.029 0.000 1.159 186 G CA -0.414 44.627 45.100 -0.099 0.000 1.098 186 G HN 1.099 nan 8.290 nan 0.000 0.473 187 V N -1.108 118.884 119.914 0.130 0.000 3.159 187 V HA 0.857 4.980 4.120 0.005 0.000 0.308 187 V C 0.379 176.604 176.094 0.219 0.000 1.190 187 V CA -0.346 62.084 62.300 0.216 0.000 1.037 187 V CB 2.220 34.232 31.823 0.315 0.000 1.060 187 V HN 0.287 nan 8.190 nan 0.000 0.437 188 D N 1.186 121.740 120.400 0.257 0.000 2.301 188 D HA 0.443 5.086 4.640 0.005 0.000 0.206 188 D C 0.669 177.201 176.300 0.386 0.000 0.979 188 D CA 1.647 55.816 54.000 0.281 0.000 0.874 188 D CB 1.073 42.034 40.800 0.268 0.000 0.968 188 D HN 1.019 nan 8.370 nan 0.000 0.510 189 A N 0.124 123.192 122.820 0.413 0.000 2.515 189 A HA 0.553 4.877 4.320 0.005 0.000 0.298 189 A C -1.805 176.114 177.584 0.559 0.000 1.059 189 A CA -0.609 51.737 52.037 0.516 0.000 0.698 189 A CB 1.717 21.038 19.000 0.536 0.000 1.289 189 A HN -0.012 nan 8.150 nan 0.000 0.404 190 F N 1.739 121.959 119.950 0.450 0.000 2.507 190 F HA 0.808 5.337 4.527 0.005 0.000 0.325 190 F C -1.044 175.045 175.800 0.483 0.000 1.116 190 F CA -1.222 57.045 58.000 0.446 0.000 0.930 190 F CB 1.308 40.571 39.000 0.438 0.000 1.146 190 F HN 0.438 nan 8.300 nan 0.000 0.447 191 I N 4.925 125.290 120.570 -0.341 0.000 2.509 191 I HA 0.581 4.754 4.170 0.005 0.000 0.293 191 I C -0.120 175.712 176.117 -0.475 0.000 1.020 191 I CA -0.293 60.859 61.300 -0.248 0.000 1.088 191 I CB 2.307 40.268 38.000 -0.064 0.000 1.267 191 I HN 0.693 nan 8.210 nan 0.000 0.430 192 T N 1.991 116.421 114.554 -0.207 0.000 2.645 192 T HA 0.488 4.841 4.350 0.005 0.000 0.300 192 T C 0.637 175.364 174.700 0.045 0.000 1.210 192 T CA 0.147 62.223 62.100 -0.039 0.000 1.034 192 T CB 1.238 70.180 68.868 0.123 0.000 1.537 192 T HN 0.661 nan 8.240 nan 0.000 0.492 193 G N -0.126 108.714 108.800 0.067 0.000 2.471 193 G HA2 0.267 4.230 3.960 0.005 0.000 0.211 193 G HA3 0.267 4.230 3.960 0.005 0.000 0.211 193 G C 0.291 175.272 174.900 0.134 0.000 1.194 193 G CA 0.261 45.401 45.100 0.066 0.000 0.816 193 G HN 0.706 nan 8.290 nan 0.000 0.545 194 E N -1.114 119.176 120.200 0.151 0.000 2.302 194 E HA 0.572 4.926 4.350 0.005 0.000 0.255 194 E C -1.304 175.454 176.600 0.262 0.000 1.099 194 E CA -0.709 55.805 56.400 0.189 0.000 0.929 194 E CB 2.619 32.418 29.700 0.164 0.000 1.203 194 E HN 0.042 nan 8.360 nan 0.000 0.459 195 V N 0.176 120.216 119.914 0.210 0.000 2.925 195 V HA 0.452 4.576 4.120 0.005 0.000 0.311 195 V C -1.233 174.906 176.094 0.074 0.000 1.104 195 V CA -0.276 62.147 62.300 0.204 0.000 0.954 195 V CB 2.257 34.255 31.823 0.292 0.000 1.022 195 V HN 0.669 nan 8.190 nan 0.000 0.427 196 S N 3.000 118.696 115.700 -0.006 0.000 2.648 196 S HA 0.420 4.893 4.470 0.005 0.000 0.305 196 S C 0.659 175.212 174.600 -0.078 0.000 1.094 196 S CA -0.394 57.785 58.200 -0.034 0.000 0.983 196 S CB 1.816 64.990 63.200 -0.045 0.000 1.101 196 S HN 0.923 nan 8.310 nan 0.000 0.514 197 E N 1.516 121.680 120.200 -0.059 0.000 2.085 197 E HA -0.204 4.149 4.350 0.005 0.000 0.194 197 E C 1.823 178.326 176.600 -0.162 0.000 0.994 197 E CA 1.510 57.860 56.400 -0.084 0.000 0.801 197 E CB -0.064 29.628 29.700 -0.014 0.000 0.743 197 E HN 0.722 nan 8.360 nan 0.000 0.453 198 Q N -0.210 119.543 119.800 -0.079 0.000 2.167 198 Q HA -0.087 4.256 4.340 0.005 0.000 0.202 198 Q C 1.986 177.882 176.000 -0.173 0.000 0.970 198 Q CA 1.633 57.413 55.803 -0.039 0.000 0.855 198 Q CB -1.019 27.716 28.738 -0.006 0.000 0.911 198 Q HN 0.120 nan 8.270 nan 0.000 0.438 199 T N 2.452 116.864 114.554 -0.237 0.000 2.699 199 T HA -0.121 4.232 4.350 0.005 0.000 0.268 199 T C 1.951 176.398 174.700 -0.421 0.000 1.036 199 T CA 1.449 63.319 62.100 -0.384 0.000 1.147 199 T CB -0.126 68.425 68.868 -0.529 0.000 0.862 199 T HN 0.193 nan 8.240 nan 0.000 0.446 200 I N 1.223 121.556 120.570 -0.395 0.000 2.286 200 I HA -0.141 4.032 4.170 0.005 0.000 0.248 200 I C 2.325 178.254 176.117 -0.314 0.000 1.115 200 I CA 1.502 62.596 61.300 -0.342 0.000 1.392 200 I CB -1.186 36.603 38.000 -0.352 0.000 1.065 200 I HN 0.383 nan 8.210 nan 0.000 0.418 201 H N -0.144 118.876 119.070 -0.084 0.000 2.470 201 H HA 0.091 4.650 4.556 0.005 0.000 0.289 201 H C 2.426 177.712 175.328 -0.071 0.000 1.033 201 H CA 0.973 56.981 56.048 -0.066 0.000 1.331 201 H CB -0.230 29.498 29.762 -0.057 0.000 1.414 201 H HN 0.219 nan 8.280 nan 0.000 0.545 202 S N 0.928 116.609 115.700 -0.032 0.000 2.356 202 S HA -0.115 4.359 4.470 0.005 0.000 0.223 202 S C 2.507 177.085 174.600 -0.037 0.000 1.032 202 S CA 0.956 59.126 58.200 -0.049 0.000 1.005 202 S CB -0.260 62.876 63.200 -0.106 0.000 0.867 202 S HN 0.548 nan 8.310 nan 0.000 0.449 203 A N 2.104 124.889 122.820 -0.059 0.000 1.851 203 A HA -0.193 4.130 4.320 0.005 0.000 0.216 203 A C 2.168 179.750 177.584 -0.004 0.000 1.195 203 A CA 1.802 53.849 52.037 0.016 0.000 0.622 203 A CB -0.606 18.438 19.000 0.073 0.000 0.831 203 A HN 0.453 nan 8.150 nan 0.000 0.444 204 R N -0.457 120.031 120.500 -0.020 0.000 2.073 204 R HA -0.103 4.241 4.340 0.005 0.000 0.234 204 R C 2.151 178.445 176.300 -0.009 0.000 1.134 204 R CA 1.652 57.738 56.100 -0.022 0.000 0.952 204 R CB -0.336 29.960 30.300 -0.006 0.000 0.850 204 R HN 0.678 nan 8.270 nan 0.000 0.433 205 E N 0.252 120.456 120.200 0.007 0.000 2.274 205 E HA -0.149 4.204 4.350 0.005 0.000 0.194 205 E C 1.407 178.006 176.600 -0.003 0.000 0.996 205 E CA 0.759 57.160 56.400 0.003 0.000 0.840 205 E CB 0.223 29.929 29.700 0.010 0.000 0.772 205 E HN 0.374 nan 8.360 nan 0.000 0.491 206 Q N -0.677 119.123 119.800 0.000 0.000 2.247 206 Q HA 0.148 4.491 4.340 0.005 0.000 0.204 206 Q C 0.253 176.259 176.000 0.010 0.000 0.872 206 Q CA 0.170 55.975 55.803 0.004 0.000 0.951 206 Q CB 1.363 30.105 28.738 0.006 0.000 1.099 206 Q HN 0.280 nan 8.270 nan 0.000 0.501 207 G N 1.819 110.618 108.800 -0.001 0.000 2.333 207 G HA2 -0.222 3.742 3.960 0.005 0.000 0.296 207 G HA3 -0.222 3.742 3.960 0.005 0.000 0.296 207 G C -0.424 174.475 174.900 -0.002 0.000 1.059 207 G CA 0.596 45.688 45.100 -0.013 0.000 1.050 207 G HN 0.268 nan 8.290 nan 0.000 0.508 208 L N -2.943 118.287 121.223 0.011 0.000 2.371 208 L HA 0.785 5.128 4.340 0.005 0.000 0.262 208 L C 0.009 176.921 176.870 0.069 0.000 1.006 208 L CA -1.863 53.026 54.840 0.080 0.000 0.818 208 L CB 1.152 43.321 42.059 0.185 0.000 1.354 208 L HN 0.170 nan 8.230 nan 0.000 0.415 209 H N 1.632 120.860 119.070 0.263 0.000 2.722 209 H HA 0.330 4.889 4.556 0.005 0.000 0.328 209 H C -1.370 174.099 175.328 0.234 0.000 1.067 209 H CA 0.338 56.545 56.048 0.264 0.000 1.447 209 H CB 1.343 31.355 29.762 0.416 0.000 1.469 209 H HN 0.654 nan 8.280 nan 0.000 0.544 210 F N 4.219 124.199 119.950 0.050 0.000 2.495 210 F HA 0.340 4.870 4.527 0.005 0.000 0.327 210 F C -1.649 174.041 175.800 -0.182 0.000 1.103 210 F CA -1.090 56.954 58.000 0.073 0.000 0.949 210 F CB 0.840 39.906 39.000 0.110 0.000 1.142 210 F HN 0.313 nan 8.300 nan 0.000 0.457 211 Y N 3.898 123.690 120.300 -0.847 0.000 2.391 211 Y HA 0.673 5.226 4.550 0.005 0.000 0.341 211 Y C -0.307 175.004 175.900 -0.982 0.000 0.965 211 Y CA -1.181 56.526 58.100 -0.656 0.000 1.067 211 Y CB 2.054 40.364 38.460 -0.250 0.000 1.199 211 Y HN 0.793 nan 8.280 nan 0.000 0.450 212 A N 1.835 124.365 122.820 -0.483 0.000 2.412 212 A HA 0.677 5.000 4.320 0.005 0.000 0.334 212 A C 0.551 178.137 177.584 0.004 0.000 1.419 212 A CA -0.187 51.780 52.037 -0.116 0.000 0.930 212 A CB -0.081 18.998 19.000 0.131 0.000 1.149 212 A HN 0.927 nan 8.150 nan 0.000 0.515 213 A N 1.929 124.754 122.820 0.008 0.000 2.307 213 A HA 0.543 4.866 4.320 0.005 0.000 0.218 213 A C 1.142 178.758 177.584 0.052 0.000 1.228 213 A CA 0.508 52.556 52.037 0.019 0.000 0.857 213 A CB -0.734 18.247 19.000 -0.033 0.000 0.897 213 A HN 2.529 nan 8.150 nan 0.000 0.495 214 G N -1.567 107.287 108.800 0.091 0.000 3.209 214 G HA2 -0.169 3.795 3.960 0.005 0.000 0.686 214 G HA3 -0.169 3.795 3.960 0.005 0.000 0.686 214 G C 0.062 175.079 174.900 0.195 0.000 1.065 214 G CA 0.197 45.382 45.100 0.142 0.000 0.812 214 G HN 0.669 nan 8.290 nan 0.000 0.573 215 H N 1.178 120.334 119.070 0.144 0.000 2.267 215 H HA -0.182 4.377 4.556 0.005 0.000 0.297 215 H C 2.264 177.719 175.328 0.212 0.000 1.080 215 H CA 2.486 58.638 56.048 0.173 0.000 1.278 215 H CB 0.131 29.983 29.762 0.150 0.000 1.365 215 H HN 0.860 nan 8.280 nan 0.000 0.489 216 H N -0.250 119.016 119.070 0.327 0.000 2.319 216 H HA -0.105 4.454 4.556 0.006 0.000 0.299 216 H C 2.183 177.628 175.328 0.196 0.000 1.092 216 H CA 1.828 58.026 56.048 0.250 0.000 1.302 216 H CB -0.368 29.487 29.762 0.154 0.000 1.373 216 H HN 0.449 nan 8.280 nan 0.000 0.497 217 A N -0.411 122.571 122.820 0.270 0.000 1.940 217 A HA -0.180 4.143 4.320 0.005 0.000 0.219 217 A C 2.446 180.052 177.584 0.037 0.000 1.176 217 A CA 2.116 54.240 52.037 0.145 0.000 0.631 217 A CB -1.060 18.014 19.000 0.123 0.000 0.814 217 A HN 0.720 nan 8.150 nan 0.000 0.446 218 T N -3.003 111.583 114.554 0.053 0.000 3.113 218 T HA 0.127 4.480 4.350 0.005 0.000 0.256 218 T C 0.945 175.639 174.700 -0.010 0.000 1.131 218 T CA 1.005 63.105 62.100 0.000 0.000 1.074 218 T CB -0.019 68.856 68.868 0.011 0.000 0.944 218 T HN 0.570 nan 8.240 nan 0.000 0.516 219 E N 0.329 120.540 120.200 0.019 0.000 2.499 219 E HA 0.255 4.608 4.350 0.005 0.000 0.199 219 E C 1.661 178.193 176.600 -0.113 0.000 1.016 219 E CA -0.317 56.071 56.400 -0.020 0.000 0.933 219 E CB 0.362 30.171 29.700 0.181 0.000 1.050 219 E HN 0.431 nan 8.360 nan 0.000 0.462 220 R N -0.145 120.268 120.500 -0.145 0.000 2.173 220 R HA 0.034 4.378 4.340 0.005 0.000 0.208 220 R C 2.256 178.376 176.300 -0.301 0.000 1.035 220 R CA 0.754 56.756 56.100 -0.163 0.000 1.004 220 R CB 0.023 30.290 30.300 -0.055 0.000 0.917 220 R HN 0.119 nan 8.270 nan 0.000 0.462 221 G N 0.520 109.181 108.800 -0.232 0.000 2.476 221 G HA2 -0.266 3.697 3.960 0.005 0.000 0.218 221 G HA3 -0.266 3.697 3.960 0.005 0.000 0.218 221 G C 1.422 176.172 174.900 -0.251 0.000 1.164 221 G CA 1.053 46.009 45.100 -0.240 0.000 0.768 221 G HN 0.444 nan 8.290 nan 0.000 0.560 222 G N 0.710 109.373 108.800 -0.229 0.000 2.394 222 G HA2 -0.087 3.877 3.960 0.005 0.000 0.214 222 G HA3 -0.087 3.877 3.960 0.005 0.000 0.214 222 G C 1.750 176.526 174.900 -0.207 0.000 1.176 222 G CA 0.908 45.883 45.100 -0.209 0.000 0.786 222 G HN 0.430 nan 8.290 nan 0.000 0.533 223 I N 0.345 120.796 120.570 -0.198 0.000 2.493 223 I HA 0.072 4.245 4.170 0.005 0.000 0.254 223 I C 2.523 178.499 176.117 -0.236 0.000 1.160 223 I CA 1.048 62.282 61.300 -0.109 0.000 1.445 223 I CB -0.165 37.865 38.000 0.050 0.000 1.086 223 I HN 0.145 nan 8.210 nan 0.000 0.433 224 R N 0.583 120.749 120.500 -0.557 0.000 2.066 224 R HA -0.084 4.259 4.340 0.005 0.000 0.232 224 R C 2.315 178.437 176.300 -0.298 0.000 1.131 224 R CA 1.438 57.107 56.100 -0.718 0.000 0.955 224 R CB -0.471 29.276 30.300 -0.923 0.000 0.851 224 R HN 0.427 nan 8.270 nan 0.000 0.432 225 A N 1.058 123.735 122.820 -0.238 0.000 1.908 225 A HA -0.182 4.141 4.320 0.005 0.000 0.218 225 A C 2.063 179.617 177.584 -0.050 0.000 1.181 225 A CA 1.463 53.424 52.037 -0.126 0.000 0.627 225 A CB -0.678 18.249 19.000 -0.122 0.000 0.818 225 A HN 0.415 nan 8.150 nan 0.000 0.445 226 L N -0.036 121.140 121.223 -0.080 0.000 2.083 226 L HA -0.103 4.240 4.340 0.005 0.000 0.209 226 L C 2.474 179.392 176.870 0.080 0.000 1.083 226 L CA 2.476 57.297 54.840 -0.031 0.000 0.752 226 L CB -0.454 41.529 42.059 -0.126 0.000 0.899 226 L HN 0.289 nan 8.230 nan 0.000 0.433 227 S N -0.512 115.208 115.700 0.034 0.000 2.382 227 S HA -0.188 4.286 4.470 0.005 0.000 0.228 227 S C 1.794 176.428 174.600 0.056 0.000 1.027 227 S CA 1.503 59.743 58.200 0.066 0.000 0.991 227 S CB -0.315 62.943 63.200 0.097 0.000 0.823 227 S HN 0.557 nan 8.310 nan 0.000 0.469 228 E N -0.180 120.044 120.200 0.041 0.000 2.072 228 E HA -0.153 4.200 4.350 0.005 0.000 0.191 228 E C 1.730 178.356 176.600 0.042 0.000 0.985 228 E CA 0.927 57.344 56.400 0.029 0.000 0.801 228 E CB -0.162 29.548 29.700 0.015 0.000 0.750 228 E HN 0.650 nan 8.360 nan 0.000 0.452 229 W N 1.552 122.799 121.300 -0.088 0.000 2.335 229 W HA -0.211 4.454 4.660 0.008 0.000 0.311 229 W C 1.713 178.179 176.519 -0.087 0.000 1.213 229 W CA 1.506 58.794 57.345 -0.095 0.000 1.274 229 W CB -0.288 29.095 29.460 -0.130 0.000 1.148 229 W HN -0.017 nan 8.180 nan 0.000 0.498 230 L N 0.596 121.824 121.223 0.008 0.000 2.017 230 L HA -0.287 4.056 4.340 0.005 0.000 0.208 230 L C 2.389 179.140 176.870 -0.198 0.000 1.073 230 L CA 1.565 56.314 54.840 -0.150 0.000 0.745 230 L CB -1.111 40.952 42.059 0.007 0.000 0.894 230 L HN 0.039 nan 8.230 nan 0.000 0.432 231 N N -0.019 118.616 118.700 -0.108 0.000 2.223 231 N HA -0.202 4.541 4.740 0.005 0.000 0.185 231 N C 1.753 177.178 175.510 -0.142 0.000 1.016 231 N CA 1.291 54.284 53.050 -0.095 0.000 0.863 231 N CB -0.053 38.407 38.487 -0.045 0.000 0.983 231 N HN 0.423 nan 8.380 nan 0.000 0.429 232 E N -0.008 120.078 120.200 -0.190 0.000 2.299 232 E HA 0.125 4.478 4.350 0.005 0.000 0.193 232 E C 0.794 177.201 176.600 -0.322 0.000 0.998 232 E CA 0.406 56.677 56.400 -0.215 0.000 0.851 232 E CB 0.228 29.816 29.700 -0.186 0.000 0.795 232 E HN 0.320 nan 8.360 nan 0.000 0.492 233 N N -0.062 118.333 118.700 -0.509 0.000 2.184 233 N HA 0.030 4.773 4.740 0.005 0.000 0.206 233 N C -0.156 175.111 175.510 -0.405 0.000 1.151 233 N CA 0.412 53.127 53.050 -0.558 0.000 0.878 233 N CB 1.322 39.199 38.487 -1.016 0.000 1.014 233 N HN 0.096 nan 8.380 nan 0.000 0.512 234 T N -3.087 111.283 114.554 -0.307 0.000 2.696 234 T HA 0.304 4.657 4.350 0.005 0.000 0.291 234 T C -0.482 174.137 174.700 -0.135 0.000 1.095 234 T CA -0.612 61.368 62.100 -0.200 0.000 1.026 234 T CB 1.907 70.668 68.868 -0.179 0.000 1.390 234 T HN -0.271 nan 8.240 nan 0.000 0.513 235 D N 0.228 120.574 120.400 -0.090 0.000 2.363 235 D HA 0.257 4.900 4.640 0.005 0.000 0.214 235 D C 0.530 176.802 176.300 -0.046 0.000 1.093 235 D CA -0.052 53.910 54.000 -0.062 0.000 0.837 235 D CB 0.103 40.876 40.800 -0.045 0.000 0.948 235 D HN 0.406 nan 8.370 nan 0.000 0.507 236 L N 1.123 122.316 121.223 -0.051 0.000 2.483 236 L HA 0.016 4.360 4.340 0.005 0.000 0.276 236 L C 0.656 177.514 176.870 -0.020 0.000 1.213 236 L CA 0.118 54.941 54.840 -0.027 0.000 0.843 236 L CB 0.360 42.403 42.059 -0.027 0.000 1.107 236 L HN -0.161 nan 8.230 nan 0.000 0.487 237 D N 2.326 122.725 120.400 -0.001 0.000 2.499 237 D HA 0.327 4.970 4.640 0.005 0.000 0.225 237 D C -0.958 175.355 176.300 0.022 0.000 1.124 237 D CA -0.356 53.648 54.000 0.007 0.000 0.938 237 D CB 0.719 41.525 40.800 0.010 0.000 1.014 237 D HN 0.076 nan 8.370 nan 0.000 0.517 238 V N 3.372 123.301 119.914 0.025 0.000 2.394 238 V HA 0.448 4.572 4.120 0.005 0.000 0.282 238 V C 0.386 176.520 176.094 0.067 0.000 1.031 238 V CA -0.573 61.756 62.300 0.050 0.000 0.881 238 V CB 1.652 33.504 31.823 0.049 0.000 0.982 238 V HN 0.529 nan 8.190 nan 0.000 0.451 239 T N 5.811 120.414 114.554 0.080 0.000 2.815 239 T HA 0.419 4.772 4.350 0.005 0.000 0.289 239 T C -0.633 174.142 174.700 0.125 0.000 1.000 239 T CA -0.210 61.941 62.100 0.085 0.000 0.958 239 T CB 0.751 69.644 68.868 0.042 0.000 0.944 239 T HN 0.457 nan 8.240 nan 0.000 0.442 240 F N 5.135 125.102 119.950 0.029 0.000 2.438 240 F HA 0.602 5.133 4.527 0.006 0.000 0.356 240 F C -0.695 175.129 175.800 0.040 0.000 1.099 240 F CA -1.421 56.600 58.000 0.035 0.000 1.185 240 F CB 0.171 39.186 39.000 0.025 0.000 1.115 240 F HN 0.442 nan 8.300 nan 0.000 0.526 241 I N 5.964 126.059 120.570 -0.791 0.000 2.382 241 I HA 0.155 4.328 4.170 0.005 0.000 0.286 241 I C -0.845 174.660 176.117 -1.020 0.000 1.002 241 I CA -0.851 60.013 61.300 -0.727 0.000 1.135 241 I CB 1.418 39.240 38.000 -0.296 0.000 1.288 241 I HN 0.473 nan 8.210 nan 0.000 0.448 242 D N 8.565 128.436 120.400 -0.880 0.000 2.393 242 D HA 0.217 4.860 4.640 0.005 0.000 0.232 242 D C -0.458 175.799 176.300 -0.072 0.000 1.192 242 D CA -0.175 53.616 54.000 -0.348 0.000 0.882 242 D CB 0.615 41.419 40.800 0.007 0.000 1.038 242 D HN 0.208 nan 8.370 nan 0.000 0.499 243 I N 5.441 126.024 120.570 0.022 0.000 2.306 243 I HA 0.246 4.419 4.170 0.005 0.000 0.288 243 I C -2.025 174.018 176.117 -0.125 0.000 1.036 243 I CA -2.174 59.111 61.300 -0.025 0.000 1.221 243 I CB 0.751 38.741 38.000 -0.016 0.000 1.385 243 I HN 0.145 nan 8.210 nan 0.000 0.472 244 P HA -0.036 nan 4.420 nan 0.000 0.261 244 P C -0.310 176.763 177.300 -0.378 0.000 1.173 244 P CA 0.469 63.404 63.100 -0.275 0.000 0.760 244 P CB 0.371 32.005 31.700 -0.111 0.000 0.783 245 N N 4.085 122.435 118.700 -0.584 0.000 2.480 245 N HA 0.262 5.005 4.740 0.005 0.000 0.289 245 N C -2.147 173.273 175.510 -0.150 0.000 1.073 245 N CA -2.400 50.459 53.050 -0.319 0.000 0.885 245 N CB 1.307 39.618 38.487 -0.294 0.000 1.421 245 N HN 0.010 nan 8.380 nan 0.000 0.503 246 P HA 0.051 nan 4.420 nan 0.000 0.222 246 P C 0.223 177.548 177.300 0.043 0.000 1.147 246 P CA 0.653 63.752 63.100 -0.003 0.000 0.790 246 P CB 0.177 31.875 31.700 -0.004 0.000 0.780 247 A N 0.000 122.847 122.820 0.046 0.000 2.254 247 A HA 0.000 4.323 4.320 0.005 0.000 0.244 247 A CA 0.000 52.090 52.037 0.088 0.000 0.836 247 A CB 0.000 19.027 19.000 0.045 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486