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 1vfl_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPAFDKPKVE LHVHLDGAIK PETILYYGKR RGIALPADTP EELQNIIGMD DATA SEQUENCE KPLTLPDFLA KFDYYMPAIA GCRDAIKRIA YEFVEMKAKD GVVYVEVRYS DATA SEQUENCE PHLLANSKVE PIPWNQAEGD LTPDEVVSLV NQGLQEGERD FGVKVRSILC DATA SEQUENCE CMRHQPSWSS EVVELCKKYR EQTVVAIDLA GDETIEGSSL FPGHVQAYAE DATA SEQUENCE AVKSGVHRTV HAGEVGSANV VKEAVDTLKT ERLGHGYHTL EDTTLYNRLR DATA SEQUENCE QENMHFEICP WSSYLTGAWK PDTEHAVIRF KNDQVNYSLN TDDPLIFKST DATA SEQUENCE LDTDYQMTKK DMGFTEEEFK RLNINAAKSS FLPEDEKKEL LDLLYKAYR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.683 174.700 -0.029 0.000 1.109 1 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 2 P HA 0.415 nan 4.420 nan 0.000 0.269 2 P C 0.745 178.042 177.300 -0.006 0.000 1.209 2 P CA -0.408 62.659 63.100 -0.055 0.000 0.776 2 P CB 0.560 32.196 31.700 -0.107 0.000 0.876 3 A N 2.245 125.083 122.820 0.030 0.000 2.015 3 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 3 A C 0.685 178.428 177.584 0.264 0.000 1.163 3 A CA 1.182 53.308 52.037 0.149 0.000 0.646 3 A CB -0.725 18.390 19.000 0.192 0.000 0.806 3 A HN 0.524 nan 8.150 nan 0.000 0.448 4 F N 0.304 120.181 119.950 -0.121 0.000 2.931 4 F HA 0.363 4.890 4.527 -0.001 0.000 0.375 4 F C -0.683 174.992 175.800 -0.209 0.000 1.243 4 F CA -1.969 55.945 58.000 -0.142 0.000 1.206 4 F CB 0.735 39.498 39.000 -0.394 0.000 1.643 4 F HN 0.009 nan 8.300 nan 0.000 0.593 5 D N 4.244 124.469 120.400 -0.292 0.000 2.767 5 D HA 0.136 4.775 4.640 -0.001 0.000 0.231 5 D C -0.411 175.639 176.300 -0.416 0.000 1.105 5 D CA 0.571 54.394 54.000 -0.296 0.000 1.024 5 D CB -0.019 40.684 40.800 -0.162 0.000 1.123 5 D HN 0.175 nan 8.370 nan 0.000 0.470 6 K N 0.750 120.758 120.400 -0.654 0.000 2.466 6 K HA 0.484 4.804 4.320 -0.001 0.000 0.260 6 K C -2.720 173.716 176.600 -0.273 0.000 1.011 6 K CA -2.098 53.869 56.287 -0.533 0.000 0.871 6 K CB 0.447 32.379 32.500 -0.946 0.000 1.404 6 K HN -0.094 nan 8.250 nan 0.000 0.450 7 P HA 0.122 nan 4.420 nan 0.000 0.266 7 P C -0.800 176.590 177.300 0.150 0.000 1.195 7 P CA 0.210 63.323 63.100 0.021 0.000 0.768 7 P CB 0.476 32.177 31.700 0.002 0.000 0.838 8 K N 0.836 121.296 120.400 0.100 0.000 2.400 8 K HA 0.686 5.006 4.320 -0.001 0.000 0.246 8 K C -1.237 175.456 176.600 0.154 0.000 0.995 8 K CA -1.042 55.350 56.287 0.176 0.000 0.840 8 K CB 1.976 34.519 32.500 0.072 0.000 1.293 8 K HN 0.037 nan 8.250 nan 0.000 0.445 9 V N 1.132 121.164 119.914 0.197 0.000 2.540 9 V HA 0.350 4.470 4.120 -0.001 0.000 0.302 9 V C -0.877 175.316 176.094 0.164 0.000 1.035 9 V CA -0.676 61.733 62.300 0.182 0.000 0.873 9 V CB 1.585 33.523 31.823 0.191 0.000 0.992 9 V HN 0.773 nan 8.190 nan 0.000 0.428 10 E N 3.413 123.679 120.200 0.111 0.000 2.224 10 E HA 0.544 4.894 4.350 -0.001 0.000 0.265 10 E C -0.418 176.223 176.600 0.069 0.000 0.878 10 E CA -0.530 55.941 56.400 0.120 0.000 0.759 10 E CB 1.829 31.606 29.700 0.129 0.000 1.164 10 E HN 0.660 nan 8.360 nan 0.000 0.414 11 L N 3.006 124.292 121.223 0.105 0.000 2.701 11 L HA 0.285 4.625 4.340 -0.001 0.000 0.238 11 L C 0.321 177.252 176.870 0.101 0.000 1.106 11 L CA -0.082 54.790 54.840 0.053 0.000 0.898 11 L CB 0.395 42.459 42.059 0.007 0.000 1.188 11 L HN 0.568 nan 8.230 nan 0.000 0.508 12 H N 0.460 119.563 119.070 0.055 0.000 2.953 12 H HA 0.569 5.125 4.556 -0.001 0.000 0.290 12 H C -1.610 173.793 175.328 0.126 0.000 1.113 12 H CA -0.291 55.777 56.048 0.034 0.000 1.454 12 H CB 1.598 31.352 29.762 -0.013 0.000 1.525 12 H HN -0.177 nan 8.280 nan 0.000 0.505 13 V N 5.955 125.998 119.914 0.215 0.000 2.852 13 V HA 0.233 4.353 4.120 -0.001 0.000 0.300 13 V C -1.420 174.771 176.094 0.162 0.000 1.205 13 V CA -0.562 61.943 62.300 0.342 0.000 0.940 13 V CB 1.813 33.883 31.823 0.411 0.000 1.047 13 V HN 0.833 nan 8.190 nan 0.000 0.429 14 H N 6.569 125.826 119.070 0.311 0.000 2.604 14 H HA 0.239 4.795 4.556 -0.001 0.000 0.306 14 H C 0.739 176.168 175.328 0.169 0.000 1.075 14 H CA -0.124 56.074 56.048 0.250 0.000 1.357 14 H CB 2.247 32.222 29.762 0.356 0.000 1.426 14 H HN 0.696 nan 8.280 nan 0.000 0.470 15 L N 3.790 125.079 121.223 0.109 0.000 2.042 15 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 15 L C 1.658 178.611 176.870 0.137 0.000 1.076 15 L CA 1.923 56.725 54.840 -0.063 0.000 0.749 15 L CB -0.436 41.478 42.059 -0.242 0.000 0.893 15 L HN 0.672 nan 8.230 nan 0.000 0.432 16 D N -1.504 119.059 120.400 0.273 0.000 2.363 16 D HA 0.014 4.653 4.640 -0.001 0.000 0.226 16 D C 1.614 178.186 176.300 0.453 0.000 1.020 16 D CA 0.891 55.104 54.000 0.355 0.000 0.892 16 D CB -0.597 40.447 40.800 0.407 0.000 0.900 16 D HN 0.416 nan 8.370 nan 0.000 0.531 17 G N -0.910 108.125 108.800 0.391 0.000 3.596 17 G HA2 0.450 4.410 3.960 -0.001 0.000 0.274 17 G HA3 0.450 4.410 3.960 -0.001 0.000 0.274 17 G C 0.262 175.285 174.900 0.205 0.000 1.007 17 G CA -0.063 45.216 45.100 0.298 0.000 0.825 17 G HN 0.390 nan 8.290 nan 0.000 0.508 18 A N 0.927 123.873 122.820 0.210 0.000 3.410 18 A HA 0.698 5.017 4.320 -0.001 0.000 0.276 18 A C -0.540 177.138 177.584 0.157 0.000 0.995 18 A CA -0.305 51.864 52.037 0.221 0.000 0.934 18 A CB -0.047 19.216 19.000 0.438 0.000 1.191 18 A HN 0.187 nan 8.150 nan 0.000 0.511 19 I N 0.336 120.918 120.570 0.020 0.000 2.603 19 I HA 0.325 4.495 4.170 -0.001 0.000 0.300 19 I C -0.119 175.955 176.117 -0.071 0.000 1.017 19 I CA -0.912 60.378 61.300 -0.016 0.000 1.098 19 I CB 2.374 40.337 38.000 -0.061 0.000 1.279 19 I HN 0.266 nan 8.210 nan 0.000 0.437 20 K N 6.113 126.491 120.400 -0.036 0.000 2.322 20 K HA 0.179 4.499 4.320 -0.001 0.000 0.283 20 K C -1.629 174.932 176.600 -0.064 0.000 1.042 20 K CA -1.276 54.981 56.287 -0.049 0.000 0.958 20 K CB 0.726 33.209 32.500 -0.028 0.000 0.984 20 K HN 0.337 nan 8.250 nan 0.000 0.473 21 P HA -0.174 nan 4.420 nan 0.000 0.220 21 P C 0.232 177.515 177.300 -0.029 0.000 1.148 21 P CA 1.362 64.411 63.100 -0.084 0.000 0.803 21 P CB 0.368 32.017 31.700 -0.085 0.000 0.782 22 E N -0.318 119.873 120.200 -0.015 0.000 2.077 22 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 22 E C 2.135 178.764 176.600 0.049 0.000 0.989 22 E CA 1.676 58.083 56.400 0.012 0.000 0.800 22 E CB -1.278 28.422 29.700 0.001 0.000 0.746 22 E HN 0.225 nan 8.360 nan 0.000 0.452 23 T N 0.661 115.243 114.554 0.046 0.000 2.867 23 T HA -0.039 4.311 4.350 -0.001 0.000 0.268 23 T C 1.860 176.693 174.700 0.222 0.000 1.057 23 T CA 0.755 62.920 62.100 0.108 0.000 1.136 23 T CB -0.162 68.773 68.868 0.112 0.000 0.874 23 T HN 0.096 nan 8.240 nan 0.000 0.466 24 I N 0.469 121.117 120.570 0.130 0.000 2.252 24 I HA -0.112 4.057 4.170 -0.001 0.000 0.245 24 I C 2.262 178.462 176.117 0.139 0.000 1.102 24 I CA 0.815 62.197 61.300 0.137 0.000 1.385 24 I CB -0.280 37.735 38.000 0.024 0.000 1.064 24 I HN 0.174 nan 8.210 nan 0.000 0.414 25 L N 0.114 121.389 121.223 0.087 0.000 2.056 25 L HA -0.252 4.087 4.340 -0.001 0.000 0.207 25 L C 2.474 179.381 176.870 0.062 0.000 1.078 25 L CA 1.815 56.690 54.840 0.057 0.000 0.749 25 L CB -0.875 41.201 42.059 0.028 0.000 0.901 25 L HN 0.227 nan 8.230 nan 0.000 0.433 26 Y N -1.217 119.042 120.300 -0.067 0.000 2.128 26 Y HA -0.328 4.221 4.550 -0.001 0.000 0.284 26 Y C 2.160 177.922 175.900 -0.230 0.000 1.154 26 Y CA 2.048 60.038 58.100 -0.183 0.000 1.149 26 Y CB -0.495 37.787 38.460 -0.298 0.000 0.976 26 Y HN 0.257 nan 8.280 nan 0.000 0.505 27 Y N -0.292 120.159 120.300 0.251 0.000 2.395 27 Y HA 0.070 4.620 4.550 -0.001 0.000 0.293 27 Y C 2.581 178.502 175.900 0.034 0.000 1.123 27 Y CA 0.886 59.073 58.100 0.144 0.000 1.227 27 Y CB -0.884 37.681 38.460 0.174 0.000 1.012 27 Y HN 0.194 nan 8.280 nan 0.000 0.552 28 G N 0.827 109.717 108.800 0.150 0.000 2.433 28 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 28 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 28 G C 1.669 176.581 174.900 0.020 0.000 1.186 28 G CA 1.181 46.331 45.100 0.082 0.000 0.779 28 G HN 0.474 nan 8.290 nan 0.000 0.543 29 K N -0.367 120.011 120.400 -0.038 0.000 2.155 29 K HA 0.125 4.445 4.320 -0.001 0.000 0.203 29 K C 2.374 178.908 176.600 -0.111 0.000 1.052 29 K CA 0.271 56.512 56.287 -0.077 0.000 0.948 29 K CB -0.175 32.260 32.500 -0.107 0.000 0.728 29 K HN -0.037 nan 8.250 nan 0.000 0.448 30 R N 1.708 122.103 120.500 -0.176 0.000 2.117 30 R HA -0.114 4.226 4.340 -0.001 0.000 0.243 30 R C 1.622 177.894 176.300 -0.047 0.000 1.143 30 R CA 1.782 57.775 56.100 -0.180 0.000 0.968 30 R CB -0.194 29.966 30.300 -0.233 0.000 0.863 30 R HN 0.528 nan 8.270 nan 0.000 0.444 31 R N -1.386 119.120 120.500 0.011 0.000 2.662 31 R HA 0.282 4.621 4.340 -0.001 0.000 0.396 31 R C 0.453 176.767 176.300 0.024 0.000 1.096 31 R CA 0.413 56.531 56.100 0.031 0.000 1.081 31 R CB 0.154 30.494 30.300 0.066 0.000 1.382 31 R HN 0.054 nan 8.270 nan 0.000 0.580 32 G N 1.919 110.723 108.800 0.008 0.000 2.338 32 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.296 32 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.296 32 G C -0.075 174.839 174.900 0.024 0.000 1.040 32 G CA 0.001 45.107 45.100 0.010 0.000 1.004 32 G HN 0.346 nan 8.290 nan 0.000 0.509 33 I N 0.517 121.107 120.570 0.032 0.000 2.353 33 I HA 0.567 4.737 4.170 -0.001 0.000 0.293 33 I C 0.974 177.113 176.117 0.038 0.000 0.992 33 I CA -0.960 60.366 61.300 0.044 0.000 1.268 33 I CB 1.218 39.253 38.000 0.059 0.000 1.387 33 I HN 0.394 nan 8.210 nan 0.000 0.478 34 A N 7.466 130.311 122.820 0.041 0.000 2.409 34 A HA 0.555 4.875 4.320 -0.001 0.000 0.267 34 A C -0.493 177.117 177.584 0.043 0.000 1.127 34 A CA -0.142 51.917 52.037 0.037 0.000 0.795 34 A CB 0.056 19.081 19.000 0.043 0.000 1.061 34 A HN 0.525 nan 8.150 nan 0.000 0.502 35 L N 4.248 125.484 121.223 0.023 0.000 2.354 35 L HA 0.522 4.861 4.340 -0.001 0.000 0.269 35 L C -0.936 175.910 176.870 -0.040 0.000 1.005 35 L CA -1.252 53.592 54.840 0.008 0.000 0.819 35 L CB 1.489 43.552 42.059 0.006 0.000 1.311 35 L HN 0.566 nan 8.230 nan 0.000 0.423 36 P HA -0.064 nan 4.420 nan 0.000 0.216 36 P C -0.064 177.154 177.300 -0.137 0.000 1.150 36 P CA 0.987 63.965 63.100 -0.203 0.000 0.837 36 P CB 0.549 31.933 31.700 -0.525 0.000 0.786 37 A N -0.663 122.087 122.820 -0.116 0.000 2.479 37 A HA 0.489 4.809 4.320 -0.001 0.000 0.296 37 A C -0.030 177.523 177.584 -0.051 0.000 1.121 37 A CA -0.559 51.431 52.037 -0.078 0.000 0.743 37 A CB 1.028 19.977 19.000 -0.084 0.000 1.323 37 A HN -0.160 nan 8.150 nan 0.000 0.415 38 D N 0.056 120.433 120.400 -0.038 0.000 2.433 38 D HA 0.134 4.774 4.640 -0.001 0.000 0.211 38 D C -0.137 176.148 176.300 -0.025 0.000 1.114 38 D CA 0.685 54.668 54.000 -0.028 0.000 0.837 38 D CB 0.982 41.768 40.800 -0.024 0.000 0.984 38 D HN 0.468 nan 8.370 nan 0.000 0.505 39 T N 0.133 114.670 114.554 -0.028 0.000 2.887 39 T HA 0.325 4.675 4.350 -0.001 0.000 0.288 39 T C -2.016 172.667 174.700 -0.028 0.000 1.021 39 T CA -2.287 59.799 62.100 -0.024 0.000 1.000 39 T CB 2.387 71.242 68.868 -0.022 0.000 1.034 39 T HN -0.337 nan 8.240 nan 0.000 0.467 40 P HA -0.077 nan 4.420 nan 0.000 0.214 40 P C 1.220 178.500 177.300 -0.033 0.000 1.163 40 P CA 1.073 64.156 63.100 -0.028 0.000 0.889 40 P CB 0.207 31.894 31.700 -0.022 0.000 0.790 41 E N -0.342 119.843 120.200 -0.025 0.000 2.058 41 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 41 E C 2.025 178.611 176.600 -0.024 0.000 0.997 41 E CA 1.385 57.773 56.400 -0.021 0.000 0.801 41 E CB -0.309 29.382 29.700 -0.014 0.000 0.746 41 E HN 0.041 nan 8.360 nan 0.000 0.450 42 E N -0.214 119.969 120.200 -0.028 0.000 2.208 42 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 42 E C 1.791 178.360 176.600 -0.052 0.000 0.988 42 E CA 0.429 56.809 56.400 -0.035 0.000 0.828 42 E CB -0.154 29.524 29.700 -0.036 0.000 0.763 42 E HN 0.286 nan 8.360 nan 0.000 0.478 43 L N 0.631 121.820 121.223 -0.057 0.000 2.027 43 L HA -0.072 4.268 4.340 -0.001 0.000 0.206 43 L C 2.266 179.089 176.870 -0.077 0.000 1.074 43 L CA 1.887 56.681 54.840 -0.076 0.000 0.745 43 L CB -0.542 41.475 42.059 -0.069 0.000 0.898 43 L HN 0.206 nan 8.230 nan 0.000 0.433 44 Q N -1.010 118.751 119.800 -0.064 0.000 2.230 44 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 44 Q C 1.996 177.981 176.000 -0.026 0.000 0.963 44 Q CA 1.337 57.105 55.803 -0.058 0.000 0.866 44 Q CB -0.002 28.710 28.738 -0.044 0.000 0.931 44 Q HN 0.656 nan 8.270 nan 0.000 0.452 45 N N -0.370 118.319 118.700 -0.019 0.000 2.188 45 N HA -0.098 4.641 4.740 -0.001 0.000 0.184 45 N C 1.649 177.157 175.510 -0.003 0.000 1.018 45 N CA 0.686 53.736 53.050 0.001 0.000 0.858 45 N CB 0.133 38.619 38.487 -0.001 0.000 0.989 45 N HN 0.199 nan 8.380 nan 0.000 0.426 46 I N 0.521 121.069 120.570 -0.038 0.000 2.277 46 I HA -0.177 3.993 4.170 -0.001 0.000 0.243 46 I C 1.843 177.953 176.117 -0.011 0.000 1.094 46 I CA 0.839 62.105 61.300 -0.057 0.000 1.393 46 I CB -0.075 37.825 38.000 -0.167 0.000 1.078 46 I HN 0.135 nan 8.210 nan 0.000 0.417 47 I N 0.579 121.136 120.570 -0.023 0.000 2.353 47 I HA -0.076 4.093 4.170 -0.001 0.000 0.248 47 I C 1.677 177.781 176.117 -0.021 0.000 1.119 47 I CA 0.419 61.724 61.300 0.008 0.000 1.417 47 I CB -0.781 37.183 38.000 -0.060 0.000 1.078 47 I HN 0.167 nan 8.210 nan 0.000 0.421 48 G N 1.568 110.363 108.800 -0.009 0.000 2.634 48 G HA2 0.453 4.413 3.960 -0.001 0.000 0.255 48 G HA3 0.453 4.413 3.960 -0.001 0.000 0.255 48 G C -0.275 174.676 174.900 0.084 0.000 1.205 48 G CA -0.411 44.708 45.100 0.033 0.000 0.884 48 G HN 0.201 nan 8.290 nan 0.000 0.549 49 M N -0.318 119.372 119.600 0.150 0.000 2.446 49 M HA 0.495 4.974 4.480 -0.001 0.000 0.294 49 M C -0.962 175.465 176.300 0.211 0.000 1.158 49 M CA -0.927 54.476 55.300 0.173 0.000 0.899 49 M CB 2.843 35.566 32.600 0.205 0.000 1.687 49 M HN 0.432 nan 8.290 nan 0.000 0.455 50 D N 0.350 120.852 120.400 0.169 0.000 2.474 50 D HA 0.255 4.895 4.640 -0.001 0.000 0.213 50 D C -0.197 176.188 176.300 0.142 0.000 1.120 50 D CA 0.210 54.324 54.000 0.191 0.000 0.836 50 D CB 0.752 41.657 40.800 0.174 0.000 1.019 50 D HN 0.728 nan 8.370 nan 0.000 0.507 51 K N 0.122 120.568 120.400 0.077 0.000 2.532 51 K HA 0.467 4.787 4.320 -0.001 0.000 0.265 51 K C -3.100 173.471 176.600 -0.049 0.000 0.948 51 K CA -1.976 54.309 56.287 -0.004 0.000 0.842 51 K CB 2.217 34.730 32.500 0.021 0.000 1.392 51 K HN -0.351 nan 8.250 nan 0.000 0.436 52 P HA 0.005 nan 4.420 nan 0.000 0.262 52 P C -1.183 176.092 177.300 -0.042 0.000 1.182 52 P CA -0.062 62.957 63.100 -0.134 0.000 0.761 52 P CB 0.367 31.939 31.700 -0.213 0.000 0.795 53 L N 2.430 123.658 121.223 0.008 0.000 2.301 53 L HA 0.496 4.836 4.340 -0.001 0.000 0.264 53 L C 0.839 177.736 176.870 0.044 0.000 1.016 53 L CA -0.450 54.422 54.840 0.054 0.000 0.821 53 L CB 1.204 43.343 42.059 0.134 0.000 1.346 53 L HN 0.321 nan 8.230 nan 0.000 0.429 54 T N -1.301 113.282 114.554 0.048 0.000 2.855 54 T HA 0.142 4.492 4.350 -0.001 0.000 0.314 54 T C 1.204 175.954 174.700 0.082 0.000 1.077 54 T CA -0.214 61.908 62.100 0.037 0.000 1.095 54 T CB 0.360 69.247 68.868 0.031 0.000 0.987 54 T HN 0.497 nan 8.240 nan 0.000 0.546 55 L N 2.306 123.565 121.223 0.059 0.000 2.012 55 L HA 0.126 4.466 4.340 -0.001 0.000 0.210 55 L C -0.835 176.124 176.870 0.149 0.000 1.073 55 L CA 1.782 56.685 54.840 0.105 0.000 0.748 55 L CB -1.801 40.285 42.059 0.044 0.000 0.891 55 L HN 0.550 nan 8.230 nan 0.000 0.431 56 P HA -0.141 nan 4.420 nan 0.000 0.215 56 P C 1.001 178.344 177.300 0.072 0.000 1.157 56 P CA 1.797 64.932 63.100 0.058 0.000 0.874 56 P CB -0.054 31.663 31.700 0.028 0.000 0.790 57 D N -1.939 118.514 120.400 0.088 0.000 2.117 57 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 57 D C 1.602 177.977 176.300 0.125 0.000 0.987 57 D CA 0.924 54.976 54.000 0.087 0.000 0.829 57 D CB -0.881 39.977 40.800 0.097 0.000 0.961 57 D HN 0.060 nan 8.370 nan 0.000 0.460 58 F N 0.607 120.589 119.950 0.053 0.000 2.075 58 F HA -0.147 4.380 4.527 -0.001 0.000 0.297 58 F C 2.017 177.916 175.800 0.165 0.000 1.113 58 F CA 0.953 59.009 58.000 0.094 0.000 1.218 58 F CB -0.475 38.589 39.000 0.107 0.000 0.984 58 F HN -0.079 nan 8.300 nan 0.000 0.472 59 L N 0.500 121.824 121.223 0.168 0.000 2.083 59 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 59 L C 2.555 179.485 176.870 0.101 0.000 1.083 59 L CA 1.823 56.743 54.840 0.132 0.000 0.752 59 L CB -1.278 40.834 42.059 0.089 0.000 0.899 59 L HN 0.234 nan 8.230 nan 0.000 0.433 60 A N -1.213 121.598 122.820 -0.015 0.000 2.070 60 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 60 A C 2.220 179.620 177.584 -0.307 0.000 1.159 60 A CA 1.274 53.215 52.037 -0.160 0.000 0.656 60 A CB -0.414 18.465 19.000 -0.202 0.000 0.800 60 A HN 0.290 nan 8.150 nan 0.000 0.453 61 K N -0.550 119.720 120.400 -0.217 0.000 2.063 61 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 61 K C 1.523 177.914 176.600 -0.349 0.000 1.048 61 K CA 1.432 57.591 56.287 -0.214 0.000 0.928 61 K CB -0.690 31.593 32.500 -0.362 0.000 0.713 61 K HN 0.595 nan 8.250 nan 0.000 0.442 62 F N 2.157 121.850 119.950 -0.429 0.000 2.186 62 F HA -0.142 4.385 4.527 -0.001 0.000 0.299 62 F C 2.039 177.305 175.800 -0.890 0.000 1.090 62 F CA 1.147 58.662 58.000 -0.808 0.000 1.307 62 F CB -0.444 38.269 39.000 -0.479 0.000 1.019 62 F HN 0.052 nan 8.300 nan 0.000 0.489 63 D N -0.784 119.451 120.400 -0.276 0.000 2.221 63 D HA -0.233 4.406 4.640 -0.001 0.000 0.204 63 D C 2.090 178.262 176.300 -0.215 0.000 0.982 63 D CA 1.396 55.278 54.000 -0.198 0.000 0.857 63 D CB -0.533 40.212 40.800 -0.093 0.000 0.934 63 D HN 0.408 nan 8.370 nan 0.000 0.475 64 Y N -0.568 119.606 120.300 -0.210 0.000 2.242 64 Y HA -0.243 4.307 4.550 -0.001 0.000 0.291 64 Y C 2.076 177.928 175.900 -0.079 0.000 1.137 64 Y CA 0.885 58.924 58.100 -0.102 0.000 1.181 64 Y CB 0.064 38.510 38.460 -0.023 0.000 0.989 64 Y HN 0.147 nan 8.280 nan 0.000 0.527 65 Y N -5.420 114.848 120.300 -0.053 0.000 2.452 65 Y HA 0.226 4.776 4.550 -0.001 0.000 0.262 65 Y C 1.768 177.538 175.900 -0.216 0.000 1.089 65 Y CA -0.331 57.703 58.100 -0.110 0.000 1.262 65 Y CB -0.663 37.737 38.460 -0.100 0.000 1.236 65 Y HN -0.161 nan 8.280 nan 0.000 0.512 66 M N 1.499 120.638 119.600 -0.768 0.000 2.202 66 M HA -0.025 4.455 4.480 -0.001 0.000 0.262 66 M C -0.915 175.064 176.300 -0.535 0.000 1.063 66 M CA 1.138 55.954 55.300 -0.807 0.000 1.097 66 M CB -2.016 29.477 32.600 -1.844 0.000 1.382 66 M HN 0.216 nan 8.290 nan 0.000 0.413 67 P HA -0.060 nan 4.420 nan 0.000 0.222 67 P C 1.080 178.370 177.300 -0.017 0.000 1.147 67 P CA 1.522 64.561 63.100 -0.102 0.000 0.790 67 P CB -0.120 31.574 31.700 -0.010 0.000 0.780 68 A N -1.348 121.470 122.820 -0.003 0.000 2.067 68 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 68 A C 1.878 179.493 177.584 0.052 0.000 1.156 68 A CA 1.090 53.167 52.037 0.068 0.000 0.683 68 A CB -0.822 18.248 19.000 0.116 0.000 0.808 68 A HN 0.052 nan 8.150 nan 0.000 0.455 69 I N -0.839 119.728 120.570 -0.004 0.000 2.899 69 I HA 0.175 4.345 4.170 -0.001 0.000 0.257 69 I C 1.560 177.645 176.117 -0.053 0.000 1.115 69 I CA 0.539 61.802 61.300 -0.062 0.000 1.451 69 I CB -1.689 36.296 38.000 -0.025 0.000 1.251 69 I HN 0.210 nan 8.210 nan 0.000 0.456 70 A N 0.907 123.727 122.820 -0.000 0.000 2.561 70 A HA 0.329 4.648 4.320 -0.001 0.000 0.234 70 A C 1.538 179.156 177.584 0.056 0.000 1.055 70 A CA 1.095 53.179 52.037 0.078 0.000 0.756 70 A CB -0.533 18.612 19.000 0.240 0.000 0.986 70 A HN 0.899 nan 8.150 nan 0.000 0.505 71 G N -0.061 108.765 108.800 0.043 0.000 2.205 71 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.261 71 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.261 71 G C 0.574 175.474 174.900 -0.001 0.000 0.980 71 G CA 0.660 45.776 45.100 0.026 0.000 0.632 71 G HN 2.005 nan 8.290 nan 0.000 0.533 72 C N 1.774 121.054 119.300 -0.034 0.000 2.271 72 C HA 0.728 5.188 4.460 -0.001 0.000 0.323 72 C C 2.055 176.989 174.990 -0.094 0.000 1.245 72 C CA -0.256 58.727 59.018 -0.059 0.000 1.548 72 C CB -0.081 27.601 27.740 -0.097 0.000 2.214 72 C HN 0.523 nan 8.230 nan 0.000 0.477 73 R N 2.041 122.510 120.500 -0.052 0.000 2.094 73 R HA -0.161 4.179 4.340 -0.001 0.000 0.239 73 R C 1.707 177.966 176.300 -0.069 0.000 1.137 73 R CA 2.433 58.502 56.100 -0.051 0.000 0.943 73 R CB -0.291 29.996 30.300 -0.021 0.000 0.850 73 R HN 0.850 nan 8.270 nan 0.000 0.433 74 D N 0.300 120.674 120.400 -0.044 0.000 2.116 74 D HA -0.166 4.474 4.640 -0.001 0.000 0.193 74 D C 1.821 178.044 176.300 -0.129 0.000 0.998 74 D CA 1.763 55.759 54.000 -0.007 0.000 0.836 74 D CB -0.093 40.792 40.800 0.142 0.000 0.951 74 D HN 0.282 nan 8.370 nan 0.000 0.449 75 A N 0.245 122.792 122.820 -0.455 0.000 1.898 75 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 75 A C 2.239 179.636 177.584 -0.312 0.000 1.181 75 A CA 1.147 52.707 52.037 -0.795 0.000 0.620 75 A CB -0.574 17.741 19.000 -1.141 0.000 0.819 75 A HN 0.305 nan 8.150 nan 0.000 0.442 76 I N 0.161 120.604 120.570 -0.211 0.000 2.179 76 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 76 I C 2.360 178.412 176.117 -0.109 0.000 1.088 76 I CA 2.008 63.221 61.300 -0.144 0.000 1.357 76 I CB -1.268 36.659 38.000 -0.121 0.000 1.051 76 I HN 0.435 nan 8.210 nan 0.000 0.409 77 K N 0.884 121.237 120.400 -0.079 0.000 2.057 77 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 77 K C 2.388 179.006 176.600 0.029 0.000 1.050 77 K CA 1.235 57.504 56.287 -0.030 0.000 0.935 77 K CB 0.007 32.490 32.500 -0.028 0.000 0.715 77 K HN 0.096 nan 8.250 nan 0.000 0.439 78 R N 1.232 121.749 120.500 0.028 0.000 2.075 78 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 78 R C 2.414 178.803 176.300 0.148 0.000 1.126 78 R CA 1.748 57.916 56.100 0.113 0.000 0.963 78 R CB -0.430 29.961 30.300 0.151 0.000 0.858 78 R HN 0.445 nan 8.270 nan 0.000 0.435 79 I N -1.839 118.773 120.570 0.070 0.000 2.394 79 I HA -0.038 4.132 4.170 -0.001 0.000 0.251 79 I C 2.216 178.395 176.117 0.103 0.000 1.136 79 I CA 1.518 62.864 61.300 0.077 0.000 1.425 79 I CB -0.491 37.524 38.000 0.025 0.000 1.079 79 I HN 0.084 nan 8.210 nan 0.000 0.425 80 A N 0.864 123.722 122.820 0.064 0.000 1.898 80 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 80 A C 2.346 180.059 177.584 0.214 0.000 1.181 80 A CA 1.657 53.738 52.037 0.074 0.000 0.620 80 A CB -1.208 17.789 19.000 -0.006 0.000 0.819 80 A HN 0.638 nan 8.150 nan 0.000 0.442 81 Y N 0.990 121.351 120.300 0.102 0.000 2.145 81 Y HA -0.185 4.364 4.550 -0.001 0.000 0.286 81 Y C 2.242 178.230 175.900 0.146 0.000 1.145 81 Y CA 2.229 60.424 58.100 0.159 0.000 1.148 81 Y CB -0.296 38.247 38.460 0.139 0.000 0.981 81 Y HN 0.472 nan 8.280 nan 0.000 0.507 82 E N -0.897 119.376 120.200 0.122 0.000 2.204 82 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 82 E C 1.959 178.478 176.600 -0.134 0.000 0.989 82 E CA 1.019 57.376 56.400 -0.071 0.000 0.824 82 E CB -0.464 29.257 29.700 0.035 0.000 0.756 82 E HN 0.568 nan 8.360 nan 0.000 0.477 83 F N 1.389 121.269 119.950 -0.117 0.000 2.102 83 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 83 F C 2.061 177.764 175.800 -0.162 0.000 1.105 83 F CA 1.115 59.052 58.000 -0.105 0.000 1.239 83 F CB -0.103 38.872 39.000 -0.042 0.000 0.991 83 F HN -0.217 nan 8.300 nan 0.000 0.474 84 V N 0.712 120.546 119.914 -0.133 0.000 2.407 84 V HA -0.312 3.808 4.120 -0.001 0.000 0.248 84 V C 2.375 178.148 176.094 -0.534 0.000 1.055 84 V CA 2.226 64.391 62.300 -0.225 0.000 1.049 84 V CB -0.938 30.918 31.823 0.055 0.000 0.662 84 V HN 0.493 nan 8.190 nan 0.000 0.455 85 E N 0.112 119.751 120.200 -0.934 0.000 2.077 85 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 85 E C 2.252 178.439 176.600 -0.688 0.000 0.989 85 E CA 1.642 57.232 56.400 -1.349 0.000 0.800 85 E CB -0.159 28.619 29.700 -1.536 0.000 0.746 85 E HN 0.590 nan 8.360 nan 0.000 0.452 86 M N 0.445 119.718 119.600 -0.545 0.000 2.080 86 M HA -0.177 4.302 4.480 -0.001 0.000 0.260 86 M C 2.257 178.322 176.300 -0.391 0.000 1.068 86 M CA 1.402 56.459 55.300 -0.405 0.000 1.109 86 M CB -0.226 32.153 32.600 -0.368 0.000 1.342 86 M HN -0.065 nan 8.290 nan 0.000 0.405 87 K N 0.614 120.709 120.400 -0.509 0.000 2.097 87 K HA -0.037 4.283 4.320 -0.001 0.000 0.206 87 K C 2.131 178.583 176.600 -0.246 0.000 1.049 87 K CA 1.594 57.651 56.287 -0.383 0.000 0.933 87 K CB -0.752 31.482 32.500 -0.443 0.000 0.717 87 K HN 0.369 nan 8.250 nan 0.000 0.442 88 A N 2.169 124.835 122.820 -0.256 0.000 1.902 88 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 88 A C 1.973 179.470 177.584 -0.146 0.000 1.181 88 A CA 1.445 53.388 52.037 -0.156 0.000 0.623 88 A CB -0.205 18.719 19.000 -0.127 0.000 0.818 88 A HN 0.127 nan 8.150 nan 0.000 0.443 89 K N 0.081 120.368 120.400 -0.188 0.000 2.283 89 K HA -0.086 4.234 4.320 -0.001 0.000 0.202 89 K C 0.595 177.116 176.600 -0.133 0.000 1.048 89 K CA 1.081 57.279 56.287 -0.149 0.000 0.948 89 K CB -0.330 32.072 32.500 -0.163 0.000 0.742 89 K HN 0.412 nan 8.250 nan 0.000 0.458 90 D N -0.148 120.165 120.400 -0.145 0.000 2.355 90 D HA 0.036 4.676 4.640 -0.001 0.000 0.218 90 D C 0.899 177.121 176.300 -0.129 0.000 1.004 90 D CA 0.661 54.583 54.000 -0.129 0.000 0.880 90 D CB 0.308 41.036 40.800 -0.121 0.000 0.911 90 D HN 0.358 nan 8.370 nan 0.000 0.528 91 G N 0.350 109.081 108.800 -0.116 0.000 2.137 91 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.237 91 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.237 91 G C 0.265 175.119 174.900 -0.077 0.000 1.002 91 G CA 0.168 45.206 45.100 -0.104 0.000 0.702 91 G HN 0.268 nan 8.290 nan 0.000 0.515 92 V N 0.988 120.861 119.914 -0.069 0.000 2.498 92 V HA 0.389 4.508 4.120 -0.001 0.000 0.279 92 V C 1.739 177.829 176.094 -0.006 0.000 1.048 92 V CA 0.218 62.500 62.300 -0.030 0.000 0.967 92 V CB 1.511 33.304 31.823 -0.049 0.000 0.988 92 V HN 0.806 nan 8.190 nan 0.000 0.473 93 V N 2.268 122.204 119.914 0.036 0.000 3.431 93 V HA 0.309 4.429 4.120 -0.001 0.000 0.253 93 V C 0.166 176.345 176.094 0.141 0.000 1.184 93 V CA 0.425 62.760 62.300 0.059 0.000 1.104 93 V CB -0.371 31.473 31.823 0.034 0.000 0.799 93 V HN 0.674 nan 8.190 nan 0.000 0.462 94 Y N -0.075 120.229 120.300 0.007 0.000 2.433 94 Y HA 0.751 5.301 4.550 -0.001 0.000 0.337 94 Y C -1.224 174.704 175.900 0.047 0.000 1.026 94 Y CA -1.330 56.782 58.100 0.020 0.000 1.037 94 Y CB 2.110 40.567 38.460 -0.004 0.000 1.245 94 Y HN -0.032 nan 8.280 nan 0.000 0.443 95 V N 6.103 125.614 119.914 -0.671 0.000 2.888 95 V HA 0.529 4.648 4.120 -0.001 0.000 0.309 95 V C -1.530 174.237 176.094 -0.545 0.000 1.114 95 V CA -0.488 61.542 62.300 -0.449 0.000 0.940 95 V CB 2.224 34.018 31.823 -0.047 0.000 1.021 95 V HN 0.868 nan 8.190 nan 0.000 0.426 96 E N 4.066 124.068 120.200 -0.329 0.000 2.113 96 E HA 0.491 4.841 4.350 -0.001 0.000 0.273 96 E C -1.215 175.359 176.600 -0.042 0.000 0.924 96 E CA -0.358 55.943 56.400 -0.165 0.000 0.764 96 E CB 2.283 31.931 29.700 -0.085 0.000 1.104 96 E HN 0.504 nan 8.360 nan 0.000 0.406 97 V N 4.639 124.527 119.914 -0.043 0.000 2.483 97 V HA 0.518 4.638 4.120 -0.001 0.000 0.295 97 V C -0.493 175.573 176.094 -0.046 0.000 1.035 97 V CA -0.463 61.761 62.300 -0.127 0.000 0.896 97 V CB 1.202 32.719 31.823 -0.509 0.000 0.986 97 V HN 0.696 nan 8.190 nan 0.000 0.447 98 R N 5.448 125.915 120.500 -0.054 0.000 2.854 98 R HA 0.844 5.183 4.340 -0.001 0.000 0.271 98 R C -1.605 174.808 176.300 0.189 0.000 0.996 98 R CA -0.617 55.481 56.100 -0.003 0.000 0.961 98 R CB 1.995 32.205 30.300 -0.151 0.000 1.182 98 R HN 0.849 nan 8.270 nan 0.000 0.479 99 Y N -2.979 117.340 120.300 0.033 0.000 2.765 99 Y HA 0.359 4.908 4.550 -0.001 0.000 0.350 99 Y C -1.699 174.278 175.900 0.129 0.000 1.196 99 Y CA -1.177 56.994 58.100 0.117 0.000 1.119 99 Y CB 1.034 39.537 38.460 0.072 0.000 1.368 99 Y HN 0.665 nan 8.280 nan 0.000 0.463 100 S N 2.493 118.311 115.700 0.197 0.000 2.430 100 S HA 0.448 4.918 4.470 -0.001 0.000 0.289 100 S C -2.084 172.656 174.600 0.233 0.000 1.143 100 S CA -1.528 56.764 58.200 0.152 0.000 1.067 100 S CB 0.881 64.235 63.200 0.257 0.000 0.964 100 S HN 0.563 nan 8.310 nan 0.000 0.485 101 P HA -0.065 nan 4.420 nan 0.000 0.218 101 P C 0.573 177.852 177.300 -0.034 0.000 1.149 101 P CA 1.243 64.415 63.100 0.119 0.000 0.817 101 P CB 0.049 31.719 31.700 -0.051 0.000 0.785 102 H N -0.999 117.971 119.070 -0.167 0.000 2.387 102 H HA -0.010 4.546 4.556 -0.001 0.000 0.299 102 H C 1.674 176.840 175.328 -0.270 0.000 1.090 102 H CA 0.983 56.761 56.048 -0.449 0.000 1.332 102 H CB -1.088 27.993 29.762 -1.135 0.000 1.386 102 H HN 0.068 nan 8.280 nan 0.000 0.516 103 L N 0.209 121.491 121.223 0.097 0.000 2.622 103 L HA -0.035 4.304 4.340 -0.001 0.000 0.233 103 L C 0.905 178.005 176.870 0.384 0.000 1.156 103 L CA 0.509 55.482 54.840 0.221 0.000 0.866 103 L CB 0.008 42.287 42.059 0.366 0.000 0.980 103 L HN 0.316 nan 8.230 nan 0.000 0.448 104 L N -1.078 120.274 121.223 0.214 0.000 2.858 104 L HA 0.346 4.686 4.340 -0.001 0.000 0.251 104 L C 0.933 177.852 176.870 0.080 0.000 1.149 104 L CA -0.330 54.615 54.840 0.175 0.000 0.955 104 L CB 0.353 42.482 42.059 0.116 0.000 1.289 104 L HN 0.092 nan 8.230 nan 0.000 0.542 105 A N 0.759 123.590 122.820 0.018 0.000 2.269 105 A HA 0.547 4.866 4.320 -0.001 0.000 0.327 105 A C 0.319 177.898 177.584 -0.009 0.000 1.112 105 A CA -0.267 51.747 52.037 -0.038 0.000 0.865 105 A CB 0.564 19.477 19.000 -0.144 0.000 1.227 105 A HN 0.327 nan 8.150 nan 0.000 0.498 106 N N -1.116 117.575 118.700 -0.014 0.000 2.082 106 N HA 0.125 4.864 4.740 -0.001 0.000 0.228 106 N C -0.476 175.028 175.510 -0.010 0.000 1.341 106 N CA 0.400 53.454 53.050 0.007 0.000 0.873 106 N CB 0.633 39.141 38.487 0.036 0.000 1.137 106 N HN 0.377 nan 8.380 nan 0.000 0.505 107 S N 0.133 115.812 115.700 -0.036 0.000 2.500 107 S HA 0.658 5.127 4.470 -0.001 0.000 0.301 107 S C -0.260 174.303 174.600 -0.061 0.000 1.092 107 S CA -0.359 57.820 58.200 -0.035 0.000 1.030 107 S CB 0.993 64.176 63.200 -0.029 0.000 1.031 107 S HN 0.474 nan 8.310 nan 0.000 0.483 108 K N 1.825 122.199 120.400 -0.042 0.000 3.846 108 K HA -0.197 4.122 4.320 -0.001 0.000 0.381 108 K C -0.948 175.623 176.600 -0.049 0.000 1.736 108 K CA 0.764 57.022 56.287 -0.048 0.000 0.710 108 K CB -1.888 30.561 32.500 -0.085 0.000 1.070 108 K HN 1.282 nan 8.250 nan 0.000 0.593 109 V N 1.051 120.912 119.914 -0.088 0.000 5.406 109 V HA -0.233 3.887 4.120 -0.001 0.000 0.332 109 V C 1.374 177.511 176.094 0.072 0.000 0.696 109 V CA 1.944 64.189 62.300 -0.090 0.000 1.250 109 V CB -1.126 30.556 31.823 -0.235 0.000 1.476 109 V HN 0.833 nan 8.190 nan 0.000 0.451 110 E N 6.067 126.367 120.200 0.168 0.000 2.035 110 E HA -0.145 4.204 4.350 -0.001 0.000 0.204 110 E C -0.926 175.765 176.600 0.152 0.000 1.025 110 E CA 2.093 58.579 56.400 0.142 0.000 0.835 110 E CB -0.650 29.133 29.700 0.139 0.000 0.764 110 E HN 0.684 nan 8.360 nan 0.000 0.457 111 P HA 0.134 nan 4.420 nan 0.000 0.256 111 P C -0.762 176.649 177.300 0.184 0.000 1.688 111 P CA 0.123 63.333 63.100 0.182 0.000 1.162 111 P CB -0.246 31.544 31.700 0.150 0.000 1.870 112 I N 5.391 126.014 120.570 0.089 0.000 2.872 112 I HA -0.031 4.139 4.170 -0.001 0.000 0.287 112 I C -1.264 174.852 176.117 -0.003 0.000 1.197 112 I CA -1.198 60.126 61.300 0.040 0.000 1.390 112 I CB -0.226 37.795 38.000 0.035 0.000 1.400 112 I HN 0.146 nan 8.210 nan 0.000 0.544 113 P HA -0.073 nan 4.420 nan 0.000 0.272 113 P C -0.493 176.661 177.300 -0.243 0.000 1.230 113 P CA -0.081 62.786 63.100 -0.389 0.000 0.788 113 P CB 0.343 31.632 31.700 -0.684 0.000 0.949 114 W N -0.327 121.011 121.300 0.063 0.000 4.551 114 W HA -0.242 4.418 4.660 -0.001 0.000 0.343 114 W C 0.435 176.974 176.519 0.032 0.000 1.269 114 W CA 0.329 57.694 57.345 0.033 0.000 0.799 114 W CB -3.253 26.223 29.460 0.027 0.000 2.352 114 W HN 0.448 nan 8.180 nan 0.000 1.462 115 N N -0.919 117.876 118.700 0.158 0.000 2.693 115 N HA -0.258 4.482 4.740 -0.001 0.000 0.249 115 N C 0.685 176.267 175.510 0.120 0.000 1.119 115 N CA 1.964 55.082 53.050 0.113 0.000 0.717 115 N CB -1.084 37.466 38.487 0.106 0.000 1.071 115 N HN 0.773 nan 8.380 nan 0.000 0.555 116 Q N -0.898 118.989 119.800 0.145 0.000 2.368 116 Q HA 0.637 4.977 4.340 -0.001 0.000 0.237 116 Q C 0.077 176.126 176.000 0.081 0.000 0.987 116 Q CA -0.293 55.585 55.803 0.125 0.000 0.896 116 Q CB 1.114 29.946 28.738 0.158 0.000 1.241 116 Q HN 0.229 nan 8.270 nan 0.000 0.485 117 A N 1.837 124.697 122.820 0.067 0.000 2.371 117 A HA 0.088 4.408 4.320 -0.001 0.000 0.257 117 A C 0.182 177.791 177.584 0.042 0.000 1.089 117 A CA -0.476 51.590 52.037 0.049 0.000 0.794 117 A CB 0.366 19.392 19.000 0.042 0.000 1.029 117 A HN 0.789 nan 8.150 nan 0.000 0.488 118 E N 0.614 120.833 120.200 0.032 0.000 2.585 118 E HA 0.148 4.498 4.350 -0.001 0.000 0.252 118 E C 0.684 177.297 176.600 0.022 0.000 0.981 118 E CA 1.061 57.475 56.400 0.024 0.000 0.943 118 E CB 0.596 30.307 29.700 0.019 0.000 0.923 118 E HN 0.755 nan 8.360 nan 0.000 0.486 119 G N 2.568 111.379 108.800 0.018 0.000 3.175 119 G HA2 0.122 4.082 3.960 -0.001 0.000 0.153 119 G HA3 0.122 4.082 3.960 -0.001 0.000 0.153 119 G C -0.145 174.759 174.900 0.006 0.000 1.216 119 G CA -0.187 44.922 45.100 0.015 0.000 0.943 119 G HN 0.488 nan 8.290 nan 0.000 0.611 120 D N -0.807 119.595 120.400 0.003 0.000 2.556 120 D HA 0.209 4.849 4.640 -0.001 0.000 0.237 120 D C -0.195 176.099 176.300 -0.010 0.000 1.296 120 D CA -0.207 53.791 54.000 -0.003 0.000 0.807 120 D CB 0.277 41.079 40.800 0.002 0.000 1.084 120 D HN 0.034 nan 8.370 nan 0.000 0.510 121 L N 2.214 123.428 121.223 -0.015 0.000 2.264 121 L HA 0.324 4.663 4.340 -0.001 0.000 0.287 121 L C 0.283 177.123 176.870 -0.050 0.000 1.039 121 L CA -0.154 54.670 54.840 -0.026 0.000 0.829 121 L CB 1.128 43.175 42.059 -0.020 0.000 1.211 121 L HN 0.018 nan 8.230 nan 0.000 0.427 122 T N 0.893 115.412 114.554 -0.059 0.000 2.874 122 T HA 0.351 4.701 4.350 -0.001 0.000 0.281 122 T C -1.959 172.658 174.700 -0.138 0.000 0.994 122 T CA -1.754 60.287 62.100 -0.098 0.000 1.015 122 T CB 1.520 70.343 68.868 -0.074 0.000 1.028 122 T HN 0.281 nan 8.240 nan 0.000 0.523 123 P HA -0.111 nan 4.420 nan 0.000 0.216 123 P C 1.360 178.561 177.300 -0.164 0.000 1.150 123 P CA 0.869 63.773 63.100 -0.327 0.000 0.837 123 P CB 0.034 31.293 31.700 -0.735 0.000 0.786 124 D N -0.157 120.185 120.400 -0.097 0.000 2.104 124 D HA -0.222 4.417 4.640 -0.001 0.000 0.194 124 D C 1.904 178.224 176.300 0.032 0.000 0.994 124 D CA 1.273 55.292 54.000 0.033 0.000 0.830 124 D CB -0.172 40.665 40.800 0.062 0.000 0.959 124 D HN 0.185 nan 8.370 nan 0.000 0.452 125 E N -0.161 120.038 120.200 -0.002 0.000 2.150 125 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 125 E C 2.330 178.899 176.600 -0.051 0.000 0.985 125 E CA 0.511 56.906 56.400 -0.008 0.000 0.814 125 E CB 0.199 29.893 29.700 -0.010 0.000 0.752 125 E HN 0.089 nan 8.360 nan 0.000 0.466 126 V N 0.494 120.372 119.914 -0.059 0.000 2.287 126 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 126 V C 2.411 178.462 176.094 -0.071 0.000 1.053 126 V CA 1.661 63.929 62.300 -0.054 0.000 1.027 126 V CB -0.401 31.411 31.823 -0.020 0.000 0.646 126 V HN 0.229 nan 8.190 nan 0.000 0.447 127 V N 0.997 120.854 119.914 -0.094 0.000 2.332 127 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 127 V C 2.708 178.560 176.094 -0.403 0.000 1.055 127 V CA 2.426 64.604 62.300 -0.203 0.000 1.038 127 V CB -1.052 30.546 31.823 -0.375 0.000 0.651 127 V HN 0.788 nan 8.190 nan 0.000 0.450 128 S N -0.094 115.348 115.700 -0.430 0.000 2.382 128 S HA -0.134 4.336 4.470 -0.001 0.000 0.228 128 S C 1.993 176.514 174.600 -0.132 0.000 1.027 128 S CA 1.190 59.217 58.200 -0.288 0.000 0.991 128 S CB -0.470 62.703 63.200 -0.046 0.000 0.823 128 S HN 0.351 nan 8.310 nan 0.000 0.469 129 L N 1.371 122.531 121.223 -0.104 0.000 2.093 129 L HA 0.044 4.383 4.340 -0.001 0.000 0.208 129 L C 2.734 179.554 176.870 -0.083 0.000 1.085 129 L CA 1.114 55.910 54.840 -0.073 0.000 0.755 129 L CB -1.466 40.551 42.059 -0.070 0.000 0.904 129 L HN 0.295 nan 8.230 nan 0.000 0.435 130 V N 0.143 119.983 119.914 -0.125 0.000 2.307 130 V HA -0.274 3.846 4.120 -0.001 0.000 0.245 130 V C 2.195 178.248 176.094 -0.068 0.000 1.045 130 V CA 1.692 63.903 62.300 -0.149 0.000 1.024 130 V CB -0.728 30.930 31.823 -0.275 0.000 0.651 130 V HN 0.512 nan 8.190 nan 0.000 0.449 131 N N -0.200 118.458 118.700 -0.070 0.000 2.036 131 N HA -0.284 4.455 4.740 -0.001 0.000 0.195 131 N C 1.940 177.461 175.510 0.019 0.000 1.037 131 N CA 1.699 54.736 53.050 -0.022 0.000 0.855 131 N CB -0.198 38.256 38.487 -0.055 0.000 1.033 131 N HN 0.591 nan 8.380 nan 0.000 0.423 132 Q N 0.006 119.809 119.800 0.006 0.000 2.061 132 Q HA -0.115 4.225 4.340 -0.001 0.000 0.204 132 Q C 2.421 178.457 176.000 0.060 0.000 0.984 132 Q CA 1.455 57.275 55.803 0.028 0.000 0.846 132 Q CB -0.297 28.446 28.738 0.008 0.000 0.902 132 Q HN 0.460 nan 8.270 nan 0.000 0.421 133 G N 0.882 109.719 108.800 0.061 0.000 2.418 133 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 133 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 133 G C 1.414 176.444 174.900 0.217 0.000 1.158 133 G CA 0.535 45.722 45.100 0.145 0.000 0.771 133 G HN 0.159 nan 8.290 nan 0.000 0.545 134 L N -0.197 121.108 121.223 0.137 0.000 2.056 134 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 134 L C 3.149 180.113 176.870 0.157 0.000 1.078 134 L CA 1.181 56.112 54.840 0.152 0.000 0.749 134 L CB -0.476 41.645 42.059 0.103 0.000 0.901 134 L HN 0.290 nan 8.230 nan 0.000 0.433 135 Q N -0.126 119.750 119.800 0.127 0.000 2.079 135 Q HA -0.194 4.145 4.340 -0.001 0.000 0.200 135 Q C 2.068 178.143 176.000 0.125 0.000 0.974 135 Q CA 1.322 57.192 55.803 0.112 0.000 0.840 135 Q CB -0.046 28.743 28.738 0.085 0.000 0.898 135 Q HN 0.534 nan 8.270 nan 0.000 0.430 136 E N 0.102 120.397 120.200 0.159 0.000 2.106 136 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 136 E C 2.047 178.818 176.600 0.284 0.000 0.984 136 E CA 0.876 57.387 56.400 0.185 0.000 0.806 136 E CB -0.149 29.643 29.700 0.153 0.000 0.750 136 E HN 0.460 nan 8.360 nan 0.000 0.458 137 G N 1.221 110.234 108.800 0.355 0.000 2.408 137 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 137 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 137 G C 1.400 176.407 174.900 0.177 0.000 1.150 137 G CA 0.645 45.893 45.100 0.247 0.000 0.776 137 G HN 0.237 nan 8.290 nan 0.000 0.542 138 E N 0.294 120.582 120.200 0.147 0.000 2.077 138 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 138 E C 2.635 179.264 176.600 0.049 0.000 0.989 138 E CA 0.637 57.102 56.400 0.109 0.000 0.800 138 E CB -0.070 29.693 29.700 0.105 0.000 0.746 138 E HN 0.361 nan 8.360 nan 0.000 0.452 139 R N 0.175 120.692 120.500 0.027 0.000 2.092 139 R HA -0.108 4.232 4.340 -0.001 0.000 0.231 139 R C 1.692 177.930 176.300 -0.102 0.000 1.119 139 R CA 1.498 57.588 56.100 -0.016 0.000 0.970 139 R CB -0.053 30.247 30.300 -0.001 0.000 0.864 139 R HN 0.215 nan 8.270 nan 0.000 0.440 140 D N -0.659 119.601 120.400 -0.235 0.000 2.249 140 D HA -0.036 4.604 4.640 -0.001 0.000 0.205 140 D C 0.989 176.861 176.300 -0.714 0.000 0.962 140 D CA 1.040 54.712 54.000 -0.545 0.000 0.860 140 D CB 0.158 40.459 40.800 -0.832 0.000 0.955 140 D HN 0.203 nan 8.370 nan 0.000 0.505 141 F N -0.780 119.142 119.950 -0.047 0.000 2.682 141 F HA 0.322 4.849 4.527 -0.000 0.000 0.308 141 F C 1.474 177.244 175.800 -0.051 0.000 1.093 141 F CA -0.190 57.767 58.000 -0.072 0.000 1.244 141 F CB 0.731 39.649 39.000 -0.136 0.000 1.052 141 F HN -0.091 nan 8.300 nan 0.000 0.573 142 G N 1.748 110.595 108.800 0.078 0.000 2.246 142 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.273 142 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.273 142 G C -0.498 174.440 174.900 0.064 0.000 1.055 142 G CA 0.124 45.257 45.100 0.056 0.000 0.851 142 G HN 0.192 nan 8.290 nan 0.000 0.500 143 V N 0.328 120.292 119.914 0.084 0.000 2.487 143 V HA 0.456 4.576 4.120 -0.001 0.000 0.298 143 V C 0.577 176.731 176.094 0.100 0.000 1.028 143 V CA -1.376 60.968 62.300 0.072 0.000 0.860 143 V CB 1.978 33.824 31.823 0.038 0.000 0.991 143 V HN 0.312 nan 8.190 nan 0.000 0.427 144 K N 3.273 123.756 120.400 0.139 0.000 2.339 144 K HA 0.519 4.839 4.320 -0.001 0.000 0.286 144 K C -1.153 175.554 176.600 0.179 0.000 1.050 144 K CA -0.040 56.371 56.287 0.206 0.000 0.956 144 K CB 1.167 33.852 32.500 0.309 0.000 0.990 144 K HN 0.522 nan 8.250 nan 0.000 0.475 145 V N 5.478 125.479 119.914 0.145 0.000 2.588 145 V HA 0.499 4.618 4.120 -0.001 0.000 0.304 145 V C -0.285 175.870 176.094 0.102 0.000 1.042 145 V CA -1.031 61.312 62.300 0.071 0.000 0.877 145 V CB 1.828 33.722 31.823 0.119 0.000 0.996 145 V HN 0.717 nan 8.190 nan 0.000 0.425 146 R N 1.891 122.416 120.500 0.041 0.000 2.837 146 R HA 0.796 5.135 4.340 -0.001 0.000 0.271 146 R C -0.419 175.922 176.300 0.068 0.000 0.993 146 R CA -0.573 55.593 56.100 0.110 0.000 0.931 146 R CB 2.362 32.793 30.300 0.218 0.000 1.206 146 R HN 0.903 nan 8.270 nan 0.000 0.474 147 S N 0.448 116.207 115.700 0.098 0.000 2.689 147 S HA 0.767 5.237 4.470 -0.001 0.000 0.306 147 S C -0.071 174.574 174.600 0.075 0.000 1.104 147 S CA -0.778 57.477 58.200 0.092 0.000 0.973 147 S CB 1.614 64.908 63.200 0.156 0.000 1.121 147 S HN 0.448 nan 8.310 nan 0.000 0.523 148 I N 1.197 121.783 120.570 0.025 0.000 2.534 148 I HA 0.326 4.496 4.170 -0.001 0.000 0.288 148 I C -1.074 174.948 176.117 -0.158 0.000 1.077 148 I CA -0.759 60.531 61.300 -0.018 0.000 1.051 148 I CB 1.872 39.889 38.000 0.028 0.000 1.234 148 I HN 0.491 nan 8.210 nan 0.000 0.425 149 L N 5.008 126.125 121.223 -0.176 0.000 2.292 149 L HA 0.428 4.768 4.340 -0.001 0.000 0.284 149 L C -0.570 176.227 176.870 -0.121 0.000 1.065 149 L CA -0.547 54.129 54.840 -0.274 0.000 0.806 149 L CB 1.320 43.263 42.059 -0.193 0.000 1.175 149 L HN 0.607 nan 8.230 nan 0.000 0.431 150 C N 2.303 121.542 119.300 -0.101 0.000 2.330 150 C HA 0.381 4.841 4.460 -0.001 0.000 0.344 150 C C 0.701 175.753 174.990 0.103 0.000 1.273 150 C CA -0.873 58.169 59.018 0.041 0.000 1.879 150 C CB 0.344 28.140 27.740 0.093 0.000 2.376 150 C HN 0.805 nan 8.230 nan 0.000 0.534 151 C N 5.046 124.423 119.300 0.128 0.000 2.466 151 C HA 0.538 4.998 4.460 -0.001 0.000 0.379 151 C C 0.288 175.344 174.990 0.109 0.000 1.251 151 C CA -0.472 58.638 59.018 0.154 0.000 2.263 151 C CB 0.221 28.075 27.740 0.189 0.000 2.511 151 C HN 0.746 nan 8.230 nan 0.000 0.573 152 M N 2.587 122.266 119.600 0.131 0.000 2.205 152 M HA 0.321 4.801 4.480 -0.001 0.000 0.344 152 M C 1.154 177.521 176.300 0.112 0.000 1.085 152 M CA -0.155 55.210 55.300 0.109 0.000 1.001 152 M CB 0.941 33.625 32.600 0.140 0.000 1.626 152 M HN 0.724 nan 8.290 nan 0.000 0.442 153 R N 1.143 121.690 120.500 0.077 0.000 2.133 153 R HA -0.193 4.147 4.340 -0.001 0.000 0.247 153 R C 1.620 178.168 176.300 0.413 0.000 1.151 153 R CA 1.836 58.031 56.100 0.159 0.000 0.971 153 R CB -0.257 30.063 30.300 0.033 0.000 0.866 153 R HN 0.699 nan 8.270 nan 0.000 0.447 154 H N -1.004 118.106 119.070 0.068 0.000 2.539 154 H HA 0.104 4.659 4.556 -0.001 0.000 0.267 154 H C -0.032 175.177 175.328 -0.199 0.000 0.982 154 H CA 0.299 56.340 56.048 -0.010 0.000 1.146 154 H CB 0.469 30.177 29.762 -0.090 0.000 1.382 154 H HN 0.045 nan 8.280 nan 0.000 0.577 155 Q N 0.908 120.305 119.800 -0.671 0.000 2.928 155 Q HA 0.244 4.584 4.340 -0.001 0.000 0.353 155 Q C -2.177 173.489 176.000 -0.556 0.000 0.870 155 Q CA -1.732 53.490 55.803 -0.967 0.000 0.963 155 Q CB 1.767 29.365 28.738 -1.900 0.000 1.419 155 Q HN 0.316 nan 8.270 nan 0.000 0.396 156 P HA -0.190 nan 4.420 nan 0.000 0.218 156 P C 1.421 178.546 177.300 -0.292 0.000 1.146 156 P CA 1.494 64.260 63.100 -0.556 0.000 0.813 156 P CB 0.235 31.518 31.700 -0.695 0.000 0.778 157 S N -2.662 112.847 115.700 -0.319 0.000 2.469 157 S HA -0.152 4.317 4.470 -0.001 0.000 0.238 157 S C 1.409 176.042 174.600 0.055 0.000 0.998 157 S CA 0.671 58.779 58.200 -0.154 0.000 0.957 157 S CB -1.235 61.861 63.200 -0.174 0.000 0.764 157 S HN 0.176 nan 8.310 nan 0.000 0.514 158 W N 1.842 123.021 121.300 -0.202 0.000 2.942 158 W HA 0.451 5.111 4.660 -0.000 0.000 0.263 158 W C 2.378 178.809 176.519 -0.146 0.000 1.296 158 W CA -0.813 56.355 57.345 -0.294 0.000 1.504 158 W CB -1.387 27.618 29.460 -0.759 0.000 1.096 158 W HN 0.281 nan 8.180 nan 0.000 0.639 159 S N 0.487 116.282 115.700 0.158 0.000 2.387 159 S HA -0.190 4.279 4.470 -0.001 0.000 0.230 159 S C 1.993 176.677 174.600 0.141 0.000 1.035 159 S CA 1.955 60.265 58.200 0.184 0.000 1.014 159 S CB -0.422 62.938 63.200 0.266 0.000 0.836 159 S HN 0.142 nan 8.310 nan 0.000 0.466 160 S N 1.001 116.767 115.700 0.110 0.000 2.383 160 S HA -0.064 4.406 4.470 -0.001 0.000 0.227 160 S C 1.840 176.493 174.600 0.088 0.000 1.026 160 S CA 0.789 59.038 58.200 0.082 0.000 0.981 160 S CB -0.213 63.023 63.200 0.060 0.000 0.818 160 S HN 0.537 nan 8.310 nan 0.000 0.472 161 E N 0.473 120.751 120.200 0.129 0.000 2.106 161 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 161 E C 2.022 178.711 176.600 0.148 0.000 0.984 161 E CA 0.911 57.397 56.400 0.143 0.000 0.806 161 E CB -0.082 29.753 29.700 0.225 0.000 0.750 161 E HN 0.242 nan 8.360 nan 0.000 0.458 162 V N 0.616 120.638 119.914 0.180 0.000 2.295 162 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 162 V C 2.262 178.387 176.094 0.052 0.000 1.049 162 V CA 1.508 63.889 62.300 0.134 0.000 1.024 162 V CB -0.347 31.554 31.823 0.130 0.000 0.648 162 V HN 0.196 nan 8.190 nan 0.000 0.447 163 V N -0.128 119.802 119.914 0.028 0.000 2.490 163 V HA -0.176 3.944 4.120 -0.001 0.000 0.250 163 V C 2.579 178.666 176.094 -0.011 0.000 1.061 163 V CA 1.897 64.182 62.300 -0.026 0.000 1.064 163 V CB -0.352 31.444 31.823 -0.046 0.000 0.670 163 V HN 0.582 nan 8.190 nan 0.000 0.461 164 E N -0.363 119.845 120.200 0.014 0.000 2.208 164 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 164 E C 2.029 178.639 176.600 0.017 0.000 0.988 164 E CA 0.815 57.218 56.400 0.005 0.000 0.828 164 E CB -0.237 29.469 29.700 0.011 0.000 0.763 164 E HN 0.428 nan 8.360 nan 0.000 0.478 165 L N 0.347 121.604 121.223 0.056 0.000 2.109 165 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 165 L C 2.380 179.340 176.870 0.150 0.000 1.086 165 L CA 1.064 55.984 54.840 0.133 0.000 0.760 165 L CB -0.867 41.270 42.059 0.130 0.000 0.910 165 L HN 0.147 nan 8.230 nan 0.000 0.437 166 C N -0.705 118.632 119.300 0.062 0.000 2.429 166 C HA -0.175 4.285 4.460 -0.001 0.000 0.277 166 C C 2.688 177.693 174.990 0.025 0.000 1.262 166 C CA 0.599 59.639 59.018 0.036 0.000 1.733 166 C CB -0.739 26.980 27.740 -0.034 0.000 2.010 166 C HN 0.470 nan 8.230 nan 0.000 0.483 167 K N 0.973 121.368 120.400 -0.009 0.000 2.057 167 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 167 K C 2.164 178.732 176.600 -0.053 0.000 1.050 167 K CA 1.183 57.449 56.287 -0.035 0.000 0.935 167 K CB -0.204 32.268 32.500 -0.046 0.000 0.715 167 K HN 0.458 nan 8.250 nan 0.000 0.439 168 K N 0.229 120.576 120.400 -0.087 0.000 2.097 168 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 168 K C 0.651 177.044 176.600 -0.346 0.000 1.049 168 K CA 1.428 57.562 56.287 -0.254 0.000 0.933 168 K CB 0.074 32.341 32.500 -0.389 0.000 0.717 168 K HN 0.141 nan 8.250 nan 0.000 0.442 169 Y N 1.716 122.016 120.300 0.000 0.000 2.658 169 Y HA 0.179 4.729 4.550 -0.001 0.000 0.276 169 Y C -0.263 175.648 175.900 0.019 0.000 1.167 169 Y CA -0.788 57.320 58.100 0.014 0.000 1.230 169 Y CB 0.093 38.567 38.460 0.024 0.000 1.144 169 Y HN 0.023 nan 8.280 nan 0.000 0.529 170 R N 0.065 120.624 120.500 0.098 0.000 2.640 170 R HA -0.009 4.330 4.340 -0.001 0.000 0.270 170 R C 0.451 176.801 176.300 0.084 0.000 1.024 170 R CA 0.733 56.877 56.100 0.073 0.000 1.085 170 R CB 0.507 30.820 30.300 0.023 0.000 0.963 170 R HN 0.372 nan 8.270 nan 0.000 0.426 171 E N 0.231 120.487 120.200 0.093 0.000 4.979 171 E HA -0.349 4.000 4.350 -0.001 0.000 0.189 171 E C 0.163 176.828 176.600 0.108 0.000 1.006 171 E CA 2.268 58.724 56.400 0.094 0.000 2.188 171 E CB -1.116 28.626 29.700 0.069 0.000 1.757 171 E HN 0.837 nan 8.360 nan 0.000 0.479 172 Q N 0.243 120.118 119.800 0.124 0.000 3.223 172 Q HA 0.116 4.455 4.340 -0.001 0.000 0.299 172 Q C 0.551 176.631 176.000 0.133 0.000 1.385 172 Q CA 1.389 57.274 55.803 0.137 0.000 0.942 172 Q CB -0.847 28.005 28.738 0.189 0.000 1.748 172 Q HN 0.580 nan 8.270 nan 0.000 0.523 173 T N -3.612 111.016 114.554 0.123 0.000 11.666 173 T HA -0.217 4.132 4.350 -0.001 0.000 0.399 173 T C 0.171 174.947 174.700 0.126 0.000 1.591 173 T CA 1.046 63.219 62.100 0.122 0.000 2.578 173 T CB -1.917 67.013 68.868 0.103 0.000 2.705 173 T HN 0.247 nan 8.240 nan 0.000 0.852 174 V N 3.938 123.925 119.914 0.123 0.000 2.446 174 V HA 0.485 4.605 4.120 -0.001 0.000 0.276 174 V C 1.930 178.088 176.094 0.107 0.000 1.030 174 V CA 0.348 62.711 62.300 0.106 0.000 1.033 174 V CB 1.002 32.888 31.823 0.104 0.000 0.993 174 V HN 0.986 nan 8.190 nan 0.000 0.477 175 V N 1.666 121.651 119.914 0.118 0.000 3.604 175 V HA 0.828 4.947 4.120 -0.001 0.000 0.277 175 V C 0.496 176.629 176.094 0.065 0.000 1.399 175 V CA 0.644 63.032 62.300 0.147 0.000 1.034 175 V CB 0.065 32.043 31.823 0.257 0.000 0.824 175 V HN 0.919 nan 8.190 nan 0.000 0.439 176 A N -0.088 122.733 122.820 0.003 0.000 2.557 176 A HA 0.844 5.164 4.320 -0.001 0.000 0.292 176 A C -1.638 175.877 177.584 -0.116 0.000 1.139 176 A CA -0.422 51.526 52.037 -0.150 0.000 0.665 176 A CB 1.730 20.566 19.000 -0.274 0.000 1.285 176 A HN 0.413 nan 8.150 nan 0.000 0.433 177 I N 0.135 120.596 120.570 -0.183 0.000 2.646 177 I HA 0.652 4.822 4.170 -0.001 0.000 0.299 177 I C -1.340 174.749 176.117 -0.046 0.000 1.036 177 I CA -0.390 60.812 61.300 -0.162 0.000 1.074 177 I CB 1.886 39.686 38.000 -0.334 0.000 1.258 177 I HN 0.812 nan 8.210 nan 0.000 0.430 178 D N 5.492 125.932 120.400 0.067 0.000 2.531 178 D HA 0.515 5.155 4.640 -0.001 0.000 0.244 178 D C -1.808 174.660 176.300 0.281 0.000 1.090 178 D CA -0.401 53.725 54.000 0.209 0.000 0.989 178 D CB 2.256 43.147 40.800 0.152 0.000 1.433 178 D HN 0.481 nan 8.370 nan 0.000 0.492 179 L N 1.543 122.933 121.223 0.278 0.000 2.446 179 L HA 0.769 5.109 4.340 -0.001 0.000 0.268 179 L C -1.272 175.668 176.870 0.116 0.000 0.975 179 L CA -0.341 54.568 54.840 0.115 0.000 0.848 179 L CB 0.970 42.995 42.059 -0.057 0.000 1.225 179 L HN 0.637 nan 8.230 nan 0.000 0.410 180 A N 3.052 125.870 122.820 -0.004 0.000 2.437 180 A HA 1.040 5.360 4.320 -0.001 0.000 0.288 180 A C 0.008 177.521 177.584 -0.119 0.000 1.201 180 A CA 0.019 51.926 52.037 -0.217 0.000 0.795 180 A CB 1.700 20.543 19.000 -0.262 0.000 1.359 180 A HN 1.160 nan 8.150 nan 0.000 0.435 181 G N -0.514 108.198 108.800 -0.148 0.000 2.352 181 G HA2 0.274 4.234 3.960 -0.001 0.000 0.324 181 G HA3 0.274 4.234 3.960 -0.001 0.000 0.324 181 G C -0.989 173.877 174.900 -0.056 0.000 1.249 181 G CA 0.017 45.075 45.100 -0.070 0.000 1.053 181 G HN 1.273 nan 8.290 nan 0.000 0.492 182 D N 0.156 120.527 120.400 -0.049 0.000 2.358 182 D HA 0.339 4.978 4.640 -0.001 0.000 0.258 182 D C 1.225 177.500 176.300 -0.042 0.000 1.223 182 D CA 0.532 54.507 54.000 -0.042 0.000 0.886 182 D CB 1.100 41.872 40.800 -0.047 0.000 1.120 182 D HN 0.554 nan 8.370 nan 0.000 0.482 183 E N 1.829 121.999 120.200 -0.049 0.000 2.299 183 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 183 E C 1.256 177.808 176.600 -0.081 0.000 0.998 183 E CA 0.731 57.093 56.400 -0.063 0.000 0.851 183 E CB 0.229 29.898 29.700 -0.050 0.000 0.795 183 E HN 0.631 nan 8.360 nan 0.000 0.492 184 T N -1.017 113.494 114.554 -0.072 0.000 3.113 184 T HA 0.054 4.403 4.350 -0.001 0.000 0.263 184 T C 0.993 175.657 174.700 -0.061 0.000 1.143 184 T CA -0.095 61.963 62.100 -0.070 0.000 1.090 184 T CB -0.400 68.432 68.868 -0.060 0.000 0.922 184 T HN 0.038 nan 8.240 nan 0.000 0.521 185 I N 2.645 123.179 120.570 -0.060 0.000 2.581 185 I HA 0.068 4.238 4.170 -0.001 0.000 0.285 185 I C 0.784 176.838 176.117 -0.106 0.000 1.129 185 I CA -0.173 61.098 61.300 -0.049 0.000 1.397 185 I CB 0.321 38.310 38.000 -0.017 0.000 1.399 185 I HN 0.382 nan 8.210 nan 0.000 0.537 186 E N 5.781 125.941 120.200 -0.068 0.000 2.480 186 E HA 0.048 4.397 4.350 -0.001 0.000 0.258 186 E C 1.207 177.708 176.600 -0.165 0.000 0.984 186 E CA 0.704 57.053 56.400 -0.085 0.000 0.930 186 E CB 0.424 30.106 29.700 -0.030 0.000 0.936 186 E HN 0.887 nan 8.360 nan 0.000 0.466 187 G N 3.335 112.011 108.800 -0.206 0.000 2.180 187 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.263 187 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.263 187 G C 0.945 175.399 174.900 -0.744 0.000 0.989 187 G CA 1.040 45.964 45.100 -0.294 0.000 0.692 187 G HN 0.762 nan 8.290 nan 0.000 0.526 188 S N -0.305 114.874 115.700 -0.869 0.000 2.383 188 S HA -0.100 4.370 4.470 -0.001 0.000 0.229 188 S C 2.302 176.545 174.600 -0.596 0.000 1.030 188 S CA 2.004 59.454 58.200 -1.251 0.000 1.002 188 S CB -0.443 62.459 63.200 -0.496 0.000 0.829 188 S HN 0.682 nan 8.310 nan 0.000 0.467 189 S N 1.906 117.401 115.700 -0.343 0.000 2.399 189 S HA 0.128 4.598 4.470 -0.001 0.000 0.231 189 S C 1.482 176.010 174.600 -0.120 0.000 1.022 189 S CA 0.909 58.993 58.200 -0.194 0.000 0.983 189 S CB -0.337 62.766 63.200 -0.162 0.000 0.803 189 S HN 0.384 nan 8.310 nan 0.000 0.480 190 L N 0.423 121.551 121.223 -0.158 0.000 2.591 190 L HA 0.275 4.614 4.340 -0.001 0.000 0.228 190 L C -0.133 176.790 176.870 0.088 0.000 1.133 190 L CA 0.279 55.094 54.840 -0.041 0.000 0.880 190 L CB -1.599 40.436 42.059 -0.041 0.000 1.033 190 L HN 0.198 nan 8.230 nan 0.000 0.450 191 F N 2.255 122.217 119.950 0.021 0.000 2.612 191 F HA 0.093 4.619 4.527 -0.001 0.000 0.389 191 F C -0.695 175.057 175.800 -0.079 0.000 1.055 191 F CA -2.211 55.752 58.000 -0.063 0.000 1.232 191 F CB -0.350 38.547 39.000 -0.171 0.000 1.044 191 F HN -0.055 nan 8.300 nan 0.000 0.560 192 P HA -0.199 nan 4.420 nan 0.000 0.218 192 P C 1.715 179.022 177.300 0.013 0.000 1.154 192 P CA 2.235 65.358 63.100 0.039 0.000 0.872 192 P CB 0.114 31.812 31.700 -0.003 0.000 0.790 193 G N -1.239 107.516 108.800 -0.074 0.000 2.418 193 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 193 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 193 G C 1.364 176.275 174.900 0.019 0.000 1.158 193 G CA 0.841 45.881 45.100 -0.099 0.000 0.771 193 G HN 0.327 nan 8.290 nan 0.000 0.545 194 H N -0.416 118.722 119.070 0.113 0.000 2.333 194 H HA 0.027 4.582 4.556 -0.001 0.000 0.302 194 H C 2.771 178.172 175.328 0.123 0.000 1.075 194 H CA 1.011 57.129 56.048 0.118 0.000 1.348 194 H CB -0.939 28.854 29.762 0.051 0.000 1.393 194 H HN 0.177 nan 8.280 nan 0.000 0.509 195 V N 0.995 121.026 119.914 0.195 0.000 2.332 195 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 195 V C 2.387 178.572 176.094 0.153 0.000 1.055 195 V CA 2.348 64.726 62.300 0.130 0.000 1.038 195 V CB -0.325 31.546 31.823 0.080 0.000 0.651 195 V HN 0.385 nan 8.190 nan 0.000 0.450 196 Q N -0.801 119.076 119.800 0.127 0.000 2.172 196 Q HA -0.070 4.270 4.340 -0.001 0.000 0.200 196 Q C 2.164 178.235 176.000 0.118 0.000 0.964 196 Q CA 1.494 57.356 55.803 0.099 0.000 0.855 196 Q CB -0.271 28.503 28.738 0.060 0.000 0.918 196 Q HN 0.754 nan 8.270 nan 0.000 0.444 197 A N -0.394 122.530 122.820 0.173 0.000 1.930 197 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 197 A C 1.519 179.166 177.584 0.105 0.000 1.175 197 A CA 1.039 53.164 52.037 0.146 0.000 0.627 197 A CB -0.667 18.458 19.000 0.208 0.000 0.815 197 A HN 0.502 nan 8.150 nan 0.000 0.443 198 Y N -0.274 120.051 120.300 0.042 0.000 2.337 198 Y HA 0.067 4.617 4.550 -0.000 0.000 0.293 198 Y C 2.841 178.746 175.900 0.007 0.000 1.123 198 Y CA 0.431 58.543 58.100 0.021 0.000 1.201 198 Y CB -0.506 37.971 38.460 0.028 0.000 1.011 198 Y HN 0.320 nan 8.280 nan 0.000 0.545 199 A N -0.120 122.791 122.820 0.153 0.000 1.933 199 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 199 A C 2.083 179.684 177.584 0.029 0.000 1.175 199 A CA 1.982 54.066 52.037 0.078 0.000 0.628 199 A CB -0.537 18.504 19.000 0.067 0.000 0.814 199 A HN 0.391 nan 8.150 nan 0.000 0.444 200 E N 0.255 120.466 120.200 0.018 0.000 2.152 200 E HA 0.020 4.369 4.350 -0.001 0.000 0.192 200 E C 1.922 178.488 176.600 -0.056 0.000 0.983 200 E CA 1.344 57.735 56.400 -0.015 0.000 0.818 200 E CB -0.429 29.265 29.700 -0.009 0.000 0.758 200 E HN 0.452 nan 8.360 nan 0.000 0.467 201 A N 0.086 122.847 122.820 -0.098 0.000 1.902 201 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 201 A C 2.462 179.966 177.584 -0.133 0.000 1.181 201 A CA 1.582 53.520 52.037 -0.164 0.000 0.623 201 A CB -0.764 18.056 19.000 -0.301 0.000 0.818 201 A HN 0.201 nan 8.150 nan 0.000 0.443 202 V N 0.276 120.140 119.914 -0.083 0.000 2.343 202 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 202 V C 2.544 178.602 176.094 -0.060 0.000 1.051 202 V CA 2.371 64.635 62.300 -0.061 0.000 1.036 202 V CB -0.596 31.220 31.823 -0.012 0.000 0.654 202 V HN 0.713 nan 8.190 nan 0.000 0.451 203 K N -0.203 120.170 120.400 -0.045 0.000 2.211 203 K HA -0.093 4.227 4.320 -0.001 0.000 0.203 203 K C 1.759 178.327 176.600 -0.053 0.000 1.050 203 K CA 1.530 57.793 56.287 -0.039 0.000 0.945 203 K CB -0.025 32.460 32.500 -0.025 0.000 0.732 203 K HN 0.436 nan 8.250 nan 0.000 0.451 204 S N -0.527 115.130 115.700 -0.071 0.000 2.557 204 S HA 0.176 4.646 4.470 -0.001 0.000 0.223 204 S C 0.503 175.039 174.600 -0.107 0.000 0.969 204 S CA 0.306 58.460 58.200 -0.078 0.000 0.927 204 S CB 1.101 64.257 63.200 -0.073 0.000 0.806 204 S HN 0.604 nan 8.310 nan 0.000 0.489 205 G N 1.554 110.274 108.800 -0.134 0.000 2.198 205 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.260 205 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.260 205 G C -0.007 174.722 174.900 -0.285 0.000 1.025 205 G CA 0.077 45.059 45.100 -0.198 0.000 0.769 205 G HN 0.420 nan 8.290 nan 0.000 0.507 206 V N 0.970 120.729 119.914 -0.257 0.000 2.406 206 V HA 0.366 4.486 4.120 -0.001 0.000 0.272 206 V C 1.057 176.928 176.094 -0.372 0.000 1.043 206 V CA -0.802 61.333 62.300 -0.274 0.000 0.915 206 V CB 0.819 32.517 31.823 -0.207 0.000 0.988 206 V HN 0.465 nan 8.190 nan 0.000 0.466 207 H N 3.954 122.790 119.070 -0.390 0.000 2.836 207 H HA 0.403 4.959 4.556 -0.001 0.000 0.368 207 H C 0.270 175.181 175.328 -0.694 0.000 1.164 207 H CA 0.466 56.102 56.048 -0.687 0.000 1.425 207 H CB 0.462 29.416 29.762 -1.347 0.000 1.414 207 H HN 0.535 nan 8.280 nan 0.000 0.614 208 R N 0.638 120.880 120.500 -0.430 0.000 2.628 208 R HA 0.446 4.785 4.340 -0.001 0.000 0.288 208 R C -1.003 175.391 176.300 0.158 0.000 0.980 208 R CA -0.727 55.293 56.100 -0.134 0.000 0.891 208 R CB 2.345 32.663 30.300 0.031 0.000 1.188 208 R HN 0.540 nan 8.270 nan 0.000 0.450 209 T N 1.037 115.744 114.554 0.255 0.000 2.903 209 T HA 0.666 5.016 4.350 -0.001 0.000 0.299 209 T C -1.544 173.323 174.700 0.279 0.000 1.093 209 T CA -0.552 61.729 62.100 0.302 0.000 1.002 209 T CB 1.612 70.678 68.868 0.330 0.000 1.127 209 T HN 0.211 nan 8.240 nan 0.000 0.488 210 V N 3.405 123.431 119.914 0.187 0.000 2.851 210 V HA 0.378 4.497 4.120 -0.001 0.000 0.307 210 V C -1.113 175.076 176.094 0.159 0.000 1.129 210 V CA -0.991 61.403 62.300 0.158 0.000 0.932 210 V CB 1.918 33.752 31.823 0.019 0.000 1.024 210 V HN 1.002 nan 8.190 nan 0.000 0.426 211 H N 2.904 122.048 119.070 0.124 0.000 2.878 211 H HA 0.688 5.244 4.556 -0.001 0.000 0.290 211 H C 0.283 175.673 175.328 0.103 0.000 1.065 211 H CA 1.009 57.176 56.048 0.200 0.000 1.477 211 H CB 0.913 30.831 29.762 0.261 0.000 1.484 211 H HN 0.979 nan 8.280 nan 0.000 0.504 212 A N 1.929 124.858 122.820 0.181 0.000 2.540 212 A HA 0.546 4.866 4.320 -0.001 0.000 0.297 212 A C 0.800 178.431 177.584 0.078 0.000 1.056 212 A CA -0.225 51.865 52.037 0.089 0.000 0.700 212 A CB 0.814 19.839 19.000 0.042 0.000 1.280 212 A HN 0.982 nan 8.150 nan 0.000 0.398 213 G N 1.008 109.833 108.800 0.041 0.000 2.157 213 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.248 213 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.248 213 G C 0.729 175.698 174.900 0.116 0.000 0.979 213 G CA 1.070 46.219 45.100 0.082 0.000 0.650 213 G HN 1.060 nan 8.290 nan 0.000 0.529 214 E N -0.805 119.398 120.200 0.006 0.000 2.028 214 E HA 0.158 4.508 4.350 -0.001 0.000 0.190 214 E C 2.221 178.850 176.600 0.048 0.000 0.984 214 E CA 1.775 58.154 56.400 -0.036 0.000 0.800 214 E CB 0.027 29.572 29.700 -0.258 0.000 0.758 214 E HN 0.752 nan 8.360 nan 0.000 0.448 215 V N -0.451 119.375 119.914 -0.147 0.000 3.497 215 V HA 0.353 4.473 4.120 -0.001 0.000 0.272 215 V C 0.711 176.528 176.094 -0.460 0.000 1.474 215 V CA 0.556 62.713 62.300 -0.239 0.000 1.025 215 V CB 0.871 32.614 31.823 -0.134 0.000 0.820 215 V HN 0.272 nan 8.190 nan 0.000 0.437 216 G N 1.148 109.730 108.800 -0.363 0.000 2.599 216 G HA2 0.412 4.372 3.960 -0.001 0.000 0.264 216 G HA3 0.412 4.372 3.960 -0.001 0.000 0.264 216 G C 0.252 174.920 174.900 -0.388 0.000 1.200 216 G CA 0.504 45.429 45.100 -0.292 0.000 0.896 216 G HN 0.725 nan 8.290 nan 0.000 0.536 217 S N -0.663 114.928 115.700 -0.183 0.000 2.634 217 S HA 0.421 4.890 4.470 -0.001 0.000 0.261 217 S C 1.816 176.433 174.600 0.029 0.000 1.271 217 S CA 0.293 58.462 58.200 -0.052 0.000 0.985 217 S CB 1.193 64.387 63.200 -0.010 0.000 0.968 217 S HN 1.363 nan 8.310 nan 0.000 0.568 218 A N 0.983 123.863 122.820 0.101 0.000 2.131 218 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 218 A C 2.130 179.754 177.584 0.068 0.000 1.158 218 A CA 1.581 53.686 52.037 0.112 0.000 0.665 218 A CB -1.219 17.850 19.000 0.114 0.000 0.795 218 A HN 0.916 nan 8.150 nan 0.000 0.460 219 N N 0.424 119.145 118.700 0.036 0.000 2.244 219 N HA -0.114 4.626 4.740 -0.001 0.000 0.183 219 N C 1.496 177.004 175.510 -0.003 0.000 1.016 219 N CA 1.693 54.752 53.050 0.014 0.000 0.866 219 N CB -0.095 38.392 38.487 -0.000 0.000 0.980 219 N HN 0.262 nan 8.380 nan 0.000 0.430 220 V N 0.668 120.573 119.914 -0.015 0.000 2.667 220 V HA -0.110 4.009 4.120 -0.001 0.000 0.252 220 V C 2.510 178.596 176.094 -0.013 0.000 1.065 220 V CA 0.763 63.042 62.300 -0.034 0.000 1.083 220 V CB -0.177 31.615 31.823 -0.051 0.000 0.692 220 V HN 0.081 nan 8.190 nan 0.000 0.468 221 V N 0.133 120.061 119.914 0.023 0.000 2.307 221 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 221 V C 2.425 178.536 176.094 0.028 0.000 1.045 221 V CA 2.359 64.685 62.300 0.043 0.000 1.024 221 V CB -0.629 31.256 31.823 0.104 0.000 0.651 221 V HN 0.509 nan 8.190 nan 0.000 0.449 222 K N 0.207 120.629 120.400 0.035 0.000 2.063 222 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 222 K C 2.065 178.668 176.600 0.005 0.000 1.048 222 K CA 1.858 58.162 56.287 0.028 0.000 0.928 222 K CB -0.147 32.372 32.500 0.033 0.000 0.713 222 K HN 0.604 nan 8.250 nan 0.000 0.442 223 E N -0.447 119.745 120.200 -0.013 0.000 2.150 223 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 223 E C 1.922 178.491 176.600 -0.052 0.000 0.985 223 E CA 0.828 57.208 56.400 -0.034 0.000 0.814 223 E CB -0.057 29.610 29.700 -0.054 0.000 0.752 223 E HN 0.422 nan 8.360 nan 0.000 0.466 224 A N 0.976 123.765 122.820 -0.051 0.000 1.930 224 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 224 A C 2.450 180.013 177.584 -0.036 0.000 1.175 224 A CA 0.968 52.962 52.037 -0.071 0.000 0.627 224 A CB -0.359 18.612 19.000 -0.049 0.000 0.815 224 A HN 0.102 nan 8.150 nan 0.000 0.443 225 V N 0.316 120.223 119.914 -0.011 0.000 2.379 225 V HA -0.130 3.990 4.120 -0.001 0.000 0.243 225 V C 1.931 178.034 176.094 0.015 0.000 1.035 225 V CA 2.018 64.322 62.300 0.007 0.000 1.035 225 V CB -0.599 31.230 31.823 0.010 0.000 0.673 225 V HN 0.485 nan 8.190 nan 0.000 0.457 226 D N -0.449 119.957 120.400 0.010 0.000 2.213 226 D HA -0.054 4.585 4.640 -0.001 0.000 0.205 226 D C 2.130 178.438 176.300 0.012 0.000 0.961 226 D CA 1.479 55.488 54.000 0.014 0.000 0.853 226 D CB 0.061 40.870 40.800 0.014 0.000 0.967 226 D HN 0.387 nan 8.370 nan 0.000 0.496 227 T N 0.560 115.114 114.554 -0.000 0.000 2.988 227 T HA 0.060 4.410 4.350 -0.001 0.000 0.240 227 T C 1.778 176.481 174.700 0.005 0.000 1.014 227 T CA 0.106 62.206 62.100 0.000 0.000 1.155 227 T CB 0.171 69.031 68.868 -0.014 0.000 0.872 227 T HN -0.063 nan 8.240 nan 0.000 0.440 228 L N 1.178 122.378 121.223 -0.038 0.000 2.478 228 L HA 0.265 4.605 4.340 -0.001 0.000 0.223 228 L C 0.739 177.670 176.870 0.100 0.000 1.140 228 L CA 0.806 55.613 54.840 -0.055 0.000 0.842 228 L CB -0.762 41.080 42.059 -0.362 0.000 0.953 228 L HN 0.247 nan 8.230 nan 0.000 0.452 229 K N -0.093 120.347 120.400 0.066 0.000 3.148 229 K HA -0.213 4.106 4.320 -0.001 0.000 0.267 229 K C 0.538 177.213 176.600 0.125 0.000 0.996 229 K CA 0.662 57.001 56.287 0.085 0.000 0.737 229 K CB -2.197 30.353 32.500 0.084 0.000 1.308 229 K HN 0.320 nan 8.250 nan 0.000 0.470 230 T N -0.035 114.589 114.554 0.116 0.000 2.898 230 T HA 0.068 4.418 4.350 -0.001 0.000 0.301 230 T C 1.237 176.014 174.700 0.128 0.000 1.049 230 T CA 0.008 62.201 62.100 0.156 0.000 1.095 230 T CB 0.727 69.666 68.868 0.119 0.000 0.976 230 T HN 0.346 nan 8.240 nan 0.000 0.539 231 E N 1.795 122.104 120.200 0.182 0.000 2.389 231 E HA 0.174 4.523 4.350 -0.001 0.000 0.199 231 E C 0.538 177.249 176.600 0.184 0.000 0.978 231 E CA 0.265 56.787 56.400 0.204 0.000 0.912 231 E CB 0.582 30.476 29.700 0.324 0.000 0.907 231 E HN 0.443 nan 8.360 nan 0.000 0.494 232 R N 0.211 120.829 120.500 0.198 0.000 2.799 232 R HA 0.545 4.884 4.340 -0.001 0.000 0.270 232 R C -1.152 175.172 176.300 0.040 0.000 1.010 232 R CA -0.728 55.437 56.100 0.109 0.000 0.916 232 R CB 1.717 32.109 30.300 0.155 0.000 1.228 232 R HN -0.105 nan 8.270 nan 0.000 0.469 233 L N 0.468 121.644 121.223 -0.078 0.000 2.341 233 L HA 0.505 4.845 4.340 -0.001 0.000 0.278 233 L C 0.475 177.328 176.870 -0.029 0.000 1.005 233 L CA -0.844 53.944 54.840 -0.085 0.000 0.818 233 L CB 2.162 44.075 42.059 -0.242 0.000 1.259 233 L HN 0.770 nan 8.230 nan 0.000 0.418 234 G N 0.995 109.783 108.800 -0.020 0.000 2.351 234 G HA2 0.398 4.358 3.960 -0.001 0.000 0.287 234 G HA3 0.398 4.358 3.960 -0.001 0.000 0.287 234 G C 0.271 175.067 174.900 -0.174 0.000 1.159 234 G CA 0.188 45.215 45.100 -0.122 0.000 0.929 234 G HN 0.929 nan 8.290 nan 0.000 0.435 235 H N 2.272 121.219 119.070 -0.206 0.000 4.092 235 H HA -0.323 4.232 4.556 -0.000 0.000 0.085 235 H C 2.191 177.229 175.328 -0.484 0.000 0.610 235 H CA 2.110 57.779 56.048 -0.631 0.000 1.286 235 H CB -1.477 27.832 29.762 -0.754 0.000 1.283 235 H HN 1.937 nan 8.280 nan 0.000 0.861 236 G N 1.016 109.748 108.800 -0.114 0.000 2.187 236 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.261 236 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.261 236 G C 0.573 175.657 174.900 0.306 0.000 1.000 236 G CA 1.355 46.572 45.100 0.193 0.000 0.718 236 G HN 0.565 nan 8.290 nan 0.000 0.519 237 Y N -0.441 120.066 120.300 0.345 0.000 2.207 237 Y HA -0.071 4.479 4.550 -0.001 0.000 0.287 237 Y C 2.445 178.364 175.900 0.033 0.000 1.156 237 Y CA 1.536 59.707 58.100 0.117 0.000 1.182 237 Y CB -0.808 37.637 38.460 -0.025 0.000 0.979 237 Y HN 0.525 nan 8.280 nan 0.000 0.521 238 H N -0.960 118.212 119.070 0.171 0.000 2.562 238 H HA 0.024 4.580 4.556 -0.001 0.000 0.274 238 H C 1.653 177.034 175.328 0.087 0.000 1.038 238 H CA 0.924 57.027 56.048 0.092 0.000 1.161 238 H CB -0.378 29.425 29.762 0.067 0.000 1.318 238 H HN 0.217 nan 8.280 nan 0.000 0.617 239 T N -0.006 114.682 114.554 0.223 0.000 2.951 239 T HA -0.031 4.318 4.350 -0.001 0.000 0.268 239 T C 1.884 176.627 174.700 0.071 0.000 1.073 239 T CA 0.510 62.741 62.100 0.218 0.000 1.134 239 T CB 0.001 69.109 68.868 0.399 0.000 0.884 239 T HN 0.365 nan 8.240 nan 0.000 0.479 240 L N 0.939 122.102 121.223 -0.099 0.000 2.549 240 L HA 0.005 4.344 4.340 -0.001 0.000 0.229 240 L C 2.229 179.033 176.870 -0.109 0.000 1.158 240 L CA 0.943 55.614 54.840 -0.281 0.000 0.842 240 L CB -0.519 41.320 42.059 -0.366 0.000 0.952 240 L HN 0.368 nan 8.230 nan 0.000 0.452 241 E N -0.899 119.289 120.200 -0.020 0.000 2.385 241 E HA -0.052 4.297 4.350 -0.001 0.000 0.194 241 E C 0.389 177.015 176.600 0.044 0.000 1.013 241 E CA 0.178 56.585 56.400 0.012 0.000 0.866 241 E CB 0.285 30.015 29.700 0.048 0.000 0.832 241 E HN 0.216 nan 8.360 nan 0.000 0.500 242 D N 1.036 121.481 120.400 0.074 0.000 2.462 242 D HA 0.024 4.664 4.640 -0.001 0.000 0.249 242 D C 0.976 177.356 176.300 0.133 0.000 1.117 242 D CA -0.053 54.003 54.000 0.092 0.000 0.900 242 D CB 1.122 41.983 40.800 0.100 0.000 1.039 242 D HN -0.010 nan 8.370 nan 0.000 0.516 243 T N 0.147 114.773 114.554 0.120 0.000 2.720 243 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 243 T C 1.715 176.516 174.700 0.169 0.000 1.037 243 T CA 1.515 63.717 62.100 0.169 0.000 1.144 243 T CB -0.363 68.577 68.868 0.121 0.000 0.864 243 T HN 0.240 nan 8.240 nan 0.000 0.444 244 T N 2.238 116.860 114.554 0.113 0.000 2.821 244 T HA 0.052 4.402 4.350 -0.001 0.000 0.267 244 T C 1.811 176.572 174.700 0.102 0.000 1.046 244 T CA 1.187 63.339 62.100 0.088 0.000 1.139 244 T CB -0.514 68.391 68.868 0.062 0.000 0.871 244 T HN 0.271 nan 8.240 nan 0.000 0.454 245 L N 0.345 121.644 121.223 0.127 0.000 2.017 245 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 245 L C 2.112 179.106 176.870 0.206 0.000 1.073 245 L CA 1.626 56.551 54.840 0.141 0.000 0.745 245 L CB -0.828 41.316 42.059 0.143 0.000 0.894 245 L HN 0.367 nan 8.230 nan 0.000 0.432 246 Y N 0.120 120.481 120.300 0.100 0.000 2.128 246 Y HA -0.323 4.226 4.550 -0.000 0.000 0.284 246 Y C 2.370 178.323 175.900 0.088 0.000 1.154 246 Y CA 1.877 60.045 58.100 0.114 0.000 1.149 246 Y CB -0.085 38.429 38.460 0.090 0.000 0.976 246 Y HN 0.362 nan 8.280 nan 0.000 0.505 247 N N 0.547 119.234 118.700 -0.022 0.000 2.166 247 N HA -0.196 4.544 4.740 -0.001 0.000 0.186 247 N C 1.904 177.370 175.510 -0.074 0.000 1.019 247 N CA 1.547 54.516 53.050 -0.136 0.000 0.856 247 N CB -0.505 37.959 38.487 -0.038 0.000 0.993 247 N HN 0.447 nan 8.380 nan 0.000 0.426 248 R N 0.502 121.003 120.500 0.001 0.000 2.075 248 R HA -0.018 4.322 4.340 -0.001 0.000 0.232 248 R C 1.707 178.016 176.300 0.016 0.000 1.126 248 R CA 0.877 56.985 56.100 0.014 0.000 0.963 248 R CB -0.210 30.112 30.300 0.037 0.000 0.858 248 R HN -0.012 nan 8.270 nan 0.000 0.435 249 L N 1.089 122.340 121.223 0.047 0.000 2.141 249 L HA -0.047 4.293 4.340 -0.001 0.000 0.209 249 L C 2.326 179.225 176.870 0.048 0.000 1.094 249 L CA 1.640 56.526 54.840 0.078 0.000 0.763 249 L CB -0.555 41.630 42.059 0.210 0.000 0.908 249 L HN 0.184 nan 8.230 nan 0.000 0.437 250 R N -1.436 119.027 120.500 -0.061 0.000 2.090 250 R HA -0.158 4.182 4.340 -0.001 0.000 0.228 250 R C 2.187 178.456 176.300 -0.051 0.000 1.110 250 R CA 0.856 56.891 56.100 -0.110 0.000 0.973 250 R CB -0.237 29.884 30.300 -0.298 0.000 0.869 250 R HN 0.250 nan 8.270 nan 0.000 0.440 251 Q N 1.261 121.033 119.800 -0.046 0.000 2.084 251 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 251 Q C 1.205 177.206 176.000 0.001 0.000 0.978 251 Q CA 1.643 57.433 55.803 -0.021 0.000 0.844 251 Q CB 0.134 28.863 28.738 -0.016 0.000 0.898 251 Q HN 0.310 nan 8.270 nan 0.000 0.426 252 E N -0.405 119.801 120.200 0.010 0.000 2.511 252 E HA -0.055 4.295 4.350 -0.001 0.000 0.196 252 E C -0.028 176.590 176.600 0.030 0.000 1.066 252 E CA 0.359 56.772 56.400 0.021 0.000 0.871 252 E CB -0.001 29.712 29.700 0.023 0.000 0.863 252 E HN 0.422 nan 8.360 nan 0.000 0.520 253 N N 0.551 119.271 118.700 0.034 0.000 2.747 253 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 253 N C -0.354 175.196 175.510 0.066 0.000 1.107 253 N CA 0.484 53.566 53.050 0.054 0.000 0.707 253 N CB -1.319 37.198 38.487 0.050 0.000 1.054 253 N HN 0.123 nan 8.380 nan 0.000 0.555 254 M N 1.060 120.685 119.600 0.042 0.000 2.250 254 M HA 0.161 4.640 4.480 -0.001 0.000 0.337 254 M C 0.123 176.401 176.300 -0.036 0.000 1.161 254 M CA 0.140 55.418 55.300 -0.036 0.000 1.088 254 M CB 0.338 32.843 32.600 -0.160 0.000 1.639 254 M HN 0.289 nan 8.290 nan 0.000 0.447 255 H N 3.829 122.814 119.070 -0.140 0.000 2.527 255 H HA 0.482 5.038 4.556 -0.001 0.000 0.321 255 H C -1.710 173.505 175.328 -0.189 0.000 1.087 255 H CA -0.203 55.810 56.048 -0.059 0.000 1.337 255 H CB 0.407 30.142 29.762 -0.045 0.000 1.440 255 H HN 0.615 nan 8.280 nan 0.000 0.490 256 F N 2.881 122.537 119.950 -0.491 0.000 2.427 256 F HA 0.229 4.756 4.527 -0.001 0.000 0.346 256 F C 0.263 175.921 175.800 -0.237 0.000 1.120 256 F CA -0.722 57.136 58.000 -0.238 0.000 1.033 256 F CB 1.381 40.278 39.000 -0.170 0.000 1.126 256 F HN 0.571 nan 8.300 nan 0.000 0.462 257 E N 4.798 125.055 120.200 0.096 0.000 1.936 257 E HA 0.299 4.649 4.350 -0.001 0.000 0.267 257 E C -0.453 176.171 176.600 0.041 0.000 1.076 257 E CA -0.142 56.335 56.400 0.128 0.000 0.870 257 E CB 0.614 30.411 29.700 0.163 0.000 1.093 257 E HN 0.479 nan 8.360 nan 0.000 0.411 258 I N 2.059 122.756 120.570 0.212 0.000 2.472 258 I HA 0.161 4.330 4.170 -0.001 0.000 0.290 258 I C -0.127 176.095 176.117 0.175 0.000 1.016 258 I CA -0.688 60.789 61.300 0.294 0.000 1.348 258 I CB 1.093 39.313 38.000 0.367 0.000 1.417 258 I HN 0.511 nan 8.210 nan 0.000 0.521 259 C N 6.985 126.437 119.300 0.254 0.000 3.002 259 C HA 0.253 4.713 4.460 -0.001 0.000 0.248 259 C C -1.348 173.724 174.990 0.137 0.000 1.153 259 C CA -0.949 58.171 59.018 0.170 0.000 1.502 259 C CB 0.145 28.001 27.740 0.194 0.000 1.805 259 C HN 0.600 nan 8.230 nan 0.000 0.450 260 P HA -0.169 nan 4.420 nan 0.000 0.213 260 P C 1.839 179.150 177.300 0.018 0.000 1.170 260 P CA 1.357 64.360 63.100 -0.162 0.000 0.898 260 P CB 0.016 31.472 31.700 -0.407 0.000 0.787 261 W N 0.465 121.690 121.300 -0.125 0.000 2.335 261 W HA -0.211 4.449 4.660 -0.001 0.000 0.311 261 W C 2.414 178.840 176.519 -0.154 0.000 1.213 261 W CA 1.931 59.235 57.345 -0.067 0.000 1.274 261 W CB -0.681 28.750 29.460 -0.048 0.000 1.148 261 W HN -0.004 nan 8.180 nan 0.000 0.498 262 S N 0.802 116.287 115.700 -0.358 0.000 2.353 262 S HA -0.269 4.201 4.470 -0.001 0.000 0.222 262 S C 2.199 176.521 174.600 -0.463 0.000 1.035 262 S CA 3.001 60.655 58.200 -0.910 0.000 1.025 262 S CB -1.005 61.887 63.200 -0.514 0.000 0.902 262 S HN 0.416 nan 8.310 nan 0.000 0.440 263 S N -0.116 115.507 115.700 -0.129 0.000 2.402 263 S HA -0.218 4.252 4.470 -0.001 0.000 0.233 263 S C 1.779 176.367 174.600 -0.020 0.000 1.030 263 S CA 1.474 59.649 58.200 -0.042 0.000 1.003 263 S CB -1.103 62.036 63.200 -0.101 0.000 0.813 263 S HN 0.792 nan 8.310 nan 0.000 0.477 264 Y N 2.176 122.433 120.300 -0.071 0.000 2.130 264 Y HA 0.116 4.665 4.550 -0.001 0.000 0.287 264 Y C 2.149 177.901 175.900 -0.247 0.000 1.124 264 Y CA 1.337 59.421 58.100 -0.027 0.000 1.118 264 Y CB -0.498 37.941 38.460 -0.035 0.000 0.994 264 Y HN 0.173 nan 8.280 nan 0.000 0.497 265 L N 0.208 121.050 121.223 -0.635 0.000 2.079 265 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 265 L C 2.583 179.246 176.870 -0.346 0.000 1.081 265 L CA 2.165 56.677 54.840 -0.546 0.000 0.752 265 L CB -1.100 40.758 42.059 -0.335 0.000 0.896 265 L HN 0.498 nan 8.230 nan 0.000 0.433 266 T N -3.901 110.487 114.554 -0.277 0.000 3.023 266 T HA 0.076 4.426 4.350 -0.001 0.000 0.266 266 T C 1.530 176.087 174.700 -0.239 0.000 1.093 266 T CA 0.819 62.792 62.100 -0.211 0.000 1.129 266 T CB 0.299 69.028 68.868 -0.231 0.000 0.899 266 T HN 0.523 nan 8.240 nan 0.000 0.491 267 G N 0.621 109.243 108.800 -0.297 0.000 2.175 267 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.244 267 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.244 267 G C 1.228 176.029 174.900 -0.165 0.000 0.982 267 G CA 0.391 45.327 45.100 -0.273 0.000 0.641 267 G HN 1.113 nan 8.290 nan 0.000 0.527 268 A N -0.999 121.758 122.820 -0.105 0.000 2.032 268 A HA 0.210 4.529 4.320 -0.001 0.000 0.221 268 A C 1.096 178.704 177.584 0.041 0.000 1.165 268 A CA 1.942 53.985 52.037 0.010 0.000 0.645 268 A CB -0.239 18.795 19.000 0.056 0.000 0.807 268 A HN 1.501 nan 8.150 nan 0.000 0.453 269 W N 1.418 122.565 121.300 -0.256 0.000 2.587 269 W HA 0.534 5.194 4.660 -0.000 0.000 0.324 269 W C -0.470 175.908 176.519 -0.235 0.000 1.040 269 W CA -1.393 55.751 57.345 -0.336 0.000 1.222 269 W CB 0.895 30.042 29.460 -0.521 0.000 1.381 269 W HN 0.133 nan 8.180 nan 0.000 0.483 270 K N 6.002 125.862 120.400 -0.899 0.000 2.267 270 K HA 0.373 4.693 4.320 -0.001 0.000 0.282 270 K C -2.177 173.555 176.600 -1.446 0.000 1.078 270 K CA -1.403 54.356 56.287 -0.881 0.000 0.903 270 K CB 1.952 34.171 32.500 -0.469 0.000 1.111 270 K HN 0.152 nan 8.250 nan 0.000 0.475 271 P HA -0.210 nan 4.420 nan 0.000 0.221 271 P C 0.019 177.009 177.300 -0.517 0.000 1.141 271 P CA 1.170 63.586 63.100 -1.140 0.000 0.794 271 P CB 0.139 31.564 31.700 -0.458 0.000 0.764 272 D N -1.515 118.642 120.400 -0.405 0.000 2.355 272 D HA -0.006 4.633 4.640 -0.001 0.000 0.218 272 D C 0.949 177.179 176.300 -0.116 0.000 1.004 272 D CA 0.920 54.804 54.000 -0.193 0.000 0.880 272 D CB 0.145 40.846 40.800 -0.166 0.000 0.911 272 D HN 0.316 nan 8.370 nan 0.000 0.528 273 T N -2.232 112.247 114.554 -0.125 0.000 2.942 273 T HA 0.321 4.671 4.350 -0.001 0.000 0.289 273 T C -0.091 174.773 174.700 0.274 0.000 1.044 273 T CA -0.964 61.155 62.100 0.032 0.000 1.023 273 T CB 2.738 71.594 68.868 -0.021 0.000 1.123 273 T HN -0.129 nan 8.240 nan 0.000 0.512 274 E N 1.315 121.611 120.200 0.160 0.000 2.415 274 E HA -0.063 4.287 4.350 -0.001 0.000 0.263 274 E C -0.170 176.488 176.600 0.097 0.000 0.995 274 E CA -0.432 56.045 56.400 0.128 0.000 0.915 274 E CB 0.313 30.019 29.700 0.010 0.000 0.951 274 E HN 0.642 nan 8.360 nan 0.000 0.449 275 H N 3.678 122.638 119.070 -0.184 0.000 2.848 275 H HA 0.053 4.608 4.556 -0.001 0.000 0.341 275 H C 0.718 175.653 175.328 -0.655 0.000 1.060 275 H CA 0.649 56.206 56.048 -0.818 0.000 1.444 275 H CB 1.512 30.519 29.762 -1.260 0.000 1.446 275 H HN 0.730 nan 8.280 nan 0.000 0.583 276 A N 5.042 127.381 122.820 -0.802 0.000 1.948 276 A HA -0.183 4.136 4.320 -0.001 0.000 0.220 276 A C 2.524 179.530 177.584 -0.964 0.000 1.177 276 A CA 1.764 53.271 52.037 -0.883 0.000 0.636 276 A CB -0.845 17.564 19.000 -0.985 0.000 0.815 276 A HN 0.572 nan 8.150 nan 0.000 0.449 277 V N -0.074 119.576 119.914 -0.440 0.000 2.594 277 V HA -0.192 3.928 4.120 -0.001 0.000 0.253 277 V C 2.150 178.123 176.094 -0.202 0.000 1.069 277 V CA 1.900 63.935 62.300 -0.442 0.000 1.082 277 V CB -0.403 31.176 31.823 -0.407 0.000 0.680 277 V HN 0.592 nan 8.190 nan 0.000 0.469 278 I N -0.575 119.903 120.570 -0.153 0.000 2.286 278 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 278 I C 2.720 178.771 176.117 -0.111 0.000 1.104 278 I CA 1.536 62.807 61.300 -0.049 0.000 1.397 278 I CB -0.461 37.515 38.000 -0.040 0.000 1.072 278 I HN 0.204 nan 8.210 nan 0.000 0.417 279 R N 0.372 120.770 120.500 -0.170 0.000 2.115 279 R HA -0.117 4.223 4.340 -0.001 0.000 0.226 279 R C 2.317 178.663 176.300 0.077 0.000 1.100 279 R CA 1.121 57.178 56.100 -0.071 0.000 0.980 279 R CB -0.046 30.198 30.300 -0.094 0.000 0.875 279 R HN 0.171 nan 8.270 nan 0.000 0.445 280 F N 1.517 121.356 119.950 -0.185 0.000 2.171 280 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 280 F C 2.370 178.108 175.800 -0.102 0.000 1.090 280 F CA 1.041 58.914 58.000 -0.212 0.000 1.293 280 F CB -0.740 37.931 39.000 -0.549 0.000 1.013 280 F HN 0.030 nan 8.300 nan 0.000 0.486 281 K N 0.373 120.800 120.400 0.045 0.000 2.025 281 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 281 K C 1.803 178.392 176.600 -0.017 0.000 1.049 281 K CA 1.411 57.711 56.287 0.023 0.000 0.933 281 K CB -0.132 32.190 32.500 -0.298 0.000 0.714 281 K HN 0.125 nan 8.250 nan 0.000 0.438 282 N N 1.520 120.198 118.700 -0.036 0.000 2.223 282 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 282 N C 0.785 176.309 175.510 0.023 0.000 1.016 282 N CA 1.220 54.255 53.050 -0.025 0.000 0.863 282 N CB -0.222 38.250 38.487 -0.025 0.000 0.983 282 N HN 0.272 nan 8.380 nan 0.000 0.429 283 D N 0.711 121.156 120.400 0.075 0.000 2.340 283 D HA 0.023 4.663 4.640 -0.001 0.000 0.220 283 D C 0.053 176.387 176.300 0.056 0.000 1.039 283 D CA 0.094 54.142 54.000 0.080 0.000 0.866 283 D CB -0.003 40.892 40.800 0.158 0.000 0.913 283 D HN 0.180 nan 8.370 nan 0.000 0.523 284 Q N -0.493 119.353 119.800 0.077 0.000 2.468 284 Q HA -0.166 4.174 4.340 -0.001 0.000 0.289 284 Q C -0.364 175.695 176.000 0.097 0.000 1.299 284 Q CA -0.060 55.792 55.803 0.083 0.000 0.838 284 Q CB -1.591 27.169 28.738 0.037 0.000 1.195 284 Q HN 0.141 nan 8.270 nan 0.000 0.456 285 V N 1.015 121.012 119.914 0.138 0.000 3.185 285 V HA 0.050 4.169 4.120 -0.001 0.000 0.305 285 V C 0.800 177.019 176.094 0.208 0.000 1.090 285 V CA 0.093 62.438 62.300 0.076 0.000 1.107 285 V CB 1.171 32.874 31.823 -0.200 0.000 1.061 285 V HN 0.378 nan 8.190 nan 0.000 0.480 286 N N 3.042 121.840 118.700 0.162 0.000 2.469 286 N HA 0.311 5.051 4.740 -0.001 0.000 0.239 286 N C -1.021 174.561 175.510 0.120 0.000 1.053 286 N CA -0.223 52.925 53.050 0.163 0.000 0.937 286 N CB -0.011 38.584 38.487 0.180 0.000 1.163 286 N HN 0.586 nan 8.380 nan 0.000 0.509 287 Y N 0.197 120.473 120.300 -0.041 0.000 2.655 287 Y HA 0.718 5.267 4.550 -0.000 0.000 0.336 287 Y C -0.933 175.010 175.900 0.072 0.000 1.154 287 Y CA -1.303 56.664 58.100 -0.222 0.000 1.055 287 Y CB 0.498 38.970 38.460 0.021 0.000 1.295 287 Y HN 0.294 nan 8.280 nan 0.000 0.465 288 S N 1.455 117.254 115.700 0.166 0.000 2.634 288 S HA 0.784 5.254 4.470 -0.001 0.000 0.296 288 S C -1.804 172.950 174.600 0.257 0.000 1.104 288 S CA -0.803 57.531 58.200 0.223 0.000 0.920 288 S CB 2.058 65.486 63.200 0.381 0.000 1.111 288 S HN 0.665 nan 8.310 nan 0.000 0.493 289 L N 2.449 123.754 121.223 0.137 0.000 2.307 289 L HA 0.607 4.947 4.340 -0.001 0.000 0.284 289 L C -0.437 176.493 176.870 0.100 0.000 1.023 289 L CA -0.178 54.678 54.840 0.027 0.000 0.810 289 L CB 0.948 42.796 42.059 -0.352 0.000 1.231 289 L HN 0.780 nan 8.230 nan 0.000 0.423 290 N N 0.525 119.291 118.700 0.109 0.000 2.329 290 N HA 0.320 5.059 4.740 -0.001 0.000 0.282 290 N C 0.386 176.016 175.510 0.199 0.000 1.198 290 N CA -0.132 53.022 53.050 0.173 0.000 0.790 290 N CB 2.067 40.666 38.487 0.187 0.000 1.579 290 N HN 0.594 nan 8.380 nan 0.000 0.475 291 T N -2.784 111.930 114.554 0.267 0.000 2.978 291 T HA -0.046 4.303 4.350 -0.001 0.000 0.262 291 T C 0.728 175.719 174.700 0.485 0.000 1.063 291 T CA 1.359 63.663 62.100 0.339 0.000 1.140 291 T CB 0.199 69.262 68.868 0.325 0.000 0.886 291 T HN 0.642 nan 8.240 nan 0.000 0.470 292 D N 1.622 122.341 120.400 0.532 0.000 4.365 292 D HA -0.180 4.459 4.640 -0.001 0.000 0.198 292 D C -0.704 176.088 176.300 0.819 0.000 0.997 292 D CA 2.096 56.555 54.000 0.765 0.000 2.182 292 D CB -1.479 39.781 40.800 0.766 0.000 1.147 292 D HN 0.580 nan 8.370 nan 0.000 0.409 293 D N 0.180 121.075 120.400 0.824 0.000 2.552 293 D HA 0.261 4.900 4.640 -0.001 0.000 0.285 293 D C -2.040 174.467 176.300 0.345 0.000 1.206 293 D CA -0.989 53.287 54.000 0.461 0.000 0.826 293 D CB 1.607 42.496 40.800 0.148 0.000 1.179 293 D HN 0.162 nan 8.370 nan 0.000 0.508 294 P HA -0.216 nan 4.420 nan 0.000 0.218 294 P C 1.734 179.136 177.300 0.170 0.000 1.154 294 P CA 0.612 63.896 63.100 0.306 0.000 0.872 294 P CB 0.440 32.273 31.700 0.223 0.000 0.790 295 L N -0.926 120.331 121.223 0.056 0.000 1.994 295 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 295 L C 2.068 178.868 176.870 -0.116 0.000 1.071 295 L CA 2.057 56.855 54.840 -0.070 0.000 0.745 295 L CB -1.264 40.681 42.059 -0.191 0.000 0.892 295 L HN -0.125 nan 8.230 nan 0.000 0.431 296 I N -0.945 119.483 120.570 -0.236 0.000 2.439 296 I HA -0.199 3.971 4.170 -0.001 0.000 0.251 296 I C 1.964 177.963 176.117 -0.196 0.000 1.139 296 I CA 1.241 62.329 61.300 -0.353 0.000 1.438 296 I CB -1.205 36.399 38.000 -0.659 0.000 1.085 296 I HN 0.193 nan 8.210 nan 0.000 0.427 297 F N 1.412 121.512 119.950 0.252 0.000 2.765 297 F HA 0.181 4.708 4.527 -0.001 0.000 0.302 297 F C 0.980 177.035 175.800 0.425 0.000 1.111 297 F CA -0.605 57.615 58.000 0.368 0.000 1.359 297 F CB -0.679 38.603 39.000 0.470 0.000 1.097 297 F HN 0.021 nan 8.300 nan 0.000 0.577 298 K N 1.240 121.847 120.400 0.345 0.000 3.257 298 K HA -0.186 4.134 4.320 -0.001 0.000 0.270 298 K C 0.103 176.826 176.600 0.206 0.000 0.984 298 K CA 0.683 57.107 56.287 0.228 0.000 0.739 298 K CB -2.058 30.572 32.500 0.216 0.000 1.351 298 K HN 0.453 nan 8.250 nan 0.000 0.463 299 S N -1.556 114.272 115.700 0.213 0.000 2.732 299 S HA 0.755 5.224 4.470 -0.001 0.000 0.293 299 S C -0.071 174.568 174.600 0.065 0.000 1.159 299 S CA -0.187 58.062 58.200 0.082 0.000 0.847 299 S CB 2.624 65.888 63.200 0.106 0.000 1.169 299 S HN 0.327 nan 8.310 nan 0.000 0.501 300 T N -2.015 112.539 114.554 0.001 0.000 2.864 300 T HA 0.575 4.924 4.350 -0.001 0.000 0.289 300 T C 0.606 175.321 174.700 0.025 0.000 1.082 300 T CA -0.708 61.394 62.100 0.003 0.000 1.009 300 T CB 0.887 69.728 68.868 -0.045 0.000 1.234 300 T HN 0.545 nan 8.240 nan 0.000 0.526 301 L N 0.858 122.102 121.223 0.036 0.000 2.131 301 L HA 0.075 4.414 4.340 -0.001 0.000 0.210 301 L C 2.045 178.986 176.870 0.118 0.000 1.092 301 L CA 2.149 57.049 54.840 0.101 0.000 0.759 301 L CB -1.109 41.002 42.059 0.086 0.000 0.903 301 L HN 0.944 nan 8.230 nan 0.000 0.435 302 D N -1.728 118.676 120.400 0.006 0.000 2.218 302 D HA -0.184 4.455 4.640 -0.001 0.000 0.204 302 D C 1.888 178.173 176.300 -0.024 0.000 0.976 302 D CA 1.460 55.453 54.000 -0.013 0.000 0.853 302 D CB 0.135 40.893 40.800 -0.071 0.000 0.939 302 D HN 0.374 nan 8.370 nan 0.000 0.481 303 T N -0.154 114.343 114.554 -0.096 0.000 2.684 303 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 303 T C 1.206 175.797 174.700 -0.181 0.000 1.036 303 T CA 1.817 63.769 62.100 -0.247 0.000 1.148 303 T CB -0.460 68.148 68.868 -0.433 0.000 0.863 303 T HN 0.292 nan 8.240 nan 0.000 0.436 304 D N -0.299 120.063 120.400 -0.064 0.000 2.183 304 D HA -0.021 4.619 4.640 -0.001 0.000 0.203 304 D C 1.594 177.760 176.300 -0.223 0.000 0.969 304 D CA 0.758 54.698 54.000 -0.100 0.000 0.842 304 D CB -0.183 40.574 40.800 -0.073 0.000 0.957 304 D HN 0.425 nan 8.370 nan 0.000 0.484 305 Y N 0.963 121.131 120.300 -0.219 0.000 2.286 305 Y HA -0.066 4.483 4.550 -0.001 0.000 0.293 305 Y C 2.415 178.242 175.900 -0.122 0.000 1.124 305 Y CA 0.651 58.566 58.100 -0.310 0.000 1.178 305 Y CB -0.031 38.158 38.460 -0.452 0.000 1.010 305 Y HN -0.100 nan 8.280 nan 0.000 0.536 306 Q N -0.234 119.583 119.800 0.028 0.000 2.084 306 Q HA -0.236 4.104 4.340 -0.001 0.000 0.202 306 Q C 2.421 178.401 176.000 -0.033 0.000 0.978 306 Q CA 1.613 57.419 55.803 0.006 0.000 0.844 306 Q CB -0.505 28.199 28.738 -0.058 0.000 0.898 306 Q HN 0.577 nan 8.270 nan 0.000 0.426 307 M N 0.619 120.161 119.600 -0.097 0.000 2.086 307 M HA -0.171 4.308 4.480 -0.001 0.000 0.261 307 M C 2.106 178.302 176.300 -0.172 0.000 1.067 307 M CA 2.164 57.396 55.300 -0.114 0.000 1.116 307 M CB -0.175 32.366 32.600 -0.097 0.000 1.348 307 M HN 0.284 nan 8.290 nan 0.000 0.407 308 T N -1.711 112.667 114.554 -0.294 0.000 2.904 308 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 308 T C 1.654 176.271 174.700 -0.139 0.000 1.059 308 T CA 1.406 63.181 62.100 -0.542 0.000 1.137 308 T CB -0.274 67.849 68.868 -1.242 0.000 0.879 308 T HN 0.308 nan 8.240 nan 0.000 0.467 309 K N 1.514 121.974 120.400 0.101 0.000 2.007 309 K HA 0.058 4.377 4.320 -0.001 0.000 0.206 309 K C 2.346 179.006 176.600 0.100 0.000 1.047 309 K CA 1.202 57.609 56.287 0.201 0.000 0.937 309 K CB -0.157 32.536 32.500 0.321 0.000 0.718 309 K HN 0.108 nan 8.250 nan 0.000 0.438 310 K N 0.583 121.019 120.400 0.060 0.000 2.044 310 K HA -0.028 4.292 4.320 -0.001 0.000 0.204 310 K C 1.488 178.102 176.600 0.022 0.000 1.049 310 K CA 1.446 57.754 56.287 0.035 0.000 0.945 310 K CB -0.130 32.380 32.500 0.018 0.000 0.724 310 K HN 0.318 nan 8.250 nan 0.000 0.440 311 D N -0.210 120.191 120.400 0.002 0.000 2.354 311 D HA 0.077 4.717 4.640 -0.001 0.000 0.209 311 D C 1.279 177.587 176.300 0.014 0.000 1.015 311 D CA 0.600 54.603 54.000 0.005 0.000 0.867 311 D CB 0.428 41.225 40.800 -0.006 0.000 0.933 311 D HN 0.170 nan 8.370 nan 0.000 0.520 312 M N -1.186 118.431 119.600 0.028 0.000 2.289 312 M HA 0.216 4.695 4.480 -0.001 0.000 0.335 312 M C 0.786 177.206 176.300 0.200 0.000 0.961 312 M CA -0.009 55.354 55.300 0.104 0.000 1.018 312 M CB 2.033 34.683 32.600 0.084 0.000 1.678 312 M HN -0.070 nan 8.290 nan 0.000 0.589 313 G N 1.474 110.357 108.800 0.138 0.000 2.225 313 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.267 313 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.267 313 G C -0.226 174.719 174.900 0.075 0.000 1.024 313 G CA -0.192 44.959 45.100 0.085 0.000 0.784 313 G HN 0.346 nan 8.290 nan 0.000 0.507 314 F N 1.739 121.580 119.950 -0.182 0.000 2.529 314 F HA 0.432 4.958 4.527 -0.001 0.000 0.365 314 F C 1.665 177.148 175.800 -0.527 0.000 1.102 314 F CA 0.307 58.081 58.000 -0.377 0.000 1.271 314 F CB 0.681 39.393 39.000 -0.480 0.000 1.120 314 F HN 0.266 nan 8.300 nan 0.000 0.579 315 T N -0.808 113.484 114.554 -0.437 0.000 2.912 315 T HA 0.233 4.583 4.350 -0.001 0.000 0.280 315 T C 1.002 175.399 174.700 -0.505 0.000 0.989 315 T CA -0.723 61.165 62.100 -0.353 0.000 0.995 315 T CB 1.293 70.029 68.868 -0.221 0.000 1.077 315 T HN 0.733 nan 8.240 nan 0.000 0.531 316 E N -0.324 119.752 120.200 -0.207 0.000 2.204 316 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 316 E C 1.830 178.380 176.600 -0.083 0.000 0.989 316 E CA 0.636 57.021 56.400 -0.024 0.000 0.824 316 E CB 0.045 29.855 29.700 0.183 0.000 0.756 316 E HN 0.688 nan 8.360 nan 0.000 0.477 317 E N 1.009 121.141 120.200 -0.114 0.000 2.106 317 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 317 E C 1.796 178.320 176.600 -0.127 0.000 0.984 317 E CA 1.232 57.581 56.400 -0.085 0.000 0.806 317 E CB 0.044 29.700 29.700 -0.074 0.000 0.750 317 E HN 0.211 nan 8.360 nan 0.000 0.458 318 E N -0.256 119.808 120.200 -0.225 0.000 2.072 318 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 318 E C 2.088 178.635 176.600 -0.089 0.000 0.982 318 E CA 1.061 57.343 56.400 -0.197 0.000 0.803 318 E CB -0.569 28.925 29.700 -0.343 0.000 0.755 318 E HN 0.327 nan 8.360 nan 0.000 0.453 319 F N 0.774 120.568 119.950 -0.260 0.000 2.134 319 F HA -0.169 4.357 4.527 -0.001 0.000 0.299 319 F C 2.235 177.687 175.800 -0.580 0.000 1.097 319 F CA 0.881 58.540 58.000 -0.568 0.000 1.264 319 F CB -0.057 38.153 39.000 -1.317 0.000 1.001 319 F HN 0.011 nan 8.300 nan 0.000 0.479 320 K N -0.067 120.171 120.400 -0.271 0.000 2.057 320 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 320 K C 2.209 178.843 176.600 0.056 0.000 1.050 320 K CA 0.650 56.793 56.287 -0.241 0.000 0.935 320 K CB -0.264 32.122 32.500 -0.190 0.000 0.715 320 K HN 0.051 nan 8.250 nan 0.000 0.439 321 R N 1.580 122.092 120.500 0.020 0.000 2.080 321 R HA -0.164 4.176 4.340 -0.001 0.000 0.236 321 R C 2.483 178.792 176.300 0.015 0.000 1.137 321 R CA 1.780 57.904 56.100 0.040 0.000 0.943 321 R CB -0.596 29.698 30.300 -0.009 0.000 0.846 321 R HN 0.244 nan 8.270 nan 0.000 0.431 322 L N -0.135 121.052 121.223 -0.059 0.000 2.093 322 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 322 L C 1.673 178.544 176.870 0.001 0.000 1.085 322 L CA 1.765 56.505 54.840 -0.168 0.000 0.755 322 L CB -0.905 40.944 42.059 -0.352 0.000 0.904 322 L HN -0.009 nan 8.230 nan 0.000 0.435 323 N N 0.388 119.162 118.700 0.122 0.000 2.270 323 N HA -0.053 4.687 4.740 -0.001 0.000 0.181 323 N C 1.834 177.450 175.510 0.176 0.000 1.016 323 N CA 1.340 54.523 53.050 0.221 0.000 0.870 323 N CB -0.011 38.726 38.487 0.418 0.000 0.979 323 N HN 0.352 nan 8.380 nan 0.000 0.431 324 I N 1.914 122.598 120.570 0.190 0.000 2.252 324 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 324 I C 1.693 177.830 176.117 0.033 0.000 1.102 324 I CA 1.013 62.363 61.300 0.083 0.000 1.385 324 I CB -1.020 37.073 38.000 0.156 0.000 1.064 324 I HN 0.092 nan 8.210 nan 0.000 0.414 325 N N 1.218 119.952 118.700 0.056 0.000 2.244 325 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 325 N C 1.914 177.436 175.510 0.019 0.000 1.016 325 N CA 1.420 54.502 53.050 0.054 0.000 0.866 325 N CB -0.140 38.392 38.487 0.074 0.000 0.980 325 N HN 0.332 nan 8.380 nan 0.000 0.430 326 A N 0.984 123.825 122.820 0.035 0.000 1.902 326 A HA 0.028 4.348 4.320 -0.001 0.000 0.217 326 A C 2.363 179.871 177.584 -0.127 0.000 1.181 326 A CA 1.854 53.860 52.037 -0.051 0.000 0.623 326 A CB -0.748 18.297 19.000 0.074 0.000 0.818 326 A HN 0.304 nan 8.150 nan 0.000 0.443 327 A N -0.209 122.567 122.820 -0.073 0.000 1.898 327 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 327 A C 2.091 179.576 177.584 -0.165 0.000 1.181 327 A CA 1.708 53.664 52.037 -0.135 0.000 0.620 327 A CB -0.409 18.494 19.000 -0.162 0.000 0.819 327 A HN 0.528 nan 8.150 nan 0.000 0.442 328 K N 0.057 120.386 120.400 -0.118 0.000 2.147 328 K HA -0.035 4.284 4.320 -0.001 0.000 0.205 328 K C 1.540 178.062 176.600 -0.130 0.000 1.049 328 K CA 1.431 57.665 56.287 -0.089 0.000 0.936 328 K CB -0.084 32.402 32.500 -0.022 0.000 0.722 328 K HN 0.397 nan 8.250 nan 0.000 0.446 329 S N 0.963 116.532 115.700 -0.220 0.000 2.575 329 S HA 0.015 4.485 4.470 -0.001 0.000 0.215 329 S C 0.480 174.784 174.600 -0.493 0.000 0.966 329 S CA -0.283 57.712 58.200 -0.341 0.000 0.911 329 S CB 0.154 63.017 63.200 -0.561 0.000 0.780 329 S HN 0.325 nan 8.310 nan 0.000 0.514 330 S N 0.959 116.433 115.700 -0.377 0.000 2.596 330 S HA 0.257 4.727 4.470 -0.001 0.000 0.260 330 S C 0.026 174.408 174.600 -0.363 0.000 1.336 330 S CA -0.251 57.727 58.200 -0.369 0.000 0.993 330 S CB -0.033 63.049 63.200 -0.196 0.000 0.923 330 S HN 0.192 nan 8.310 nan 0.000 0.567 331 F N 0.066 119.915 119.950 -0.167 0.000 2.730 331 F HA 0.448 4.975 4.527 -0.001 0.000 0.295 331 F C 0.182 175.900 175.800 -0.136 0.000 1.143 331 F CA -1.134 56.639 58.000 -0.378 0.000 1.367 331 F CB -0.764 38.092 39.000 -0.239 0.000 0.970 331 F HN 0.303 nan 8.300 nan 0.000 0.514 332 L N 1.480 122.724 121.223 0.035 0.000 2.418 332 L HA 0.423 4.763 4.340 -0.001 0.000 0.265 332 L C -2.007 174.888 176.870 0.041 0.000 1.143 332 L CA -2.372 52.478 54.840 0.017 0.000 0.809 332 L CB 0.206 42.153 42.059 -0.186 0.000 1.124 332 L HN -0.123 nan 8.230 nan 0.000 0.456 333 P HA 0.053 nan 4.420 nan 0.000 0.269 333 P C 0.291 177.605 177.300 0.024 0.000 1.215 333 P CA -0.181 62.959 63.100 0.066 0.000 0.780 333 P CB 0.458 32.189 31.700 0.052 0.000 0.898 334 E N 1.438 121.659 120.200 0.034 0.000 2.130 334 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 334 E C 1.358 177.956 176.600 -0.003 0.000 0.998 334 E CA 1.543 57.952 56.400 0.014 0.000 0.806 334 E CB -0.449 29.267 29.700 0.027 0.000 0.738 334 E HN 0.575 nan 8.360 nan 0.000 0.459 335 D N 1.125 121.526 120.400 0.002 0.000 2.087 335 D HA -0.180 4.459 4.640 -0.001 0.000 0.192 335 D C 1.698 177.985 176.300 -0.022 0.000 0.993 335 D CA 1.497 55.495 54.000 -0.003 0.000 0.828 335 D CB -0.054 40.749 40.800 0.004 0.000 0.968 335 D HN 0.218 nan 8.370 nan 0.000 0.448 336 E N -0.300 119.882 120.200 -0.030 0.000 2.150 336 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 336 E C 2.049 178.579 176.600 -0.116 0.000 0.985 336 E CA 0.684 57.047 56.400 -0.061 0.000 0.814 336 E CB -0.014 29.656 29.700 -0.051 0.000 0.752 336 E HN 0.275 nan 8.360 nan 0.000 0.466 337 K N 1.372 121.702 120.400 -0.117 0.000 2.057 337 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 337 K C 1.985 178.509 176.600 -0.126 0.000 1.049 337 K CA 1.114 57.305 56.287 -0.161 0.000 0.931 337 K CB 0.213 32.640 32.500 -0.122 0.000 0.714 337 K HN -0.167 nan 8.250 nan 0.000 0.440 338 K N 1.073 121.432 120.400 -0.067 0.000 2.057 338 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 338 K C 1.997 178.570 176.600 -0.045 0.000 1.049 338 K CA 1.688 57.956 56.287 -0.032 0.000 0.931 338 K CB -0.125 32.375 32.500 0.001 0.000 0.714 338 K HN 0.397 nan 8.250 nan 0.000 0.440 339 E N 0.660 120.825 120.200 -0.057 0.000 2.077 339 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 339 E C 1.947 178.487 176.600 -0.100 0.000 0.989 339 E CA 0.741 57.107 56.400 -0.057 0.000 0.800 339 E CB -0.131 29.541 29.700 -0.047 0.000 0.746 339 E HN 0.040 nan 8.360 nan 0.000 0.452 340 L N 0.979 122.113 121.223 -0.149 0.000 2.046 340 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 340 L C 1.968 178.688 176.870 -0.249 0.000 1.077 340 L CA 1.530 56.252 54.840 -0.197 0.000 0.747 340 L CB -0.303 41.588 42.059 -0.281 0.000 0.896 340 L HN 0.119 nan 8.230 nan 0.000 0.432 341 L N -0.635 120.426 121.223 -0.270 0.000 2.046 341 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 341 L C 2.275 178.851 176.870 -0.489 0.000 1.077 341 L CA 1.353 55.904 54.840 -0.482 0.000 0.747 341 L CB -0.838 41.022 42.059 -0.331 0.000 0.896 341 L HN 0.317 nan 8.230 nan 0.000 0.432 342 D N 0.018 120.348 120.400 -0.116 0.000 2.144 342 D HA -0.187 4.452 4.640 -0.001 0.000 0.199 342 D C 2.073 178.348 176.300 -0.041 0.000 0.984 342 D CA 1.137 55.168 54.000 0.051 0.000 0.834 342 D CB -0.084 40.746 40.800 0.049 0.000 0.955 342 D HN 0.188 nan 8.370 nan 0.000 0.465 343 L N 0.867 122.015 121.223 -0.124 0.000 2.017 343 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 343 L C 2.195 178.925 176.870 -0.234 0.000 1.073 343 L CA 1.440 56.199 54.840 -0.135 0.000 0.745 343 L CB -0.706 41.277 42.059 -0.127 0.000 0.894 343 L HN -0.024 nan 8.230 nan 0.000 0.432 344 L N -1.696 119.287 121.223 -0.400 0.000 2.017 344 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 344 L C 2.628 179.142 176.870 -0.593 0.000 1.073 344 L CA 1.324 55.729 54.840 -0.725 0.000 0.745 344 L CB -0.942 40.638 42.059 -0.798 0.000 0.894 344 L HN 0.258 nan 8.230 nan 0.000 0.432 345 Y N 1.111 121.276 120.300 -0.225 0.000 2.128 345 Y HA -0.303 4.247 4.550 -0.001 0.000 0.284 345 Y C 2.716 178.594 175.900 -0.036 0.000 1.154 345 Y CA 1.622 59.678 58.100 -0.074 0.000 1.149 345 Y CB -0.865 37.576 38.460 -0.031 0.000 0.976 345 Y HN 0.271 nan 8.280 nan 0.000 0.505 346 K N -0.035 120.428 120.400 0.105 0.000 2.097 346 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 346 K C 2.162 178.791 176.600 0.047 0.000 1.049 346 K CA 1.464 57.790 56.287 0.064 0.000 0.933 346 K CB -0.571 31.948 32.500 0.031 0.000 0.717 346 K HN 0.177 nan 8.250 nan 0.000 0.442 347 A N 0.785 123.596 122.820 -0.015 0.000 2.016 347 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 347 A C 1.501 179.227 177.584 0.235 0.000 1.162 347 A CA 0.523 52.577 52.037 0.028 0.000 0.662 347 A CB -0.599 18.354 19.000 -0.077 0.000 0.812 347 A HN 0.497 nan 8.150 nan 0.000 0.450 348 Y N -1.119 119.230 120.300 0.082 0.000 2.457 348 Y HA 0.250 4.799 4.550 -0.001 0.000 0.263 348 Y C 1.017 176.983 175.900 0.111 0.000 1.164 348 Y CA -0.458 57.712 58.100 0.117 0.000 1.274 348 Y CB 0.308 38.872 38.460 0.172 0.000 1.097 348 Y HN 0.202 nan 8.280 nan 0.000 0.523 349 R N 0.000 120.641 120.500 0.234 0.000 2.786 349 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 349 R CA 0.000 56.191 56.100 0.152 0.000 0.921 349 R CB 0.000 30.386 30.300 0.142 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535