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 1qgn_1_F DATA FIRST_RESID 48 DATA SEQUENCE MKYASFLNSD GSVAIHAGER LGRGIVTDAI TTPVVNTSAY FFNKTSELID DATA SEQUENCE FKEKRRASFE YGRYGNPTTV VLEEKISALE GAESTLLMAS GMCASTVMLL DATA SEQUENCE ALVPAGGHIV TTTDCYRKTR IFIETILPKM GITATVIDPA DVGALELALN DATA SEQUENCE QKKVNLFFTE SPTNPFLRCV DIELVSKLCH EKGALVCIDG TFATPLNQKA DATA SEQUENCE LALGADLVLH SATKFLGGHN DVLAGCISGP LKLVSEIRNL HHILGGALNP DATA SEQUENCE NAAYLIIRGM KTLHLRVQQQ NSTALRMAEI LEAHPKVRHV YYPGLQSHPE DATA SEQUENCE HHIAKKQMTG FGGAVSFEVD GDLLTTAKFV DALKIPYIAP SFGGCESIVD DATA SEQUENCE QPAIMSYWDL SQSDRAKYGI MDNLVRFSFG VEDFDDLKAD ILQALDSI 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 48 M HA 0.000 nan 4.480 nan 0.000 0.227 48 M C 0.000 176.310 176.300 0.017 0.000 1.140 48 M CA 0.000 55.307 55.300 0.011 0.000 0.988 48 M CB 0.000 nan 32.600 nan 0.000 1.302 49 K N 0.201 120.602 120.400 0.002 0.000 2.270 49 K HA 0.615 4.935 4.320 -0.000 0.000 0.276 49 K C 0.317 176.927 176.600 0.016 0.000 1.023 49 K CA 0.202 56.491 56.287 0.003 0.000 0.955 49 K CB -0.076 32.405 32.500 -0.032 0.000 0.975 49 K HN 1.934 nan 8.250 nan 0.000 0.471 50 Y N 1.881 122.123 120.300 -0.098 0.000 2.006 50 Y HA 0.047 4.596 4.550 -0.000 0.000 0.266 50 Y C 1.051 176.847 175.900 -0.173 0.000 1.133 50 Y CA 2.232 60.267 58.100 -0.109 0.000 1.098 50 Y CB -0.242 38.152 38.460 -0.110 0.000 0.969 50 Y HN 0.765 nan 8.280 nan 0.000 0.482 51 A N -0.864 121.716 122.820 -0.400 0.000 2.337 51 A HA 0.486 4.806 4.320 -0.000 0.000 0.329 51 A C 0.966 178.235 177.584 -0.525 0.000 1.146 51 A CA 0.016 51.604 52.037 -0.748 0.000 0.800 51 A CB 0.773 18.843 19.000 -1.551 0.000 1.220 51 A HN 0.497 nan 8.150 nan 0.000 0.472 52 S N 0.613 116.096 115.700 -0.361 0.000 2.489 52 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 52 S C 0.936 175.482 174.600 -0.089 0.000 0.995 52 S CA 1.281 59.394 58.200 -0.145 0.000 0.934 52 S CB -0.645 62.539 63.200 -0.026 0.000 0.771 52 S HN 1.144 nan 8.310 nan 0.000 0.522 53 F N 0.495 120.415 119.950 -0.051 0.000 2.693 53 F HA 0.579 5.106 4.527 -0.000 0.000 0.303 53 F C 0.051 175.829 175.800 -0.036 0.000 1.097 53 F CA -1.005 56.968 58.000 -0.046 0.000 1.330 53 F CB -0.213 38.750 39.000 -0.062 0.000 1.067 53 F HN -0.002 nan 8.300 nan 0.000 0.565 54 L N 2.342 123.356 121.223 -0.349 0.000 2.353 54 L HA 0.407 4.747 4.340 -0.000 0.000 0.270 54 L C 0.070 176.877 176.870 -0.106 0.000 1.003 54 L CA -0.279 54.448 54.840 -0.189 0.000 0.862 54 L CB 0.987 42.881 42.059 -0.274 0.000 1.221 54 L HN 0.125 nan 8.230 nan 0.000 0.430 55 N N 0.491 119.168 118.700 -0.039 0.000 2.205 55 N HA 0.028 4.768 4.740 -0.000 0.000 0.201 55 N C 0.261 175.761 175.510 -0.017 0.000 1.128 55 N CA 0.065 53.099 53.050 -0.027 0.000 0.867 55 N CB 1.382 39.864 38.487 -0.010 0.000 0.996 55 N HN 0.434 nan 8.380 nan 0.000 0.503 56 S N 0.167 115.858 115.700 -0.014 0.000 2.503 56 S HA 0.251 4.720 4.470 -0.000 0.000 0.301 56 S C 0.412 174.991 174.600 -0.035 0.000 1.087 56 S CA -0.539 57.653 58.200 -0.013 0.000 1.042 56 S CB 1.683 64.885 63.200 0.004 0.000 1.043 56 S HN -0.139 nan 8.310 nan 0.000 0.489 57 D N 3.743 124.121 120.400 -0.037 0.000 2.190 57 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 57 D C 1.906 178.134 176.300 -0.120 0.000 0.992 57 D CA 1.716 55.681 54.000 -0.059 0.000 0.854 57 D CB -0.528 40.248 40.800 -0.040 0.000 0.936 57 D HN 0.759 nan 8.370 nan 0.000 0.462 58 G N -0.075 108.634 108.800 -0.152 0.000 2.404 58 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 58 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 58 G C 1.838 176.497 174.900 -0.400 0.000 1.174 58 G CA 0.884 45.692 45.100 -0.487 0.000 0.780 58 G HN 0.241 nan 8.290 nan 0.000 0.537 59 S N -0.166 115.451 115.700 -0.139 0.000 2.423 59 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 59 S C 2.404 177.032 174.600 0.046 0.000 1.014 59 S CA 0.895 59.100 58.200 0.008 0.000 0.965 59 S CB -0.013 63.218 63.200 0.051 0.000 0.785 59 S HN 0.176 nan 8.310 nan 0.000 0.495 60 V N 1.697 121.592 119.914 -0.033 0.000 2.346 60 V HA -0.061 4.059 4.120 -0.000 0.000 0.244 60 V C 2.623 178.665 176.094 -0.086 0.000 1.037 60 V CA 1.439 63.720 62.300 -0.032 0.000 1.029 60 V CB -1.117 30.675 31.823 -0.051 0.000 0.663 60 V HN 0.505 nan 8.190 nan 0.000 0.454 61 A N -0.259 122.484 122.820 -0.128 0.000 2.032 61 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 61 A C 2.136 179.636 177.584 -0.140 0.000 1.165 61 A CA 2.040 53.995 52.037 -0.138 0.000 0.645 61 A CB -0.507 18.406 19.000 -0.145 0.000 0.807 61 A HN 0.541 nan 8.150 nan 0.000 0.453 62 I N -2.284 118.199 120.570 -0.144 0.000 2.260 62 I HA -0.114 4.056 4.170 -0.000 0.000 0.237 62 I C 2.136 178.111 176.117 -0.237 0.000 1.075 62 I CA 1.281 62.465 61.300 -0.195 0.000 1.376 62 I CB -0.413 37.457 38.000 -0.216 0.000 1.107 62 I HN 0.366 nan 8.210 nan 0.000 0.420 63 H N 0.609 119.672 119.070 -0.012 0.000 2.551 63 H HA 0.318 4.873 4.556 -0.000 0.000 0.266 63 H C 0.864 176.170 175.328 -0.037 0.000 0.964 63 H CA 0.164 56.245 56.048 0.054 0.000 1.180 63 H CB -0.027 29.842 29.762 0.179 0.000 1.408 63 H HN 0.230 nan 8.280 nan 0.000 0.563 64 A N 0.833 123.554 122.820 -0.164 0.000 2.548 64 A HA 0.387 4.707 4.320 -0.000 0.000 0.247 64 A C 1.603 178.805 177.584 -0.636 0.000 1.067 64 A CA 0.740 52.313 52.037 -0.773 0.000 0.757 64 A CB -0.730 17.959 19.000 -0.519 0.000 0.996 64 A HN 0.675 nan 8.150 nan 0.000 0.504 65 G N 1.850 110.107 108.800 -0.906 0.000 2.179 65 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 65 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 65 G C 0.335 175.222 174.900 -0.022 0.000 0.977 65 G CA 0.906 45.837 45.100 -0.282 0.000 0.641 65 G HN 0.802 nan 8.290 nan 0.000 0.533 66 E N -1.697 118.548 120.200 0.075 0.000 3.454 66 E HA 0.185 4.535 4.350 -0.000 0.000 0.208 66 E C 2.025 178.774 176.600 0.248 0.000 1.153 66 E CA -0.099 56.387 56.400 0.143 0.000 1.553 66 E CB -0.065 29.682 29.700 0.077 0.000 1.423 66 E HN 0.085 nan 8.360 nan 0.000 0.662 67 R N 1.747 122.463 120.500 0.361 0.000 2.140 67 R HA -0.096 4.244 4.340 -0.000 0.000 0.250 67 R C 1.835 178.298 176.300 0.272 0.000 1.150 67 R CA 1.574 57.900 56.100 0.377 0.000 0.966 67 R CB -0.508 30.083 30.300 0.485 0.000 0.869 67 R HN 0.181 nan 8.270 nan 0.000 0.445 68 L N -1.335 120.062 121.223 0.290 0.000 2.567 68 L HA 0.310 4.650 4.340 -0.000 0.000 0.225 68 L C 0.608 177.553 176.870 0.124 0.000 1.119 68 L CA 0.187 55.106 54.840 0.131 0.000 0.871 68 L CB 0.108 42.120 42.059 -0.078 0.000 1.036 68 L HN 0.430 nan 8.230 nan 0.000 0.459 69 G N -0.403 108.495 108.800 0.165 0.000 2.329 69 G HA2 0.054 4.014 3.960 -0.000 0.000 0.308 69 G HA3 0.054 4.014 3.960 -0.000 0.000 0.308 69 G C -0.455 174.518 174.900 0.122 0.000 1.587 69 G CA -0.717 44.453 45.100 0.115 0.000 0.978 69 G HN -0.072 nan 8.290 nan 0.000 0.685 70 R N -0.487 120.065 120.500 0.086 0.000 2.435 70 R HA 0.429 4.768 4.340 -0.000 0.000 0.221 70 R C 1.918 178.255 176.300 0.061 0.000 0.885 70 R CA 1.428 57.575 56.100 0.078 0.000 1.018 70 R CB 0.521 30.864 30.300 0.072 0.000 1.259 70 R HN 1.989 nan 8.270 nan 0.000 0.597 71 G N 0.900 109.725 108.800 0.041 0.000 2.399 71 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 71 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 71 G C -0.070 174.834 174.900 0.007 0.000 1.096 71 G CA -0.003 45.105 45.100 0.014 0.000 0.650 71 G HN 0.211 nan 8.290 nan 0.000 0.512 72 I N 3.580 124.169 120.570 0.031 0.000 2.316 72 I HA 0.473 4.643 4.170 -0.000 0.000 0.286 72 I C 0.951 177.086 176.117 0.029 0.000 1.107 72 I CA -0.537 60.781 61.300 0.030 0.000 1.219 72 I CB 0.224 38.255 38.000 0.052 0.000 1.455 72 I HN 0.090 nan 8.210 nan 0.000 0.498 73 V N 7.646 127.571 119.914 0.018 0.000 2.644 73 V HA 0.141 4.261 4.120 -0.000 0.000 0.305 73 V C 0.621 176.729 176.094 0.023 0.000 1.053 73 V CA 0.474 62.786 62.300 0.020 0.000 1.186 73 V CB -0.033 31.798 31.823 0.012 0.000 0.895 73 V HN 0.871 nan 8.190 nan 0.000 0.490 74 T N 1.065 115.636 114.554 0.027 0.000 2.786 74 T HA 0.377 4.727 4.350 -0.000 0.000 0.316 74 T C -0.370 174.347 174.700 0.028 0.000 1.503 74 T CA -0.402 61.713 62.100 0.025 0.000 1.019 74 T CB 1.848 70.733 68.868 0.027 0.000 1.415 74 T HN 0.692 nan 8.240 nan 0.000 0.496 75 D N -0.632 119.782 120.400 0.024 0.000 2.462 75 D HA 0.420 5.060 4.640 -0.000 0.000 0.221 75 D C 0.606 176.923 176.300 0.027 0.000 1.173 75 D CA -0.423 53.592 54.000 0.025 0.000 0.831 75 D CB -0.073 40.738 40.800 0.018 0.000 1.001 75 D HN 0.789 nan 8.370 nan 0.000 0.499 76 A N 0.228 123.066 122.820 0.029 0.000 2.286 76 A HA 0.524 4.844 4.320 -0.000 0.000 0.286 76 A C 1.158 178.768 177.584 0.044 0.000 1.097 76 A CA -0.626 51.429 52.037 0.031 0.000 0.821 76 A CB 0.561 19.576 19.000 0.024 0.000 1.076 76 A HN 0.119 nan 8.150 nan 0.000 0.490 77 I N 0.044 120.642 120.570 0.046 0.000 2.584 77 I HA -0.051 4.119 4.170 -0.000 0.000 0.255 77 I C 1.559 177.713 176.117 0.062 0.000 1.145 77 I CA 1.459 62.793 61.300 0.057 0.000 1.462 77 I CB -0.066 37.965 38.000 0.052 0.000 1.102 77 I HN 0.829 nan 8.210 nan 0.000 0.433 78 T N -2.467 112.128 114.554 0.068 0.000 2.936 78 T HA 0.285 4.635 4.350 -0.000 0.000 0.282 78 T C 0.182 174.944 174.700 0.103 0.000 1.003 78 T CA -0.595 61.566 62.100 0.101 0.000 1.005 78 T CB 1.401 70.362 68.868 0.154 0.000 1.097 78 T HN -0.152 nan 8.240 nan 0.000 0.532 79 T N 3.697 118.345 114.554 0.157 0.000 2.794 79 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 79 T C -2.345 172.403 174.700 0.079 0.000 0.949 79 T CA -0.636 61.541 62.100 0.128 0.000 1.101 79 T CB 0.540 69.497 68.868 0.149 0.000 0.905 79 T HN 0.527 nan 8.240 nan 0.000 0.516 80 P HA 0.256 nan 4.420 nan 0.000 0.275 80 P C -0.827 176.438 177.300 -0.059 0.000 1.227 80 P CA -0.536 62.535 63.100 -0.049 0.000 0.781 80 P CB 0.458 32.145 31.700 -0.020 0.000 0.906 81 V N 4.016 123.844 119.914 -0.143 0.000 2.427 81 V HA 0.079 4.199 4.120 -0.000 0.000 0.268 81 V C 0.454 176.509 176.094 -0.065 0.000 1.046 81 V CA -0.311 61.920 62.300 -0.114 0.000 0.970 81 V CB 0.959 32.666 31.823 -0.192 0.000 1.001 81 V HN 0.252 nan 8.190 nan 0.000 0.476 82 V N 5.725 125.622 119.914 -0.027 0.000 2.288 82 V HA 0.253 4.373 4.120 -0.000 0.000 0.266 82 V C 0.558 176.628 176.094 -0.040 0.000 1.048 82 V CA -0.513 61.780 62.300 -0.012 0.000 0.842 82 V CB 0.622 32.475 31.823 0.050 0.000 1.064 82 V HN 0.811 nan 8.190 nan 0.000 0.472 83 N N 3.514 122.178 118.700 -0.061 0.000 2.807 83 N HA 0.179 4.919 4.740 -0.000 0.000 0.259 83 N C -0.037 175.407 175.510 -0.110 0.000 1.149 83 N CA 0.193 53.194 53.050 -0.082 0.000 1.042 83 N CB 1.164 39.607 38.487 -0.073 0.000 1.367 83 N HN 0.646 nan 8.380 nan 0.000 0.516 84 T N -1.247 113.209 114.554 -0.164 0.000 2.903 84 T HA 0.286 4.635 4.350 -0.000 0.000 0.299 84 T C 0.936 175.435 174.700 -0.334 0.000 1.093 84 T CA -0.577 61.374 62.100 -0.249 0.000 1.002 84 T CB 1.012 69.672 68.868 -0.347 0.000 1.127 84 T HN 0.254 nan 8.240 nan 0.000 0.488 85 S N 1.638 117.150 115.700 -0.312 0.000 2.511 85 S HA 0.656 5.126 4.470 -0.000 0.000 0.214 85 S C 0.581 174.944 174.600 -0.396 0.000 0.997 85 S CA 0.157 58.148 58.200 -0.349 0.000 0.908 85 S CB 0.244 63.330 63.200 -0.189 0.000 0.803 85 S HN 1.097 nan 8.310 nan 0.000 0.504 86 A N 0.223 122.816 122.820 -0.379 0.000 2.587 86 A HA 0.761 5.081 4.320 -0.000 0.000 0.293 86 A C -1.994 175.296 177.584 -0.490 0.000 1.087 86 A CA -0.853 51.053 52.037 -0.218 0.000 0.692 86 A CB 0.841 19.901 19.000 0.099 0.000 1.291 86 A HN 0.314 nan 8.150 nan 0.000 0.407 87 Y N 0.018 120.356 120.300 0.063 0.000 2.446 87 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 87 Y C -0.054 175.783 175.900 -0.106 0.000 0.984 87 Y CA -0.685 57.356 58.100 -0.099 0.000 1.058 87 Y CB 1.639 39.956 38.460 -0.238 0.000 1.220 87 Y HN 0.737 nan 8.280 nan 0.000 0.455 88 F N 0.246 120.158 119.950 -0.062 0.000 2.450 88 F HA 0.885 5.411 4.527 -0.000 0.000 0.328 88 F C -1.559 174.083 175.800 -0.262 0.000 1.068 88 F CA -1.811 56.178 58.000 -0.017 0.000 1.007 88 F CB 0.788 39.810 39.000 0.037 0.000 1.251 88 F HN 0.157 nan 8.300 nan 0.000 0.492 89 F N 0.805 120.930 119.950 0.290 0.000 2.522 89 F HA 0.424 4.951 4.527 -0.000 0.000 0.324 89 F C 1.105 177.084 175.800 0.299 0.000 1.077 89 F CA -0.989 57.106 58.000 0.159 0.000 0.944 89 F CB 1.444 40.499 39.000 0.092 0.000 1.175 89 F HN 0.482 nan 8.300 nan 0.000 0.468 90 N N 1.282 120.200 118.700 0.363 0.000 2.216 90 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 90 N C -0.392 175.240 175.510 0.204 0.000 1.017 90 N CA 1.018 54.235 53.050 0.278 0.000 0.861 90 N CB 0.109 38.711 38.487 0.192 0.000 0.986 90 N HN 0.611 nan 8.380 nan 0.000 0.428 91 K N -2.022 118.498 120.400 0.200 0.000 2.568 91 K HA 0.353 4.673 4.320 -0.000 0.000 0.273 91 K C 0.086 176.757 176.600 0.118 0.000 0.951 91 K CA -0.595 55.773 56.287 0.133 0.000 0.854 91 K CB 0.854 33.411 32.500 0.095 0.000 1.424 91 K HN -0.367 nan 8.250 nan 0.000 0.427 92 T N 0.196 114.792 114.554 0.069 0.000 2.721 92 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 92 T C 1.902 176.620 174.700 0.030 0.000 1.038 92 T CA 2.401 64.517 62.100 0.027 0.000 1.145 92 T CB -0.353 68.522 68.868 0.013 0.000 0.858 92 T HN 0.760 nan 8.240 nan 0.000 0.459 93 S N 1.806 117.535 115.700 0.049 0.000 2.359 93 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 93 S C 1.933 176.578 174.600 0.074 0.000 1.039 93 S CA 1.813 60.043 58.200 0.051 0.000 1.042 93 S CB -0.467 62.764 63.200 0.052 0.000 0.915 93 S HN 0.677 nan 8.310 nan 0.000 0.439 94 E N 0.549 120.820 120.200 0.117 0.000 2.204 94 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 94 E C 2.048 178.794 176.600 0.244 0.000 0.989 94 E CA 0.998 57.506 56.400 0.179 0.000 0.824 94 E CB -0.312 29.514 29.700 0.209 0.000 0.756 94 E HN 0.529 nan 8.360 nan 0.000 0.477 95 L N 0.864 122.156 121.223 0.115 0.000 2.093 95 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 95 L C 1.908 178.780 176.870 0.004 0.000 1.085 95 L CA 1.443 56.189 54.840 -0.158 0.000 0.755 95 L CB -0.092 41.698 42.059 -0.449 0.000 0.904 95 L HN 0.062 nan 8.230 nan 0.000 0.435 96 I N -0.566 120.010 120.570 0.011 0.000 2.233 96 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 96 I C 2.088 178.219 176.117 0.023 0.000 1.093 96 I CA 1.052 62.350 61.300 -0.003 0.000 1.380 96 I CB -0.507 37.490 38.000 -0.006 0.000 1.067 96 I HN 0.234 nan 8.210 nan 0.000 0.413 97 D N 0.958 121.402 120.400 0.074 0.000 2.127 97 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 97 D C 1.932 178.293 176.300 0.101 0.000 1.000 97 D CA 1.642 55.691 54.000 0.082 0.000 0.839 97 D CB -0.567 40.300 40.800 0.112 0.000 0.955 97 D HN 0.299 nan 8.370 nan 0.000 0.446 98 F N 1.823 121.811 119.950 0.064 0.000 2.120 98 F HA -0.209 4.317 4.527 -0.001 0.000 0.300 98 F C 1.853 177.679 175.800 0.044 0.000 1.095 98 F CA 1.404 59.456 58.000 0.087 0.000 1.249 98 F CB -0.062 39.082 39.000 0.240 0.000 0.995 98 F HN -0.209 nan 8.300 nan 0.000 0.480 99 K N 0.751 120.913 120.400 -0.398 0.000 2.283 99 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 99 K C 1.129 177.544 176.600 -0.309 0.000 1.048 99 K CA 1.218 57.206 56.287 -0.500 0.000 0.948 99 K CB -0.410 31.951 32.500 -0.232 0.000 0.742 99 K HN 0.554 nan 8.250 nan 0.000 0.458 100 E N 0.744 120.836 120.200 -0.181 0.000 2.437 100 E HA 0.048 4.397 4.350 -0.000 0.000 0.195 100 E C -0.541 176.003 176.600 -0.093 0.000 1.029 100 E CA -0.239 56.094 56.400 -0.113 0.000 0.948 100 E CB 0.303 29.967 29.700 -0.060 0.000 1.082 100 E HN -0.074 nan 8.360 nan 0.000 0.456 101 K N 0.401 120.719 120.400 -0.137 0.000 3.016 101 K HA -0.229 4.091 4.320 -0.000 0.000 0.262 101 K C 0.676 177.268 176.600 -0.014 0.000 1.043 101 K CA 0.468 56.710 56.287 -0.076 0.000 0.761 101 K CB -1.321 31.139 32.500 -0.065 0.000 1.230 101 K HN 0.153 nan 8.250 nan 0.000 0.485 102 R N -0.531 119.976 120.500 0.011 0.000 2.365 102 R HA 0.181 4.521 4.340 -0.000 0.000 0.223 102 R C 0.601 176.939 176.300 0.063 0.000 0.899 102 R CA 0.034 56.152 56.100 0.031 0.000 1.059 102 R CB 0.532 30.848 30.300 0.027 0.000 1.086 102 R HN 0.225 nan 8.270 nan 0.000 0.522 103 R N -0.301 120.269 120.500 0.116 0.000 2.799 103 R HA 0.558 4.898 4.340 -0.000 0.000 0.270 103 R C -1.964 174.465 176.300 0.216 0.000 1.010 103 R CA -0.541 55.645 56.100 0.145 0.000 0.916 103 R CB 1.910 32.323 30.300 0.188 0.000 1.228 103 R HN 0.007 nan 8.270 nan 0.000 0.469 104 A N 1.180 124.054 122.820 0.089 0.000 2.337 104 A HA 0.703 5.023 4.320 -0.000 0.000 0.329 104 A C -1.014 176.440 177.584 -0.216 0.000 1.146 104 A CA -0.365 51.684 52.037 0.020 0.000 0.800 104 A CB 1.620 20.565 19.000 -0.092 0.000 1.220 104 A HN 0.673 nan 8.150 nan 0.000 0.472 105 S N 0.694 116.186 115.700 -0.347 0.000 2.558 105 S HA 0.523 4.993 4.470 -0.000 0.000 0.277 105 S C -0.679 173.569 174.600 -0.586 0.000 1.143 105 S CA -0.468 57.288 58.200 -0.740 0.000 0.865 105 S CB 0.237 62.779 63.200 -1.096 0.000 1.102 105 S HN 0.531 nan 8.310 nan 0.000 0.454 106 F N 2.110 121.751 119.950 -0.514 0.000 2.512 106 F HA 0.332 4.858 4.527 -0.000 0.000 0.296 106 F C 2.079 177.871 175.800 -0.013 0.000 1.110 106 F CA 1.082 58.887 58.000 -0.325 0.000 1.446 106 F CB -0.346 38.216 39.000 -0.729 0.000 1.092 106 F HN 0.964 nan 8.300 nan 0.000 0.554 107 E N -1.063 119.183 120.200 0.077 0.000 4.153 107 E HA -0.394 3.956 4.350 -0.000 0.000 0.193 107 E C -0.269 176.702 176.600 0.619 0.000 1.249 107 E CA 1.910 58.530 56.400 0.367 0.000 2.292 107 E CB -1.256 28.751 29.700 0.512 0.000 1.844 107 E HN 0.304 nan 8.360 nan 0.000 0.356 108 Y N -0.243 120.292 120.300 0.391 0.000 2.562 108 Y HA 0.541 5.091 4.550 -0.000 0.000 0.343 108 Y C 0.999 176.919 175.900 0.034 0.000 1.025 108 Y CA 0.112 58.266 58.100 0.090 0.000 1.082 108 Y CB 1.804 40.106 38.460 -0.262 0.000 1.264 108 Y HN 0.150 nan 8.280 nan 0.000 0.478 109 G N 2.602 110.945 108.800 -0.761 0.000 2.448 109 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 109 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 109 G C 1.428 176.011 174.900 -0.529 0.000 1.127 109 G CA 0.401 45.173 45.100 -0.547 0.000 0.766 109 G HN 0.640 nan 8.290 nan 0.000 0.552 110 R N -0.869 119.158 120.500 -0.788 0.000 2.280 110 R HA 0.001 4.341 4.340 -0.000 0.000 0.207 110 R C 0.920 177.050 176.300 -0.283 0.000 1.043 110 R CA 0.543 56.357 56.100 -0.477 0.000 1.006 110 R CB -0.027 30.039 30.300 -0.389 0.000 0.885 110 R HN 0.504 nan 8.270 nan 0.000 0.467 111 Y N -1.565 118.645 120.300 -0.150 0.000 2.467 111 Y HA 0.423 4.972 4.550 -0.000 0.000 0.250 111 Y C 0.941 176.809 175.900 -0.055 0.000 1.155 111 Y CA -0.140 57.779 58.100 -0.302 0.000 1.249 111 Y CB 0.906 39.208 38.460 -0.263 0.000 1.146 111 Y HN 0.052 nan 8.280 nan 0.000 0.524 112 G N 0.238 108.995 108.800 -0.071 0.000 2.352 112 G HA2 0.249 4.209 3.960 -0.000 0.000 0.302 112 G HA3 0.249 4.209 3.960 -0.000 0.000 0.302 112 G C -2.058 172.229 174.900 -1.021 0.000 1.370 112 G CA -0.942 43.857 45.100 -0.501 0.000 0.918 112 G HN 0.099 nan 8.290 nan 0.000 0.610 113 N N 0.037 117.799 118.700 -1.565 0.000 2.710 113 N HA 0.393 5.133 4.740 -0.000 0.000 0.257 113 N C -2.216 172.916 175.510 -0.630 0.000 1.140 113 N CA -0.953 51.531 53.050 -0.944 0.000 0.953 113 N CB 2.799 41.103 38.487 -0.305 0.000 1.664 113 N HN 0.194 nan 8.380 nan 0.000 0.497 114 P HA -0.133 nan 4.420 nan 0.000 0.214 114 P C 1.209 178.550 177.300 0.067 0.000 1.163 114 P CA 1.891 65.099 63.100 0.180 0.000 0.883 114 P CB -0.085 31.741 31.700 0.210 0.000 0.788 115 T N -2.106 112.467 114.554 0.031 0.000 3.098 115 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 115 T C 1.491 176.199 174.700 0.013 0.000 1.145 115 T CA 1.542 63.664 62.100 0.036 0.000 1.092 115 T CB -0.816 68.075 68.868 0.038 0.000 0.908 115 T HN 0.056 nan 8.240 nan 0.000 0.526 116 T N 0.481 115.012 114.554 -0.038 0.000 3.034 116 T HA 0.090 4.440 4.350 -0.000 0.000 0.248 116 T C 1.994 176.676 174.700 -0.030 0.000 1.040 116 T CA 0.921 62.992 62.100 -0.049 0.000 1.107 116 T CB 0.070 68.882 68.868 -0.093 0.000 0.932 116 T HN 0.393 nan 8.240 nan 0.000 0.474 117 V N 0.734 120.642 119.914 -0.010 0.000 2.407 117 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 117 V C 2.461 178.573 176.094 0.030 0.000 1.055 117 V CA 1.145 63.475 62.300 0.049 0.000 1.049 117 V CB -1.600 30.319 31.823 0.161 0.000 0.662 117 V HN 0.255 nan 8.190 nan 0.000 0.455 118 V N 0.456 120.387 119.914 0.028 0.000 2.252 118 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 118 V C 2.563 178.636 176.094 -0.035 0.000 1.056 118 V CA 2.591 64.893 62.300 0.003 0.000 1.022 118 V CB -0.755 31.078 31.823 0.017 0.000 0.641 118 V HN 0.585 nan 8.190 nan 0.000 0.445 119 L N -0.107 121.096 121.223 -0.033 0.000 2.131 119 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 119 L C 2.269 179.106 176.870 -0.055 0.000 1.092 119 L CA 1.856 56.663 54.840 -0.055 0.000 0.759 119 L CB -0.732 41.297 42.059 -0.050 0.000 0.903 119 L HN 0.383 nan 8.230 nan 0.000 0.435 120 E N -0.489 119.691 120.200 -0.034 0.000 2.047 120 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 120 E C 1.961 178.540 176.600 -0.035 0.000 0.987 120 E CA 1.462 57.847 56.400 -0.025 0.000 0.799 120 E CB -0.031 29.670 29.700 0.002 0.000 0.752 120 E HN 0.648 nan 8.360 nan 0.000 0.449 121 E N 0.618 120.794 120.200 -0.039 0.000 2.208 121 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 121 E C 1.974 178.494 176.600 -0.133 0.000 0.988 121 E CA 0.527 56.889 56.400 -0.062 0.000 0.828 121 E CB 0.042 29.712 29.700 -0.049 0.000 0.763 121 E HN 0.081 nan 8.360 nan 0.000 0.478 122 K N 1.320 121.634 120.400 -0.143 0.000 2.001 122 K HA -0.124 4.195 4.320 -0.000 0.000 0.208 122 K C 2.072 178.588 176.600 -0.141 0.000 1.048 122 K CA 1.003 57.180 56.287 -0.183 0.000 0.932 122 K CB -0.030 32.378 32.500 -0.154 0.000 0.715 122 K HN 0.002 nan 8.250 nan 0.000 0.437 123 I N 0.871 121.379 120.570 -0.105 0.000 2.315 123 I HA -0.241 3.928 4.170 -0.000 0.000 0.248 123 I C 2.226 178.304 176.117 -0.066 0.000 1.117 123 I CA 0.945 62.191 61.300 -0.090 0.000 1.404 123 I CB -0.098 37.855 38.000 -0.079 0.000 1.071 123 I HN 0.152 nan 8.210 nan 0.000 0.419 124 S N 0.458 116.126 115.700 -0.054 0.000 2.400 124 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 124 S C 2.208 176.788 174.600 -0.034 0.000 1.025 124 S CA 1.360 59.542 58.200 -0.030 0.000 0.993 124 S CB -0.313 62.876 63.200 -0.019 0.000 0.808 124 S HN 0.560 nan 8.310 nan 0.000 0.478 125 A N 1.324 124.103 122.820 -0.068 0.000 1.873 125 A HA 0.030 4.349 4.320 -0.000 0.000 0.215 125 A C 2.104 179.657 177.584 -0.050 0.000 1.186 125 A CA 1.036 53.035 52.037 -0.064 0.000 0.616 125 A CB -0.724 18.193 19.000 -0.138 0.000 0.823 125 A HN 0.443 nan 8.150 nan 0.000 0.442 126 L N -0.349 120.833 121.223 -0.068 0.000 2.012 126 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 126 L C 2.315 179.166 176.870 -0.031 0.000 1.073 126 L CA 1.470 56.276 54.840 -0.057 0.000 0.748 126 L CB -0.529 41.484 42.059 -0.078 0.000 0.891 126 L HN 0.405 nan 8.230 nan 0.000 0.431 127 E N 0.012 120.200 120.200 -0.019 0.000 2.511 127 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 127 E C 1.351 177.958 176.600 0.011 0.000 1.066 127 E CA 0.749 57.156 56.400 0.011 0.000 0.871 127 E CB 0.017 29.739 29.700 0.036 0.000 0.863 127 E HN 0.548 nan 8.360 nan 0.000 0.520 128 G N 1.733 110.534 108.800 0.001 0.000 2.283 128 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 128 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 128 G C 0.439 175.348 174.900 0.014 0.000 1.029 128 G CA 0.458 45.562 45.100 0.007 0.000 0.840 128 G HN 0.497 nan 8.290 nan 0.000 0.505 129 A N -0.997 121.832 122.820 0.014 0.000 2.287 129 A HA 0.771 5.090 4.320 -0.000 0.000 0.273 129 A C 1.119 178.713 177.584 0.017 0.000 1.091 129 A CA 0.762 52.810 52.037 0.019 0.000 0.817 129 A CB 0.631 19.644 19.000 0.021 0.000 1.069 129 A HN 0.508 nan 8.150 nan 0.000 0.492 130 E N -0.614 119.597 120.200 0.019 0.000 2.230 130 E HA 0.096 4.446 4.350 -0.000 0.000 0.192 130 E C 0.304 176.916 176.600 0.020 0.000 0.987 130 E CA 0.936 57.348 56.400 0.020 0.000 0.841 130 E CB 0.155 29.866 29.700 0.019 0.000 0.783 130 E HN 0.637 nan 8.360 nan 0.000 0.481 131 S N -1.217 114.493 115.700 0.018 0.000 2.565 131 S HA 0.365 4.834 4.470 -0.000 0.000 0.274 131 S C -1.243 173.363 174.600 0.011 0.000 1.144 131 S CA -0.804 57.406 58.200 0.017 0.000 0.849 131 S CB 1.897 65.109 63.200 0.021 0.000 1.103 131 S HN -0.011 nan 8.310 nan 0.000 0.455 132 T N 2.959 117.517 114.554 0.007 0.000 2.900 132 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 132 T C -1.517 173.175 174.700 -0.013 0.000 1.044 132 T CA -0.462 61.636 62.100 -0.003 0.000 0.995 132 T CB 1.416 70.279 68.868 -0.009 0.000 1.072 132 T HN 0.678 nan 8.240 nan 0.000 0.473 133 L N 3.147 124.348 121.223 -0.037 0.000 2.356 133 L HA 0.706 5.046 4.340 -0.000 0.000 0.277 133 L C -1.633 175.173 176.870 -0.106 0.000 0.996 133 L CA -0.573 54.221 54.840 -0.076 0.000 0.822 133 L CB 1.067 43.054 42.059 -0.120 0.000 1.256 133 L HN 0.577 nan 8.230 nan 0.000 0.413 134 L N 5.439 126.602 121.223 -0.100 0.000 2.309 134 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 134 L C -0.151 176.638 176.870 -0.134 0.000 1.036 134 L CA 0.064 54.848 54.840 -0.094 0.000 0.806 134 L CB 1.728 43.755 42.059 -0.053 0.000 1.220 134 L HN 0.745 nan 8.230 nan 0.000 0.429 135 M N 0.739 120.270 119.600 -0.114 0.000 2.775 135 M HA 0.487 4.967 4.480 -0.000 0.000 0.296 135 M C 0.860 177.147 176.300 -0.023 0.000 1.248 135 M CA -0.322 54.931 55.300 -0.079 0.000 0.800 135 M CB 1.669 34.191 32.600 -0.130 0.000 1.765 135 M HN 0.550 nan 8.290 nan 0.000 0.472 136 A N -0.118 122.709 122.820 0.012 0.000 2.019 136 A HA 0.129 4.448 4.320 -0.000 0.000 0.219 136 A C 0.680 178.242 177.584 -0.037 0.000 1.164 136 A CA 1.787 53.820 52.037 -0.007 0.000 0.644 136 A CB -0.499 18.505 19.000 0.006 0.000 0.805 136 A HN 0.830 nan 8.150 nan 0.000 0.449 137 S N -5.147 110.522 115.700 -0.051 0.000 2.636 137 S HA 0.495 4.965 4.470 -0.000 0.000 0.266 137 S C 0.951 175.498 174.600 -0.089 0.000 1.147 137 S CA 0.210 58.367 58.200 -0.072 0.000 0.815 137 S CB 0.571 63.730 63.200 -0.069 0.000 1.119 137 S HN 0.821 nan 8.310 nan 0.000 0.470 138 G N 0.803 109.539 108.800 -0.108 0.000 2.433 138 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.216 138 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.216 138 G C 1.248 176.070 174.900 -0.131 0.000 1.186 138 G CA 1.144 46.169 45.100 -0.124 0.000 0.779 138 G HN 0.563 nan 8.290 nan 0.000 0.543 139 M N 0.283 119.809 119.600 -0.124 0.000 2.267 139 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 139 M C 2.636 178.828 176.300 -0.179 0.000 1.063 139 M CA 0.547 55.767 55.300 -0.134 0.000 1.090 139 M CB -1.408 31.143 32.600 -0.081 0.000 1.392 139 M HN 0.416 nan 8.290 nan 0.000 0.422 140 C N 0.261 119.481 119.300 -0.133 0.000 2.457 140 C HA 0.016 4.475 4.460 -0.000 0.000 0.278 140 C C 2.921 177.830 174.990 -0.136 0.000 1.309 140 C CA 1.151 60.096 59.018 -0.120 0.000 1.735 140 C CB -1.070 26.633 27.740 -0.062 0.000 1.992 140 C HN 0.589 nan 8.230 nan 0.000 0.493 141 A N 0.313 123.054 122.820 -0.132 0.000 1.873 141 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 141 A C 2.354 179.845 177.584 -0.155 0.000 1.186 141 A CA 2.294 54.252 52.037 -0.131 0.000 0.616 141 A CB -0.944 17.995 19.000 -0.101 0.000 0.823 141 A HN 0.636 nan 8.150 nan 0.000 0.442 142 S N -0.487 115.098 115.700 -0.190 0.000 2.356 142 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 142 S C 2.064 176.462 174.600 -0.336 0.000 1.032 142 S CA 1.789 59.824 58.200 -0.275 0.000 1.005 142 S CB -0.685 62.338 63.200 -0.294 0.000 0.867 142 S HN 0.648 nan 8.310 nan 0.000 0.449 143 T N 2.253 116.558 114.554 -0.414 0.000 2.674 143 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 143 T C 1.961 176.507 174.700 -0.258 0.000 1.039 143 T CA 1.304 63.048 62.100 -0.595 0.000 1.150 143 T CB -0.409 67.988 68.868 -0.785 0.000 0.864 143 T HN 0.167 nan 8.240 nan 0.000 0.427 144 V N 2.137 121.955 119.914 -0.160 0.000 2.407 144 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 144 V C 2.441 178.510 176.094 -0.041 0.000 1.055 144 V CA 1.689 63.958 62.300 -0.053 0.000 1.049 144 V CB -0.633 31.180 31.823 -0.016 0.000 0.662 144 V HN 0.525 nan 8.190 nan 0.000 0.455 145 M N -0.549 119.003 119.600 -0.080 0.000 2.086 145 M HA -0.166 4.313 4.480 -0.000 0.000 0.261 145 M C 2.194 178.472 176.300 -0.038 0.000 1.067 145 M CA 2.081 57.345 55.300 -0.061 0.000 1.116 145 M CB -0.277 32.273 32.600 -0.084 0.000 1.348 145 M HN 0.282 nan 8.290 nan 0.000 0.407 146 L N 0.532 121.723 121.223 -0.053 0.000 2.017 146 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 146 L C 2.487 179.399 176.870 0.069 0.000 1.073 146 L CA 1.191 56.037 54.840 0.010 0.000 0.745 146 L CB -0.660 41.449 42.059 0.082 0.000 0.894 146 L HN 0.380 nan 8.230 nan 0.000 0.432 147 L N -0.783 120.502 121.223 0.103 0.000 2.131 147 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 147 L C 2.662 179.567 176.870 0.058 0.000 1.092 147 L CA 1.022 55.925 54.840 0.105 0.000 0.759 147 L CB -0.570 41.568 42.059 0.133 0.000 0.903 147 L HN 0.253 nan 8.230 nan 0.000 0.435 148 A N -0.622 122.220 122.820 0.038 0.000 1.984 148 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 148 A C 2.111 179.709 177.584 0.023 0.000 1.173 148 A CA 0.679 52.732 52.037 0.026 0.000 0.673 148 A CB -0.125 18.884 19.000 0.014 0.000 0.830 148 A HN 0.334 nan 8.150 nan 0.000 0.453 149 L N -0.551 120.686 121.223 0.023 0.000 2.357 149 L HA 0.125 4.465 4.340 -0.000 0.000 0.211 149 L C -0.016 176.875 176.870 0.035 0.000 1.075 149 L CA 0.120 54.976 54.840 0.026 0.000 0.830 149 L CB 0.108 42.182 42.059 0.026 0.000 0.996 149 L HN 0.031 nan 8.230 nan 0.000 0.467 150 V N 2.056 121.993 119.914 0.038 0.000 2.385 150 V HA 0.223 4.343 4.120 -0.000 0.000 0.269 150 V C -1.954 174.165 176.094 0.041 0.000 1.043 150 V CA -1.415 60.911 62.300 0.044 0.000 0.906 150 V CB 0.621 32.470 31.823 0.044 0.000 0.995 150 V HN 0.032 nan 8.190 nan 0.000 0.467 151 P HA 0.303 nan 4.420 nan 0.000 0.273 151 P C -0.318 177.002 177.300 0.034 0.000 1.250 151 P CA -0.358 62.764 63.100 0.035 0.000 0.793 151 P CB 0.536 32.256 31.700 0.035 0.000 1.011 152 A N 0.707 123.542 122.820 0.026 0.000 2.462 152 A HA 0.443 4.763 4.320 -0.000 0.000 0.243 152 A C 1.458 179.057 177.584 0.024 0.000 1.076 152 A CA 0.534 52.583 52.037 0.020 0.000 0.773 152 A CB -1.438 17.571 19.000 0.015 0.000 1.010 152 A HN 0.882 nan 8.150 nan 0.000 0.493 153 G N 1.369 110.183 108.800 0.023 0.000 2.189 153 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.267 153 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.267 153 G C 0.962 175.890 174.900 0.047 0.000 0.975 153 G CA 0.907 46.023 45.100 0.027 0.000 0.644 153 G HN 1.892 nan 8.290 nan 0.000 0.537 154 G N -1.132 107.704 108.800 0.061 0.000 2.653 154 G HA2 0.480 4.440 3.960 -0.000 0.000 0.265 154 G HA3 0.480 4.440 3.960 -0.000 0.000 0.265 154 G C -0.341 174.660 174.900 0.168 0.000 1.237 154 G CA 0.193 45.349 45.100 0.094 0.000 0.946 154 G HN 0.656 nan 8.290 nan 0.000 0.522 155 H N -1.122 117.974 119.070 0.044 0.000 2.572 155 H HA 0.665 5.221 4.556 -0.000 0.000 0.359 155 H C -0.850 174.525 175.328 0.078 0.000 1.134 155 H CA -0.930 55.151 56.048 0.056 0.000 1.187 155 H CB 1.359 31.155 29.762 0.057 0.000 1.597 155 H HN 0.288 nan 8.280 nan 0.000 0.524 156 I N 4.323 124.707 120.570 -0.311 0.000 2.828 156 I HA 0.418 4.588 4.170 -0.000 0.000 0.302 156 I C -1.101 174.843 176.117 -0.288 0.000 1.101 156 I CA -1.048 60.140 61.300 -0.187 0.000 1.031 156 I CB 2.146 40.124 38.000 -0.037 0.000 1.231 156 I HN 0.320 nan 8.210 nan 0.000 0.427 157 V N 4.177 124.073 119.914 -0.030 0.000 2.577 157 V HA 0.591 4.711 4.120 -0.000 0.000 0.303 157 V C -0.332 175.878 176.094 0.193 0.000 1.042 157 V CA -0.349 62.014 62.300 0.104 0.000 0.872 157 V CB 2.021 33.985 31.823 0.236 0.000 0.998 157 V HN 0.897 nan 8.190 nan 0.000 0.423 158 T N -0.110 114.531 114.554 0.145 0.000 2.843 158 T HA 0.650 5.000 4.350 -0.000 0.000 0.302 158 T C -0.087 174.677 174.700 0.106 0.000 1.232 158 T CA -0.199 61.938 62.100 0.062 0.000 1.009 158 T CB 1.903 70.833 68.868 0.103 0.000 1.254 158 T HN 0.819 nan 8.240 nan 0.000 0.504 159 T N -1.191 113.394 114.554 0.052 0.000 2.754 159 T HA 0.346 4.696 4.350 -0.000 0.000 0.286 159 T C 1.625 176.337 174.700 0.021 0.000 0.997 159 T CA 0.322 62.460 62.100 0.063 0.000 0.982 159 T CB 0.366 69.261 68.868 0.044 0.000 1.027 159 T HN 1.051 nan 8.240 nan 0.000 0.529 160 T N -2.277 112.273 114.554 -0.008 0.000 3.118 160 T HA 0.079 4.429 4.350 -0.000 0.000 0.260 160 T C 0.683 175.252 174.700 -0.218 0.000 1.139 160 T CA 0.608 62.621 62.100 -0.145 0.000 1.085 160 T CB -0.359 68.434 68.868 -0.124 0.000 0.934 160 T HN 0.633 nan 8.240 nan 0.000 0.518 161 D N 0.337 120.694 120.400 -0.071 0.000 2.342 161 D HA 0.232 4.872 4.640 -0.000 0.000 0.221 161 D C 0.386 176.699 176.300 0.023 0.000 1.101 161 D CA -0.351 53.633 54.000 -0.027 0.000 0.837 161 D CB -0.310 40.510 40.800 0.034 0.000 0.938 161 D HN 0.428 nan 8.370 nan 0.000 0.508 162 C N 1.481 120.798 119.300 0.029 0.000 2.597 162 C HA -0.077 4.383 4.460 -0.000 0.000 0.412 162 C C 0.599 175.699 174.990 0.184 0.000 1.348 162 C CA -0.408 58.683 59.018 0.121 0.000 1.769 162 C CB -0.833 26.994 27.740 0.144 0.000 2.641 162 C HN 0.345 nan 8.230 nan 0.000 0.612 163 Y N 5.333 125.708 120.300 0.125 0.000 2.881 163 Y HA 0.043 4.593 4.550 -0.000 0.000 0.335 163 Y C 1.611 177.567 175.900 0.093 0.000 1.263 163 Y CA 1.094 59.267 58.100 0.122 0.000 1.572 163 Y CB 0.154 38.700 38.460 0.144 0.000 1.237 163 Y HN 0.885 nan 8.280 nan 0.000 0.568 164 R N 3.696 124.044 120.500 -0.253 0.000 2.143 164 R HA -0.325 4.015 4.340 -0.000 0.000 0.239 164 R C 2.038 178.266 176.300 -0.121 0.000 1.126 164 R CA 2.697 58.677 56.100 -0.199 0.000 0.927 164 R CB -0.195 29.899 30.300 -0.343 0.000 0.860 164 R HN 0.745 nan 8.270 nan 0.000 0.433 165 K N -0.759 119.515 120.400 -0.210 0.000 2.059 165 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 165 K C 1.986 178.661 176.600 0.125 0.000 1.050 165 K CA 2.481 58.763 56.287 -0.008 0.000 0.927 165 K CB -0.378 32.160 32.500 0.064 0.000 0.714 165 K HN 0.324 nan 8.250 nan 0.000 0.447 166 T N -0.351 114.333 114.554 0.216 0.000 2.867 166 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 166 T C 1.773 176.597 174.700 0.206 0.000 1.057 166 T CA 1.446 63.675 62.100 0.215 0.000 1.136 166 T CB -0.202 68.813 68.868 0.246 0.000 0.874 166 T HN 0.225 nan 8.240 nan 0.000 0.466 167 R N 0.934 121.529 120.500 0.158 0.000 2.073 167 R HA 0.071 4.410 4.340 -0.000 0.000 0.234 167 R C 2.250 178.614 176.300 0.107 0.000 1.134 167 R CA 1.232 57.405 56.100 0.122 0.000 0.952 167 R CB -0.613 29.738 30.300 0.084 0.000 0.850 167 R HN 0.375 nan 8.270 nan 0.000 0.433 168 I N -0.014 120.615 120.570 0.098 0.000 2.163 168 I HA -0.283 3.886 4.170 -0.000 0.000 0.243 168 I C 2.036 178.217 176.117 0.107 0.000 1.085 168 I CA 1.411 62.762 61.300 0.084 0.000 1.347 168 I CB -0.355 37.685 38.000 0.066 0.000 1.044 168 I HN 0.203 nan 8.210 nan 0.000 0.408 169 F N 1.677 121.632 119.950 0.008 0.000 2.134 169 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 169 F C 2.248 178.047 175.800 -0.002 0.000 1.097 169 F CA 1.650 59.649 58.000 -0.001 0.000 1.264 169 F CB -0.215 38.778 39.000 -0.012 0.000 1.001 169 F HN -0.087 nan 8.300 nan 0.000 0.479 170 I N -0.110 120.480 120.570 0.034 0.000 2.493 170 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 170 I C 1.634 177.703 176.117 -0.080 0.000 1.160 170 I CA 1.364 62.629 61.300 -0.059 0.000 1.445 170 I CB -0.472 37.565 38.000 0.061 0.000 1.086 170 I HN 0.225 nan 8.210 nan 0.000 0.433 171 E N -0.333 119.845 120.200 -0.037 0.000 2.476 171 E HA -0.032 4.318 4.350 -0.000 0.000 0.199 171 E C 1.718 178.293 176.600 -0.042 0.000 1.021 171 E CA 0.891 57.280 56.400 -0.019 0.000 0.907 171 E CB 0.408 30.125 29.700 0.028 0.000 0.974 171 E HN 0.529 nan 8.360 nan 0.000 0.489 172 T N -2.362 112.142 114.554 -0.084 0.000 3.028 172 T HA 0.132 4.482 4.350 -0.000 0.000 0.250 172 T C 1.641 176.261 174.700 -0.134 0.000 0.979 172 T CA -0.211 61.843 62.100 -0.076 0.000 1.004 172 T CB 0.185 69.034 68.868 -0.032 0.000 1.120 172 T HN -0.104 nan 8.240 nan 0.000 0.482 173 I N 1.568 121.975 120.570 -0.271 0.000 2.499 173 I HA 0.287 4.457 4.170 -0.000 0.000 0.243 173 I C 2.543 178.444 176.117 -0.360 0.000 1.085 173 I CA 0.457 61.552 61.300 -0.341 0.000 1.422 173 I CB -1.318 36.349 38.000 -0.556 0.000 1.165 173 I HN 0.210 nan 8.210 nan 0.000 0.440 174 L N 1.742 122.651 121.223 -0.523 0.000 2.081 174 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 174 L C -0.230 176.548 176.870 -0.153 0.000 1.080 174 L CA 1.744 56.390 54.840 -0.323 0.000 0.754 174 L CB -2.080 39.803 42.059 -0.293 0.000 0.893 174 L HN 0.208 nan 8.230 nan 0.000 0.433 175 P HA -0.179 nan 4.420 nan 0.000 0.220 175 P C 1.164 178.435 177.300 -0.049 0.000 1.148 175 P CA 1.318 64.382 63.100 -0.060 0.000 0.803 175 P CB -0.084 31.589 31.700 -0.046 0.000 0.782 176 K N -0.099 120.261 120.400 -0.067 0.000 2.152 176 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 176 K C 1.936 178.518 176.600 -0.030 0.000 1.048 176 K CA 1.318 57.578 56.287 -0.044 0.000 0.933 176 K CB -0.373 32.097 32.500 -0.049 0.000 0.721 176 K HN 0.278 nan 8.250 nan 0.000 0.447 177 M N -0.835 118.743 119.600 -0.036 0.000 2.494 177 M HA 0.214 4.694 4.480 -0.000 0.000 0.232 177 M C 0.861 177.157 176.300 -0.007 0.000 1.137 177 M CA 0.699 55.989 55.300 -0.017 0.000 1.012 177 M CB 0.562 33.153 32.600 -0.015 0.000 1.567 177 M HN 0.324 nan 8.290 nan 0.000 0.486 178 G N 2.227 111.021 108.800 -0.009 0.000 2.159 178 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.256 178 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.256 178 G C 0.102 175.011 174.900 0.015 0.000 0.977 178 G CA -0.257 44.844 45.100 0.002 0.000 0.652 178 G HN 0.519 nan 8.290 nan 0.000 0.531 179 I N 1.663 122.239 120.570 0.011 0.000 2.556 179 I HA 0.410 4.579 4.170 -0.000 0.000 0.284 179 I C 0.967 177.120 176.117 0.061 0.000 1.114 179 I CA 0.587 61.910 61.300 0.038 0.000 1.418 179 I CB 1.296 39.303 38.000 0.013 0.000 1.394 179 I HN 0.193 nan 8.210 nan 0.000 0.552 180 T N 4.908 119.551 114.554 0.148 0.000 2.912 180 T HA 0.805 5.155 4.350 -0.000 0.000 0.288 180 T C -0.731 174.144 174.700 0.291 0.000 1.030 180 T CA -0.556 61.669 62.100 0.209 0.000 1.020 180 T CB 1.572 70.555 68.868 0.192 0.000 1.056 180 T HN 0.714 nan 8.240 nan 0.000 0.480 181 A N 2.324 125.261 122.820 0.194 0.000 2.401 181 A HA 0.725 5.045 4.320 -0.000 0.000 0.310 181 A C -0.263 177.401 177.584 0.133 0.000 1.075 181 A CA -0.782 51.294 52.037 0.065 0.000 0.746 181 A CB 1.667 20.694 19.000 0.045 0.000 1.277 181 A HN 0.808 nan 8.150 nan 0.000 0.425 182 T N 1.826 116.399 114.554 0.031 0.000 2.788 182 T HA 0.454 4.804 4.350 -0.000 0.000 0.296 182 T C -0.545 174.218 174.700 0.105 0.000 1.009 182 T CA -0.237 61.935 62.100 0.120 0.000 0.949 182 T CB 0.852 69.817 68.868 0.162 0.000 0.946 182 T HN 0.428 nan 8.240 nan 0.000 0.453 183 V N 6.496 126.480 119.914 0.117 0.000 2.348 183 V HA 0.441 4.561 4.120 -0.000 0.000 0.270 183 V C 0.500 176.666 176.094 0.120 0.000 1.037 183 V CA -0.602 61.767 62.300 0.116 0.000 0.872 183 V CB -0.119 31.773 31.823 0.116 0.000 1.002 183 V HN 0.787 nan 8.190 nan 0.000 0.464 184 I N 1.211 121.856 120.570 0.125 0.000 3.449 184 I HA 0.739 4.909 4.170 -0.000 0.000 0.294 184 I C -0.194 175.986 176.117 0.105 0.000 1.163 184 I CA -0.971 60.397 61.300 0.114 0.000 1.010 184 I CB 1.819 39.886 38.000 0.111 0.000 1.307 184 I HN 0.483 nan 8.210 nan 0.000 0.518 185 D N 1.111 121.565 120.400 0.090 0.000 2.264 185 D HA 0.348 4.988 4.640 -0.000 0.000 0.249 185 D C -1.905 174.445 176.300 0.085 0.000 1.070 185 D CA -1.891 52.156 54.000 0.079 0.000 0.912 185 D CB 1.692 42.531 40.800 0.064 0.000 1.193 185 D HN 0.269 nan 8.370 nan 0.000 0.427 186 P HA -0.170 nan 4.420 nan 0.000 0.216 186 P C 0.566 177.915 177.300 0.082 0.000 1.153 186 P CA 1.550 64.704 63.100 0.089 0.000 0.858 186 P CB 0.089 31.831 31.700 0.071 0.000 0.789 187 A N -0.698 122.160 122.820 0.063 0.000 1.903 187 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 187 A C 1.354 178.965 177.584 0.044 0.000 1.185 187 A CA 0.628 52.698 52.037 0.055 0.000 0.628 187 A CB -1.364 17.669 19.000 0.054 0.000 0.830 187 A HN 0.070 nan 8.150 nan 0.000 0.446 188 D N 0.903 121.328 120.400 0.041 0.000 2.449 188 D HA 0.068 4.708 4.640 -0.000 0.000 0.278 188 D C 0.929 177.234 176.300 0.009 0.000 1.417 188 D CA 0.249 54.266 54.000 0.029 0.000 1.192 188 D CB 0.221 41.043 40.800 0.036 0.000 1.129 188 D HN 0.055 nan 8.370 nan 0.000 0.539 189 V N 3.321 123.232 119.914 -0.005 0.000 3.041 189 V HA -0.019 4.101 4.120 -0.000 0.000 0.260 189 V C 2.377 178.447 176.094 -0.040 0.000 1.105 189 V CA 1.444 63.720 62.300 -0.040 0.000 1.125 189 V CB 0.090 31.891 31.823 -0.035 0.000 0.730 189 V HN 0.612 nan 8.190 nan 0.000 0.479 190 G N 0.022 108.813 108.800 -0.016 0.000 2.421 190 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.217 190 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.217 190 G C 1.695 176.590 174.900 -0.009 0.000 1.143 190 G CA 0.901 45.995 45.100 -0.011 0.000 0.784 190 G HN 0.569 nan 8.290 nan 0.000 0.541 191 A N 0.633 123.452 122.820 -0.001 0.000 1.968 191 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 191 A C 2.256 179.840 177.584 -0.001 0.000 1.169 191 A CA 1.370 53.415 52.037 0.012 0.000 0.638 191 A CB -0.278 18.742 19.000 0.032 0.000 0.812 191 A HN 0.655 nan 8.150 nan 0.000 0.446 192 L N -1.516 119.681 121.223 -0.044 0.000 2.552 192 L HA 0.161 4.501 4.340 -0.000 0.000 0.227 192 L C 1.538 178.346 176.870 -0.102 0.000 1.146 192 L CA 1.756 56.530 54.840 -0.109 0.000 0.858 192 L CB -0.055 41.843 42.059 -0.269 0.000 0.969 192 L HN 0.430 nan 8.230 nan 0.000 0.451 193 E N -1.024 119.140 120.200 -0.061 0.000 2.389 193 E HA -0.029 4.321 4.350 -0.000 0.000 0.199 193 E C 1.832 178.425 176.600 -0.012 0.000 0.978 193 E CA 0.475 56.849 56.400 -0.044 0.000 0.912 193 E CB 0.200 29.876 29.700 -0.040 0.000 0.907 193 E HN 0.523 nan 8.360 nan 0.000 0.494 194 L N 0.730 121.953 121.223 -0.001 0.000 2.049 194 L HA 0.138 4.478 4.340 -0.000 0.000 0.203 194 L C 2.199 179.088 176.870 0.031 0.000 1.074 194 L CA 2.174 57.022 54.840 0.015 0.000 0.749 194 L CB -0.746 41.324 42.059 0.018 0.000 0.907 194 L HN -0.001 nan 8.230 nan 0.000 0.439 195 A N -0.269 122.579 122.820 0.046 0.000 1.978 195 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 195 A C 2.220 179.860 177.584 0.094 0.000 1.170 195 A CA 1.883 53.973 52.037 0.089 0.000 0.636 195 A CB -1.118 17.953 19.000 0.119 0.000 0.810 195 A HN 0.518 nan 8.150 nan 0.000 0.448 196 L N -0.375 120.879 121.223 0.052 0.000 2.456 196 L HA -0.024 4.316 4.340 -0.000 0.000 0.224 196 L C 1.432 178.329 176.870 0.045 0.000 1.148 196 L CA 1.519 56.387 54.840 0.047 0.000 0.825 196 L CB -0.418 41.639 42.059 -0.002 0.000 0.937 196 L HN 0.332 nan 8.230 nan 0.000 0.450 197 N N -1.716 117.006 118.700 0.037 0.000 2.348 197 N HA 0.018 4.758 4.740 -0.000 0.000 0.183 197 N C 1.370 176.897 175.510 0.028 0.000 1.094 197 N CA 0.435 53.502 53.050 0.028 0.000 0.885 197 N CB 0.371 38.868 38.487 0.018 0.000 1.065 197 N HN 0.551 nan 8.380 nan 0.000 0.472 198 Q N 0.706 120.526 119.800 0.032 0.000 1.990 198 Q HA 0.048 4.388 4.340 -0.000 0.000 0.195 198 Q C -0.097 175.909 176.000 0.011 0.000 0.977 198 Q CA 0.840 56.654 55.803 0.019 0.000 0.828 198 Q CB -0.147 28.602 28.738 0.018 0.000 0.896 198 Q HN 0.014 nan 8.270 nan 0.000 0.447 199 K N 1.735 122.145 120.400 0.018 0.000 2.143 199 K HA 0.213 4.533 4.320 -0.000 0.000 0.272 199 K C -0.528 176.118 176.600 0.076 0.000 1.001 199 K CA -0.512 55.767 56.287 -0.014 0.000 0.915 199 K CB 1.218 33.603 32.500 -0.192 0.000 1.047 199 K HN -0.091 nan 8.250 nan 0.000 0.458 200 K N 3.017 123.453 120.400 0.059 0.000 2.237 200 K HA 0.058 4.378 4.320 -0.000 0.000 0.283 200 K C -0.752 175.943 176.600 0.160 0.000 1.080 200 K CA -0.212 56.128 56.287 0.089 0.000 0.965 200 K CB 0.111 32.647 32.500 0.060 0.000 1.098 200 K HN 0.402 nan 8.250 nan 0.000 0.434 201 V N 5.184 125.205 119.914 0.179 0.000 2.572 201 V HA -0.045 4.075 4.120 -0.000 0.000 0.291 201 V C 1.102 177.277 176.094 0.136 0.000 1.039 201 V CA 0.179 62.591 62.300 0.186 0.000 1.055 201 V CB 0.951 32.861 31.823 0.144 0.000 0.969 201 V HN 0.837 nan 8.190 nan 0.000 0.482 202 N N 3.243 122.020 118.700 0.129 0.000 2.336 202 N HA 0.282 5.021 4.740 -0.000 0.000 0.177 202 N C -0.066 175.509 175.510 0.108 0.000 1.018 202 N CA 0.331 53.444 53.050 0.105 0.000 0.878 202 N CB 0.401 38.945 38.487 0.095 0.000 0.997 202 N HN 0.620 nan 8.380 nan 0.000 0.433 203 L N -1.048 120.247 121.223 0.120 0.000 2.545 203 L HA 0.430 4.770 4.340 -0.000 0.000 0.258 203 L C -2.006 174.989 176.870 0.209 0.000 0.942 203 L CA -0.895 54.038 54.840 0.155 0.000 0.855 203 L CB 1.361 43.492 42.059 0.120 0.000 1.374 203 L HN -0.145 nan 8.230 nan 0.000 0.411 204 F N 5.312 125.316 119.950 0.091 0.000 2.388 204 F HA 0.608 5.135 4.527 -0.000 0.000 0.358 204 F C -1.527 174.352 175.800 0.132 0.000 1.122 204 F CA -0.983 57.064 58.000 0.078 0.000 1.056 204 F CB 1.218 40.242 39.000 0.040 0.000 1.155 204 F HN 0.405 nan 8.300 nan 0.000 0.461 205 F N 6.012 125.639 119.950 -0.539 0.000 2.467 205 F HA 0.668 5.195 4.527 -0.000 0.000 0.336 205 F C -0.810 174.611 175.800 -0.631 0.000 1.123 205 F CA -0.161 57.559 58.000 -0.468 0.000 0.964 205 F CB 1.526 40.409 39.000 -0.196 0.000 1.136 205 F HN 0.539 nan 8.300 nan 0.000 0.447 206 T N 5.249 118.913 114.554 -1.484 0.000 2.885 206 T HA 0.321 4.671 4.350 -0.000 0.000 0.322 206 T C -1.551 172.638 174.700 -0.852 0.000 1.387 206 T CA -0.770 60.669 62.100 -1.102 0.000 1.041 206 T CB 1.298 69.717 68.868 -0.747 0.000 1.287 206 T HN 0.760 nan 8.240 nan 0.000 0.491 207 E N 1.123 121.009 120.200 -0.522 0.000 2.250 207 E HA 0.674 5.024 4.350 -0.000 0.000 0.269 207 E C -0.866 175.658 176.600 -0.126 0.000 1.018 207 E CA -0.966 55.280 56.400 -0.257 0.000 0.873 207 E CB 1.826 31.480 29.700 -0.077 0.000 1.134 207 E HN 0.444 nan 8.360 nan 0.000 0.403 208 S N 1.891 117.562 115.700 -0.049 0.000 2.550 208 S HA 0.292 4.762 4.470 -0.000 0.000 0.274 208 S C -2.855 171.759 174.600 0.023 0.000 1.110 208 S CA -1.040 57.150 58.200 -0.016 0.000 1.013 208 S CB 0.978 64.160 63.200 -0.031 0.000 1.152 208 S HN 0.294 nan 8.310 nan 0.000 0.450 209 P HA 0.228 nan 4.420 nan 0.000 0.271 209 P C -0.085 177.186 177.300 -0.048 0.000 1.238 209 P CA -0.003 63.074 63.100 -0.038 0.000 0.794 209 P CB 0.426 32.052 31.700 -0.124 0.000 0.959 210 T N 0.319 114.806 114.554 -0.113 0.000 2.936 210 T HA 0.378 4.728 4.350 -0.000 0.000 0.282 210 T C -0.222 174.326 174.700 -0.252 0.000 1.003 210 T CA -0.334 61.720 62.100 -0.077 0.000 1.005 210 T CB 0.307 69.172 68.868 -0.005 0.000 1.097 210 T HN 0.348 nan 8.240 nan 0.000 0.532 211 N N 1.046 119.706 118.700 -0.067 0.000 2.362 211 N HA 0.479 5.219 4.740 -0.000 0.000 0.298 211 N C -2.084 173.329 175.510 -0.162 0.000 1.048 211 N CA -1.959 51.035 53.050 -0.094 0.000 0.858 211 N CB 1.905 40.616 38.487 0.374 0.000 1.218 211 N HN 0.181 nan 8.380 nan 0.000 0.488 212 P HA 0.200 nan 4.420 nan 0.000 0.275 212 P C -0.071 176.888 177.300 -0.568 0.000 1.310 212 P CA 0.169 62.971 63.100 -0.497 0.000 0.904 212 P CB 0.136 31.511 31.700 -0.541 0.000 1.381 213 F N 0.307 120.112 119.950 -0.242 0.000 2.797 213 F HA 0.255 4.782 4.527 -0.000 0.000 0.302 213 F C 1.382 177.170 175.800 -0.019 0.000 1.130 213 F CA -0.318 57.528 58.000 -0.257 0.000 1.387 213 F CB -0.935 37.880 39.000 -0.308 0.000 1.107 213 F HN -0.291 nan 8.300 nan 0.000 0.577 214 L N -0.213 120.992 121.223 -0.031 0.000 3.737 214 L HA -0.305 4.035 4.340 -0.000 0.000 0.418 214 L C 0.426 177.368 176.870 0.119 0.000 1.216 214 L CA 0.013 54.806 54.840 -0.080 0.000 0.915 214 L CB -1.507 40.489 42.059 -0.105 0.000 1.834 214 L HN 0.076 nan 8.230 nan 0.000 0.943 215 R N -0.207 120.396 120.500 0.171 0.000 2.643 215 R HA 0.349 4.688 4.340 -0.000 0.000 0.270 215 R C 0.143 176.517 176.300 0.123 0.000 1.061 215 R CA 0.005 56.232 56.100 0.212 0.000 1.107 215 R CB 0.578 30.956 30.300 0.130 0.000 0.999 215 R HN 0.239 nan 8.270 nan 0.000 0.460 216 C N 1.230 120.614 119.300 0.140 0.000 2.470 216 C HA 0.646 5.106 4.460 -0.000 0.000 0.341 216 C C 0.202 175.215 174.990 0.038 0.000 1.190 216 C CA -0.755 58.297 59.018 0.055 0.000 1.904 216 C CB 1.952 29.709 27.740 0.028 0.000 2.354 216 C HN 0.458 nan 8.230 nan 0.000 0.509 217 V N 1.430 121.358 119.914 0.022 0.000 2.604 217 V HA 0.293 4.413 4.120 -0.000 0.000 0.305 217 V C -0.369 175.731 176.094 0.010 0.000 1.043 217 V CA -0.150 62.172 62.300 0.036 0.000 0.888 217 V CB 1.879 33.754 31.823 0.087 0.000 0.995 217 V HN 0.900 nan 8.190 nan 0.000 0.429 218 D N 4.105 124.503 120.400 -0.003 0.000 2.441 218 D HA 0.135 4.775 4.640 -0.000 0.000 0.243 218 D C 1.236 177.531 176.300 -0.008 0.000 1.257 218 D CA 0.278 54.265 54.000 -0.021 0.000 1.027 218 D CB 0.422 41.205 40.800 -0.027 0.000 1.084 218 D HN 0.479 nan 8.370 nan 0.000 0.514 219 I N 1.952 122.521 120.570 -0.001 0.000 2.145 219 I HA -0.301 3.868 4.170 -0.000 0.000 0.244 219 I C 2.352 178.456 176.117 -0.022 0.000 1.075 219 I CA 1.196 62.499 61.300 0.005 0.000 1.332 219 I CB -0.069 37.932 38.000 0.001 0.000 1.033 219 I HN 0.444 nan 8.210 nan 0.000 0.410 220 E N 0.596 120.779 120.200 -0.027 0.000 2.051 220 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 220 E C 2.180 178.746 176.600 -0.056 0.000 0.991 220 E CA 1.370 57.747 56.400 -0.039 0.000 0.799 220 E CB -0.029 29.656 29.700 -0.025 0.000 0.748 220 E HN 0.331 nan 8.360 nan 0.000 0.449 221 L N 0.411 121.606 121.223 -0.047 0.000 1.988 221 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 221 L C 2.338 179.155 176.870 -0.088 0.000 1.071 221 L CA 1.385 56.192 54.840 -0.055 0.000 0.744 221 L CB -0.796 41.240 42.059 -0.038 0.000 0.893 221 L HN -0.010 nan 8.230 nan 0.000 0.433 222 V N -0.536 119.322 119.914 -0.092 0.000 2.324 222 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 222 V C 2.695 178.687 176.094 -0.169 0.000 1.060 222 V CA 2.062 64.273 62.300 -0.150 0.000 1.042 222 V CB -0.471 31.297 31.823 -0.092 0.000 0.650 222 V HN 0.594 nan 8.190 nan 0.000 0.450 223 S N -1.216 114.387 115.700 -0.162 0.000 2.382 223 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 223 S C 1.988 176.317 174.600 -0.452 0.000 1.027 223 S CA 1.739 59.733 58.200 -0.344 0.000 0.991 223 S CB -0.218 62.807 63.200 -0.291 0.000 0.823 223 S HN 0.539 nan 8.310 nan 0.000 0.469 224 K N 0.944 121.207 120.400 -0.228 0.000 2.026 224 K HA 0.033 4.353 4.320 -0.000 0.000 0.208 224 K C 1.939 178.487 176.600 -0.088 0.000 1.048 224 K CA 1.007 57.214 56.287 -0.133 0.000 0.929 224 K CB -0.241 32.217 32.500 -0.070 0.000 0.713 224 K HN 0.265 nan 8.250 nan 0.000 0.439 225 L N 0.153 121.316 121.223 -0.099 0.000 1.989 225 L HA -0.297 4.042 4.340 -0.000 0.000 0.211 225 L C 2.597 179.440 176.870 -0.044 0.000 1.071 225 L CA 1.281 56.078 54.840 -0.072 0.000 0.749 225 L CB -0.954 41.041 42.059 -0.107 0.000 0.890 225 L HN 0.344 nan 8.230 nan 0.000 0.431 226 C N -0.475 118.783 119.300 -0.070 0.000 2.388 226 C HA -0.219 4.240 4.460 -0.000 0.000 0.277 226 C C 2.639 177.721 174.990 0.154 0.000 1.210 226 C CA 0.924 59.958 59.018 0.026 0.000 1.743 226 C CB -1.442 26.329 27.740 0.052 0.000 2.047 226 C HN 0.508 nan 8.230 nan 0.000 0.458 227 H N -0.292 118.789 119.070 0.018 0.000 2.489 227 H HA -0.169 4.387 4.556 -0.000 0.000 0.295 227 H C 2.258 177.596 175.328 0.016 0.000 1.082 227 H CA 1.143 57.204 56.048 0.022 0.000 1.295 227 H CB -0.076 29.700 29.762 0.022 0.000 1.380 227 H HN 0.644 nan 8.280 nan 0.000 0.548 228 E N 0.900 121.176 120.200 0.127 0.000 2.072 228 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 228 E C 1.218 177.853 176.600 0.057 0.000 0.985 228 E CA 0.682 57.123 56.400 0.070 0.000 0.801 228 E CB 0.341 30.062 29.700 0.035 0.000 0.750 228 E HN 0.238 nan 8.360 nan 0.000 0.452 229 K N -0.667 119.768 120.400 0.059 0.000 2.446 229 K HA 0.128 4.448 4.320 -0.000 0.000 0.203 229 K C 0.805 177.442 176.600 0.063 0.000 1.027 229 K CA 0.648 56.966 56.287 0.052 0.000 1.166 229 K CB 1.072 33.599 32.500 0.044 0.000 0.869 229 K HN 0.297 nan 8.250 nan 0.000 0.504 230 G N 1.280 110.123 108.800 0.073 0.000 2.184 230 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.264 230 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.264 230 G C 0.502 175.449 174.900 0.078 0.000 0.975 230 G CA 0.430 45.565 45.100 0.059 0.000 0.642 230 G HN 0.564 nan 8.290 nan 0.000 0.536 231 A N -0.301 122.590 122.820 0.117 0.000 2.429 231 A HA 0.669 4.989 4.320 -0.000 0.000 0.242 231 A C 0.617 178.316 177.584 0.192 0.000 1.088 231 A CA 0.314 52.437 52.037 0.143 0.000 0.784 231 A CB 0.390 19.479 19.000 0.148 0.000 1.038 231 A HN 0.877 nan 8.150 nan 0.000 0.501 232 L N 0.675 122.007 121.223 0.181 0.000 2.334 232 L HA 0.546 4.885 4.340 -0.000 0.000 0.272 232 L C -0.891 176.136 176.870 0.262 0.000 1.020 232 L CA -0.773 54.181 54.840 0.190 0.000 0.812 232 L CB 1.915 44.044 42.059 0.118 0.000 1.264 232 L HN 0.436 nan 8.230 nan 0.000 0.439 233 V N 1.700 121.788 119.914 0.290 0.000 2.444 233 V HA 0.297 4.417 4.120 -0.000 0.000 0.294 233 V C -0.649 175.546 176.094 0.170 0.000 1.022 233 V CA -0.606 61.851 62.300 0.261 0.000 0.850 233 V CB 1.744 33.711 31.823 0.239 0.000 0.992 233 V HN 0.835 nan 8.190 nan 0.000 0.426 234 C N 7.587 126.955 119.300 0.114 0.000 2.340 234 C HA 0.711 5.170 4.460 -0.000 0.000 0.323 234 C C -0.768 174.189 174.990 -0.055 0.000 1.260 234 C CA -0.444 58.630 59.018 0.094 0.000 1.464 234 C CB -0.094 27.781 27.740 0.225 0.000 2.156 234 C HN 0.730 nan 8.230 nan 0.000 0.476 235 I N 5.274 125.804 120.570 -0.067 0.000 2.378 235 I HA 0.321 4.490 4.170 -0.000 0.000 0.291 235 I C -0.142 175.872 176.117 -0.171 0.000 0.992 235 I CA 0.055 61.254 61.300 -0.169 0.000 1.154 235 I CB 1.631 39.572 38.000 -0.098 0.000 1.315 235 I HN 0.681 nan 8.210 nan 0.000 0.448 236 D N 5.090 125.345 120.400 -0.241 0.000 2.468 236 D HA 0.260 4.900 4.640 -0.000 0.000 0.218 236 D C 1.087 177.270 176.300 -0.194 0.000 1.155 236 D CA -0.244 53.644 54.000 -0.187 0.000 0.924 236 D CB 0.884 41.617 40.800 -0.112 0.000 1.029 236 D HN 0.733 nan 8.370 nan 0.000 0.515 237 G N 2.584 111.167 108.800 -0.362 0.000 3.279 237 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.230 237 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.230 237 G C 1.351 176.225 174.900 -0.043 0.000 1.230 237 G CA 0.031 44.999 45.100 -0.220 0.000 0.891 237 G HN 0.460 nan 8.290 nan 0.000 0.518 238 T N 1.040 115.588 114.554 -0.009 0.000 2.592 238 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 238 T C 1.863 176.760 174.700 0.329 0.000 1.060 238 T CA 1.426 63.646 62.100 0.199 0.000 1.167 238 T CB -0.332 68.562 68.868 0.045 0.000 0.863 238 T HN 0.332 nan 8.240 nan 0.000 0.431 239 F N 1.106 121.233 119.950 0.294 0.000 2.234 239 F HA 0.118 4.645 4.527 -0.000 0.000 0.299 239 F C 2.462 178.303 175.800 0.068 0.000 1.087 239 F CA 0.629 58.799 58.000 0.283 0.000 1.340 239 F CB -0.605 38.471 39.000 0.128 0.000 1.031 239 F HN 0.150 nan 8.300 nan 0.000 0.500 240 A N -1.205 121.746 122.820 0.218 0.000 1.832 240 A HA 0.144 4.464 4.320 -0.000 0.000 0.214 240 A C 0.865 178.433 177.584 -0.025 0.000 1.204 240 A CA 1.614 53.689 52.037 0.064 0.000 0.606 240 A CB -0.653 18.385 19.000 0.063 0.000 0.849 240 A HN 0.254 nan 8.150 nan 0.000 0.445 241 T N -2.135 112.483 114.554 0.106 0.000 0.541 241 T HA -0.050 4.299 4.350 -0.000 0.000 0.774 241 T C -2.782 171.950 174.700 0.054 0.000 0.992 241 T CA 0.076 62.199 62.100 0.038 0.000 4.077 241 T CB -0.465 68.306 68.868 -0.160 0.000 2.303 241 T HN 0.219 nan 8.240 nan 0.000 0.398 242 P HA 0.152 nan 4.420 nan 0.000 0.247 242 P C 1.147 178.430 177.300 -0.029 0.000 1.225 242 P CA 0.571 63.664 63.100 -0.011 0.000 0.768 242 P CB 0.033 31.680 31.700 -0.089 0.000 1.020 243 L N -1.152 120.044 121.223 -0.044 0.000 2.388 243 L HA 0.175 4.514 4.340 -0.000 0.000 0.209 243 L C 1.674 178.506 176.870 -0.064 0.000 1.061 243 L CA 0.507 55.318 54.840 -0.048 0.000 0.834 243 L CB -0.464 41.570 42.059 -0.043 0.000 1.029 243 L HN -0.099 nan 8.230 nan 0.000 0.473 244 N N 0.580 119.231 118.700 -0.081 0.000 2.412 244 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 244 N C 0.055 175.507 175.510 -0.097 0.000 1.101 244 N CA 0.250 53.229 53.050 -0.118 0.000 0.881 244 N CB 0.414 38.813 38.487 -0.147 0.000 0.969 244 N HN 0.487 nan 8.380 nan 0.000 0.459 245 Q N -1.220 118.550 119.800 -0.050 0.000 2.666 245 Q HA 0.185 4.525 4.340 -0.000 0.000 0.276 245 Q C -1.832 174.167 176.000 -0.002 0.000 0.952 245 Q CA -0.831 54.953 55.803 -0.032 0.000 0.850 245 Q CB 0.890 29.611 28.738 -0.029 0.000 1.512 245 Q HN -0.240 nan 8.270 nan 0.000 0.395 246 K N 1.755 122.154 120.400 -0.002 0.000 2.533 246 K HA 0.390 4.710 4.320 -0.000 0.000 0.207 246 K C 0.505 177.115 176.600 0.015 0.000 1.052 246 K CA 0.310 56.605 56.287 0.012 0.000 1.030 246 K CB 1.330 33.833 32.500 0.004 0.000 1.522 246 K HN 0.724 nan 8.250 nan 0.000 0.543 247 A N 2.212 125.044 122.820 0.021 0.000 1.958 247 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 247 A C 1.953 179.552 177.584 0.024 0.000 1.178 247 A CA 1.453 53.499 52.037 0.014 0.000 0.642 247 A CB -0.393 18.609 19.000 0.002 0.000 0.816 247 A HN 0.578 nan 8.150 nan 0.000 0.453 248 L N -1.338 119.905 121.223 0.033 0.000 2.056 248 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 248 L C 3.138 180.029 176.870 0.035 0.000 1.078 248 L CA 1.090 55.953 54.840 0.040 0.000 0.749 248 L CB -0.630 41.453 42.059 0.039 0.000 0.901 248 L HN 0.475 nan 8.230 nan 0.000 0.433 249 A N 0.235 123.069 122.820 0.024 0.000 1.902 249 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 249 A C 2.085 179.679 177.584 0.016 0.000 1.181 249 A CA 1.202 53.250 52.037 0.018 0.000 0.623 249 A CB -0.668 18.338 19.000 0.009 0.000 0.818 249 A HN 0.411 nan 8.150 nan 0.000 0.443 250 L N -1.543 119.687 121.223 0.011 0.000 2.622 250 L HA 0.101 4.440 4.340 -0.000 0.000 0.233 250 L C 1.787 178.659 176.870 0.003 0.000 1.156 250 L CA 0.689 55.531 54.840 0.003 0.000 0.866 250 L CB -0.515 41.542 42.059 -0.004 0.000 0.980 250 L HN 0.634 nan 8.230 nan 0.000 0.448 251 G N -0.800 108.014 108.800 0.023 0.000 2.316 251 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.203 251 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.203 251 G C 0.472 175.416 174.900 0.074 0.000 0.999 251 G CA -0.207 44.914 45.100 0.035 0.000 0.649 251 G HN 0.441 nan 8.290 nan 0.000 0.489 252 A N 0.854 123.708 122.820 0.056 0.000 2.531 252 A HA 0.456 4.775 4.320 -0.000 0.000 0.236 252 A C 1.222 178.886 177.584 0.133 0.000 1.062 252 A CA 1.162 53.253 52.037 0.091 0.000 0.760 252 A CB 0.161 19.194 19.000 0.054 0.000 0.995 252 A HN 0.323 nan 8.150 nan 0.000 0.501 253 D N 0.801 121.307 120.400 0.177 0.000 2.137 253 D HA 0.042 4.682 4.640 -0.000 0.000 0.202 253 D C 0.099 176.449 176.300 0.082 0.000 0.970 253 D CA 1.285 55.364 54.000 0.131 0.000 0.837 253 D CB 0.060 40.934 40.800 0.123 0.000 0.981 253 D HN 0.471 nan 8.370 nan 0.000 0.475 254 L N 0.645 121.917 121.223 0.081 0.000 2.408 254 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 254 L C -0.781 176.115 176.870 0.044 0.000 0.986 254 L CA -0.792 54.083 54.840 0.058 0.000 0.820 254 L CB 3.329 45.423 42.059 0.059 0.000 1.303 254 L HN -0.272 nan 8.230 nan 0.000 0.411 255 V N 4.922 124.855 119.914 0.032 0.000 2.444 255 V HA 0.694 4.813 4.120 -0.000 0.000 0.294 255 V C -1.097 174.990 176.094 -0.013 0.000 1.022 255 V CA -0.494 61.801 62.300 -0.007 0.000 0.850 255 V CB 1.815 33.647 31.823 0.015 0.000 0.992 255 V HN 0.597 nan 8.190 nan 0.000 0.426 256 L N 5.744 126.916 121.223 -0.086 0.000 2.341 256 L HA 0.817 5.157 4.340 -0.000 0.000 0.267 256 L C -0.696 176.036 176.870 -0.229 0.000 1.009 256 L CA 0.076 54.883 54.840 -0.056 0.000 0.819 256 L CB 2.182 44.247 42.059 0.009 0.000 1.323 256 L HN 0.722 nan 8.230 nan 0.000 0.425 257 H N 0.738 119.802 119.070 -0.009 0.000 2.907 257 H HA 0.498 5.053 4.556 -0.000 0.000 0.361 257 H C -1.048 174.244 175.328 -0.060 0.000 1.194 257 H CA -0.595 55.441 56.048 -0.020 0.000 1.152 257 H CB 2.258 32.014 29.762 -0.010 0.000 1.867 257 H HN 0.724 nan 8.280 nan 0.000 0.561 258 S N 0.633 116.367 115.700 0.056 0.000 2.426 258 S HA 0.352 4.822 4.470 -0.000 0.000 0.236 258 S C 1.010 175.571 174.600 -0.065 0.000 1.368 258 S CA -0.194 57.965 58.200 -0.068 0.000 1.154 258 S CB -0.051 63.038 63.200 -0.185 0.000 1.037 258 S HN 0.717 nan 8.310 nan 0.000 0.481 259 A N 3.437 126.233 122.820 -0.040 0.000 2.245 259 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 259 A C 1.966 179.493 177.584 -0.095 0.000 1.171 259 A CA 1.953 53.957 52.037 -0.055 0.000 0.688 259 A CB -1.080 17.887 19.000 -0.055 0.000 0.781 259 A HN 0.761 nan 8.150 nan 0.000 0.479 260 T N -0.051 114.419 114.554 -0.141 0.000 2.881 260 T HA -0.097 4.252 4.350 -0.000 0.000 0.270 260 T C 1.732 176.278 174.700 -0.256 0.000 1.068 260 T CA 1.469 63.460 62.100 -0.182 0.000 1.131 260 T CB -0.025 68.717 68.868 -0.209 0.000 0.871 260 T HN 0.530 nan 8.240 nan 0.000 0.479 261 K N 0.685 120.893 120.400 -0.319 0.000 2.311 261 K HA 0.238 4.558 4.320 -0.000 0.000 0.206 261 K C 1.798 178.198 176.600 -0.333 0.000 1.056 261 K CA 0.545 56.540 56.287 -0.487 0.000 1.051 261 K CB -1.053 31.016 32.500 -0.719 0.000 1.299 261 K HN 0.222 nan 8.250 nan 0.000 0.461 262 F N 1.926 121.834 119.950 -0.070 0.000 2.149 262 F HA 0.041 4.568 4.527 -0.000 0.000 0.294 262 F C 2.503 178.288 175.800 -0.025 0.000 1.095 262 F CA 0.753 58.750 58.000 -0.005 0.000 1.276 262 F CB -0.733 38.298 39.000 0.053 0.000 1.023 262 F HN -0.023 nan 8.300 nan 0.000 0.480 263 L N -0.368 120.933 121.223 0.130 0.000 1.990 263 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 263 L C 2.711 179.599 176.870 0.030 0.000 1.072 263 L CA 1.739 56.599 54.840 0.034 0.000 0.755 263 L CB -1.524 40.508 42.059 -0.045 0.000 0.889 263 L HN 0.303 nan 8.230 nan 0.000 0.432 264 G N -1.458 107.347 108.800 0.008 0.000 2.394 264 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.215 264 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.215 264 G C 1.350 176.332 174.900 0.137 0.000 1.165 264 G CA 0.761 45.877 45.100 0.027 0.000 0.784 264 G HN 0.585 nan 8.290 nan 0.000 0.535 265 G N -0.696 108.132 108.800 0.047 0.000 2.186 265 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.266 265 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.266 265 G C 0.636 175.433 174.900 -0.172 0.000 0.982 265 G CA 1.308 46.392 45.100 -0.027 0.000 0.670 265 G HN 0.714 nan 8.290 nan 0.000 0.533 266 H N -0.791 118.244 119.070 -0.058 0.000 2.767 266 H HA 0.295 4.850 4.556 -0.000 0.000 0.260 266 H C 1.235 176.524 175.328 -0.064 0.000 1.172 266 H CA -0.231 55.790 56.048 -0.046 0.000 1.048 266 H CB 0.284 30.024 29.762 -0.035 0.000 1.697 266 H HN 0.265 nan 8.280 nan 0.000 0.606 267 N N 1.693 120.382 118.700 -0.018 0.000 2.678 267 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 267 N C -0.438 175.040 175.510 -0.054 0.000 1.119 267 N CA 1.600 54.609 53.050 -0.070 0.000 0.718 267 N CB -0.917 37.523 38.487 -0.078 0.000 1.060 267 N HN 0.730 nan 8.380 nan 0.000 0.552 268 D N -1.599 118.785 120.400 -0.026 0.000 2.650 268 D HA 0.394 5.034 4.640 -0.000 0.000 0.265 268 D C -0.034 176.238 176.300 -0.046 0.000 1.339 268 D CA -0.548 53.431 54.000 -0.036 0.000 0.816 268 D CB 0.152 40.942 40.800 -0.017 0.000 1.091 268 D HN 0.061 nan 8.370 nan 0.000 0.483 269 V N -0.122 119.756 119.914 -0.060 0.000 3.022 269 V HA 0.283 4.402 4.120 -0.000 0.000 0.272 269 V C -1.967 174.080 176.094 -0.078 0.000 1.584 269 V CA -0.859 61.404 62.300 -0.061 0.000 0.974 269 V CB 1.798 33.589 31.823 -0.052 0.000 1.219 269 V HN 0.155 nan 8.190 nan 0.000 0.450 270 L N 5.119 126.297 121.223 -0.074 0.000 2.344 270 L HA 1.035 5.375 4.340 -0.000 0.000 0.272 270 L C 0.164 176.991 176.870 -0.072 0.000 1.035 270 L CA -0.192 54.598 54.840 -0.084 0.000 0.807 270 L CB 1.591 43.603 42.059 -0.078 0.000 1.237 270 L HN 1.062 nan 8.230 nan 0.000 0.442 271 A N 0.981 123.754 122.820 -0.079 0.000 2.581 271 A HA 0.678 4.997 4.320 -0.000 0.000 0.294 271 A C -0.740 176.802 177.584 -0.070 0.000 1.035 271 A CA -0.079 51.918 52.037 -0.067 0.000 0.684 271 A CB 1.189 20.153 19.000 -0.060 0.000 1.282 271 A HN 0.790 nan 8.150 nan 0.000 0.417 272 G N -0.920 107.841 108.800 -0.065 0.000 2.537 272 G HA2 0.611 4.571 3.960 -0.000 0.000 0.323 272 G HA3 0.611 4.571 3.960 -0.000 0.000 0.323 272 G C -0.945 173.926 174.900 -0.048 0.000 1.207 272 G CA -0.496 44.565 45.100 -0.065 0.000 0.976 272 G HN 1.399 nan 8.290 nan 0.000 0.487 273 C N -0.018 119.268 119.300 -0.022 0.000 2.782 273 C HA 0.701 5.161 4.460 -0.000 0.000 0.328 273 C C -0.943 174.058 174.990 0.017 0.000 1.145 273 C CA -0.515 58.509 59.018 0.010 0.000 1.358 273 C CB 0.377 28.166 27.740 0.083 0.000 1.841 273 C HN 0.597 nan 8.230 nan 0.000 0.477 274 I N 4.206 124.778 120.570 0.002 0.000 2.590 274 I HA 0.297 4.467 4.170 -0.000 0.000 0.283 274 I C -0.354 175.770 176.117 0.011 0.000 1.154 274 I CA 0.215 61.517 61.300 0.004 0.000 1.067 274 I CB 1.757 39.737 38.000 -0.033 0.000 1.243 274 I HN 0.563 nan 8.210 nan 0.000 0.451 275 S N 3.295 119.018 115.700 0.037 0.000 2.578 275 S HA 1.008 5.478 4.470 -0.000 0.000 0.301 275 S C 0.135 174.754 174.600 0.032 0.000 1.091 275 S CA -0.628 57.592 58.200 0.032 0.000 1.032 275 S CB 2.439 65.667 63.200 0.046 0.000 1.064 275 S HN 0.984 nan 8.310 nan 0.000 0.508 276 G N 0.901 109.716 108.800 0.025 0.000 2.367 276 G HA2 0.400 4.360 3.960 -0.000 0.000 0.272 276 G HA3 0.400 4.360 3.960 -0.000 0.000 0.272 276 G C -3.575 171.337 174.900 0.022 0.000 1.271 276 G CA -0.720 44.397 45.100 0.027 0.000 0.893 276 G HN 0.524 nan 8.290 nan 0.000 0.485 277 P HA 0.350 nan 4.420 nan 0.000 0.278 277 P C 1.072 178.379 177.300 0.012 0.000 1.238 277 P CA -0.478 62.631 63.100 0.015 0.000 0.794 277 P CB 1.915 33.622 31.700 0.012 0.000 0.955 278 L N 2.622 123.852 121.223 0.013 0.000 1.978 278 L HA -0.237 4.102 4.340 -0.000 0.000 0.218 278 L C 2.658 179.533 176.870 0.008 0.000 1.075 278 L CA 2.106 56.954 54.840 0.013 0.000 0.767 278 L CB -0.637 41.431 42.059 0.015 0.000 0.890 278 L HN 0.463 nan 8.230 nan 0.000 0.434 279 K N -0.599 119.804 120.400 0.006 0.000 2.144 279 K HA -0.248 4.071 4.320 -0.000 0.000 0.209 279 K C 2.004 178.605 176.600 0.001 0.000 1.047 279 K CA 1.806 58.094 56.287 0.002 0.000 0.927 279 K CB -0.174 32.326 32.500 -0.000 0.000 0.716 279 K HN 0.369 nan 8.250 nan 0.000 0.454 280 L N -0.533 120.692 121.223 0.002 0.000 2.189 280 L HA -0.085 4.255 4.340 -0.000 0.000 0.199 280 L C 2.367 179.236 176.870 -0.001 0.000 1.074 280 L CA 0.396 55.238 54.840 0.003 0.000 0.783 280 L CB -0.325 41.739 42.059 0.008 0.000 0.955 280 L HN 0.002 nan 8.230 nan 0.000 0.460 281 V N -0.154 119.759 119.914 -0.000 0.000 2.568 281 V HA -0.263 3.856 4.120 -0.000 0.000 0.253 281 V C 2.720 178.803 176.094 -0.018 0.000 1.072 281 V CA 2.165 64.460 62.300 -0.009 0.000 1.084 281 V CB -0.033 31.788 31.823 -0.004 0.000 0.676 281 V HN 0.647 nan 8.190 nan 0.000 0.469 282 S N -1.330 114.364 115.700 -0.010 0.000 2.428 282 S HA -0.128 4.342 4.470 -0.000 0.000 0.230 282 S C 1.844 176.427 174.600 -0.029 0.000 1.014 282 S CA 1.090 59.280 58.200 -0.016 0.000 0.957 282 S CB -0.376 62.824 63.200 -0.001 0.000 0.784 282 S HN 0.677 nan 8.310 nan 0.000 0.499 283 E N 1.174 121.363 120.200 -0.019 0.000 2.152 283 E HA 0.050 4.400 4.350 -0.000 0.000 0.192 283 E C 1.905 178.492 176.600 -0.022 0.000 0.983 283 E CA 0.917 57.308 56.400 -0.016 0.000 0.818 283 E CB -0.223 29.474 29.700 -0.005 0.000 0.758 283 E HN 0.682 nan 8.360 nan 0.000 0.467 284 I N 0.263 120.817 120.570 -0.028 0.000 2.480 284 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 284 I C 2.602 178.693 176.117 -0.043 0.000 1.124 284 I CA 0.519 61.801 61.300 -0.030 0.000 1.444 284 I CB -0.175 37.801 38.000 -0.041 0.000 1.098 284 I HN -0.040 nan 8.210 nan 0.000 0.428 285 R N 1.646 122.098 120.500 -0.080 0.000 2.105 285 R HA -0.199 4.140 4.340 -0.000 0.000 0.239 285 R C 1.960 178.068 176.300 -0.319 0.000 1.135 285 R CA 1.859 57.870 56.100 -0.148 0.000 0.967 285 R CB -0.262 29.958 30.300 -0.133 0.000 0.861 285 R HN 0.290 nan 8.270 nan 0.000 0.442 286 N N 0.585 119.161 118.700 -0.206 0.000 2.039 286 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 286 N C 1.524 177.006 175.510 -0.048 0.000 1.044 286 N CA 1.438 54.392 53.050 -0.161 0.000 0.847 286 N CB -0.522 37.933 38.487 -0.054 0.000 1.030 286 N HN 0.224 nan 8.380 nan 0.000 0.422 287 L N 0.597 121.822 121.223 0.003 0.000 2.265 287 L HA -0.127 4.212 4.340 -0.000 0.000 0.215 287 L C 2.014 178.945 176.870 0.101 0.000 1.117 287 L CA 1.642 56.513 54.840 0.052 0.000 0.782 287 L CB -0.702 41.385 42.059 0.046 0.000 0.914 287 L HN 0.280 nan 8.230 nan 0.000 0.441 288 H N -1.311 117.743 119.070 -0.026 0.000 2.395 288 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 288 H C 1.940 177.373 175.328 0.176 0.000 1.070 288 H CA 2.124 58.189 56.048 0.028 0.000 1.356 288 H CB -0.222 29.526 29.762 -0.023 0.000 1.401 288 H HN 0.606 nan 8.280 nan 0.000 0.524 289 H N -1.115 118.000 119.070 0.075 0.000 2.545 289 H HA 0.008 4.563 4.556 -0.000 0.000 0.282 289 H C 1.713 177.131 175.328 0.150 0.000 1.020 289 H CA 0.793 56.924 56.048 0.138 0.000 1.243 289 H CB 0.475 30.345 29.762 0.180 0.000 1.377 289 H HN 0.370 nan 8.280 nan 0.000 0.581 290 I N -0.148 120.539 120.570 0.195 0.000 2.810 290 I HA -0.126 4.044 4.170 -0.000 0.000 0.262 290 I C 1.548 177.718 176.117 0.089 0.000 1.131 290 I CA 0.426 61.809 61.300 0.140 0.000 1.453 290 I CB 0.281 38.344 38.000 0.105 0.000 1.161 290 I HN 0.163 nan 8.210 nan 0.000 0.444 291 L N 0.817 122.081 121.223 0.069 0.000 2.395 291 L HA 0.131 4.471 4.340 -0.000 0.000 0.218 291 L C 1.285 178.165 176.870 0.017 0.000 1.130 291 L CA 0.409 55.280 54.840 0.052 0.000 0.826 291 L CB -0.874 41.227 42.059 0.070 0.000 0.941 291 L HN 0.419 nan 8.230 nan 0.000 0.451 292 G N 1.155 109.929 108.800 -0.045 0.000 2.395 292 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.292 292 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.292 292 G C 0.634 175.486 174.900 -0.081 0.000 0.953 292 G CA 0.309 45.335 45.100 -0.123 0.000 1.207 292 G HN 0.544 nan 8.290 nan 0.000 0.503 293 G N -0.267 108.521 108.800 -0.020 0.000 3.882 293 G HA2 0.684 4.644 3.960 -0.000 0.000 0.283 293 G HA3 0.684 4.644 3.960 -0.000 0.000 0.283 293 G C 0.847 175.849 174.900 0.169 0.000 1.283 293 G CA 0.824 45.975 45.100 0.085 0.000 1.402 293 G HN 1.479 nan 8.290 nan 0.000 0.618 294 A N 0.102 122.953 122.820 0.051 0.000 2.521 294 A HA 0.416 4.735 4.320 -0.000 0.000 0.237 294 A C -0.008 177.610 177.584 0.057 0.000 1.087 294 A CA 0.038 52.124 52.037 0.083 0.000 0.777 294 A CB 0.478 19.450 19.000 -0.047 0.000 1.035 294 A HN 0.848 nan 8.150 nan 0.000 0.510 295 L N 1.693 122.943 121.223 0.045 0.000 2.296 295 L HA 0.319 4.658 4.340 -0.000 0.000 0.286 295 L C 0.332 177.184 176.870 -0.030 0.000 1.023 295 L CA -0.480 54.360 54.840 0.001 0.000 0.812 295 L CB 1.045 43.102 42.059 -0.003 0.000 1.223 295 L HN 0.817 nan 8.230 nan 0.000 0.421 296 N N 5.552 124.231 118.700 -0.036 0.000 2.492 296 N HA 0.089 4.829 4.740 -0.000 0.000 0.262 296 N C -1.911 173.577 175.510 -0.035 0.000 1.202 296 N CA -1.025 51.997 53.050 -0.046 0.000 0.926 296 N CB 1.644 40.105 38.487 -0.043 0.000 1.078 296 N HN 0.476 nan 8.380 nan 0.000 0.454 297 P HA -0.111 nan 4.420 nan 0.000 0.217 297 P C 0.699 178.008 177.300 0.015 0.000 1.148 297 P CA 1.182 64.269 63.100 -0.021 0.000 0.828 297 P CB 0.258 31.936 31.700 -0.037 0.000 0.783 298 N N -0.669 118.031 118.700 0.000 0.000 2.244 298 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 298 N C 1.651 177.191 175.510 0.050 0.000 1.016 298 N CA 1.389 54.454 53.050 0.026 0.000 0.866 298 N CB -0.506 37.977 38.487 -0.007 0.000 0.980 298 N HN 0.116 nan 8.380 nan 0.000 0.430 299 A N 1.222 124.050 122.820 0.013 0.000 1.897 299 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 299 A C 2.394 179.976 177.584 -0.002 0.000 1.181 299 A CA 1.433 53.468 52.037 -0.004 0.000 0.620 299 A CB -0.681 18.306 19.000 -0.023 0.000 0.821 299 A HN 0.267 nan 8.150 nan 0.000 0.443 300 A N -1.502 121.322 122.820 0.006 0.000 1.978 300 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 300 A C 2.122 179.713 177.584 0.012 0.000 1.170 300 A CA 1.781 53.818 52.037 -0.002 0.000 0.636 300 A CB -0.746 18.255 19.000 0.001 0.000 0.810 300 A HN 0.744 nan 8.150 nan 0.000 0.448 301 Y N -0.006 120.263 120.300 -0.053 0.000 2.286 301 Y HA 0.018 4.567 4.550 -0.000 0.000 0.293 301 Y C 1.898 177.761 175.900 -0.062 0.000 1.124 301 Y CA 1.284 59.353 58.100 -0.053 0.000 1.178 301 Y CB -0.168 38.263 38.460 -0.048 0.000 1.010 301 Y HN 0.190 nan 8.280 nan 0.000 0.536 302 L N -0.347 120.833 121.223 -0.071 0.000 2.191 302 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 302 L C 2.136 178.881 176.870 -0.209 0.000 1.103 302 L CA 1.274 56.022 54.840 -0.153 0.000 0.769 302 L CB -0.377 41.648 42.059 -0.057 0.000 0.908 302 L HN 0.342 nan 8.230 nan 0.000 0.438 303 I N -0.626 119.849 120.570 -0.159 0.000 2.296 303 I HA -0.253 3.916 4.170 -0.000 0.000 0.242 303 I C 2.377 178.392 176.117 -0.171 0.000 1.087 303 I CA 0.919 62.142 61.300 -0.128 0.000 1.393 303 I CB -0.058 37.889 38.000 -0.088 0.000 1.093 303 I HN 0.093 nan 8.210 nan 0.000 0.421 304 I N 0.571 121.014 120.570 -0.211 0.000 2.145 304 I HA -0.390 3.780 4.170 -0.000 0.000 0.244 304 I C 2.805 178.750 176.117 -0.286 0.000 1.075 304 I CA 1.559 62.723 61.300 -0.226 0.000 1.332 304 I CB -0.451 37.412 38.000 -0.227 0.000 1.033 304 I HN 0.249 nan 8.210 nan 0.000 0.410 305 R N 0.780 121.004 120.500 -0.460 0.000 2.075 305 R HA -0.134 4.205 4.340 -0.000 0.000 0.232 305 R C 2.327 178.490 176.300 -0.228 0.000 1.126 305 R CA 1.587 57.438 56.100 -0.416 0.000 0.963 305 R CB -0.513 29.440 30.300 -0.578 0.000 0.858 305 R HN 0.443 nan 8.270 nan 0.000 0.435 306 G N 0.337 109.018 108.800 -0.198 0.000 2.448 306 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.219 306 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.219 306 G C 1.307 176.234 174.900 0.046 0.000 1.127 306 G CA 0.446 45.529 45.100 -0.028 0.000 0.766 306 G HN 0.265 nan 8.290 nan 0.000 0.552 307 M N 0.252 119.834 119.600 -0.029 0.000 2.618 307 M HA 0.131 4.610 4.480 -0.000 0.000 0.240 307 M C 1.759 178.058 176.300 -0.002 0.000 1.123 307 M CA 0.385 55.677 55.300 -0.012 0.000 1.060 307 M CB 0.215 32.779 32.600 -0.060 0.000 1.535 307 M HN 0.038 nan 8.290 nan 0.000 0.507 308 K N 0.075 120.468 120.400 -0.011 0.000 2.439 308 K HA -0.017 4.303 4.320 -0.000 0.000 0.197 308 K C 1.360 178.044 176.600 0.140 0.000 1.041 308 K CA 1.305 57.595 56.287 0.005 0.000 0.970 308 K CB -0.175 32.306 32.500 -0.033 0.000 0.773 308 K HN 0.383 nan 8.250 nan 0.000 0.479 309 T N -2.368 112.285 114.554 0.165 0.000 3.337 309 T HA 0.130 4.479 4.350 -0.000 0.000 0.299 309 T C 1.216 176.032 174.700 0.193 0.000 0.998 309 T CA -0.415 61.800 62.100 0.191 0.000 0.948 309 T CB -0.006 68.922 68.868 0.100 0.000 1.170 309 T HN -0.092 nan 8.240 nan 0.000 0.508 310 L N 2.944 124.312 121.223 0.242 0.000 2.012 310 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 310 L C 2.689 179.676 176.870 0.196 0.000 1.073 310 L CA 2.406 57.350 54.840 0.173 0.000 0.748 310 L CB -0.768 41.351 42.059 0.101 0.000 0.891 310 L HN 0.652 nan 8.230 nan 0.000 0.431 311 H N -0.590 118.486 119.070 0.010 0.000 2.321 311 H HA -0.153 4.402 4.556 -0.000 0.000 0.300 311 H C 2.174 177.513 175.328 0.018 0.000 1.087 311 H CA 2.044 58.096 56.048 0.006 0.000 1.319 311 H CB -1.337 28.428 29.762 0.004 0.000 1.379 311 H HN 0.425 nan 8.280 nan 0.000 0.501 312 L N 0.150 121.034 121.223 -0.564 0.000 2.083 312 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 312 L C 3.043 179.848 176.870 -0.108 0.000 1.083 312 L CA 1.419 56.044 54.840 -0.359 0.000 0.752 312 L CB -0.444 41.393 42.059 -0.369 0.000 0.899 312 L HN 0.185 nan 8.230 nan 0.000 0.433 313 R N -0.296 120.183 120.500 -0.035 0.000 2.057 313 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 313 R C 2.341 178.691 176.300 0.083 0.000 1.136 313 R CA 1.026 57.150 56.100 0.041 0.000 0.952 313 R CB -0.507 29.832 30.300 0.067 0.000 0.848 313 R HN 0.107 nan 8.270 nan 0.000 0.430 314 V N 1.757 121.717 119.914 0.076 0.000 2.332 314 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 314 V C 2.311 178.425 176.094 0.034 0.000 1.055 314 V CA 1.789 64.115 62.300 0.044 0.000 1.038 314 V CB -0.569 31.240 31.823 -0.022 0.000 0.651 314 V HN 0.384 nan 8.190 nan 0.000 0.450 315 Q N -0.320 119.490 119.800 0.018 0.000 1.956 315 Q HA -0.353 3.987 4.340 -0.000 0.000 0.208 315 Q C 2.389 178.405 176.000 0.027 0.000 0.998 315 Q CA 2.432 58.239 55.803 0.008 0.000 0.855 315 Q CB -0.360 28.370 28.738 -0.014 0.000 0.928 315 Q HN 0.703 nan 8.270 nan 0.000 0.418 316 Q N 0.686 120.504 119.800 0.030 0.000 2.173 316 Q HA -0.255 4.084 4.340 -0.000 0.000 0.208 316 Q C 1.895 177.950 176.000 0.091 0.000 0.989 316 Q CA 2.023 57.855 55.803 0.049 0.000 0.872 316 Q CB -0.056 28.714 28.738 0.053 0.000 0.909 316 Q HN 0.370 nan 8.270 nan 0.000 0.420 317 Q N -0.478 119.401 119.800 0.131 0.000 2.079 317 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 317 Q C 1.997 178.104 176.000 0.178 0.000 0.974 317 Q CA 1.157 57.085 55.803 0.208 0.000 0.840 317 Q CB -0.174 28.744 28.738 0.299 0.000 0.898 317 Q HN 0.479 nan 8.270 nan 0.000 0.430 318 N N 0.560 119.337 118.700 0.129 0.000 2.037 318 N HA -0.152 4.588 4.740 -0.000 0.000 0.196 318 N C 1.853 177.435 175.510 0.120 0.000 1.034 318 N CA 1.712 54.842 53.050 0.134 0.000 0.861 318 N CB -0.421 38.099 38.487 0.056 0.000 1.039 318 N HN 0.095 nan 8.380 nan 0.000 0.427 319 S N 0.336 116.066 115.700 0.049 0.000 2.404 319 S HA -0.134 4.336 4.470 -0.000 0.000 0.216 319 S C 2.046 176.606 174.600 -0.067 0.000 1.039 319 S CA 1.991 60.180 58.200 -0.019 0.000 1.062 319 S CB -1.126 62.038 63.200 -0.060 0.000 1.046 319 S HN 0.406 nan 8.310 nan 0.000 0.415 320 T N 2.722 117.253 114.554 -0.037 0.000 2.771 320 T HA -0.302 4.048 4.350 -0.000 0.000 0.262 320 T C 1.893 176.370 174.700 -0.372 0.000 1.027 320 T CA 1.659 63.739 62.100 -0.034 0.000 1.159 320 T CB -0.842 68.061 68.868 0.059 0.000 0.844 320 T HN 0.528 nan 8.240 nan 0.000 0.478 321 A N 1.243 123.894 122.820 -0.281 0.000 1.832 321 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 321 A C 2.206 179.457 177.584 -0.556 0.000 1.200 321 A CA 1.371 53.156 52.037 -0.420 0.000 0.610 321 A CB -0.967 18.036 19.000 0.005 0.000 0.842 321 A HN 0.355 nan 8.150 nan 0.000 0.444 322 L N 0.483 121.538 121.223 -0.280 0.000 1.965 322 L HA -0.258 4.082 4.340 -0.000 0.000 0.226 322 L C 2.574 179.323 176.870 -0.201 0.000 1.083 322 L CA 2.413 57.160 54.840 -0.155 0.000 0.790 322 L CB -1.112 41.015 42.059 0.113 0.000 0.898 322 L HN 0.441 nan 8.230 nan 0.000 0.439 323 R N -1.094 119.309 120.500 -0.163 0.000 2.133 323 R HA -0.234 4.106 4.340 -0.000 0.000 0.245 323 R C 2.063 178.312 176.300 -0.085 0.000 1.137 323 R CA 1.927 57.946 56.100 -0.136 0.000 0.947 323 R CB -0.770 29.368 30.300 -0.270 0.000 0.865 323 R HN 0.451 nan 8.270 nan 0.000 0.437 324 M N 0.015 119.529 119.600 -0.144 0.000 2.374 324 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 324 M C 2.289 178.431 176.300 -0.262 0.000 1.067 324 M CA 1.033 56.191 55.300 -0.236 0.000 1.103 324 M CB -0.654 31.611 32.600 -0.558 0.000 1.402 324 M HN 0.196 nan 8.290 nan 0.000 0.444 325 A N 0.243 122.873 122.820 -0.317 0.000 2.014 325 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 325 A C 1.999 179.488 177.584 -0.159 0.000 1.163 325 A CA 1.159 53.037 52.037 -0.265 0.000 0.652 325 A CB -0.310 18.402 19.000 -0.481 0.000 0.808 325 A HN 0.562 nan 8.150 nan 0.000 0.449 326 E N -0.275 119.842 120.200 -0.140 0.000 2.075 326 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 326 E C 1.801 178.348 176.600 -0.089 0.000 0.969 326 E CA 0.656 56.997 56.400 -0.098 0.000 0.815 326 E CB -0.240 29.414 29.700 -0.076 0.000 0.776 326 E HN 0.609 nan 8.360 nan 0.000 0.457 327 I N 1.597 122.118 120.570 -0.081 0.000 2.208 327 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 327 I C 2.460 178.530 176.117 -0.078 0.000 1.097 327 I CA 1.153 62.419 61.300 -0.056 0.000 1.363 327 I CB -0.232 37.749 38.000 -0.032 0.000 1.051 327 I HN 0.115 nan 8.210 nan 0.000 0.413 328 L N 0.275 121.402 121.223 -0.161 0.000 2.005 328 L HA -0.230 4.109 4.340 -0.000 0.000 0.207 328 L C 2.638 179.417 176.870 -0.152 0.000 1.072 328 L CA 1.575 56.266 54.840 -0.248 0.000 0.744 328 L CB -0.563 41.221 42.059 -0.460 0.000 0.895 328 L HN 0.286 nan 8.230 nan 0.000 0.433 329 E N 0.416 120.536 120.200 -0.134 0.000 2.130 329 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 329 E C 1.767 178.317 176.600 -0.084 0.000 0.998 329 E CA 1.317 57.649 56.400 -0.113 0.000 0.806 329 E CB 0.004 29.633 29.700 -0.120 0.000 0.738 329 E HN 0.465 nan 8.360 nan 0.000 0.459 330 A N 0.178 122.959 122.820 -0.065 0.000 2.259 330 A HA -0.016 4.303 4.320 -0.000 0.000 0.208 330 A C 0.370 177.928 177.584 -0.043 0.000 1.201 330 A CA -0.121 51.881 52.037 -0.057 0.000 0.824 330 A CB -0.235 18.730 19.000 -0.058 0.000 0.838 330 A HN 0.309 nan 8.150 nan 0.000 0.485 331 H N 0.795 119.794 119.070 -0.118 0.000 2.502 331 H HA 0.208 4.763 4.556 -0.000 0.000 0.327 331 H C -1.622 173.651 175.328 -0.093 0.000 1.099 331 H CA -1.416 54.564 56.048 -0.113 0.000 1.323 331 H CB 1.737 31.406 29.762 -0.155 0.000 1.450 331 H HN 0.106 nan 8.280 nan 0.000 0.502 332 P HA -0.073 nan 4.420 nan 0.000 0.221 332 P C 0.711 178.042 177.300 0.052 0.000 1.150 332 P CA 1.038 64.100 63.100 -0.064 0.000 0.800 332 P CB 0.490 32.112 31.700 -0.130 0.000 0.787 333 K N -0.649 119.897 120.400 0.243 0.000 2.444 333 K HA 0.138 4.458 4.320 -0.000 0.000 0.193 333 K C 0.156 176.792 176.600 0.060 0.000 1.024 333 K CA 0.114 56.504 56.287 0.172 0.000 1.077 333 K CB 0.259 32.874 32.500 0.192 0.000 0.833 333 K HN -0.038 nan 8.250 nan 0.000 0.517 334 V N 1.586 121.537 119.914 0.062 0.000 2.311 334 V HA 0.187 4.307 4.120 -0.000 0.000 0.275 334 V C 0.981 177.102 176.094 0.045 0.000 1.022 334 V CA -0.485 61.822 62.300 0.011 0.000 0.830 334 V CB 1.173 32.937 31.823 -0.099 0.000 1.012 334 V HN 0.183 nan 8.190 nan 0.000 0.452 335 R N 2.994 123.546 120.500 0.085 0.000 2.081 335 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 335 R C 0.754 177.113 176.300 0.098 0.000 1.131 335 R CA 1.446 57.597 56.100 0.086 0.000 0.960 335 R CB 0.161 30.528 30.300 0.112 0.000 0.856 335 R HN 0.746 nan 8.270 nan 0.000 0.436 336 H N -1.475 117.607 119.070 0.020 0.000 3.037 336 H HA 0.412 4.968 4.556 -0.000 0.000 0.355 336 H C -1.857 173.421 175.328 -0.083 0.000 1.263 336 H CA -0.706 55.287 56.048 -0.092 0.000 1.129 336 H CB 2.063 31.719 29.762 -0.176 0.000 1.861 336 H HN -0.073 nan 8.280 nan 0.000 0.546 337 V N 4.215 124.150 119.914 0.034 0.000 2.623 337 V HA 0.264 4.384 4.120 -0.000 0.000 0.304 337 V C -1.257 174.899 176.094 0.102 0.000 1.054 337 V CA -0.658 61.727 62.300 0.142 0.000 0.882 337 V CB 1.543 33.394 31.823 0.046 0.000 1.002 337 V HN 0.563 nan 8.190 nan 0.000 0.424 338 Y N 4.716 125.311 120.300 0.491 0.000 2.331 338 Y HA 0.746 5.295 4.550 -0.000 0.000 0.338 338 Y C -0.559 175.614 175.900 0.456 0.000 0.976 338 Y CA -0.760 57.626 58.100 0.476 0.000 1.137 338 Y CB 1.350 40.071 38.460 0.436 0.000 1.172 338 Y HN 0.637 nan 8.280 nan 0.000 0.478 339 Y N 5.019 125.509 120.300 0.316 0.000 2.294 339 Y HA 0.271 4.821 4.550 -0.000 0.000 0.316 339 Y C -2.563 173.177 175.900 -0.267 0.000 1.265 339 Y CA -2.715 55.416 58.100 0.052 0.000 1.149 339 Y CB 2.052 40.555 38.460 0.071 0.000 1.293 339 Y HN 0.268 nan 8.280 nan 0.000 0.416 340 P HA -0.035 nan 4.420 nan 0.000 0.223 340 P C 1.279 178.003 177.300 -0.959 0.000 1.144 340 P CA 2.018 64.516 63.100 -1.004 0.000 0.783 340 P CB 0.309 31.628 31.700 -0.636 0.000 0.771 341 G N -0.879 107.213 108.800 -1.180 0.000 2.464 341 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 341 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 341 G C 0.568 175.242 174.900 -0.376 0.000 1.138 341 G CA -0.000 44.488 45.100 -1.019 0.000 0.793 341 G HN 0.201 nan 8.290 nan 0.000 0.539 342 L N 0.563 121.662 121.223 -0.207 0.000 2.452 342 L HA 0.122 4.462 4.340 -0.000 0.000 0.267 342 L C 1.663 178.066 176.870 -0.777 0.000 1.188 342 L CA -0.379 54.287 54.840 -0.290 0.000 0.821 342 L CB 0.889 42.897 42.059 -0.085 0.000 1.102 342 L HN 0.151 nan 8.230 nan 0.000 0.470 343 Q N 0.620 120.016 119.800 -0.674 0.000 2.369 343 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 343 Q C 1.850 177.684 176.000 -0.276 0.000 0.963 343 Q CA 1.272 56.678 55.803 -0.662 0.000 0.894 343 Q CB 0.216 28.810 28.738 -0.240 0.000 0.965 343 Q HN 0.845 nan 8.270 nan 0.000 0.475 344 S N -0.733 114.848 115.700 -0.198 0.000 2.607 344 S HA -0.040 4.429 4.470 -0.000 0.000 0.224 344 S C 0.670 175.260 174.600 -0.018 0.000 0.969 344 S CA -0.081 58.057 58.200 -0.105 0.000 0.927 344 S CB -0.212 62.895 63.200 -0.154 0.000 0.772 344 S HN 0.296 nan 8.310 nan 0.000 0.533 345 H N 2.799 121.826 119.070 -0.071 0.000 2.646 345 H HA 0.202 4.758 4.556 -0.000 0.000 0.325 345 H C -1.840 173.554 175.328 0.110 0.000 1.075 345 H CA -1.567 54.506 56.048 0.041 0.000 1.421 345 H CB 1.388 31.167 29.762 0.027 0.000 1.461 345 H HN -0.005 nan 8.280 nan 0.000 0.525 346 P HA -0.201 nan 4.420 nan 0.000 0.217 346 P C 0.415 177.818 177.300 0.171 0.000 1.158 346 P CA 1.559 64.616 63.100 -0.070 0.000 0.887 346 P CB 0.302 31.890 31.700 -0.185 0.000 0.792 347 E N -2.288 118.056 120.200 0.241 0.000 2.496 347 E HA 0.009 4.359 4.350 -0.000 0.000 0.202 347 E C 1.071 177.797 176.600 0.210 0.000 1.021 347 E CA -0.205 56.315 56.400 0.199 0.000 1.015 347 E CB -0.912 28.846 29.700 0.098 0.000 1.102 347 E HN 0.383 nan 8.360 nan 0.000 0.452 348 H N 2.882 122.117 119.070 0.275 0.000 2.426 348 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 348 H C 2.042 177.421 175.328 0.085 0.000 1.107 348 H CA 2.546 58.655 56.048 0.101 0.000 1.298 348 H CB 0.004 29.817 29.762 0.084 0.000 1.377 348 H HN 0.414 nan 8.280 nan 0.000 0.519 349 H N -1.217 117.835 119.070 -0.030 0.000 2.395 349 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 349 H C 2.362 177.662 175.328 -0.046 0.000 1.070 349 H CA 1.353 57.352 56.048 -0.081 0.000 1.356 349 H CB -0.822 28.933 29.762 -0.013 0.000 1.401 349 H HN 0.440 nan 8.280 nan 0.000 0.524 350 I N 1.619 121.792 120.570 -0.661 0.000 2.202 350 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 350 I C 3.045 179.071 176.117 -0.150 0.000 1.091 350 I CA 1.109 62.174 61.300 -0.392 0.000 1.368 350 I CB -0.423 37.344 38.000 -0.388 0.000 1.058 350 I HN 0.324 nan 8.210 nan 0.000 0.410 351 A N 1.007 123.767 122.820 -0.100 0.000 1.842 351 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 351 A C 2.293 179.971 177.584 0.156 0.000 1.206 351 A CA 2.232 54.302 52.037 0.054 0.000 0.630 351 A CB -0.785 18.224 19.000 0.015 0.000 0.839 351 A HN 0.305 nan 8.150 nan 0.000 0.447 352 K N 0.063 120.510 120.400 0.078 0.000 2.173 352 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 352 K C 2.069 178.687 176.600 0.029 0.000 1.046 352 K CA 2.001 58.354 56.287 0.109 0.000 0.929 352 K CB -0.192 32.257 32.500 -0.085 0.000 0.720 352 K HN 0.792 nan 8.250 nan 0.000 0.453 353 K N 0.620 121.013 120.400 -0.011 0.000 2.076 353 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 353 K C 1.881 178.467 176.600 -0.023 0.000 1.051 353 K CA 1.294 57.572 56.287 -0.017 0.000 0.949 353 K CB -0.110 32.379 32.500 -0.019 0.000 0.726 353 K HN 0.205 nan 8.250 nan 0.000 0.443 354 Q N 0.467 120.251 119.800 -0.027 0.000 2.319 354 Q HA 0.241 4.580 4.340 -0.000 0.000 0.202 354 Q C 0.393 176.365 176.000 -0.047 0.000 0.896 354 Q CA -0.129 55.655 55.803 -0.032 0.000 0.942 354 Q CB 0.185 28.907 28.738 -0.028 0.000 1.083 354 Q HN 0.265 nan 8.270 nan 0.000 0.510 355 M N 0.165 119.723 119.600 -0.069 0.000 2.819 355 M HA 0.366 4.846 4.480 -0.000 0.000 0.300 355 M C 0.062 176.229 176.300 -0.221 0.000 1.237 355 M CA -0.371 54.839 55.300 -0.150 0.000 0.813 355 M CB 2.316 34.797 32.600 -0.199 0.000 1.755 355 M HN 0.126 nan 8.290 nan 0.000 0.484 356 T N -3.313 111.058 114.554 -0.306 0.000 3.130 356 T HA 0.450 4.800 4.350 -0.000 0.000 0.288 356 T C 0.118 174.572 174.700 -0.411 0.000 0.936 356 T CA 0.008 61.937 62.100 -0.285 0.000 0.897 356 T CB 0.359 69.132 68.868 -0.159 0.000 1.178 356 T HN 0.890 nan 8.240 nan 0.000 0.543 357 G N 0.078 108.526 108.800 -0.587 0.000 2.698 357 G HA2 0.551 4.510 3.960 -0.000 0.000 0.293 357 G HA3 0.551 4.510 3.960 -0.000 0.000 0.293 357 G C -1.087 173.355 174.900 -0.764 0.000 1.437 357 G CA -0.780 43.973 45.100 -0.578 0.000 0.852 357 G HN 0.032 nan 8.290 nan 0.000 0.499 358 F N 0.907 120.833 119.950 -0.041 0.000 2.654 358 F HA 0.535 5.061 4.527 -0.000 0.000 0.303 358 F C 1.410 177.147 175.800 -0.105 0.000 1.099 358 F CA -0.057 57.834 58.000 -0.182 0.000 1.270 358 F CB 0.651 39.390 39.000 -0.436 0.000 1.024 358 F HN 1.115 nan 8.300 nan 0.000 0.548 359 G N 0.281 109.151 108.800 0.116 0.000 2.685 359 G HA2 0.082 4.041 3.960 -0.000 0.000 0.387 359 G HA3 0.082 4.041 3.960 -0.000 0.000 0.387 359 G C 0.662 175.786 174.900 0.372 0.000 1.324 359 G CA -0.483 44.713 45.100 0.160 0.000 0.878 359 G HN 0.542 nan 8.290 nan 0.000 0.527 360 G N -0.663 108.426 108.800 0.481 0.000 3.377 360 G HA2 0.703 4.663 3.960 -0.000 0.000 0.257 360 G HA3 0.703 4.663 3.960 -0.000 0.000 0.257 360 G C 0.510 175.824 174.900 0.690 0.000 1.038 360 G CA 1.365 46.825 45.100 0.600 0.000 0.809 360 G HN 1.925 nan 8.290 nan 0.000 0.526 361 A N 0.338 123.545 122.820 0.644 0.000 2.305 361 A HA 0.758 5.077 4.320 -0.000 0.000 0.322 361 A C -0.986 176.922 177.584 0.540 0.000 1.187 361 A CA -0.416 51.932 52.037 0.518 0.000 0.825 361 A CB 1.750 20.977 19.000 0.378 0.000 1.164 361 A HN 0.329 nan 8.150 nan 0.000 0.498 362 V N 2.034 122.263 119.914 0.524 0.000 2.623 362 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 362 V C -0.090 176.306 176.094 0.503 0.000 1.054 362 V CA -0.478 62.144 62.300 0.537 0.000 0.882 362 V CB 1.967 34.104 31.823 0.523 0.000 1.002 362 V HN 0.880 nan 8.190 nan 0.000 0.424 363 S N 5.189 121.173 115.700 0.475 0.000 2.454 363 S HA 0.907 5.376 4.470 -0.000 0.000 0.306 363 S C -0.759 174.243 174.600 0.670 0.000 1.100 363 S CA -0.468 57.961 58.200 0.381 0.000 1.087 363 S CB 1.077 64.389 63.200 0.187 0.000 1.019 363 S HN 0.680 nan 8.310 nan 0.000 0.480 364 F N -0.375 119.830 119.950 0.425 0.000 2.645 364 F HA 0.663 5.189 4.527 -0.000 0.000 0.310 364 F C -0.918 175.073 175.800 0.318 0.000 1.102 364 F CA -1.178 57.051 58.000 0.382 0.000 0.952 364 F CB 1.083 40.214 39.000 0.219 0.000 1.326 364 F HN 0.366 nan 8.300 nan 0.000 0.456 365 E N 2.132 122.622 120.200 0.483 0.000 2.133 365 E HA 0.524 4.874 4.350 -0.000 0.000 0.274 365 E C -0.870 175.902 176.600 0.286 0.000 0.930 365 E CA -1.077 55.510 56.400 0.312 0.000 0.770 365 E CB 2.660 32.532 29.700 0.286 0.000 1.104 365 E HN 0.472 nan 8.360 nan 0.000 0.403 366 V N 2.078 122.117 119.914 0.208 0.000 3.133 366 V HA -0.024 4.096 4.120 -0.000 0.000 0.305 366 V C 0.557 176.705 176.094 0.089 0.000 1.084 366 V CA -0.178 62.191 62.300 0.115 0.000 1.089 366 V CB 1.257 33.105 31.823 0.043 0.000 1.073 366 V HN 0.766 nan 8.190 nan 0.000 0.477 367 D N 1.459 121.889 120.400 0.051 0.000 2.453 367 D HA 0.488 5.128 4.640 -0.000 0.000 0.223 367 D C 0.128 176.461 176.300 0.055 0.000 1.183 367 D CA 0.736 54.769 54.000 0.055 0.000 0.933 367 D CB 0.386 41.212 40.800 0.044 0.000 1.038 367 D HN 0.759 nan 8.370 nan 0.000 0.513 368 G N 3.039 111.879 108.800 0.066 0.000 2.392 368 G HA2 0.169 4.129 3.960 -0.000 0.000 0.260 368 G HA3 0.169 4.129 3.960 -0.000 0.000 0.260 368 G C -1.454 173.490 174.900 0.075 0.000 1.226 368 G CA -0.439 44.702 45.100 0.067 0.000 0.913 368 G HN 0.448 nan 8.290 nan 0.000 0.483 369 D N -0.913 119.534 120.400 0.079 0.000 2.687 369 D HA 0.438 5.078 4.640 -0.000 0.000 0.264 369 D C 1.605 177.962 176.300 0.096 0.000 1.091 369 D CA -0.834 53.216 54.000 0.083 0.000 1.123 369 D CB 0.626 41.471 40.800 0.074 0.000 1.407 369 D HN 0.441 nan 8.370 nan 0.000 0.591 370 L N -0.300 120.988 121.223 0.108 0.000 2.010 370 L HA -0.200 4.140 4.340 -0.000 0.000 0.219 370 L C 1.966 178.893 176.870 0.095 0.000 1.077 370 L CA 1.706 56.619 54.840 0.121 0.000 0.773 370 L CB -0.621 41.542 42.059 0.173 0.000 0.892 370 L HN 0.454 nan 8.230 nan 0.000 0.436 371 L N -0.687 120.590 121.223 0.090 0.000 2.017 371 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 371 L C 2.542 179.458 176.870 0.076 0.000 1.073 371 L CA 2.090 56.974 54.840 0.073 0.000 0.745 371 L CB -1.329 40.771 42.059 0.069 0.000 0.894 371 L HN 0.340 nan 8.230 nan 0.000 0.432 372 T N -0.942 113.663 114.554 0.085 0.000 2.737 372 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 372 T C 1.827 176.609 174.700 0.136 0.000 1.038 372 T CA 1.774 63.932 62.100 0.097 0.000 1.144 372 T CB -0.121 68.798 68.868 0.085 0.000 0.866 372 T HN 0.334 nan 8.240 nan 0.000 0.434 373 T N 2.217 116.855 114.554 0.139 0.000 2.699 373 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 373 T C 2.338 177.160 174.700 0.205 0.000 1.036 373 T CA 1.301 63.519 62.100 0.195 0.000 1.147 373 T CB -0.601 68.358 68.868 0.152 0.000 0.862 373 T HN 0.428 nan 8.240 nan 0.000 0.446 374 A N 1.569 124.455 122.820 0.111 0.000 1.908 374 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 374 A C 2.236 179.852 177.584 0.054 0.000 1.181 374 A CA 1.900 53.967 52.037 0.049 0.000 0.627 374 A CB -0.585 18.423 19.000 0.013 0.000 0.818 374 A HN 0.451 nan 8.150 nan 0.000 0.445 375 K N -1.429 119.025 120.400 0.089 0.000 2.152 375 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 375 K C 1.770 178.449 176.600 0.131 0.000 1.048 375 K CA 1.696 58.035 56.287 0.088 0.000 0.933 375 K CB -0.319 32.239 32.500 0.096 0.000 0.721 375 K HN 0.477 nan 8.250 nan 0.000 0.447 376 F N 1.353 121.327 119.950 0.040 0.000 2.039 376 F HA -0.196 4.331 4.527 -0.000 0.000 0.294 376 F C 2.013 177.846 175.800 0.054 0.000 1.130 376 F CA 1.738 59.772 58.000 0.056 0.000 1.189 376 F CB -1.062 37.989 39.000 0.086 0.000 0.983 376 F HN -0.119 nan 8.300 nan 0.000 0.471 377 V N 0.161 119.800 119.914 -0.458 0.000 2.469 377 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 377 V C 1.805 177.716 176.094 -0.304 0.000 1.064 377 V CA 2.672 64.641 62.300 -0.552 0.000 1.066 377 V CB -0.960 30.688 31.823 -0.293 0.000 0.667 377 V HN 0.346 nan 8.190 nan 0.000 0.461 378 D N 0.681 120.982 120.400 -0.164 0.000 2.269 378 D HA 0.089 4.729 4.640 -0.000 0.000 0.208 378 D C 2.164 178.409 176.300 -0.092 0.000 0.963 378 D CA 1.484 55.422 54.000 -0.103 0.000 0.864 378 D CB -0.136 40.633 40.800 -0.051 0.000 0.936 378 D HN 0.641 nan 8.370 nan 0.000 0.505 379 A N 0.103 122.866 122.820 -0.095 0.000 1.970 379 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 379 A C 1.156 178.696 177.584 -0.073 0.000 1.170 379 A CA 0.115 52.125 52.037 -0.046 0.000 0.645 379 A CB -0.418 18.604 19.000 0.037 0.000 0.816 379 A HN 0.161 nan 8.150 nan 0.000 0.447 380 L N -0.280 120.847 121.223 -0.161 0.000 2.516 380 L HA -0.011 4.329 4.340 -0.000 0.000 0.288 380 L C 1.326 178.137 176.870 -0.099 0.000 1.246 380 L CA 0.273 55.038 54.840 -0.125 0.000 0.844 380 L CB 0.259 42.207 42.059 -0.186 0.000 1.106 380 L HN 0.271 nan 8.230 nan 0.000 0.509 381 K N 1.612 121.967 120.400 -0.075 0.000 2.464 381 K HA 0.273 4.593 4.320 -0.000 0.000 0.206 381 K C 1.417 177.940 176.600 -0.128 0.000 1.186 381 K CA 0.191 56.426 56.287 -0.088 0.000 0.990 381 K CB 0.851 33.319 32.500 -0.054 0.000 1.003 381 K HN 0.534 nan 8.250 nan 0.000 0.562 382 I N 2.183 122.682 120.570 -0.118 0.000 2.729 382 I HA 0.029 4.199 4.170 -0.000 0.000 0.256 382 I C -1.504 174.437 176.117 -0.292 0.000 1.115 382 I CA -0.247 60.957 61.300 -0.161 0.000 1.446 382 I CB -0.693 37.273 38.000 -0.058 0.000 1.176 382 I HN -0.042 nan 8.210 nan 0.000 0.446 383 P HA 0.054 nan 4.420 nan 0.000 0.276 383 P C -1.371 175.699 177.300 -0.383 0.000 1.244 383 P CA 0.269 63.163 63.100 -0.344 0.000 0.801 383 P CB 0.500 31.938 31.700 -0.437 0.000 1.006 384 Y N 0.122 120.314 120.300 -0.178 0.000 2.310 384 Y HA 0.309 4.859 4.550 -0.000 0.000 0.326 384 Y C 1.075 176.866 175.900 -0.182 0.000 1.151 384 Y CA -0.472 57.539 58.100 -0.150 0.000 1.195 384 Y CB 0.668 39.056 38.460 -0.120 0.000 1.210 384 Y HN 0.133 nan 8.280 nan 0.000 0.483 385 I N 3.799 124.376 120.570 0.012 0.000 2.294 385 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 385 I C 0.108 176.197 176.117 -0.047 0.000 1.098 385 I CA 0.151 61.409 61.300 -0.070 0.000 1.277 385 I CB -0.507 37.443 38.000 -0.083 0.000 1.434 385 I HN 0.669 nan 8.210 nan 0.000 0.498 386 A N 8.116 130.899 122.820 -0.062 0.000 2.540 386 A HA 0.826 5.146 4.320 -0.000 0.000 0.291 386 A C -2.917 174.634 177.584 -0.056 0.000 1.083 386 A CA -1.046 50.953 52.037 -0.062 0.000 0.650 386 A CB 1.338 20.298 19.000 -0.067 0.000 1.292 386 A HN 0.343 nan 8.150 nan 0.000 0.435 387 P HA 0.608 nan 4.420 nan 0.000 0.293 387 P C 0.237 177.515 177.300 -0.036 0.000 1.304 387 P CA 0.537 63.623 63.100 -0.023 0.000 0.767 387 P CB 0.904 32.587 31.700 -0.029 0.000 1.247 388 S N -1.993 113.695 115.700 -0.020 0.000 3.914 388 S HA 0.031 4.501 4.470 -0.000 0.000 0.674 388 S C -0.908 173.649 174.600 -0.073 0.000 1.528 388 S CA 0.491 58.581 58.200 -0.183 0.000 1.636 388 S CB -1.451 61.603 63.200 -0.243 0.000 0.356 388 S HN 0.667 nan 8.310 nan 0.000 1.280 389 F N -2.366 117.460 119.950 -0.206 0.000 2.900 389 F HA 0.665 5.192 4.527 -0.000 0.000 0.321 389 F C 0.876 176.370 175.800 -0.510 0.000 1.160 389 F CA 0.038 57.880 58.000 -0.263 0.000 0.890 389 F CB 0.643 39.543 39.000 -0.167 0.000 1.334 389 F HN 1.833 nan 8.300 nan 0.000 0.459 390 G N -0.610 107.960 108.800 -0.383 0.000 2.176 390 G HA2 0.276 4.236 3.960 -0.000 0.000 0.232 390 G HA3 0.276 4.236 3.960 -0.000 0.000 0.232 390 G C 0.147 174.738 174.900 -0.515 0.000 0.986 390 G CA 0.004 44.389 45.100 -1.192 0.000 0.643 390 G HN 1.772 nan 8.290 nan 0.000 0.522 391 G N -1.783 106.865 108.800 -0.254 0.000 2.509 391 G HA2 0.484 4.444 3.960 -0.000 0.000 0.328 391 G HA3 0.484 4.444 3.960 -0.000 0.000 0.328 391 G C 1.205 176.056 174.900 -0.082 0.000 1.194 391 G CA 0.334 45.339 45.100 -0.160 0.000 0.967 391 G HN 0.632 nan 8.290 nan 0.000 0.488 392 C N -0.485 118.736 119.300 -0.133 0.000 2.398 392 C HA -0.029 4.430 4.460 -0.000 0.000 0.279 392 C C 1.219 176.212 174.990 0.006 0.000 1.250 392 C CA 0.653 59.627 59.018 -0.072 0.000 1.786 392 C CB -1.028 26.625 27.740 -0.144 0.000 2.018 392 C HN 0.644 nan 8.230 nan 0.000 0.494 393 E N 0.807 121.017 120.200 0.017 0.000 2.249 393 E HA 0.327 4.676 4.350 -0.000 0.000 0.280 393 E C -0.021 176.601 176.600 0.037 0.000 1.016 393 E CA 0.118 56.554 56.400 0.060 0.000 0.830 393 E CB 0.719 30.517 29.700 0.163 0.000 1.081 393 E HN 0.208 nan 8.360 nan 0.000 0.395 394 S N 2.098 117.799 115.700 0.002 0.000 2.580 394 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 394 S C 0.053 174.544 174.600 -0.181 0.000 1.329 394 S CA -0.409 57.752 58.200 -0.064 0.000 1.036 394 S CB 0.260 63.453 63.200 -0.013 0.000 0.919 394 S HN 0.319 nan 8.310 nan 0.000 0.515 395 I N 1.972 122.354 120.570 -0.314 0.000 2.686 395 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 395 I C -0.938 174.841 176.117 -0.564 0.000 1.114 395 I CA -0.949 60.167 61.300 -0.306 0.000 1.038 395 I CB 2.103 40.032 38.000 -0.119 0.000 1.238 395 I HN 0.303 nan 8.210 nan 0.000 0.420 396 V N 1.766 121.394 119.914 -0.476 0.000 2.914 396 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 396 V C -1.137 174.816 176.094 -0.237 0.000 1.084 396 V CA -0.518 61.501 62.300 -0.468 0.000 0.963 396 V CB 2.195 33.731 31.823 -0.479 0.000 1.025 396 V HN 0.888 nan 8.190 nan 0.000 0.432 397 D N 1.582 121.879 120.400 -0.171 0.000 2.685 397 D HA 0.189 4.829 4.640 -0.000 0.000 0.236 397 D C -1.415 174.837 176.300 -0.080 0.000 1.233 397 D CA -0.572 53.364 54.000 -0.108 0.000 0.760 397 D CB 2.331 43.090 40.800 -0.067 0.000 1.410 397 D HN 0.562 nan 8.370 nan 0.000 0.439 398 Q N 1.558 121.322 119.800 -0.061 0.000 2.509 398 Q HA 0.321 4.661 4.340 -0.000 0.000 0.236 398 Q C -1.790 174.220 176.000 0.016 0.000 1.073 398 Q CA -2.000 53.785 55.803 -0.029 0.000 0.867 398 Q CB 1.612 30.332 28.738 -0.030 0.000 1.181 398 Q HN 0.204 nan 8.270 nan 0.000 0.526 399 P HA -0.307 nan 4.420 nan 0.000 0.219 399 P C 0.632 178.091 177.300 0.266 0.000 1.149 399 P CA 1.623 64.797 63.100 0.124 0.000 0.835 399 P CB 0.318 32.047 31.700 0.049 0.000 0.778 400 A N -1.200 121.731 122.820 0.185 0.000 1.873 400 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 400 A C 2.189 180.010 177.584 0.394 0.000 1.186 400 A CA 1.450 53.655 52.037 0.279 0.000 0.616 400 A CB -1.303 17.831 19.000 0.223 0.000 0.823 400 A HN 0.145 nan 8.150 nan 0.000 0.442 401 I N -1.326 119.348 120.570 0.172 0.000 2.480 401 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 401 I C 2.455 178.537 176.117 -0.058 0.000 1.124 401 I CA 0.706 61.947 61.300 -0.097 0.000 1.444 401 I CB -0.198 37.525 38.000 -0.461 0.000 1.098 401 I HN 0.232 nan 8.210 nan 0.000 0.428 402 M N -0.026 119.564 119.600 -0.016 0.000 2.419 402 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 402 M C 1.132 177.424 176.300 -0.012 0.000 1.082 402 M CA 1.362 56.645 55.300 -0.029 0.000 1.119 402 M CB -0.296 32.285 32.600 -0.031 0.000 1.398 402 M HN 0.161 nan 8.290 nan 0.000 0.453 403 S N -2.593 113.123 115.700 0.028 0.000 2.904 403 S HA 0.190 4.659 4.470 -0.000 0.000 0.260 403 S C 0.182 174.512 174.600 -0.449 0.000 1.000 403 S CA -0.480 57.598 58.200 -0.202 0.000 1.274 403 S CB 0.243 63.250 63.200 -0.323 0.000 1.196 403 S HN 0.396 nan 8.310 nan 0.000 0.678 404 Y N -1.025 119.346 120.300 0.119 0.000 2.791 404 Y HA 0.344 4.894 4.550 -0.000 0.000 0.263 404 Y C 1.037 177.050 175.900 0.187 0.000 1.089 404 Y CA -1.239 56.933 58.100 0.120 0.000 1.253 404 Y CB 0.035 38.553 38.460 0.097 0.000 1.360 404 Y HN 0.401 nan 8.280 nan 0.000 0.569 405 W N 3.058 124.416 121.300 0.095 0.000 2.387 405 W HA -0.190 4.470 4.660 -0.000 0.000 0.272 405 W C 1.314 177.860 176.519 0.046 0.000 1.224 405 W CA 2.037 59.419 57.345 0.063 0.000 1.210 405 W CB 0.237 29.716 29.460 0.031 0.000 1.125 405 W HN 0.373 nan 8.180 nan 0.000 0.572 406 D N 0.345 120.823 120.400 0.129 0.000 2.312 406 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 406 D C 0.761 177.051 176.300 -0.016 0.000 0.964 406 D CA 0.621 54.638 54.000 0.028 0.000 0.877 406 D CB -0.452 40.371 40.800 0.037 0.000 0.924 406 D HN 0.149 nan 8.370 nan 0.000 0.515 407 L N 1.130 122.362 121.223 0.014 0.000 2.387 407 L HA 0.246 4.586 4.340 -0.000 0.000 0.266 407 L C 0.780 177.603 176.870 -0.077 0.000 1.059 407 L CA -1.042 53.803 54.840 0.008 0.000 0.801 407 L CB 1.663 43.784 42.059 0.103 0.000 1.223 407 L HN -0.071 nan 8.230 nan 0.000 0.456 408 S N -0.558 115.102 115.700 -0.067 0.000 2.580 408 S HA 0.066 4.536 4.470 -0.000 0.000 0.274 408 S C 0.649 175.202 174.600 -0.078 0.000 1.329 408 S CA -0.555 57.585 58.200 -0.100 0.000 1.036 408 S CB 1.440 64.597 63.200 -0.071 0.000 0.919 408 S HN 0.730 nan 8.310 nan 0.000 0.515 409 Q N 2.393 122.134 119.800 -0.098 0.000 2.197 409 Q HA -0.225 4.115 4.340 -0.000 0.000 0.211 409 Q C 1.695 177.675 176.000 -0.034 0.000 0.993 409 Q CA 2.486 58.254 55.803 -0.058 0.000 0.883 409 Q CB -0.626 28.081 28.738 -0.052 0.000 0.916 409 Q HN 0.857 nan 8.270 nan 0.000 0.418 410 S N 0.396 116.073 115.700 -0.039 0.000 2.387 410 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 410 S C 1.248 175.826 174.600 -0.037 0.000 1.026 410 S CA 1.034 59.213 58.200 -0.035 0.000 0.972 410 S CB -0.143 63.035 63.200 -0.037 0.000 0.814 410 S HN 0.449 nan 8.310 nan 0.000 0.477 411 D N 1.171 121.553 120.400 -0.029 0.000 2.194 411 D HA 0.068 4.708 4.640 -0.000 0.000 0.204 411 D C 2.156 178.461 176.300 0.009 0.000 0.964 411 D CA 0.577 54.568 54.000 -0.015 0.000 0.846 411 D CB -0.095 40.709 40.800 0.006 0.000 0.962 411 D HN 0.300 nan 8.370 nan 0.000 0.490 412 R N 0.639 121.145 120.500 0.010 0.000 2.061 412 R HA 0.021 4.360 4.340 -0.000 0.000 0.230 412 R C 2.226 178.508 176.300 -0.029 0.000 1.140 412 R CA 1.188 57.285 56.100 -0.004 0.000 0.940 412 R CB -0.395 29.910 30.300 0.008 0.000 0.839 412 R HN 0.053 nan 8.270 nan 0.000 0.429 413 A N 1.470 124.279 122.820 -0.019 0.000 2.076 413 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 413 A C 1.944 179.512 177.584 -0.027 0.000 1.160 413 A CA 1.290 53.319 52.037 -0.013 0.000 0.653 413 A CB -0.397 18.596 19.000 -0.011 0.000 0.801 413 A HN 0.234 nan 8.150 nan 0.000 0.455 414 K N -2.252 118.113 120.400 -0.059 0.000 2.519 414 K HA -0.125 4.195 4.320 -0.000 0.000 0.196 414 K C -0.531 175.924 176.600 -0.242 0.000 1.041 414 K CA 0.834 57.025 56.287 -0.160 0.000 0.954 414 K CB -0.119 32.268 32.500 -0.189 0.000 0.774 414 K HN 0.488 nan 8.250 nan 0.000 0.480 415 Y N -0.778 119.507 120.300 -0.025 0.000 2.779 415 Y HA 0.214 4.764 4.550 -0.000 0.000 0.271 415 Y C 0.661 176.560 175.900 -0.001 0.000 0.940 415 Y CA -0.396 57.697 58.100 -0.012 0.000 1.112 415 Y CB 0.917 39.377 38.460 0.001 0.000 1.200 415 Y HN 0.165 nan 8.280 nan 0.000 0.643 416 G N 0.305 109.203 108.800 0.163 0.000 2.328 416 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 416 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 416 G C 0.247 175.265 174.900 0.198 0.000 1.014 416 G CA 0.370 45.558 45.100 0.147 0.000 0.620 416 G HN 0.211 nan 8.290 nan 0.000 0.530 417 I N 2.422 123.010 120.570 0.031 0.000 2.505 417 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 417 I C 0.706 176.819 176.117 -0.007 0.000 1.104 417 I CA 0.394 61.644 61.300 -0.084 0.000 1.387 417 I CB 0.243 37.964 38.000 -0.465 0.000 1.404 417 I HN 0.108 nan 8.210 nan 0.000 0.528 418 M N 4.978 124.610 119.600 0.054 0.000 2.598 418 M HA 0.314 4.794 4.480 -0.000 0.000 0.317 418 M C 0.643 176.996 176.300 0.089 0.000 1.179 418 M CA -0.723 54.620 55.300 0.072 0.000 0.936 418 M CB 1.304 33.959 32.600 0.090 0.000 1.713 418 M HN 0.281 nan 8.290 nan 0.000 0.460 419 D N 0.525 120.987 120.400 0.104 0.000 2.384 419 D HA -0.072 4.568 4.640 -0.000 0.000 0.222 419 D C 1.231 177.596 176.300 0.109 0.000 0.976 419 D CA 1.045 55.121 54.000 0.128 0.000 0.915 419 D CB -0.123 40.763 40.800 0.143 0.000 0.896 419 D HN 0.615 nan 8.370 nan 0.000 0.523 420 N N -0.461 118.302 118.700 0.104 0.000 2.251 420 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 420 N C 0.356 175.927 175.510 0.102 0.000 1.019 420 N CA -0.346 52.770 53.050 0.110 0.000 0.862 420 N CB 0.239 38.799 38.487 0.121 0.000 0.992 420 N HN 0.014 nan 8.380 nan 0.000 0.429 421 L N 2.342 123.626 121.223 0.102 0.000 2.640 421 L HA -0.009 4.331 4.340 -0.000 0.000 0.280 421 L C -0.731 176.124 176.870 -0.026 0.000 1.229 421 L CA 0.768 55.649 54.840 0.069 0.000 0.919 421 L CB 0.311 42.407 42.059 0.062 0.000 1.168 421 L HN -0.198 nan 8.230 nan 0.000 0.496 422 V N 6.527 126.350 119.914 -0.153 0.000 2.735 422 V HA 0.587 4.706 4.120 -0.000 0.000 0.310 422 V C -0.068 175.854 176.094 -0.288 0.000 1.061 422 V CA -0.877 61.267 62.300 -0.259 0.000 0.913 422 V CB 1.998 33.560 31.823 -0.435 0.000 1.005 422 V HN 0.714 nan 8.190 nan 0.000 0.428 423 R N 3.045 123.455 120.500 -0.151 0.000 2.393 423 R HA 0.472 4.812 4.340 -0.000 0.000 0.315 423 R C -2.024 174.271 176.300 -0.008 0.000 0.952 423 R CA -0.447 55.621 56.100 -0.053 0.000 0.842 423 R CB 1.461 31.741 30.300 -0.034 0.000 1.163 423 R HN 0.586 nan 8.270 nan 0.000 0.450 424 F N 1.733 121.652 119.950 -0.051 0.000 2.444 424 F HA 0.283 4.809 4.527 -0.000 0.000 0.342 424 F C -0.090 175.630 175.800 -0.134 0.000 1.121 424 F CA -0.293 57.627 58.000 -0.133 0.000 0.997 424 F CB 1.954 40.867 39.000 -0.144 0.000 1.130 424 F HN 0.287 nan 8.300 nan 0.000 0.454 425 S N 6.599 122.239 115.700 -0.100 0.000 2.474 425 S HA 0.445 4.915 4.470 -0.000 0.000 0.320 425 S C -0.715 173.947 174.600 0.103 0.000 1.067 425 S CA -0.453 57.807 58.200 0.100 0.000 1.127 425 S CB -0.395 62.863 63.200 0.095 0.000 0.971 425 S HN 0.398 nan 8.310 nan 0.000 0.472 426 F N 3.789 124.025 119.950 0.476 0.000 2.506 426 F HA 0.366 4.893 4.527 -0.000 0.000 0.371 426 F C 1.570 177.539 175.800 0.280 0.000 1.078 426 F CA 0.418 58.676 58.000 0.430 0.000 1.195 426 F CB 0.453 39.649 39.000 0.327 0.000 1.099 426 F HN 0.686 nan 8.300 nan 0.000 0.548 427 G N 1.844 110.858 108.800 0.356 0.000 2.529 427 G HA2 0.206 4.166 3.960 -0.000 0.000 0.234 427 G HA3 0.206 4.166 3.960 -0.000 0.000 0.234 427 G C 0.339 175.374 174.900 0.226 0.000 1.527 427 G CA -0.328 44.903 45.100 0.218 0.000 1.062 427 G HN 0.471 nan 8.290 nan 0.000 0.558 428 V N 0.126 120.127 119.914 0.146 0.000 3.346 428 V HA 0.208 4.328 4.120 -0.000 0.000 0.309 428 V C 0.438 176.597 176.094 0.108 0.000 1.457 428 V CA 0.110 62.483 62.300 0.122 0.000 1.069 428 V CB -0.111 31.753 31.823 0.067 0.000 0.944 428 V HN 0.582 nan 8.190 nan 0.000 0.449 429 E N 0.584 120.855 120.200 0.118 0.000 2.435 429 E HA 0.087 4.437 4.350 -0.000 0.000 0.256 429 E C -0.105 176.561 176.600 0.110 0.000 1.245 429 E CA 0.051 56.508 56.400 0.096 0.000 0.989 429 E CB 0.309 30.061 29.700 0.087 0.000 0.983 429 E HN 0.237 nan 8.360 nan 0.000 0.480 430 D N -0.099 120.353 120.400 0.088 0.000 2.425 430 D HA -0.021 4.619 4.640 -0.000 0.000 0.247 430 D C 0.159 176.531 176.300 0.120 0.000 1.147 430 D CA 0.176 54.239 54.000 0.104 0.000 0.879 430 D CB 0.324 41.169 40.800 0.076 0.000 1.179 430 D HN 0.369 nan 8.370 nan 0.000 0.456 431 F N 2.853 122.816 119.950 0.020 0.000 2.120 431 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 431 F C 1.740 177.540 175.800 -0.001 0.000 1.095 431 F CA 1.594 59.592 58.000 -0.003 0.000 1.249 431 F CB 0.127 39.104 39.000 -0.038 0.000 0.995 431 F HN 0.372 nan 8.300 nan 0.000 0.480 432 D N 0.336 120.780 120.400 0.073 0.000 2.144 432 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 432 D C 1.881 178.114 176.300 -0.111 0.000 0.984 432 D CA 1.503 55.484 54.000 -0.032 0.000 0.834 432 D CB -0.458 40.394 40.800 0.086 0.000 0.955 432 D HN 0.390 nan 8.370 nan 0.000 0.465 433 D N 0.151 120.519 120.400 -0.053 0.000 2.117 433 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 433 D C 2.416 178.679 176.300 -0.063 0.000 0.982 433 D CA 0.335 54.312 54.000 -0.037 0.000 0.828 433 D CB -0.072 40.729 40.800 0.001 0.000 0.967 433 D HN 0.231 nan 8.370 nan 0.000 0.464 434 L N 0.763 121.931 121.223 -0.092 0.000 2.005 434 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 434 L C 2.567 179.335 176.870 -0.170 0.000 1.072 434 L CA 1.051 55.855 54.840 -0.060 0.000 0.744 434 L CB -0.423 41.650 42.059 0.024 0.000 0.895 434 L HN -0.039 nan 8.230 nan 0.000 0.433 435 K N 0.603 120.745 120.400 -0.432 0.000 2.044 435 K HA -0.271 4.049 4.320 -0.000 0.000 0.210 435 K C 2.098 178.579 176.600 -0.199 0.000 1.049 435 K CA 1.789 57.812 56.287 -0.441 0.000 0.927 435 K CB -0.184 31.881 32.500 -0.725 0.000 0.713 435 K HN 0.281 nan 8.250 nan 0.000 0.443 436 A N 1.308 124.039 122.820 -0.149 0.000 1.883 436 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 436 A C 1.902 179.469 177.584 -0.028 0.000 1.186 436 A CA 2.243 54.241 52.037 -0.065 0.000 0.624 436 A CB -0.897 18.076 19.000 -0.045 0.000 0.822 436 A HN 0.613 nan 8.150 nan 0.000 0.444 437 D N -0.148 120.238 120.400 -0.023 0.000 2.097 437 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 437 D C 1.772 178.105 176.300 0.056 0.000 0.989 437 D CA 1.495 55.504 54.000 0.015 0.000 0.827 437 D CB -0.248 40.566 40.800 0.022 0.000 0.966 437 D HN 0.471 nan 8.370 nan 0.000 0.456 438 I N 0.074 120.673 120.570 0.048 0.000 2.286 438 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 438 I C 2.309 178.481 176.117 0.091 0.000 1.115 438 I CA 0.655 62.025 61.300 0.117 0.000 1.392 438 I CB -0.233 37.768 38.000 0.001 0.000 1.065 438 I HN 0.144 nan 8.210 nan 0.000 0.418 439 L N 0.177 121.407 121.223 0.011 0.000 2.044 439 L HA -0.199 4.141 4.340 -0.000 0.000 0.205 439 L C 2.741 179.649 176.870 0.062 0.000 1.075 439 L CA 1.107 55.958 54.840 0.017 0.000 0.747 439 L CB -0.870 41.202 42.059 0.021 0.000 0.903 439 L HN 0.352 nan 8.230 nan 0.000 0.435 440 Q N 1.084 120.919 119.800 0.059 0.000 2.152 440 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 440 Q C 2.051 178.110 176.000 0.098 0.000 0.985 440 Q CA 2.211 58.052 55.803 0.064 0.000 0.863 440 Q CB -0.041 28.722 28.738 0.042 0.000 0.904 440 Q HN 0.495 nan 8.270 nan 0.000 0.422 441 A N 0.959 123.870 122.820 0.152 0.000 1.897 441 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 441 A C 2.268 180.043 177.584 0.319 0.000 1.181 441 A CA 0.840 53.027 52.037 0.250 0.000 0.620 441 A CB -0.643 18.545 19.000 0.313 0.000 0.821 441 A HN 0.407 nan 8.150 nan 0.000 0.443 442 L N -0.274 121.072 121.223 0.205 0.000 2.265 442 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 442 L C 1.578 178.484 176.870 0.060 0.000 1.117 442 L CA 1.050 55.875 54.840 -0.025 0.000 0.782 442 L CB -0.393 41.464 42.059 -0.338 0.000 0.914 442 L HN 0.317 nan 8.230 nan 0.000 0.441 443 D N -0.992 119.466 120.400 0.097 0.000 2.183 443 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 443 D C 2.331 178.680 176.300 0.081 0.000 0.969 443 D CA 1.301 55.355 54.000 0.089 0.000 0.842 443 D CB 0.023 40.868 40.800 0.075 0.000 0.957 443 D HN 0.251 nan 8.370 nan 0.000 0.484 444 S N 0.364 116.121 115.700 0.096 0.000 2.423 444 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 444 S C 1.418 176.071 174.600 0.089 0.000 1.014 444 S CA 0.219 58.472 58.200 0.088 0.000 0.965 444 S CB -0.035 63.223 63.200 0.097 0.000 0.785 444 S HN 0.208 nan 8.310 nan 0.000 0.495 445 I N 0.000 120.632 120.570 0.103 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.353 61.300 0.088 0.000 1.566 445 I CB 0.000 38.039 38.000 0.065 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494