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 2gak_1_A DATA FIRST_RESID 44 DATA SEQUENCE RHLELXXXXX XXNVNcTKIL QGDPEEIQKV KLEILTVQFK KRPRWTPHDY DATA SEQUENCE INMTRDcASF IRTRKYIVEP LTKEEVGFPI AYSIVVHHKI EMLDRLLRAI DATA SEQUENCE YMPQNFYcIH VDRKAEESFL AAVQGIAScF DNVFVASQLE SVVYASWTRV DATA SEQUENCE KADLNcMKDL YRMNANWKYL INLCGMDFPI KTNLEIVRKL KCSTGENNLE DATA SEQUENCE TEKMPPNKEE RWKKRYAVVD GKLTNTGIVK APPPLKTPLF SGSAYFVVTR DATA SEQUENCE EYVGYVLENE NIQKLMEWAQ DTYSPDEFLW ATIQRIPEVP GSFPSSNKYD DATA SEQUENCE LSDMNAIARF VKWQYFEGDV SNGAPYPPcS GVHVRSVcVF GAGDLSWMLR DATA SEQUENCE QHHLFANKFD MDVDPFAIQc LDEHLRRKAL E 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 44 R HA 0.000 nan 4.340 nan 0.000 0.208 44 R C 0.000 176.342 176.300 0.069 0.000 0.893 44 R CA 0.000 56.144 56.100 0.073 0.000 0.921 44 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 45 H N 2.321 121.392 119.070 0.001 0.000 2.526 45 H HA 0.182 4.736 4.556 -0.003 0.000 0.274 45 H C 0.735 176.063 175.328 0.001 0.000 0.999 45 H CA 0.256 56.305 56.048 0.002 0.000 1.157 45 H CB 0.359 30.125 29.762 0.007 0.000 1.407 45 H HN 0.392 nan 8.280 nan 0.000 0.568 46 L N 0.219 121.207 121.223 -0.393 0.000 2.808 46 L HA 0.266 4.605 4.340 -0.002 0.000 0.246 46 L C 0.561 177.339 176.870 -0.155 0.000 1.153 46 L CA -0.095 54.567 54.840 -0.296 0.000 0.956 46 L CB 0.548 42.378 42.059 -0.383 0.000 1.270 46 L HN 0.068 nan 8.230 nan 0.000 0.528 47 E N 1.019 121.157 120.200 -0.104 0.000 2.349 47 E HA 0.492 4.840 4.350 -0.002 0.000 0.265 47 E C -0.702 175.868 176.600 -0.051 0.000 1.064 47 E CA -0.243 56.116 56.400 -0.069 0.000 0.886 47 E CB 1.244 30.916 29.700 -0.046 0.000 1.036 47 E HN 0.134 nan 8.360 nan 0.000 0.413 57 V N 0.917 120.780 119.914 -0.084 0.000 2.539 57 V HA 0.497 4.615 4.120 -0.002 0.000 0.292 57 V C -0.409 175.633 176.094 -0.088 0.000 1.045 57 V CA -0.687 61.512 62.300 -0.167 0.000 0.945 57 V CB 1.523 33.120 31.823 -0.376 0.000 0.993 57 V HN 0.427 nan 8.190 nan 0.000 0.464 58 N N 5.343 123.988 118.700 -0.092 0.000 2.521 58 N HA 0.107 4.846 4.740 -0.002 0.000 0.236 58 N C 0.891 176.370 175.510 -0.052 0.000 1.067 58 N CA -0.017 52.999 53.050 -0.056 0.000 0.939 58 N CB 0.621 39.077 38.487 -0.052 0.000 1.201 58 N HN 0.843 nan 8.380 nan 0.000 0.511 59 c N 1.663 120.247 118.600 -0.028 0.000 2.410 59 c HA -0.099 4.469 4.570 -0.002 0.000 0.281 59 c C 2.421 176.496 174.090 -0.025 0.000 1.318 59 c CA 0.880 57.198 56.329 -0.018 0.000 1.776 59 c CB -0.983 41.535 42.510 0.013 0.000 1.942 59 c HN 0.708 nan 8.230 nan 0.000 0.508 60 T N 0.554 115.098 114.554 -0.018 0.000 2.720 60 T HA -0.181 4.167 4.350 -0.002 0.000 0.268 60 T C 1.840 176.520 174.700 -0.035 0.000 1.037 60 T CA 1.338 63.428 62.100 -0.018 0.000 1.144 60 T CB -0.154 68.709 68.868 -0.009 0.000 0.864 60 T HN 0.639 nan 8.240 nan 0.000 0.444 61 K N 0.422 120.798 120.400 -0.039 0.000 2.103 61 K HA 0.108 4.427 4.320 -0.002 0.000 0.204 61 K C 2.237 178.807 176.600 -0.050 0.000 1.052 61 K CA 0.867 57.128 56.287 -0.044 0.000 0.945 61 K CB -0.235 32.236 32.500 -0.048 0.000 0.722 61 K HN 0.330 nan 8.250 nan 0.000 0.443 62 I N 1.381 121.917 120.570 -0.057 0.000 2.179 62 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 62 I C 2.127 178.209 176.117 -0.058 0.000 1.088 62 I CA 1.324 62.590 61.300 -0.057 0.000 1.357 62 I CB -0.315 37.652 38.000 -0.056 0.000 1.051 62 I HN 0.115 nan 8.210 nan 0.000 0.409 63 L N 0.019 121.195 121.223 -0.077 0.000 2.265 63 L HA -0.220 4.119 4.340 -0.002 0.000 0.215 63 L C 2.129 178.941 176.870 -0.097 0.000 1.117 63 L CA 1.217 55.984 54.840 -0.122 0.000 0.782 63 L CB -0.512 41.433 42.059 -0.190 0.000 0.914 63 L HN 0.373 nan 8.230 nan 0.000 0.441 64 Q N -0.373 119.388 119.800 -0.065 0.000 2.360 64 Q HA 0.120 4.458 4.340 -0.002 0.000 0.202 64 Q C 1.308 177.292 176.000 -0.028 0.000 0.915 64 Q CA 0.481 56.257 55.803 -0.046 0.000 0.943 64 Q CB 0.596 29.312 28.738 -0.037 0.000 1.064 64 Q HN 0.555 nan 8.270 nan 0.000 0.511 65 G N 2.118 110.902 108.800 -0.026 0.000 2.147 65 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.244 65 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.244 65 G C -0.226 174.666 174.900 -0.014 0.000 1.005 65 G CA 0.237 45.331 45.100 -0.009 0.000 0.713 65 G HN 0.440 nan 8.290 nan 0.000 0.515 66 D N 0.622 121.006 120.400 -0.026 0.000 2.402 66 D HA 0.141 4.779 4.640 -0.002 0.000 0.268 66 D C -0.121 176.160 176.300 -0.031 0.000 1.294 66 D CA -0.912 53.071 54.000 -0.029 0.000 0.945 66 D CB 0.785 41.562 40.800 -0.037 0.000 1.112 66 D HN 0.183 nan 8.370 nan 0.000 0.517 67 P HA -0.169 nan 4.420 nan 0.000 0.216 67 P C 1.090 178.368 177.300 -0.036 0.000 1.153 67 P CA 1.107 64.192 63.100 -0.025 0.000 0.858 67 P CB 0.305 31.995 31.700 -0.017 0.000 0.789 68 E N -0.455 119.722 120.200 -0.038 0.000 2.047 68 E HA -0.222 4.126 4.350 -0.002 0.000 0.191 68 E C 2.034 178.594 176.600 -0.066 0.000 0.987 68 E CA 1.150 57.521 56.400 -0.047 0.000 0.799 68 E CB -0.437 29.238 29.700 -0.042 0.000 0.752 68 E HN 0.256 nan 8.360 nan 0.000 0.449 69 E N 1.085 121.242 120.200 -0.071 0.000 2.106 69 E HA -0.110 4.238 4.350 -0.002 0.000 0.192 69 E C 1.968 178.496 176.600 -0.119 0.000 0.984 69 E CA 0.651 56.992 56.400 -0.098 0.000 0.806 69 E CB -0.149 29.497 29.700 -0.090 0.000 0.750 69 E HN 0.224 nan 8.360 nan 0.000 0.458 70 I N 0.142 120.659 120.570 -0.089 0.000 2.202 70 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 70 I C 2.401 178.463 176.117 -0.093 0.000 1.091 70 I CA 1.179 62.428 61.300 -0.085 0.000 1.368 70 I CB -0.283 37.688 38.000 -0.049 0.000 1.058 70 I HN 0.187 nan 8.210 nan 0.000 0.410 71 Q N 1.641 121.395 119.800 -0.077 0.000 2.124 71 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 71 Q C 2.053 177.993 176.000 -0.100 0.000 0.977 71 Q CA 1.808 57.568 55.803 -0.072 0.000 0.850 71 Q CB -0.252 28.453 28.738 -0.054 0.000 0.901 71 Q HN 0.321 nan 8.270 nan 0.000 0.429 72 K N -0.597 119.728 120.400 -0.124 0.000 2.057 72 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 72 K C 1.872 178.329 176.600 -0.238 0.000 1.049 72 K CA 1.522 57.714 56.287 -0.159 0.000 0.931 72 K CB -0.168 32.235 32.500 -0.161 0.000 0.714 72 K HN 0.273 nan 8.250 nan 0.000 0.440 73 V N -0.968 118.764 119.914 -0.303 0.000 2.427 73 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 73 V C 1.784 177.718 176.094 -0.268 0.000 1.051 73 V CA 1.499 63.517 62.300 -0.469 0.000 1.048 73 V CB -0.532 30.989 31.823 -0.503 0.000 0.666 73 V HN 0.216 nan 8.190 nan 0.000 0.456 74 K N 0.330 120.640 120.400 -0.151 0.000 2.147 74 K HA 0.060 4.379 4.320 -0.002 0.000 0.205 74 K C 2.155 178.711 176.600 -0.073 0.000 1.049 74 K CA 1.720 57.960 56.287 -0.078 0.000 0.936 74 K CB -0.318 32.151 32.500 -0.051 0.000 0.722 74 K HN 0.480 nan 8.250 nan 0.000 0.446 75 L N 0.393 121.559 121.223 -0.094 0.000 2.240 75 L HA -0.096 4.243 4.340 -0.002 0.000 0.211 75 L C 2.410 179.230 176.870 -0.082 0.000 1.106 75 L CA 0.698 55.496 54.840 -0.070 0.000 0.793 75 L CB -0.201 41.819 42.059 -0.067 0.000 0.927 75 L HN 0.150 nan 8.230 nan 0.000 0.446 76 E N 1.116 121.223 120.200 -0.156 0.000 2.072 76 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 76 E C 2.142 178.617 176.600 -0.209 0.000 0.985 76 E CA 1.244 57.527 56.400 -0.196 0.000 0.801 76 E CB 0.028 29.516 29.700 -0.353 0.000 0.750 76 E HN 0.211 nan 8.360 nan 0.000 0.452 77 I N 0.780 121.234 120.570 -0.194 0.000 2.286 77 I HA -0.237 3.931 4.170 -0.002 0.000 0.248 77 I C 2.202 178.396 176.117 0.129 0.000 1.115 77 I CA 1.145 62.404 61.300 -0.070 0.000 1.392 77 I CB -0.979 37.042 38.000 0.035 0.000 1.065 77 I HN 0.262 nan 8.210 nan 0.000 0.418 78 L N 0.098 121.356 121.223 0.058 0.000 2.291 78 L HA -0.062 4.277 4.340 -0.002 0.000 0.214 78 L C 0.906 177.830 176.870 0.090 0.000 1.120 78 L CA 0.324 55.206 54.840 0.071 0.000 0.799 78 L CB -0.840 41.238 42.059 0.031 0.000 0.925 78 L HN 0.139 nan 8.230 nan 0.000 0.446 79 T N 0.257 114.870 114.554 0.098 0.000 2.908 79 T HA -0.020 4.329 4.350 -0.002 0.000 0.301 79 T C 1.534 176.317 174.700 0.139 0.000 1.019 79 T CA -0.225 61.940 62.100 0.108 0.000 1.152 79 T CB 1.841 70.777 68.868 0.114 0.000 0.966 79 T HN -0.101 nan 8.240 nan 0.000 0.540 80 V N 2.914 122.881 119.914 0.088 0.000 2.407 80 V HA -0.175 3.943 4.120 -0.002 0.000 0.248 80 V C 2.669 178.805 176.094 0.070 0.000 1.055 80 V CA 1.742 64.083 62.300 0.068 0.000 1.049 80 V CB -0.653 31.195 31.823 0.042 0.000 0.662 80 V HN 0.782 nan 8.190 nan 0.000 0.455 81 Q N 0.029 119.881 119.800 0.086 0.000 2.124 81 Q HA -0.216 4.122 4.340 -0.002 0.000 0.202 81 Q C 1.885 177.951 176.000 0.110 0.000 0.977 81 Q CA 2.079 57.931 55.803 0.082 0.000 0.850 81 Q CB -0.512 28.277 28.738 0.086 0.000 0.901 81 Q HN 0.583 nan 8.270 nan 0.000 0.429 82 F N 1.549 121.508 119.950 0.016 0.000 2.074 82 F HA -0.060 4.465 4.527 -0.002 0.000 0.293 82 F C 1.853 177.649 175.800 -0.006 0.000 1.116 82 F CA 2.103 60.111 58.000 0.015 0.000 1.212 82 F CB -0.465 38.566 39.000 0.052 0.000 0.998 82 F HN 0.199 nan 8.300 nan 0.000 0.471 83 K N -0.365 120.033 120.400 -0.003 0.000 2.360 83 K HA -0.174 4.144 4.320 -0.002 0.000 0.201 83 K C 0.901 177.415 176.600 -0.144 0.000 1.046 83 K CA 1.494 57.712 56.287 -0.116 0.000 0.940 83 K CB -0.344 32.174 32.500 0.030 0.000 0.748 83 K HN 0.116 nan 8.250 nan 0.000 0.465 84 K N 1.764 122.103 120.400 -0.102 0.000 2.570 84 K HA 0.100 4.419 4.320 -0.002 0.000 0.210 84 K C -0.447 176.087 176.600 -0.112 0.000 1.048 84 K CA -0.297 55.941 56.287 -0.082 0.000 1.167 84 K CB 0.566 33.047 32.500 -0.032 0.000 0.892 84 K HN 0.341 nan 8.250 nan 0.000 0.480 85 R N -0.103 120.274 120.500 -0.205 0.000 2.459 85 R HA 0.399 4.737 4.340 -0.002 0.000 0.281 85 R C -2.256 173.932 176.300 -0.187 0.000 1.050 85 R CA -1.692 54.282 56.100 -0.209 0.000 1.055 85 R CB -0.187 29.912 30.300 -0.336 0.000 1.045 85 R HN -0.207 nan 8.270 nan 0.000 0.495 86 P HA 0.103 nan 4.420 nan 0.000 0.267 86 P C -0.927 176.274 177.300 -0.165 0.000 1.205 86 P CA -0.064 62.968 63.100 -0.113 0.000 0.765 86 P CB 0.577 32.229 31.700 -0.081 0.000 0.828 87 R N 2.203 122.643 120.500 -0.099 0.000 2.778 87 R HA 0.405 4.744 4.340 -0.002 0.000 0.277 87 R C -0.359 175.996 176.300 0.092 0.000 0.977 87 R CA -0.595 55.454 56.100 -0.084 0.000 0.950 87 R CB 0.775 31.046 30.300 -0.049 0.000 1.165 87 R HN 0.492 nan 8.270 nan 0.000 0.474 88 W N 0.524 121.862 121.300 0.063 0.000 2.184 88 W HA 0.261 4.920 4.660 -0.002 0.000 0.338 88 W C 0.974 177.594 176.519 0.168 0.000 1.257 88 W CA -0.099 57.314 57.345 0.113 0.000 1.243 88 W CB 0.750 30.311 29.460 0.167 0.000 1.122 88 W HN 0.303 nan 8.180 nan 0.000 0.585 89 T N 1.939 116.739 114.554 0.410 0.000 2.950 89 T HA 0.352 4.700 4.350 -0.002 0.000 0.288 89 T C -1.702 173.192 174.700 0.323 0.000 1.035 89 T CA -2.248 60.038 62.100 0.311 0.000 1.028 89 T CB 1.682 70.699 68.868 0.249 0.000 1.109 89 T HN -0.028 nan 8.240 nan 0.000 0.514 90 P HA -0.048 nan 4.420 nan 0.000 0.218 90 P C 0.660 177.976 177.300 0.028 0.000 1.148 90 P CA 1.304 64.480 63.100 0.127 0.000 0.822 90 P CB 0.048 31.794 31.700 0.077 0.000 0.784 91 H N -1.456 117.658 119.070 0.073 0.000 2.428 91 H HA -0.067 4.487 4.556 -0.002 0.000 0.296 91 H C 1.703 177.014 175.328 -0.029 0.000 1.062 91 H CA 1.259 57.317 56.048 0.018 0.000 1.350 91 H CB -0.556 29.218 29.762 0.019 0.000 1.403 91 H HN 0.114 nan 8.280 nan 0.000 0.533 92 D N -0.125 120.321 120.400 0.076 0.000 2.117 92 D HA -0.163 4.476 4.640 -0.002 0.000 0.197 92 D C 1.602 177.708 176.300 -0.324 0.000 0.987 92 D CA 1.196 55.105 54.000 -0.152 0.000 0.829 92 D CB -0.268 40.377 40.800 -0.258 0.000 0.961 92 D HN 0.414 nan 8.370 nan 0.000 0.460 93 Y N 1.020 121.165 120.300 -0.258 0.000 2.242 93 Y HA -0.043 4.506 4.550 -0.002 0.000 0.291 93 Y C 2.458 178.169 175.900 -0.316 0.000 1.137 93 Y CA 0.473 58.385 58.100 -0.312 0.000 1.181 93 Y CB -0.236 38.077 38.460 -0.245 0.000 0.989 93 Y HN -0.047 nan 8.280 nan 0.000 0.527 94 I N -0.189 120.318 120.570 -0.104 0.000 2.264 94 I HA -0.341 3.828 4.170 -0.002 0.000 0.248 94 I C 1.659 177.681 176.117 -0.158 0.000 1.111 94 I CA 1.546 62.755 61.300 -0.152 0.000 1.382 94 I CB -0.373 37.539 38.000 -0.147 0.000 1.060 94 I HN 0.250 nan 8.210 nan 0.000 0.418 95 N N 0.666 119.282 118.700 -0.140 0.000 2.148 95 N HA -0.042 4.697 4.740 -0.002 0.000 0.186 95 N C 1.906 177.311 175.510 -0.175 0.000 1.031 95 N CA 1.187 54.158 53.050 -0.132 0.000 0.848 95 N CB -0.201 38.227 38.487 -0.099 0.000 1.005 95 N HN 0.162 nan 8.380 nan 0.000 0.427 96 M N 0.088 119.543 119.600 -0.241 0.000 2.144 96 M HA -0.152 4.327 4.480 -0.002 0.000 0.260 96 M C 1.494 177.664 176.300 -0.216 0.000 1.067 96 M CA 1.649 56.814 55.300 -0.226 0.000 1.095 96 M CB -0.803 31.591 32.600 -0.344 0.000 1.365 96 M HN 0.322 nan 8.290 nan 0.000 0.406 97 T N -2.726 111.595 114.554 -0.389 0.000 3.148 97 T HA 0.040 4.389 4.350 -0.002 0.000 0.253 97 T C 1.483 176.009 174.700 -0.291 0.000 1.134 97 T CA 0.271 62.065 62.100 -0.510 0.000 1.051 97 T CB -0.150 68.316 68.868 -0.669 0.000 0.959 97 T HN 0.168 nan 8.240 nan 0.000 0.525 98 R N 1.947 122.327 120.500 -0.199 0.000 2.092 98 R HA 0.047 4.385 4.340 -0.002 0.000 0.231 98 R C 0.651 176.880 176.300 -0.119 0.000 1.119 98 R CA 1.082 57.097 56.100 -0.142 0.000 0.970 98 R CB -0.414 29.821 30.300 -0.107 0.000 0.864 98 R HN 0.365 nan 8.270 nan 0.000 0.440 99 D N -0.414 119.925 120.400 -0.102 0.000 2.493 99 D HA 0.079 4.718 4.640 -0.002 0.000 0.235 99 D C 0.393 176.655 176.300 -0.062 0.000 1.117 99 D CA -0.224 53.733 54.000 -0.072 0.000 0.930 99 D CB 0.267 41.039 40.800 -0.046 0.000 1.010 99 D HN 0.143 nan 8.370 nan 0.000 0.514 100 c N 2.566 121.102 118.600 -0.106 0.000 2.398 100 c HA -0.170 4.399 4.570 -0.002 0.000 0.276 100 c C 2.744 176.790 174.090 -0.072 0.000 1.222 100 c CA 1.268 57.522 56.329 -0.126 0.000 1.746 100 c CB -0.943 41.432 42.510 -0.225 0.000 2.039 100 c HN 0.789 nan 8.230 nan 0.000 0.470 101 A N -0.419 122.359 122.820 -0.070 0.000 1.948 101 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 101 A C 2.322 179.897 177.584 -0.016 0.000 1.177 101 A CA 2.428 54.438 52.037 -0.045 0.000 0.636 101 A CB -0.916 18.062 19.000 -0.036 0.000 0.815 101 A HN 0.568 nan 8.150 nan 0.000 0.449 102 S N -1.858 113.839 115.700 -0.004 0.000 2.371 102 S HA -0.106 4.362 4.470 -0.002 0.000 0.224 102 S C 1.751 176.371 174.600 0.035 0.000 1.029 102 S CA 1.323 59.529 58.200 0.010 0.000 0.978 102 S CB -0.506 62.696 63.200 0.004 0.000 0.833 102 S HN 0.563 nan 8.310 nan 0.000 0.466 103 F N 2.275 122.158 119.950 -0.112 0.000 2.075 103 F HA -0.007 4.519 4.527 -0.002 0.000 0.297 103 F C 1.867 177.642 175.800 -0.042 0.000 1.113 103 F CA 1.579 59.510 58.000 -0.115 0.000 1.218 103 F CB -0.594 38.292 39.000 -0.190 0.000 0.984 103 F HN 0.215 nan 8.300 nan 0.000 0.472 104 I N 0.071 120.579 120.570 -0.104 0.000 2.163 104 I HA -0.337 3.831 4.170 -0.002 0.000 0.243 104 I C 2.736 178.849 176.117 -0.007 0.000 1.085 104 I CA 1.805 63.051 61.300 -0.090 0.000 1.347 104 I CB -0.544 37.430 38.000 -0.044 0.000 1.044 104 I HN 0.133 nan 8.210 nan 0.000 0.408 105 R N 0.410 120.911 120.500 0.002 0.000 2.066 105 R HA -0.144 4.195 4.340 -0.002 0.000 0.232 105 R C 2.299 178.611 176.300 0.020 0.000 1.131 105 R CA 2.043 58.168 56.100 0.041 0.000 0.955 105 R CB -0.259 30.061 30.300 0.035 0.000 0.851 105 R HN 0.248 nan 8.270 nan 0.000 0.432 106 T N 0.903 115.444 114.554 -0.022 0.000 2.708 106 T HA -0.054 4.295 4.350 -0.002 0.000 0.266 106 T C 1.718 176.401 174.700 -0.029 0.000 1.037 106 T CA 1.016 63.106 62.100 -0.016 0.000 1.146 106 T CB -0.084 68.773 68.868 -0.019 0.000 0.865 106 T HN 0.223 nan 8.240 nan 0.000 0.435 107 R N 0.962 121.385 120.500 -0.129 0.000 2.299 107 R HA 0.129 4.467 4.340 -0.002 0.000 0.197 107 R C 0.325 176.603 176.300 -0.037 0.000 0.971 107 R CA 0.263 56.310 56.100 -0.089 0.000 1.030 107 R CB -0.121 30.026 30.300 -0.255 0.000 0.932 107 R HN 0.489 nan 8.270 nan 0.000 0.477 108 K N -0.054 120.346 120.400 0.001 0.000 3.181 108 K HA -0.200 4.119 4.320 -0.002 0.000 0.269 108 K C -1.003 175.581 176.600 -0.028 0.000 1.097 108 K CA 0.407 56.688 56.287 -0.010 0.000 0.783 108 K CB -1.927 30.538 32.500 -0.059 0.000 1.267 108 K HN 0.181 nan 8.250 nan 0.000 0.484 109 Y N 0.367 120.630 120.300 -0.062 0.000 2.346 109 Y HA 0.241 4.790 4.550 -0.002 0.000 0.330 109 Y C 1.423 177.357 175.900 0.056 0.000 1.178 109 Y CA -0.639 57.446 58.100 -0.026 0.000 1.331 109 Y CB 0.675 39.125 38.460 -0.016 0.000 1.253 109 Y HN 0.101 nan 8.280 nan 0.000 0.529 110 I N 4.551 125.247 120.570 0.210 0.000 2.337 110 I HA 0.045 4.213 4.170 -0.002 0.000 0.291 110 I C 0.452 176.772 176.117 0.338 0.000 1.046 110 I CA -0.214 61.198 61.300 0.185 0.000 1.324 110 I CB 0.642 38.690 38.000 0.079 0.000 1.409 110 I HN 0.517 nan 8.210 nan 0.000 0.494 111 V N 1.627 121.714 119.914 0.289 0.000 3.214 111 V HA 0.415 4.534 4.120 -0.002 0.000 0.330 111 V C 0.189 176.406 176.094 0.204 0.000 1.403 111 V CA -0.076 62.423 62.300 0.333 0.000 1.143 111 V CB -0.828 31.175 31.823 0.299 0.000 1.098 111 V HN 0.723 nan 8.190 nan 0.000 0.463 112 E N 1.050 121.335 120.200 0.141 0.000 2.308 112 E HA 0.497 4.845 4.350 -0.002 0.000 0.275 112 E C -2.994 173.638 176.600 0.053 0.000 0.890 112 E CA -2.109 54.345 56.400 0.091 0.000 0.754 112 E CB 2.582 32.334 29.700 0.087 0.000 1.207 112 E HN 0.149 nan 8.360 nan 0.000 0.426 113 P HA -0.001 nan 4.420 nan 0.000 0.267 113 P C 0.168 177.477 177.300 0.016 0.000 1.200 113 P CA 0.187 63.296 63.100 0.015 0.000 0.772 113 P CB 0.670 32.380 31.700 0.017 0.000 0.855 114 L N 0.448 121.674 121.223 0.005 0.000 2.307 114 L HA 0.110 4.448 4.340 -0.002 0.000 0.211 114 L C 1.117 177.987 176.870 0.001 0.000 1.099 114 L CA 0.910 55.749 54.840 -0.000 0.000 0.816 114 L CB -0.359 41.690 42.059 -0.016 0.000 0.952 114 L HN 0.509 nan 8.230 nan 0.000 0.455 115 T N -5.295 109.261 114.554 0.005 0.000 2.868 115 T HA 0.286 4.634 4.350 -0.002 0.000 0.306 115 T C 0.281 174.992 174.700 0.019 0.000 1.224 115 T CA -0.878 61.226 62.100 0.007 0.000 1.012 115 T CB 2.187 71.054 68.868 -0.002 0.000 1.221 115 T HN -0.123 nan 8.240 nan 0.000 0.499 116 K N 0.374 120.786 120.400 0.020 0.000 2.148 116 K HA -0.071 4.248 4.320 -0.002 0.000 0.204 116 K C 2.038 178.663 176.600 0.042 0.000 1.050 116 K CA 1.284 57.589 56.287 0.030 0.000 0.942 116 K CB -0.048 32.468 32.500 0.026 0.000 0.724 116 K HN 0.780 nan 8.250 nan 0.000 0.446 117 E N 1.550 121.769 120.200 0.032 0.000 2.058 117 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 117 E C 1.671 178.315 176.600 0.073 0.000 0.997 117 E CA 1.505 57.928 56.400 0.038 0.000 0.801 117 E CB 0.153 29.854 29.700 0.002 0.000 0.746 117 E HN 0.316 nan 8.360 nan 0.000 0.450 118 E N -0.305 119.929 120.200 0.057 0.000 2.106 118 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 118 E C 2.181 178.843 176.600 0.104 0.000 0.984 118 E CA 1.038 57.488 56.400 0.084 0.000 0.806 118 E CB 0.121 29.846 29.700 0.041 0.000 0.750 118 E HN 0.131 nan 8.360 nan 0.000 0.458 119 V N 0.847 120.804 119.914 0.072 0.000 2.407 119 V HA -0.183 3.935 4.120 -0.002 0.000 0.248 119 V C 2.180 178.328 176.094 0.090 0.000 1.055 119 V CA 1.948 64.286 62.300 0.064 0.000 1.049 119 V CB -0.631 31.221 31.823 0.048 0.000 0.662 119 V HN 0.413 nan 8.190 nan 0.000 0.455 120 G N -2.436 106.432 108.800 0.115 0.000 2.920 120 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.208 120 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.208 120 G C 0.292 175.315 174.900 0.206 0.000 1.159 120 G CA 0.012 45.191 45.100 0.132 0.000 0.784 120 G HN 0.461 nan 8.290 nan 0.000 0.535 121 F N 1.236 121.220 119.950 0.057 0.000 2.710 121 F HA 0.406 4.932 4.527 -0.002 0.000 0.345 121 F C -2.531 173.326 175.800 0.095 0.000 1.362 121 F CA -2.420 55.627 58.000 0.079 0.000 1.175 121 F CB 2.028 41.063 39.000 0.059 0.000 1.561 121 F HN -0.135 nan 8.300 nan 0.000 0.593 122 P HA 0.259 nan 4.420 nan 0.000 0.271 122 P C -0.504 176.874 177.300 0.130 0.000 1.216 122 P CA 0.294 63.458 63.100 0.106 0.000 0.776 122 P CB 1.115 32.942 31.700 0.211 0.000 0.881 123 I N 1.445 122.073 120.570 0.097 0.000 2.603 123 I HA 0.647 4.815 4.170 -0.002 0.000 0.300 123 I C 0.018 176.029 176.117 -0.176 0.000 1.017 123 I CA -0.986 60.321 61.300 0.011 0.000 1.098 123 I CB 2.111 40.075 38.000 -0.060 0.000 1.279 123 I HN 0.283 nan 8.210 nan 0.000 0.437 124 A N 5.153 127.753 122.820 -0.367 0.000 2.355 124 A HA 0.821 5.139 4.320 -0.002 0.000 0.324 124 A C -1.662 175.516 177.584 -0.676 0.000 1.117 124 A CA -0.315 51.353 52.037 -0.615 0.000 0.785 124 A CB 0.872 19.072 19.000 -1.333 0.000 1.254 124 A HN 0.597 nan 8.150 nan 0.000 0.453 125 Y N 0.180 120.207 120.300 -0.455 0.000 2.462 125 Y HA 0.590 5.138 4.550 -0.002 0.000 0.346 125 Y C 0.502 176.262 175.900 -0.233 0.000 0.976 125 Y CA -0.346 57.573 58.100 -0.302 0.000 1.044 125 Y CB 2.613 40.941 38.460 -0.220 0.000 1.230 125 Y HN 0.589 nan 8.280 nan 0.000 0.455 126 S N 4.294 119.984 115.700 -0.017 0.000 2.566 126 S HA 0.639 5.107 4.470 -0.002 0.000 0.324 126 S C -1.166 173.431 174.600 -0.004 0.000 1.081 126 S CA -0.488 57.693 58.200 -0.031 0.000 1.105 126 S CB -0.253 62.926 63.200 -0.035 0.000 0.981 126 S HN 0.542 nan 8.310 nan 0.000 0.464 127 I N 5.101 125.682 120.570 0.018 0.000 2.354 127 I HA 0.383 4.551 4.170 -0.002 0.000 0.286 127 I C -0.604 175.569 176.117 0.094 0.000 1.007 127 I CA -0.984 60.336 61.300 0.033 0.000 1.167 127 I CB 1.777 39.788 38.000 0.019 0.000 1.320 127 I HN 0.247 nan 8.210 nan 0.000 0.458 128 V N 7.528 127.509 119.914 0.112 0.000 2.364 128 V HA 0.427 4.545 4.120 -0.002 0.000 0.272 128 V C 0.228 176.456 176.094 0.225 0.000 1.036 128 V CA -0.384 62.021 62.300 0.176 0.000 0.880 128 V CB 1.380 33.263 31.823 0.100 0.000 0.991 128 V HN 0.592 nan 8.190 nan 0.000 0.460 129 V N 2.760 122.849 119.914 0.292 0.000 3.160 129 V HA 0.722 4.841 4.120 -0.002 0.000 0.310 129 V C 0.105 176.433 176.094 0.389 0.000 1.181 129 V CA -0.364 62.131 62.300 0.324 0.000 1.047 129 V CB 2.338 34.353 31.823 0.321 0.000 1.068 129 V HN 0.894 nan 8.190 nan 0.000 0.441 130 H N -0.275 118.861 119.070 0.110 0.000 3.943 130 H HA 0.342 4.896 4.556 -0.002 0.000 0.265 130 H C 0.089 174.972 175.328 -0.741 0.000 1.133 130 H CA 0.791 56.761 56.048 -0.130 0.000 1.188 130 H CB 0.175 29.878 29.762 -0.098 0.000 1.486 130 H HN 1.144 nan 8.280 nan 0.000 0.795 131 H N -0.014 118.152 119.070 -1.507 0.000 2.863 131 H HA 0.323 4.878 4.556 -0.002 0.000 0.274 131 H C -0.884 174.033 175.328 -0.685 0.000 1.457 131 H CA -0.414 54.729 56.048 -1.509 0.000 1.151 131 H CB 0.475 29.730 29.762 -0.845 0.000 1.844 131 H HN -0.016 nan 8.280 nan 0.000 0.562 132 K N 0.478 120.553 120.400 -0.542 0.000 4.361 132 K HA -0.172 4.147 4.320 -0.002 0.000 0.294 132 K C 0.671 177.287 176.600 0.026 0.000 0.970 132 K CA 0.686 56.789 56.287 -0.306 0.000 0.913 132 K CB -1.047 31.115 32.500 -0.563 0.000 1.583 132 K HN 0.493 nan 8.250 nan 0.000 0.438 133 I N 1.175 121.871 120.570 0.210 0.000 2.361 133 I HA -0.227 3.942 4.170 -0.002 0.000 0.251 133 I C 2.237 178.231 176.117 -0.205 0.000 1.133 133 I CA 1.818 63.136 61.300 0.029 0.000 1.413 133 I CB -0.067 37.828 38.000 -0.175 0.000 1.073 133 I HN 0.541 nan 8.210 nan 0.000 0.424 134 E N -0.215 119.970 120.200 -0.025 0.000 2.106 134 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 134 E C 2.263 178.922 176.600 0.098 0.000 0.984 134 E CA 1.253 57.736 56.400 0.137 0.000 0.806 134 E CB -0.111 29.751 29.700 0.271 0.000 0.750 134 E HN 0.503 nan 8.360 nan 0.000 0.458 135 M N 0.157 119.783 119.600 0.044 0.000 2.229 135 M HA -0.125 4.354 4.480 -0.002 0.000 0.264 135 M C 2.237 178.580 176.300 0.072 0.000 1.063 135 M CA 0.577 55.911 55.300 0.057 0.000 1.114 135 M CB -0.002 32.608 32.600 0.017 0.000 1.387 135 M HN 0.194 nan 8.290 nan 0.000 0.420 136 L N 0.528 121.774 121.223 0.038 0.000 2.093 136 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 136 L C 1.770 178.653 176.870 0.023 0.000 1.085 136 L CA 2.020 56.877 54.840 0.029 0.000 0.755 136 L CB -0.707 41.366 42.059 0.023 0.000 0.904 136 L HN 0.202 nan 8.230 nan 0.000 0.435 137 D N -0.827 119.592 120.400 0.031 0.000 2.097 137 D HA -0.184 4.455 4.640 -0.002 0.000 0.197 137 D C 2.147 178.538 176.300 0.152 0.000 0.984 137 D CA 1.106 55.207 54.000 0.168 0.000 0.826 137 D CB 0.051 41.033 40.800 0.303 0.000 0.973 137 D HN 0.115 nan 8.370 nan 0.000 0.460 138 R N -0.072 120.515 120.500 0.145 0.000 2.081 138 R HA -0.096 4.242 4.340 -0.002 0.000 0.235 138 R C 2.312 178.672 176.300 0.100 0.000 1.131 138 R CA 0.582 56.769 56.100 0.145 0.000 0.960 138 R CB -1.261 29.165 30.300 0.209 0.000 0.856 138 R HN 0.327 nan 8.270 nan 0.000 0.436 139 L N 0.954 122.226 121.223 0.080 0.000 1.994 139 L HA -0.129 4.209 4.340 -0.002 0.000 0.208 139 L C 2.213 178.950 176.870 -0.222 0.000 1.071 139 L CA 1.525 56.291 54.840 -0.125 0.000 0.745 139 L CB -0.937 41.102 42.059 -0.033 0.000 0.892 139 L HN 0.099 nan 8.230 nan 0.000 0.431 140 L N 0.031 121.171 121.223 -0.138 0.000 2.012 140 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 140 L C 2.815 179.534 176.870 -0.252 0.000 1.073 140 L CA 2.215 56.941 54.840 -0.189 0.000 0.748 140 L CB -0.761 41.245 42.059 -0.088 0.000 0.891 140 L HN 0.424 nan 8.230 nan 0.000 0.431 141 R N -0.628 119.667 120.500 -0.341 0.000 2.091 141 R HA -0.178 4.161 4.340 -0.002 0.000 0.238 141 R C 2.093 178.118 176.300 -0.459 0.000 1.136 141 R CA 1.450 57.065 56.100 -0.809 0.000 0.959 141 R CB -0.417 29.269 30.300 -1.023 0.000 0.856 141 R HN 0.515 nan 8.270 nan 0.000 0.437 142 A N 1.178 123.783 122.820 -0.358 0.000 2.015 142 A HA -0.086 4.233 4.320 -0.002 0.000 0.219 142 A C 1.994 179.389 177.584 -0.315 0.000 1.163 142 A CA 1.472 53.297 52.037 -0.352 0.000 0.646 142 A CB -0.421 18.221 19.000 -0.598 0.000 0.806 142 A HN 0.624 nan 8.150 nan 0.000 0.448 143 I N -5.850 114.542 120.570 -0.296 0.000 4.139 143 I HA 0.327 4.495 4.170 -0.002 0.000 0.335 143 I C 0.619 176.664 176.117 -0.120 0.000 1.327 143 I CA -0.644 60.534 61.300 -0.204 0.000 1.112 143 I CB -0.035 37.785 38.000 -0.301 0.000 1.058 143 I HN 0.121 nan 8.210 nan 0.000 0.396 144 Y N 3.688 123.782 120.300 -0.343 0.000 2.442 144 Y HA 0.509 5.057 4.550 -0.003 0.000 0.330 144 Y C -0.174 175.661 175.900 -0.108 0.000 1.129 144 Y CA 0.337 58.201 58.100 -0.392 0.000 1.365 144 Y CB 0.525 38.691 38.460 -0.489 0.000 1.233 144 Y HN 0.086 nan 8.280 nan 0.000 0.529 145 M N 8.412 127.460 119.600 -0.919 0.000 2.421 145 M HA 0.195 4.674 4.480 -0.002 0.000 0.287 145 M C -1.977 173.838 176.300 -0.808 0.000 1.183 145 M CA -2.385 52.568 55.300 -0.578 0.000 0.916 145 M CB 2.201 34.690 32.600 -0.186 0.000 1.701 145 M HN 0.355 nan 8.290 nan 0.000 0.470 146 P HA -0.190 nan 4.420 nan 0.000 0.218 146 P C 0.877 178.065 177.300 -0.186 0.000 1.148 146 P CA 1.600 64.599 63.100 -0.169 0.000 0.822 146 P CB 0.084 31.813 31.700 0.049 0.000 0.784 147 Q N 0.115 119.799 119.800 -0.193 0.000 2.389 147 Q HA 0.018 4.356 4.340 -0.002 0.000 0.204 147 Q C 0.514 176.252 176.000 -0.436 0.000 0.944 147 Q CA 0.532 56.205 55.803 -0.218 0.000 0.908 147 Q CB -0.897 27.792 28.738 -0.082 0.000 1.002 147 Q HN 0.380 nan 8.270 nan 0.000 0.493 148 N N -0.381 118.071 118.700 -0.414 0.000 2.366 148 N HA 0.444 5.182 4.740 -0.002 0.000 0.277 148 N C -1.162 173.800 175.510 -0.913 0.000 1.275 148 N CA -0.430 52.313 53.050 -0.511 0.000 0.964 148 N CB 0.475 38.784 38.487 -0.296 0.000 1.167 148 N HN -0.058 nan 8.380 nan 0.000 0.568 149 F N 0.167 119.869 119.950 -0.413 0.000 2.556 149 F HA 0.408 4.934 4.527 -0.002 0.000 0.314 149 F C -1.156 174.291 175.800 -0.588 0.000 1.106 149 F CA -0.627 57.214 58.000 -0.264 0.000 0.911 149 F CB 1.175 40.058 39.000 -0.196 0.000 1.190 149 F HN 0.288 nan 8.300 nan 0.000 0.448 150 Y N 1.591 121.979 120.300 0.148 0.000 2.329 150 Y HA 0.470 5.019 4.550 -0.002 0.000 0.328 150 Y C -0.511 175.133 175.900 -0.426 0.000 0.992 150 Y CA -1.009 57.066 58.100 -0.042 0.000 1.151 150 Y CB 1.871 40.323 38.460 -0.014 0.000 1.150 150 Y HN 0.704 nan 8.280 nan 0.000 0.450 151 c N 6.490 124.848 118.600 -0.403 0.000 2.298 151 c HA 0.740 5.309 4.570 -0.002 0.000 0.323 151 c C -0.342 173.571 174.090 -0.294 0.000 1.284 151 c CA -0.674 55.185 56.329 -0.783 0.000 1.577 151 c CB -1.258 40.951 42.510 -0.501 0.000 2.249 151 c HN 0.803 nan 8.230 nan 0.000 0.497 152 I N 6.881 127.301 120.570 -0.250 0.000 2.339 152 I HA 0.288 4.457 4.170 -0.002 0.000 0.290 152 I C 0.024 176.159 176.117 0.029 0.000 0.994 152 I CA -0.227 61.040 61.300 -0.054 0.000 1.191 152 I CB 0.860 38.829 38.000 -0.051 0.000 1.343 152 I HN 0.680 nan 8.210 nan 0.000 0.458 153 H N 7.198 126.279 119.070 0.018 0.000 2.597 153 H HA 0.383 4.938 4.556 -0.002 0.000 0.303 153 H C -1.358 174.032 175.328 0.104 0.000 1.057 153 H CA -0.443 55.640 56.048 0.058 0.000 1.261 153 H CB 1.275 31.072 29.762 0.057 0.000 1.397 153 H HN 0.274 nan 8.280 nan 0.000 0.461 154 V N 6.156 125.999 119.914 -0.118 0.000 2.407 154 V HA -0.002 4.117 4.120 -0.002 0.000 0.278 154 V C 0.841 176.917 176.094 -0.030 0.000 1.037 154 V CA -0.776 61.565 62.300 0.069 0.000 0.900 154 V CB 1.355 33.227 31.823 0.081 0.000 0.983 154 V HN 0.775 nan 8.190 nan 0.000 0.459 155 D N 3.582 124.087 120.400 0.175 0.000 2.488 155 D HA -0.006 4.632 4.640 -0.002 0.000 0.238 155 D C 1.206 177.558 176.300 0.087 0.000 1.138 155 D CA 0.048 54.144 54.000 0.159 0.000 0.873 155 D CB 0.796 41.696 40.800 0.166 0.000 1.183 155 D HN 0.475 nan 8.370 nan 0.000 0.458 156 R N 2.442 122.979 120.500 0.062 0.000 2.200 156 R HA -0.103 4.235 4.340 -0.002 0.000 0.234 156 R C 1.381 177.715 176.300 0.057 0.000 1.127 156 R CA 1.134 57.262 56.100 0.047 0.000 0.989 156 R CB 0.223 30.552 30.300 0.047 0.000 0.869 156 R HN 0.376 nan 8.270 nan 0.000 0.459 157 K N -0.328 120.108 120.400 0.059 0.000 2.417 157 K HA 0.166 4.485 4.320 -0.002 0.000 0.196 157 K C 0.012 176.647 176.600 0.059 0.000 1.023 157 K CA -0.086 56.229 56.287 0.047 0.000 1.122 157 K CB 0.866 33.380 32.500 0.024 0.000 0.850 157 K HN 0.095 nan 8.250 nan 0.000 0.521 158 A N 1.961 124.837 122.820 0.093 0.000 2.407 158 A HA 0.071 4.389 4.320 -0.002 0.000 0.248 158 A C 0.157 177.815 177.584 0.124 0.000 1.082 158 A CA -0.404 51.700 52.037 0.112 0.000 0.785 158 A CB 0.313 19.451 19.000 0.231 0.000 1.020 158 A HN 0.129 nan 8.150 nan 0.000 0.489 159 E N 1.251 121.522 120.200 0.117 0.000 2.502 159 E HA -0.058 4.290 4.350 -0.002 0.000 0.261 159 E C 0.735 177.420 176.600 0.141 0.000 0.974 159 E CA 0.283 56.756 56.400 0.122 0.000 0.936 159 E CB 0.407 30.183 29.700 0.127 0.000 0.926 159 E HN 0.779 nan 8.360 nan 0.000 0.459 160 E N 1.178 121.434 120.200 0.092 0.000 2.171 160 E HA -0.215 4.134 4.350 -0.002 0.000 0.197 160 E C 1.821 178.439 176.600 0.030 0.000 0.997 160 E CA 1.710 58.146 56.400 0.060 0.000 0.810 160 E CB 0.125 29.852 29.700 0.045 0.000 0.738 160 E HN 0.551 nan 8.360 nan 0.000 0.467 161 S N -0.124 115.595 115.700 0.032 0.000 2.406 161 S HA -0.141 4.328 4.470 -0.002 0.000 0.228 161 S C 1.850 176.423 174.600 -0.046 0.000 1.020 161 S CA 0.441 58.589 58.200 -0.086 0.000 0.965 161 S CB -0.397 62.722 63.200 -0.135 0.000 0.798 161 S HN 0.325 nan 8.310 nan 0.000 0.488 162 F N 2.481 122.394 119.950 -0.062 0.000 2.102 162 F HA 0.048 4.574 4.527 -0.003 0.000 0.298 162 F C 1.968 177.729 175.800 -0.066 0.000 1.105 162 F CA 1.221 59.189 58.000 -0.054 0.000 1.239 162 F CB -0.675 38.320 39.000 -0.008 0.000 0.991 162 F HN 0.265 nan 8.300 nan 0.000 0.474 163 L N 0.999 122.209 121.223 -0.022 0.000 2.042 163 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 163 L C 2.439 179.196 176.870 -0.188 0.000 1.076 163 L CA 2.191 56.961 54.840 -0.117 0.000 0.749 163 L CB -1.499 40.564 42.059 0.007 0.000 0.893 163 L HN 0.190 nan 8.230 nan 0.000 0.432 164 A N -0.427 122.303 122.820 -0.150 0.000 1.883 164 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 164 A C 2.479 179.933 177.584 -0.216 0.000 1.186 164 A CA 2.131 54.073 52.037 -0.159 0.000 0.624 164 A CB -1.291 17.620 19.000 -0.148 0.000 0.822 164 A HN 0.617 nan 8.150 nan 0.000 0.444 165 A N -0.581 122.076 122.820 -0.272 0.000 1.883 165 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 165 A C 2.247 179.618 177.584 -0.356 0.000 1.186 165 A CA 1.949 53.809 52.037 -0.296 0.000 0.624 165 A CB -1.073 17.744 19.000 -0.306 0.000 0.822 165 A HN 0.450 nan 8.150 nan 0.000 0.444 166 V N 0.025 119.655 119.914 -0.474 0.000 2.343 166 V HA -0.334 3.785 4.120 -0.002 0.000 0.247 166 V C 2.630 178.579 176.094 -0.241 0.000 1.051 166 V CA 2.290 64.345 62.300 -0.408 0.000 1.036 166 V CB -0.976 30.562 31.823 -0.475 0.000 0.654 166 V HN 0.643 nan 8.190 nan 0.000 0.451 167 Q N -0.091 119.588 119.800 -0.202 0.000 2.170 167 Q HA -0.123 4.215 4.340 -0.002 0.000 0.203 167 Q C 2.378 178.290 176.000 -0.148 0.000 0.976 167 Q CA 1.533 57.258 55.803 -0.129 0.000 0.858 167 Q CB -0.475 28.202 28.738 -0.102 0.000 0.907 167 Q HN 0.743 nan 8.270 nan 0.000 0.433 168 G N 1.202 109.880 108.800 -0.202 0.000 2.414 168 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.215 168 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.215 168 G C 1.419 176.129 174.900 -0.316 0.000 1.188 168 G CA 0.549 45.500 45.100 -0.248 0.000 0.783 168 G HN 0.214 nan 8.290 nan 0.000 0.537 169 I N 1.500 121.874 120.570 -0.327 0.000 2.163 169 I HA -0.227 3.942 4.170 -0.002 0.000 0.243 169 I C 3.307 179.372 176.117 -0.087 0.000 1.085 169 I CA 1.094 62.212 61.300 -0.303 0.000 1.347 169 I CB -0.265 37.641 38.000 -0.155 0.000 1.044 169 I HN 0.257 nan 8.210 nan 0.000 0.408 170 A N 0.823 123.613 122.820 -0.050 0.000 1.933 170 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 170 A C 2.471 180.081 177.584 0.043 0.000 1.175 170 A CA 2.080 54.154 52.037 0.062 0.000 0.628 170 A CB -0.849 18.178 19.000 0.045 0.000 0.814 170 A HN 0.547 nan 8.150 nan 0.000 0.444 171 S N -1.101 114.560 115.700 -0.065 0.000 2.442 171 S HA -0.180 4.289 4.470 -0.002 0.000 0.236 171 S C 1.620 176.114 174.600 -0.176 0.000 1.007 171 S CA 1.363 59.510 58.200 -0.088 0.000 0.965 171 S CB -1.257 61.873 63.200 -0.117 0.000 0.773 171 S HN 0.547 nan 8.310 nan 0.000 0.504 172 c N 0.686 119.084 118.600 -0.336 0.000 2.522 172 c HA 0.430 4.998 4.570 -0.002 0.000 0.271 172 c C -0.039 173.468 174.090 -0.972 0.000 1.425 172 c CA -0.548 55.376 56.329 -0.675 0.000 1.751 172 c CB -1.845 40.116 42.510 -0.915 0.000 1.775 172 c HN 0.559 nan 8.230 nan 0.000 0.557 173 F N 0.267 120.163 119.950 -0.090 0.000 2.562 173 F HA 0.295 4.821 4.527 -0.003 0.000 0.319 173 F C 0.578 176.436 175.800 0.097 0.000 1.154 173 F CA -0.855 57.132 58.000 -0.020 0.000 0.931 173 F CB 0.645 39.575 39.000 -0.117 0.000 1.198 173 F HN -0.157 nan 8.300 nan 0.000 0.444 174 D N 0.950 121.510 120.400 0.267 0.000 2.178 174 D HA -0.152 4.487 4.640 -0.002 0.000 0.201 174 D C 1.515 178.021 176.300 0.343 0.000 0.980 174 D CA 1.380 55.525 54.000 0.241 0.000 0.842 174 D CB -0.003 40.908 40.800 0.185 0.000 0.948 174 D HN 0.523 nan 8.370 nan 0.000 0.472 175 N N 0.333 119.284 118.700 0.419 0.000 2.314 175 N HA -0.029 4.709 4.740 -0.002 0.000 0.200 175 N C -0.328 175.547 175.510 0.607 0.000 1.135 175 N CA 0.031 53.376 53.050 0.491 0.000 0.835 175 N CB 0.518 39.166 38.487 0.267 0.000 0.989 175 N HN -0.072 nan 8.380 nan 0.000 0.478 176 V N 1.689 121.925 119.914 0.536 0.000 2.487 176 V HA 0.625 4.743 4.120 -0.002 0.000 0.298 176 V C -0.812 175.517 176.094 0.391 0.000 1.028 176 V CA -0.898 61.637 62.300 0.391 0.000 0.860 176 V CB 0.851 32.815 31.823 0.236 0.000 0.991 176 V HN 0.265 nan 8.190 nan 0.000 0.427 177 F N 2.718 122.773 119.950 0.176 0.000 2.686 177 F HA 0.864 5.389 4.527 -0.002 0.000 0.311 177 F C -1.050 174.801 175.800 0.085 0.000 1.128 177 F CA -1.350 56.717 58.000 0.112 0.000 0.946 177 F CB 1.378 40.445 39.000 0.112 0.000 1.336 177 F HN 0.163 nan 8.300 nan 0.000 0.457 178 V N 2.542 122.586 119.914 0.217 0.000 2.509 178 V HA 0.634 4.753 4.120 -0.002 0.000 0.284 178 V C 0.757 177.003 176.094 0.253 0.000 1.047 178 V CA -0.427 61.935 62.300 0.102 0.000 0.952 178 V CB 0.901 32.755 31.823 0.052 0.000 0.988 178 V HN 1.141 nan 8.190 nan 0.000 0.469 179 A N 3.821 126.738 122.820 0.160 0.000 2.586 179 A HA 0.160 4.478 4.320 -0.002 0.000 0.231 179 A C 1.565 179.270 177.584 0.202 0.000 1.055 179 A CA 0.604 52.792 52.037 0.252 0.000 0.756 179 A CB 0.080 19.206 19.000 0.209 0.000 0.988 179 A HN 1.319 nan 8.150 nan 0.000 0.509 180 S N 0.633 116.460 115.700 0.212 0.000 2.515 180 S HA -0.008 4.461 4.470 -0.002 0.000 0.231 180 S C 0.619 175.279 174.600 0.100 0.000 0.987 180 S CA 1.153 59.431 58.200 0.129 0.000 0.936 180 S CB -0.127 63.135 63.200 0.104 0.000 0.766 180 S HN 0.815 nan 8.310 nan 0.000 0.528 181 Q N 0.305 120.176 119.800 0.118 0.000 2.274 181 Q HA 0.570 4.908 4.340 -0.002 0.000 0.268 181 Q C -1.927 174.138 176.000 0.108 0.000 1.015 181 Q CA -0.568 55.298 55.803 0.106 0.000 0.775 181 Q CB 1.382 30.193 28.738 0.122 0.000 1.256 181 Q HN 0.409 nan 8.270 nan 0.000 0.442 182 L N 3.252 124.499 121.223 0.039 0.000 2.296 182 L HA 0.530 4.869 4.340 -0.002 0.000 0.286 182 L C -0.055 176.878 176.870 0.106 0.000 1.023 182 L CA -0.862 53.939 54.840 -0.066 0.000 0.812 182 L CB 1.477 43.432 42.059 -0.173 0.000 1.223 182 L HN 0.538 nan 8.230 nan 0.000 0.421 183 E N 1.288 121.689 120.200 0.334 0.000 2.250 183 E HA 0.249 4.598 4.350 -0.002 0.000 0.265 183 E C -0.610 176.108 176.600 0.196 0.000 1.033 183 E CA -0.437 56.112 56.400 0.250 0.000 0.888 183 E CB 2.062 31.894 29.700 0.219 0.000 1.151 183 E HN 0.358 nan 8.360 nan 0.000 0.412 184 S N 1.178 116.950 115.700 0.119 0.000 2.543 184 S HA 0.251 4.719 4.470 -0.002 0.000 0.299 184 S C -0.491 174.147 174.600 0.064 0.000 1.125 184 S CA -0.630 57.621 58.200 0.085 0.000 1.098 184 S CB -0.292 62.944 63.200 0.061 0.000 1.063 184 S HN 0.242 nan 8.310 nan 0.000 0.493 185 V N 5.859 125.808 119.914 0.058 0.000 2.521 185 V HA 0.244 4.363 4.120 -0.002 0.000 0.286 185 V C 0.254 176.344 176.094 -0.008 0.000 1.034 185 V CA -0.289 62.014 62.300 0.005 0.000 1.045 185 V CB 1.087 32.899 31.823 -0.018 0.000 0.974 185 V HN 0.622 nan 8.190 nan 0.000 0.480 186 V N 5.450 125.360 119.914 -0.006 0.000 2.435 186 V HA 0.269 4.388 4.120 -0.002 0.000 0.290 186 V C -0.260 175.840 176.094 0.010 0.000 1.030 186 V CA -0.937 61.375 62.300 0.020 0.000 0.881 186 V CB 1.444 33.288 31.823 0.035 0.000 0.983 186 V HN 0.752 nan 8.190 nan 0.000 0.445 187 Y N 4.852 125.113 120.300 -0.065 0.000 2.895 187 Y HA 0.209 4.757 4.550 -0.002 0.000 0.334 187 Y C 1.183 176.998 175.900 -0.140 0.000 1.261 187 Y CA 0.976 59.029 58.100 -0.079 0.000 1.560 187 Y CB 0.197 38.635 38.460 -0.037 0.000 1.253 187 Y HN 1.068 nan 8.280 nan 0.000 0.582 188 A N 2.875 125.143 122.820 -0.919 0.000 3.413 188 A HA -0.248 4.070 4.320 -0.002 0.000 0.268 188 A C 0.853 178.085 177.584 -0.587 0.000 1.128 188 A CA 1.161 52.622 52.037 -0.960 0.000 1.062 188 A CB -2.465 15.701 19.000 -1.390 0.000 1.121 188 A HN 1.449 nan 8.150 nan 0.000 0.895 189 S N -1.735 113.771 115.700 -0.322 0.000 2.713 189 S HA 0.494 4.962 4.470 -0.002 0.000 0.283 189 S C 0.775 175.315 174.600 -0.099 0.000 1.161 189 S CA 0.261 58.372 58.200 -0.149 0.000 0.999 189 S CB 0.925 64.104 63.200 -0.036 0.000 1.039 189 S HN 1.157 nan 8.310 nan 0.000 0.548 190 W N 1.777 122.977 121.300 -0.167 0.000 2.364 190 W HA -0.209 4.450 4.660 -0.002 0.000 0.281 190 W C 1.768 178.219 176.519 -0.113 0.000 1.219 190 W CA 2.096 59.347 57.345 -0.155 0.000 1.220 190 W CB -0.916 28.473 29.460 -0.117 0.000 1.127 190 W HN 0.954 nan 8.180 nan 0.000 0.556 191 T N -0.768 113.723 114.554 -0.104 0.000 2.929 191 T HA -0.255 4.094 4.350 -0.002 0.000 0.271 191 T C 1.705 176.246 174.700 -0.265 0.000 1.085 191 T CA 1.475 63.480 62.100 -0.159 0.000 1.125 191 T CB -0.498 68.357 68.868 -0.021 0.000 0.874 191 T HN 0.070 nan 8.240 nan 0.000 0.494 192 R N 1.254 121.587 120.500 -0.278 0.000 2.075 192 R HA 0.095 4.433 4.340 -0.002 0.000 0.232 192 R C 2.184 178.291 176.300 -0.322 0.000 1.126 192 R CA 1.268 57.211 56.100 -0.263 0.000 0.963 192 R CB -1.167 28.991 30.300 -0.237 0.000 0.858 192 R HN 0.371 nan 8.270 nan 0.000 0.435 193 V N 0.924 120.537 119.914 -0.502 0.000 2.453 193 V HA -0.147 3.972 4.120 -0.002 0.000 0.247 193 V C 2.197 177.970 176.094 -0.534 0.000 1.048 193 V CA 1.912 63.874 62.300 -0.563 0.000 1.049 193 V CB -0.494 30.620 31.823 -1.181 0.000 0.672 193 V HN 0.267 nan 8.190 nan 0.000 0.457 194 K N 1.227 121.201 120.400 -0.709 0.000 2.097 194 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 194 K C 2.055 178.536 176.600 -0.199 0.000 1.049 194 K CA 1.646 57.704 56.287 -0.382 0.000 0.933 194 K CB -0.719 31.627 32.500 -0.256 0.000 0.717 194 K HN 0.387 nan 8.250 nan 0.000 0.442 195 A N 0.973 123.604 122.820 -0.315 0.000 1.908 195 A HA -0.203 4.115 4.320 -0.002 0.000 0.218 195 A C 1.842 179.280 177.584 -0.242 0.000 1.181 195 A CA 2.139 53.842 52.037 -0.556 0.000 0.627 195 A CB -0.681 17.747 19.000 -0.953 0.000 0.818 195 A HN 0.404 nan 8.150 nan 0.000 0.445 196 D N -0.232 120.100 120.400 -0.114 0.000 2.149 196 D HA -0.047 4.591 4.640 -0.002 0.000 0.201 196 D C 1.978 178.341 176.300 0.105 0.000 0.972 196 D CA 0.836 54.859 54.000 0.038 0.000 0.835 196 D CB -0.235 40.654 40.800 0.147 0.000 0.966 196 D HN 0.441 nan 8.370 nan 0.000 0.476 197 L N 0.980 122.266 121.223 0.105 0.000 2.131 197 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 197 L C 2.034 178.978 176.870 0.124 0.000 1.092 197 L CA 0.720 55.642 54.840 0.137 0.000 0.759 197 L CB -0.317 41.809 42.059 0.111 0.000 0.903 197 L HN -0.031 nan 8.230 nan 0.000 0.435 198 N N -0.650 118.116 118.700 0.111 0.000 2.142 198 N HA -0.158 4.580 4.740 -0.002 0.000 0.186 198 N C 1.857 177.476 175.510 0.182 0.000 1.023 198 N CA 1.429 54.572 53.050 0.155 0.000 0.852 198 N CB -0.642 37.965 38.487 0.201 0.000 0.998 198 N HN 0.312 nan 8.380 nan 0.000 0.424 199 c N 0.678 119.378 118.600 0.166 0.000 2.457 199 c HA 0.115 4.684 4.570 -0.002 0.000 0.278 199 c C 2.733 176.923 174.090 0.166 0.000 1.309 199 c CA 0.231 56.657 56.329 0.163 0.000 1.735 199 c CB -0.827 41.737 42.510 0.089 0.000 1.992 199 c HN 0.455 nan 8.230 nan 0.000 0.493 200 M N 0.329 120.022 119.600 0.156 0.000 2.080 200 M HA -0.211 4.267 4.480 -0.002 0.000 0.260 200 M C 2.353 178.800 176.300 0.245 0.000 1.068 200 M CA 1.795 57.209 55.300 0.191 0.000 1.109 200 M CB -0.580 32.118 32.600 0.165 0.000 1.342 200 M HN 0.364 nan 8.290 nan 0.000 0.405 201 K N 0.391 120.910 120.400 0.197 0.000 2.026 201 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 201 K C 1.442 178.180 176.600 0.229 0.000 1.048 201 K CA 1.872 58.277 56.287 0.196 0.000 0.929 201 K CB -0.036 32.551 32.500 0.144 0.000 0.713 201 K HN 0.227 nan 8.250 nan 0.000 0.439 202 D N 0.805 121.342 120.400 0.229 0.000 2.097 202 D HA -0.163 4.475 4.640 -0.002 0.000 0.195 202 D C 2.026 178.463 176.300 0.229 0.000 0.989 202 D CA 1.112 55.244 54.000 0.219 0.000 0.827 202 D CB -0.187 40.840 40.800 0.378 0.000 0.966 202 D HN 0.231 nan 8.370 nan 0.000 0.456 203 L N -0.468 120.933 121.223 0.297 0.000 2.056 203 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 203 L C 2.465 179.583 176.870 0.413 0.000 1.078 203 L CA 0.853 55.810 54.840 0.195 0.000 0.749 203 L CB -0.457 41.536 42.059 -0.110 0.000 0.901 203 L HN 0.036 nan 8.230 nan 0.000 0.433 204 Y N 0.932 121.480 120.300 0.414 0.000 2.224 204 Y HA -0.211 4.337 4.550 -0.002 0.000 0.289 204 Y C 2.634 178.622 175.900 0.147 0.000 1.146 204 Y CA 1.530 59.857 58.100 0.378 0.000 1.182 204 Y CB -0.031 38.566 38.460 0.229 0.000 0.983 204 Y HN -0.005 nan 8.280 nan 0.000 0.524 205 R N -0.870 119.736 120.500 0.176 0.000 2.200 205 R HA -0.030 4.309 4.340 -0.002 0.000 0.208 205 R C 2.325 178.596 176.300 -0.050 0.000 1.033 205 R CA 1.093 57.213 56.100 0.033 0.000 1.000 205 R CB -0.199 30.150 30.300 0.081 0.000 0.906 205 R HN 0.420 nan 8.270 nan 0.000 0.462 206 M N 0.353 119.925 119.600 -0.046 0.000 2.200 206 M HA -0.037 4.441 4.480 -0.002 0.000 0.265 206 M C 0.105 176.296 176.300 -0.182 0.000 1.066 206 M CA 1.307 56.531 55.300 -0.127 0.000 1.127 206 M CB 0.441 32.940 32.600 -0.169 0.000 1.379 206 M HN -0.040 nan 8.290 nan 0.000 0.420 207 N N -0.685 117.889 118.700 -0.209 0.000 2.371 207 N HA 0.288 5.026 4.740 -0.002 0.000 0.280 207 N C -1.073 174.270 175.510 -0.278 0.000 1.084 207 N CA 0.359 53.253 53.050 -0.260 0.000 0.892 207 N CB 1.962 40.072 38.487 -0.628 0.000 1.653 207 N HN 0.132 nan 8.380 nan 0.000 0.480 208 A N 2.353 124.991 122.820 -0.303 0.000 2.348 208 A HA 0.191 4.510 4.320 -0.002 0.000 0.224 208 A C 0.620 177.961 177.584 -0.404 0.000 1.227 208 A CA -0.008 51.760 52.037 -0.448 0.000 0.885 208 A CB -0.094 18.701 19.000 -0.341 0.000 0.933 208 A HN 0.696 nan 8.150 nan 0.000 0.506 209 N N 0.112 118.667 118.700 -0.242 0.000 2.282 209 N HA 0.026 4.765 4.740 -0.002 0.000 0.185 209 N C 0.437 175.907 175.510 -0.066 0.000 1.099 209 N CA -0.084 52.890 53.050 -0.128 0.000 0.878 209 N CB -0.164 38.333 38.487 0.016 0.000 0.993 209 N HN 0.821 nan 8.380 nan 0.000 0.481 210 W N 2.049 123.315 121.300 -0.057 0.000 2.158 210 W HA 0.275 4.934 4.660 -0.002 0.000 0.339 210 W C 0.579 177.009 176.519 -0.148 0.000 1.294 210 W CA -0.427 56.901 57.345 -0.028 0.000 1.231 210 W CB 0.514 30.020 29.460 0.077 0.000 1.143 210 W HN -0.243 nan 8.180 nan 0.000 0.571 211 K N 1.718 122.124 120.400 0.009 0.000 2.141 211 K HA 0.039 4.357 4.320 -0.002 0.000 0.202 211 K C -0.133 176.479 176.600 0.021 0.000 1.045 211 K CA 0.959 57.133 56.287 -0.190 0.000 0.971 211 K CB -0.164 31.912 32.500 -0.706 0.000 0.795 211 K HN 0.418 nan 8.250 nan 0.000 0.459 212 Y N -0.641 119.780 120.300 0.201 0.000 2.576 212 Y HA 0.422 4.970 4.550 -0.002 0.000 0.346 212 Y C -0.788 175.264 175.900 0.252 0.000 1.018 212 Y CA -1.443 56.807 58.100 0.250 0.000 1.050 212 Y CB 1.651 40.205 38.460 0.157 0.000 1.280 212 Y HN -0.183 nan 8.280 nan 0.000 0.474 213 L N 3.470 124.902 121.223 0.347 0.000 2.341 213 L HA 0.729 5.067 4.340 -0.002 0.000 0.278 213 L C -1.561 175.318 176.870 0.015 0.000 1.005 213 L CA -0.461 54.398 54.840 0.031 0.000 0.818 213 L CB 0.987 43.112 42.059 0.110 0.000 1.259 213 L HN 0.518 nan 8.230 nan 0.000 0.418 214 I N 5.581 125.996 120.570 -0.258 0.000 2.418 214 I HA 0.387 4.556 4.170 -0.002 0.000 0.287 214 I C -0.836 175.093 176.117 -0.313 0.000 1.008 214 I CA -0.779 60.352 61.300 -0.281 0.000 1.104 214 I CB 1.694 39.484 38.000 -0.350 0.000 1.264 214 I HN 0.710 nan 8.210 nan 0.000 0.438 215 N N 8.491 126.889 118.700 -0.503 0.000 2.473 215 N HA 0.687 5.425 4.740 -0.002 0.000 0.291 215 N C -1.255 174.105 175.510 -0.250 0.000 1.083 215 N CA -0.411 52.399 53.050 -0.399 0.000 0.951 215 N CB 2.132 40.216 38.487 -0.672 0.000 1.164 215 N HN 0.509 nan 8.380 nan 0.000 0.480 216 L N -0.425 120.707 121.223 -0.152 0.000 2.341 216 L HA 0.638 4.976 4.340 -0.002 0.000 0.254 216 L C -0.071 176.774 176.870 -0.042 0.000 1.040 216 L CA -1.161 53.544 54.840 -0.225 0.000 0.837 216 L CB 1.975 43.843 42.059 -0.319 0.000 1.425 216 L HN 0.852 nan 8.230 nan 0.000 0.414 217 C N -2.151 117.098 119.300 -0.086 0.000 2.822 217 C HA 0.733 5.192 4.460 -0.002 0.000 0.341 217 C C 1.505 176.526 174.990 0.053 0.000 1.301 217 C CA -0.003 59.054 59.018 0.065 0.000 1.706 217 C CB 0.942 28.767 27.740 0.142 0.000 2.178 217 C HN 0.978 nan 8.230 nan 0.000 0.481 218 G N 0.404 109.273 108.800 0.116 0.000 2.498 218 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.219 218 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.219 218 G C 0.999 175.961 174.900 0.104 0.000 1.119 218 G CA 0.674 45.835 45.100 0.101 0.000 0.766 218 G HN 0.766 nan 8.290 nan 0.000 0.552 219 M N 1.087 120.759 119.600 0.120 0.000 2.431 219 M HA 0.208 4.686 4.480 -0.002 0.000 0.237 219 M C -0.399 176.061 176.300 0.265 0.000 1.130 219 M CA 0.203 55.600 55.300 0.161 0.000 1.002 219 M CB 0.020 32.688 32.600 0.113 0.000 1.524 219 M HN -0.020 nan 8.290 nan 0.000 0.482 220 D N 0.372 120.894 120.400 0.203 0.000 2.387 220 D HA 0.520 5.159 4.640 -0.002 0.000 0.251 220 D C -1.209 175.338 176.300 0.410 0.000 1.141 220 D CA 0.145 54.321 54.000 0.292 0.000 0.987 220 D CB 1.740 42.563 40.800 0.037 0.000 1.116 220 D HN -0.034 nan 8.370 nan 0.000 0.491 221 F N 0.294 120.417 119.950 0.288 0.000 2.672 221 F HA 0.238 4.763 4.527 -0.002 0.000 0.311 221 F C -2.464 173.388 175.800 0.087 0.000 1.113 221 F CA -1.648 56.348 58.000 -0.007 0.000 0.996 221 F CB 2.364 40.906 39.000 -0.764 0.000 1.286 221 F HN 0.031 nan 8.300 nan 0.000 0.441 222 P HA 0.289 nan 4.420 nan 0.000 0.274 222 P C 0.175 177.301 177.300 -0.289 0.000 1.237 222 P CA 0.061 62.703 63.100 -0.763 0.000 0.793 222 P CB 1.431 32.588 31.700 -0.905 0.000 0.977 223 I N -2.805 117.598 120.570 -0.277 0.000 4.225 223 I HA 0.395 4.564 4.170 -0.002 0.000 0.327 223 I C -0.059 175.988 176.117 -0.117 0.000 1.422 223 I CA -0.291 60.953 61.300 -0.094 0.000 1.150 223 I CB 0.220 38.204 38.000 -0.028 0.000 1.192 223 I HN -0.036 nan 8.210 nan 0.000 0.440 224 K N 2.177 122.443 120.400 -0.223 0.000 2.426 224 K HA 0.455 4.773 4.320 -0.002 0.000 0.251 224 K C -0.185 176.295 176.600 -0.199 0.000 0.941 224 K CA -0.347 55.834 56.287 -0.178 0.000 0.808 224 K CB 2.553 34.946 32.500 -0.179 0.000 1.265 224 K HN 0.198 nan 8.250 nan 0.000 0.432 225 T N -2.056 112.410 114.554 -0.146 0.000 2.788 225 T HA 0.078 4.426 4.350 -0.002 0.000 0.287 225 T C 1.237 175.876 174.700 -0.102 0.000 1.007 225 T CA -0.407 61.613 62.100 -0.133 0.000 1.005 225 T CB 0.882 69.678 68.868 -0.120 0.000 1.012 225 T HN 0.579 nan 8.240 nan 0.000 0.530 226 N N -0.305 118.354 118.700 -0.069 0.000 2.149 226 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 226 N C 1.767 177.262 175.510 -0.025 0.000 1.019 226 N CA 1.214 54.256 53.050 -0.013 0.000 0.857 226 N CB -0.322 38.170 38.487 0.007 0.000 0.997 226 N HN 0.597 nan 8.380 nan 0.000 0.426 227 L N 1.869 123.063 121.223 -0.049 0.000 2.046 227 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 227 L C 2.020 178.838 176.870 -0.087 0.000 1.077 227 L CA 1.675 56.479 54.840 -0.060 0.000 0.747 227 L CB -0.622 41.401 42.059 -0.061 0.000 0.896 227 L HN 0.135 nan 8.230 nan 0.000 0.432 228 E N -0.427 119.719 120.200 -0.090 0.000 2.110 228 E HA -0.218 4.130 4.350 -0.002 0.000 0.193 228 E C 2.269 178.802 176.600 -0.113 0.000 0.988 228 E CA 1.600 57.939 56.400 -0.102 0.000 0.804 228 E CB -0.199 29.442 29.700 -0.099 0.000 0.745 228 E HN 0.571 nan 8.360 nan 0.000 0.458 229 I N 0.518 121.031 120.570 -0.095 0.000 2.179 229 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 229 I C 2.371 178.413 176.117 -0.124 0.000 1.088 229 I CA 0.742 61.994 61.300 -0.079 0.000 1.357 229 I CB -0.197 37.805 38.000 0.002 0.000 1.051 229 I HN -0.013 nan 8.210 nan 0.000 0.409 230 V N 0.910 120.752 119.914 -0.121 0.000 2.332 230 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 230 V C 2.578 178.395 176.094 -0.463 0.000 1.055 230 V CA 1.947 64.085 62.300 -0.271 0.000 1.038 230 V CB -0.731 30.993 31.823 -0.165 0.000 0.651 230 V HN 0.378 nan 8.190 nan 0.000 0.450 231 R N -0.225 120.102 120.500 -0.288 0.000 2.075 231 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 231 R C 2.394 178.547 176.300 -0.244 0.000 1.126 231 R CA 1.280 57.223 56.100 -0.260 0.000 0.963 231 R CB -0.278 29.922 30.300 -0.166 0.000 0.858 231 R HN 0.494 nan 8.270 nan 0.000 0.435 232 K N 0.543 120.815 120.400 -0.213 0.000 2.148 232 K HA -0.066 4.252 4.320 -0.002 0.000 0.204 232 K C 2.080 178.536 176.600 -0.240 0.000 1.050 232 K CA 0.938 57.111 56.287 -0.190 0.000 0.942 232 K CB -0.031 32.369 32.500 -0.166 0.000 0.724 232 K HN 0.186 nan 8.250 nan 0.000 0.446 233 L N 0.967 121.987 121.223 -0.338 0.000 2.093 233 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 233 L C 2.250 178.932 176.870 -0.314 0.000 1.085 233 L CA 1.251 55.809 54.840 -0.470 0.000 0.755 233 L CB -0.330 41.446 42.059 -0.473 0.000 0.904 233 L HN 0.116 nan 8.230 nan 0.000 0.435 234 K N -0.538 119.606 120.400 -0.427 0.000 2.097 234 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 234 K C 2.115 178.659 176.600 -0.092 0.000 1.050 234 K CA 1.360 57.492 56.287 -0.260 0.000 0.938 234 K CB -0.282 31.998 32.500 -0.367 0.000 0.718 234 K HN 0.347 nan 8.250 nan 0.000 0.442 235 C N 0.762 119.989 119.300 -0.122 0.000 2.437 235 C HA -0.013 4.446 4.460 -0.002 0.000 0.283 235 C C 2.443 177.426 174.990 -0.013 0.000 1.424 235 C CA 0.669 59.650 59.018 -0.062 0.000 1.782 235 C CB -0.736 26.957 27.740 -0.078 0.000 1.833 235 C HN 0.393 nan 8.230 nan 0.000 0.532 236 S N -0.198 115.499 115.700 -0.004 0.000 2.522 236 S HA -0.055 4.413 4.470 -0.002 0.000 0.227 236 S C 0.915 175.606 174.600 0.152 0.000 0.986 236 S CA 0.683 58.930 58.200 0.078 0.000 0.929 236 S CB -0.398 62.851 63.200 0.081 0.000 0.769 236 S HN 0.739 nan 8.310 nan 0.000 0.529 237 T N 1.665 116.303 114.554 0.139 0.000 3.720 237 T HA -0.182 4.167 4.350 -0.002 0.000 0.381 237 T C 1.051 175.855 174.700 0.173 0.000 0.763 237 T CA 0.690 62.876 62.100 0.144 0.000 1.957 237 T CB -2.238 66.687 68.868 0.095 0.000 1.767 237 T HN 0.874 nan 8.240 nan 0.000 0.743 238 G N -0.099 108.856 108.800 0.257 0.000 2.184 238 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.264 238 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.264 238 G C -0.171 174.808 174.900 0.131 0.000 0.975 238 G CA 0.616 45.816 45.100 0.166 0.000 0.642 238 G HN 0.761 nan 8.290 nan 0.000 0.536 239 E N 0.422 120.754 120.200 0.221 0.000 2.248 239 E HA 0.376 4.725 4.350 -0.002 0.000 0.272 239 E C 0.103 176.837 176.600 0.224 0.000 1.008 239 E CA -0.897 55.617 56.400 0.189 0.000 0.856 239 E CB 0.581 30.457 29.700 0.292 0.000 1.120 239 E HN 0.301 nan 8.360 nan 0.000 0.397 240 N N 1.857 120.577 118.700 0.034 0.000 2.434 240 N HA 0.178 4.917 4.740 -0.002 0.000 0.266 240 N C -0.555 175.000 175.510 0.076 0.000 1.223 240 N CA -0.187 52.857 53.050 -0.010 0.000 0.972 240 N CB 0.576 38.851 38.487 -0.353 0.000 1.207 240 N HN 0.380 nan 8.380 nan 0.000 0.525 241 N N 0.726 119.485 118.700 0.099 0.000 2.533 241 N HA 0.409 5.148 4.740 -0.002 0.000 0.289 241 N C -1.708 173.894 175.510 0.154 0.000 1.103 241 N CA -0.294 52.861 53.050 0.175 0.000 0.877 241 N CB 0.880 39.455 38.487 0.147 0.000 1.419 241 N HN 0.609 nan 8.380 nan 0.000 0.517 242 L N -0.361 120.975 121.223 0.189 0.000 2.794 242 L HA 0.587 4.925 4.340 -0.002 0.000 0.261 242 L C -0.342 176.683 176.870 0.260 0.000 0.989 242 L CA -1.033 53.937 54.840 0.217 0.000 0.900 242 L CB 1.547 43.719 42.059 0.189 0.000 1.473 242 L HN 0.270 nan 8.230 nan 0.000 0.414 243 E N 0.568 120.937 120.200 0.282 0.000 2.415 243 E HA 0.326 4.675 4.350 -0.002 0.000 0.263 243 E C -0.954 175.815 176.600 0.281 0.000 0.995 243 E CA 0.386 56.960 56.400 0.289 0.000 0.915 243 E CB 0.688 30.565 29.700 0.295 0.000 0.951 243 E HN 0.714 nan 8.360 nan 0.000 0.449 244 T N 4.127 118.852 114.554 0.284 0.000 3.842 244 T HA 0.220 4.569 4.350 -0.002 0.000 0.336 244 T C -1.546 173.359 174.700 0.342 0.000 0.900 244 T CA -0.613 61.659 62.100 0.286 0.000 1.022 244 T CB 0.409 69.375 68.868 0.163 0.000 1.068 244 T HN 0.576 nan 8.240 nan 0.000 0.464 245 E N 2.077 122.529 120.200 0.420 0.000 2.410 245 E HA 0.414 4.762 4.350 -0.002 0.000 0.269 245 E C -0.925 175.934 176.600 0.432 0.000 0.937 245 E CA -1.313 55.334 56.400 0.412 0.000 0.793 245 E CB 2.056 31.915 29.700 0.265 0.000 1.314 245 E HN 0.531 nan 8.360 nan 0.000 0.447 246 K N 1.573 122.142 120.400 0.281 0.000 2.511 246 K HA -0.038 4.280 4.320 -0.002 0.000 0.280 246 K C -0.088 176.535 176.600 0.038 0.000 1.008 246 K CA -0.119 56.197 56.287 0.048 0.000 1.050 246 K CB 0.349 32.885 32.500 0.059 0.000 0.889 246 K HN 0.416 nan 8.250 nan 0.000 0.484 247 M N 7.256 126.820 119.600 -0.060 0.000 2.356 247 M HA 0.126 4.604 4.480 -0.002 0.000 0.348 247 M C -2.297 174.053 176.300 0.083 0.000 1.595 247 M CA -1.381 53.948 55.300 0.049 0.000 1.095 247 M CB 0.442 33.067 32.600 0.043 0.000 1.963 247 M HN 0.401 nan 8.290 nan 0.000 0.459 248 P HA 0.236 nan 4.420 nan 0.000 0.275 248 P C -2.336 175.008 177.300 0.074 0.000 1.228 248 P CA -1.049 62.100 63.100 0.081 0.000 0.786 248 P CB 0.268 32.017 31.700 0.081 0.000 0.927 249 P HA -0.150 nan 4.420 nan 0.000 0.218 249 P C 0.741 178.036 177.300 -0.007 0.000 1.148 249 P CA 1.295 64.404 63.100 0.017 0.000 0.822 249 P CB -0.256 31.447 31.700 0.004 0.000 0.784 250 N N -0.563 118.137 118.700 0.001 0.000 2.434 250 N HA -0.042 4.697 4.740 -0.002 0.000 0.196 250 N C 0.595 176.104 175.510 -0.002 0.000 1.183 250 N CA 0.564 53.605 53.050 -0.016 0.000 0.849 250 N CB -0.144 38.330 38.487 -0.022 0.000 0.992 250 N HN 0.253 nan 8.380 nan 0.000 0.460 251 K N 0.130 120.548 120.400 0.029 0.000 2.501 251 K HA 0.191 4.510 4.320 -0.002 0.000 0.204 251 K C 0.434 177.056 176.600 0.037 0.000 1.067 251 K CA -0.101 56.233 56.287 0.077 0.000 1.060 251 K CB 0.754 33.353 32.500 0.164 0.000 0.873 251 K HN 0.149 nan 8.250 nan 0.000 0.540 252 E N 1.072 121.188 120.200 -0.141 0.000 2.230 252 E HA -0.123 4.225 4.350 -0.002 0.000 0.192 252 E C 1.295 177.386 176.600 -0.847 0.000 0.987 252 E CA 0.602 56.636 56.400 -0.610 0.000 0.841 252 E CB 0.259 29.673 29.700 -0.476 0.000 0.783 252 E HN 0.127 nan 8.360 nan 0.000 0.481 253 E N 1.432 121.401 120.200 -0.386 0.000 2.333 253 E HA -0.124 4.224 4.350 -0.002 0.000 0.198 253 E C 1.576 178.120 176.600 -0.095 0.000 1.007 253 E CA 0.774 57.029 56.400 -0.242 0.000 0.845 253 E CB 0.026 29.655 29.700 -0.118 0.000 0.766 253 E HN 0.126 nan 8.360 nan 0.000 0.507 254 R N -0.625 119.802 120.500 -0.120 0.000 2.148 254 R HA -0.053 4.286 4.340 -0.002 0.000 0.223 254 R C 1.322 177.715 176.300 0.155 0.000 1.088 254 R CA 1.495 57.623 56.100 0.047 0.000 0.985 254 R CB -0.130 30.291 30.300 0.201 0.000 0.880 254 R HN 0.431 nan 8.270 nan 0.000 0.451 255 W N -1.285 120.050 121.300 0.059 0.000 2.714 255 W HA 0.358 5.016 4.660 -0.002 0.000 0.353 255 W C 0.483 177.029 176.519 0.045 0.000 0.999 255 W CA -0.499 56.826 57.345 -0.035 0.000 1.629 255 W CB -0.013 29.321 29.460 -0.209 0.000 1.106 255 W HN -0.200 nan 8.180 nan 0.000 0.545 256 K N 1.435 121.722 120.400 -0.189 0.000 2.305 256 K HA 0.072 4.390 4.320 -0.002 0.000 0.199 256 K C 0.593 177.185 176.600 -0.013 0.000 1.047 256 K CA 0.845 57.053 56.287 -0.131 0.000 0.976 256 K CB 0.241 32.528 32.500 -0.355 0.000 0.765 256 K HN -0.006 nan 8.250 nan 0.000 0.474 257 K N 0.859 121.273 120.400 0.022 0.000 2.395 257 K HA 0.344 4.662 4.320 -0.002 0.000 0.247 257 K C -0.107 176.498 176.600 0.008 0.000 0.973 257 K CA -0.674 55.586 56.287 -0.044 0.000 0.828 257 K CB 2.018 34.397 32.500 -0.201 0.000 1.272 257 K HN -0.106 nan 8.250 nan 0.000 0.439 258 R N 1.142 121.591 120.500 -0.086 0.000 2.441 258 R HA 0.291 4.629 4.340 -0.002 0.000 0.284 258 R C -0.577 175.649 176.300 -0.122 0.000 1.070 258 R CA -0.254 55.829 56.100 -0.028 0.000 1.047 258 R CB 0.383 30.652 30.300 -0.052 0.000 1.016 258 R HN 0.421 nan 8.270 nan 0.000 0.477 259 Y N -0.021 120.279 120.300 -0.001 0.000 2.485 259 Y HA 0.601 5.149 4.550 -0.002 0.000 0.345 259 Y C 0.035 175.955 175.900 0.034 0.000 0.998 259 Y CA -0.737 57.389 58.100 0.043 0.000 1.059 259 Y CB 2.337 40.868 38.460 0.119 0.000 1.234 259 Y HN 0.655 nan 8.280 nan 0.000 0.461 260 A N 1.235 124.152 122.820 0.162 0.000 2.475 260 A HA 0.718 5.036 4.320 -0.002 0.000 0.301 260 A C -1.608 176.049 177.584 0.122 0.000 1.059 260 A CA -0.803 51.299 52.037 0.108 0.000 0.710 260 A CB 0.993 20.021 19.000 0.048 0.000 1.288 260 A HN 0.472 nan 8.150 nan 0.000 0.408 261 V N 1.723 121.698 119.914 0.101 0.000 2.479 261 V HA 0.324 4.443 4.120 -0.002 0.000 0.281 261 V C -0.209 175.930 176.094 0.074 0.000 1.031 261 V CA 0.114 62.472 62.300 0.097 0.000 1.038 261 V CB 0.708 32.579 31.823 0.080 0.000 0.981 261 V HN 0.565 nan 8.190 nan 0.000 0.478 262 V N 4.620 124.580 119.914 0.077 0.000 2.483 262 V HA 0.423 4.542 4.120 -0.002 0.000 0.297 262 V C 0.003 176.130 176.094 0.055 0.000 1.027 262 V CA -0.653 61.680 62.300 0.055 0.000 0.855 262 V CB 1.548 33.399 31.823 0.046 0.000 0.995 262 V HN 0.958 nan 8.190 nan 0.000 0.424 263 D N 4.286 124.712 120.400 0.042 0.000 2.708 263 D HA -0.197 4.442 4.640 -0.002 0.000 0.236 263 D C 1.319 177.646 176.300 0.045 0.000 1.146 263 D CA 1.718 55.741 54.000 0.038 0.000 0.662 263 D CB -1.027 39.793 40.800 0.033 0.000 1.059 263 D HN 1.453 nan 8.370 nan 0.000 0.428 264 G N -0.589 108.241 108.800 0.050 0.000 2.184 264 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.264 264 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.264 264 G C 0.136 175.083 174.900 0.077 0.000 0.975 264 G CA 0.856 45.989 45.100 0.054 0.000 0.642 264 G HN 0.634 nan 8.290 nan 0.000 0.536 265 K N -0.147 120.311 120.400 0.097 0.000 2.427 265 K HA 0.723 5.041 4.320 -0.002 0.000 0.252 265 K C -0.618 176.090 176.600 0.178 0.000 0.931 265 K CA -1.540 54.834 56.287 0.145 0.000 0.793 265 K CB 2.535 35.123 32.500 0.146 0.000 1.211 265 K HN 0.347 nan 8.250 nan 0.000 0.426 266 L N 2.714 124.078 121.223 0.235 0.000 2.462 266 L HA 0.189 4.527 4.340 -0.002 0.000 0.272 266 L C -0.272 176.841 176.870 0.406 0.000 1.166 266 L CA 1.195 56.213 54.840 0.298 0.000 0.880 266 L CB 0.210 42.427 42.059 0.264 0.000 1.142 266 L HN 0.948 nan 8.230 nan 0.000 0.473 267 T N 1.427 116.189 114.554 0.347 0.000 2.909 267 T HA 0.354 4.703 4.350 -0.002 0.000 0.299 267 T C -0.180 174.537 174.700 0.028 0.000 1.073 267 T CA -1.048 61.198 62.100 0.243 0.000 0.999 267 T CB 1.135 70.064 68.868 0.102 0.000 1.098 267 T HN 0.529 nan 8.240 nan 0.000 0.477 268 N N 1.605 120.151 118.700 -0.257 0.000 2.447 268 N HA 0.033 4.772 4.740 -0.002 0.000 0.263 268 N C 1.444 176.733 175.510 -0.369 0.000 1.226 268 N CA 0.665 53.270 53.050 -0.741 0.000 0.906 268 N CB 1.406 39.578 38.487 -0.525 0.000 1.060 268 N HN 0.912 nan 8.380 nan 0.000 0.468 269 T N 0.559 114.900 114.554 -0.356 0.000 3.081 269 T HA 0.196 4.545 4.350 -0.002 0.000 0.255 269 T C 1.289 175.894 174.700 -0.159 0.000 1.113 269 T CA 0.598 62.588 62.100 -0.183 0.000 1.082 269 T CB -0.048 68.742 68.868 -0.130 0.000 0.939 269 T HN 0.638 nan 8.240 nan 0.000 0.506 270 G N 1.576 110.254 108.800 -0.204 0.000 2.225 270 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.254 270 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.254 270 G C 0.074 174.906 174.900 -0.114 0.000 0.988 270 G CA 0.030 45.042 45.100 -0.145 0.000 0.625 270 G HN 0.665 nan 8.290 nan 0.000 0.527 271 I N 1.892 122.395 120.570 -0.112 0.000 2.471 271 I HA 0.325 4.493 4.170 -0.002 0.000 0.286 271 I C 0.870 176.947 176.117 -0.066 0.000 1.079 271 I CA -0.652 60.604 61.300 -0.073 0.000 1.398 271 I CB 1.329 39.293 38.000 -0.060 0.000 1.403 271 I HN -0.098 nan 8.210 nan 0.000 0.530 272 V N 7.583 127.474 119.914 -0.038 0.000 2.530 272 V HA 0.157 4.275 4.120 -0.002 0.000 0.282 272 V C 0.486 176.594 176.094 0.023 0.000 1.048 272 V CA -0.595 61.697 62.300 -0.014 0.000 0.997 272 V CB 0.776 32.594 31.823 -0.008 0.000 0.987 272 V HN 0.733 nan 8.190 nan 0.000 0.477 273 K N 4.124 124.561 120.400 0.061 0.000 2.106 273 K HA 0.853 5.172 4.320 -0.002 0.000 0.246 273 K C -0.001 176.727 176.600 0.213 0.000 0.987 273 K CA -0.624 55.733 56.287 0.117 0.000 0.904 273 K CB 1.432 33.980 32.500 0.079 0.000 1.071 273 K HN 0.583 nan 8.250 nan 0.000 0.453 274 A N 1.608 124.582 122.820 0.258 0.000 2.366 274 A HA 0.312 4.631 4.320 -0.002 0.000 0.250 274 A C -2.178 175.615 177.584 0.348 0.000 1.099 274 A CA -1.087 51.094 52.037 0.241 0.000 0.794 274 A CB -0.714 18.395 19.000 0.182 0.000 1.056 274 A HN 0.588 nan 8.150 nan 0.000 0.499 275 P HA 0.284 nan 4.420 nan 0.000 0.272 275 P C -2.461 174.633 177.300 -0.343 0.000 1.230 275 P CA -0.863 62.261 63.100 0.039 0.000 0.788 275 P CB -0.228 31.461 31.700 -0.019 0.000 0.949 276 P HA 0.099 nan 4.420 nan 0.000 0.267 276 P C -2.223 174.573 177.300 -0.839 0.000 1.200 276 P CA -0.868 61.234 63.100 -1.663 0.000 0.772 276 P CB -0.768 30.050 31.700 -1.471 0.000 0.855 277 P HA 0.244 nan 4.420 nan 0.000 0.220 277 P C -0.760 176.384 177.300 -0.260 0.000 1.806 277 P CA 0.557 63.451 63.100 -0.343 0.000 0.976 277 P CB -0.074 31.489 31.700 -0.227 0.000 1.952 278 L N 0.419 121.479 121.223 -0.271 0.000 2.424 278 L HA 0.402 4.740 4.340 -0.002 0.000 0.258 278 L C 1.026 177.813 176.870 -0.138 0.000 0.995 278 L CA -0.871 53.860 54.840 -0.181 0.000 0.821 278 L CB 2.522 44.464 42.059 -0.195 0.000 1.383 278 L HN -0.293 nan 8.230 nan 0.000 0.410 279 K N -0.269 120.082 120.400 -0.082 0.000 2.166 279 K HA 0.080 4.399 4.320 -0.002 0.000 0.201 279 K C 0.647 177.223 176.600 -0.040 0.000 1.052 279 K CA 0.610 56.864 56.287 -0.056 0.000 0.969 279 K CB 0.116 32.597 32.500 -0.032 0.000 0.761 279 K HN 0.761 nan 8.250 nan 0.000 0.459 280 T N 0.066 114.609 114.554 -0.018 0.000 2.882 280 T HA 0.407 4.756 4.350 -0.002 0.000 0.287 280 T C -2.442 172.254 174.700 -0.007 0.000 1.014 280 T CA -1.898 60.224 62.100 0.036 0.000 1.049 280 T CB 1.218 70.153 68.868 0.111 0.000 1.001 280 T HN -0.203 nan 8.240 nan 0.000 0.525 281 P HA 0.340 nan 4.420 nan 0.000 0.274 281 P C -0.555 176.618 177.300 -0.212 0.000 1.256 281 P CA -0.731 62.252 63.100 -0.196 0.000 0.795 281 P CB 0.375 31.872 31.700 -0.338 0.000 1.038 282 L N 0.739 121.726 121.223 -0.394 0.000 2.350 282 L HA 0.386 4.725 4.340 -0.002 0.000 0.275 282 L C -0.050 176.627 176.870 -0.323 0.000 1.099 282 L CA -0.208 54.430 54.840 -0.338 0.000 0.808 282 L CB 0.061 41.651 42.059 -0.780 0.000 1.149 282 L HN 0.273 nan 8.230 nan 0.000 0.442 283 F N 0.314 120.269 119.950 0.009 0.000 2.523 283 F HA 0.390 4.916 4.527 -0.002 0.000 0.329 283 F C 0.533 176.433 175.800 0.166 0.000 1.061 283 F CA -0.430 57.629 58.000 0.097 0.000 0.967 283 F CB 2.085 41.161 39.000 0.126 0.000 1.218 283 F HN 0.299 nan 8.300 nan 0.000 0.480 284 S N 0.339 116.248 115.700 0.348 0.000 2.541 284 S HA 0.843 5.311 4.470 -0.002 0.000 0.283 284 S C -0.039 174.751 174.600 0.317 0.000 1.196 284 S CA 0.088 58.474 58.200 0.310 0.000 1.062 284 S CB 0.893 64.239 63.200 0.243 0.000 1.009 284 S HN 0.951 nan 8.310 nan 0.000 0.502 285 G N 1.785 110.764 108.800 0.297 0.000 2.694 285 G HA2 0.550 4.509 3.960 -0.002 0.000 0.246 285 G HA3 0.550 4.509 3.960 -0.002 0.000 0.246 285 G C -1.047 174.012 174.900 0.266 0.000 1.205 285 G CA -0.047 45.225 45.100 0.287 0.000 0.891 285 G HN 0.898 nan 8.290 nan 0.000 0.515 286 S N -1.482 114.387 115.700 0.282 0.000 2.677 286 S HA 0.634 5.103 4.470 -0.002 0.000 0.304 286 S C 1.256 175.979 174.600 0.204 0.000 1.108 286 S CA 0.734 59.084 58.200 0.249 0.000 0.944 286 S CB 1.500 64.883 63.200 0.306 0.000 1.127 286 S HN 1.702 nan 8.310 nan 0.000 0.511 287 A N 1.086 123.890 122.820 -0.026 0.000 2.119 287 A HA 0.248 4.567 4.320 -0.002 0.000 0.217 287 A C -0.186 177.113 177.584 -0.474 0.000 1.153 287 A CA 0.791 52.698 52.037 -0.216 0.000 0.692 287 A CB -0.508 18.144 19.000 -0.580 0.000 0.799 287 A HN 0.709 nan 8.150 nan 0.000 0.458 288 Y N -0.144 120.199 120.300 0.071 0.000 2.342 288 Y HA 0.529 5.077 4.550 -0.002 0.000 0.334 288 Y C -0.098 175.742 175.900 -0.100 0.000 1.067 288 Y CA -1.661 56.332 58.100 -0.178 0.000 1.128 288 Y CB 0.696 39.100 38.460 -0.094 0.000 1.200 288 Y HN 0.304 nan 8.280 nan 0.000 0.464 289 F N -0.966 118.986 119.950 0.003 0.000 2.692 289 F HA 0.898 5.424 4.527 -0.002 0.000 0.320 289 F C -1.655 174.102 175.800 -0.070 0.000 1.123 289 F CA -1.991 55.961 58.000 -0.080 0.000 0.961 289 F CB 0.934 39.753 39.000 -0.303 0.000 1.383 289 F HN 0.035 nan 8.300 nan 0.000 0.483 290 V N 2.457 122.537 119.914 0.277 0.000 2.445 290 V HA 0.619 4.737 4.120 -0.002 0.000 0.283 290 V C -0.877 175.353 176.094 0.226 0.000 1.014 290 V CA -0.470 61.968 62.300 0.230 0.000 0.852 290 V CB 1.168 33.076 31.823 0.142 0.000 1.021 290 V HN 0.987 nan 8.190 nan 0.000 0.435 291 V N 1.583 121.619 119.914 0.203 0.000 2.914 291 V HA 0.870 4.988 4.120 -0.002 0.000 0.314 291 V C 0.310 176.340 176.094 -0.107 0.000 1.084 291 V CA -0.487 61.734 62.300 -0.132 0.000 0.963 291 V CB 1.929 33.328 31.823 -0.707 0.000 1.025 291 V HN 0.828 nan 8.190 nan 0.000 0.432 292 T N 0.257 114.565 114.554 -0.410 0.000 2.813 292 T HA 0.256 4.605 4.350 -0.002 0.000 0.297 292 T C 1.012 175.596 174.700 -0.193 0.000 1.036 292 T CA 0.498 62.228 62.100 -0.617 0.000 1.044 292 T CB 0.831 69.356 68.868 -0.573 0.000 0.993 292 T HN 0.976 nan 8.240 nan 0.000 0.535 293 R N 0.303 120.623 120.500 -0.300 0.000 2.120 293 R HA -0.113 4.225 4.340 -0.002 0.000 0.234 293 R C 1.958 178.174 176.300 -0.140 0.000 1.123 293 R CA 1.543 57.378 56.100 -0.442 0.000 0.975 293 R CB -0.285 29.400 30.300 -1.025 0.000 0.866 293 R HN 0.774 nan 8.270 nan 0.000 0.446 294 E N -0.499 119.620 120.200 -0.135 0.000 2.110 294 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 294 E C 1.466 178.081 176.600 0.024 0.000 0.988 294 E CA 1.430 57.806 56.400 -0.041 0.000 0.804 294 E CB -0.443 29.214 29.700 -0.073 0.000 0.745 294 E HN 0.483 nan 8.360 nan 0.000 0.458 295 Y N 0.457 120.681 120.300 -0.127 0.000 2.163 295 Y HA -0.225 4.324 4.550 -0.002 0.000 0.288 295 Y C 2.040 177.904 175.900 -0.060 0.000 1.136 295 Y CA 1.230 59.263 58.100 -0.111 0.000 1.147 295 Y CB -0.172 38.190 38.460 -0.165 0.000 0.987 295 Y HN -0.123 nan 8.280 nan 0.000 0.509 296 V N 0.342 120.357 119.914 0.169 0.000 2.287 296 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 296 V C 2.617 178.568 176.094 -0.238 0.000 1.053 296 V CA 2.043 64.378 62.300 0.059 0.000 1.027 296 V CB -1.568 30.424 31.823 0.282 0.000 0.646 296 V HN 0.661 nan 8.190 nan 0.000 0.447 297 G N -1.854 106.722 108.800 -0.372 0.000 2.422 297 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.218 297 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.218 297 G C 1.569 176.266 174.900 -0.337 0.000 1.146 297 G CA 1.081 45.734 45.100 -0.744 0.000 0.769 297 G HN 0.555 nan 8.290 nan 0.000 0.547 298 Y N 0.763 120.890 120.300 -0.287 0.000 2.200 298 Y HA -0.035 4.514 4.550 -0.002 0.000 0.290 298 Y C 2.848 178.590 175.900 -0.263 0.000 1.137 298 Y CA 1.228 59.183 58.100 -0.242 0.000 1.163 298 Y CB -0.083 38.240 38.460 -0.228 0.000 0.988 298 Y HN 0.040 nan 8.280 nan 0.000 0.518 299 V N 0.298 120.128 119.914 -0.140 0.000 2.427 299 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 299 V C 2.186 178.206 176.094 -0.124 0.000 1.051 299 V CA 1.888 64.099 62.300 -0.148 0.000 1.048 299 V CB -0.541 31.178 31.823 -0.173 0.000 0.666 299 V HN 0.424 nan 8.190 nan 0.000 0.456 300 L N -0.851 120.266 121.223 -0.176 0.000 2.313 300 L HA -0.044 4.294 4.340 -0.002 0.000 0.214 300 L C 2.261 179.032 176.870 -0.164 0.000 1.119 300 L CA 1.196 55.945 54.840 -0.151 0.000 0.809 300 L CB -0.278 41.650 42.059 -0.219 0.000 0.933 300 L HN 0.396 nan 8.230 nan 0.000 0.449 301 E N -1.049 119.011 120.200 -0.234 0.000 2.228 301 E HA 0.015 4.364 4.350 -0.002 0.000 0.197 301 E C 0.744 177.180 176.600 -0.274 0.000 0.909 301 E CA -0.338 55.926 56.400 -0.227 0.000 0.911 301 E CB 0.224 29.785 29.700 -0.232 0.000 0.887 301 E HN 0.232 nan 8.360 nan 0.000 0.481 302 N N 2.258 120.687 118.700 -0.451 0.000 2.359 302 N HA -0.117 4.621 4.740 -0.002 0.000 0.261 302 N C 0.606 175.960 175.510 -0.260 0.000 1.267 302 N CA 0.439 53.187 53.050 -0.503 0.000 0.864 302 N CB 0.740 38.646 38.487 -0.968 0.000 1.063 302 N HN 0.197 nan 8.380 nan 0.000 0.474 303 E N 3.332 123.417 120.200 -0.191 0.000 2.051 303 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 303 E C 1.041 177.589 176.600 -0.086 0.000 0.991 303 E CA 1.131 57.463 56.400 -0.114 0.000 0.799 303 E CB -0.036 29.610 29.700 -0.089 0.000 0.748 303 E HN 0.642 nan 8.360 nan 0.000 0.449 304 N N 1.027 119.678 118.700 -0.082 0.000 2.104 304 N HA -0.134 4.604 4.740 -0.002 0.000 0.190 304 N C 1.899 177.385 175.510 -0.039 0.000 1.024 304 N CA 0.860 53.880 53.050 -0.051 0.000 0.853 304 N CB -0.194 38.276 38.487 -0.029 0.000 1.008 304 N HN 0.158 nan 8.380 nan 0.000 0.424 305 I N 1.353 121.898 120.570 -0.042 0.000 2.226 305 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 305 I C 2.250 178.358 176.117 -0.016 0.000 1.100 305 I CA 1.059 62.349 61.300 -0.016 0.000 1.374 305 I CB -1.175 36.812 38.000 -0.022 0.000 1.057 305 I HN 0.076 nan 8.210 nan 0.000 0.413 306 Q N 1.195 120.971 119.800 -0.040 0.000 2.096 306 Q HA -0.180 4.159 4.340 -0.002 0.000 0.204 306 Q C 2.205 178.195 176.000 -0.017 0.000 0.982 306 Q CA 1.596 57.385 55.803 -0.024 0.000 0.850 306 Q CB -0.115 28.598 28.738 -0.041 0.000 0.901 306 Q HN 0.325 nan 8.270 nan 0.000 0.422 307 K N -0.139 120.249 120.400 -0.021 0.000 2.057 307 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 307 K C 2.015 178.630 176.600 0.024 0.000 1.049 307 K CA 0.794 57.075 56.287 -0.009 0.000 0.931 307 K CB -0.639 31.845 32.500 -0.028 0.000 0.714 307 K HN 0.225 nan 8.250 nan 0.000 0.440 308 L N 1.217 122.450 121.223 0.017 0.000 2.017 308 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 308 L C 2.305 179.257 176.870 0.137 0.000 1.073 308 L CA 1.589 56.472 54.840 0.072 0.000 0.745 308 L CB -0.427 41.656 42.059 0.040 0.000 0.894 308 L HN 0.104 nan 8.230 nan 0.000 0.432 309 M N -0.478 119.143 119.600 0.035 0.000 2.117 309 M HA -0.216 4.262 4.480 -0.002 0.000 0.262 309 M C 2.100 178.151 176.300 -0.415 0.000 1.065 309 M CA 2.220 57.458 55.300 -0.103 0.000 1.114 309 M CB -0.553 32.100 32.600 0.090 0.000 1.361 309 M HN 0.459 nan 8.290 nan 0.000 0.408 310 E N -0.466 119.606 120.200 -0.213 0.000 2.110 310 E HA -0.261 4.088 4.350 -0.002 0.000 0.193 310 E C 1.898 178.378 176.600 -0.200 0.000 0.988 310 E CA 1.477 57.724 56.400 -0.254 0.000 0.804 310 E CB -0.808 28.828 29.700 -0.106 0.000 0.745 310 E HN 0.684 nan 8.360 nan 0.000 0.458 311 W N 2.221 123.395 121.300 -0.211 0.000 2.358 311 W HA -0.028 4.630 4.660 -0.002 0.000 0.303 311 W C 2.296 178.747 176.519 -0.114 0.000 1.208 311 W CA 2.104 59.376 57.345 -0.123 0.000 1.274 311 W CB -0.190 29.233 29.460 -0.062 0.000 1.138 311 W HN 0.133 nan 8.180 nan 0.000 0.515 312 A N -0.011 122.718 122.820 -0.152 0.000 2.167 312 A HA -0.128 4.191 4.320 -0.002 0.000 0.214 312 A C 1.800 179.120 177.584 -0.441 0.000 1.151 312 A CA 1.170 53.048 52.037 -0.264 0.000 0.735 312 A CB -0.631 18.442 19.000 0.123 0.000 0.802 312 A HN 0.546 nan 8.150 nan 0.000 0.467 313 Q N 0.330 119.677 119.800 -0.754 0.000 2.197 313 Q HA -0.205 4.134 4.340 -0.002 0.000 0.207 313 Q C 0.345 176.190 176.000 -0.258 0.000 0.984 313 Q CA 1.456 56.796 55.803 -0.772 0.000 0.869 313 Q CB -0.151 28.117 28.738 -0.782 0.000 0.906 313 Q HN 0.898 nan 8.270 nan 0.000 0.426 314 D N -0.402 119.865 120.400 -0.221 0.000 2.643 314 D HA 0.011 4.650 4.640 -0.002 0.000 0.244 314 D C -0.011 176.313 176.300 0.039 0.000 1.257 314 D CA -0.084 53.881 54.000 -0.058 0.000 0.831 314 D CB -0.163 40.603 40.800 -0.057 0.000 1.043 314 D HN 0.019 nan 8.370 nan 0.000 0.488 315 T N -3.333 111.220 114.554 -0.002 0.000 2.923 315 T HA 0.412 4.761 4.350 -0.002 0.000 0.281 315 T C -0.474 174.181 174.700 -0.075 0.000 0.995 315 T CA -0.900 61.239 62.100 0.066 0.000 0.985 315 T CB 1.462 70.439 68.868 0.183 0.000 1.114 315 T HN 0.069 nan 8.240 nan 0.000 0.548 316 Y N 0.628 120.646 120.300 -0.470 0.000 2.327 316 Y HA 0.399 4.947 4.550 -0.002 0.000 0.336 316 Y C 0.703 176.498 175.900 -0.176 0.000 1.035 316 Y CA -0.030 57.718 58.100 -0.586 0.000 1.165 316 Y CB 0.385 38.192 38.460 -1.088 0.000 1.181 316 Y HN 1.015 nan 8.280 nan 0.000 0.494 317 S N 6.005 121.331 115.700 -0.623 0.000 3.628 317 S HA -0.133 4.336 4.470 -0.002 0.000 0.373 317 S C -1.681 172.788 174.600 -0.219 0.000 0.968 317 S CA 0.558 58.512 58.200 -0.411 0.000 1.215 317 S CB -0.813 62.220 63.200 -0.278 0.000 0.912 317 S HN 0.809 nan 8.310 nan 0.000 0.495 318 P HA -0.155 nan 4.420 nan 0.000 0.221 318 P C 1.312 178.130 177.300 -0.803 0.000 1.145 318 P CA 1.504 64.170 63.100 -0.723 0.000 0.795 318 P CB -0.113 31.433 31.700 -0.258 0.000 0.775 319 D N 0.807 120.923 120.400 -0.472 0.000 2.263 319 D HA -0.188 4.451 4.640 -0.002 0.000 0.208 319 D C 1.130 177.319 176.300 -0.185 0.000 0.971 319 D CA 0.939 54.729 54.000 -0.350 0.000 0.867 319 D CB -0.805 39.871 40.800 -0.206 0.000 0.929 319 D HN 0.313 nan 8.370 nan 0.000 0.492 320 E N -0.715 119.403 120.200 -0.137 0.000 2.437 320 E HA 0.103 4.451 4.350 -0.002 0.000 0.189 320 E C 0.321 177.048 176.600 0.212 0.000 1.054 320 E CA -0.136 56.310 56.400 0.077 0.000 0.874 320 E CB -0.061 29.719 29.700 0.133 0.000 1.011 320 E HN 0.543 nan 8.360 nan 0.000 0.474 321 F N -3.267 116.724 119.950 0.069 0.000 2.828 321 F HA 0.191 4.716 4.527 -0.002 0.000 0.368 321 F C 1.165 176.985 175.800 0.033 0.000 0.877 321 F CA -0.457 57.594 58.000 0.085 0.000 1.071 321 F CB -0.246 38.798 39.000 0.073 0.000 1.006 321 F HN -0.086 nan 8.300 nan 0.000 0.598 322 L N 0.854 121.807 121.223 -0.450 0.000 1.970 322 L HA -0.022 4.317 4.340 -0.002 0.000 0.212 322 L C 2.035 178.811 176.870 -0.157 0.000 1.071 322 L CA 2.506 57.117 54.840 -0.381 0.000 0.751 322 L CB -0.909 40.637 42.059 -0.855 0.000 0.889 322 L HN 0.327 nan 8.230 nan 0.000 0.432 323 W N -0.720 120.617 121.300 0.061 0.000 2.358 323 W HA -0.126 4.532 4.660 -0.002 0.000 0.303 323 W C 2.543 179.125 176.519 0.105 0.000 1.208 323 W CA 0.660 58.054 57.345 0.082 0.000 1.274 323 W CB -0.743 28.760 29.460 0.072 0.000 1.138 323 W HN 0.273 nan 8.180 nan 0.000 0.515 324 A N 0.236 123.268 122.820 0.353 0.000 1.940 324 A HA -0.185 4.133 4.320 -0.002 0.000 0.219 324 A C 1.859 179.576 177.584 0.221 0.000 1.176 324 A CA 2.336 54.540 52.037 0.278 0.000 0.631 324 A CB -1.173 18.030 19.000 0.340 0.000 0.814 324 A HN 0.262 nan 8.150 nan 0.000 0.446 325 T N -0.020 114.704 114.554 0.283 0.000 2.851 325 T HA 0.022 4.371 4.350 -0.002 0.000 0.262 325 T C 1.777 176.563 174.700 0.144 0.000 1.043 325 T CA 1.259 63.531 62.100 0.287 0.000 1.140 325 T CB -0.326 68.714 68.868 0.287 0.000 0.872 325 T HN 0.413 nan 8.240 nan 0.000 0.446 326 I N 1.394 122.051 120.570 0.144 0.000 2.361 326 I HA -0.164 4.004 4.170 -0.002 0.000 0.251 326 I C 2.639 178.802 176.117 0.076 0.000 1.133 326 I CA 1.015 62.377 61.300 0.103 0.000 1.413 326 I CB -0.293 37.791 38.000 0.139 0.000 1.073 326 I HN 0.191 nan 8.210 nan 0.000 0.424 327 Q N 1.199 121.046 119.800 0.078 0.000 2.437 327 Q HA -0.126 4.212 4.340 -0.002 0.000 0.210 327 Q C 1.439 177.286 176.000 -0.254 0.000 0.972 327 Q CA 1.331 57.074 55.803 -0.100 0.000 0.903 327 Q CB 0.079 28.700 28.738 -0.195 0.000 0.967 327 Q HN 0.269 nan 8.270 nan 0.000 0.486 328 R N -0.395 119.972 120.500 -0.221 0.000 2.543 328 R HA 0.329 4.668 4.340 -0.002 0.000 0.323 328 R C -0.262 175.969 176.300 -0.115 0.000 1.002 328 R CA -0.144 55.794 56.100 -0.269 0.000 1.106 328 R CB 0.283 30.187 30.300 -0.660 0.000 1.280 328 R HN 0.236 nan 8.270 nan 0.000 0.549 329 I N 3.598 124.119 120.570 -0.082 0.000 2.371 329 I HA 0.182 4.350 4.170 -0.002 0.000 0.290 329 I C -2.052 174.011 176.117 -0.091 0.000 1.028 329 I CA -2.054 59.215 61.300 -0.052 0.000 1.345 329 I CB 1.055 39.035 38.000 -0.033 0.000 1.407 329 I HN -0.341 nan 8.210 nan 0.000 0.501 330 P HA 0.030 nan 4.420 nan 0.000 0.266 330 P C 0.041 177.280 177.300 -0.102 0.000 1.195 330 P CA 0.296 63.351 63.100 -0.076 0.000 0.768 330 P CB 0.416 32.092 31.700 -0.040 0.000 0.838 331 E N -1.914 118.206 120.200 -0.134 0.000 4.153 331 E HA -0.147 4.201 4.350 -0.002 0.000 0.376 331 E C -0.250 176.084 176.600 -0.442 0.000 0.598 331 E CA 0.395 56.689 56.400 -0.177 0.000 1.343 331 E CB -1.497 28.166 29.700 -0.062 0.000 1.793 331 E HN 0.213 nan 8.360 nan 0.000 0.392 332 V N 3.090 122.704 119.914 -0.501 0.000 2.521 332 V HA 0.108 4.227 4.120 -0.002 0.000 0.286 332 V C -2.008 173.818 176.094 -0.447 0.000 1.034 332 V CA -0.726 61.111 62.300 -0.772 0.000 1.045 332 V CB 0.653 32.211 31.823 -0.443 0.000 0.974 332 V HN -0.033 nan 8.190 nan 0.000 0.480 333 P HA 0.171 nan 4.420 nan 0.000 0.263 333 P C 0.842 178.086 177.300 -0.094 0.000 1.195 333 P CA 1.249 64.236 63.100 -0.188 0.000 0.762 333 P CB 0.476 32.097 31.700 -0.131 0.000 0.799 334 G N 2.038 110.783 108.800 -0.091 0.000 2.148 334 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.254 334 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.254 334 G C 0.402 175.192 174.900 -0.183 0.000 0.981 334 G CA 0.308 45.358 45.100 -0.083 0.000 0.670 334 G HN 0.738 nan 8.290 nan 0.000 0.528 335 S N -0.630 114.951 115.700 -0.197 0.000 2.645 335 S HA 0.801 5.269 4.470 -0.002 0.000 0.266 335 S C 0.078 174.562 174.600 -0.193 0.000 1.258 335 S CA -0.595 57.414 58.200 -0.318 0.000 0.990 335 S CB 1.289 64.358 63.200 -0.219 0.000 0.967 335 S HN 0.458 nan 8.310 nan 0.000 0.556 336 F N 0.008 119.853 119.950 -0.175 0.000 2.538 336 F HA 0.527 5.053 4.527 -0.002 0.000 0.325 336 F C -2.348 173.230 175.800 -0.370 0.000 1.066 336 F CA -2.997 54.825 58.000 -0.297 0.000 0.946 336 F CB 1.473 40.348 39.000 -0.209 0.000 1.199 336 F HN 0.300 nan 8.300 nan 0.000 0.473 337 P HA -0.001 nan 4.420 nan 0.000 0.270 337 P C 0.319 177.566 177.300 -0.089 0.000 1.223 337 P CA 0.082 63.018 63.100 -0.274 0.000 0.785 337 P CB 0.728 32.169 31.700 -0.430 0.000 0.923 338 S N -0.357 115.361 115.700 0.030 0.000 2.481 338 S HA -0.062 4.407 4.470 -0.002 0.000 0.231 338 S C 1.080 175.877 174.600 0.328 0.000 0.996 338 S CA 0.198 58.505 58.200 0.179 0.000 0.942 338 S CB -0.767 62.596 63.200 0.272 0.000 0.768 338 S HN 0.515 nan 8.310 nan 0.000 0.520 339 S N 1.849 117.720 115.700 0.284 0.000 2.563 339 S HA 0.047 4.516 4.470 -0.002 0.000 0.294 339 S C 0.780 175.590 174.600 0.350 0.000 1.279 339 S CA -0.212 58.174 58.200 0.310 0.000 1.069 339 S CB -0.266 63.138 63.200 0.340 0.000 0.828 339 S HN 0.567 nan 8.310 nan 0.000 0.497 340 N N 3.339 122.200 118.700 0.267 0.000 2.573 340 N HA -0.037 4.702 4.740 -0.002 0.000 0.187 340 N C 1.391 176.987 175.510 0.143 0.000 1.107 340 N CA 0.493 53.691 53.050 0.246 0.000 0.918 340 N CB -0.001 38.599 38.487 0.187 0.000 0.966 340 N HN 0.618 nan 8.380 nan 0.000 0.448 341 K N -0.231 120.205 120.400 0.060 0.000 2.362 341 K HA -0.094 4.225 4.320 -0.002 0.000 0.200 341 K C 0.369 176.806 176.600 -0.271 0.000 1.046 341 K CA 0.868 57.070 56.287 -0.142 0.000 0.952 341 K CB 0.085 32.416 32.500 -0.281 0.000 0.753 341 K HN 0.394 nan 8.250 nan 0.000 0.466 342 Y N 0.833 121.141 120.300 0.012 0.000 2.457 342 Y HA 0.078 4.626 4.550 -0.002 0.000 0.263 342 Y C 0.042 175.926 175.900 -0.028 0.000 1.164 342 Y CA -0.753 57.303 58.100 -0.075 0.000 1.274 342 Y CB 0.187 38.599 38.460 -0.080 0.000 1.097 342 Y HN -0.090 nan 8.280 nan 0.000 0.523 343 D N 1.190 121.703 120.400 0.188 0.000 2.478 343 D HA 0.091 4.729 4.640 -0.002 0.000 0.234 343 D C -0.360 176.039 176.300 0.164 0.000 1.154 343 D CA 0.845 54.973 54.000 0.214 0.000 0.874 343 D CB 0.801 41.737 40.800 0.227 0.000 1.198 343 D HN 0.112 nan 8.370 nan 0.000 0.455 344 L N 1.628 122.982 121.223 0.218 0.000 2.376 344 L HA 0.241 4.580 4.340 -0.002 0.000 0.275 344 L C 0.525 177.531 176.870 0.227 0.000 0.987 344 L CA -0.720 54.245 54.840 0.209 0.000 0.828 344 L CB 1.692 43.911 42.059 0.266 0.000 1.249 344 L HN 0.405 nan 8.230 nan 0.000 0.409 345 S N -0.224 115.597 115.700 0.202 0.000 2.661 345 S HA 0.113 4.582 4.470 -0.002 0.000 0.265 345 S C 0.821 175.581 174.600 0.265 0.000 1.225 345 S CA -0.246 58.078 58.200 0.206 0.000 0.986 345 S CB 1.043 64.338 63.200 0.159 0.000 1.008 345 S HN 0.727 nan 8.310 nan 0.000 0.565 346 D N 0.366 120.932 120.400 0.276 0.000 2.178 346 D HA -0.144 4.495 4.640 -0.002 0.000 0.202 346 D C 1.642 178.230 176.300 0.480 0.000 0.974 346 D CA 1.063 55.274 54.000 0.351 0.000 0.841 346 D CB -0.367 40.632 40.800 0.331 0.000 0.953 346 D HN 0.370 nan 8.370 nan 0.000 0.478 347 M N 0.302 120.156 119.600 0.424 0.000 2.288 347 M HA 0.024 4.503 4.480 -0.002 0.000 0.266 347 M C 1.331 177.899 176.300 0.446 0.000 1.072 347 M CA 0.748 56.367 55.300 0.531 0.000 1.132 347 M CB -0.856 31.970 32.600 0.378 0.000 1.386 347 M HN 0.014 nan 8.290 nan 0.000 0.432 348 N N 0.641 119.532 118.700 0.318 0.000 2.416 348 N HA 0.094 4.833 4.740 -0.002 0.000 0.177 348 N C 0.522 176.224 175.510 0.320 0.000 1.036 348 N CA 0.362 53.571 53.050 0.266 0.000 0.901 348 N CB 0.051 38.640 38.487 0.170 0.000 0.976 348 N HN 0.230 nan 8.380 nan 0.000 0.444 349 A N 0.663 123.674 122.820 0.318 0.000 2.313 349 A HA 0.392 4.711 4.320 -0.002 0.000 0.261 349 A C 1.255 178.911 177.584 0.120 0.000 1.090 349 A CA -0.361 51.819 52.037 0.239 0.000 0.807 349 A CB 0.115 19.290 19.000 0.291 0.000 1.055 349 A HN 0.291 nan 8.150 nan 0.000 0.492 350 I N -2.605 117.940 120.570 -0.041 0.000 4.018 350 I HA 0.352 4.520 4.170 -0.002 0.000 0.337 350 I C 1.497 177.710 176.117 0.161 0.000 1.327 350 I CA 0.686 61.839 61.300 -0.245 0.000 1.100 350 I CB 0.049 37.794 38.000 -0.425 0.000 1.025 350 I HN 0.448 nan 8.210 nan 0.000 0.396 351 A N 1.929 124.912 122.820 0.272 0.000 1.851 351 A HA -0.012 4.307 4.320 -0.002 0.000 0.216 351 A C 1.360 179.164 177.584 0.368 0.000 1.195 351 A CA 1.374 53.584 52.037 0.289 0.000 0.622 351 A CB -0.196 18.959 19.000 0.257 0.000 0.831 351 A HN 0.529 nan 8.150 nan 0.000 0.444 352 R N -2.539 118.212 120.500 0.418 0.000 2.515 352 R HA 0.452 4.790 4.340 -0.002 0.000 0.278 352 R C -1.749 174.585 176.300 0.056 0.000 1.107 352 R CA -0.600 55.673 56.100 0.290 0.000 0.945 352 R CB 0.779 31.201 30.300 0.203 0.000 1.219 352 R HN 0.247 nan 8.270 nan 0.000 0.434 353 F N 5.527 125.360 119.950 -0.195 0.000 2.421 353 F HA 0.607 5.133 4.527 -0.002 0.000 0.358 353 F C -1.049 174.732 175.800 -0.030 0.000 1.115 353 F CA -0.254 57.516 58.000 -0.383 0.000 1.160 353 F CB 0.762 39.619 39.000 -0.239 0.000 1.123 353 F HN 0.194 nan 8.300 nan 0.000 0.508 354 V N 6.344 125.809 119.914 -0.748 0.000 2.760 354 V HA 0.347 4.466 4.120 -0.002 0.000 0.309 354 V C -0.744 174.783 176.094 -0.945 0.000 1.077 354 V CA -1.230 60.688 62.300 -0.637 0.000 0.910 354 V CB 2.188 33.833 31.823 -0.298 0.000 1.008 354 V HN 0.571 nan 8.190 nan 0.000 0.424 355 K N 3.477 123.306 120.400 -0.952 0.000 2.263 355 K HA 0.395 4.713 4.320 -0.002 0.000 0.272 355 K C -1.464 174.819 176.600 -0.529 0.000 1.033 355 K CA -0.304 55.418 56.287 -0.942 0.000 0.884 355 K CB 1.327 33.444 32.500 -0.638 0.000 1.107 355 K HN 0.573 nan 8.250 nan 0.000 0.460 356 W N 2.517 123.800 121.300 -0.029 0.000 2.361 356 W HA 0.166 4.825 4.660 -0.002 0.000 0.309 356 W C 1.568 177.960 176.519 -0.212 0.000 1.122 356 W CA -0.266 56.972 57.345 -0.178 0.000 1.208 356 W CB 1.049 30.346 29.460 -0.272 0.000 1.246 356 W HN 0.679 nan 8.180 nan 0.000 0.490 357 Q N 2.273 121.967 119.800 -0.176 0.000 2.118 357 Q HA -0.323 4.015 4.340 -0.002 0.000 0.211 357 Q C 1.576 177.480 176.000 -0.161 0.000 0.998 357 Q CA 2.627 58.244 55.803 -0.311 0.000 0.872 357 Q CB -0.314 28.023 28.738 -0.669 0.000 0.925 357 Q HN 0.763 nan 8.270 nan 0.000 0.414 358 Y N -3.047 117.249 120.300 -0.007 0.000 2.616 358 Y HA 0.077 4.626 4.550 -0.002 0.000 0.296 358 Y C 0.897 176.674 175.900 -0.205 0.000 1.154 358 Y CA 0.020 58.024 58.100 -0.159 0.000 1.325 358 Y CB -0.321 37.963 38.460 -0.293 0.000 1.007 358 Y HN 0.056 nan 8.280 nan 0.000 0.542 359 F N 0.523 120.594 119.950 0.202 0.000 2.694 359 F HA 0.234 4.760 4.527 -0.002 0.000 0.292 359 F C 0.913 176.709 175.800 -0.007 0.000 1.121 359 F CA -1.186 56.885 58.000 0.118 0.000 1.352 359 F CB -0.198 38.859 39.000 0.094 0.000 1.107 359 F HN -0.056 nan 8.300 nan 0.000 0.597 360 E N 0.363 120.746 120.200 0.306 0.000 2.437 360 E HA 0.382 4.731 4.350 -0.002 0.000 0.263 360 E C 0.639 177.306 176.600 0.111 0.000 1.030 360 E CA 0.773 57.323 56.400 0.249 0.000 0.934 360 E CB 0.336 30.204 29.700 0.280 0.000 0.943 360 E HN 0.333 nan 8.360 nan 0.000 0.444 361 G N 1.786 110.619 108.800 0.055 0.000 2.360 361 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.276 361 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.276 361 G C -1.527 173.365 174.900 -0.013 0.000 1.256 361 G CA -0.860 44.255 45.100 0.024 0.000 0.890 361 G HN 0.503 nan 8.290 nan 0.000 0.486 362 D N 0.930 121.327 120.400 -0.005 0.000 2.359 362 D HA 0.313 4.952 4.640 -0.002 0.000 0.250 362 D C 1.882 178.175 176.300 -0.013 0.000 1.264 362 D CA -0.066 53.928 54.000 -0.010 0.000 0.911 362 D CB 1.248 42.051 40.800 0.005 0.000 1.056 362 D HN 0.119 nan 8.370 nan 0.000 0.499 363 V N 3.491 123.386 119.914 -0.032 0.000 2.332 363 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 363 V C 2.311 178.428 176.094 0.039 0.000 1.055 363 V CA 2.177 64.476 62.300 -0.002 0.000 1.038 363 V CB -0.761 31.072 31.823 0.018 0.000 0.651 363 V HN 0.715 nan 8.190 nan 0.000 0.450 364 S N -0.074 115.650 115.700 0.040 0.000 2.723 364 S HA -0.053 4.416 4.470 -0.002 0.000 0.231 364 S C 1.036 175.655 174.600 0.031 0.000 0.967 364 S CA 1.209 59.435 58.200 0.044 0.000 0.958 364 S CB -0.651 62.574 63.200 0.041 0.000 0.778 364 S HN 0.661 nan 8.310 nan 0.000 0.537 365 N N -0.583 118.133 118.700 0.025 0.000 2.217 365 N HA 0.312 5.051 4.740 -0.002 0.000 0.239 365 N C 0.739 176.262 175.510 0.022 0.000 1.330 365 N CA 0.535 53.599 53.050 0.022 0.000 0.838 365 N CB 0.730 39.229 38.487 0.019 0.000 1.287 365 N HN 0.378 nan 8.380 nan 0.000 0.498 366 G N -0.745 108.068 108.800 0.022 0.000 2.284 366 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.201 366 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.201 366 G C 0.233 175.135 174.900 0.004 0.000 0.998 366 G CA -0.125 44.987 45.100 0.020 0.000 0.651 366 G HN 0.590 nan 8.290 nan 0.000 0.489 367 A N 1.481 124.294 122.820 -0.012 0.000 2.401 367 A HA 0.691 5.010 4.320 -0.002 0.000 0.259 367 A C -0.169 177.334 177.584 -0.135 0.000 1.103 367 A CA -0.379 51.618 52.037 -0.067 0.000 0.789 367 A CB 0.706 19.670 19.000 -0.059 0.000 1.035 367 A HN 0.137 nan 8.150 nan 0.000 0.491 368 P HA 0.006 nan 4.420 nan 0.000 0.233 368 P C -0.668 176.557 177.300 -0.125 0.000 1.167 368 P CA 1.312 64.251 63.100 -0.269 0.000 0.770 368 P CB -0.210 31.215 31.700 -0.458 0.000 0.837 369 Y N -5.212 115.082 120.300 -0.010 0.000 2.662 369 Y HA 0.627 5.175 4.550 -0.002 0.000 0.334 369 Y C -3.243 172.426 175.900 -0.385 0.000 1.185 369 Y CA -3.832 54.023 58.100 -0.407 0.000 1.074 369 Y CB -0.555 37.814 38.460 -0.152 0.000 1.330 369 Y HN -0.364 nan 8.280 nan 0.000 0.458 370 P HA 0.283 nan 4.420 nan 0.000 0.272 370 P C -2.638 174.654 177.300 -0.013 0.000 1.240 370 P CA -1.105 61.854 63.100 -0.235 0.000 0.791 370 P CB 0.207 31.672 31.700 -0.391 0.000 0.978 371 P HA -0.033 nan 4.420 nan 0.000 0.268 371 P C -0.201 177.130 177.300 0.052 0.000 1.208 371 P CA -0.052 63.092 63.100 0.073 0.000 0.777 371 P CB 0.208 31.941 31.700 0.053 0.000 0.875 372 c N 2.558 121.188 118.600 0.050 0.000 2.648 372 c HA 0.078 4.646 4.570 -0.002 0.000 0.415 372 c C 1.786 175.837 174.090 -0.064 0.000 1.366 372 c CA 0.534 56.818 56.329 -0.074 0.000 1.756 372 c CB -1.329 40.937 42.510 -0.407 0.000 2.549 372 c HN 0.550 nan 8.230 nan 0.000 0.597 373 S N 3.345 119.030 115.700 -0.025 0.000 2.558 373 S HA 0.160 4.628 4.470 -0.002 0.000 0.217 373 S C 1.225 175.802 174.600 -0.038 0.000 0.975 373 S CA 0.558 58.749 58.200 -0.015 0.000 0.912 373 S CB 0.241 63.451 63.200 0.016 0.000 0.776 373 S HN 1.019 nan 8.310 nan 0.000 0.526 374 G N 1.399 110.145 108.800 -0.091 0.000 3.365 374 G HA2 0.566 4.525 3.960 -0.002 0.000 0.185 374 G HA3 0.566 4.525 3.960 -0.002 0.000 0.185 374 G C -0.242 174.554 174.900 -0.174 0.000 1.565 374 G CA 0.237 45.270 45.100 -0.111 0.000 0.984 374 G HN 0.475 nan 8.290 nan 0.000 0.604 375 V N -2.917 116.855 119.914 -0.237 0.000 2.962 375 V HA 0.731 4.850 4.120 -0.002 0.000 0.313 375 V C -1.274 174.620 176.094 -0.332 0.000 1.099 375 V CA -1.182 60.986 62.300 -0.220 0.000 0.971 375 V CB 1.413 33.176 31.823 -0.100 0.000 1.028 375 V HN 0.639 nan 8.190 nan 0.000 0.430 376 H N 1.357 120.361 119.070 -0.109 0.000 2.467 376 H HA 0.812 5.367 4.556 -0.002 0.000 0.331 376 H C -0.581 174.680 175.328 -0.111 0.000 1.120 376 H CA -0.354 55.612 56.048 -0.137 0.000 1.270 376 H CB 1.938 31.640 29.762 -0.101 0.000 1.466 376 H HN 0.663 nan 8.280 nan 0.000 0.504 377 V N 4.100 124.006 119.914 -0.014 0.000 2.524 377 V HA 0.232 4.351 4.120 -0.002 0.000 0.297 377 V C 0.090 176.166 176.094 -0.029 0.000 1.035 377 V CA -0.857 61.425 62.300 -0.030 0.000 0.867 377 V CB 1.257 33.042 31.823 -0.064 0.000 1.004 377 V HN 0.903 nan 8.190 nan 0.000 0.426 378 R N 3.360 123.865 120.500 0.009 0.000 3.416 378 R HA -0.211 4.127 4.340 -0.002 0.000 0.263 378 R C 1.001 177.353 176.300 0.087 0.000 1.053 378 R CA 0.650 56.778 56.100 0.047 0.000 0.705 378 R CB -1.615 28.706 30.300 0.035 0.000 1.124 378 R HN 0.957 nan 8.270 nan 0.000 0.444 379 S N -3.389 112.345 115.700 0.057 0.000 2.929 379 S HA -0.168 4.300 4.470 -0.002 0.000 0.271 379 S C 0.381 174.912 174.600 -0.115 0.000 1.295 379 S CA 1.275 59.498 58.200 0.037 0.000 1.277 379 S CB -0.482 62.885 63.200 0.278 0.000 1.557 379 S HN 0.311 nan 8.310 nan 0.000 0.666 380 V N 1.567 121.334 119.914 -0.246 0.000 2.481 380 V HA 0.411 4.529 4.120 -0.002 0.000 0.286 380 V C 0.925 176.794 176.094 -0.375 0.000 1.042 380 V CA -0.690 61.283 62.300 -0.544 0.000 0.928 380 V CB 1.495 32.921 31.823 -0.662 0.000 0.986 380 V HN 0.607 nan 8.190 nan 0.000 0.462 381 c N 6.347 124.636 118.600 -0.519 0.000 2.576 381 c HA 0.481 5.050 4.570 -0.002 0.000 0.401 381 c C 0.320 173.867 174.090 -0.906 0.000 1.314 381 c CA -0.308 55.618 56.329 -0.671 0.000 1.855 381 c CB -0.371 41.762 42.510 -0.628 0.000 2.537 381 c HN 0.683 nan 8.230 nan 0.000 0.578 382 V N 8.812 128.321 119.914 -0.675 0.000 2.320 382 V HA 0.271 4.389 4.120 -0.002 0.000 0.265 382 V C 0.066 175.854 176.094 -0.509 0.000 1.048 382 V CA -0.282 61.657 62.300 -0.601 0.000 0.865 382 V CB -0.333 31.302 31.823 -0.313 0.000 1.043 382 V HN 0.762 nan 8.190 nan 0.000 0.474 383 F N 3.078 122.793 119.950 -0.392 0.000 2.642 383 F HA 0.369 4.895 4.527 -0.002 0.000 0.371 383 F C 1.286 177.002 175.800 -0.141 0.000 1.120 383 F CA 0.754 58.570 58.000 -0.307 0.000 1.331 383 F CB 0.098 38.810 39.000 -0.480 0.000 1.044 383 F HN 0.510 nan 8.300 nan 0.000 0.594 384 G N 0.302 109.185 108.800 0.138 0.000 2.644 384 G HA2 0.543 4.501 3.960 -0.002 0.000 0.307 384 G HA3 0.543 4.501 3.960 -0.002 0.000 0.307 384 G C 0.433 175.398 174.900 0.108 0.000 1.250 384 G CA -0.464 44.692 45.100 0.093 0.000 0.996 384 G HN 0.839 nan 8.290 nan 0.000 0.489 385 A N -0.422 122.452 122.820 0.090 0.000 2.024 385 A HA 0.063 4.382 4.320 -0.002 0.000 0.220 385 A C 2.446 180.049 177.584 0.033 0.000 1.164 385 A CA 2.356 54.433 52.037 0.066 0.000 0.643 385 A CB -0.775 18.248 19.000 0.040 0.000 0.806 385 A HN 1.177 nan 8.150 nan 0.000 0.451 386 G N -0.846 107.971 108.800 0.028 0.000 2.509 386 G HA2 -0.131 3.827 3.960 -0.002 0.000 0.218 386 G HA3 -0.131 3.827 3.960 -0.002 0.000 0.218 386 G C 0.981 175.905 174.900 0.041 0.000 1.124 386 G CA 0.966 46.078 45.100 0.021 0.000 0.776 386 G HN 0.514 nan 8.290 nan 0.000 0.547 387 D N 0.234 120.670 120.400 0.060 0.000 2.323 387 D HA 0.053 4.692 4.640 -0.002 0.000 0.209 387 D C 2.554 178.862 176.300 0.014 0.000 0.973 387 D CA -0.036 54.008 54.000 0.073 0.000 0.874 387 D CB 0.259 41.152 40.800 0.155 0.000 0.930 387 D HN 0.294 nan 8.370 nan 0.000 0.521 388 L N 0.487 121.704 121.223 -0.009 0.000 2.017 388 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 388 L C 2.617 179.452 176.870 -0.059 0.000 1.073 388 L CA 0.882 55.691 54.840 -0.052 0.000 0.745 388 L CB -0.657 41.379 42.059 -0.038 0.000 0.894 388 L HN -0.004 nan 8.230 nan 0.000 0.432 389 S N -0.647 115.040 115.700 -0.022 0.000 2.369 389 S HA -0.297 4.172 4.470 -0.002 0.000 0.225 389 S C 1.721 176.319 174.600 -0.003 0.000 1.043 389 S CA 2.016 60.201 58.200 -0.025 0.000 1.074 389 S CB -0.503 62.706 63.200 0.015 0.000 0.962 389 S HN 0.522 nan 8.310 nan 0.000 0.433 390 W N 1.494 122.730 121.300 -0.106 0.000 2.388 390 W HA -0.025 4.633 4.660 -0.003 0.000 0.294 390 W C 2.504 178.894 176.519 -0.215 0.000 1.212 390 W CA 1.762 59.042 57.345 -0.109 0.000 1.271 390 W CB -0.386 29.048 29.460 -0.043 0.000 1.126 390 W HN 0.329 nan 8.180 nan 0.000 0.535 391 M N -0.102 119.474 119.600 -0.040 0.000 2.080 391 M HA -0.255 4.224 4.480 -0.002 0.000 0.260 391 M C 1.916 177.965 176.300 -0.417 0.000 1.068 391 M CA 1.883 56.947 55.300 -0.393 0.000 1.109 391 M CB -0.699 31.688 32.600 -0.356 0.000 1.342 391 M HN 0.081 nan 8.290 nan 0.000 0.405 392 L N -0.347 120.712 121.223 -0.273 0.000 2.349 392 L HA -0.188 4.150 4.340 -0.002 0.000 0.220 392 L C 2.238 178.960 176.870 -0.248 0.000 1.130 392 L CA 0.934 55.639 54.840 -0.225 0.000 0.791 392 L CB -0.492 41.441 42.059 -0.210 0.000 0.918 392 L HN 0.336 nan 8.230 nan 0.000 0.444 393 R N -0.912 119.373 120.500 -0.357 0.000 2.297 393 R HA 0.021 4.360 4.340 -0.002 0.000 0.197 393 R C 0.402 176.464 176.300 -0.398 0.000 0.943 393 R CA -0.021 55.857 56.100 -0.369 0.000 1.038 393 R CB 0.186 30.214 30.300 -0.453 0.000 0.957 393 R HN 0.313 nan 8.270 nan 0.000 0.484 394 Q N 0.090 119.630 119.800 -0.433 0.000 2.317 394 Q HA 0.013 4.352 4.340 -0.002 0.000 0.229 394 Q C 0.941 176.907 176.000 -0.056 0.000 0.984 394 Q CA 0.316 55.943 55.803 -0.294 0.000 0.911 394 Q CB 0.589 29.147 28.738 -0.300 0.000 1.217 394 Q HN 0.497 nan 8.270 nan 0.000 0.501 395 H N -1.693 117.286 119.070 -0.152 0.000 2.539 395 H HA 0.190 4.745 4.556 -0.002 0.000 0.269 395 H C -0.175 175.060 175.328 -0.154 0.000 0.980 395 H CA -0.329 55.617 56.048 -0.169 0.000 1.152 395 H CB 0.270 29.919 29.762 -0.188 0.000 1.407 395 H HN 0.414 nan 8.280 nan 0.000 0.564 396 H N 1.166 120.375 119.070 0.233 0.000 2.836 396 H HA -0.021 4.534 4.556 -0.002 0.000 0.368 396 H C 1.283 176.633 175.328 0.036 0.000 1.164 396 H CA 0.366 56.488 56.048 0.123 0.000 1.425 396 H CB 2.018 31.955 29.762 0.292 0.000 1.414 396 H HN 0.289 nan 8.280 nan 0.000 0.614 397 L N 0.620 121.946 121.223 0.172 0.000 2.095 397 L HA 0.010 4.348 4.340 -0.002 0.000 0.204 397 L C 0.214 176.975 176.870 -0.182 0.000 1.080 397 L CA 1.195 56.053 54.840 0.030 0.000 0.759 397 L CB 0.029 42.214 42.059 0.210 0.000 0.914 397 L HN 0.269 nan 8.230 nan 0.000 0.439 398 F N -1.185 118.861 119.950 0.161 0.000 2.620 398 F HA 0.698 5.224 4.527 -0.002 0.000 0.320 398 F C 0.045 175.996 175.800 0.252 0.000 1.069 398 F CA -0.954 57.143 58.000 0.163 0.000 0.953 398 F CB 1.537 40.591 39.000 0.090 0.000 1.322 398 F HN -0.288 nan 8.300 nan 0.000 0.479 399 A N 1.539 124.686 122.820 0.545 0.000 2.469 399 A HA 0.746 5.065 4.320 -0.002 0.000 0.299 399 A C -1.503 176.462 177.584 0.635 0.000 1.098 399 A CA -0.617 51.773 52.037 0.587 0.000 0.737 399 A CB 1.951 21.307 19.000 0.593 0.000 1.312 399 A HN 0.749 nan 8.150 nan 0.000 0.414 400 N N 0.697 119.649 118.700 0.419 0.000 2.308 400 N HA 0.333 5.072 4.740 -0.002 0.000 0.283 400 N C -1.559 173.745 175.510 -0.342 0.000 1.105 400 N CA -0.336 52.781 53.050 0.111 0.000 0.840 400 N CB 1.744 40.221 38.487 -0.016 0.000 1.633 400 N HN 0.664 nan 8.380 nan 0.000 0.476 401 K N 1.516 121.476 120.400 -0.733 0.000 2.221 401 K HA 0.550 4.869 4.320 -0.002 0.000 0.243 401 K C -1.047 175.235 176.600 -0.530 0.000 0.968 401 K CA -0.508 55.542 56.287 -0.394 0.000 0.846 401 K CB 1.625 33.945 32.500 -0.299 0.000 1.141 401 K HN 0.278 nan 8.250 nan 0.000 0.434 402 F N 0.179 120.139 119.950 0.017 0.000 2.577 402 F HA 0.369 4.894 4.527 -0.003 0.000 0.318 402 F C -0.484 175.309 175.800 -0.011 0.000 1.065 402 F CA -0.574 57.458 58.000 0.053 0.000 0.929 402 F CB 2.089 41.152 39.000 0.104 0.000 1.237 402 F HN 0.402 nan 8.300 nan 0.000 0.468 403 D N 1.987 122.482 120.400 0.159 0.000 2.804 403 D HA 0.220 4.859 4.640 -0.002 0.000 0.209 403 D C -0.168 176.154 176.300 0.038 0.000 1.314 403 D CA -0.270 53.765 54.000 0.060 0.000 0.894 403 D CB 1.475 42.280 40.800 0.009 0.000 1.615 403 D HN 0.533 nan 8.370 nan 0.000 0.571 404 M N 1.360 120.962 119.600 0.004 0.000 2.686 404 M HA -0.013 4.466 4.480 -0.002 0.000 0.246 404 M C 0.266 176.554 176.300 -0.019 0.000 1.096 404 M CA 0.751 56.037 55.300 -0.022 0.000 1.076 404 M CB 0.237 32.803 32.600 -0.056 0.000 1.504 404 M HN 0.224 nan 8.290 nan 0.000 0.524 405 D N -0.666 119.728 120.400 -0.010 0.000 2.367 405 D HA 0.042 4.681 4.640 -0.002 0.000 0.207 405 D C 1.833 178.149 176.300 0.027 0.000 1.034 405 D CA 0.654 54.651 54.000 -0.006 0.000 0.861 405 D CB 0.642 41.433 40.800 -0.015 0.000 0.943 405 D HN 0.194 nan 8.370 nan 0.000 0.515 406 V N -0.079 119.853 119.914 0.031 0.000 2.627 406 V HA 0.078 4.196 4.120 -0.002 0.000 0.239 406 V C 0.366 176.503 176.094 0.071 0.000 1.077 406 V CA 0.530 62.850 62.300 0.034 0.000 1.103 406 V CB 0.587 32.407 31.823 -0.005 0.000 0.802 406 V HN -0.025 nan 8.190 nan 0.000 0.482 407 D N -1.001 119.446 120.400 0.078 0.000 2.351 407 D HA 0.234 4.873 4.640 -0.002 0.000 0.235 407 D C -2.481 173.859 176.300 0.066 0.000 1.331 407 D CA -1.118 52.947 54.000 0.108 0.000 0.959 407 D CB 2.107 42.976 40.800 0.115 0.000 1.432 407 D HN 0.038 nan 8.370 nan 0.000 0.544 408 P HA 0.029 nan 4.420 nan 0.000 0.223 408 P C 1.264 178.419 177.300 -0.242 0.000 1.151 408 P CA 0.535 63.541 63.100 -0.157 0.000 0.787 408 P CB 0.087 31.674 31.700 -0.189 0.000 0.788 409 F N -0.041 119.910 119.950 0.003 0.000 2.325 409 F HA 0.011 4.536 4.527 -0.002 0.000 0.299 409 F C 2.387 178.161 175.800 -0.042 0.000 1.090 409 F CA 0.863 58.838 58.000 -0.042 0.000 1.392 409 F CB -1.398 37.554 39.000 -0.079 0.000 1.053 409 F HN -0.099 nan 8.300 nan 0.000 0.521 410 A N 0.550 123.460 122.820 0.150 0.000 1.877 410 A HA -0.138 4.180 4.320 -0.002 0.000 0.216 410 A C 2.258 179.837 177.584 -0.008 0.000 1.186 410 A CA 1.649 53.768 52.037 0.137 0.000 0.620 410 A CB -0.978 18.174 19.000 0.254 0.000 0.822 410 A HN 0.366 nan 8.150 nan 0.000 0.443 411 I N -1.068 119.413 120.570 -0.149 0.000 2.233 411 I HA -0.232 3.936 4.170 -0.002 0.000 0.243 411 I C 2.753 178.615 176.117 -0.425 0.000 1.093 411 I CA 1.634 62.596 61.300 -0.563 0.000 1.380 411 I CB -0.357 37.304 38.000 -0.564 0.000 1.067 411 I HN 0.376 nan 8.210 nan 0.000 0.413 412 Q N 0.861 120.539 119.800 -0.204 0.000 2.061 412 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 412 Q C 2.336 178.313 176.000 -0.039 0.000 0.984 412 Q CA 2.279 58.021 55.803 -0.102 0.000 0.846 412 Q CB -0.642 28.072 28.738 -0.041 0.000 0.902 412 Q HN 0.516 nan 8.270 nan 0.000 0.421 413 c N -0.367 118.233 118.600 0.000 0.000 2.429 413 c HA -0.069 4.500 4.570 -0.002 0.000 0.277 413 c C 2.568 176.664 174.090 0.010 0.000 1.262 413 c CA 0.675 57.014 56.329 0.017 0.000 1.733 413 c CB -1.239 41.283 42.510 0.020 0.000 2.010 413 c HN 0.623 nan 8.230 nan 0.000 0.483 414 L N 1.374 122.572 121.223 -0.041 0.000 2.027 414 L HA -0.088 4.251 4.340 -0.002 0.000 0.206 414 L C 2.115 179.041 176.870 0.094 0.000 1.074 414 L CA 2.234 57.076 54.840 0.003 0.000 0.745 414 L CB -1.013 40.985 42.059 -0.101 0.000 0.898 414 L HN 0.235 nan 8.230 nan 0.000 0.433 415 D N -0.513 119.907 120.400 0.034 0.000 2.104 415 D HA -0.224 4.414 4.640 -0.002 0.000 0.194 415 D C 2.039 178.373 176.300 0.058 0.000 0.994 415 D CA 1.706 55.782 54.000 0.127 0.000 0.830 415 D CB 0.038 40.872 40.800 0.058 0.000 0.959 415 D HN 0.543 nan 8.370 nan 0.000 0.452 416 E N -0.907 119.314 120.200 0.035 0.000 2.077 416 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 416 E C 2.191 178.810 176.600 0.032 0.000 0.989 416 E CA 0.848 57.261 56.400 0.022 0.000 0.800 416 E CB -0.358 29.358 29.700 0.026 0.000 0.746 416 E HN 0.536 nan 8.360 nan 0.000 0.452 417 H N 1.442 120.497 119.070 -0.026 0.000 2.319 417 H HA -0.116 4.439 4.556 -0.003 0.000 0.299 417 H C 2.173 177.477 175.328 -0.040 0.000 1.092 417 H CA 1.368 57.397 56.048 -0.032 0.000 1.302 417 H CB -0.049 29.693 29.762 -0.033 0.000 1.373 417 H HN 0.121 nan 8.280 nan 0.000 0.497 418 L N 0.265 121.429 121.223 -0.098 0.000 2.056 418 L HA -0.158 4.180 4.340 -0.002 0.000 0.207 418 L C 2.998 179.768 176.870 -0.166 0.000 1.078 418 L CA 1.253 55.991 54.840 -0.170 0.000 0.749 418 L CB -0.375 41.647 42.059 -0.062 0.000 0.901 418 L HN 0.180 nan 8.230 nan 0.000 0.433 419 R N 0.995 121.428 120.500 -0.111 0.000 2.070 419 R HA -0.198 4.141 4.340 -0.002 0.000 0.233 419 R C 2.368 178.597 176.300 -0.120 0.000 1.137 419 R CA 1.851 57.886 56.100 -0.108 0.000 0.945 419 R CB -0.561 29.688 30.300 -0.085 0.000 0.845 419 R HN 0.205 nan 8.270 nan 0.000 0.430 420 R N 0.350 120.777 120.500 -0.121 0.000 2.091 420 R HA -0.149 4.190 4.340 -0.002 0.000 0.238 420 R C 2.200 178.410 176.300 -0.149 0.000 1.136 420 R CA 2.115 58.146 56.100 -0.116 0.000 0.959 420 R CB -0.314 29.930 30.300 -0.093 0.000 0.856 420 R HN 0.253 nan 8.270 nan 0.000 0.437 421 K N -0.243 120.015 120.400 -0.237 0.000 2.057 421 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 421 K C 1.908 178.412 176.600 -0.159 0.000 1.049 421 K CA 1.458 57.599 56.287 -0.243 0.000 0.931 421 K CB -0.142 32.121 32.500 -0.395 0.000 0.714 421 K HN 0.315 nan 8.250 nan 0.000 0.440 422 A N 0.887 123.619 122.820 -0.147 0.000 1.929 422 A HA -0.054 4.264 4.320 -0.002 0.000 0.216 422 A C 1.985 179.518 177.584 -0.085 0.000 1.176 422 A CA 0.986 52.958 52.037 -0.108 0.000 0.628 422 A CB -0.409 18.528 19.000 -0.105 0.000 0.816 422 A HN 0.294 nan 8.150 nan 0.000 0.444 423 L N -0.106 121.065 121.223 -0.086 0.000 2.291 423 L HA -0.043 4.296 4.340 -0.002 0.000 0.214 423 L C 1.045 177.882 176.870 -0.056 0.000 1.120 423 L CA 0.073 54.872 54.840 -0.068 0.000 0.799 423 L CB -0.582 41.433 42.059 -0.074 0.000 0.925 423 L HN 0.446 nan 8.230 nan 0.000 0.446 424 E N 0.000 120.162 120.200 -0.064 0.000 2.725 424 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 424 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 424 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 424 E HN 0.000 nan 8.360 nan 0.000 0.440