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 2rf7_1_B DATA FIRST_RESID 37 DATA SEQUENCE TVEAKNETFA PQHPDQYLSW KATSEQSERV DALAEDPRLV ILWAGYPFSR DATA SEQUENCE DYNKPRGHAF AVTDVRETLR TGAPKNAEDG PLPMACWSCK SPDVARLIQK DATA SEQUENCE DGEDGYFHGK WARGGPEIVN NLGCADCHNT ASPEFAKGKP ELTLSRPYAA DATA SEQUENCE RAMEAIGKPF EKAGRFDQQS MVCGQCHVEY YFDGKNKAVK FPWDDGMKVE DATA SEQUENCE NMEQYYDKIA FSDWTNSLSK TPMLKAEHPE YETWTAGIHG KNNVTCIDCH DATA SEQUENCE MPKVQNAEGK LYTDHKIGNP FDNFAQTCAN CHTQDKAALQ KVVAERKQSI DATA SEQUENCE NDLKIKVEDQ LVHAHFEAKA ALDAGATEAE MKPIQDDIRH AQWRWDLAIA DATA SEQUENCE SHGIHMHAPE EGLRMLGTAM DKAADARTKL ARLLATKGIT HEIQIPDIST DATA SEQUENCE KEKAQQAIGL NMEQIKAEKQ DFIKTVIPQW EEQARKNGLL S 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.689 174.700 -0.018 0.000 1.109 37 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 37 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 38 V N 2.511 122.401 119.914 -0.040 0.000 2.599 38 V HA 0.601 4.744 4.120 0.038 0.000 0.300 38 V C 0.005 176.097 176.094 -0.004 0.000 1.034 38 V CA 0.261 62.538 62.300 -0.038 0.000 1.115 38 V CB 0.993 32.769 31.823 -0.080 0.000 0.934 38 V HN 0.533 nan 8.190 nan 0.000 0.485 39 E N 5.490 125.726 120.200 0.061 0.000 2.063 39 E HA 0.637 5.010 4.350 0.038 0.000 0.265 39 E C 0.489 177.156 176.600 0.112 0.000 0.919 39 E CA 0.246 56.699 56.400 0.089 0.000 0.756 39 E CB 0.932 30.724 29.700 0.154 0.000 1.120 39 E HN 0.881 nan 8.360 nan 0.000 0.414 40 A N 5.186 128.024 122.820 0.031 0.000 2.169 40 A HA 0.031 4.374 4.320 0.038 0.000 0.212 40 A C 0.452 178.067 177.584 0.052 0.000 1.153 40 A CA 0.266 52.320 52.037 0.028 0.000 0.756 40 A CB -0.075 18.911 19.000 -0.023 0.000 0.813 40 A HN 0.436 nan 8.150 nan 0.000 0.471 41 K N 1.774 122.191 120.400 0.029 0.000 2.220 41 K HA 0.146 4.489 4.320 0.038 0.000 0.283 41 K C -0.127 176.499 176.600 0.044 0.000 1.098 41 K CA -0.398 55.904 56.287 0.025 0.000 0.928 41 K CB 0.331 32.814 32.500 -0.028 0.000 1.214 41 K HN 0.281 nan 8.250 nan 0.000 0.442 42 N N 2.754 121.533 118.700 0.132 0.000 2.166 42 N HA -0.194 4.569 4.740 0.038 0.000 0.186 42 N C 1.410 177.053 175.510 0.221 0.000 1.019 42 N CA 1.186 54.335 53.050 0.166 0.000 0.856 42 N CB 0.149 38.611 38.487 -0.042 0.000 0.993 42 N HN 0.632 nan 8.380 nan 0.000 0.426 43 E N 0.986 121.300 120.200 0.190 0.000 2.267 43 E HA -0.145 4.228 4.350 0.038 0.000 0.197 43 E C 1.162 177.628 176.600 -0.223 0.000 0.998 43 E CA 0.995 57.389 56.400 -0.011 0.000 0.830 43 E CB -0.982 28.739 29.700 0.035 0.000 0.751 43 E HN 0.202 nan 8.360 nan 0.000 0.491 44 T N 0.794 115.184 114.554 -0.274 0.000 2.778 44 T HA -0.136 4.237 4.350 0.038 0.000 0.269 44 T C 1.061 175.435 174.700 -0.544 0.000 1.050 44 T CA 1.557 63.363 62.100 -0.490 0.000 1.137 44 T CB -0.317 68.082 68.868 -0.781 0.000 0.860 44 T HN 0.217 nan 8.240 nan 0.000 0.468 45 F N 0.729 120.640 119.950 -0.064 0.000 2.776 45 F HA 0.474 5.024 4.527 0.039 0.000 0.300 45 F C 2.231 177.962 175.800 -0.114 0.000 1.116 45 F CA -0.520 57.487 58.000 0.012 0.000 1.375 45 F CB -0.724 38.371 39.000 0.158 0.000 1.109 45 F HN 0.088 nan 8.300 nan 0.000 0.585 46 A N 1.591 124.233 122.820 -0.296 0.000 1.883 46 A HA -0.151 4.192 4.320 0.038 0.000 0.217 46 A C 0.043 177.463 177.584 -0.274 0.000 1.186 46 A CA 1.744 53.428 52.037 -0.590 0.000 0.624 46 A CB -2.002 16.289 19.000 -1.182 0.000 0.822 46 A HN 0.202 nan 8.150 nan 0.000 0.444 47 P HA -0.137 nan 4.420 nan 0.000 0.219 47 P C 1.417 178.588 177.300 -0.215 0.000 1.150 47 P CA 1.625 64.612 63.100 -0.188 0.000 0.814 47 P CB -0.029 31.569 31.700 -0.170 0.000 0.787 48 Q N -0.209 119.423 119.800 -0.280 0.000 2.187 48 Q HA -0.100 4.263 4.340 0.038 0.000 0.199 48 Q C 0.241 175.811 176.000 -0.718 0.000 0.957 48 Q CA 1.335 56.830 55.803 -0.514 0.000 0.857 48 Q CB -0.496 27.859 28.738 -0.638 0.000 0.929 48 Q HN 0.398 nan 8.270 nan 0.000 0.453 49 H N -0.533 118.465 119.070 -0.120 0.000 2.386 49 H HA 0.228 4.807 4.556 0.039 0.000 0.232 49 H C -1.985 173.294 175.328 -0.082 0.000 1.416 49 H CA -1.676 54.284 56.048 -0.147 0.000 1.285 49 H CB 1.015 30.651 29.762 -0.210 0.000 1.625 49 H HN 0.227 nan 8.280 nan 0.000 0.521 50 P HA -0.146 nan 4.420 nan 0.000 0.219 50 P C 0.661 177.946 177.300 -0.025 0.000 1.150 50 P CA 1.083 64.183 63.100 -0.000 0.000 0.814 50 P CB 0.703 32.371 31.700 -0.054 0.000 0.787 51 D N 0.118 120.405 120.400 -0.189 0.000 2.117 51 D HA -0.144 4.519 4.640 0.038 0.000 0.198 51 D C 2.129 178.277 176.300 -0.253 0.000 0.982 51 D CA 1.270 54.995 54.000 -0.459 0.000 0.828 51 D CB -0.372 39.760 40.800 -1.114 0.000 0.967 51 D HN 0.197 nan 8.370 nan 0.000 0.464 52 Q N -0.363 119.346 119.800 -0.152 0.000 2.083 52 Q HA -0.103 4.260 4.340 0.038 0.000 0.198 52 Q C 1.991 177.961 176.000 -0.050 0.000 0.969 52 Q CA 0.709 56.380 55.803 -0.219 0.000 0.838 52 Q CB -0.544 27.893 28.738 -0.502 0.000 0.900 52 Q HN 0.389 nan 8.270 nan 0.000 0.436 53 Y N 0.852 121.133 120.300 -0.032 0.000 2.081 53 Y HA -0.261 4.311 4.550 0.038 0.000 0.280 53 Y C 1.666 177.736 175.900 0.284 0.000 1.163 53 Y CA 1.664 59.840 58.100 0.126 0.000 1.135 53 Y CB -0.145 38.367 38.460 0.086 0.000 0.970 53 Y HN 0.043 nan 8.280 nan 0.000 0.498 54 L N -0.492 120.890 121.223 0.265 0.000 2.093 54 L HA -0.206 4.157 4.340 0.038 0.000 0.208 54 L C 2.664 179.616 176.870 0.136 0.000 1.085 54 L CA 1.546 56.500 54.840 0.190 0.000 0.755 54 L CB -0.784 41.375 42.059 0.167 0.000 0.904 54 L HN 0.341 nan 8.230 nan 0.000 0.435 55 S N -1.139 114.673 115.700 0.187 0.000 2.387 55 S HA -0.229 4.264 4.470 0.038 0.000 0.226 55 S C 1.687 176.425 174.600 0.229 0.000 1.026 55 S CA 0.480 58.816 58.200 0.227 0.000 0.972 55 S CB -0.934 62.475 63.200 0.350 0.000 0.814 55 S HN 0.592 nan 8.310 nan 0.000 0.477 56 W N 2.722 124.063 121.300 0.068 0.000 2.335 56 W HA -0.083 4.599 4.660 0.037 0.000 0.311 56 W C 2.260 178.737 176.519 -0.069 0.000 1.213 56 W CA 1.751 59.124 57.345 0.047 0.000 1.274 56 W CB -0.285 29.176 29.460 0.002 0.000 1.148 56 W HN 0.256 nan 8.180 nan 0.000 0.498 57 K N 0.148 120.416 120.400 -0.221 0.000 2.147 57 K HA -0.121 4.222 4.320 0.038 0.000 0.205 57 K C 2.106 178.499 176.600 -0.345 0.000 1.049 57 K CA 1.375 57.349 56.287 -0.521 0.000 0.936 57 K CB -0.484 31.847 32.500 -0.282 0.000 0.722 57 K HN 0.164 nan 8.250 nan 0.000 0.446 58 A N 0.727 123.456 122.820 -0.153 0.000 2.172 58 A HA -0.110 4.233 4.320 0.038 0.000 0.216 58 A C 1.872 179.402 177.584 -0.092 0.000 1.154 58 A CA 1.753 53.743 52.037 -0.078 0.000 0.701 58 A CB -0.941 18.066 19.000 0.012 0.000 0.789 58 A HN 0.599 nan 8.150 nan 0.000 0.465 59 T N -1.250 113.203 114.554 -0.169 0.000 2.946 59 T HA -0.197 4.176 4.350 0.038 0.000 0.271 59 T C 1.867 176.509 174.700 -0.096 0.000 1.104 59 T CA 1.784 63.808 62.100 -0.128 0.000 1.114 59 T CB -0.977 67.792 68.868 -0.166 0.000 0.867 59 T HN 0.769 nan 8.240 nan 0.000 0.513 60 S N 1.831 117.397 115.700 -0.223 0.000 2.440 60 S HA -0.180 4.313 4.470 0.038 0.000 0.240 60 S C 1.760 176.444 174.600 0.141 0.000 1.014 60 S CA 1.210 59.288 58.200 -0.204 0.000 0.980 60 S CB -0.591 62.455 63.200 -0.256 0.000 0.775 60 S HN 0.772 nan 8.310 nan 0.000 0.499 61 E N 1.107 121.358 120.200 0.086 0.000 2.274 61 E HA -0.034 4.338 4.350 0.038 0.000 0.194 61 E C 0.612 177.291 176.600 0.132 0.000 0.996 61 E CA 0.507 56.970 56.400 0.106 0.000 0.840 61 E CB -0.134 29.602 29.700 0.059 0.000 0.772 61 E HN 0.706 nan 8.360 nan 0.000 0.491 62 Q N 0.892 120.791 119.800 0.165 0.000 3.027 62 Q HA 0.084 4.447 4.340 0.038 0.000 0.260 62 Q C 0.514 176.599 176.000 0.143 0.000 1.379 62 Q CA -0.176 55.705 55.803 0.129 0.000 1.038 62 Q CB 0.472 29.269 28.738 0.098 0.000 1.578 62 Q HN 0.116 nan 8.270 nan 0.000 0.571 63 S N -0.623 115.093 115.700 0.026 0.000 2.512 63 S HA 0.016 4.509 4.470 0.038 0.000 0.216 63 S C 0.567 174.971 174.600 -0.327 0.000 1.006 63 S CA -0.444 57.598 58.200 -0.264 0.000 0.915 63 S CB 0.283 63.421 63.200 -0.104 0.000 0.824 63 S HN 0.543 nan 8.310 nan 0.000 0.497 64 E N 2.122 122.226 120.200 -0.162 0.000 2.351 64 E HA 0.085 4.458 4.350 0.038 0.000 0.266 64 E C -0.350 176.153 176.600 -0.162 0.000 1.031 64 E CA -0.139 56.177 56.400 -0.140 0.000 0.911 64 E CB 0.423 30.075 29.700 -0.079 0.000 0.986 64 E HN 0.278 nan 8.360 nan 0.000 0.446 65 R N 4.571 124.971 120.500 -0.167 0.000 2.278 65 R HA 0.231 4.594 4.340 0.038 0.000 0.322 65 R C -1.251 174.983 176.300 -0.111 0.000 1.058 65 R CA -0.559 55.451 56.100 -0.150 0.000 0.991 65 R CB 0.772 30.971 30.300 -0.168 0.000 1.140 65 R HN 0.296 nan 8.270 nan 0.000 0.518 66 V N 3.784 123.632 119.914 -0.111 0.000 2.461 66 V HA 0.024 4.167 4.120 0.038 0.000 0.275 66 V C 0.306 176.343 176.094 -0.095 0.000 1.047 66 V CA -0.431 61.814 62.300 -0.092 0.000 0.955 66 V CB 1.247 33.013 31.823 -0.095 0.000 0.988 66 V HN 0.620 nan 8.190 nan 0.000 0.471 67 D N 4.143 124.509 120.400 -0.057 0.000 2.342 67 D HA 0.273 4.936 4.640 0.038 0.000 0.260 67 D C 0.852 177.150 176.300 -0.003 0.000 1.278 67 D CA 0.327 54.308 54.000 -0.031 0.000 0.910 67 D CB 1.728 42.526 40.800 -0.003 0.000 1.079 67 D HN 0.605 nan 8.370 nan 0.000 0.496 68 A N 4.564 127.376 122.820 -0.014 0.000 1.970 68 A HA -0.060 4.283 4.320 0.038 0.000 0.216 68 A C 2.302 180.013 177.584 0.211 0.000 1.170 68 A CA 0.545 52.631 52.037 0.082 0.000 0.645 68 A CB -0.275 18.732 19.000 0.012 0.000 0.816 68 A HN 0.703 nan 8.150 nan 0.000 0.447 69 L N -0.764 120.604 121.223 0.242 0.000 2.083 69 L HA -0.184 4.179 4.340 0.038 0.000 0.209 69 L C 3.039 179.986 176.870 0.128 0.000 1.083 69 L CA 1.028 56.002 54.840 0.225 0.000 0.752 69 L CB -0.591 41.605 42.059 0.229 0.000 0.899 69 L HN 0.443 nan 8.230 nan 0.000 0.433 70 A N -0.017 122.857 122.820 0.092 0.000 1.898 70 A HA -0.238 4.105 4.320 0.038 0.000 0.216 70 A C 2.295 179.912 177.584 0.054 0.000 1.181 70 A CA 1.674 53.746 52.037 0.058 0.000 0.620 70 A CB -0.459 18.563 19.000 0.037 0.000 0.819 70 A HN 0.471 nan 8.150 nan 0.000 0.442 71 E N -0.732 119.505 120.200 0.062 0.000 2.150 71 E HA -0.190 4.183 4.350 0.038 0.000 0.193 71 E C -0.419 176.224 176.600 0.071 0.000 0.985 71 E CA 1.212 57.648 56.400 0.059 0.000 0.814 71 E CB 0.075 29.811 29.700 0.060 0.000 0.752 71 E HN 0.385 nan 8.360 nan 0.000 0.466 72 D N -0.820 119.637 120.400 0.094 0.000 2.364 72 D HA 0.174 4.837 4.640 0.038 0.000 0.251 72 D C -2.258 174.081 176.300 0.064 0.000 1.282 72 D CA -2.181 51.867 54.000 0.081 0.000 0.927 72 D CB 1.458 42.328 40.800 0.116 0.000 1.267 72 D HN -0.101 nan 8.370 nan 0.000 0.531 73 P HA -0.043 nan 4.420 nan 0.000 0.225 73 P C 1.202 178.500 177.300 -0.004 0.000 1.148 73 P CA 0.636 63.756 63.100 0.033 0.000 0.779 73 P CB 0.315 32.032 31.700 0.028 0.000 0.780 74 R N -0.315 120.163 120.500 -0.037 0.000 2.117 74 R HA -0.115 4.248 4.340 0.038 0.000 0.243 74 R C 2.206 178.391 176.300 -0.192 0.000 1.143 74 R CA 1.156 57.195 56.100 -0.102 0.000 0.968 74 R CB -1.255 28.966 30.300 -0.131 0.000 0.863 74 R HN 0.248 nan 8.270 nan 0.000 0.444 75 L N 0.311 121.407 121.223 -0.211 0.000 2.089 75 L HA -0.237 4.126 4.340 0.038 0.000 0.213 75 L C 2.321 179.021 176.870 -0.284 0.000 1.079 75 L CA 1.125 55.694 54.840 -0.452 0.000 0.758 75 L CB -0.664 41.190 42.059 -0.342 0.000 0.891 75 L HN 0.072 nan 8.230 nan 0.000 0.433 76 V N -0.154 119.734 119.914 -0.044 0.000 2.343 76 V HA -0.272 3.871 4.120 0.038 0.000 0.247 76 V C 2.439 178.537 176.094 0.007 0.000 1.051 76 V CA 1.401 63.737 62.300 0.060 0.000 1.036 76 V CB -0.364 31.504 31.823 0.074 0.000 0.654 76 V HN 0.275 nan 8.190 nan 0.000 0.451 77 I N -0.060 120.473 120.570 -0.062 0.000 2.142 77 I HA -0.208 3.985 4.170 0.038 0.000 0.240 77 I C 2.371 178.356 176.117 -0.220 0.000 1.078 77 I CA 1.749 62.977 61.300 -0.120 0.000 1.343 77 I CB -1.304 36.650 38.000 -0.076 0.000 1.046 77 I HN 0.264 nan 8.210 nan 0.000 0.405 78 L N -1.190 119.869 121.223 -0.273 0.000 2.131 78 L HA -0.169 4.194 4.340 0.038 0.000 0.210 78 L C 1.645 178.534 176.870 0.032 0.000 1.092 78 L CA 0.993 55.663 54.840 -0.282 0.000 0.759 78 L CB -0.508 41.233 42.059 -0.530 0.000 0.903 78 L HN 0.378 nan 8.230 nan 0.000 0.435 79 W N 0.586 121.939 121.300 0.088 0.000 3.102 79 W HA 0.421 5.106 4.660 0.040 0.000 0.401 79 W C 0.794 177.336 176.519 0.037 0.000 1.070 79 W CA -1.401 55.986 57.345 0.070 0.000 1.921 79 W CB -0.922 28.514 29.460 -0.040 0.000 1.118 79 W HN -0.079 nan 8.180 nan 0.000 0.647 80 A N 0.611 123.568 122.820 0.227 0.000 2.566 80 A HA 0.382 4.725 4.320 0.038 0.000 0.245 80 A C 1.534 179.291 177.584 0.290 0.000 1.056 80 A CA 1.658 53.786 52.037 0.151 0.000 0.757 80 A CB -0.355 18.642 19.000 -0.006 0.000 0.979 80 A HN 0.990 nan 8.150 nan 0.000 0.508 81 G N 0.426 109.335 108.800 0.180 0.000 2.175 81 G HA2 -0.237 3.746 3.960 0.038 0.000 0.244 81 G HA3 -0.237 3.746 3.960 0.038 0.000 0.244 81 G C -0.066 174.899 174.900 0.108 0.000 0.982 81 G CA 0.618 45.847 45.100 0.216 0.000 0.641 81 G HN 1.332 nan 8.290 nan 0.000 0.527 82 Y N 0.380 120.459 120.300 -0.369 0.000 2.509 82 Y HA 0.603 5.174 4.550 0.036 0.000 0.341 82 Y C -1.628 174.087 175.900 -0.309 0.000 1.038 82 Y CA -2.034 55.676 58.100 -0.650 0.000 1.089 82 Y CB 2.004 39.523 38.460 -1.569 0.000 1.241 82 Y HN -0.064 nan 8.280 nan 0.000 0.468 83 P HA -0.186 nan 4.420 nan 0.000 0.217 83 P C 1.303 178.409 177.300 -0.324 0.000 1.148 83 P CA 1.704 64.539 63.100 -0.441 0.000 0.828 83 P CB -0.000 31.361 31.700 -0.565 0.000 0.783 84 F N 0.419 120.083 119.950 -0.477 0.000 2.307 84 F HA -0.178 4.372 4.527 0.038 0.000 0.301 84 F C 2.345 178.191 175.800 0.076 0.000 1.076 84 F CA 1.778 59.586 58.000 -0.320 0.000 1.383 84 F CB -1.179 37.288 39.000 -0.889 0.000 1.055 84 F HN 0.018 nan 8.300 nan 0.000 0.526 85 S N -0.153 115.696 115.700 0.249 0.000 2.481 85 S HA -0.075 4.418 4.470 0.038 0.000 0.231 85 S C 1.894 176.575 174.600 0.136 0.000 0.996 85 S CA 0.338 58.690 58.200 0.253 0.000 0.942 85 S CB -0.325 62.983 63.200 0.181 0.000 0.768 85 S HN 0.417 nan 8.310 nan 0.000 0.520 86 R N 0.793 121.322 120.500 0.047 0.000 2.090 86 R HA 0.285 4.648 4.340 0.038 0.000 0.219 86 R C -0.330 175.981 176.300 0.018 0.000 1.100 86 R CA 0.938 57.040 56.100 0.003 0.000 0.991 86 R CB -0.112 30.147 30.300 -0.069 0.000 0.893 86 R HN 0.368 nan 8.270 nan 0.000 0.443 87 D N -1.114 119.290 120.400 0.006 0.000 2.871 87 D HA 0.161 4.824 4.640 0.038 0.000 0.209 87 D C -2.084 174.249 176.300 0.056 0.000 1.292 87 D CA -0.583 53.423 54.000 0.009 0.000 0.869 87 D CB 1.137 41.890 40.800 -0.078 0.000 1.663 87 D HN -0.060 nan 8.370 nan 0.000 0.557 88 Y N 3.591 123.896 120.300 0.008 0.000 2.298 88 Y HA 0.440 5.013 4.550 0.038 0.000 0.322 88 Y C -1.658 174.311 175.900 0.115 0.000 1.138 88 Y CA -0.683 57.456 58.100 0.064 0.000 1.127 88 Y CB 0.858 39.513 38.460 0.325 0.000 1.178 88 Y HN 0.217 nan 8.280 nan 0.000 0.428 89 N N 4.827 123.350 118.700 -0.295 0.000 2.404 89 N HA 0.409 5.172 4.740 0.038 0.000 0.297 89 N C -0.992 174.255 175.510 -0.438 0.000 1.163 89 N CA -0.880 51.987 53.050 -0.306 0.000 0.864 89 N CB 1.825 40.219 38.487 -0.154 0.000 1.247 89 N HN 0.557 nan 8.380 nan 0.000 0.510 90 K N 1.118 121.303 120.400 -0.359 0.000 2.276 90 K HA 0.216 4.559 4.320 0.038 0.000 0.259 90 K C -1.988 174.489 176.600 -0.204 0.000 1.001 90 K CA -0.897 55.142 56.287 -0.413 0.000 0.927 90 K CB -0.076 32.158 32.500 -0.442 0.000 0.969 90 K HN 0.403 nan 8.250 nan 0.000 0.490 91 P HA 0.089 nan 4.420 nan 0.000 0.274 91 P C -0.749 176.548 177.300 -0.005 0.000 1.237 91 P CA -0.159 62.950 63.100 0.015 0.000 0.793 91 P CB 0.756 32.529 31.700 0.121 0.000 0.977 92 R N -0.406 120.120 120.500 0.043 0.000 3.236 92 R HA 0.721 5.084 4.340 0.038 0.000 0.234 92 R C 0.318 176.707 176.300 0.147 0.000 1.541 92 R CA -1.035 55.097 56.100 0.054 0.000 1.038 92 R CB -0.378 29.899 30.300 -0.038 0.000 1.587 92 R HN 0.372 nan 8.270 nan 0.000 0.515 93 G N -0.432 108.504 108.800 0.226 0.000 2.474 93 G HA2 -0.028 3.955 3.960 0.038 0.000 0.233 93 G HA3 -0.028 3.955 3.960 0.038 0.000 0.233 93 G C 0.126 175.148 174.900 0.204 0.000 1.278 93 G CA -0.122 45.086 45.100 0.180 0.000 0.861 93 G HN 0.734 nan 8.290 nan 0.000 0.567 94 H N 1.649 120.740 119.070 0.034 0.000 2.426 94 H HA -0.217 4.362 4.556 0.039 0.000 0.298 94 H C 2.779 178.045 175.328 -0.103 0.000 1.107 94 H CA 0.989 57.036 56.048 -0.001 0.000 1.298 94 H CB 0.283 30.040 29.762 -0.009 0.000 1.377 94 H HN 0.602 nan 8.280 nan 0.000 0.519 95 A N 0.533 123.244 122.820 -0.181 0.000 2.076 95 A HA -0.171 4.172 4.320 0.038 0.000 0.220 95 A C 1.414 178.710 177.584 -0.480 0.000 1.160 95 A CA 1.291 53.037 52.037 -0.484 0.000 0.653 95 A CB -0.538 17.994 19.000 -0.781 0.000 0.801 95 A HN 0.334 nan 8.150 nan 0.000 0.455 96 F N -1.068 118.901 119.950 0.032 0.000 2.727 96 F HA 0.358 4.907 4.527 0.037 0.000 0.302 96 F C 2.283 178.141 175.800 0.096 0.000 1.097 96 F CA -0.086 57.948 58.000 0.058 0.000 1.330 96 F CB -0.276 38.748 39.000 0.041 0.000 1.084 96 F HN 0.217 nan 8.300 nan 0.000 0.578 97 A N 0.240 123.196 122.820 0.225 0.000 1.892 97 A HA -0.172 4.171 4.320 0.038 0.000 0.218 97 A C 2.344 180.076 177.584 0.247 0.000 1.188 97 A CA 2.374 54.537 52.037 0.210 0.000 0.631 97 A CB -1.107 17.989 19.000 0.160 0.000 0.822 97 A HN 0.159 nan 8.150 nan 0.000 0.447 98 V N -0.029 120.041 119.914 0.260 0.000 2.307 98 V HA -0.217 3.926 4.120 0.038 0.000 0.245 98 V C 3.013 179.331 176.094 0.374 0.000 1.045 98 V CA 2.495 65.010 62.300 0.359 0.000 1.024 98 V CB -1.237 30.767 31.823 0.303 0.000 0.651 98 V HN 0.842 nan 8.190 nan 0.000 0.449 99 T N -1.306 113.428 114.554 0.302 0.000 2.788 99 T HA -0.227 4.146 4.350 0.038 0.000 0.268 99 T C 1.582 176.440 174.700 0.264 0.000 1.044 99 T CA 1.873 64.151 62.100 0.296 0.000 1.139 99 T CB -0.398 68.636 68.868 0.278 0.000 0.867 99 T HN 0.447 nan 8.240 nan 0.000 0.454 100 D N 0.566 121.106 120.400 0.233 0.000 2.117 100 D HA -0.021 4.642 4.640 0.038 0.000 0.198 100 D C 2.259 178.619 176.300 0.101 0.000 0.982 100 D CA 0.866 54.953 54.000 0.145 0.000 0.828 100 D CB -0.711 40.161 40.800 0.120 0.000 0.967 100 D HN 0.331 nan 8.370 nan 0.000 0.464 101 V N 0.993 120.989 119.914 0.138 0.000 2.407 101 V HA -0.232 3.911 4.120 0.038 0.000 0.248 101 V C 2.259 178.409 176.094 0.094 0.000 1.055 101 V CA 1.640 63.959 62.300 0.032 0.000 1.049 101 V CB -0.126 31.725 31.823 0.046 0.000 0.662 101 V HN 0.090 nan 8.190 nan 0.000 0.455 102 R N -0.390 120.349 120.500 0.399 0.000 2.092 102 R HA -0.107 4.256 4.340 0.038 0.000 0.231 102 R C 2.098 178.641 176.300 0.406 0.000 1.119 102 R CA 1.843 58.334 56.100 0.651 0.000 0.970 102 R CB -0.160 30.521 30.300 0.635 0.000 0.864 102 R HN 0.604 nan 8.270 nan 0.000 0.440 103 E N -0.350 119.983 120.200 0.221 0.000 2.452 103 E HA 0.005 4.378 4.350 0.038 0.000 0.197 103 E C 0.286 176.902 176.600 0.027 0.000 1.022 103 E CA 0.004 56.490 56.400 0.143 0.000 0.890 103 E CB 0.548 30.320 29.700 0.120 0.000 0.918 103 E HN 0.036 nan 8.360 nan 0.000 0.496 104 T N 0.438 114.957 114.554 -0.057 0.000 2.926 104 T HA 0.078 4.451 4.350 0.038 0.000 0.307 104 T C 1.319 175.904 174.700 -0.191 0.000 1.059 104 T CA -0.231 61.786 62.100 -0.139 0.000 1.122 104 T CB 0.561 69.305 68.868 -0.207 0.000 0.972 104 T HN 0.058 nan 8.240 nan 0.000 0.545 105 L N 3.975 125.098 121.223 -0.168 0.000 2.353 105 L HA -0.035 4.328 4.340 0.038 0.000 0.220 105 L C 2.850 179.563 176.870 -0.262 0.000 1.133 105 L CA 0.940 55.674 54.840 -0.176 0.000 0.798 105 L CB -0.419 41.567 42.059 -0.122 0.000 0.922 105 L HN 0.676 nan 8.230 nan 0.000 0.445 106 R N -0.003 120.296 120.500 -0.335 0.000 2.120 106 R HA -0.111 4.252 4.340 0.038 0.000 0.234 106 R C 2.214 178.234 176.300 -0.466 0.000 1.123 106 R CA 1.880 57.728 56.100 -0.419 0.000 0.975 106 R CB -0.580 29.401 30.300 -0.531 0.000 0.866 106 R HN 0.495 nan 8.270 nan 0.000 0.446 107 T N -2.359 111.845 114.554 -0.584 0.000 3.081 107 T HA 0.220 4.593 4.350 0.038 0.000 0.255 107 T C 1.228 175.580 174.700 -0.581 0.000 1.113 107 T CA 0.265 61.867 62.100 -0.830 0.000 1.082 107 T CB 0.157 68.012 68.868 -1.688 0.000 0.939 107 T HN 0.445 nan 8.240 nan 0.000 0.506 108 G N 1.699 110.238 108.800 -0.435 0.000 2.575 108 G HA2 0.073 4.056 3.960 0.038 0.000 0.267 108 G HA3 0.073 4.056 3.960 0.038 0.000 0.267 108 G C 0.188 174.795 174.900 -0.488 0.000 1.264 108 G CA -0.077 44.822 45.100 -0.336 0.000 0.935 108 G HN 1.460 nan 8.290 nan 0.000 0.568 109 A N 1.114 123.716 122.820 -0.363 0.000 3.248 109 A HA 0.720 5.063 4.320 0.038 0.000 0.315 109 A C -1.726 175.759 177.584 -0.165 0.000 0.974 109 A CA -0.213 51.579 52.037 -0.409 0.000 0.939 109 A CB 0.667 19.618 19.000 -0.082 0.000 1.061 109 A HN 0.702 nan 8.150 nan 0.000 0.481 110 P HA 0.107 nan 4.420 nan 0.000 0.269 110 P C 0.258 177.683 177.300 0.209 0.000 1.209 110 P CA 0.124 63.287 63.100 0.105 0.000 0.776 110 P CB 1.031 32.876 31.700 0.241 0.000 0.876 111 K N 1.286 121.782 120.400 0.161 0.000 2.262 111 K HA 0.023 4.366 4.320 0.038 0.000 0.200 111 K C 0.633 177.329 176.600 0.161 0.000 1.049 111 K CA 0.817 57.194 56.287 0.149 0.000 0.979 111 K CB -0.027 32.532 32.500 0.098 0.000 0.773 111 K HN 0.643 nan 8.250 nan 0.000 0.474 112 N N -2.284 116.521 118.700 0.174 0.000 3.243 112 N HA 0.214 4.977 4.740 0.038 0.000 0.280 112 N C -0.066 175.557 175.510 0.188 0.000 1.545 112 N CA -0.355 52.797 53.050 0.170 0.000 0.854 112 N CB 0.486 39.042 38.487 0.115 0.000 1.612 112 N HN -0.194 nan 8.380 nan 0.000 0.577 113 A N -0.894 122.019 122.820 0.154 0.000 2.178 113 A HA -0.108 4.235 4.320 0.038 0.000 0.218 113 A C 0.707 178.354 177.584 0.104 0.000 1.157 113 A CA 1.393 53.503 52.037 0.122 0.000 0.689 113 A CB -0.669 18.373 19.000 0.071 0.000 0.787 113 A HN 0.650 nan 8.150 nan 0.000 0.465 114 E N -0.247 120.012 120.200 0.100 0.000 2.548 114 E HA 0.167 4.540 4.350 0.038 0.000 0.206 114 E C -0.690 175.961 176.600 0.084 0.000 1.005 114 E CA -0.264 56.185 56.400 0.082 0.000 0.951 114 E CB -0.248 29.490 29.700 0.064 0.000 1.035 114 E HN 0.436 nan 8.360 nan 0.000 0.470 115 D N 0.488 120.954 120.400 0.110 0.000 2.487 115 D HA 0.589 5.252 4.640 0.038 0.000 0.262 115 D C 0.171 176.541 176.300 0.117 0.000 1.130 115 D CA 0.883 54.943 54.000 0.100 0.000 1.038 115 D CB 1.293 42.154 40.800 0.102 0.000 1.142 115 D HN 0.154 nan 8.370 nan 0.000 0.575 116 G N 0.216 109.061 108.800 0.075 0.000 2.675 116 G HA2 -0.101 3.882 3.960 0.038 0.000 0.686 116 G HA3 -0.101 3.882 3.960 0.038 0.000 0.686 116 G C -2.018 172.893 174.900 0.017 0.000 1.215 116 G CA -0.284 44.846 45.100 0.051 0.000 0.777 116 G HN 0.417 nan 8.290 nan 0.000 0.638 117 P HA 0.085 nan 4.420 nan 0.000 0.225 117 P C 0.814 178.089 177.300 -0.043 0.000 1.156 117 P CA 0.893 63.958 63.100 -0.058 0.000 0.787 117 P CB 0.308 31.937 31.700 -0.118 0.000 0.802 118 L N 0.727 121.924 121.223 -0.044 0.000 2.333 118 L HA 0.521 4.884 4.340 0.038 0.000 0.269 118 L C -2.372 174.525 176.870 0.045 0.000 1.010 118 L CA -2.672 52.150 54.840 -0.030 0.000 0.818 118 L CB 2.396 44.350 42.059 -0.175 0.000 1.306 118 L HN -0.236 nan 8.230 nan 0.000 0.430 119 P HA 0.190 nan 4.420 nan 0.000 0.281 119 P C 0.423 177.729 177.300 0.010 0.000 1.281 119 P CA -0.631 62.446 63.100 -0.039 0.000 0.811 119 P CB 0.916 32.494 31.700 -0.204 0.000 1.154 120 M N 0.397 119.993 119.600 -0.006 0.000 2.143 120 M HA -0.182 4.321 4.480 0.038 0.000 0.258 120 M C 2.034 178.358 176.300 0.039 0.000 1.071 120 M CA 2.119 57.441 55.300 0.038 0.000 1.088 120 M CB -2.104 30.367 32.600 -0.215 0.000 1.360 120 M HN 0.480 nan 8.290 nan 0.000 0.404 121 A N -1.083 121.687 122.820 -0.084 0.000 2.131 121 A HA -0.188 4.155 4.320 0.038 0.000 0.220 121 A C 2.386 180.065 177.584 0.158 0.000 1.158 121 A CA 1.544 53.596 52.037 0.025 0.000 0.665 121 A CB -1.177 17.496 19.000 -0.545 0.000 0.795 121 A HN 0.613 nan 8.150 nan 0.000 0.460 122 C N -2.723 116.650 119.300 0.121 0.000 2.437 122 C HA -0.106 4.377 4.460 0.038 0.000 0.283 122 C C 2.078 177.158 174.990 0.150 0.000 1.424 122 C CA 0.153 59.240 59.018 0.116 0.000 1.782 122 C CB -1.937 25.724 27.740 -0.132 0.000 1.833 122 C HN 0.864 nan 8.230 nan 0.000 0.532 123 W N 0.597 122.112 121.300 0.358 0.000 2.584 123 W HA -0.055 4.626 4.660 0.035 0.000 0.264 123 W C 2.519 179.189 176.519 0.253 0.000 1.264 123 W CA 0.370 57.907 57.345 0.320 0.000 1.306 123 W CB -0.402 29.227 29.460 0.282 0.000 1.110 123 W HN 0.132 nan 8.180 nan 0.000 0.606 124 S N -0.499 115.498 115.700 0.496 0.000 2.400 124 S HA -0.200 4.293 4.470 0.038 0.000 0.232 124 S C 1.105 175.863 174.600 0.262 0.000 1.025 124 S CA 1.046 59.486 58.200 0.400 0.000 0.993 124 S CB -0.525 62.917 63.200 0.402 0.000 0.808 124 S HN 0.260 nan 8.310 nan 0.000 0.478 125 C N 1.637 121.057 119.300 0.200 0.000 2.548 125 C HA 0.419 4.902 4.460 0.038 0.000 0.297 125 C C 1.368 176.409 174.990 0.085 0.000 1.422 125 C CA -0.763 58.318 59.018 0.104 0.000 1.785 125 C CB -0.838 26.917 27.740 0.024 0.000 2.593 125 C HN 0.373 nan 8.230 nan 0.000 0.545 126 K N 0.307 120.804 120.400 0.162 0.000 2.502 126 K HA 0.222 4.565 4.320 0.038 0.000 0.211 126 K C 0.257 176.955 176.600 0.163 0.000 1.259 126 K CA 0.437 56.836 56.287 0.187 0.000 0.983 126 K CB 0.905 33.608 32.500 0.338 0.000 1.054 126 K HN 0.311 nan 8.250 nan 0.000 0.572 127 S N 0.886 116.660 115.700 0.124 0.000 2.560 127 S HA 0.244 4.737 4.470 0.038 0.000 0.283 127 S C -2.623 171.984 174.600 0.012 0.000 1.141 127 S CA -0.868 57.383 58.200 0.085 0.000 0.902 127 S CB 1.695 64.951 63.200 0.093 0.000 1.104 127 S HN -0.183 nan 8.310 nan 0.000 0.454 128 P HA 0.006 nan 4.420 nan 0.000 0.228 128 P C 0.587 177.835 177.300 -0.086 0.000 1.151 128 P CA 0.777 63.849 63.100 -0.047 0.000 0.770 128 P CB 0.029 31.721 31.700 -0.014 0.000 0.786 129 D N -0.333 120.014 120.400 -0.088 0.000 2.310 129 D HA -0.061 4.602 4.640 0.038 0.000 0.212 129 D C 1.952 178.131 176.300 -0.202 0.000 0.965 129 D CA 0.596 54.512 54.000 -0.141 0.000 0.879 129 D CB -0.053 40.646 40.800 -0.167 0.000 0.921 129 D HN 0.048 nan 8.370 nan 0.000 0.510 130 V N 1.632 121.419 119.914 -0.210 0.000 2.295 130 V HA -0.259 3.884 4.120 0.038 0.000 0.246 130 V C 2.653 178.482 176.094 -0.442 0.000 1.049 130 V CA 1.864 63.925 62.300 -0.397 0.000 1.024 130 V CB -0.719 30.918 31.823 -0.311 0.000 0.648 130 V HN 0.171 nan 8.190 nan 0.000 0.447 131 A N -0.019 122.627 122.820 -0.290 0.000 1.908 131 A HA -0.285 4.058 4.320 0.038 0.000 0.218 131 A C 2.404 179.857 177.584 -0.219 0.000 1.181 131 A CA 2.213 54.097 52.037 -0.255 0.000 0.627 131 A CB -0.622 18.259 19.000 -0.198 0.000 0.818 131 A HN 0.502 nan 8.150 nan 0.000 0.445 132 R N -0.350 120.039 120.500 -0.184 0.000 2.080 132 R HA -0.119 4.244 4.340 0.038 0.000 0.236 132 R C 2.023 178.228 176.300 -0.158 0.000 1.137 132 R CA 1.899 57.911 56.100 -0.147 0.000 0.943 132 R CB -0.441 29.785 30.300 -0.123 0.000 0.846 132 R HN 0.524 nan 8.270 nan 0.000 0.431 133 L N 0.370 121.477 121.223 -0.194 0.000 2.093 133 L HA -0.150 4.213 4.340 0.038 0.000 0.208 133 L C 2.489 179.265 176.870 -0.156 0.000 1.085 133 L CA 0.971 55.719 54.840 -0.153 0.000 0.755 133 L CB -0.287 41.712 42.059 -0.100 0.000 0.904 133 L HN 0.309 nan 8.230 nan 0.000 0.435 134 I N -0.504 119.903 120.570 -0.272 0.000 2.179 134 I HA -0.341 3.852 4.170 0.038 0.000 0.242 134 I C 2.737 178.771 176.117 -0.137 0.000 1.088 134 I CA 1.398 62.561 61.300 -0.228 0.000 1.357 134 I CB -0.245 37.561 38.000 -0.322 0.000 1.051 134 I HN 0.378 nan 8.210 nan 0.000 0.409 135 Q N 1.016 120.732 119.800 -0.141 0.000 2.084 135 Q HA -0.261 4.102 4.340 0.038 0.000 0.202 135 Q C 2.270 178.222 176.000 -0.080 0.000 0.978 135 Q CA 1.654 57.395 55.803 -0.103 0.000 0.844 135 Q CB 0.072 28.748 28.738 -0.104 0.000 0.898 135 Q HN 0.362 nan 8.270 nan 0.000 0.426 136 K N -0.292 120.059 120.400 -0.083 0.000 2.007 136 K HA -0.127 4.216 4.320 0.038 0.000 0.206 136 K C 0.884 177.453 176.600 -0.052 0.000 1.047 136 K CA 1.632 57.880 56.287 -0.066 0.000 0.937 136 K CB 0.259 32.717 32.500 -0.070 0.000 0.718 136 K HN 0.181 nan 8.250 nan 0.000 0.438 137 D N -0.750 119.622 120.400 -0.047 0.000 2.379 137 D HA 0.143 4.806 4.640 0.038 0.000 0.208 137 D C 0.360 176.650 176.300 -0.016 0.000 1.065 137 D CA 0.705 54.687 54.000 -0.029 0.000 0.848 137 D CB 0.907 41.696 40.800 -0.018 0.000 0.949 137 D HN 0.428 nan 8.370 nan 0.000 0.509 138 G N 1.490 110.276 108.800 -0.024 0.000 2.733 138 G HA2 -0.268 3.715 3.960 0.038 0.000 0.686 138 G HA3 -0.268 3.715 3.960 0.038 0.000 0.686 138 G C 0.552 175.463 174.900 0.018 0.000 1.373 138 G CA -0.129 44.967 45.100 -0.008 0.000 0.838 138 G HN 0.095 nan 8.290 nan 0.000 0.588 139 E N -0.264 119.958 120.200 0.037 0.000 2.038 139 E HA -0.185 4.188 4.350 0.038 0.000 0.195 139 E C 1.944 178.655 176.600 0.184 0.000 1.000 139 E CA 1.832 58.289 56.400 0.096 0.000 0.803 139 E CB -0.039 29.759 29.700 0.165 0.000 0.750 139 E HN 0.560 nan 8.360 nan 0.000 0.448 140 D N -0.667 119.840 120.400 0.178 0.000 2.117 140 D HA -0.124 4.539 4.640 0.038 0.000 0.197 140 D C 1.782 178.172 176.300 0.149 0.000 0.987 140 D CA 1.294 55.411 54.000 0.195 0.000 0.829 140 D CB -0.741 40.134 40.800 0.124 0.000 0.961 140 D HN 0.341 nan 8.370 nan 0.000 0.460 141 G N -0.277 108.572 108.800 0.081 0.000 2.446 141 G HA2 -0.335 3.648 3.960 0.038 0.000 0.217 141 G HA3 -0.335 3.648 3.960 0.038 0.000 0.217 141 G C 1.606 176.534 174.900 0.047 0.000 1.168 141 G CA 0.998 46.123 45.100 0.042 0.000 0.771 141 G HN 0.387 nan 8.290 nan 0.000 0.551 142 Y N 0.558 120.797 120.300 -0.102 0.000 2.097 142 Y HA -0.161 4.409 4.550 0.033 0.000 0.282 142 Y C 2.395 178.195 175.900 -0.167 0.000 1.152 142 Y CA 1.916 59.891 58.100 -0.209 0.000 1.136 142 Y CB -0.319 37.912 38.460 -0.382 0.000 0.975 142 Y HN 0.139 nan 8.280 nan 0.000 0.498 143 F N -0.178 119.613 119.950 -0.264 0.000 2.293 143 F HA -0.060 4.493 4.527 0.043 0.000 0.300 143 F C 1.239 176.900 175.800 -0.233 0.000 1.086 143 F CA 1.231 59.012 58.000 -0.366 0.000 1.375 143 F CB -1.331 37.564 39.000 -0.176 0.000 1.045 143 F HN 0.131 nan 8.300 nan 0.000 0.516 144 H N 0.006 119.064 119.070 -0.020 0.000 3.001 144 H HA 0.394 4.972 4.556 0.037 0.000 0.334 144 H C 0.758 176.054 175.328 -0.052 0.000 1.034 144 H CA 0.693 56.727 56.048 -0.023 0.000 1.420 144 H CB -0.105 29.649 29.762 -0.012 0.000 1.405 144 H HN 0.376 nan 8.280 nan 0.000 0.593 145 G N 3.393 111.985 108.800 -0.346 0.000 2.660 145 G HA2 -0.166 3.817 3.960 0.038 0.000 0.247 145 G HA3 -0.166 3.817 3.960 0.038 0.000 0.247 145 G C -1.098 173.761 174.900 -0.068 0.000 1.328 145 G CA -0.587 44.432 45.100 -0.134 0.000 0.884 145 G HN 0.650 nan 8.290 nan 0.000 0.531 146 K N -0.721 119.685 120.400 0.009 0.000 2.098 146 K HA 0.293 4.636 4.320 0.038 0.000 0.261 146 K C 1.010 177.702 176.600 0.153 0.000 0.987 146 K CA -0.273 56.060 56.287 0.077 0.000 0.916 146 K CB 1.314 33.877 32.500 0.105 0.000 1.039 146 K HN 0.669 nan 8.250 nan 0.000 0.455 147 W N 3.176 124.475 121.300 -0.002 0.000 2.290 147 W HA -0.352 4.329 4.660 0.036 0.000 0.311 147 W C 1.660 178.327 176.519 0.246 0.000 1.238 147 W CA 2.967 60.323 57.345 0.020 0.000 1.255 147 W CB -0.210 29.121 29.460 -0.214 0.000 1.145 147 W HN 0.759 nan 8.180 nan 0.000 0.506 148 A N 0.586 123.541 122.820 0.225 0.000 1.948 148 A HA -0.278 4.065 4.320 0.038 0.000 0.220 148 A C 2.113 179.639 177.584 -0.096 0.000 1.177 148 A CA 2.092 54.203 52.037 0.123 0.000 0.636 148 A CB -1.119 18.079 19.000 0.330 0.000 0.815 148 A HN 0.504 nan 8.150 nan 0.000 0.449 149 R N -0.577 119.897 120.500 -0.044 0.000 2.127 149 R HA -0.131 4.232 4.340 0.038 0.000 0.238 149 R C 1.919 178.053 176.300 -0.277 0.000 1.134 149 R CA 1.593 57.628 56.100 -0.109 0.000 0.975 149 R CB -0.536 29.748 30.300 -0.027 0.000 0.865 149 R HN 0.452 nan 8.270 nan 0.000 0.447 150 G N -1.182 107.438 108.800 -0.300 0.000 2.985 150 G HA2 0.005 3.988 3.960 0.038 0.000 0.209 150 G HA3 0.005 3.988 3.960 0.038 0.000 0.209 150 G C 1.222 175.469 174.900 -1.089 0.000 1.165 150 G CA 0.292 45.032 45.100 -0.600 0.000 0.776 150 G HN 0.454 nan 8.290 nan 0.000 0.541 151 G N 2.193 110.220 108.800 -1.288 0.000 2.529 151 G HA2 -0.199 3.784 3.960 0.038 0.000 0.219 151 G HA3 -0.199 3.784 3.960 0.038 0.000 0.219 151 G C 0.176 174.208 174.900 -1.446 0.000 1.177 151 G CA 1.275 45.048 45.100 -2.211 0.000 0.773 151 G HN 0.467 nan 8.290 nan 0.000 0.573 152 P HA 0.191 nan 4.420 nan 0.000 0.253 152 P C 0.698 177.767 177.300 -0.385 0.000 1.260 152 P CA 0.589 63.388 63.100 -0.503 0.000 0.800 152 P CB 0.768 32.282 31.700 -0.309 0.000 1.162 153 E N -0.401 119.489 120.200 -0.517 0.000 2.391 153 E HA 0.202 4.575 4.350 0.038 0.000 0.206 153 E C 0.668 177.000 176.600 -0.448 0.000 0.851 153 E CA 0.254 56.409 56.400 -0.408 0.000 1.059 153 E CB 0.470 29.941 29.700 -0.382 0.000 1.065 153 E HN 0.325 nan 8.360 nan 0.000 0.512 154 I N 2.565 122.707 120.570 -0.713 0.000 2.316 154 I HA 0.037 4.230 4.170 0.038 0.000 0.286 154 I C 0.947 176.782 176.117 -0.471 0.000 1.107 154 I CA -0.202 60.678 61.300 -0.699 0.000 1.219 154 I CB 0.993 38.292 38.000 -1.168 0.000 1.455 154 I HN -0.165 nan 8.210 nan 0.000 0.498 155 V N 0.449 120.232 119.914 -0.220 0.000 3.497 155 V HA 0.355 4.498 4.120 0.038 0.000 0.272 155 V C 0.693 176.794 176.094 0.013 0.000 1.474 155 V CA -0.142 62.111 62.300 -0.079 0.000 1.025 155 V CB -0.207 31.571 31.823 -0.074 0.000 0.820 155 V HN 0.492 nan 8.190 nan 0.000 0.437 156 N N 2.817 121.525 118.700 0.013 0.000 2.509 156 N HA 0.334 5.097 4.740 0.038 0.000 0.287 156 N C -0.752 174.835 175.510 0.128 0.000 1.121 156 N CA -0.303 52.796 53.050 0.082 0.000 0.977 156 N CB 0.843 39.375 38.487 0.076 0.000 1.167 156 N HN 0.309 nan 8.380 nan 0.000 0.476 157 N N 1.108 119.921 118.700 0.188 0.000 2.454 157 N HA 0.014 4.777 4.740 0.038 0.000 0.254 157 N C 0.283 175.958 175.510 0.276 0.000 1.228 157 N CA -0.133 53.039 53.050 0.203 0.000 0.900 157 N CB 0.512 39.088 38.487 0.149 0.000 1.089 157 N HN 0.486 nan 8.380 nan 0.000 0.449 158 L N 1.244 122.584 121.223 0.195 0.000 2.795 158 L HA -0.053 4.310 4.340 0.038 0.000 0.290 158 L C 0.896 178.021 176.870 0.424 0.000 1.206 158 L CA 0.660 55.605 54.840 0.174 0.000 0.919 158 L CB -0.511 41.563 42.059 0.025 0.000 1.227 158 L HN 0.742 nan 8.230 nan 0.000 0.483 159 G N 2.366 111.345 108.800 0.299 0.000 2.664 159 G HA2 0.199 4.182 3.960 0.038 0.000 0.303 159 G HA3 0.199 4.182 3.960 0.038 0.000 0.303 159 G C 0.451 175.321 174.900 -0.050 0.000 1.243 159 G CA 0.118 45.344 45.100 0.211 0.000 0.826 159 G HN 0.633 nan 8.290 nan 0.000 0.498 160 C N 0.738 119.898 119.300 -0.234 0.000 2.413 160 C HA 0.184 4.667 4.460 0.038 0.000 0.276 160 C C 3.341 178.200 174.990 -0.219 0.000 1.236 160 C CA 1.742 60.620 59.018 -0.234 0.000 1.735 160 C CB -1.370 26.094 27.740 -0.460 0.000 2.031 160 C HN 0.836 nan 8.230 nan 0.000 0.474 161 A N 0.505 123.209 122.820 -0.193 0.000 2.172 161 A HA -0.114 4.229 4.320 0.038 0.000 0.216 161 A C 1.705 179.183 177.584 -0.177 0.000 1.154 161 A CA 1.467 53.389 52.037 -0.192 0.000 0.701 161 A CB -0.452 18.480 19.000 -0.112 0.000 0.789 161 A HN 0.579 nan 8.150 nan 0.000 0.465 162 D N -0.732 119.584 120.400 -0.141 0.000 2.149 162 D HA -0.073 4.590 4.640 0.038 0.000 0.201 162 D C 1.463 177.643 176.300 -0.199 0.000 0.972 162 D CA 1.459 55.372 54.000 -0.145 0.000 0.835 162 D CB -0.038 40.708 40.800 -0.090 0.000 0.966 162 D HN 0.506 nan 8.370 nan 0.000 0.476 163 C N -0.672 118.485 119.300 -0.239 0.000 3.403 163 C HA 0.208 4.691 4.460 0.038 0.000 0.317 163 C C 0.618 175.319 174.990 -0.481 0.000 1.346 163 C CA -0.445 58.361 59.018 -0.354 0.000 1.743 163 C CB -0.010 27.496 27.740 -0.391 0.000 2.308 163 C HN 0.230 nan 8.230 nan 0.000 0.675 164 H N 1.378 120.259 119.070 -0.316 0.000 2.572 164 H HA 0.246 4.826 4.556 0.040 0.000 0.359 164 H C -0.726 174.295 175.328 -0.511 0.000 1.134 164 H CA -0.203 55.563 56.048 -0.469 0.000 1.187 164 H CB 0.994 30.247 29.762 -0.847 0.000 1.597 164 H HN 0.013 nan 8.280 nan 0.000 0.524 165 N N 1.896 120.425 118.700 -0.285 0.000 2.671 165 N HA -0.061 4.702 4.740 0.038 0.000 0.274 165 N C 1.059 176.335 175.510 -0.391 0.000 1.188 165 N CA 0.033 52.929 53.050 -0.257 0.000 1.065 165 N CB 0.200 38.614 38.487 -0.121 0.000 1.415 165 N HN 0.666 nan 8.380 nan 0.000 0.511 166 T N -0.814 113.415 114.554 -0.541 0.000 2.929 166 T HA -0.101 4.271 4.350 0.038 0.000 0.271 166 T C 1.618 176.288 174.700 -0.049 0.000 1.085 166 T CA 0.940 62.687 62.100 -0.588 0.000 1.125 166 T CB -0.168 68.370 68.868 -0.550 0.000 0.874 166 T HN 0.312 nan 8.240 nan 0.000 0.494 167 A N 1.210 124.008 122.820 -0.037 0.000 2.119 167 A HA 0.267 4.609 4.320 0.038 0.000 0.217 167 A C 1.636 179.254 177.584 0.056 0.000 1.153 167 A CA 0.583 52.642 52.037 0.035 0.000 0.692 167 A CB -0.591 18.410 19.000 0.001 0.000 0.799 167 A HN 0.549 nan 8.150 nan 0.000 0.458 168 S N 0.102 115.832 115.700 0.050 0.000 2.549 168 S HA 0.290 4.783 4.470 0.038 0.000 0.279 168 S C -1.375 173.297 174.600 0.121 0.000 1.321 168 S CA -1.140 57.104 58.200 0.072 0.000 1.054 168 S CB 0.806 64.044 63.200 0.064 0.000 0.899 168 S HN 0.151 nan 8.310 nan 0.000 0.497 169 P HA -0.048 nan 4.420 nan 0.000 0.220 169 P C 1.074 178.424 177.300 0.085 0.000 1.148 169 P CA 0.738 63.885 63.100 0.079 0.000 0.803 169 P CB 0.122 31.850 31.700 0.047 0.000 0.782 170 E N -1.149 119.104 120.200 0.089 0.000 2.153 170 E HA -0.170 4.203 4.350 0.038 0.000 0.194 170 E C 1.806 178.481 176.600 0.125 0.000 0.988 170 E CA 0.841 57.294 56.400 0.087 0.000 0.811 170 E CB -1.061 28.686 29.700 0.078 0.000 0.746 170 E HN 0.370 nan 8.360 nan 0.000 0.466 171 F N 1.427 121.378 119.950 0.002 0.000 2.134 171 F HA -0.187 4.364 4.527 0.041 0.000 0.299 171 F C 2.252 178.108 175.800 0.092 0.000 1.097 171 F CA 1.455 59.437 58.000 -0.029 0.000 1.264 171 F CB 0.002 38.940 39.000 -0.103 0.000 1.001 171 F HN 0.023 nan 8.300 nan 0.000 0.479 172 A N 0.062 122.920 122.820 0.062 0.000 2.015 172 A HA -0.178 4.165 4.320 0.038 0.000 0.219 172 A C 2.030 179.579 177.584 -0.058 0.000 1.163 172 A CA 1.457 53.492 52.037 -0.003 0.000 0.646 172 A CB -0.601 18.418 19.000 0.033 0.000 0.806 172 A HN 0.456 nan 8.150 nan 0.000 0.448 173 K N -1.375 119.011 120.400 -0.024 0.000 2.504 173 K HA 0.138 4.481 4.320 0.038 0.000 0.195 173 K C 1.060 177.636 176.600 -0.040 0.000 1.036 173 K CA 0.512 56.781 56.287 -0.031 0.000 0.984 173 K CB -0.123 32.375 32.500 -0.004 0.000 0.788 173 K HN 0.679 nan 8.250 nan 0.000 0.488 174 G N 1.446 110.206 108.800 -0.067 0.000 2.159 174 G HA2 -0.175 3.808 3.960 0.038 0.000 0.227 174 G HA3 -0.175 3.808 3.960 0.038 0.000 0.227 174 G C -0.389 174.477 174.900 -0.055 0.000 0.986 174 G CA -0.398 44.654 45.100 -0.079 0.000 0.651 174 G HN 0.010 nan 8.290 nan 0.000 0.523 175 K N 0.727 121.119 120.400 -0.013 0.000 2.205 175 K HA 0.434 4.777 4.320 0.038 0.000 0.279 175 K C -1.004 175.677 176.600 0.134 0.000 1.027 175 K CA -2.404 53.914 56.287 0.052 0.000 0.932 175 K CB 1.580 34.118 32.500 0.063 0.000 1.032 175 K HN 0.094 nan 8.250 nan 0.000 0.466 176 P HA -0.153 nan 4.420 nan 0.000 0.218 176 P C -0.573 176.953 177.300 0.377 0.000 1.149 176 P CA 0.714 64.007 63.100 0.322 0.000 0.817 176 P CB 0.209 32.076 31.700 0.279 0.000 0.785 177 E N -0.278 120.047 120.200 0.209 0.000 2.149 177 E HA -0.194 4.179 4.350 0.038 0.000 0.191 177 E C 0.062 176.728 176.600 0.110 0.000 1.384 177 E CA 0.477 56.955 56.400 0.130 0.000 0.698 177 E CB -2.101 27.656 29.700 0.095 0.000 1.086 177 E HN 0.470 nan 8.360 nan 0.000 0.338 178 L N 0.016 121.311 121.223 0.120 0.000 2.543 178 L HA 0.013 4.376 4.340 0.038 0.000 0.285 178 L C 1.126 178.084 176.870 0.147 0.000 1.236 178 L CA 1.136 56.019 54.840 0.072 0.000 0.871 178 L CB 0.189 42.323 42.059 0.126 0.000 1.121 178 L HN 0.147 nan 8.230 nan 0.000 0.501 179 T N 3.466 117.987 114.554 -0.054 0.000 2.900 179 T HA 0.496 4.869 4.350 0.038 0.000 0.303 179 T C -0.684 173.671 174.700 -0.576 0.000 1.142 179 T CA -0.676 61.292 62.100 -0.220 0.000 1.007 179 T CB 1.107 69.873 68.868 -0.170 0.000 1.156 179 T HN 0.345 nan 8.240 nan 0.000 0.490 180 L N 3.810 124.499 121.223 -0.891 0.000 2.283 180 L HA 0.328 4.691 4.340 0.038 0.000 0.287 180 L C 1.522 178.127 176.870 -0.441 0.000 1.073 180 L CA -0.488 53.937 54.840 -0.692 0.000 0.822 180 L CB 1.331 42.926 42.059 -0.773 0.000 1.186 180 L HN 0.851 nan 8.230 nan 0.000 0.436 181 S N 1.806 117.285 115.700 -0.368 0.000 2.558 181 S HA 0.140 4.633 4.470 0.038 0.000 0.217 181 S C 0.733 175.123 174.600 -0.349 0.000 0.975 181 S CA -0.283 57.733 58.200 -0.307 0.000 0.912 181 S CB 0.068 63.113 63.200 -0.258 0.000 0.776 181 S HN 0.489 nan 8.310 nan 0.000 0.526 182 R N 1.820 122.049 120.500 -0.452 0.000 2.288 182 R HA 0.387 4.750 4.340 0.038 0.000 0.326 182 R C -2.500 173.370 176.300 -0.717 0.000 0.959 182 R CA -2.426 53.255 56.100 -0.698 0.000 0.834 182 R CB 0.664 30.387 30.300 -0.962 0.000 1.157 182 R HN 0.112 nan 8.270 nan 0.000 0.470 183 P HA -0.149 nan 4.420 nan 0.000 0.217 183 P C 0.991 178.101 177.300 -0.317 0.000 1.150 183 P CA 1.236 64.147 63.100 -0.315 0.000 0.832 183 P CB -0.076 31.542 31.700 -0.137 0.000 0.787 184 Y N -0.762 119.429 120.300 -0.182 0.000 2.274 184 Y HA 0.039 4.600 4.550 0.018 0.000 0.290 184 Y C 2.325 177.822 175.900 -0.672 0.000 1.145 184 Y CA 0.670 58.563 58.100 -0.346 0.000 1.203 184 Y CB -1.934 36.364 38.460 -0.270 0.000 0.984 184 Y HN -0.135 nan 8.280 nan 0.000 0.533 185 A N 1.522 123.878 122.820 -0.773 0.000 1.898 185 A HA -0.009 4.334 4.320 0.038 0.000 0.216 185 A C 2.531 179.890 177.584 -0.374 0.000 1.181 185 A CA 1.904 53.581 52.037 -0.601 0.000 0.620 185 A CB -1.380 17.431 19.000 -0.315 0.000 0.819 185 A HN 0.617 nan 8.150 nan 0.000 0.442 186 A N 0.059 122.678 122.820 -0.336 0.000 1.908 186 A HA -0.200 4.143 4.320 0.038 0.000 0.218 186 A C 2.239 179.747 177.584 -0.128 0.000 1.181 186 A CA 1.597 53.516 52.037 -0.197 0.000 0.627 186 A CB -0.517 18.367 19.000 -0.193 0.000 0.818 186 A HN 0.562 nan 8.150 nan 0.000 0.445 187 R N -0.563 119.834 120.500 -0.172 0.000 2.105 187 R HA -0.105 4.258 4.340 0.038 0.000 0.239 187 R C 2.454 178.691 176.300 -0.105 0.000 1.135 187 R CA 1.246 57.275 56.100 -0.117 0.000 0.967 187 R CB -0.494 29.733 30.300 -0.121 0.000 0.861 187 R HN 0.526 nan 8.270 nan 0.000 0.442 188 A N 1.116 123.795 122.820 -0.235 0.000 1.898 188 A HA -0.112 4.231 4.320 0.038 0.000 0.216 188 A C 2.160 179.857 177.584 0.188 0.000 1.181 188 A CA 1.109 53.052 52.037 -0.156 0.000 0.620 188 A CB -0.235 18.392 19.000 -0.622 0.000 0.819 188 A HN 0.089 nan 8.150 nan 0.000 0.442 189 M N -0.210 119.477 119.600 0.145 0.000 2.159 189 M HA -0.131 4.372 4.480 0.038 0.000 0.263 189 M C 1.812 178.232 176.300 0.200 0.000 1.063 189 M CA 1.386 56.836 55.300 0.249 0.000 1.110 189 M CB -1.478 31.240 32.600 0.197 0.000 1.374 189 M HN 0.534 nan 8.290 nan 0.000 0.411 190 E N 0.508 120.784 120.200 0.125 0.000 2.072 190 E HA -0.098 4.275 4.350 0.038 0.000 0.191 190 E C 2.118 178.789 176.600 0.118 0.000 0.985 190 E CA 1.198 57.660 56.400 0.104 0.000 0.801 190 E CB -0.156 29.581 29.700 0.062 0.000 0.750 190 E HN 0.513 nan 8.360 nan 0.000 0.452 191 A N 1.703 124.603 122.820 0.133 0.000 2.024 191 A HA -0.159 4.184 4.320 0.038 0.000 0.220 191 A C 2.150 179.843 177.584 0.182 0.000 1.164 191 A CA 1.200 53.327 52.037 0.149 0.000 0.643 191 A CB -0.811 18.281 19.000 0.153 0.000 0.806 191 A HN 0.419 nan 8.150 nan 0.000 0.451 192 I N -4.473 116.239 120.570 0.236 0.000 3.806 192 I HA 0.499 4.692 4.170 0.038 0.000 0.321 192 I C 1.046 177.247 176.117 0.140 0.000 1.315 192 I CA 0.400 61.814 61.300 0.190 0.000 1.148 192 I CB -0.426 37.703 38.000 0.216 0.000 1.028 192 I HN 0.281 nan 8.210 nan 0.000 0.415 193 G N 2.189 111.065 108.800 0.126 0.000 2.176 193 G HA2 -0.299 3.684 3.960 0.038 0.000 0.252 193 G HA3 -0.299 3.684 3.960 0.038 0.000 0.252 193 G C 0.163 175.126 174.900 0.106 0.000 1.024 193 G CA 0.201 45.359 45.100 0.096 0.000 0.755 193 G HN 0.620 nan 8.290 nan 0.000 0.507 194 K N 0.813 121.297 120.400 0.140 0.000 3.163 194 K HA 0.255 4.598 4.320 0.038 0.000 0.186 194 K C -2.568 174.125 176.600 0.154 0.000 1.111 194 K CA -1.583 54.794 56.287 0.150 0.000 0.918 194 K CB 1.910 34.532 32.500 0.204 0.000 1.059 194 K HN 0.208 nan 8.250 nan 0.000 0.558 195 P HA -0.109 nan 4.420 nan 0.000 0.263 195 P C 0.450 177.837 177.300 0.144 0.000 1.195 195 P CA 0.046 63.220 63.100 0.124 0.000 0.762 195 P CB 0.482 32.232 31.700 0.083 0.000 0.799 196 F N 4.723 124.687 119.950 0.023 0.000 2.091 196 F HA -0.253 4.295 4.527 0.035 0.000 0.299 196 F C 2.151 177.954 175.800 0.006 0.000 1.103 196 F CA 2.135 60.142 58.000 0.013 0.000 1.228 196 F CB -0.239 38.751 39.000 -0.017 0.000 0.984 196 F HN 0.369 nan 8.300 nan 0.000 0.477 197 E N 0.428 120.694 120.200 0.110 0.000 2.338 197 E HA -0.200 4.173 4.350 0.038 0.000 0.197 197 E C 1.389 177.950 176.600 -0.065 0.000 1.007 197 E CA 1.180 57.580 56.400 -0.001 0.000 0.849 197 E CB -0.612 29.133 29.700 0.076 0.000 0.774 197 E HN 0.475 nan 8.360 nan 0.000 0.506 198 K N 0.511 120.885 120.400 -0.043 0.000 2.367 198 K HA 0.285 4.628 4.320 0.038 0.000 0.194 198 K C 0.703 177.267 176.600 -0.061 0.000 1.027 198 K CA 0.362 56.627 56.287 -0.037 0.000 1.075 198 K CB 0.811 33.312 32.500 0.002 0.000 0.845 198 K HN 0.106 nan 8.250 nan 0.000 0.529 199 A N 1.454 124.203 122.820 -0.119 0.000 2.351 199 A HA 0.478 4.821 4.320 0.038 0.000 0.257 199 A C 0.661 178.161 177.584 -0.139 0.000 1.087 199 A CA -0.091 51.881 52.037 -0.109 0.000 0.798 199 A CB 0.279 19.202 19.000 -0.128 0.000 1.033 199 A HN 0.226 nan 8.150 nan 0.000 0.488 200 G N -0.409 108.355 108.800 -0.061 0.000 2.684 200 G HA2 0.291 4.274 3.960 0.038 0.000 0.255 200 G HA3 0.291 4.274 3.960 0.038 0.000 0.255 200 G C 0.964 175.780 174.900 -0.139 0.000 1.219 200 G CA 0.155 45.221 45.100 -0.057 0.000 0.901 200 G HN 1.001 nan 8.290 nan 0.000 0.548 201 R N -0.387 119.980 120.500 -0.221 0.000 2.103 201 R HA -0.142 4.221 4.340 0.038 0.000 0.242 201 R C 2.014 178.065 176.300 -0.414 0.000 1.142 201 R CA 1.957 57.807 56.100 -0.416 0.000 0.960 201 R CB -0.377 29.529 30.300 -0.657 0.000 0.858 201 R HN 0.524 nan 8.270 nan 0.000 0.439 202 F N 1.199 121.152 119.950 0.005 0.000 2.206 202 F HA -0.050 4.500 4.527 0.037 0.000 0.298 202 F C 2.176 178.020 175.800 0.072 0.000 1.090 202 F CA 0.974 58.996 58.000 0.036 0.000 1.323 202 F CB -0.438 38.589 39.000 0.044 0.000 1.028 202 F HN 0.037 nan 8.300 nan 0.000 0.492 203 D N 0.218 120.742 120.400 0.208 0.000 2.104 203 D HA -0.190 4.473 4.640 0.038 0.000 0.194 203 D C 2.176 178.567 176.300 0.153 0.000 0.994 203 D CA 1.256 55.379 54.000 0.205 0.000 0.830 203 D CB -0.548 40.344 40.800 0.152 0.000 0.959 203 D HN 0.363 nan 8.370 nan 0.000 0.452 204 Q N 0.105 119.902 119.800 -0.006 0.000 2.135 204 Q HA -0.184 4.179 4.340 0.038 0.000 0.204 204 Q C 2.263 178.346 176.000 0.139 0.000 0.981 204 Q CA 1.055 56.836 55.803 -0.038 0.000 0.856 204 Q CB -0.090 28.424 28.738 -0.373 0.000 0.902 204 Q HN 0.468 nan 8.270 nan 0.000 0.425 205 Q N -0.224 119.608 119.800 0.054 0.000 2.045 205 Q HA -0.165 4.198 4.340 0.038 0.000 0.206 205 Q C 2.224 178.242 176.000 0.030 0.000 0.991 205 Q CA 1.729 57.554 55.803 0.038 0.000 0.851 205 Q CB -0.074 28.683 28.738 0.032 0.000 0.911 205 Q HN 0.217 nan 8.270 nan 0.000 0.418 206 S N 0.320 116.035 115.700 0.026 0.000 2.406 206 S HA -0.058 4.435 4.470 0.038 0.000 0.228 206 S C 1.884 176.576 174.600 0.153 0.000 1.020 206 S CA 0.834 58.989 58.200 -0.075 0.000 0.965 206 S CB -0.087 62.875 63.200 -0.397 0.000 0.798 206 S HN 0.294 nan 8.310 nan 0.000 0.488 207 M N 0.620 120.369 119.600 0.248 0.000 2.149 207 M HA -0.109 4.394 4.480 0.038 0.000 0.261 207 M C 2.131 178.473 176.300 0.069 0.000 1.064 207 M CA 1.158 56.564 55.300 0.176 0.000 1.102 207 M CB -0.640 32.178 32.600 0.362 0.000 1.369 207 M HN 0.154 nan 8.290 nan 0.000 0.408 208 V N -0.010 119.953 119.914 0.083 0.000 2.332 208 V HA -0.333 3.810 4.120 0.038 0.000 0.248 208 V C 2.327 178.415 176.094 -0.011 0.000 1.055 208 V CA 1.983 64.267 62.300 -0.026 0.000 1.038 208 V CB -0.526 31.276 31.823 -0.037 0.000 0.651 208 V HN 0.632 nan 8.190 nan 0.000 0.450 209 C N 0.258 119.571 119.300 0.021 0.000 2.440 209 C HA 0.013 4.496 4.460 0.038 0.000 0.278 209 C C 2.657 177.738 174.990 0.152 0.000 1.295 209 C CA 0.355 59.418 59.018 0.076 0.000 1.738 209 C CB -1.761 25.961 27.740 -0.029 0.000 1.987 209 C HN 0.641 nan 8.230 nan 0.000 0.492 210 G N -0.144 108.726 108.800 0.117 0.000 2.882 210 G HA2 -0.085 3.898 3.960 0.038 0.000 0.206 210 G HA3 -0.085 3.898 3.960 0.038 0.000 0.206 210 G C 1.500 176.469 174.900 0.115 0.000 1.155 210 G CA 0.046 45.197 45.100 0.087 0.000 0.800 210 G HN 0.707 nan 8.290 nan 0.000 0.524 211 Q N -0.947 118.909 119.800 0.093 0.000 2.224 211 Q HA -0.050 4.313 4.340 0.038 0.000 0.203 211 Q C 2.021 178.158 176.000 0.229 0.000 0.970 211 Q CA 1.283 57.173 55.803 0.144 0.000 0.865 211 Q CB 0.010 28.736 28.738 -0.021 0.000 0.922 211 Q HN 0.602 nan 8.270 nan 0.000 0.445 212 C N -2.057 117.302 119.300 0.098 0.000 2.878 212 C HA 0.137 4.620 4.460 0.038 0.000 0.490 212 C C 0.946 175.856 174.990 -0.133 0.000 1.339 212 C CA -0.482 58.522 59.018 -0.023 0.000 2.353 212 C CB -0.084 27.580 27.740 -0.126 0.000 3.174 212 C HN 0.407 nan 8.230 nan 0.000 0.569 213 H N 2.169 121.256 119.070 0.029 0.000 2.799 213 H HA 0.414 4.992 4.556 0.037 0.000 0.225 213 H C -0.128 175.336 175.328 0.226 0.000 1.904 213 H CA 0.764 56.858 56.048 0.077 0.000 1.344 213 H CB -0.194 29.608 29.762 0.067 0.000 1.744 213 H HN 0.433 nan 8.280 nan 0.000 0.542 214 V N -0.680 119.420 119.914 0.309 0.000 3.188 214 V HA 0.369 4.512 4.120 0.038 0.000 0.305 214 V C -0.304 175.962 176.094 0.288 0.000 1.232 214 V CA -1.380 61.070 62.300 0.251 0.000 1.043 214 V CB 2.745 34.408 31.823 -0.267 0.000 1.068 214 V HN 0.241 nan 8.190 nan 0.000 0.439 215 E N 2.228 122.590 120.200 0.270 0.000 2.316 215 E HA 0.555 4.928 4.350 0.038 0.000 0.275 215 E C -0.964 175.756 176.600 0.199 0.000 1.029 215 E CA 0.085 56.612 56.400 0.212 0.000 0.871 215 E CB 0.795 30.669 29.700 0.290 0.000 1.022 215 E HN 1.028 nan 8.360 nan 0.000 0.418 216 Y N 2.274 122.634 120.300 0.099 0.000 2.615 216 Y HA 0.683 5.250 4.550 0.028 0.000 0.341 216 Y C -1.492 174.558 175.900 0.250 0.000 1.089 216 Y CA -1.496 56.702 58.100 0.163 0.000 1.049 216 Y CB 0.742 39.269 38.460 0.112 0.000 1.296 216 Y HN 0.524 nan 8.280 nan 0.000 0.470 217 Y N -0.693 119.627 120.300 0.032 0.000 2.669 217 Y HA 0.813 5.368 4.550 0.009 0.000 0.335 217 Y C -2.155 173.835 175.900 0.150 0.000 1.116 217 Y CA -3.142 54.866 58.100 -0.154 0.000 1.081 217 Y CB 0.951 39.224 38.460 -0.311 0.000 1.297 217 Y HN 0.463 nan 8.280 nan 0.000 0.484 218 F N 1.789 121.737 119.950 -0.004 0.000 2.385 218 F HA 0.358 4.902 4.527 0.028 0.000 0.360 218 F C -0.287 175.366 175.800 -0.245 0.000 1.122 218 F CA -1.249 56.675 58.000 -0.126 0.000 1.090 218 F CB 0.935 39.982 39.000 0.077 0.000 1.150 218 F HN 0.549 nan 8.300 nan 0.000 0.472 219 D N 2.098 122.334 120.400 -0.272 0.000 2.280 219 D HA 0.542 5.205 4.640 0.038 0.000 0.236 219 D C 0.402 176.645 176.300 -0.094 0.000 1.082 219 D CA 0.595 54.437 54.000 -0.264 0.000 0.834 219 D CB 1.208 41.728 40.800 -0.466 0.000 1.100 219 D HN 0.852 nan 8.370 nan 0.000 0.486 220 G N 3.965 112.788 108.800 0.038 0.000 2.725 220 G HA2 -0.263 3.720 3.960 0.038 0.000 0.220 220 G HA3 -0.263 3.720 3.960 0.038 0.000 0.220 220 G C 0.917 175.829 174.900 0.021 0.000 1.357 220 G CA 0.078 45.197 45.100 0.031 0.000 0.866 220 G HN 0.662 nan 8.290 nan 0.000 0.548 221 K N -0.604 119.805 120.400 0.014 0.000 2.032 221 K HA -0.121 4.222 4.320 0.038 0.000 0.209 221 K C 1.663 178.242 176.600 -0.035 0.000 1.048 221 K CA 1.930 58.221 56.287 0.007 0.000 0.927 221 K CB -0.220 32.290 32.500 0.017 0.000 0.712 221 K HN 0.284 nan 8.250 nan 0.000 0.441 222 N N 0.882 119.551 118.700 -0.052 0.000 2.461 222 N HA 0.034 4.797 4.740 0.038 0.000 0.188 222 N C -0.791 174.613 175.510 -0.176 0.000 1.134 222 N CA 0.294 53.290 53.050 -0.091 0.000 0.878 222 N CB 0.102 38.587 38.487 -0.002 0.000 0.972 222 N HN 0.237 nan 8.380 nan 0.000 0.456 223 K N -0.691 119.592 120.400 -0.194 0.000 3.393 223 K HA -0.184 4.159 4.320 0.038 0.000 0.272 223 K C -0.682 175.530 176.600 -0.648 0.000 1.004 223 K CA 0.380 56.486 56.287 -0.302 0.000 0.764 223 K CB -1.774 30.529 32.500 -0.328 0.000 1.373 223 K HN 0.244 nan 8.250 nan 0.000 0.458 224 A N 0.738 123.126 122.820 -0.721 0.000 2.388 224 A HA 0.415 4.758 4.320 0.038 0.000 0.257 224 A C 0.719 177.753 177.584 -0.916 0.000 1.095 224 A CA -0.535 50.646 52.037 -1.426 0.000 0.791 224 A CB 0.715 19.144 19.000 -0.952 0.000 1.029 224 A HN 0.212 nan 8.150 nan 0.000 0.489 225 V N 2.673 121.986 119.914 -1.001 0.000 2.540 225 V HA 0.162 4.305 4.120 0.038 0.000 0.297 225 V C 0.528 176.377 176.094 -0.407 0.000 1.024 225 V CA 0.708 62.753 62.300 -0.425 0.000 1.105 225 V CB 0.192 31.612 31.823 -0.673 0.000 0.938 225 V HN 0.900 nan 8.190 nan 0.000 0.482 226 K N 5.399 125.662 120.400 -0.228 0.000 2.468 226 K HA 0.528 4.871 4.320 0.038 0.000 0.252 226 K C -1.190 175.500 176.600 0.151 0.000 0.932 226 K CA -0.613 55.539 56.287 -0.226 0.000 0.794 226 K CB 1.527 33.762 32.500 -0.441 0.000 1.241 226 K HN 0.495 nan 8.250 nan 0.000 0.428 227 F N 4.481 124.299 119.950 -0.220 0.000 2.411 227 F HA 0.300 4.865 4.527 0.063 0.000 0.350 227 F C -1.445 174.158 175.800 -0.329 0.000 1.114 227 F CA -2.433 55.319 58.000 -0.412 0.000 1.135 227 F CB 1.379 39.629 39.000 -1.250 0.000 1.120 227 F HN 0.329 nan 8.300 nan 0.000 0.495 228 P HA 0.010 nan 4.420 nan 0.000 0.220 228 P C -0.317 176.878 177.300 -0.174 0.000 1.806 228 P CA 0.024 62.910 63.100 -0.358 0.000 0.976 228 P CB -0.281 31.084 31.700 -0.559 0.000 1.952 229 W N -0.070 121.078 121.300 -0.252 0.000 3.127 229 W HA 0.150 4.833 4.660 0.038 0.000 0.344 229 W C 1.102 177.542 176.519 -0.130 0.000 1.151 229 W CA -0.468 56.813 57.345 -0.106 0.000 1.765 229 W CB -0.594 28.915 29.460 0.081 0.000 1.085 229 W HN 0.128 nan 8.180 nan 0.000 0.596 230 D N 0.613 120.982 120.400 -0.052 0.000 2.133 230 D HA -0.161 4.501 4.640 0.038 0.000 0.195 230 D C 0.780 177.116 176.300 0.060 0.000 0.997 230 D CA 1.649 55.661 54.000 0.020 0.000 0.840 230 D CB -0.075 40.752 40.800 0.044 0.000 0.947 230 D HN 0.123 nan 8.370 nan 0.000 0.452 231 D N -0.501 119.921 120.400 0.036 0.000 2.368 231 D HA 0.353 5.016 4.640 0.038 0.000 0.218 231 D C 1.050 177.374 176.300 0.041 0.000 1.112 231 D CA 0.313 54.350 54.000 0.063 0.000 0.834 231 D CB 0.795 41.652 40.800 0.095 0.000 0.953 231 D HN 0.209 nan 8.370 nan 0.000 0.505 232 G N 0.582 109.404 108.800 0.036 0.000 2.541 232 G HA2 -0.181 3.802 3.960 0.038 0.000 0.686 232 G HA3 -0.181 3.802 3.960 0.038 0.000 0.686 232 G C 0.188 175.058 174.900 -0.051 0.000 1.286 232 G CA -0.493 44.603 45.100 -0.006 0.000 0.894 232 G HN 0.076 nan 8.290 nan 0.000 0.575 233 M N 0.056 119.568 119.600 -0.147 0.000 2.333 233 M HA 0.180 4.683 4.480 0.038 0.000 0.257 233 M C 1.038 177.285 176.300 -0.088 0.000 1.078 233 M CA 0.202 55.359 55.300 -0.238 0.000 1.005 233 M CB 0.222 32.516 32.600 -0.509 0.000 1.444 233 M HN 0.369 nan 8.290 nan 0.000 0.496 234 K N 0.549 120.927 120.400 -0.037 0.000 2.258 234 K HA 0.098 4.441 4.320 0.038 0.000 0.264 234 K C 1.096 177.742 176.600 0.076 0.000 1.007 234 K CA -0.346 55.941 56.287 0.000 0.000 0.941 234 K CB 1.863 34.360 32.500 -0.005 0.000 0.966 234 K HN -0.142 nan 8.250 nan 0.000 0.480 235 V N 2.320 122.276 119.914 0.070 0.000 2.324 235 V HA -0.304 3.839 4.120 0.038 0.000 0.250 235 V C 1.536 177.798 176.094 0.280 0.000 1.060 235 V CA 2.138 64.527 62.300 0.147 0.000 1.042 235 V CB -0.311 31.504 31.823 -0.012 0.000 0.650 235 V HN 0.750 nan 8.190 nan 0.000 0.450 236 E N 0.436 120.727 120.200 0.152 0.000 2.110 236 E HA -0.158 4.215 4.350 0.038 0.000 0.193 236 E C 2.048 178.720 176.600 0.120 0.000 0.988 236 E CA 1.578 58.051 56.400 0.122 0.000 0.804 236 E CB -0.344 29.391 29.700 0.058 0.000 0.745 236 E HN 0.647 nan 8.360 nan 0.000 0.458 237 N N 0.064 118.829 118.700 0.108 0.000 2.080 237 N HA -0.109 4.654 4.740 0.038 0.000 0.189 237 N C 1.757 177.332 175.510 0.109 0.000 1.036 237 N CA 1.233 54.335 53.050 0.087 0.000 0.846 237 N CB -0.233 38.287 38.487 0.055 0.000 1.015 237 N HN 0.214 nan 8.380 nan 0.000 0.423 238 M N 0.718 120.417 119.600 0.165 0.000 2.175 238 M HA -0.106 4.397 4.480 0.038 0.000 0.264 238 M C 2.105 178.436 176.300 0.052 0.000 1.063 238 M CA 1.162 56.535 55.300 0.121 0.000 1.119 238 M CB -0.206 32.644 32.600 0.417 0.000 1.377 238 M HN 0.204 nan 8.290 nan 0.000 0.415 239 E N 0.398 120.718 120.200 0.199 0.000 2.072 239 E HA -0.249 4.124 4.350 0.038 0.000 0.191 239 E C 2.159 178.766 176.600 0.012 0.000 0.985 239 E CA 1.115 57.533 56.400 0.031 0.000 0.801 239 E CB -0.021 29.800 29.700 0.202 0.000 0.750 239 E HN 0.421 nan 8.360 nan 0.000 0.452 240 Q N -0.096 119.729 119.800 0.040 0.000 2.119 240 Q HA -0.215 4.148 4.340 0.038 0.000 0.201 240 Q C 2.001 178.008 176.000 0.011 0.000 0.972 240 Q CA 1.414 57.230 55.803 0.022 0.000 0.847 240 Q CB -0.364 28.394 28.738 0.032 0.000 0.903 240 Q HN 0.482 nan 8.270 nan 0.000 0.433 241 Y N 0.312 120.539 120.300 -0.121 0.000 2.145 241 Y HA -0.284 4.280 4.550 0.024 0.000 0.286 241 Y C 1.660 177.432 175.900 -0.213 0.000 1.145 241 Y CA 2.002 59.986 58.100 -0.193 0.000 1.148 241 Y CB -0.493 37.789 38.460 -0.297 0.000 0.981 241 Y HN 0.099 nan 8.280 nan 0.000 0.507 242 Y N 0.478 120.667 120.300 -0.184 0.000 2.263 242 Y HA -0.144 4.438 4.550 0.054 0.000 0.292 242 Y C 2.260 178.028 175.900 -0.220 0.000 1.130 242 Y CA 1.366 59.286 58.100 -0.299 0.000 1.179 242 Y CB -0.706 37.566 38.460 -0.314 0.000 0.998 242 Y HN 0.188 nan 8.280 nan 0.000 0.532 243 D N -0.192 120.210 120.400 0.003 0.000 2.117 243 D HA -0.130 4.533 4.640 0.038 0.000 0.198 243 D C 2.022 178.294 176.300 -0.047 0.000 0.982 243 D CA 1.085 55.083 54.000 -0.003 0.000 0.828 243 D CB 0.006 40.833 40.800 0.046 0.000 0.967 243 D HN 0.132 nan 8.370 nan 0.000 0.464 244 K N 0.792 121.138 120.400 -0.091 0.000 2.057 244 K HA -0.060 4.283 4.320 0.038 0.000 0.207 244 K C 2.164 178.691 176.600 -0.122 0.000 1.049 244 K CA 0.576 56.803 56.287 -0.101 0.000 0.931 244 K CB -0.555 31.873 32.500 -0.119 0.000 0.714 244 K HN 0.422 nan 8.250 nan 0.000 0.440 245 I N -1.960 118.492 120.570 -0.196 0.000 3.735 245 I HA 0.279 4.472 4.170 0.038 0.000 0.310 245 I C 0.411 176.511 176.117 -0.028 0.000 1.270 245 I CA 0.134 61.352 61.300 -0.136 0.000 1.207 245 I CB -0.393 37.470 38.000 -0.228 0.000 1.013 245 I HN -0.023 nan 8.210 nan 0.000 0.452 246 A N 1.244 124.045 122.820 -0.032 0.000 2.640 246 A HA -0.290 4.053 4.320 0.038 0.000 0.300 246 A C 0.182 177.764 177.584 -0.003 0.000 1.499 246 A CA 0.846 52.868 52.037 -0.026 0.000 0.759 246 A CB -2.728 16.251 19.000 -0.035 0.000 1.048 246 A HN 0.708 nan 8.150 nan 0.000 0.450 247 F N 0.709 120.583 119.950 -0.126 0.000 2.384 247 F HA 0.620 5.185 4.527 0.063 0.000 0.338 247 F C 0.532 176.193 175.800 -0.232 0.000 1.103 247 F CA 0.385 58.300 58.000 -0.141 0.000 1.157 247 F CB 1.341 40.262 39.000 -0.132 0.000 1.167 247 F HN 0.202 nan 8.300 nan 0.000 0.529 248 S N 4.680 119.732 115.700 -1.079 0.000 2.549 248 S HA 0.225 4.718 4.470 0.038 0.000 0.280 248 S C 0.040 173.953 174.600 -1.146 0.000 1.109 248 S CA -0.764 56.894 58.200 -0.904 0.000 0.905 248 S CB 1.831 64.705 63.200 -0.543 0.000 1.081 248 S HN 0.703 nan 8.310 nan 0.000 0.477 249 D N 0.501 120.529 120.400 -0.619 0.000 2.162 249 D HA 0.096 4.758 4.640 0.038 0.000 0.203 249 D C 0.266 176.597 176.300 0.051 0.000 0.967 249 D CA 1.048 54.921 54.000 -0.213 0.000 0.840 249 D CB 0.389 41.170 40.800 -0.032 0.000 0.972 249 D HN 0.681 nan 8.370 nan 0.000 0.482 250 W N -0.566 120.519 121.300 -0.358 0.000 2.982 250 W HA 0.333 5.014 4.660 0.034 0.000 0.344 250 W C -1.913 174.490 176.519 -0.192 0.000 1.215 250 W CA -0.760 56.464 57.345 -0.202 0.000 1.182 250 W CB 0.507 29.916 29.460 -0.084 0.000 1.437 250 W HN -0.487 nan 8.180 nan 0.000 0.570 251 T N 2.910 117.284 114.554 -0.300 0.000 2.758 251 T HA 0.207 4.580 4.350 0.038 0.000 0.285 251 T C -0.499 173.982 174.700 -0.366 0.000 0.981 251 T CA -0.409 61.446 62.100 -0.407 0.000 0.965 251 T CB 0.552 69.321 68.868 -0.165 0.000 0.927 251 T HN 0.497 nan 8.240 nan 0.000 0.448 252 N N 1.909 120.291 118.700 -0.531 0.000 2.447 252 N HA 0.010 4.773 4.740 0.038 0.000 0.263 252 N C 1.435 176.902 175.510 -0.072 0.000 1.226 252 N CA -0.111 52.830 53.050 -0.181 0.000 0.906 252 N CB 0.611 38.924 38.487 -0.290 0.000 1.060 252 N HN 0.542 nan 8.380 nan 0.000 0.468 253 S N 3.054 118.769 115.700 0.024 0.000 2.561 253 S HA -0.014 4.479 4.470 0.038 0.000 0.225 253 S C 1.348 175.920 174.600 -0.047 0.000 0.977 253 S CA 0.277 58.480 58.200 0.005 0.000 0.926 253 S CB -0.186 63.045 63.200 0.052 0.000 0.769 253 S HN 0.582 nan 8.310 nan 0.000 0.533 254 L N 1.578 122.732 121.223 -0.115 0.000 2.200 254 L HA 0.143 4.506 4.340 0.038 0.000 0.200 254 L C 2.726 179.545 176.870 -0.085 0.000 1.072 254 L CA 1.098 55.848 54.840 -0.149 0.000 0.787 254 L CB -0.452 41.395 42.059 -0.353 0.000 0.957 254 L HN 0.487 nan 8.230 nan 0.000 0.459 255 S N -2.147 113.523 115.700 -0.049 0.000 2.524 255 S HA 0.063 4.556 4.470 0.038 0.000 0.215 255 S C 0.781 175.354 174.600 -0.044 0.000 0.986 255 S CA -0.378 57.821 58.200 -0.001 0.000 0.911 255 S CB 0.166 63.446 63.200 0.133 0.000 0.805 255 S HN 0.228 nan 8.310 nan 0.000 0.501 256 K N 1.187 121.544 120.400 -0.070 0.000 3.020 256 K HA -0.120 4.223 4.320 0.038 0.000 0.266 256 K C -0.634 175.884 176.600 -0.137 0.000 1.067 256 K CA 1.025 57.255 56.287 -0.096 0.000 0.780 256 K CB -3.078 29.381 32.500 -0.069 0.000 1.220 256 K HN 0.568 nan 8.250 nan 0.000 0.483 257 T N 3.077 117.536 114.554 -0.158 0.000 2.851 257 T HA 0.257 4.630 4.350 0.038 0.000 0.298 257 T C -2.326 172.174 174.700 -0.333 0.000 0.977 257 T CA -1.100 60.875 62.100 -0.207 0.000 1.126 257 T CB 1.118 69.888 68.868 -0.164 0.000 0.916 257 T HN -0.037 nan 8.240 nan 0.000 0.529 258 P HA 0.211 nan 4.420 nan 0.000 0.275 258 P C -0.375 176.633 177.300 -0.487 0.000 1.276 258 P CA -0.255 62.605 63.100 -0.400 0.000 0.782 258 P CB 0.307 31.826 31.700 -0.303 0.000 0.851 259 M N 3.202 122.358 119.600 -0.741 0.000 2.573 259 M HA 0.447 4.950 4.480 0.038 0.000 0.309 259 M C 0.091 176.034 176.300 -0.595 0.000 1.202 259 M CA -0.767 54.057 55.300 -0.794 0.000 0.975 259 M CB 0.711 32.339 32.600 -1.619 0.000 1.600 259 M HN 0.160 nan 8.290 nan 0.000 0.479 260 L N 1.405 122.436 121.223 -0.320 0.000 2.346 260 L HA 0.499 4.862 4.340 0.038 0.000 0.276 260 L C -0.337 176.621 176.870 0.147 0.000 1.006 260 L CA -0.823 53.902 54.840 -0.191 0.000 0.817 260 L CB 1.833 43.687 42.059 -0.342 0.000 1.272 260 L HN 0.560 nan 8.230 nan 0.000 0.421 261 K N 2.614 123.064 120.400 0.083 0.000 2.235 261 K HA 0.711 5.054 4.320 0.038 0.000 0.266 261 K C -0.737 175.881 176.600 0.030 0.000 0.980 261 K CA -0.193 56.097 56.287 0.006 0.000 0.849 261 K CB 1.705 33.996 32.500 -0.349 0.000 1.098 261 K HN 0.598 nan 8.250 nan 0.000 0.445 262 A N 3.819 126.637 122.820 -0.004 0.000 2.303 262 A HA 0.592 4.935 4.320 0.038 0.000 0.317 262 A C -1.018 176.367 177.584 -0.331 0.000 1.149 262 A CA -0.513 51.466 52.037 -0.096 0.000 0.822 262 A CB 0.571 19.387 19.000 -0.307 0.000 1.131 262 A HN 0.766 nan 8.150 nan 0.000 0.493 263 E N 0.662 120.664 120.200 -0.329 0.000 2.246 263 E HA 0.440 4.812 4.350 0.038 0.000 0.266 263 E C -1.124 175.185 176.600 -0.484 0.000 0.880 263 E CA -0.609 55.464 56.400 -0.545 0.000 0.762 263 E CB 0.929 30.224 29.700 -0.676 0.000 1.180 263 E HN 0.831 nan 8.360 nan 0.000 0.416 264 H N 0.563 119.690 119.070 0.095 0.000 1.828 264 H HA -0.152 4.426 4.556 0.036 0.000 0.319 264 H C -2.099 173.336 175.328 0.179 0.000 0.826 264 H CA -0.086 56.054 56.048 0.153 0.000 1.059 264 H CB -1.184 28.714 29.762 0.226 0.000 1.545 264 H HN 0.300 nan 8.280 nan 0.000 0.285 265 P HA 0.042 nan 4.420 nan 0.000 0.228 265 P C 0.169 177.631 177.300 0.270 0.000 1.748 265 P CA -0.091 63.153 63.100 0.239 0.000 0.909 265 P CB 0.464 32.239 31.700 0.125 0.000 1.882 266 E N -0.318 120.082 120.200 0.333 0.000 2.051 266 E HA -0.198 4.175 4.350 0.038 0.000 0.192 266 E C 1.629 178.381 176.600 0.253 0.000 0.991 266 E CA 1.402 57.965 56.400 0.271 0.000 0.799 266 E CB -0.844 28.982 29.700 0.210 0.000 0.748 266 E HN 0.312 nan 8.360 nan 0.000 0.449 267 Y N 1.562 121.998 120.300 0.228 0.000 2.097 267 Y HA -0.264 4.311 4.550 0.042 0.000 0.282 267 Y C 1.887 177.929 175.900 0.237 0.000 1.152 267 Y CA 2.052 60.317 58.100 0.276 0.000 1.136 267 Y CB -0.036 38.625 38.460 0.335 0.000 0.975 267 Y HN 0.000 nan 8.280 nan 0.000 0.498 268 E N -0.769 119.550 120.200 0.199 0.000 2.058 268 E HA -0.200 4.173 4.350 0.038 0.000 0.194 268 E C 2.303 178.876 176.600 -0.045 0.000 0.997 268 E CA 2.418 58.796 56.400 -0.037 0.000 0.801 268 E CB -0.640 29.055 29.700 -0.008 0.000 0.746 268 E HN 0.646 nan 8.360 nan 0.000 0.450 269 T N -1.900 112.686 114.554 0.053 0.000 2.857 269 T HA -0.174 4.199 4.350 0.038 0.000 0.266 269 T C 1.724 176.456 174.700 0.054 0.000 1.048 269 T CA 0.824 62.954 62.100 0.049 0.000 1.139 269 T CB -0.647 68.284 68.868 0.104 0.000 0.874 269 T HN 0.436 nan 8.240 nan 0.000 0.455 270 W N 2.587 123.815 121.300 -0.121 0.000 2.338 270 W HA -0.132 4.547 4.660 0.032 0.000 0.304 270 W C 2.002 178.405 176.519 -0.192 0.000 1.212 270 W CA 1.859 59.095 57.345 -0.181 0.000 1.264 270 W CB -0.781 28.488 29.460 -0.318 0.000 1.142 270 W HN 0.180 nan 8.180 nan 0.000 0.512 271 T N 0.902 115.150 114.554 -0.510 0.000 2.759 271 T HA -0.202 4.171 4.350 0.038 0.000 0.269 271 T C 1.929 176.341 174.700 -0.480 0.000 1.042 271 T CA 2.057 63.716 62.100 -0.736 0.000 1.140 271 T CB -0.830 67.733 68.868 -0.509 0.000 0.864 271 T HN 0.299 nan 8.240 nan 0.000 0.455 272 A N 1.129 123.774 122.820 -0.291 0.000 2.014 272 A HA 0.394 4.737 4.320 0.038 0.000 0.218 272 A C 1.556 179.035 177.584 -0.174 0.000 1.163 272 A CA 0.858 52.779 52.037 -0.193 0.000 0.652 272 A CB -0.797 18.133 19.000 -0.117 0.000 0.808 272 A HN 0.503 nan 8.150 nan 0.000 0.449 273 G N -1.376 107.316 108.800 -0.180 0.000 2.562 273 G HA2 0.377 4.359 3.960 0.038 0.000 0.275 273 G HA3 0.377 4.359 3.960 0.038 0.000 0.275 273 G C 0.725 175.524 174.900 -0.168 0.000 1.196 273 G CA -0.136 44.897 45.100 -0.111 0.000 0.908 273 G HN 0.144 nan 8.290 nan 0.000 0.524 274 I N -0.611 119.884 120.570 -0.126 0.000 2.361 274 I HA -0.090 4.103 4.170 0.038 0.000 0.251 274 I C 2.404 178.387 176.117 -0.224 0.000 1.133 274 I CA 1.604 62.794 61.300 -0.184 0.000 1.413 274 I CB -0.271 37.614 38.000 -0.192 0.000 1.073 274 I HN 0.646 nan 8.210 nan 0.000 0.424 275 H N -0.529 118.488 119.070 -0.088 0.000 2.321 275 H HA -0.042 4.536 4.556 0.037 0.000 0.300 275 H C 2.263 177.482 175.328 -0.182 0.000 1.087 275 H CA 1.635 57.653 56.048 -0.050 0.000 1.319 275 H CB -0.749 29.067 29.762 0.089 0.000 1.379 275 H HN 0.398 nan 8.280 nan 0.000 0.501 276 G N 0.782 109.313 108.800 -0.449 0.000 2.440 276 G HA2 -0.280 3.703 3.960 0.038 0.000 0.218 276 G HA3 -0.280 3.703 3.960 0.038 0.000 0.218 276 G C 1.444 175.984 174.900 -0.601 0.000 1.154 276 G CA 0.846 45.282 45.100 -1.107 0.000 0.767 276 G HN 0.330 nan 8.290 nan 0.000 0.552 277 K N 0.262 120.425 120.400 -0.395 0.000 2.209 277 K HA -0.014 4.329 4.320 0.038 0.000 0.204 277 K C 1.408 177.903 176.600 -0.174 0.000 1.048 277 K CA 0.790 56.923 56.287 -0.257 0.000 0.940 277 K CB -0.019 32.362 32.500 -0.199 0.000 0.729 277 K HN 0.202 nan 8.250 nan 0.000 0.451 278 N N 1.289 119.900 118.700 -0.148 0.000 2.276 278 N HA -0.029 4.734 4.740 0.038 0.000 0.212 278 N C -0.381 175.105 175.510 -0.039 0.000 1.127 278 N CA 0.076 53.073 53.050 -0.088 0.000 0.834 278 N CB 0.313 38.748 38.487 -0.087 0.000 1.014 278 N HN 0.084 nan 8.380 nan 0.000 0.491 279 N N 0.553 119.233 118.700 -0.032 0.000 2.708 279 N HA -0.172 4.591 4.740 0.038 0.000 0.251 279 N C -1.078 174.529 175.510 0.161 0.000 1.017 279 N CA 0.269 53.370 53.050 0.085 0.000 0.742 279 N CB -1.099 37.437 38.487 0.082 0.000 0.943 279 N HN -0.038 nan 8.380 nan 0.000 0.539 280 V N 1.130 121.170 119.914 0.209 0.000 2.427 280 V HA 0.190 4.333 4.120 0.038 0.000 0.268 280 V C 1.313 177.660 176.094 0.420 0.000 1.046 280 V CA 0.026 62.472 62.300 0.245 0.000 0.970 280 V CB 0.718 32.706 31.823 0.274 0.000 1.001 280 V HN 0.455 nan 8.190 nan 0.000 0.476 281 T N 1.759 116.463 114.554 0.250 0.000 2.868 281 T HA 0.081 4.454 4.350 0.038 0.000 0.292 281 T C 1.427 176.055 174.700 -0.121 0.000 1.028 281 T CA -0.297 61.877 62.100 0.123 0.000 1.059 281 T CB 0.961 69.906 68.868 0.128 0.000 0.991 281 T HN 0.667 nan 8.240 nan 0.000 0.531 282 C N 1.358 120.389 119.300 -0.449 0.000 2.403 282 C HA -0.072 4.411 4.460 0.038 0.000 0.279 282 C C 2.638 177.577 174.990 -0.085 0.000 1.269 282 C CA -0.014 58.808 59.018 -0.327 0.000 1.774 282 C CB -1.773 25.726 27.740 -0.402 0.000 1.993 282 C HN 0.856 nan 8.230 nan 0.000 0.496 283 I N 1.538 122.066 120.570 -0.070 0.000 2.252 283 I HA -0.131 4.062 4.170 0.038 0.000 0.245 283 I C 2.138 178.245 176.117 -0.016 0.000 1.102 283 I CA 1.513 62.802 61.300 -0.019 0.000 1.385 283 I CB -0.865 37.140 38.000 0.008 0.000 1.064 283 I HN 0.268 nan 8.210 nan 0.000 0.414 284 D N -0.080 120.314 120.400 -0.010 0.000 2.149 284 D HA -0.211 4.452 4.640 0.038 0.000 0.194 284 D C 2.248 178.487 176.300 -0.102 0.000 1.001 284 D CA 1.697 55.675 54.000 -0.036 0.000 0.849 284 D CB -0.215 40.574 40.800 -0.019 0.000 0.939 284 D HN 0.374 nan 8.370 nan 0.000 0.449 285 C N -0.908 118.305 119.300 -0.146 0.000 2.525 285 C HA 0.084 4.567 4.460 0.038 0.000 0.291 285 C C 2.285 177.091 174.990 -0.308 0.000 1.351 285 C CA -0.134 58.714 59.018 -0.284 0.000 1.771 285 C CB -0.588 26.907 27.740 -0.408 0.000 2.177 285 C HN 0.428 nan 8.230 nan 0.000 0.510 286 H N -0.686 118.312 119.070 -0.120 0.000 2.595 286 H HA 0.291 4.870 4.556 0.039 0.000 0.265 286 H C 0.568 175.843 175.328 -0.087 0.000 0.953 286 H CA 0.809 56.794 56.048 -0.105 0.000 1.197 286 H CB 0.253 29.941 29.762 -0.123 0.000 1.438 286 H HN 0.430 nan 8.280 nan 0.000 0.531 287 M N 2.029 121.637 119.600 0.013 0.000 2.720 287 M HA 0.231 4.734 4.480 0.038 0.000 0.250 287 M C -2.714 173.566 176.300 -0.034 0.000 1.280 287 M CA -1.579 53.709 55.300 -0.020 0.000 0.579 287 M CB 2.390 34.954 32.600 -0.060 0.000 1.469 287 M HN -0.154 nan 8.290 nan 0.000 0.416 288 P HA 0.099 nan 4.420 nan 0.000 0.271 288 P C -0.791 176.458 177.300 -0.084 0.000 1.218 288 P CA -0.138 62.924 63.100 -0.064 0.000 0.780 288 P CB 0.686 32.339 31.700 -0.078 0.000 0.901 289 K N 1.575 121.931 120.400 -0.072 0.000 2.416 289 K HA 0.264 4.607 4.320 0.038 0.000 0.283 289 K C 0.374 176.885 176.600 -0.149 0.000 1.037 289 K CA -0.086 56.141 56.287 -0.100 0.000 0.995 289 K CB 0.248 32.727 32.500 -0.036 0.000 0.938 289 K HN 0.381 nan 8.250 nan 0.000 0.475 290 V N -0.153 119.588 119.914 -0.289 0.000 3.141 290 V HA 0.468 4.611 4.120 0.038 0.000 0.312 290 V C -0.630 175.317 176.094 -0.245 0.000 1.157 290 V CA -1.193 60.947 62.300 -0.267 0.000 1.041 290 V CB 2.028 33.681 31.823 -0.283 0.000 1.071 290 V HN 0.647 nan 8.190 nan 0.000 0.441 291 Q N 2.043 121.815 119.800 -0.048 0.000 2.282 291 Q HA 0.441 4.804 4.340 0.038 0.000 0.260 291 Q C -0.494 175.656 176.000 0.250 0.000 0.964 291 Q CA -0.711 55.154 55.803 0.102 0.000 0.880 291 Q CB 1.911 30.694 28.738 0.076 0.000 1.286 291 Q HN 0.989 nan 8.270 nan 0.000 0.445 292 N N 0.620 119.545 118.700 0.375 0.000 2.327 292 N HA 0.117 4.880 4.740 0.038 0.000 0.257 292 N C 0.581 176.175 175.510 0.140 0.000 1.281 292 N CA 0.289 53.504 53.050 0.275 0.000 0.942 292 N CB 0.243 38.807 38.487 0.129 0.000 1.199 292 N HN 0.574 nan 8.380 nan 0.000 0.532 293 A N -0.271 122.607 122.820 0.096 0.000 1.940 293 A HA -0.200 4.143 4.320 0.038 0.000 0.219 293 A C 1.488 179.103 177.584 0.053 0.000 1.176 293 A CA 1.728 53.805 52.037 0.066 0.000 0.631 293 A CB -0.941 18.088 19.000 0.049 0.000 0.814 293 A HN 0.823 nan 8.150 nan 0.000 0.446 294 E N -1.041 119.187 120.200 0.048 0.000 2.512 294 E HA 0.333 4.706 4.350 0.038 0.000 0.195 294 E C 1.131 177.760 176.600 0.048 0.000 1.083 294 E CA 0.566 56.988 56.400 0.038 0.000 0.873 294 E CB -0.330 29.385 29.700 0.024 0.000 0.897 294 E HN 0.749 nan 8.360 nan 0.000 0.514 295 G N 1.518 110.358 108.800 0.066 0.000 2.148 295 G HA2 -0.394 3.589 3.960 0.038 0.000 0.254 295 G HA3 -0.394 3.589 3.960 0.038 0.000 0.254 295 G C 0.232 175.180 174.900 0.080 0.000 0.981 295 G CA 0.359 45.500 45.100 0.068 0.000 0.670 295 G HN 0.298 nan 8.290 nan 0.000 0.528 296 K N 0.212 120.672 120.400 0.099 0.000 2.322 296 K HA 0.518 4.861 4.320 0.038 0.000 0.283 296 K C 0.193 176.911 176.600 0.198 0.000 1.042 296 K CA -0.848 55.509 56.287 0.117 0.000 0.958 296 K CB 0.378 32.933 32.500 0.092 0.000 0.984 296 K HN 0.090 nan 8.250 nan 0.000 0.473 297 L N 6.183 127.497 121.223 0.152 0.000 2.331 297 L HA 0.239 4.602 4.340 0.038 0.000 0.278 297 L C -0.865 176.140 176.870 0.225 0.000 1.106 297 L CA 0.215 55.136 54.840 0.135 0.000 0.824 297 L CB 0.186 42.285 42.059 0.067 0.000 1.142 297 L HN 0.609 nan 8.230 nan 0.000 0.443 298 Y N 0.164 120.505 120.300 0.068 0.000 2.625 298 Y HA 0.597 5.169 4.550 0.038 0.000 0.338 298 Y C -0.479 175.491 175.900 0.117 0.000 1.123 298 Y CA -1.282 56.871 58.100 0.088 0.000 1.046 298 Y CB 0.714 39.223 38.460 0.083 0.000 1.299 298 Y HN 0.358 nan 8.280 nan 0.000 0.464 299 T N 2.556 117.223 114.554 0.188 0.000 2.779 299 T HA 0.063 4.436 4.350 0.038 0.000 0.296 299 T C -0.635 174.220 174.700 0.257 0.000 0.938 299 T CA 0.016 62.200 62.100 0.141 0.000 1.119 299 T CB -0.028 68.977 68.868 0.229 0.000 0.891 299 T HN 0.601 nan 8.240 nan 0.000 0.526 300 D N 1.616 122.020 120.400 0.006 0.000 2.401 300 D HA 0.011 4.674 4.640 0.038 0.000 0.254 300 D C 0.542 176.987 176.300 0.242 0.000 1.192 300 D CA 0.031 54.110 54.000 0.132 0.000 0.885 300 D CB 0.594 41.388 40.800 -0.009 0.000 1.147 300 D HN 0.522 nan 8.370 nan 0.000 0.478 301 H N 1.943 121.151 119.070 0.230 0.000 2.551 301 H HA 0.140 4.719 4.556 0.038 0.000 0.271 301 H C 0.339 175.780 175.328 0.189 0.000 0.984 301 H CA 0.029 56.223 56.048 0.242 0.000 1.164 301 H CB 0.295 30.258 29.762 0.336 0.000 1.437 301 H HN 0.247 nan 8.280 nan 0.000 0.550 302 K N 1.932 122.466 120.400 0.223 0.000 2.121 302 K HA 0.081 4.424 4.320 0.038 0.000 0.235 302 K C -0.643 175.991 176.600 0.056 0.000 1.200 302 K CA -0.153 56.200 56.287 0.109 0.000 1.115 302 K CB -0.687 31.871 32.500 0.096 0.000 1.474 302 K HN 0.250 nan 8.250 nan 0.000 0.295 303 I N 2.996 123.574 120.570 0.014 0.000 2.505 303 I HA 0.072 4.265 4.170 0.038 0.000 0.287 303 I C 0.961 177.035 176.117 -0.071 0.000 1.104 303 I CA 0.253 61.524 61.300 -0.049 0.000 1.387 303 I CB 0.755 38.664 38.000 -0.152 0.000 1.404 303 I HN 0.701 nan 8.210 nan 0.000 0.528 304 G N 5.666 114.494 108.800 0.045 0.000 2.694 304 G HA2 0.087 4.070 3.960 0.038 0.000 0.246 304 G HA3 0.087 4.070 3.960 0.038 0.000 0.246 304 G C -1.174 173.831 174.900 0.176 0.000 1.205 304 G CA -0.564 44.581 45.100 0.074 0.000 0.891 304 G HN 0.451 nan 8.290 nan 0.000 0.515 305 N N 1.343 120.117 118.700 0.124 0.000 2.442 305 N HA 0.264 5.027 4.740 0.038 0.000 0.265 305 N C -1.500 174.026 175.510 0.027 0.000 1.138 305 N CA -1.416 51.704 53.050 0.117 0.000 0.956 305 N CB 1.896 40.478 38.487 0.158 0.000 1.067 305 N HN -0.083 nan 8.380 nan 0.000 0.474 306 P HA -0.100 nan 4.420 nan 0.000 0.217 306 P C 0.870 178.076 177.300 -0.156 0.000 1.148 306 P CA 1.255 64.192 63.100 -0.273 0.000 0.828 306 P CB 0.009 31.386 31.700 -0.539 0.000 0.783 307 F N -0.382 119.596 119.950 0.047 0.000 2.451 307 F HA -0.130 4.420 4.527 0.039 0.000 0.299 307 F C 1.769 177.634 175.800 0.108 0.000 1.101 307 F CA 0.779 58.855 58.000 0.126 0.000 1.436 307 F CB -0.584 38.474 39.000 0.096 0.000 1.074 307 F HN -0.092 nan 8.300 nan 0.000 0.553 308 D N -0.299 120.230 120.400 0.215 0.000 2.218 308 D HA -0.172 4.491 4.640 0.038 0.000 0.204 308 D C 0.782 177.159 176.300 0.130 0.000 0.976 308 D CA 1.183 55.271 54.000 0.148 0.000 0.853 308 D CB -0.318 40.544 40.800 0.104 0.000 0.939 308 D HN 0.313 nan 8.370 nan 0.000 0.481 309 N N -0.565 118.203 118.700 0.113 0.000 2.679 309 N HA 0.041 4.804 4.740 0.038 0.000 0.302 309 N C 0.324 175.896 175.510 0.103 0.000 1.941 309 N CA -0.241 52.866 53.050 0.095 0.000 0.875 309 N CB -0.034 38.476 38.487 0.039 0.000 1.278 309 N HN -0.175 nan 8.380 nan 0.000 0.490 310 F N 1.986 121.959 119.950 0.038 0.000 2.120 310 F HA -0.153 4.397 4.527 0.038 0.000 0.300 310 F C 2.215 178.028 175.800 0.021 0.000 1.095 310 F CA 2.001 60.023 58.000 0.036 0.000 1.249 310 F CB 0.050 39.131 39.000 0.135 0.000 0.995 310 F HN 0.350 nan 8.300 nan 0.000 0.480 311 A N -0.298 122.632 122.820 0.184 0.000 2.024 311 A HA -0.221 4.122 4.320 0.038 0.000 0.220 311 A C 1.905 179.464 177.584 -0.042 0.000 1.164 311 A CA 1.903 53.986 52.037 0.077 0.000 0.643 311 A CB -0.563 18.507 19.000 0.116 0.000 0.806 311 A HN 0.678 nan 8.150 nan 0.000 0.451 312 Q N -1.117 118.647 119.800 -0.061 0.000 2.217 312 Q HA 0.073 4.436 4.340 0.038 0.000 0.217 312 Q C 1.198 177.120 176.000 -0.129 0.000 0.844 312 Q CA 0.793 56.548 55.803 -0.080 0.000 0.957 312 Q CB 0.414 29.121 28.738 -0.052 0.000 1.127 312 Q HN 0.815 nan 8.270 nan 0.000 0.503 313 T N -3.049 111.384 114.554 -0.201 0.000 3.066 313 T HA 0.014 4.387 4.350 0.038 0.000 0.176 313 T C 2.064 176.567 174.700 -0.328 0.000 0.826 313 T CA 0.522 62.474 62.100 -0.247 0.000 1.280 313 T CB -0.723 67.986 68.868 -0.264 0.000 2.214 313 T HN 0.218 nan 8.240 nan 0.000 0.399 314 C N 2.821 121.816 119.300 -0.508 0.000 2.413 314 C HA 0.249 4.732 4.460 0.038 0.000 0.276 314 C C 3.372 178.120 174.990 -0.405 0.000 1.248 314 C CA 0.747 59.494 59.018 -0.452 0.000 1.742 314 C CB -1.902 25.479 27.740 -0.598 0.000 2.017 314 C HN 0.820 nan 8.230 nan 0.000 0.481 315 A N 1.388 123.789 122.820 -0.699 0.000 2.125 315 A HA -0.159 4.183 4.320 0.038 0.000 0.219 315 A C 1.809 179.298 177.584 -0.159 0.000 1.156 315 A CA 1.527 53.354 52.037 -0.350 0.000 0.671 315 A CB -0.556 18.285 19.000 -0.264 0.000 0.794 315 A HN 0.678 nan 8.150 nan 0.000 0.459 316 N N -0.793 117.804 118.700 -0.172 0.000 2.381 316 N HA -0.090 4.673 4.740 0.038 0.000 0.182 316 N C 1.064 176.503 175.510 -0.119 0.000 1.025 316 N CA 1.522 54.501 53.050 -0.118 0.000 0.888 316 N CB -0.305 38.114 38.487 -0.114 0.000 0.965 316 N HN 0.577 nan 8.380 nan 0.000 0.438 317 C N -1.641 117.567 119.300 -0.152 0.000 3.730 317 C HA 0.264 4.747 4.460 0.038 0.000 0.397 317 C C 0.271 175.059 174.990 -0.338 0.000 1.468 317 C CA -0.456 58.419 59.018 -0.237 0.000 1.931 317 C CB 0.024 27.590 27.740 -0.291 0.000 2.773 317 C HN 0.295 nan 8.230 nan 0.000 0.692 318 H N 0.828 119.871 119.070 -0.046 0.000 2.524 318 H HA 0.288 4.867 4.556 0.038 0.000 0.353 318 H C 0.770 176.121 175.328 0.039 0.000 1.136 318 H CA 0.533 56.586 56.048 0.009 0.000 1.193 318 H CB 1.845 31.629 29.762 0.036 0.000 1.558 318 H HN 0.231 nan 8.280 nan 0.000 0.515 319 T N -0.348 114.323 114.554 0.196 0.000 3.057 319 T HA 0.033 4.406 4.350 0.038 0.000 0.254 319 T C 0.621 175.431 174.700 0.183 0.000 1.094 319 T CA -0.151 62.040 62.100 0.151 0.000 1.088 319 T CB 0.335 69.262 68.868 0.098 0.000 0.934 319 T HN 0.342 nan 8.240 nan 0.000 0.497 320 Q N 3.065 122.997 119.800 0.220 0.000 2.421 320 Q HA 0.380 4.743 4.340 0.038 0.000 0.255 320 Q C -0.046 176.100 176.000 0.244 0.000 1.013 320 Q CA -0.180 55.734 55.803 0.185 0.000 0.895 320 Q CB 0.373 29.200 28.738 0.148 0.000 1.271 320 Q HN 0.628 nan 8.270 nan 0.000 0.460 321 D N -0.307 120.161 120.400 0.114 0.000 2.383 321 D HA 0.054 4.717 4.640 0.038 0.000 0.248 321 D C 0.497 176.640 176.300 -0.263 0.000 1.170 321 D CA -0.508 53.494 54.000 0.003 0.000 0.977 321 D CB 0.664 41.439 40.800 -0.042 0.000 1.120 321 D HN 0.488 nan 8.370 nan 0.000 0.481 322 K N -0.029 119.899 120.400 -0.787 0.000 2.032 322 K HA -0.223 4.120 4.320 0.038 0.000 0.209 322 K C 1.932 178.235 176.600 -0.496 0.000 1.048 322 K CA 1.510 57.069 56.287 -1.214 0.000 0.927 322 K CB -0.478 31.358 32.500 -1.107 0.000 0.712 322 K HN 0.513 nan 8.250 nan 0.000 0.441 323 A N 0.810 123.438 122.820 -0.320 0.000 1.930 323 A HA -0.063 4.280 4.320 0.038 0.000 0.217 323 A C 2.292 179.779 177.584 -0.161 0.000 1.175 323 A CA 1.735 53.639 52.037 -0.221 0.000 0.627 323 A CB -0.719 18.188 19.000 -0.155 0.000 0.815 323 A HN 0.493 nan 8.150 nan 0.000 0.443 324 A N -0.643 122.110 122.820 -0.112 0.000 1.877 324 A HA -0.009 4.334 4.320 0.038 0.000 0.216 324 A C 1.992 179.565 177.584 -0.018 0.000 1.186 324 A CA 1.720 53.729 52.037 -0.048 0.000 0.620 324 A CB -0.488 18.505 19.000 -0.012 0.000 0.822 324 A HN 0.387 nan 8.150 nan 0.000 0.443 325 L N -0.289 120.949 121.223 0.026 0.000 2.109 325 L HA -0.113 4.250 4.340 0.038 0.000 0.207 325 L C 2.614 179.542 176.870 0.097 0.000 1.086 325 L CA 1.726 56.658 54.840 0.154 0.000 0.760 325 L CB -1.117 41.182 42.059 0.400 0.000 0.910 325 L HN 0.471 nan 8.230 nan 0.000 0.437 326 Q N -0.633 119.052 119.800 -0.192 0.000 2.096 326 Q HA -0.283 4.080 4.340 0.038 0.000 0.204 326 Q C 2.194 178.065 176.000 -0.214 0.000 0.982 326 Q CA 1.892 57.394 55.803 -0.502 0.000 0.850 326 Q CB -0.139 28.183 28.738 -0.693 0.000 0.901 326 Q HN 0.404 nan 8.270 nan 0.000 0.422 327 K N 0.338 120.658 120.400 -0.134 0.000 2.097 327 K HA -0.138 4.205 4.320 0.038 0.000 0.206 327 K C 1.894 178.480 176.600 -0.024 0.000 1.049 327 K CA 1.080 57.322 56.287 -0.075 0.000 0.933 327 K CB 0.022 32.485 32.500 -0.061 0.000 0.717 327 K HN -0.008 nan 8.250 nan 0.000 0.442 328 V N 0.590 120.508 119.914 0.006 0.000 2.295 328 V HA -0.232 3.911 4.120 0.038 0.000 0.246 328 V C 2.293 178.432 176.094 0.075 0.000 1.049 328 V CA 1.679 64.004 62.300 0.042 0.000 1.024 328 V CB -0.177 31.680 31.823 0.056 0.000 0.648 328 V HN 0.199 nan 8.190 nan 0.000 0.447 329 V N 0.308 120.290 119.914 0.114 0.000 2.343 329 V HA -0.241 3.902 4.120 0.038 0.000 0.247 329 V C 2.687 178.876 176.094 0.158 0.000 1.051 329 V CA 1.925 64.342 62.300 0.196 0.000 1.036 329 V CB -1.156 30.855 31.823 0.313 0.000 0.654 329 V HN 0.560 nan 8.190 nan 0.000 0.451 330 A N -0.415 122.431 122.820 0.043 0.000 1.933 330 A HA -0.274 4.069 4.320 0.038 0.000 0.218 330 A C 2.296 179.873 177.584 -0.011 0.000 1.175 330 A CA 1.998 54.025 52.037 -0.016 0.000 0.628 330 A CB -0.459 18.507 19.000 -0.057 0.000 0.814 330 A HN 0.641 nan 8.150 nan 0.000 0.444 331 E N -0.596 119.611 120.200 0.011 0.000 2.072 331 E HA -0.213 4.160 4.350 0.038 0.000 0.191 331 E C 2.170 178.787 176.600 0.028 0.000 0.985 331 E CA 1.003 57.410 56.400 0.012 0.000 0.801 331 E CB -0.025 29.685 29.700 0.015 0.000 0.750 331 E HN 0.444 nan 8.360 nan 0.000 0.452 332 R N 0.778 121.316 120.500 0.064 0.000 2.120 332 R HA -0.078 4.285 4.340 0.038 0.000 0.234 332 R C 2.257 178.602 176.300 0.075 0.000 1.123 332 R CA 1.361 57.515 56.100 0.089 0.000 0.975 332 R CB -0.229 30.153 30.300 0.138 0.000 0.866 332 R HN 0.086 nan 8.270 nan 0.000 0.446 333 K N 0.044 120.447 120.400 0.005 0.000 2.057 333 K HA -0.230 4.112 4.320 0.038 0.000 0.207 333 K C 2.004 178.549 176.600 -0.092 0.000 1.049 333 K CA 1.586 57.750 56.287 -0.204 0.000 0.931 333 K CB 0.077 32.269 32.500 -0.512 0.000 0.714 333 K HN -0.019 nan 8.250 nan 0.000 0.440 334 Q N 0.468 120.239 119.800 -0.048 0.000 2.123 334 Q HA -0.021 4.342 4.340 0.038 0.000 0.199 334 Q C 1.875 177.877 176.000 0.003 0.000 0.966 334 Q CA 1.813 57.603 55.803 -0.022 0.000 0.845 334 Q CB -0.166 28.561 28.738 -0.018 0.000 0.907 334 Q HN 0.217 nan 8.270 nan 0.000 0.439 335 S N -0.034 115.674 115.700 0.014 0.000 2.359 335 S HA -0.105 4.388 4.470 0.038 0.000 0.224 335 S C 1.829 176.450 174.600 0.036 0.000 1.035 335 S CA 1.388 59.604 58.200 0.026 0.000 1.018 335 S CB -0.309 62.910 63.200 0.033 0.000 0.876 335 S HN 0.425 nan 8.310 nan 0.000 0.448 336 I N 1.799 122.395 120.570 0.043 0.000 2.252 336 I HA -0.171 4.022 4.170 0.038 0.000 0.245 336 I C 2.531 178.683 176.117 0.057 0.000 1.102 336 I CA 0.895 62.229 61.300 0.056 0.000 1.385 336 I CB -0.407 37.637 38.000 0.074 0.000 1.064 336 I HN 0.376 nan 8.210 nan 0.000 0.414 337 N N 1.064 119.788 118.700 0.040 0.000 2.120 337 N HA -0.263 4.500 4.740 0.038 0.000 0.188 337 N C 1.605 177.148 175.510 0.055 0.000 1.024 337 N CA 2.104 55.184 53.050 0.049 0.000 0.852 337 N CB -0.073 38.428 38.487 0.024 0.000 1.003 337 N HN 0.347 nan 8.380 nan 0.000 0.424 338 D N 0.185 120.609 120.400 0.040 0.000 2.092 338 D HA -0.181 4.482 4.640 0.038 0.000 0.193 338 D C 2.156 178.484 176.300 0.047 0.000 0.994 338 D CA 0.962 54.984 54.000 0.036 0.000 0.828 338 D CB -0.144 40.672 40.800 0.027 0.000 0.963 338 D HN 0.171 nan 8.370 nan 0.000 0.450 339 L N 0.937 122.192 121.223 0.053 0.000 2.056 339 L HA -0.065 4.298 4.340 0.038 0.000 0.207 339 L C 2.192 179.118 176.870 0.093 0.000 1.078 339 L CA 1.849 56.726 54.840 0.062 0.000 0.749 339 L CB -0.895 41.200 42.059 0.059 0.000 0.901 339 L HN 0.050 nan 8.230 nan 0.000 0.433 340 K N -0.154 120.322 120.400 0.125 0.000 2.059 340 K HA -0.246 4.097 4.320 0.038 0.000 0.212 340 K C 2.085 178.789 176.600 0.174 0.000 1.050 340 K CA 2.476 58.892 56.287 0.216 0.000 0.927 340 K CB -0.421 32.205 32.500 0.209 0.000 0.714 340 K HN 0.444 nan 8.250 nan 0.000 0.447 341 I N 1.013 121.646 120.570 0.106 0.000 2.226 341 I HA -0.285 3.908 4.170 0.038 0.000 0.245 341 I C 2.359 178.485 176.117 0.015 0.000 1.100 341 I CA 1.437 62.768 61.300 0.051 0.000 1.374 341 I CB -0.227 37.799 38.000 0.043 0.000 1.057 341 I HN 0.239 nan 8.210 nan 0.000 0.413 342 K N 0.392 120.809 120.400 0.028 0.000 2.032 342 K HA -0.167 4.176 4.320 0.038 0.000 0.209 342 K C 2.049 178.646 176.600 -0.004 0.000 1.048 342 K CA 1.529 57.826 56.287 0.017 0.000 0.927 342 K CB -0.338 32.177 32.500 0.026 0.000 0.712 342 K HN 0.146 nan 8.250 nan 0.000 0.441 343 V N 1.830 121.746 119.914 0.002 0.000 2.343 343 V HA -0.250 3.893 4.120 0.038 0.000 0.247 343 V C 2.024 177.999 176.094 -0.198 0.000 1.051 343 V CA 1.822 64.096 62.300 -0.043 0.000 1.036 343 V CB -0.488 31.365 31.823 0.049 0.000 0.654 343 V HN 0.341 nan 8.190 nan 0.000 0.451 344 E N -0.085 119.956 120.200 -0.266 0.000 2.077 344 E HA -0.238 4.135 4.350 0.038 0.000 0.193 344 E C 2.008 178.454 176.600 -0.257 0.000 0.989 344 E CA 1.447 57.591 56.400 -0.427 0.000 0.800 344 E CB -0.226 29.269 29.700 -0.341 0.000 0.746 344 E HN 0.593 nan 8.360 nan 0.000 0.452 345 D N 0.596 120.917 120.400 -0.133 0.000 2.123 345 D HA -0.163 4.500 4.640 0.038 0.000 0.196 345 D C 2.063 178.365 176.300 0.004 0.000 0.992 345 D CA 0.902 54.856 54.000 -0.076 0.000 0.833 345 D CB -0.174 40.626 40.800 0.000 0.000 0.954 345 D HN 0.138 nan 8.370 nan 0.000 0.455 346 Q N 0.114 119.920 119.800 0.010 0.000 2.096 346 Q HA -0.087 4.276 4.340 0.038 0.000 0.204 346 Q C 2.641 178.622 176.000 -0.031 0.000 0.982 346 Q CA 0.665 56.489 55.803 0.035 0.000 0.850 346 Q CB -0.354 28.376 28.738 -0.014 0.000 0.901 346 Q HN 0.402 nan 8.270 nan 0.000 0.422 347 L N -0.220 120.914 121.223 -0.149 0.000 2.109 347 L HA -0.125 4.238 4.340 0.038 0.000 0.207 347 L C 2.478 179.263 176.870 -0.141 0.000 1.086 347 L CA 0.485 55.189 54.840 -0.226 0.000 0.760 347 L CB -0.470 41.381 42.059 -0.348 0.000 0.910 347 L HN 0.010 nan 8.230 nan 0.000 0.437 348 V N -0.587 119.263 119.914 -0.107 0.000 2.287 348 V HA -0.324 3.819 4.120 0.038 0.000 0.248 348 V C 2.571 178.713 176.094 0.080 0.000 1.053 348 V CA 1.735 64.021 62.300 -0.023 0.000 1.027 348 V CB -0.752 31.011 31.823 -0.100 0.000 0.646 348 V HN 0.455 nan 8.190 nan 0.000 0.447 349 H N 0.133 119.252 119.070 0.082 0.000 2.319 349 H HA -0.113 4.466 4.556 0.038 0.000 0.299 349 H C 2.397 177.754 175.328 0.049 0.000 1.092 349 H CA 1.839 57.940 56.048 0.088 0.000 1.302 349 H CB -0.547 29.225 29.762 0.017 0.000 1.373 349 H HN 0.465 nan 8.280 nan 0.000 0.497 350 A N 1.398 124.259 122.820 0.068 0.000 1.908 350 A HA -0.218 4.125 4.320 0.038 0.000 0.218 350 A C 2.156 179.675 177.584 -0.110 0.000 1.181 350 A CA 1.614 53.608 52.037 -0.072 0.000 0.627 350 A CB -0.679 18.202 19.000 -0.198 0.000 0.818 350 A HN 0.457 nan 8.150 nan 0.000 0.445 351 H N -1.884 117.135 119.070 -0.085 0.000 2.353 351 H HA -0.098 4.480 4.556 0.037 0.000 0.300 351 H C 1.948 177.146 175.328 -0.216 0.000 1.090 351 H CA 1.748 57.677 56.048 -0.199 0.000 1.327 351 H CB -0.451 29.118 29.762 -0.321 0.000 1.383 351 H HN 0.561 nan 8.280 nan 0.000 0.508 352 F N 1.309 121.312 119.950 0.088 0.000 2.186 352 F HA -0.075 4.476 4.527 0.039 0.000 0.299 352 F C 2.522 178.343 175.800 0.035 0.000 1.090 352 F CA 0.877 58.908 58.000 0.051 0.000 1.307 352 F CB -0.213 38.809 39.000 0.036 0.000 1.019 352 F HN 0.153 nan 8.300 nan 0.000 0.489 353 E N -0.103 120.217 120.200 0.200 0.000 2.106 353 E HA -0.165 4.208 4.350 0.038 0.000 0.192 353 E C 2.394 179.022 176.600 0.046 0.000 0.984 353 E CA 1.001 57.461 56.400 0.098 0.000 0.806 353 E CB -0.307 29.427 29.700 0.056 0.000 0.750 353 E HN 0.339 nan 8.360 nan 0.000 0.458 354 A N 1.606 124.439 122.820 0.022 0.000 1.902 354 A HA -0.247 4.096 4.320 0.038 0.000 0.217 354 A C 2.052 179.643 177.584 0.011 0.000 1.181 354 A CA 1.620 53.654 52.037 -0.005 0.000 0.623 354 A CB -0.388 18.594 19.000 -0.031 0.000 0.818 354 A HN 0.078 nan 8.150 nan 0.000 0.443 355 K N -0.231 120.188 120.400 0.032 0.000 2.032 355 K HA -0.137 4.206 4.320 0.038 0.000 0.209 355 K C 2.151 178.788 176.600 0.061 0.000 1.048 355 K CA 1.348 57.663 56.287 0.046 0.000 0.927 355 K CB -0.361 32.185 32.500 0.078 0.000 0.712 355 K HN 0.360 nan 8.250 nan 0.000 0.441 356 A N 0.977 123.845 122.820 0.081 0.000 1.940 356 A HA -0.123 4.220 4.320 0.038 0.000 0.219 356 A C 2.300 179.898 177.584 0.024 0.000 1.176 356 A CA 1.921 53.992 52.037 0.057 0.000 0.631 356 A CB -0.733 18.299 19.000 0.052 0.000 0.814 356 A HN 0.515 nan 8.150 nan 0.000 0.446 357 A N -0.254 122.572 122.820 0.011 0.000 1.877 357 A HA -0.020 4.323 4.320 0.038 0.000 0.216 357 A C 2.177 179.760 177.584 -0.002 0.000 1.186 357 A CA 1.464 53.499 52.037 -0.005 0.000 0.620 357 A CB -0.600 18.390 19.000 -0.015 0.000 0.822 357 A HN 0.466 nan 8.150 nan 0.000 0.443 358 L N -0.334 120.890 121.223 0.001 0.000 2.017 358 L HA -0.213 4.150 4.340 0.038 0.000 0.208 358 L C 2.100 178.975 176.870 0.007 0.000 1.073 358 L CA 1.578 56.418 54.840 -0.000 0.000 0.745 358 L CB -0.750 41.308 42.059 -0.003 0.000 0.894 358 L HN 0.299 nan 8.230 nan 0.000 0.432 359 D N 0.275 120.686 120.400 0.018 0.000 2.182 359 D HA -0.166 4.496 4.640 0.038 0.000 0.201 359 D C 1.981 178.292 176.300 0.018 0.000 0.986 359 D CA 1.472 55.486 54.000 0.023 0.000 0.847 359 D CB -0.053 40.769 40.800 0.036 0.000 0.942 359 D HN 0.355 nan 8.370 nan 0.000 0.467 360 A N -0.520 122.309 122.820 0.014 0.000 2.251 360 A HA 0.438 4.781 4.320 0.038 0.000 0.209 360 A C 1.661 179.247 177.584 0.004 0.000 1.187 360 A CA 0.926 52.969 52.037 0.010 0.000 0.823 360 A CB -0.078 18.925 19.000 0.005 0.000 0.846 360 A HN 0.245 nan 8.150 nan 0.000 0.486 361 G N -1.784 107.017 108.800 0.002 0.000 2.131 361 G HA2 0.156 4.139 3.960 0.038 0.000 0.201 361 G HA3 0.156 4.139 3.960 0.038 0.000 0.201 361 G C 0.375 175.271 174.900 -0.007 0.000 1.000 361 G CA 0.084 45.182 45.100 -0.002 0.000 0.680 361 G HN 1.569 nan 8.290 nan 0.000 0.514 362 A N 0.711 123.525 122.820 -0.010 0.000 2.565 362 A HA 0.561 4.904 4.320 0.038 0.000 0.237 362 A C 1.265 178.838 177.584 -0.017 0.000 1.053 362 A CA 1.453 53.481 52.037 -0.015 0.000 0.755 362 A CB 0.033 19.022 19.000 -0.019 0.000 0.980 362 A HN 1.946 nan 8.150 nan 0.000 0.506 363 T N 0.299 114.842 114.554 -0.018 0.000 2.816 363 T HA 0.278 4.651 4.350 0.038 0.000 0.282 363 T C 0.892 175.577 174.700 -0.026 0.000 0.993 363 T CA 0.165 62.253 62.100 -0.020 0.000 0.994 363 T CB 0.656 69.513 68.868 -0.018 0.000 1.025 363 T HN 0.679 nan 8.240 nan 0.000 0.529 364 E N 0.670 120.853 120.200 -0.027 0.000 2.097 364 E HA -0.194 4.179 4.350 0.038 0.000 0.196 364 E C 2.431 179.009 176.600 -0.036 0.000 1.000 364 E CA 1.332 57.711 56.400 -0.034 0.000 0.804 364 E CB -0.448 29.232 29.700 -0.034 0.000 0.740 364 E HN 0.808 nan 8.360 nan 0.000 0.454 365 A N 1.359 124.161 122.820 -0.030 0.000 1.930 365 A HA -0.215 4.128 4.320 0.038 0.000 0.217 365 A C 1.911 179.477 177.584 -0.030 0.000 1.175 365 A CA 1.324 53.344 52.037 -0.029 0.000 0.627 365 A CB -0.328 18.658 19.000 -0.023 0.000 0.815 365 A HN 0.168 nan 8.150 nan 0.000 0.443 366 E N -0.895 119.288 120.200 -0.028 0.000 2.106 366 E HA -0.138 4.235 4.350 0.038 0.000 0.192 366 E C 1.846 178.426 176.600 -0.035 0.000 0.984 366 E CA 1.150 57.533 56.400 -0.028 0.000 0.806 366 E CB -0.176 29.509 29.700 -0.024 0.000 0.750 366 E HN 0.441 nan 8.360 nan 0.000 0.458 367 M N 0.548 120.125 119.600 -0.039 0.000 2.349 367 M HA -0.047 4.456 4.480 0.038 0.000 0.266 367 M C 2.057 178.322 176.300 -0.059 0.000 1.076 367 M CA 1.008 56.279 55.300 -0.048 0.000 1.126 367 M CB -0.438 32.133 32.600 -0.049 0.000 1.392 367 M HN -0.110 nan 8.290 nan 0.000 0.440 368 K N 1.417 121.783 120.400 -0.057 0.000 2.032 368 K HA -0.102 4.241 4.320 0.038 0.000 0.209 368 K C -1.080 175.477 176.600 -0.071 0.000 1.048 368 K CA 1.653 57.900 56.287 -0.067 0.000 0.927 368 K CB -1.482 30.984 32.500 -0.057 0.000 0.712 368 K HN 0.121 nan 8.250 nan 0.000 0.441 369 P HA -0.041 nan 4.420 nan 0.000 0.221 369 P C 1.052 178.317 177.300 -0.059 0.000 1.150 369 P CA 1.141 64.212 63.100 -0.048 0.000 0.800 369 P CB 0.027 31.708 31.700 -0.032 0.000 0.787 370 I N -0.693 119.838 120.570 -0.064 0.000 2.252 370 I HA -0.233 3.960 4.170 0.038 0.000 0.245 370 I C 2.460 178.514 176.117 -0.105 0.000 1.102 370 I CA 1.448 62.703 61.300 -0.074 0.000 1.385 370 I CB -0.616 37.343 38.000 -0.067 0.000 1.064 370 I HN -0.054 nan 8.210 nan 0.000 0.414 371 Q N 0.491 120.222 119.800 -0.115 0.000 2.119 371 Q HA -0.201 4.162 4.340 0.038 0.000 0.201 371 Q C 1.756 177.637 176.000 -0.197 0.000 0.972 371 Q CA 1.412 57.127 55.803 -0.148 0.000 0.847 371 Q CB -0.094 28.561 28.738 -0.139 0.000 0.903 371 Q HN 0.444 nan 8.270 nan 0.000 0.433 372 D N 0.930 121.212 120.400 -0.196 0.000 2.116 372 D HA -0.173 4.490 4.640 0.038 0.000 0.193 372 D C 1.376 177.482 176.300 -0.323 0.000 0.998 372 D CA 1.286 55.107 54.000 -0.299 0.000 0.836 372 D CB -0.260 40.441 40.800 -0.166 0.000 0.951 372 D HN 0.189 nan 8.370 nan 0.000 0.449 373 D N 0.027 120.347 120.400 -0.133 0.000 2.117 373 D HA -0.052 4.611 4.640 0.038 0.000 0.198 373 D C 2.336 178.595 176.300 -0.068 0.000 0.982 373 D CA 0.353 54.328 54.000 -0.042 0.000 0.828 373 D CB -0.237 40.548 40.800 -0.026 0.000 0.967 373 D HN 0.265 nan 8.370 nan 0.000 0.464 374 I N 0.685 121.175 120.570 -0.134 0.000 2.226 374 I HA -0.228 3.965 4.170 0.038 0.000 0.245 374 I C 2.617 178.665 176.117 -0.115 0.000 1.100 374 I CA 0.775 61.975 61.300 -0.166 0.000 1.374 374 I CB -0.199 37.648 38.000 -0.254 0.000 1.057 374 I HN -0.046 nan 8.210 nan 0.000 0.413 375 R N 0.747 121.145 120.500 -0.170 0.000 2.083 375 R HA -0.218 4.144 4.340 0.038 0.000 0.237 375 R C 2.246 178.551 176.300 0.008 0.000 1.137 375 R CA 2.048 58.049 56.100 -0.165 0.000 0.951 375 R CB -0.463 29.641 30.300 -0.327 0.000 0.851 375 R HN 0.454 nan 8.270 nan 0.000 0.434 376 H N -0.508 118.600 119.070 0.062 0.000 2.357 376 H HA 0.018 4.596 4.556 0.037 0.000 0.301 376 H C 2.168 177.605 175.328 0.182 0.000 1.082 376 H CA 0.949 57.085 56.048 0.147 0.000 1.342 376 H CB 0.003 29.824 29.762 0.098 0.000 1.389 376 H HN 0.453 nan 8.280 nan 0.000 0.511 377 A N 0.866 123.816 122.820 0.216 0.000 1.883 377 A HA -0.288 4.055 4.320 0.038 0.000 0.217 377 A C 2.200 179.907 177.584 0.205 0.000 1.186 377 A CA 2.030 54.157 52.037 0.151 0.000 0.624 377 A CB -0.618 18.409 19.000 0.044 0.000 0.822 377 A HN 0.487 nan 8.150 nan 0.000 0.444 378 Q N -1.623 118.304 119.800 0.211 0.000 2.187 378 Q HA -0.137 4.226 4.340 0.038 0.000 0.199 378 Q C 1.965 178.252 176.000 0.479 0.000 0.957 378 Q CA 1.023 57.034 55.803 0.345 0.000 0.857 378 Q CB -0.262 28.636 28.738 0.266 0.000 0.929 378 Q HN 0.875 nan 8.270 nan 0.000 0.453 379 W N 1.309 122.733 121.300 0.206 0.000 2.335 379 W HA -0.236 4.446 4.660 0.037 0.000 0.311 379 W C 1.445 178.059 176.519 0.157 0.000 1.213 379 W CA 1.422 58.866 57.345 0.165 0.000 1.274 379 W CB -0.010 29.538 29.460 0.147 0.000 1.148 379 W HN 0.129 nan 8.180 nan 0.000 0.498 380 R N -0.820 119.695 120.500 0.026 0.000 2.073 380 R HA -0.187 4.176 4.340 0.038 0.000 0.229 380 R C 2.043 178.293 176.300 -0.084 0.000 1.120 380 R CA 2.142 58.166 56.100 -0.127 0.000 0.967 380 R CB -1.287 29.049 30.300 0.060 0.000 0.862 380 R HN 0.322 nan 8.270 nan 0.000 0.436 381 W N 2.260 123.511 121.300 -0.083 0.000 2.355 381 W HA -0.211 4.473 4.660 0.040 0.000 0.309 381 W C 1.633 178.103 176.519 -0.081 0.000 1.206 381 W CA 1.662 58.972 57.345 -0.059 0.000 1.284 381 W CB -0.414 29.035 29.460 -0.018 0.000 1.145 381 W HN -0.011 nan 8.180 nan 0.000 0.502 382 D N 0.378 120.551 120.400 -0.379 0.000 2.097 382 D HA -0.212 4.451 4.640 0.038 0.000 0.195 382 D C 2.184 178.116 176.300 -0.615 0.000 0.989 382 D CA 1.738 55.294 54.000 -0.741 0.000 0.827 382 D CB -0.611 40.085 40.800 -0.173 0.000 0.966 382 D HN 0.221 nan 8.370 nan 0.000 0.456 383 L N 0.548 121.382 121.223 -0.649 0.000 2.079 383 L HA -0.096 4.267 4.340 0.038 0.000 0.210 383 L C 2.249 178.893 176.870 -0.377 0.000 1.081 383 L CA 1.797 56.275 54.840 -0.603 0.000 0.752 383 L CB -0.650 40.867 42.059 -0.904 0.000 0.896 383 L HN 0.028 nan 8.230 nan 0.000 0.433 384 A N -0.111 122.500 122.820 -0.349 0.000 1.908 384 A HA -0.171 4.172 4.320 0.038 0.000 0.218 384 A C 1.832 179.294 177.584 -0.203 0.000 1.181 384 A CA 2.279 54.184 52.037 -0.220 0.000 0.627 384 A CB -0.730 18.174 19.000 -0.160 0.000 0.818 384 A HN 0.601 nan 8.150 nan 0.000 0.445 385 I N -4.874 115.497 120.570 -0.332 0.000 4.240 385 I HA 0.549 4.742 4.170 0.038 0.000 0.331 385 I C 1.651 177.608 176.117 -0.268 0.000 1.381 385 I CA 0.055 61.201 61.300 -0.257 0.000 1.136 385 I CB -0.306 37.547 38.000 -0.245 0.000 1.137 385 I HN 0.027 nan 8.210 nan 0.000 0.411 386 A N 0.436 123.072 122.820 -0.307 0.000 2.019 386 A HA -0.009 4.334 4.320 0.038 0.000 0.219 386 A C 1.634 179.129 177.584 -0.148 0.000 1.164 386 A CA 1.331 53.233 52.037 -0.225 0.000 0.644 386 A CB -0.617 18.236 19.000 -0.245 0.000 0.805 386 A HN 0.452 nan 8.150 nan 0.000 0.449 387 S N -1.029 114.625 115.700 -0.077 0.000 2.452 387 S HA 0.357 4.850 4.470 0.038 0.000 0.284 387 S C 0.485 175.089 174.600 0.005 0.000 1.171 387 S CA -0.504 57.725 58.200 0.049 0.000 1.064 387 S CB 0.056 63.354 63.200 0.163 0.000 0.967 387 S HN 0.531 nan 8.310 nan 0.000 0.484 388 H N 3.075 122.273 119.070 0.212 0.000 2.559 388 H HA 0.143 4.723 4.556 0.039 0.000 0.273 388 H C 1.905 177.344 175.328 0.184 0.000 1.000 388 H CA 0.927 57.096 56.048 0.202 0.000 1.195 388 H CB 0.284 30.159 29.762 0.189 0.000 1.368 388 H HN 0.691 nan 8.280 nan 0.000 0.592 389 G N -0.216 108.669 108.800 0.142 0.000 3.088 389 G HA2 -0.057 3.926 3.960 0.038 0.000 0.217 389 G HA3 -0.057 3.926 3.960 0.038 0.000 0.217 389 G C 1.391 175.993 174.900 -0.497 0.000 1.159 389 G CA -0.107 44.820 45.100 -0.289 0.000 0.760 389 G HN 0.296 nan 8.290 nan 0.000 0.550 390 I N 1.879 122.399 120.570 -0.082 0.000 2.315 390 I HA -0.234 3.959 4.170 0.038 0.000 0.251 390 I C 2.523 178.604 176.117 -0.060 0.000 1.125 390 I CA 1.825 63.117 61.300 -0.012 0.000 1.392 390 I CB -0.197 37.837 38.000 0.056 0.000 1.065 390 I HN 0.537 nan 8.210 nan 0.000 0.424 391 H N -2.097 116.966 119.070 -0.011 0.000 2.524 391 H HA -0.047 4.532 4.556 0.039 0.000 0.282 391 H C 1.850 177.190 175.328 0.021 0.000 1.016 391 H CA 1.474 57.531 56.048 0.016 0.000 1.270 391 H CB -0.532 29.247 29.762 0.028 0.000 1.394 391 H HN 0.429 nan 8.280 nan 0.000 0.568 392 M N 0.270 119.532 119.600 -0.562 0.000 2.556 392 M HA 0.111 4.614 4.480 0.038 0.000 0.259 392 M C 1.684 177.946 176.300 -0.064 0.000 1.175 392 M CA 1.486 56.608 55.300 -0.297 0.000 1.202 392 M CB -0.217 32.111 32.600 -0.454 0.000 1.298 392 M HN 0.321 nan 8.290 nan 0.000 0.492 393 H N -0.136 118.925 119.070 -0.016 0.000 2.321 393 H HA 0.264 4.843 4.556 0.039 0.000 0.300 393 H C 0.230 175.609 175.328 0.085 0.000 1.087 393 H CA 0.754 56.856 56.048 0.090 0.000 1.319 393 H CB 0.031 29.869 29.762 0.127 0.000 1.379 393 H HN 0.468 nan 8.280 nan 0.000 0.501 394 A N 0.155 123.067 122.820 0.154 0.000 3.422 394 A HA 0.178 4.521 4.320 0.038 0.000 0.271 394 A C -2.026 175.590 177.584 0.053 0.000 1.104 394 A CA -0.919 51.166 52.037 0.080 0.000 0.899 394 A CB 0.441 19.472 19.000 0.051 0.000 1.309 394 A HN 0.047 nan 8.150 nan 0.000 0.580 395 P HA -0.213 nan 4.420 nan 0.000 0.216 395 P C 1.272 178.597 177.300 0.041 0.000 1.150 395 P CA 1.740 64.876 63.100 0.060 0.000 0.837 395 P CB 0.252 31.996 31.700 0.074 0.000 0.786 396 E N 1.122 121.338 120.200 0.027 0.000 2.150 396 E HA -0.219 4.154 4.350 0.038 0.000 0.193 396 E C 1.898 178.502 176.600 0.007 0.000 0.985 396 E CA 1.403 57.812 56.400 0.014 0.000 0.814 396 E CB -0.844 28.858 29.700 0.003 0.000 0.752 396 E HN 0.187 nan 8.360 nan 0.000 0.466 397 E N 1.156 121.358 120.200 0.002 0.000 2.072 397 E HA -0.010 4.363 4.350 0.038 0.000 0.190 397 E C 2.151 178.747 176.600 -0.007 0.000 0.982 397 E CA 1.640 58.035 56.400 -0.009 0.000 0.803 397 E CB -0.822 28.867 29.700 -0.018 0.000 0.755 397 E HN 0.336 nan 8.360 nan 0.000 0.453 398 G N 0.896 109.699 108.800 0.004 0.000 2.440 398 G HA2 -0.236 3.747 3.960 0.038 0.000 0.218 398 G HA3 -0.236 3.747 3.960 0.038 0.000 0.218 398 G C 1.620 176.525 174.900 0.009 0.000 1.154 398 G CA 0.990 46.089 45.100 -0.001 0.000 0.767 398 G HN 0.299 nan 8.290 nan 0.000 0.552 399 L N -0.312 120.924 121.223 0.021 0.000 2.017 399 L HA -0.051 4.312 4.340 0.038 0.000 0.208 399 L C 2.953 179.835 176.870 0.020 0.000 1.073 399 L CA 1.388 56.244 54.840 0.026 0.000 0.745 399 L CB -0.411 41.665 42.059 0.028 0.000 0.894 399 L HN 0.185 nan 8.230 nan 0.000 0.432 400 R N 0.298 120.804 120.500 0.010 0.000 2.080 400 R HA -0.213 4.150 4.340 0.038 0.000 0.236 400 R C 2.362 178.666 176.300 0.007 0.000 1.137 400 R CA 1.906 58.010 56.100 0.007 0.000 0.943 400 R CB -0.233 30.066 30.300 -0.001 0.000 0.846 400 R HN 0.252 nan 8.270 nan 0.000 0.431 401 M N 0.505 120.101 119.600 -0.005 0.000 2.080 401 M HA -0.218 4.285 4.480 0.038 0.000 0.260 401 M C 2.321 178.628 176.300 0.012 0.000 1.068 401 M CA 1.730 57.021 55.300 -0.015 0.000 1.109 401 M CB -0.362 32.202 32.600 -0.060 0.000 1.342 401 M HN 0.180 nan 8.290 nan 0.000 0.405 402 L N -0.298 120.941 121.223 0.027 0.000 2.079 402 L HA -0.144 4.219 4.340 0.038 0.000 0.210 402 L C 2.718 179.628 176.870 0.066 0.000 1.081 402 L CA 1.292 56.175 54.840 0.072 0.000 0.752 402 L CB -1.260 40.851 42.059 0.086 0.000 0.896 402 L HN 0.461 nan 8.230 nan 0.000 0.433 403 G N -0.334 108.492 108.800 0.044 0.000 2.418 403 G HA2 -0.309 3.674 3.960 0.038 0.000 0.217 403 G HA3 -0.309 3.674 3.960 0.038 0.000 0.217 403 G C 1.708 176.630 174.900 0.036 0.000 1.158 403 G CA 1.359 46.480 45.100 0.036 0.000 0.771 403 G HN 0.459 nan 8.290 nan 0.000 0.545 404 T N -0.831 113.745 114.554 0.036 0.000 2.867 404 T HA 0.220 4.593 4.350 0.038 0.000 0.268 404 T C 2.525 177.260 174.700 0.059 0.000 1.057 404 T CA 1.674 63.798 62.100 0.040 0.000 1.136 404 T CB -0.286 68.603 68.868 0.034 0.000 0.874 404 T HN 0.335 nan 8.240 nan 0.000 0.466 405 A N 1.486 124.351 122.820 0.074 0.000 1.898 405 A HA 0.107 4.450 4.320 0.038 0.000 0.216 405 A C 2.383 180.010 177.584 0.071 0.000 1.181 405 A CA 1.888 53.986 52.037 0.101 0.000 0.620 405 A CB -0.852 18.241 19.000 0.156 0.000 0.819 405 A HN 0.492 nan 8.150 nan 0.000 0.442 406 M N 0.164 119.798 119.600 0.056 0.000 2.159 406 M HA -0.144 4.359 4.480 0.038 0.000 0.263 406 M C 1.533 177.847 176.300 0.024 0.000 1.063 406 M CA 2.211 57.530 55.300 0.033 0.000 1.110 406 M CB -0.529 32.089 32.600 0.031 0.000 1.374 406 M HN 0.500 nan 8.290 nan 0.000 0.411 407 D N -0.355 120.062 120.400 0.030 0.000 2.104 407 D HA -0.182 4.481 4.640 0.038 0.000 0.194 407 D C 1.758 178.074 176.300 0.026 0.000 0.994 407 D CA 1.400 55.415 54.000 0.024 0.000 0.830 407 D CB 0.076 40.891 40.800 0.026 0.000 0.959 407 D HN 0.181 nan 8.370 nan 0.000 0.452 408 K N 0.180 120.606 120.400 0.043 0.000 2.097 408 K HA 0.012 4.355 4.320 0.038 0.000 0.205 408 K C 2.090 178.700 176.600 0.017 0.000 1.050 408 K CA 0.950 57.267 56.287 0.050 0.000 0.938 408 K CB -0.518 32.043 32.500 0.102 0.000 0.718 408 K HN 0.218 nan 8.250 nan 0.000 0.442 409 A N 1.552 124.375 122.820 0.005 0.000 1.902 409 A HA -0.080 4.263 4.320 0.038 0.000 0.217 409 A C 2.428 179.995 177.584 -0.029 0.000 1.181 409 A CA 1.964 53.983 52.037 -0.029 0.000 0.623 409 A CB -0.556 18.422 19.000 -0.037 0.000 0.818 409 A HN 0.287 nan 8.150 nan 0.000 0.443 410 A N 0.083 122.894 122.820 -0.015 0.000 1.877 410 A HA -0.208 4.135 4.320 0.038 0.000 0.216 410 A C 1.812 179.384 177.584 -0.020 0.000 1.186 410 A CA 1.959 53.985 52.037 -0.018 0.000 0.620 410 A CB -0.654 18.340 19.000 -0.010 0.000 0.822 410 A HN 0.450 nan 8.150 nan 0.000 0.443 411 D N 0.027 120.420 120.400 -0.011 0.000 2.123 411 D HA -0.091 4.572 4.640 0.038 0.000 0.196 411 D C 2.276 178.562 176.300 -0.023 0.000 0.992 411 D CA 1.596 55.589 54.000 -0.011 0.000 0.833 411 D CB -0.484 40.318 40.800 0.003 0.000 0.954 411 D HN 0.415 nan 8.370 nan 0.000 0.455 412 A N 1.042 123.842 122.820 -0.033 0.000 1.883 412 A HA -0.213 4.130 4.320 0.038 0.000 0.217 412 A C 2.199 179.752 177.584 -0.053 0.000 1.186 412 A CA 1.516 53.521 52.037 -0.053 0.000 0.624 412 A CB -0.456 18.495 19.000 -0.082 0.000 0.822 412 A HN 0.151 nan 8.150 nan 0.000 0.444 413 R N -1.197 119.274 120.500 -0.049 0.000 2.115 413 R HA -0.048 4.315 4.340 0.038 0.000 0.226 413 R C 2.244 178.517 176.300 -0.045 0.000 1.100 413 R CA 1.586 57.657 56.100 -0.047 0.000 0.980 413 R CB -0.631 29.640 30.300 -0.048 0.000 0.875 413 R HN 0.545 nan 8.270 nan 0.000 0.445 414 T N 1.260 115.791 114.554 -0.039 0.000 2.708 414 T HA -0.113 4.260 4.350 0.038 0.000 0.266 414 T C 1.667 176.346 174.700 -0.034 0.000 1.037 414 T CA 1.213 63.292 62.100 -0.035 0.000 1.146 414 T CB -0.026 68.826 68.868 -0.027 0.000 0.865 414 T HN 0.245 nan 8.240 nan 0.000 0.435 415 K N 0.682 121.063 120.400 -0.032 0.000 2.057 415 K HA 0.018 4.361 4.320 0.038 0.000 0.207 415 K C 2.279 178.857 176.600 -0.037 0.000 1.049 415 K CA 0.999 57.267 56.287 -0.032 0.000 0.931 415 K CB -0.416 32.065 32.500 -0.032 0.000 0.714 415 K HN 0.246 nan 8.250 nan 0.000 0.440 416 L N 0.536 121.734 121.223 -0.041 0.000 2.042 416 L HA -0.251 4.112 4.340 0.038 0.000 0.210 416 L C 2.550 179.393 176.870 -0.045 0.000 1.076 416 L CA 1.362 56.177 54.840 -0.042 0.000 0.749 416 L CB -0.514 41.520 42.059 -0.041 0.000 0.893 416 L HN 0.240 nan 8.230 nan 0.000 0.432 417 A N -0.294 122.498 122.820 -0.047 0.000 1.902 417 A HA -0.205 4.138 4.320 0.038 0.000 0.217 417 A C 2.378 179.933 177.584 -0.048 0.000 1.181 417 A CA 1.491 53.495 52.037 -0.054 0.000 0.623 417 A CB -0.452 18.516 19.000 -0.053 0.000 0.818 417 A HN 0.324 nan 8.150 nan 0.000 0.443 418 R N -0.873 119.604 120.500 -0.039 0.000 2.066 418 R HA -0.007 4.356 4.340 0.038 0.000 0.232 418 R C 2.201 178.482 176.300 -0.032 0.000 1.131 418 R CA 1.255 57.336 56.100 -0.032 0.000 0.955 418 R CB -0.543 29.741 30.300 -0.027 0.000 0.851 418 R HN 0.536 nan 8.270 nan 0.000 0.432 419 L N 1.054 122.257 121.223 -0.033 0.000 2.012 419 L HA -0.214 4.149 4.340 0.038 0.000 0.210 419 L C 2.251 179.101 176.870 -0.033 0.000 1.073 419 L CA 1.505 56.327 54.840 -0.031 0.000 0.748 419 L CB -0.241 41.799 42.059 -0.031 0.000 0.891 419 L HN 0.258 nan 8.230 nan 0.000 0.431 420 L N -0.490 120.707 121.223 -0.043 0.000 2.046 420 L HA -0.205 4.158 4.340 0.038 0.000 0.208 420 L C 2.790 179.629 176.870 -0.052 0.000 1.077 420 L CA 1.231 56.038 54.840 -0.055 0.000 0.747 420 L CB -0.678 41.332 42.059 -0.083 0.000 0.896 420 L HN 0.293 nan 8.230 nan 0.000 0.432 421 A N -0.104 122.687 122.820 -0.048 0.000 1.972 421 A HA -0.211 4.132 4.320 0.038 0.000 0.219 421 A C 2.406 179.977 177.584 -0.023 0.000 1.169 421 A CA 2.066 54.082 52.037 -0.036 0.000 0.635 421 A CB -0.953 18.028 19.000 -0.032 0.000 0.810 421 A HN 0.532 nan 8.150 nan 0.000 0.446 422 T N -2.888 111.652 114.554 -0.022 0.000 3.035 422 T HA -0.012 4.361 4.350 0.038 0.000 0.268 422 T C 1.217 175.909 174.700 -0.013 0.000 1.109 422 T CA 1.210 63.300 62.100 -0.016 0.000 1.119 422 T CB -0.114 68.744 68.868 -0.016 0.000 0.900 422 T HN 0.285 nan 8.240 nan 0.000 0.503 423 K N 0.919 121.310 120.400 -0.015 0.000 2.410 423 K HA 0.374 4.717 4.320 0.038 0.000 0.200 423 K C 1.505 178.103 176.600 -0.003 0.000 1.023 423 K CA 0.443 56.725 56.287 -0.009 0.000 1.149 423 K CB 0.112 32.606 32.500 -0.010 0.000 0.859 423 K HN 0.556 nan 8.250 nan 0.000 0.514 424 G N 1.638 110.436 108.800 -0.004 0.000 2.141 424 G HA2 -0.246 3.736 3.960 0.038 0.000 0.242 424 G HA3 -0.246 3.736 3.960 0.038 0.000 0.242 424 G C 0.005 174.914 174.900 0.014 0.000 0.982 424 G CA -0.221 44.884 45.100 0.007 0.000 0.662 424 G HN 0.302 nan 8.290 nan 0.000 0.527 425 I N 1.657 122.215 120.570 -0.020 0.000 2.330 425 I HA 0.493 4.686 4.170 0.038 0.000 0.289 425 I C 1.232 177.279 176.117 -0.116 0.000 1.001 425 I CA 0.202 61.456 61.300 -0.076 0.000 1.193 425 I CB 1.871 39.778 38.000 -0.156 0.000 1.345 425 I HN 0.209 nan 8.210 nan 0.000 0.461 426 T N 0.287 114.795 114.554 -0.076 0.000 3.087 426 T HA 0.154 4.527 4.350 0.038 0.000 0.283 426 T C 0.426 175.110 174.700 -0.026 0.000 0.956 426 T CA -0.269 61.803 62.100 -0.048 0.000 0.894 426 T CB -0.264 68.608 68.868 0.005 0.000 1.160 426 T HN 0.566 nan 8.240 nan 0.000 0.532 427 H N 0.489 119.552 119.070 -0.011 0.000 2.488 427 H HA 0.528 5.108 4.556 0.038 0.000 0.347 427 H C -0.266 175.053 175.328 -0.016 0.000 1.174 427 H CA -0.573 55.466 56.048 -0.014 0.000 1.307 427 H CB 1.107 30.862 29.762 -0.012 0.000 1.517 427 H HN 0.339 nan 8.280 nan 0.000 0.554 428 E N 1.616 121.855 120.200 0.064 0.000 2.414 428 E HA 0.034 4.407 4.350 0.038 0.000 0.263 428 E C -0.135 176.507 176.600 0.070 0.000 1.000 428 E CA -0.647 55.759 56.400 0.010 0.000 0.914 428 E CB 0.439 30.141 29.700 0.003 0.000 0.948 428 E HN 0.353 nan 8.360 nan 0.000 0.444 429 I N 4.987 125.565 120.570 0.012 0.000 2.452 429 I HA -0.006 4.187 4.170 0.038 0.000 0.287 429 I C 0.459 176.620 176.117 0.073 0.000 1.079 429 I CA 0.029 61.364 61.300 0.057 0.000 1.387 429 I CB 0.490 38.517 38.000 0.046 0.000 1.404 429 I HN 0.560 nan 8.210 nan 0.000 0.522 430 Q N 5.240 125.079 119.800 0.064 0.000 2.327 430 Q HA 0.378 4.741 4.340 0.038 0.000 0.254 430 Q C -0.184 175.748 176.000 -0.112 0.000 0.952 430 Q CA -0.378 55.424 55.803 -0.002 0.000 0.884 430 Q CB 1.894 30.627 28.738 -0.008 0.000 1.224 430 Q HN 0.333 nan 8.270 nan 0.000 0.422 431 I N 3.433 123.893 120.570 -0.184 0.000 2.437 431 I HA 0.337 4.530 4.170 0.038 0.000 0.298 431 I C -1.772 174.113 176.117 -0.387 0.000 0.984 431 I CA -2.504 58.523 61.300 -0.457 0.000 1.214 431 I CB 0.412 38.180 38.000 -0.387 0.000 1.365 431 I HN 0.361 nan 8.210 nan 0.000 0.469 432 P HA 0.065 nan 4.420 nan 0.000 0.271 432 P C -0.469 176.725 177.300 -0.177 0.000 1.233 432 P CA -0.316 62.627 63.100 -0.262 0.000 0.789 432 P CB 0.397 31.970 31.700 -0.211 0.000 0.951 433 D N 1.278 121.620 120.400 -0.096 0.000 2.401 433 D HA 0.033 4.696 4.640 0.038 0.000 0.254 433 D C 0.276 176.552 176.300 -0.039 0.000 1.192 433 D CA 0.145 54.109 54.000 -0.060 0.000 0.885 433 D CB -0.028 40.750 40.800 -0.037 0.000 1.147 433 D HN 0.343 nan 8.370 nan 0.000 0.478 434 I N 0.722 121.271 120.570 -0.035 0.000 3.426 434 I HA 0.165 4.358 4.170 0.038 0.000 0.329 434 I C 0.990 177.103 176.117 -0.006 0.000 1.553 434 I CA -0.528 60.768 61.300 -0.007 0.000 1.019 434 I CB 0.288 38.293 38.000 0.008 0.000 1.376 434 I HN 0.127 nan 8.210 nan 0.000 0.525 435 S N -0.031 115.664 115.700 -0.009 0.000 2.481 435 S HA 0.028 4.521 4.470 0.038 0.000 0.231 435 S C 1.059 175.662 174.600 0.005 0.000 0.996 435 S CA 0.781 58.978 58.200 -0.005 0.000 0.942 435 S CB -0.749 62.446 63.200 -0.007 0.000 0.768 435 S HN 0.717 nan 8.310 nan 0.000 0.520 436 T N -2.192 112.368 114.554 0.010 0.000 2.906 436 T HA 0.494 4.867 4.350 0.038 0.000 0.295 436 T C 0.370 175.086 174.700 0.027 0.000 1.075 436 T CA -0.952 61.159 62.100 0.018 0.000 1.005 436 T CB 2.131 71.009 68.868 0.015 0.000 1.136 436 T HN 0.000 nan 8.240 nan 0.000 0.498 437 K N 0.551 120.972 120.400 0.036 0.000 2.052 437 K HA -0.275 4.068 4.320 0.038 0.000 0.215 437 K C 1.643 178.268 176.600 0.042 0.000 1.053 437 K CA 2.427 58.743 56.287 0.048 0.000 0.934 437 K CB -0.272 32.261 32.500 0.055 0.000 0.717 437 K HN 0.690 nan 8.250 nan 0.000 0.450 438 E N 0.746 120.965 120.200 0.033 0.000 2.038 438 E HA -0.169 4.204 4.350 0.038 0.000 0.195 438 E C 1.984 178.601 176.600 0.028 0.000 1.000 438 E CA 1.647 58.063 56.400 0.028 0.000 0.803 438 E CB -0.073 29.639 29.700 0.020 0.000 0.750 438 E HN 0.315 nan 8.360 nan 0.000 0.448 439 K N 0.109 120.523 120.400 0.024 0.000 2.032 439 K HA -0.094 4.249 4.320 0.038 0.000 0.209 439 K C 2.164 178.785 176.600 0.035 0.000 1.048 439 K CA 1.259 57.559 56.287 0.023 0.000 0.927 439 K CB -0.262 32.246 32.500 0.013 0.000 0.712 439 K HN 0.146 nan 8.250 nan 0.000 0.441 440 A N 1.444 124.289 122.820 0.040 0.000 1.883 440 A HA -0.260 4.083 4.320 0.038 0.000 0.217 440 A C 2.065 179.688 177.584 0.065 0.000 1.186 440 A CA 1.538 53.610 52.037 0.058 0.000 0.624 440 A CB -0.534 18.497 19.000 0.052 0.000 0.822 440 A HN 0.334 nan 8.150 nan 0.000 0.444 441 Q N -1.039 118.794 119.800 0.055 0.000 2.084 441 Q HA -0.256 4.107 4.340 0.038 0.000 0.202 441 Q C 2.388 178.416 176.000 0.047 0.000 0.978 441 Q CA 1.645 57.479 55.803 0.052 0.000 0.844 441 Q CB -0.238 28.528 28.738 0.047 0.000 0.898 441 Q HN 0.868 nan 8.270 nan 0.000 0.426 442 Q N 0.508 120.332 119.800 0.041 0.000 2.061 442 Q HA -0.212 4.151 4.340 0.038 0.000 0.204 442 Q C 2.024 178.053 176.000 0.049 0.000 0.984 442 Q CA 1.566 57.392 55.803 0.038 0.000 0.846 442 Q CB -0.205 28.550 28.738 0.029 0.000 0.902 442 Q HN 0.381 nan 8.270 nan 0.000 0.421 443 A N 1.133 123.991 122.820 0.062 0.000 2.024 443 A HA -0.150 4.193 4.320 0.038 0.000 0.220 443 A C 1.866 179.519 177.584 0.114 0.000 1.164 443 A CA 1.527 53.619 52.037 0.092 0.000 0.643 443 A CB -0.754 18.315 19.000 0.116 0.000 0.806 443 A HN 0.676 nan 8.150 nan 0.000 0.451 444 I N -5.192 115.431 120.570 0.089 0.000 3.875 444 I HA 0.525 4.718 4.170 0.038 0.000 0.329 444 I C 1.073 177.221 176.117 0.051 0.000 1.295 444 I CA 0.529 61.870 61.300 0.068 0.000 1.129 444 I CB 0.028 38.056 38.000 0.047 0.000 1.008 444 I HN 0.300 nan 8.210 nan 0.000 0.413 445 G N 1.863 110.693 108.800 0.049 0.000 2.132 445 G HA2 -0.206 3.777 3.960 0.038 0.000 0.228 445 G HA3 -0.206 3.777 3.960 0.038 0.000 0.228 445 G C -0.068 174.850 174.900 0.030 0.000 1.000 445 G CA -0.120 45.003 45.100 0.038 0.000 0.693 445 G HN 0.374 nan 8.290 nan 0.000 0.515 446 L N 0.610 121.851 121.223 0.030 0.000 2.331 446 L HA 0.338 4.701 4.340 0.038 0.000 0.278 446 L C 0.652 177.532 176.870 0.018 0.000 1.106 446 L CA -0.783 54.070 54.840 0.022 0.000 0.824 446 L CB 0.920 42.993 42.059 0.023 0.000 1.142 446 L HN 0.152 nan 8.230 nan 0.000 0.443 447 N N 3.913 122.620 118.700 0.012 0.000 2.868 447 N HA 0.108 4.871 4.740 0.038 0.000 0.252 447 N C 0.699 176.213 175.510 0.007 0.000 1.130 447 N CA -0.293 52.763 53.050 0.010 0.000 1.026 447 N CB 0.695 39.187 38.487 0.009 0.000 1.335 447 N HN 0.530 nan 8.380 nan 0.000 0.516 448 M N 0.720 120.325 119.600 0.009 0.000 2.175 448 M HA -0.115 4.388 4.480 0.038 0.000 0.264 448 M C 1.763 178.066 176.300 0.005 0.000 1.063 448 M CA 1.082 56.387 55.300 0.007 0.000 1.119 448 M CB -0.885 31.722 32.600 0.012 0.000 1.377 448 M HN 0.636 nan 8.290 nan 0.000 0.415 449 E N 0.395 120.599 120.200 0.008 0.000 2.070 449 E HA -0.277 4.096 4.350 0.038 0.000 0.197 449 E C 2.122 178.726 176.600 0.007 0.000 1.004 449 E CA 1.771 58.176 56.400 0.007 0.000 0.805 449 E CB -0.143 29.562 29.700 0.008 0.000 0.744 449 E HN 0.574 nan 8.360 nan 0.000 0.451 450 Q N 0.310 120.114 119.800 0.006 0.000 2.083 450 Q HA -0.151 4.212 4.340 0.038 0.000 0.198 450 Q C 2.389 178.390 176.000 0.001 0.000 0.969 450 Q CA 1.453 57.259 55.803 0.005 0.000 0.838 450 Q CB -0.102 28.639 28.738 0.005 0.000 0.900 450 Q HN 0.457 nan 8.270 nan 0.000 0.436 451 I N 0.890 121.457 120.570 -0.005 0.000 2.163 451 I HA -0.326 3.867 4.170 0.038 0.000 0.243 451 I C 2.406 178.516 176.117 -0.013 0.000 1.085 451 I CA 1.497 62.788 61.300 -0.016 0.000 1.347 451 I CB -0.174 37.812 38.000 -0.023 0.000 1.044 451 I HN 0.164 nan 8.210 nan 0.000 0.408 452 K N 0.552 120.950 120.400 -0.004 0.000 2.097 452 K HA -0.100 4.243 4.320 0.038 0.000 0.205 452 K C 2.231 178.838 176.600 0.013 0.000 1.050 452 K CA 1.352 57.640 56.287 0.002 0.000 0.938 452 K CB -0.198 32.304 32.500 0.004 0.000 0.718 452 K HN 0.319 nan 8.250 nan 0.000 0.442 453 A N 1.705 124.533 122.820 0.013 0.000 1.873 453 A HA -0.185 4.158 4.320 0.038 0.000 0.215 453 A C 1.875 179.477 177.584 0.029 0.000 1.186 453 A CA 1.354 53.403 52.037 0.019 0.000 0.616 453 A CB -0.353 18.656 19.000 0.015 0.000 0.823 453 A HN 0.273 nan 8.150 nan 0.000 0.442 454 E N -0.348 119.867 120.200 0.026 0.000 2.058 454 E HA -0.263 4.110 4.350 0.038 0.000 0.194 454 E C 2.071 178.713 176.600 0.069 0.000 0.997 454 E CA 1.554 57.977 56.400 0.038 0.000 0.801 454 E CB -0.154 29.557 29.700 0.018 0.000 0.746 454 E HN 0.501 nan 8.360 nan 0.000 0.450 455 K N 0.995 121.423 120.400 0.047 0.000 2.032 455 K HA -0.187 4.156 4.320 0.038 0.000 0.209 455 K C 2.238 178.923 176.600 0.143 0.000 1.048 455 K CA 1.384 57.723 56.287 0.087 0.000 0.927 455 K CB -0.037 32.480 32.500 0.029 0.000 0.712 455 K HN -0.018 nan 8.250 nan 0.000 0.441 456 Q N 0.314 120.162 119.800 0.080 0.000 2.096 456 Q HA -0.210 4.153 4.340 0.038 0.000 0.204 456 Q C 1.826 177.859 176.000 0.054 0.000 0.982 456 Q CA 2.093 57.932 55.803 0.060 0.000 0.850 456 Q CB -0.372 28.386 28.738 0.034 0.000 0.901 456 Q HN 0.532 nan 8.270 nan 0.000 0.422 457 D N -0.602 119.836 120.400 0.063 0.000 2.149 457 D HA -0.132 4.531 4.640 0.038 0.000 0.201 457 D C 1.679 178.004 176.300 0.041 0.000 0.972 457 D CA 0.436 54.460 54.000 0.040 0.000 0.835 457 D CB -0.116 40.709 40.800 0.042 0.000 0.966 457 D HN 0.154 nan 8.370 nan 0.000 0.476 458 F N 0.886 120.812 119.950 -0.041 0.000 2.095 458 F HA -0.106 4.444 4.527 0.038 0.000 0.298 458 F C 1.841 177.578 175.800 -0.106 0.000 1.104 458 F CA 1.420 59.378 58.000 -0.070 0.000 1.232 458 F CB -0.295 38.686 39.000 -0.032 0.000 0.987 458 F HN -0.008 nan 8.300 nan 0.000 0.475 459 I N 0.593 121.126 120.570 -0.062 0.000 2.179 459 I HA -0.309 3.884 4.170 0.038 0.000 0.242 459 I C 2.293 178.291 176.117 -0.198 0.000 1.088 459 I CA 1.330 62.543 61.300 -0.144 0.000 1.357 459 I CB -0.479 37.551 38.000 0.051 0.000 1.051 459 I HN 0.089 nan 8.210 nan 0.000 0.409 460 K N -0.060 120.267 120.400 -0.121 0.000 2.148 460 K HA -0.114 4.229 4.320 0.038 0.000 0.204 460 K C 2.035 178.548 176.600 -0.146 0.000 1.050 460 K CA 2.003 58.230 56.287 -0.099 0.000 0.942 460 K CB -0.469 31.999 32.500 -0.053 0.000 0.724 460 K HN 0.487 nan 8.250 nan 0.000 0.446 461 T N -2.303 112.129 114.554 -0.204 0.000 3.026 461 T HA 0.067 4.440 4.350 0.038 0.000 0.245 461 T C 2.122 176.630 174.700 -0.321 0.000 1.004 461 T CA 0.153 62.132 62.100 -0.202 0.000 1.069 461 T CB -0.179 68.612 68.868 -0.128 0.000 1.005 461 T HN -0.123 nan 8.240 nan 0.000 0.472 462 V N 2.299 121.878 119.914 -0.557 0.000 2.407 462 V HA 0.035 4.178 4.120 0.038 0.000 0.245 462 V C 2.697 178.206 176.094 -0.976 0.000 1.041 462 V CA 0.903 62.711 62.300 -0.821 0.000 1.040 462 V CB -0.532 30.570 31.823 -1.203 0.000 0.671 462 V HN 0.415 nan 8.190 nan 0.000 0.455 463 I N 0.477 120.514 120.570 -0.888 0.000 2.226 463 I HA -0.108 4.085 4.170 0.038 0.000 0.245 463 I C 0.062 176.062 176.117 -0.194 0.000 1.100 463 I CA 1.540 62.529 61.300 -0.517 0.000 1.374 463 I CB -2.776 35.057 38.000 -0.278 0.000 1.057 463 I HN 0.339 nan 8.210 nan 0.000 0.413 464 P HA -0.151 nan 4.420 nan 0.000 0.218 464 P C 1.798 179.072 177.300 -0.043 0.000 1.149 464 P CA 1.319 64.376 63.100 -0.072 0.000 0.817 464 P CB -0.046 31.609 31.700 -0.075 0.000 0.785 465 Q N -1.980 117.762 119.800 -0.096 0.000 2.084 465 Q HA -0.166 4.197 4.340 0.038 0.000 0.202 465 Q C 1.930 178.014 176.000 0.139 0.000 0.978 465 Q CA 1.240 57.035 55.803 -0.013 0.000 0.844 465 Q CB -0.438 28.266 28.738 -0.056 0.000 0.898 465 Q HN 0.276 nan 8.270 nan 0.000 0.426 466 W N 1.392 122.650 121.300 -0.069 0.000 2.335 466 W HA -0.147 4.536 4.660 0.040 0.000 0.311 466 W C 1.851 178.332 176.519 -0.063 0.000 1.213 466 W CA 1.013 58.316 57.345 -0.070 0.000 1.274 466 W CB -0.705 28.710 29.460 -0.075 0.000 1.148 466 W HN 0.285 nan 8.180 nan 0.000 0.498 467 E N -0.260 120.055 120.200 0.191 0.000 2.072 467 E HA -0.211 4.162 4.350 0.038 0.000 0.191 467 E C 1.916 178.550 176.600 0.055 0.000 0.985 467 E CA 1.262 57.720 56.400 0.097 0.000 0.801 467 E CB -0.401 29.346 29.700 0.077 0.000 0.750 467 E HN 0.378 nan 8.360 nan 0.000 0.452 468 E N 1.290 121.520 120.200 0.051 0.000 2.058 468 E HA -0.293 4.079 4.350 0.038 0.000 0.194 468 E C 2.237 178.852 176.600 0.025 0.000 0.997 468 E CA 1.358 57.776 56.400 0.030 0.000 0.801 468 E CB 0.024 29.738 29.700 0.023 0.000 0.746 468 E HN 0.190 nan 8.360 nan 0.000 0.450 469 Q N -0.191 119.632 119.800 0.039 0.000 2.084 469 Q HA -0.179 4.184 4.340 0.038 0.000 0.202 469 Q C 2.068 178.062 176.000 -0.011 0.000 0.978 469 Q CA 1.430 57.243 55.803 0.016 0.000 0.844 469 Q CB -0.178 28.575 28.738 0.025 0.000 0.898 469 Q HN 0.346 nan 8.270 nan 0.000 0.426 470 A N 1.113 123.924 122.820 -0.014 0.000 1.883 470 A HA -0.219 4.124 4.320 0.038 0.000 0.217 470 A C 2.066 179.633 177.584 -0.027 0.000 1.186 470 A CA 1.605 53.618 52.037 -0.040 0.000 0.624 470 A CB -0.534 18.440 19.000 -0.044 0.000 0.822 470 A HN 0.368 nan 8.150 nan 0.000 0.444 471 R N -0.714 119.780 120.500 -0.010 0.000 2.081 471 R HA -0.157 4.206 4.340 0.038 0.000 0.235 471 R C 2.327 178.619 176.300 -0.014 0.000 1.131 471 R CA 1.663 57.758 56.100 -0.008 0.000 0.960 471 R CB -0.265 30.035 30.300 0.002 0.000 0.856 471 R HN 0.492 nan 8.270 nan 0.000 0.436 472 K N 1.126 121.519 120.400 -0.012 0.000 2.063 472 K HA -0.117 4.226 4.320 0.038 0.000 0.208 472 K C 1.263 177.850 176.600 -0.022 0.000 1.048 472 K CA 1.581 57.860 56.287 -0.014 0.000 0.928 472 K CB -0.102 32.392 32.500 -0.010 0.000 0.713 472 K HN 0.052 nan 8.250 nan 0.000 0.442 473 N N 0.008 118.690 118.700 -0.029 0.000 2.449 473 N HA 0.060 4.823 4.740 0.038 0.000 0.191 473 N C 0.414 175.900 175.510 -0.041 0.000 1.161 473 N CA 1.001 54.028 53.050 -0.038 0.000 0.863 473 N CB 0.399 38.856 38.487 -0.050 0.000 0.980 473 N HN 0.478 nan 8.380 nan 0.000 0.458 474 G N 0.627 109.406 108.800 -0.035 0.000 2.168 474 G HA2 -0.277 3.706 3.960 0.038 0.000 0.257 474 G HA3 -0.277 3.706 3.960 0.038 0.000 0.257 474 G C 0.794 175.668 174.900 -0.043 0.000 0.997 474 G CA 0.435 45.513 45.100 -0.037 0.000 0.708 474 G HN 0.405 nan 8.290 nan 0.000 0.520 475 L N -1.710 119.485 121.223 -0.047 0.000 2.375 475 L HA 0.451 4.814 4.340 0.038 0.000 0.215 475 L C 0.986 177.833 176.870 -0.038 0.000 1.108 475 L CA 0.289 55.096 54.840 -0.054 0.000 0.830 475 L CB 0.163 42.175 42.059 -0.078 0.000 0.959 475 L HN 0.282 nan 8.230 nan 0.000 0.457 476 L N -0.865 120.343 121.223 -0.026 0.000 2.409 476 L HA 0.684 5.047 4.340 0.038 0.000 0.272 476 L C -0.624 176.246 176.870 -0.000 0.000 0.980 476 L CA 0.188 55.024 54.840 -0.006 0.000 0.826 476 L CB 1.839 43.898 42.059 0.000 0.000 1.268 476 L HN -0.056 nan 8.230 nan 0.000 0.407 477 S N 0.000 115.706 115.700 0.010 0.000 2.498 477 S HA 0.000 4.493 4.470 0.038 0.000 0.327 477 S CA 0.000 58.209 58.200 0.015 0.000 1.107 477 S CB 0.000 63.204 63.200 0.007 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517