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 3byl_1_A DATA FIRST_RESID 34 DATA SEQUENCE QKPYKETYGI SHITRHDMLQ IPEQQKNEKY QVPEFDSSTI KNISSAKGLD DATA SEQUENCE VWDSWPLQNA DGTVANYHGY HIVFALAGDP KNADDTSIYM FYQKVGETSI DATA SEQUENCE DSWKNAGRVF KDSDKFDAND SILKDQTQEW SGSATFTSDG KIRLFYTDFS DATA SEQUENCE GKHYGKQTLT TAQVNVSASD SSLNINGVED YKSIFDGDGK TYQNVQQFID DATA SEQUENCE EGNYSSGDNH TLRDPHYVED KGHKYLVFEA NTGTEDGYQG EESLFNKAYY DATA SEQUENCE GKSTSFFRQE SQKLLQSDKK RTAELANGAL GMIELNDDYT LKKVMKPLIA DATA SEQUENCE SNTVTDEIAR ANVFKMNGKW YLFTDSRGSK MTIDGITSND IYMLGYVSNS DATA SEQUENCE LTGPYKPLNK TGLVLKMDLD PNDVTFTYSH FAVPQAKGNN VVITSYMTNR DATA SEQUENCE GFYADKQSTF APSFLLNIKG KKTSVVKDSI LEQGQLTVNK 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 34 Q HA 0.000 nan 4.340 nan 0.000 0.214 34 Q C 0.000 175.659 176.000 -0.568 0.000 1.003 34 Q CA 0.000 55.404 55.803 -0.664 0.000 1.022 34 Q CB 0.000 28.112 28.738 -1.043 0.000 1.108 35 K N 1.966 122.224 120.400 -0.238 0.000 2.270 35 K HA 0.758 5.077 4.320 -0.000 0.000 0.276 35 K C -2.225 174.430 176.600 0.093 0.000 1.023 35 K CA -0.906 55.349 56.287 -0.054 0.000 0.955 35 K CB -0.132 32.352 32.500 -0.027 0.000 0.975 35 K HN 0.701 nan 8.250 nan 0.000 0.471 36 P HA 0.233 nan 4.420 nan 0.000 0.268 36 P C -0.928 176.405 177.300 0.056 0.000 1.205 36 P CA 0.230 63.391 63.100 0.101 0.000 0.771 36 P CB -0.017 31.652 31.700 -0.052 0.000 0.858 37 Y N -0.802 119.393 120.300 -0.175 0.000 2.677 37 Y HA 0.787 5.337 4.550 -0.000 0.000 0.334 37 Y C -0.718 175.025 175.900 -0.263 0.000 1.154 37 Y CA -1.580 56.411 58.100 -0.182 0.000 1.070 37 Y CB 1.671 40.063 38.460 -0.112 0.000 1.294 37 Y HN 0.165 nan 8.280 nan 0.000 0.475 38 K N 1.183 121.498 120.400 -0.142 0.000 2.541 38 K HA 0.539 4.859 4.320 -0.000 0.000 0.250 38 K C -1.967 174.522 176.600 -0.184 0.000 0.950 38 K CA -0.457 55.667 56.287 -0.271 0.000 0.805 38 K CB 1.749 34.110 32.500 -0.232 0.000 1.166 38 K HN 0.727 nan 8.250 nan 0.000 0.430 39 E N 2.138 122.158 120.200 -0.300 0.000 2.313 39 E HA 0.139 4.489 4.350 -0.000 0.000 0.280 39 E C -0.360 175.953 176.600 -0.478 0.000 0.898 39 E CA -0.486 55.678 56.400 -0.393 0.000 0.803 39 E CB 1.400 30.826 29.700 -0.456 0.000 1.286 39 E HN 0.599 nan 8.360 nan 0.000 0.401 40 T N 1.287 115.670 114.554 -0.284 0.000 3.065 40 T HA 0.033 4.383 4.350 -0.000 0.000 0.252 40 T C 0.559 175.451 174.700 0.319 0.000 1.099 40 T CA 0.593 62.727 62.100 0.058 0.000 1.063 40 T CB -0.526 68.413 68.868 0.118 0.000 0.948 40 T HN 0.563 nan 8.240 nan 0.000 0.506 41 Y N 1.317 121.709 120.300 0.153 0.000 4.236 41 Y HA -0.192 4.358 4.550 -0.000 0.000 0.220 41 Y C 1.591 177.535 175.900 0.073 0.000 1.115 41 Y CA 0.643 58.812 58.100 0.115 0.000 1.811 41 Y CB -2.399 36.146 38.460 0.141 0.000 1.581 41 Y HN 0.607 nan 8.280 nan 0.000 0.643 42 G N -0.167 108.712 108.800 0.131 0.000 2.168 42 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 42 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 42 G C 0.261 175.194 174.900 0.055 0.000 0.997 42 G CA 0.540 45.684 45.100 0.073 0.000 0.708 42 G HN 1.088 nan 8.290 nan 0.000 0.520 43 I N -3.081 117.534 120.570 0.076 0.000 3.067 43 I HA 0.871 5.041 4.170 -0.000 0.000 0.312 43 I C 0.398 176.402 176.117 -0.188 0.000 1.073 43 I CA -1.196 60.063 61.300 -0.068 0.000 1.016 43 I CB 1.829 39.758 38.000 -0.117 0.000 1.227 43 I HN -0.033 nan 8.210 nan 0.000 0.456 44 S N 0.808 116.359 115.700 -0.250 0.000 2.645 44 S HA 0.476 4.945 4.470 -0.000 0.000 0.266 44 S C -0.601 173.667 174.600 -0.553 0.000 1.258 44 S CA -0.401 57.660 58.200 -0.232 0.000 0.990 44 S CB 0.263 63.387 63.200 -0.128 0.000 0.967 44 S HN 0.601 nan 8.310 nan 0.000 0.556 45 H N 0.050 119.101 119.070 -0.031 0.000 2.954 45 H HA 0.319 4.874 4.556 -0.001 0.000 0.361 45 H C -0.918 174.385 175.328 -0.040 0.000 1.122 45 H CA -0.512 55.535 56.048 -0.002 0.000 1.217 45 H CB 0.965 30.809 29.762 0.137 0.000 1.776 45 H HN 0.405 nan 8.280 nan 0.000 0.533 46 I N 3.698 124.284 120.570 0.027 0.000 2.406 46 I HA 0.002 4.172 4.170 -0.000 0.000 0.293 46 I C 1.051 177.224 176.117 0.094 0.000 1.101 46 I CA -0.028 61.298 61.300 0.044 0.000 1.334 46 I CB 0.300 38.301 38.000 0.001 0.000 1.421 46 I HN 0.485 nan 8.210 nan 0.000 0.513 47 T N 2.665 117.292 114.554 0.120 0.000 2.918 47 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 47 T C 1.179 175.935 174.700 0.094 0.000 1.001 47 T CA -0.773 61.405 62.100 0.130 0.000 1.041 47 T CB 1.753 70.719 68.868 0.162 0.000 1.028 47 T HN 0.503 nan 8.240 nan 0.000 0.511 48 R N -0.421 120.143 120.500 0.107 0.000 2.092 48 R HA -0.105 4.234 4.340 -0.000 0.000 0.231 48 R C 2.374 178.779 176.300 0.174 0.000 1.119 48 R CA 1.267 57.438 56.100 0.119 0.000 0.970 48 R CB -0.600 29.752 30.300 0.086 0.000 0.864 48 R HN 0.761 nan 8.270 nan 0.000 0.440 49 H N 1.290 120.384 119.070 0.042 0.000 2.353 49 H HA -0.119 4.436 4.556 -0.000 0.000 0.300 49 H C 1.052 176.271 175.328 -0.181 0.000 1.090 49 H CA 1.657 57.500 56.048 -0.343 0.000 1.327 49 H CB 0.226 29.579 29.762 -0.681 0.000 1.383 49 H HN 0.133 nan 8.280 nan 0.000 0.508 50 D N 0.444 120.839 120.400 -0.008 0.000 2.097 50 D HA -0.140 4.499 4.640 -0.000 0.000 0.195 50 D C 2.418 178.643 176.300 -0.124 0.000 0.989 50 D CA 0.778 54.752 54.000 -0.045 0.000 0.827 50 D CB -0.124 40.697 40.800 0.036 0.000 0.966 50 D HN 0.333 nan 8.370 nan 0.000 0.456 51 M N 0.209 119.757 119.600 -0.087 0.000 2.202 51 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 51 M C 2.345 178.569 176.300 -0.127 0.000 1.063 51 M CA 0.738 55.968 55.300 -0.117 0.000 1.097 51 M CB -0.893 31.665 32.600 -0.071 0.000 1.382 51 M HN 0.067 nan 8.290 nan 0.000 0.413 52 L N -0.032 121.116 121.223 -0.125 0.000 2.275 52 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 52 L C 2.365 179.143 176.870 -0.153 0.000 1.119 52 L CA 0.669 55.442 54.840 -0.112 0.000 0.790 52 L CB -0.399 41.606 42.059 -0.090 0.000 0.919 52 L HN 0.316 nan 8.230 nan 0.000 0.443 53 Q N -0.411 119.260 119.800 -0.214 0.000 2.378 53 Q HA -0.025 4.315 4.340 -0.000 0.000 0.205 53 Q C 2.166 178.084 176.000 -0.138 0.000 0.954 53 Q CA 1.011 56.706 55.803 -0.181 0.000 0.901 53 Q CB -0.007 28.613 28.738 -0.197 0.000 0.981 53 Q HN 0.565 nan 8.270 nan 0.000 0.483 54 I N 1.191 121.668 120.570 -0.154 0.000 2.252 54 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 54 I C -0.730 175.351 176.117 -0.059 0.000 1.102 54 I CA 0.810 62.013 61.300 -0.162 0.000 1.385 54 I CB -1.356 36.464 38.000 -0.300 0.000 1.064 54 I HN 0.094 nan 8.210 nan 0.000 0.414 55 P HA -0.219 nan 4.420 nan 0.000 0.216 55 P C 1.402 178.717 177.300 0.025 0.000 1.150 55 P CA 1.472 64.592 63.100 0.033 0.000 0.843 55 P CB 0.094 31.812 31.700 0.030 0.000 0.787 56 E N -0.343 119.858 120.200 0.002 0.000 2.051 56 E HA -0.181 4.168 4.350 -0.000 0.000 0.189 56 E C 2.209 178.823 176.600 0.023 0.000 0.979 56 E CA 1.145 57.550 56.400 0.009 0.000 0.803 56 E CB -0.839 28.859 29.700 -0.003 0.000 0.761 56 E HN 0.132 nan 8.360 nan 0.000 0.451 57 Q N 0.192 119.993 119.800 0.002 0.000 2.096 57 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 57 Q C 2.149 178.218 176.000 0.115 0.000 0.982 57 Q CA 2.058 57.876 55.803 0.025 0.000 0.850 57 Q CB -0.192 28.487 28.738 -0.098 0.000 0.901 57 Q HN 0.551 nan 8.270 nan 0.000 0.422 58 Q N -0.292 119.559 119.800 0.085 0.000 2.439 58 Q HA -0.148 4.192 4.340 -0.000 0.000 0.211 58 Q C 1.223 177.301 176.000 0.130 0.000 0.978 58 Q CA 1.122 57.014 55.803 0.150 0.000 0.897 58 Q CB -0.061 28.773 28.738 0.160 0.000 0.956 58 Q HN 0.240 nan 8.270 nan 0.000 0.483 59 K N 0.881 121.337 120.400 0.093 0.000 2.362 59 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 59 K C 0.513 177.140 176.600 0.045 0.000 1.046 59 K CA 0.216 56.536 56.287 0.054 0.000 0.952 59 K CB -0.016 32.506 32.500 0.037 0.000 0.753 59 K HN 0.193 nan 8.250 nan 0.000 0.466 60 N N 1.394 120.148 118.700 0.090 0.000 2.442 60 N HA -0.040 4.700 4.740 -0.000 0.000 0.265 60 N C 0.870 176.333 175.510 -0.077 0.000 1.138 60 N CA 0.524 53.580 53.050 0.011 0.000 0.956 60 N CB 1.244 39.760 38.487 0.047 0.000 1.067 60 N HN 0.256 nan 8.380 nan 0.000 0.474 61 E N 3.958 124.085 120.200 -0.122 0.000 2.209 61 E HA -0.211 4.138 4.350 -0.000 0.000 0.196 61 E C 1.534 178.000 176.600 -0.222 0.000 0.993 61 E CA 1.455 57.769 56.400 -0.144 0.000 0.819 61 E CB -0.555 29.068 29.700 -0.128 0.000 0.745 61 E HN 0.767 nan 8.360 nan 0.000 0.477 62 K N -1.121 119.051 120.400 -0.381 0.000 2.218 62 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 62 K C 0.656 176.955 176.600 -0.502 0.000 1.046 62 K CA 1.537 57.504 56.287 -0.534 0.000 0.933 62 K CB -0.185 31.810 32.500 -0.842 0.000 0.728 62 K HN 0.634 nan 8.250 nan 0.000 0.454 63 Y N 0.323 120.610 120.300 -0.022 0.000 2.681 63 Y HA 0.281 4.831 4.550 -0.000 0.000 0.267 63 Y C -0.296 175.587 175.900 -0.028 0.000 1.166 63 Y CA -0.506 57.587 58.100 -0.012 0.000 1.209 63 Y CB 0.234 38.693 38.460 -0.003 0.000 1.161 63 Y HN -0.108 nan 8.280 nan 0.000 0.534 64 Q N 0.476 120.278 119.800 0.003 0.000 2.331 64 Q HA 0.450 4.790 4.340 -0.000 0.000 0.267 64 Q C -0.577 175.312 176.000 -0.185 0.000 1.006 64 Q CA -0.957 54.803 55.803 -0.071 0.000 0.818 64 Q CB 3.007 31.686 28.738 -0.098 0.000 1.276 64 Q HN -0.005 nan 8.270 nan 0.000 0.450 65 V N 5.645 125.428 119.914 -0.218 0.000 2.539 65 V HA -0.004 4.115 4.120 -0.000 0.000 0.300 65 V C -1.642 174.102 176.094 -0.584 0.000 1.019 65 V CA -0.590 61.458 62.300 -0.421 0.000 1.160 65 V CB -0.436 31.259 31.823 -0.213 0.000 0.901 65 V HN 0.675 nan 8.190 nan 0.000 0.481 66 P HA 0.098 nan 4.420 nan 0.000 0.272 66 P C -0.213 176.507 177.300 -0.967 0.000 1.223 66 P CA -0.372 62.260 63.100 -0.780 0.000 0.784 66 P CB 0.671 31.910 31.700 -0.769 0.000 0.923 67 E N 1.243 121.080 120.200 -0.605 0.000 2.384 67 E HA 0.153 4.503 4.350 -0.000 0.000 0.266 67 E C -0.974 175.301 176.600 -0.542 0.000 1.012 67 E CA -0.238 55.883 56.400 -0.465 0.000 0.901 67 E CB 0.066 29.631 29.700 -0.226 0.000 0.967 67 E HN 0.183 nan 8.360 nan 0.000 0.435 68 F N 2.030 121.946 119.950 -0.057 0.000 2.497 68 F HA 0.240 4.766 4.527 -0.000 0.000 0.331 68 F C 0.327 176.118 175.800 -0.016 0.000 1.060 68 F CA -0.960 57.022 58.000 -0.030 0.000 0.989 68 F CB 1.068 40.063 39.000 -0.009 0.000 1.245 68 F HN 0.365 nan 8.300 nan 0.000 0.486 69 D N -0.050 120.472 120.400 0.204 0.000 2.412 69 D HA 0.161 4.800 4.640 -0.000 0.000 0.224 69 D C 0.886 177.238 176.300 0.087 0.000 1.093 69 D CA -0.187 53.874 54.000 0.102 0.000 0.850 69 D CB 1.233 42.077 40.800 0.074 0.000 1.046 69 D HN 0.488 nan 8.370 nan 0.000 0.507 70 S N 1.940 117.678 115.700 0.063 0.000 2.419 70 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 70 S C 1.680 176.288 174.600 0.013 0.000 1.019 70 S CA 1.234 59.455 58.200 0.034 0.000 0.982 70 S CB -0.450 62.759 63.200 0.014 0.000 0.789 70 S HN 0.402 nan 8.310 nan 0.000 0.490 71 S N 1.467 117.175 115.700 0.015 0.000 2.607 71 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 71 S C 1.647 176.254 174.600 0.012 0.000 0.969 71 S CA 0.756 58.960 58.200 0.006 0.000 0.927 71 S CB -0.903 62.299 63.200 0.005 0.000 0.772 71 S HN 0.827 nan 8.310 nan 0.000 0.533 72 T N -0.793 113.774 114.554 0.022 0.000 3.060 72 T HA 0.358 4.708 4.350 -0.000 0.000 0.249 72 T C 0.507 175.216 174.700 0.016 0.000 1.079 72 T CA -0.395 61.720 62.100 0.025 0.000 1.013 72 T CB -0.351 68.542 68.868 0.042 0.000 0.975 72 T HN 0.215 nan 8.240 nan 0.000 0.518 73 I N 2.540 123.114 120.570 0.006 0.000 2.371 73 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 73 I C 0.206 176.314 176.117 -0.015 0.000 1.028 73 I CA -0.516 60.779 61.300 -0.009 0.000 1.345 73 I CB 0.708 38.698 38.000 -0.016 0.000 1.407 73 I HN 0.193 nan 8.210 nan 0.000 0.501 74 K N 4.671 125.059 120.400 -0.019 0.000 2.267 74 K HA 0.417 4.737 4.320 -0.000 0.000 0.246 74 K C -0.284 176.282 176.600 -0.056 0.000 0.954 74 K CA -0.916 55.354 56.287 -0.028 0.000 0.824 74 K CB 1.631 34.121 32.500 -0.016 0.000 1.167 74 K HN 0.388 nan 8.250 nan 0.000 0.431 75 N N 1.197 119.859 118.700 -0.062 0.000 2.444 75 N HA 0.118 4.858 4.740 -0.000 0.000 0.255 75 N C -0.144 175.282 175.510 -0.141 0.000 1.255 75 N CA -0.007 52.984 53.050 -0.099 0.000 0.933 75 N CB 0.427 38.873 38.487 -0.069 0.000 1.143 75 N HN 0.405 nan 8.380 nan 0.000 0.453 76 I N 1.524 121.946 120.570 -0.248 0.000 2.483 76 I HA -0.112 4.058 4.170 -0.000 0.000 0.291 76 I C 1.740 177.773 176.117 -0.140 0.000 1.112 76 I CA -0.026 61.093 61.300 -0.300 0.000 1.350 76 I CB 0.123 37.739 38.000 -0.641 0.000 1.419 76 I HN 0.566 nan 8.210 nan 0.000 0.523 77 S N 3.164 118.824 115.700 -0.067 0.000 2.400 77 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 77 S C 1.883 176.482 174.600 -0.001 0.000 1.025 77 S CA 1.269 59.453 58.200 -0.026 0.000 0.993 77 S CB -0.363 62.832 63.200 -0.008 0.000 0.808 77 S HN 0.772 nan 8.310 nan 0.000 0.478 78 S N 1.185 116.904 115.700 0.032 0.000 2.562 78 S HA 0.438 4.908 4.470 -0.000 0.000 0.221 78 S C 1.618 176.279 174.600 0.101 0.000 0.975 78 S CA 0.218 58.464 58.200 0.076 0.000 0.918 78 S CB -0.287 62.990 63.200 0.128 0.000 0.772 78 S HN 0.746 nan 8.310 nan 0.000 0.531 79 A N 1.238 124.106 122.820 0.080 0.000 2.275 79 A HA 0.324 4.643 4.320 -0.000 0.000 0.212 79 A C 0.480 178.046 177.584 -0.030 0.000 1.201 79 A CA -0.282 51.783 52.037 0.047 0.000 0.843 79 A CB -0.250 18.754 19.000 0.007 0.000 0.873 79 A HN 0.258 nan 8.150 nan 0.000 0.492 80 K N -1.128 119.262 120.400 -0.017 0.000 3.653 80 K HA -0.211 4.109 4.320 -0.000 0.000 0.275 80 K C 0.835 177.424 176.600 -0.019 0.000 0.962 80 K CA 0.902 57.181 56.287 -0.013 0.000 0.773 80 K CB -2.656 29.844 32.500 0.001 0.000 1.463 80 K HN 1.650 nan 8.250 nan 0.000 0.450 81 G N -0.791 107.994 108.800 -0.025 0.000 2.162 81 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 81 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 81 G C 0.185 175.073 174.900 -0.020 0.000 0.976 81 G CA 0.452 45.542 45.100 -0.017 0.000 0.655 81 G HN 0.350 nan 8.290 nan 0.000 0.533 82 L N 0.788 121.983 121.223 -0.047 0.000 2.375 82 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 82 L C 0.120 176.976 176.870 -0.023 0.000 1.107 82 L CA -1.029 53.782 54.840 -0.049 0.000 0.806 82 L CB 0.654 42.619 42.059 -0.156 0.000 1.146 82 L HN -0.026 nan 8.230 nan 0.000 0.447 83 D N 1.786 122.219 120.400 0.055 0.000 2.425 83 D HA 0.199 4.839 4.640 -0.000 0.000 0.247 83 D C -0.546 175.868 176.300 0.191 0.000 1.147 83 D CA 0.192 54.263 54.000 0.120 0.000 0.879 83 D CB 1.611 42.484 40.800 0.121 0.000 1.179 83 D HN 0.015 nan 8.370 nan 0.000 0.456 84 V N 4.655 124.609 119.914 0.066 0.000 2.376 84 V HA 0.365 4.484 4.120 -0.000 0.000 0.287 84 V C -0.008 176.080 176.094 -0.011 0.000 1.015 84 V CA -0.765 61.484 62.300 -0.084 0.000 0.834 84 V CB 0.516 32.125 31.823 -0.358 0.000 1.001 84 V HN 0.656 nan 8.190 nan 0.000 0.428 85 W N 2.349 123.435 121.300 -0.356 0.000 3.154 85 W HA 0.584 5.244 4.660 -0.001 0.000 0.643 85 W C -0.362 176.025 176.519 -0.222 0.000 2.365 85 W CA -0.599 56.338 57.345 -0.680 0.000 0.978 85 W CB -0.453 28.182 29.460 -1.375 0.000 3.075 85 W HN 0.323 nan 8.180 nan 0.000 0.635 86 D N 1.966 122.342 120.400 -0.040 0.000 2.662 86 D HA 0.203 4.842 4.640 -0.000 0.000 0.233 86 D C -0.013 176.374 176.300 0.146 0.000 1.129 86 D CA 1.004 55.132 54.000 0.214 0.000 0.851 86 D CB 0.408 41.374 40.800 0.277 0.000 1.152 86 D HN 0.439 nan 8.370 nan 0.000 0.507 87 S N 1.690 117.494 115.700 0.172 0.000 2.570 87 S HA 0.824 5.294 4.470 -0.000 0.000 0.286 87 S C -1.347 173.303 174.600 0.082 0.000 1.099 87 S CA -1.204 56.987 58.200 -0.014 0.000 0.913 87 S CB 1.485 64.620 63.200 -0.110 0.000 1.085 87 S HN 0.582 nan 8.310 nan 0.000 0.480 88 W N 0.338 121.558 121.300 -0.132 0.000 3.256 88 W HA 0.741 5.401 4.660 -0.000 0.000 0.324 88 W C -3.428 173.071 176.519 -0.034 0.000 1.196 88 W CA -2.155 55.070 57.345 -0.201 0.000 1.206 88 W CB 0.546 29.877 29.460 -0.215 0.000 1.385 88 W HN 0.544 nan 8.180 nan 0.000 0.522 89 P HA 0.189 nan 4.420 nan 0.000 0.281 89 P C -0.736 176.752 177.300 0.313 0.000 1.249 89 P CA -0.339 62.845 63.100 0.141 0.000 0.810 89 P CB 1.720 33.485 31.700 0.108 0.000 1.008 90 L N 2.619 124.009 121.223 0.277 0.000 2.462 90 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 90 L C 0.094 177.123 176.870 0.265 0.000 1.166 90 L CA 1.019 56.047 54.840 0.312 0.000 0.880 90 L CB -0.480 41.703 42.059 0.206 0.000 1.142 90 L HN 0.320 nan 8.230 nan 0.000 0.473 91 Q N 3.742 123.726 119.800 0.306 0.000 2.387 91 Q HA 0.446 4.786 4.340 -0.000 0.000 0.273 91 Q C -0.619 175.584 176.000 0.339 0.000 1.089 91 Q CA -1.055 54.928 55.803 0.301 0.000 0.824 91 Q CB 1.665 30.597 28.738 0.323 0.000 1.367 91 Q HN 0.664 nan 8.270 nan 0.000 0.443 92 N N 0.128 119.020 118.700 0.320 0.000 2.317 92 N HA 0.058 4.798 4.740 -0.000 0.000 0.245 92 N C 0.618 176.330 175.510 0.337 0.000 1.294 92 N CA 0.335 53.581 53.050 0.327 0.000 0.924 92 N CB 0.441 39.091 38.487 0.271 0.000 1.186 92 N HN 0.760 nan 8.380 nan 0.000 0.495 93 A N 0.307 123.330 122.820 0.338 0.000 1.972 93 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 93 A C 1.268 179.059 177.584 0.345 0.000 1.169 93 A CA 1.924 54.205 52.037 0.408 0.000 0.635 93 A CB -0.457 18.762 19.000 0.366 0.000 0.810 93 A HN 0.782 nan 8.150 nan 0.000 0.446 94 D N -2.630 117.938 120.400 0.280 0.000 2.340 94 D HA 0.280 4.920 4.640 -0.000 0.000 0.220 94 D C 1.185 177.642 176.300 0.262 0.000 1.039 94 D CA 1.061 55.214 54.000 0.254 0.000 0.866 94 D CB -0.368 40.536 40.800 0.174 0.000 0.913 94 D HN 0.769 nan 8.370 nan 0.000 0.523 95 G N 0.079 109.047 108.800 0.280 0.000 2.213 95 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.226 95 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.226 95 G C 0.577 175.571 174.900 0.157 0.000 0.992 95 G CA 0.298 45.562 45.100 0.273 0.000 0.632 95 G HN 0.756 nan 8.290 nan 0.000 0.511 96 T N -0.702 113.922 114.554 0.117 0.000 2.795 96 T HA 0.495 4.845 4.350 -0.000 0.000 0.314 96 T C 0.684 175.460 174.700 0.127 0.000 1.069 96 T CA 0.059 62.207 62.100 0.080 0.000 1.071 96 T CB 1.980 70.894 68.868 0.077 0.000 0.988 96 T HN 0.874 nan 8.240 nan 0.000 0.543 97 V N 2.168 122.132 119.914 0.084 0.000 2.555 97 V HA 0.489 4.608 4.120 -0.000 0.000 0.286 97 V C 1.046 177.233 176.094 0.155 0.000 1.044 97 V CA -0.559 61.790 62.300 0.081 0.000 1.026 97 V CB 0.081 31.859 31.823 -0.076 0.000 0.981 97 V HN 1.240 nan 8.190 nan 0.000 0.480 98 A N 4.595 127.534 122.820 0.198 0.000 2.351 98 A HA 0.422 4.742 4.320 -0.000 0.000 0.257 98 A C 0.318 178.028 177.584 0.210 0.000 1.087 98 A CA -0.352 51.818 52.037 0.222 0.000 0.798 98 A CB 0.186 19.297 19.000 0.185 0.000 1.033 98 A HN 0.772 nan 8.150 nan 0.000 0.488 99 N N 0.599 119.390 118.700 0.151 0.000 2.558 99 N HA 0.186 4.926 4.740 -0.000 0.000 0.242 99 N C -1.971 173.509 175.510 -0.050 0.000 0.979 99 N CA -0.203 52.900 53.050 0.088 0.000 0.931 99 N CB 0.646 39.179 38.487 0.078 0.000 1.122 99 N HN 0.559 nan 8.380 nan 0.000 0.508 100 Y N 4.704 124.885 120.300 -0.199 0.000 2.595 100 Y HA 0.202 4.752 4.550 -0.000 0.000 0.347 100 Y C 0.545 176.554 175.900 0.183 0.000 1.025 100 Y CA 0.029 58.017 58.100 -0.187 0.000 1.295 100 Y CB -0.394 37.916 38.460 -0.251 0.000 1.147 100 Y HN 0.606 nan 8.280 nan 0.000 0.515 101 H N 3.723 122.621 119.070 -0.287 0.000 2.690 101 H HA -0.233 4.323 4.556 -0.000 0.000 0.309 101 H C 1.337 176.617 175.328 -0.079 0.000 1.138 101 H CA 1.071 57.014 56.048 -0.175 0.000 1.142 101 H CB -1.244 28.368 29.762 -0.250 0.000 1.410 101 H HN 1.112 nan 8.280 nan 0.000 0.409 102 G N -1.161 107.588 108.800 -0.085 0.000 2.159 102 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.227 102 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.227 102 G C -0.398 174.201 174.900 -0.502 0.000 0.986 102 G CA 0.247 45.161 45.100 -0.310 0.000 0.651 102 G HN 0.488 nan 8.290 nan 0.000 0.523 103 Y N 0.051 120.322 120.300 -0.048 0.000 2.499 103 Y HA 0.675 5.224 4.550 -0.000 0.000 0.347 103 Y C 0.674 176.551 175.900 -0.039 0.000 0.987 103 Y CA -0.973 57.102 58.100 -0.042 0.000 1.044 103 Y CB 1.319 39.836 38.460 0.095 0.000 1.245 103 Y HN 0.256 nan 8.280 nan 0.000 0.461 104 H N 2.410 121.586 119.070 0.176 0.000 2.511 104 H HA 0.574 5.130 4.556 -0.000 0.000 0.346 104 H C -0.734 174.749 175.328 0.258 0.000 1.128 104 H CA -0.469 55.683 56.048 0.172 0.000 1.342 104 H CB 1.185 31.043 29.762 0.160 0.000 1.470 104 H HN 0.424 nan 8.280 nan 0.000 0.546 105 I N 2.776 123.535 120.570 0.316 0.000 2.498 105 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 105 I C -0.899 175.220 176.117 0.005 0.000 1.032 105 I CA -0.828 60.541 61.300 0.115 0.000 1.073 105 I CB 2.053 39.952 38.000 -0.169 0.000 1.251 105 I HN 0.249 nan 8.210 nan 0.000 0.426 106 V N 6.403 126.246 119.914 -0.119 0.000 2.531 106 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 106 V C -0.634 175.156 176.094 -0.506 0.000 1.034 106 V CA -0.556 61.552 62.300 -0.320 0.000 0.865 106 V CB 1.768 33.276 31.823 -0.525 0.000 0.995 106 V HN 0.370 nan 8.190 nan 0.000 0.424 107 F N 3.020 122.609 119.950 -0.602 0.000 2.385 107 F HA 0.808 5.335 4.527 -0.000 0.000 0.336 107 F C 0.580 175.735 175.800 -1.074 0.000 1.100 107 F CA -0.223 57.262 58.000 -0.858 0.000 1.116 107 F CB 1.709 40.004 39.000 -1.175 0.000 1.166 107 F HN 0.582 nan 8.300 nan 0.000 0.511 108 A N 3.304 125.844 122.820 -0.466 0.000 2.520 108 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 108 A C -1.208 176.206 177.584 -0.283 0.000 1.051 108 A CA -0.830 50.992 52.037 -0.358 0.000 0.690 108 A CB 1.062 20.016 19.000 -0.076 0.000 1.281 108 A HN 0.714 nan 8.150 nan 0.000 0.402 109 L N 1.292 122.259 121.223 -0.427 0.000 2.455 109 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 109 L C 0.622 176.849 176.870 -1.072 0.000 1.174 109 L CA 0.198 54.590 54.840 -0.747 0.000 0.869 109 L CB 0.738 42.063 42.059 -1.223 0.000 1.130 109 L HN 0.911 nan 8.230 nan 0.000 0.474 110 A N 2.372 124.753 122.820 -0.733 0.000 2.587 110 A HA 0.960 5.280 4.320 -0.000 0.000 0.293 110 A C -0.354 177.173 177.584 -0.096 0.000 1.087 110 A CA 0.114 51.859 52.037 -0.488 0.000 0.692 110 A CB 2.092 20.787 19.000 -0.509 0.000 1.291 110 A HN 0.835 nan 8.150 nan 0.000 0.407 111 G N -0.299 108.595 108.800 0.157 0.000 2.342 111 G HA2 0.463 4.423 3.960 -0.000 0.000 0.297 111 G HA3 0.463 4.423 3.960 -0.000 0.000 0.297 111 G C -1.993 173.016 174.900 0.182 0.000 1.313 111 G CA -0.362 44.879 45.100 0.235 0.000 0.830 111 G HN 0.788 nan 8.290 nan 0.000 0.506 112 D N 0.346 120.829 120.400 0.138 0.000 2.371 112 D HA 0.342 4.982 4.640 -0.000 0.000 0.256 112 D C -1.087 175.245 176.300 0.053 0.000 1.193 112 D CA -1.782 52.265 54.000 0.079 0.000 0.881 112 D CB 1.824 42.667 40.800 0.072 0.000 1.143 112 D HN -0.055 nan 8.370 nan 0.000 0.473 113 P HA -0.133 nan 4.420 nan 0.000 0.218 113 P C 1.099 178.384 177.300 -0.025 0.000 1.146 113 P CA 0.850 63.940 63.100 -0.016 0.000 0.813 113 P CB 0.320 32.017 31.700 -0.006 0.000 0.778 114 K N -1.764 118.632 120.400 -0.006 0.000 2.288 114 K HA 0.005 4.325 4.320 -0.000 0.000 0.201 114 K C 1.001 177.597 176.600 -0.006 0.000 1.048 114 K CA 0.522 56.802 56.287 -0.011 0.000 0.956 114 K CB -0.984 31.515 32.500 -0.001 0.000 0.746 114 K HN 0.189 nan 8.250 nan 0.000 0.461 115 N N -0.160 118.548 118.700 0.012 0.000 2.626 115 N HA 0.324 5.063 4.740 -0.000 0.000 0.249 115 N C 0.356 175.886 175.510 0.033 0.000 1.021 115 N CA 0.084 53.152 53.050 0.030 0.000 0.886 115 N CB 1.306 39.827 38.487 0.057 0.000 1.149 115 N HN 0.036 nan 8.380 nan 0.000 0.517 116 A N 2.510 125.331 122.820 0.003 0.000 2.076 116 A HA -0.105 4.214 4.320 -0.000 0.000 0.220 116 A C 0.871 178.491 177.584 0.060 0.000 1.160 116 A CA 1.283 53.307 52.037 -0.022 0.000 0.653 116 A CB -0.001 18.974 19.000 -0.042 0.000 0.801 116 A HN 0.636 nan 8.150 nan 0.000 0.455 117 D N -0.428 120.040 120.400 0.114 0.000 2.342 117 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 117 D C -0.438 176.001 176.300 0.231 0.000 1.101 117 D CA 0.099 54.215 54.000 0.192 0.000 0.837 117 D CB 0.150 41.053 40.800 0.172 0.000 0.938 117 D HN 0.387 nan 8.370 nan 0.000 0.508 118 D N 0.799 121.331 120.400 0.220 0.000 2.456 118 D HA 0.151 4.791 4.640 -0.000 0.000 0.219 118 D C -0.900 175.612 176.300 0.354 0.000 1.126 118 D CA -0.231 53.914 54.000 0.241 0.000 0.890 118 D CB 0.265 41.175 40.800 0.184 0.000 1.025 118 D HN -0.291 nan 8.370 nan 0.000 0.511 119 T N 2.435 117.212 114.554 0.372 0.000 2.965 119 T HA 0.515 4.865 4.350 -0.000 0.000 0.306 119 T C -0.827 174.047 174.700 0.291 0.000 0.991 119 T CA -0.750 61.593 62.100 0.406 0.000 1.001 119 T CB 1.183 70.422 68.868 0.619 0.000 0.984 119 T HN 0.229 nan 8.240 nan 0.000 0.446 120 S N 2.280 118.109 115.700 0.215 0.000 2.632 120 S HA 0.707 5.176 4.470 -0.000 0.000 0.289 120 S C -0.394 174.298 174.600 0.153 0.000 1.115 120 S CA -1.039 57.270 58.200 0.182 0.000 0.889 120 S CB 1.318 64.610 63.200 0.152 0.000 1.116 120 S HN 0.613 nan 8.310 nan 0.000 0.486 121 I N 2.236 122.862 120.570 0.093 0.000 2.352 121 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 121 I C -1.014 175.088 176.117 -0.024 0.000 1.036 121 I CA -0.236 61.093 61.300 0.049 0.000 1.336 121 I CB 0.192 38.215 38.000 0.038 0.000 1.407 121 I HN 0.545 nan 8.210 nan 0.000 0.497 122 Y N 5.734 125.922 120.300 -0.186 0.000 2.453 122 Y HA 0.524 5.073 4.550 -0.000 0.000 0.326 122 Y C 0.183 175.856 175.900 -0.379 0.000 1.186 122 Y CA -0.935 56.977 58.100 -0.314 0.000 1.200 122 Y CB 1.659 39.862 38.460 -0.429 0.000 1.247 122 Y HN 0.441 nan 8.280 nan 0.000 0.482 123 M N 3.192 122.554 119.600 -0.396 0.000 2.125 123 M HA 0.461 4.941 4.480 -0.000 0.000 0.321 123 M C -2.045 173.987 176.300 -0.446 0.000 0.983 123 M CA -0.288 54.712 55.300 -0.500 0.000 0.934 123 M CB 0.529 32.811 32.600 -0.529 0.000 1.542 123 M HN 0.540 nan 8.290 nan 0.000 0.424 124 F N 4.297 124.175 119.950 -0.120 0.000 2.440 124 F HA 0.692 5.219 4.527 -0.000 0.000 0.328 124 F C -0.484 175.512 175.800 0.326 0.000 1.070 124 F CA -0.281 57.787 58.000 0.113 0.000 1.011 124 F CB 1.369 40.431 39.000 0.103 0.000 1.226 124 F HN 0.539 nan 8.300 nan 0.000 0.491 125 Y N -0.575 120.019 120.300 0.490 0.000 2.558 125 Y HA 0.608 5.158 4.550 -0.000 0.000 0.333 125 Y C -1.699 174.260 175.900 0.098 0.000 1.125 125 Y CA -1.520 56.765 58.100 0.308 0.000 1.039 125 Y CB 1.106 39.553 38.460 -0.023 0.000 1.331 125 Y HN 0.669 nan 8.280 nan 0.000 0.456 126 Q N 1.397 121.133 119.800 -0.106 0.000 2.421 126 Q HA 0.551 4.891 4.340 -0.000 0.000 0.280 126 Q C -1.679 174.301 176.000 -0.034 0.000 1.085 126 Q CA -1.371 54.211 55.803 -0.368 0.000 0.807 126 Q CB 2.909 30.971 28.738 -1.128 0.000 1.405 126 Q HN 0.664 nan 8.270 nan 0.000 0.419 127 K N 0.982 121.328 120.400 -0.089 0.000 2.412 127 K HA 0.183 4.503 4.320 -0.000 0.000 0.281 127 K C -0.501 175.899 176.600 -0.333 0.000 1.027 127 K CA -0.311 55.817 56.287 -0.266 0.000 0.989 127 K CB 0.903 33.254 32.500 -0.248 0.000 0.935 127 K HN 0.406 nan 8.250 nan 0.000 0.475 128 V N 3.017 122.668 119.914 -0.439 0.000 2.617 128 V HA 0.042 4.162 4.120 -0.000 0.000 0.304 128 V C 1.441 177.377 176.094 -0.263 0.000 1.040 128 V CA 1.764 63.762 62.300 -0.504 0.000 1.149 128 V CB 0.452 31.970 31.823 -0.508 0.000 0.914 128 V HN 1.185 nan 8.190 nan 0.000 0.487 129 G N 3.808 112.512 108.800 -0.161 0.000 2.339 129 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 129 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 129 G C 0.112 174.964 174.900 -0.079 0.000 1.015 129 G CA -0.005 45.041 45.100 -0.090 0.000 0.635 129 G HN 0.633 nan 8.290 nan 0.000 0.499 130 E N 0.794 120.917 120.200 -0.128 0.000 2.383 130 E HA 0.485 4.835 4.350 -0.000 0.000 0.264 130 E C 1.354 177.894 176.600 -0.100 0.000 1.050 130 E CA 0.569 56.890 56.400 -0.133 0.000 0.896 130 E CB 0.881 30.456 29.700 -0.208 0.000 0.982 130 E HN 0.469 nan 8.360 nan 0.000 0.424 131 T N -2.243 112.276 114.554 -0.059 0.000 3.010 131 T HA 0.041 4.391 4.350 -0.000 0.000 0.253 131 T C 0.934 175.666 174.700 0.054 0.000 0.939 131 T CA -0.368 61.741 62.100 0.014 0.000 0.910 131 T CB 0.414 69.303 68.868 0.036 0.000 1.226 131 T HN 0.236 nan 8.240 nan 0.000 0.508 132 S N 0.995 116.705 115.700 0.018 0.000 2.560 132 S HA 0.271 4.741 4.470 -0.000 0.000 0.284 132 S C 1.381 176.066 174.600 0.141 0.000 1.327 132 S CA -0.489 57.747 58.200 0.060 0.000 1.055 132 S CB 0.144 63.357 63.200 0.022 0.000 0.868 132 S HN 0.425 nan 8.310 nan 0.000 0.506 133 I N 3.022 123.727 120.570 0.224 0.000 2.315 133 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 133 I C 1.220 177.493 176.117 0.260 0.000 1.125 133 I CA 1.792 63.305 61.300 0.356 0.000 1.392 133 I CB -0.097 38.018 38.000 0.191 0.000 1.065 133 I HN 0.672 nan 8.210 nan 0.000 0.424 134 D N 0.067 120.534 120.400 0.112 0.000 2.350 134 D HA -0.123 4.517 4.640 -0.000 0.000 0.216 134 D C 2.350 178.656 176.300 0.011 0.000 0.968 134 D CA 1.323 55.354 54.000 0.052 0.000 0.894 134 D CB -0.083 40.729 40.800 0.020 0.000 0.909 134 D HN 0.524 nan 8.370 nan 0.000 0.520 135 S N -0.893 114.779 115.700 -0.048 0.000 2.489 135 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 135 S C 0.604 175.037 174.600 -0.278 0.000 0.995 135 S CA -0.340 57.742 58.200 -0.197 0.000 0.934 135 S CB -0.528 62.485 63.200 -0.313 0.000 0.771 135 S HN 0.178 nan 8.310 nan 0.000 0.522 136 W N 3.579 124.870 121.300 -0.015 0.000 2.585 136 W HA 0.412 5.072 4.660 -0.000 0.000 0.337 136 W C 0.497 176.980 176.519 -0.059 0.000 1.226 136 W CA -0.891 56.450 57.345 -0.007 0.000 1.463 136 W CB 0.309 29.817 29.460 0.080 0.000 1.458 136 W HN 0.016 nan 8.180 nan 0.000 0.458 137 K N 2.404 122.737 120.400 -0.112 0.000 2.126 137 K HA 0.138 4.458 4.320 -0.000 0.000 0.257 137 K C 0.051 176.585 176.600 -0.111 0.000 1.007 137 K CA -0.804 55.307 56.287 -0.293 0.000 0.928 137 K CB 0.610 32.612 32.500 -0.829 0.000 1.013 137 K HN 0.165 nan 8.250 nan 0.000 0.473 138 N N 0.898 119.567 118.700 -0.053 0.000 2.511 138 N HA 0.189 4.929 4.740 -0.000 0.000 0.249 138 N C -0.344 175.131 175.510 -0.058 0.000 0.971 138 N CA -0.276 52.683 53.050 -0.153 0.000 0.938 138 N CB 1.483 39.909 38.487 -0.102 0.000 1.131 138 N HN 0.635 nan 8.380 nan 0.000 0.505 139 A N 2.286 125.087 122.820 -0.032 0.000 2.235 139 A HA 0.431 4.751 4.320 -0.000 0.000 0.208 139 A C 1.170 178.646 177.584 -0.180 0.000 1.172 139 A CA 0.751 52.760 52.037 -0.048 0.000 0.786 139 A CB -0.953 17.969 19.000 -0.131 0.000 0.804 139 A HN 1.007 nan 8.150 nan 0.000 0.479 140 G N -0.771 107.896 108.800 -0.223 0.000 2.615 140 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 140 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 140 G C -0.236 174.293 174.900 -0.618 0.000 1.339 140 G CA -0.333 44.590 45.100 -0.295 0.000 0.884 140 G HN 0.609 nan 8.290 nan 0.000 0.559 141 R N -0.669 119.322 120.500 -0.848 0.000 2.590 141 R HA 0.312 4.652 4.340 -0.000 0.000 0.274 141 R C 1.729 177.726 176.300 -0.505 0.000 1.061 141 R CA 0.150 55.751 56.100 -0.832 0.000 1.081 141 R CB 0.820 30.743 30.300 -0.628 0.000 0.984 141 R HN 0.396 nan 8.270 nan 0.000 0.448 142 V N 3.371 122.990 119.914 -0.493 0.000 2.358 142 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 142 V C 0.561 176.210 176.094 -0.742 0.000 1.047 142 V CA 1.563 63.482 62.300 -0.636 0.000 1.035 142 V CB -0.255 31.066 31.823 -0.838 0.000 0.658 142 V HN 0.442 nan 8.190 nan 0.000 0.452 143 F N -0.090 119.695 119.950 -0.275 0.000 2.450 143 F HA 0.512 5.039 4.527 -0.000 0.000 0.332 143 F C 0.461 176.172 175.800 -0.149 0.000 1.093 143 F CA -1.245 56.621 58.000 -0.222 0.000 1.003 143 F CB 0.971 39.842 39.000 -0.215 0.000 1.151 143 F HN -0.162 nan 8.300 nan 0.000 0.474 144 K N 1.435 121.903 120.400 0.114 0.000 2.118 144 K HA 0.145 4.465 4.320 -0.000 0.000 0.264 144 K C 0.155 176.837 176.600 0.138 0.000 1.000 144 K CA -0.653 55.684 56.287 0.085 0.000 0.929 144 K CB 0.844 33.384 32.500 0.068 0.000 1.021 144 K HN 0.495 nan 8.250 nan 0.000 0.463 145 D N 0.719 121.192 120.400 0.121 0.000 2.182 145 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 145 D C 1.766 178.218 176.300 0.254 0.000 0.986 145 D CA 1.686 55.782 54.000 0.159 0.000 0.847 145 D CB -0.118 40.775 40.800 0.155 0.000 0.942 145 D HN 0.576 nan 8.370 nan 0.000 0.467 146 S N 0.065 115.912 115.700 0.245 0.000 2.481 146 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 146 S C 1.402 176.181 174.600 0.299 0.000 0.996 146 S CA 0.493 58.891 58.200 0.330 0.000 0.942 146 S CB 0.086 63.394 63.200 0.179 0.000 0.768 146 S HN 0.002 nan 8.310 nan 0.000 0.520 147 D N 3.031 123.572 120.400 0.234 0.000 2.144 147 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 147 D C 2.055 178.500 176.300 0.240 0.000 0.984 147 D CA 1.591 55.760 54.000 0.282 0.000 0.834 147 D CB -0.245 40.779 40.800 0.374 0.000 0.955 147 D HN 0.818 nan 8.370 nan 0.000 0.465 148 K N -0.054 120.362 120.400 0.028 0.000 2.211 148 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 148 K C 1.845 178.199 176.600 -0.411 0.000 1.050 148 K CA 0.879 56.960 56.287 -0.344 0.000 0.945 148 K CB -0.409 31.783 32.500 -0.514 0.000 0.732 148 K HN 0.082 nan 8.250 nan 0.000 0.451 149 F N 2.512 122.447 119.950 -0.025 0.000 2.149 149 F HA -0.005 4.522 4.527 -0.001 0.000 0.294 149 F C 1.773 177.564 175.800 -0.015 0.000 1.095 149 F CA 0.909 58.893 58.000 -0.027 0.000 1.276 149 F CB -0.377 38.618 39.000 -0.008 0.000 1.023 149 F HN -0.029 nan 8.300 nan 0.000 0.480 150 D N 0.335 120.852 120.400 0.195 0.000 2.263 150 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 150 D C 2.182 178.530 176.300 0.080 0.000 0.971 150 D CA 1.063 55.142 54.000 0.131 0.000 0.867 150 D CB -0.448 40.436 40.800 0.140 0.000 0.929 150 D HN 0.232 nan 8.370 nan 0.000 0.492 151 A N 0.726 123.560 122.820 0.024 0.000 2.172 151 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 151 A C 0.507 178.060 177.584 -0.051 0.000 1.154 151 A CA 0.289 52.301 52.037 -0.043 0.000 0.701 151 A CB -0.268 18.559 19.000 -0.288 0.000 0.789 151 A HN 0.131 nan 8.150 nan 0.000 0.465 152 N N 0.636 119.319 118.700 -0.029 0.000 2.696 152 N HA -0.135 4.605 4.740 -0.000 0.000 0.256 152 N C -0.897 174.580 175.510 -0.056 0.000 1.031 152 N CA 1.404 54.442 53.050 -0.020 0.000 0.730 152 N CB -1.050 37.438 38.487 0.002 0.000 0.894 152 N HN 0.728 nan 8.380 nan 0.000 0.544 153 D N -0.833 119.506 120.400 -0.102 0.000 2.602 153 D HA 0.294 4.934 4.640 -0.000 0.000 0.245 153 D C 0.536 176.753 176.300 -0.138 0.000 1.325 153 D CA -0.379 53.539 54.000 -0.136 0.000 0.952 153 D CB 0.927 41.594 40.800 -0.222 0.000 1.317 153 D HN -0.013 nan 8.370 nan 0.000 0.577 154 S N 2.909 118.551 115.700 -0.097 0.000 2.370 154 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 154 S C 2.067 176.599 174.600 -0.113 0.000 1.033 154 S CA 0.768 58.918 58.200 -0.083 0.000 1.011 154 S CB 0.101 63.267 63.200 -0.057 0.000 0.852 154 S HN 0.615 nan 8.310 nan 0.000 0.457 155 I N 1.211 121.703 120.570 -0.131 0.000 2.163 155 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 155 I C 2.184 178.178 176.117 -0.206 0.000 1.081 155 I CA 1.065 62.273 61.300 -0.153 0.000 1.353 155 I CB -0.379 37.532 38.000 -0.149 0.000 1.054 155 I HN 0.210 nan 8.210 nan 0.000 0.407 156 L N 1.183 122.250 121.223 -0.261 0.000 2.129 156 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 156 L C 2.604 179.241 176.870 -0.388 0.000 1.087 156 L CA 1.578 56.207 54.840 -0.352 0.000 0.757 156 L CB -0.512 41.245 42.059 -0.504 0.000 0.896 156 L HN 0.366 nan 8.230 nan 0.000 0.434 157 K N -1.287 118.903 120.400 -0.350 0.000 2.439 157 K HA -0.129 4.191 4.320 -0.000 0.000 0.197 157 K C 0.611 177.025 176.600 -0.309 0.000 1.041 157 K CA 1.268 57.284 56.287 -0.451 0.000 0.970 157 K CB -0.005 32.369 32.500 -0.211 0.000 0.773 157 K HN 0.208 nan 8.250 nan 0.000 0.479 158 D N 1.406 121.678 120.400 -0.214 0.000 2.340 158 D HA -0.034 4.606 4.640 -0.000 0.000 0.217 158 D C -0.129 176.067 176.300 -0.174 0.000 1.081 158 D CA 0.179 54.089 54.000 -0.151 0.000 0.842 158 D CB 0.261 40.988 40.800 -0.123 0.000 0.934 158 D HN 0.386 nan 8.370 nan 0.000 0.511 159 Q N 0.864 120.538 119.800 -0.209 0.000 2.337 159 Q HA 0.069 4.409 4.340 -0.000 0.000 0.270 159 Q C 0.969 176.907 176.000 -0.102 0.000 1.002 159 Q CA 0.520 56.222 55.803 -0.168 0.000 0.888 159 Q CB 0.817 29.460 28.738 -0.158 0.000 1.222 159 Q HN 0.132 nan 8.270 nan 0.000 0.400 160 T N -0.078 114.441 114.554 -0.059 0.000 2.955 160 T HA 0.233 4.583 4.350 -0.000 0.000 0.251 160 T C 0.228 174.999 174.700 0.118 0.000 1.002 160 T CA -0.120 62.001 62.100 0.034 0.000 0.970 160 T CB 0.527 69.424 68.868 0.049 0.000 1.091 160 T HN 0.614 nan 8.240 nan 0.000 0.495 161 Q N 0.170 120.046 119.800 0.126 0.000 2.456 161 Q HA 0.530 4.870 4.340 -0.000 0.000 0.284 161 Q C -1.746 174.315 176.000 0.103 0.000 1.061 161 Q CA -0.776 55.116 55.803 0.148 0.000 0.799 161 Q CB 2.635 31.480 28.738 0.180 0.000 1.445 161 Q HN 0.339 nan 8.270 nan 0.000 0.411 162 E N 1.004 121.350 120.200 0.243 0.000 2.114 162 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 162 E C -1.153 175.800 176.600 0.589 0.000 0.896 162 E CA -0.416 56.203 56.400 0.365 0.000 0.750 162 E CB 1.215 31.014 29.700 0.165 0.000 1.121 162 E HN 0.271 nan 8.360 nan 0.000 0.413 163 W N 0.809 122.332 121.300 0.372 0.000 2.767 163 W HA 0.362 5.022 4.660 0.000 0.000 0.375 163 W C 0.467 177.162 176.519 0.293 0.000 1.461 163 W CA -1.351 56.159 57.345 0.275 0.000 1.415 163 W CB 0.203 29.781 29.460 0.195 0.000 1.581 163 W HN 0.271 nan 8.180 nan 0.000 0.672 164 S N 0.067 116.006 115.700 0.397 0.000 2.589 164 S HA 0.682 5.152 4.470 -0.000 0.000 0.265 164 S C 0.338 174.795 174.600 -0.238 0.000 1.342 164 S CA 0.368 58.606 58.200 0.065 0.000 1.005 164 S CB 0.978 64.216 63.200 0.064 0.000 0.909 164 S HN 0.703 nan 8.310 nan 0.000 0.555 165 G N 0.035 108.217 108.800 -1.031 0.000 2.619 165 G HA2 0.590 4.549 3.960 -0.000 0.000 0.146 165 G HA3 0.590 4.549 3.960 -0.000 0.000 0.146 165 G C -1.054 173.068 174.900 -1.297 0.000 1.192 165 G CA 0.028 44.681 45.100 -0.746 0.000 1.063 165 G HN 1.218 nan 8.290 nan 0.000 0.538 166 S N -1.526 113.713 115.700 -0.769 0.000 2.671 166 S HA 0.912 5.382 4.470 -0.000 0.000 0.277 166 S C -0.827 173.816 174.600 0.072 0.000 1.165 166 S CA 0.094 58.016 58.200 -0.464 0.000 0.822 166 S CB 1.643 64.786 63.200 -0.095 0.000 1.150 166 S HN 2.377 nan 8.310 nan 0.000 0.479 167 A N 0.396 123.393 122.820 0.295 0.000 2.488 167 A HA 0.826 5.145 4.320 -0.000 0.000 0.298 167 A C -0.533 177.189 177.584 0.230 0.000 1.044 167 A CA -0.557 51.604 52.037 0.207 0.000 0.693 167 A CB 1.680 20.772 19.000 0.152 0.000 1.272 167 A HN 0.989 nan 8.150 nan 0.000 0.402 168 T N 0.902 115.522 114.554 0.109 0.000 2.912 168 T HA 0.633 4.982 4.350 -0.000 0.000 0.288 168 T C -1.540 173.279 174.700 0.200 0.000 1.030 168 T CA -0.294 61.886 62.100 0.133 0.000 1.020 168 T CB 0.621 69.412 68.868 -0.129 0.000 1.056 168 T HN 0.724 nan 8.240 nan 0.000 0.480 169 F N 4.643 124.659 119.950 0.110 0.000 2.361 169 F HA 0.449 4.976 4.527 -0.000 0.000 0.364 169 F C 0.830 176.712 175.800 0.137 0.000 1.117 169 F CA -1.137 56.947 58.000 0.141 0.000 1.071 169 F CB 0.425 39.547 39.000 0.204 0.000 1.188 169 F HN 0.651 nan 8.300 nan 0.000 0.464 170 T N 1.032 115.551 114.554 -0.059 0.000 2.766 170 T HA 0.164 4.514 4.350 -0.000 0.000 0.295 170 T C 1.398 175.971 174.700 -0.211 0.000 1.024 170 T CA 0.025 62.093 62.100 -0.054 0.000 1.018 170 T CB 0.984 69.877 68.868 0.041 0.000 1.002 170 T HN 0.639 nan 8.240 nan 0.000 0.532 171 S N 0.046 115.705 115.700 -0.068 0.000 2.447 171 S HA -0.124 4.345 4.470 -0.000 0.000 0.233 171 S C 1.258 175.793 174.600 -0.109 0.000 1.006 171 S CA 0.900 59.048 58.200 -0.085 0.000 0.957 171 S CB -0.613 62.585 63.200 -0.004 0.000 0.773 171 S HN 0.913 nan 8.310 nan 0.000 0.507 172 D N 0.493 120.847 120.400 -0.076 0.000 2.336 172 D HA 0.235 4.874 4.640 -0.000 0.000 0.228 172 D C 1.156 177.420 176.300 -0.060 0.000 1.120 172 D CA 0.391 54.362 54.000 -0.049 0.000 0.839 172 D CB -0.565 40.238 40.800 0.004 0.000 0.932 172 D HN 0.598 nan 8.370 nan 0.000 0.509 173 G N 0.625 109.301 108.800 -0.207 0.000 2.149 173 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.235 173 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.235 173 G C -0.151 174.884 174.900 0.225 0.000 1.018 173 G CA -0.205 44.794 45.100 -0.169 0.000 0.728 173 G HN 0.312 nan 8.290 nan 0.000 0.508 174 K N -0.162 120.326 120.400 0.146 0.000 2.203 174 K HA 0.652 4.972 4.320 -0.000 0.000 0.251 174 K C 0.361 177.152 176.600 0.319 0.000 0.944 174 K CA -1.127 55.311 56.287 0.252 0.000 0.829 174 K CB 1.818 34.382 32.500 0.106 0.000 1.125 174 K HN 0.207 nan 8.250 nan 0.000 0.430 175 I N 2.483 123.177 120.570 0.208 0.000 2.337 175 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 175 I C 0.340 176.406 176.117 -0.085 0.000 1.046 175 I CA -0.525 60.831 61.300 0.094 0.000 1.324 175 I CB 0.504 38.474 38.000 -0.049 0.000 1.409 175 I HN 0.225 nan 8.210 nan 0.000 0.494 176 R N 6.907 127.304 120.500 -0.172 0.000 2.320 176 R HA 0.468 4.808 4.340 -0.000 0.000 0.319 176 R C -1.574 174.367 176.300 -0.598 0.000 0.969 176 R CA -0.634 55.184 56.100 -0.470 0.000 0.857 176 R CB 0.695 30.604 30.300 -0.652 0.000 1.160 176 R HN 0.513 nan 8.270 nan 0.000 0.491 177 L N 5.134 125.985 121.223 -0.620 0.000 2.312 177 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 177 L C -1.418 175.039 176.870 -0.688 0.000 1.070 177 L CA 0.047 54.567 54.840 -0.534 0.000 0.805 177 L CB 0.543 42.336 42.059 -0.443 0.000 1.174 177 L HN 0.588 nan 8.230 nan 0.000 0.434 178 F N 5.526 125.461 119.950 -0.025 0.000 2.520 178 F HA 0.620 5.147 4.527 -0.001 0.000 0.322 178 F C -0.389 175.474 175.800 0.104 0.000 1.103 178 F CA -0.430 57.592 58.000 0.037 0.000 0.926 178 F CB 1.395 40.392 39.000 -0.005 0.000 1.154 178 F HN 0.556 nan 8.300 nan 0.000 0.453 179 Y N -1.426 118.958 120.300 0.140 0.000 2.764 179 Y HA 0.734 5.284 4.550 -0.000 0.000 0.331 179 Y C -1.474 174.494 175.900 0.114 0.000 1.280 179 Y CA -1.341 56.815 58.100 0.094 0.000 1.065 179 Y CB 1.143 39.714 38.460 0.186 0.000 1.319 179 Y HN 0.344 nan 8.280 nan 0.000 0.453 180 T N 2.468 117.058 114.554 0.060 0.000 2.756 180 T HA 0.201 4.551 4.350 -0.000 0.000 0.290 180 T C -1.312 173.356 174.700 -0.054 0.000 0.985 180 T CA -0.408 61.683 62.100 -0.015 0.000 0.955 180 T CB 0.510 69.529 68.868 0.252 0.000 0.930 180 T HN 0.607 nan 8.240 nan 0.000 0.451 181 D N 3.004 123.232 120.400 -0.287 0.000 2.339 181 D HA 0.142 4.782 4.640 -0.000 0.000 0.241 181 D C -0.883 175.345 176.300 -0.120 0.000 1.183 181 D CA -0.658 53.241 54.000 -0.168 0.000 0.859 181 D CB 0.134 40.767 40.800 -0.278 0.000 1.067 181 D HN 0.303 nan 8.370 nan 0.000 0.484 182 F N 3.241 122.980 119.950 -0.351 0.000 2.415 182 F HA 0.372 4.899 4.527 0.000 0.000 0.348 182 F C -0.249 175.350 175.800 -0.335 0.000 1.119 182 F CA -0.778 56.904 58.000 -0.531 0.000 1.069 182 F CB 1.600 39.841 39.000 -1.265 0.000 1.124 182 F HN 0.188 nan 8.300 nan 0.000 0.472 183 S N 4.532 119.683 115.700 -0.914 0.000 2.528 183 S HA 0.377 4.847 4.470 -0.000 0.000 0.303 183 S C 1.063 175.123 174.600 -0.899 0.000 1.123 183 S CA -0.056 57.734 58.200 -0.682 0.000 1.138 183 S CB 0.377 63.351 63.200 -0.377 0.000 0.984 183 S HN 1.024 nan 8.310 nan 0.000 0.474 184 G N 3.417 111.792 108.800 -0.708 0.000 2.432 184 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.219 184 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.219 184 G C 1.359 176.140 174.900 -0.198 0.000 1.135 184 G CA 1.036 45.937 45.100 -0.331 0.000 0.767 184 G HN 0.794 nan 8.290 nan 0.000 0.550 185 K N -0.516 119.763 120.400 -0.201 0.000 2.393 185 K HA 0.344 4.664 4.320 -0.000 0.000 0.193 185 K C 1.294 177.758 176.600 -0.227 0.000 1.026 185 K CA 1.078 57.256 56.287 -0.182 0.000 1.064 185 K CB -0.836 31.595 32.500 -0.115 0.000 0.833 185 K HN 0.842 nan 8.250 nan 0.000 0.521 186 H N -1.431 117.517 119.070 -0.203 0.000 2.505 186 H HA 0.522 5.078 4.556 -0.000 0.000 0.260 186 H C -0.017 175.343 175.328 0.053 0.000 1.232 186 H CA -0.495 55.504 56.048 -0.082 0.000 0.991 186 H CB -1.042 28.686 29.762 -0.058 0.000 1.729 186 H HN 0.465 nan 8.280 nan 0.000 0.561 187 Y N -0.713 119.614 120.300 0.045 0.000 3.825 187 Y HA -0.229 4.321 4.550 -0.001 0.000 0.221 187 Y C 1.847 177.865 175.900 0.197 0.000 1.195 187 Y CA 1.330 59.544 58.100 0.190 0.000 1.699 187 Y CB -1.798 36.734 38.460 0.121 0.000 1.531 187 Y HN 1.315 nan 8.280 nan 0.000 0.640 188 G N 0.073 108.916 108.800 0.071 0.000 2.198 188 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.257 188 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.257 188 G C 0.285 175.134 174.900 -0.085 0.000 1.042 188 G CA 0.217 45.261 45.100 -0.094 0.000 0.791 188 G HN 0.637 nan 8.290 nan 0.000 0.502 189 K N 0.001 120.315 120.400 -0.144 0.000 2.524 189 K HA 0.205 4.525 4.320 -0.000 0.000 0.279 189 K C 0.407 176.952 176.600 -0.091 0.000 0.993 189 K CA 0.684 56.931 56.287 -0.066 0.000 1.030 189 K CB 0.118 32.553 32.500 -0.108 0.000 0.891 189 K HN 0.500 nan 8.250 nan 0.000 0.488 190 Q N 2.043 121.869 119.800 0.044 0.000 2.340 190 Q HA 0.303 4.643 4.340 -0.000 0.000 0.268 190 Q C -1.401 174.567 176.000 -0.055 0.000 1.031 190 Q CA -0.660 55.152 55.803 0.015 0.000 0.804 190 Q CB 2.583 31.378 28.738 0.095 0.000 1.286 190 Q HN 0.484 nan 8.270 nan 0.000 0.448 191 T N 2.530 117.015 114.554 -0.115 0.000 2.881 191 T HA 0.393 4.743 4.350 -0.000 0.000 0.291 191 T C -0.339 174.249 174.700 -0.187 0.000 0.990 191 T CA -0.710 61.293 62.100 -0.162 0.000 0.976 191 T CB 0.589 69.353 68.868 -0.174 0.000 0.970 191 T HN 0.379 nan 8.240 nan 0.000 0.438 192 L N 3.709 124.833 121.223 -0.165 0.000 2.513 192 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 192 L C 0.449 177.251 176.870 -0.113 0.000 1.187 192 L CA 0.250 55.006 54.840 -0.140 0.000 0.895 192 L CB -0.208 41.763 42.059 -0.145 0.000 1.147 192 L HN 0.637 nan 8.230 nan 0.000 0.483 193 T N 1.195 115.651 114.554 -0.164 0.000 2.909 193 T HA 0.446 4.796 4.350 -0.000 0.000 0.299 193 T C -0.286 174.425 174.700 0.018 0.000 1.073 193 T CA -0.504 61.492 62.100 -0.173 0.000 0.999 193 T CB 2.415 70.948 68.868 -0.557 0.000 1.098 193 T HN 0.599 nan 8.240 nan 0.000 0.477 194 T N 0.658 115.275 114.554 0.104 0.000 2.916 194 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 194 T C -1.618 173.161 174.700 0.132 0.000 1.055 194 T CA -0.407 61.695 62.100 0.003 0.000 1.009 194 T CB 1.249 70.048 68.868 -0.114 0.000 1.118 194 T HN 0.985 nan 8.240 nan 0.000 0.497 195 A N 2.471 125.262 122.820 -0.048 0.000 2.604 195 A HA 0.682 5.002 4.320 -0.000 0.000 0.295 195 A C -1.133 176.324 177.584 -0.212 0.000 1.067 195 A CA -0.724 51.300 52.037 -0.022 0.000 0.683 195 A CB 1.744 20.751 19.000 0.012 0.000 1.281 195 A HN 0.799 nan 8.150 nan 0.000 0.407 196 Q N 1.082 120.791 119.800 -0.152 0.000 2.256 196 Q HA 0.581 4.921 4.340 -0.000 0.000 0.254 196 Q C -1.339 174.557 176.000 -0.173 0.000 0.916 196 Q CA -0.455 55.248 55.803 -0.167 0.000 0.932 196 Q CB 1.157 29.843 28.738 -0.086 0.000 1.207 196 Q HN 0.589 nan 8.270 nan 0.000 0.426 197 V N 4.770 124.566 119.914 -0.197 0.000 2.350 197 V HA 0.261 4.380 4.120 -0.000 0.000 0.276 197 V C -0.345 175.657 176.094 -0.154 0.000 1.028 197 V CA -0.991 61.177 62.300 -0.220 0.000 0.860 197 V CB 1.113 32.798 31.823 -0.231 0.000 0.990 197 V HN 0.751 nan 8.190 nan 0.000 0.453 198 N N 3.941 122.558 118.700 -0.137 0.000 2.422 198 N HA 0.462 5.201 4.740 -0.000 0.000 0.264 198 N C -0.728 174.707 175.510 -0.125 0.000 1.063 198 N CA -0.086 52.910 53.050 -0.090 0.000 0.959 198 N CB 1.919 40.369 38.487 -0.063 0.000 1.087 198 N HN 0.444 nan 8.380 nan 0.000 0.483 199 V N 1.495 121.345 119.914 -0.105 0.000 2.524 199 V HA 0.254 4.374 4.120 -0.000 0.000 0.297 199 V C -0.049 176.001 176.094 -0.074 0.000 1.035 199 V CA -0.798 61.408 62.300 -0.157 0.000 0.867 199 V CB 1.771 33.400 31.823 -0.324 0.000 1.004 199 V HN 0.529 nan 8.190 nan 0.000 0.426 200 S N 3.495 119.126 115.700 -0.116 0.000 2.545 200 S HA 0.721 5.191 4.470 -0.000 0.000 0.275 200 S C 0.276 174.784 174.600 -0.153 0.000 1.299 200 S CA -0.245 57.885 58.200 -0.116 0.000 1.048 200 S CB 1.404 64.546 63.200 -0.098 0.000 0.938 200 S HN 1.052 nan 8.310 nan 0.000 0.496 201 A N 2.677 125.395 122.820 -0.170 0.000 2.318 201 A HA 0.770 5.090 4.320 -0.000 0.000 0.324 201 A C 0.182 177.741 177.584 -0.042 0.000 1.170 201 A CA -0.674 51.284 52.037 -0.132 0.000 0.810 201 A CB 0.892 19.770 19.000 -0.204 0.000 1.198 201 A HN 0.845 nan 8.150 nan 0.000 0.484 202 S N 0.740 116.453 115.700 0.021 0.000 2.810 202 S HA 0.513 4.983 4.470 -0.000 0.000 0.315 202 S C -0.151 174.541 174.600 0.153 0.000 1.138 202 S CA -0.451 57.786 58.200 0.062 0.000 0.889 202 S CB 1.025 64.240 63.200 0.025 0.000 1.236 202 S HN 0.439 nan 8.310 nan 0.000 0.548 203 D N 1.214 121.675 120.400 0.102 0.000 2.218 203 D HA -0.018 4.621 4.640 -0.000 0.000 0.204 203 D C 1.900 178.288 176.300 0.147 0.000 0.976 203 D CA 1.878 55.934 54.000 0.094 0.000 0.853 203 D CB -0.224 40.601 40.800 0.041 0.000 0.939 203 D HN 0.608 nan 8.370 nan 0.000 0.481 204 S N -1.451 114.341 115.700 0.153 0.000 2.514 204 S HA 0.155 4.624 4.470 -0.000 0.000 0.223 204 S C 0.840 175.573 174.600 0.221 0.000 1.046 204 S CA -0.073 58.222 58.200 0.158 0.000 0.914 204 S CB 0.493 63.744 63.200 0.085 0.000 0.807 204 S HN 0.155 nan 8.310 nan 0.000 0.497 205 S N 0.285 116.079 115.700 0.158 0.000 2.570 205 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 205 S C -1.343 173.056 174.600 -0.336 0.000 1.149 205 S CA -1.037 57.189 58.200 0.043 0.000 0.837 205 S CB 1.052 64.284 63.200 0.053 0.000 1.124 205 S HN 0.285 nan 8.310 nan 0.000 0.465 206 L N 1.860 122.592 121.223 -0.819 0.000 2.334 206 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 206 L C -0.359 176.179 176.870 -0.553 0.000 1.014 206 L CA -0.781 53.526 54.840 -0.888 0.000 0.815 206 L CB 1.601 42.788 42.059 -1.453 0.000 1.268 206 L HN 0.715 nan 8.230 nan 0.000 0.428 207 N N 3.356 121.838 118.700 -0.363 0.000 2.352 207 N HA 0.451 5.190 4.740 -0.000 0.000 0.291 207 N C -1.016 174.355 175.510 -0.232 0.000 1.040 207 N CA -0.503 52.402 53.050 -0.242 0.000 0.864 207 N CB 2.856 41.248 38.487 -0.158 0.000 1.440 207 N HN 0.422 nan 8.380 nan 0.000 0.483 208 I N 2.339 122.773 120.570 -0.226 0.000 2.379 208 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 208 I C 1.182 177.200 176.117 -0.164 0.000 1.063 208 I CA -0.018 61.152 61.300 -0.217 0.000 1.351 208 I CB 0.280 38.129 38.000 -0.251 0.000 1.410 208 I HN 0.466 nan 8.210 nan 0.000 0.505 209 N N 3.796 122.412 118.700 -0.140 0.000 2.395 209 N HA 0.214 4.954 4.740 -0.000 0.000 0.175 209 N C 0.651 176.105 175.510 -0.093 0.000 1.029 209 N CA 0.300 53.289 53.050 -0.101 0.000 0.897 209 N CB 0.329 38.769 38.487 -0.079 0.000 0.991 209 N HN 0.812 nan 8.380 nan 0.000 0.441 210 G N -0.512 108.217 108.800 -0.118 0.000 2.356 210 G HA2 0.290 4.250 3.960 -0.000 0.000 0.288 210 G HA3 0.290 4.250 3.960 -0.000 0.000 0.288 210 G C -1.801 173.018 174.900 -0.136 0.000 1.302 210 G CA -0.404 44.632 45.100 -0.107 0.000 0.887 210 G HN 0.229 nan 8.290 nan 0.000 0.521 211 V N -2.354 117.498 119.914 -0.103 0.000 3.126 211 V HA 1.037 5.157 4.120 -0.000 0.000 0.314 211 V C -0.427 175.661 176.094 -0.010 0.000 1.138 211 V CA 0.092 62.325 62.300 -0.111 0.000 1.034 211 V CB 1.669 33.370 31.823 -0.204 0.000 1.075 211 V HN 1.582 nan 8.190 nan 0.000 0.442 212 E N -0.182 120.022 120.200 0.006 0.000 2.454 212 E HA 0.428 4.778 4.350 -0.000 0.000 0.279 212 E C -0.984 175.670 176.600 0.090 0.000 1.029 212 E CA -0.477 55.962 56.400 0.065 0.000 0.831 212 E CB 1.463 31.188 29.700 0.042 0.000 1.405 212 E HN 0.799 nan 8.360 nan 0.000 0.463 213 D N -0.390 120.077 120.400 0.112 0.000 2.686 213 D HA -0.235 4.405 4.640 -0.000 0.000 0.235 213 D C -1.602 174.805 176.300 0.178 0.000 1.160 213 D CA 0.746 54.818 54.000 0.119 0.000 0.645 213 D CB -1.105 39.749 40.800 0.090 0.000 1.039 213 D HN 0.431 nan 8.370 nan 0.000 0.423 214 Y N 1.752 122.081 120.300 0.047 0.000 2.434 214 Y HA 0.432 4.982 4.550 0.000 0.000 0.341 214 Y C -0.093 175.821 175.900 0.024 0.000 0.965 214 Y CA -0.938 57.200 58.100 0.063 0.000 1.205 214 Y CB 0.121 38.640 38.460 0.098 0.000 1.121 214 Y HN 0.173 nan 8.280 nan 0.000 0.507 215 K N 2.724 123.196 120.400 0.120 0.000 2.557 215 K HA 0.513 4.833 4.320 -0.000 0.000 0.261 215 K C -1.206 175.373 176.600 -0.035 0.000 0.932 215 K CA -0.820 55.450 56.287 -0.029 0.000 0.829 215 K CB 1.101 33.619 32.500 0.031 0.000 1.358 215 K HN 0.342 nan 8.250 nan 0.000 0.430 216 S N 2.139 117.780 115.700 -0.098 0.000 2.549 216 S HA 0.153 4.623 4.470 -0.000 0.000 0.286 216 S C 0.990 175.592 174.600 0.002 0.000 1.314 216 S CA -0.335 57.817 58.200 -0.079 0.000 1.062 216 S CB 0.124 63.260 63.200 -0.107 0.000 0.865 216 S HN 0.563 nan 8.310 nan 0.000 0.498 217 I N 0.636 121.228 120.570 0.037 0.000 3.718 217 I HA 0.348 4.518 4.170 -0.000 0.000 0.297 217 I C -0.297 175.926 176.117 0.176 0.000 1.220 217 I CA 0.482 61.844 61.300 0.103 0.000 1.381 217 I CB 0.411 38.491 38.000 0.133 0.000 1.238 217 I HN 0.462 nan 8.210 nan 0.000 0.448 218 F N 2.212 122.102 119.950 -0.100 0.000 2.622 218 F HA 0.251 4.778 4.527 -0.001 0.000 0.318 218 F C -1.284 174.438 175.800 -0.130 0.000 1.135 218 F CA -1.509 56.419 58.000 -0.121 0.000 1.015 218 F CB 1.326 40.201 39.000 -0.208 0.000 1.275 218 F HN 0.048 nan 8.300 nan 0.000 0.457 219 D N 3.009 123.017 120.400 -0.653 0.000 2.673 219 D HA 0.459 5.098 4.640 -0.000 0.000 0.278 219 D C 0.512 176.417 176.300 -0.658 0.000 1.393 219 D CA 0.441 54.131 54.000 -0.517 0.000 0.805 219 D CB 0.286 40.938 40.800 -0.248 0.000 1.110 219 D HN 1.052 nan 8.370 nan 0.000 0.476 220 G N 1.506 109.434 108.800 -1.454 0.000 2.707 220 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 220 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 220 G C -0.173 174.501 174.900 -0.375 0.000 1.315 220 G CA 0.009 44.633 45.100 -0.793 0.000 0.832 220 G HN 0.304 nan 8.290 nan 0.000 0.573 221 D N -1.300 119.137 120.400 0.062 0.000 2.525 221 D HA 0.422 5.061 4.640 -0.000 0.000 0.231 221 D C 1.731 178.065 176.300 0.057 0.000 1.216 221 D CA 1.456 55.529 54.000 0.123 0.000 0.813 221 D CB 0.034 41.004 40.800 0.284 0.000 1.108 221 D HN 2.241 nan 8.370 nan 0.000 0.524 222 G N 1.422 110.244 108.800 0.037 0.000 2.417 222 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.233 222 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.233 222 G C 1.277 176.122 174.900 -0.092 0.000 1.103 222 G CA 0.587 45.665 45.100 -0.037 0.000 0.647 222 G HN 0.428 nan 8.290 nan 0.000 0.512 223 K N -0.442 119.925 120.400 -0.055 0.000 2.168 223 K HA 0.233 4.553 4.320 -0.000 0.000 0.201 223 K C 2.489 179.014 176.600 -0.125 0.000 1.049 223 K CA 1.495 57.727 56.287 -0.091 0.000 0.974 223 K CB 0.019 32.489 32.500 -0.050 0.000 0.792 223 K HN 0.384 nan 8.250 nan 0.000 0.463 224 T N -0.748 113.726 114.554 -0.135 0.000 3.042 224 T HA 0.116 4.466 4.350 -0.000 0.000 0.245 224 T C -0.433 173.888 174.700 -0.631 0.000 1.029 224 T CA 0.585 62.447 62.100 -0.397 0.000 1.120 224 T CB 0.125 68.740 68.868 -0.421 0.000 0.917 224 T HN -0.054 nan 8.240 nan 0.000 0.467 225 Y N 1.205 121.622 120.300 0.194 0.000 2.421 225 Y HA 0.478 5.028 4.550 -0.001 0.000 0.339 225 Y C 0.045 176.048 175.900 0.171 0.000 0.996 225 Y CA -1.789 56.449 58.100 0.230 0.000 1.046 225 Y CB 1.188 39.885 38.460 0.394 0.000 1.226 225 Y HN -0.052 nan 8.280 nan 0.000 0.445 226 Q N 2.947 122.957 119.800 0.351 0.000 2.333 226 Q HA 0.031 4.371 4.340 -0.000 0.000 0.299 226 Q C -0.474 175.715 176.000 0.314 0.000 1.067 226 Q CA 0.190 56.187 55.803 0.323 0.000 0.943 226 Q CB 0.554 29.563 28.738 0.451 0.000 1.233 226 Q HN 0.877 nan 8.270 nan 0.000 0.401 227 N N 0.752 119.530 118.700 0.129 0.000 2.563 227 N HA 0.109 4.849 4.740 -0.000 0.000 0.288 227 N C 0.100 175.428 175.510 -0.302 0.000 1.246 227 N CA -0.697 52.352 53.050 -0.001 0.000 0.946 227 N CB 0.491 38.942 38.487 -0.060 0.000 1.213 227 N HN 0.306 nan 8.380 nan 0.000 0.578 228 V N -0.494 119.224 119.914 -0.326 0.000 2.548 228 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 228 V C 2.217 178.216 176.094 -0.159 0.000 1.055 228 V CA 1.876 63.944 62.300 -0.387 0.000 1.065 228 V CB -0.778 30.949 31.823 -0.160 0.000 0.681 228 V HN 0.775 nan 8.190 nan 0.000 0.462 229 Q N 0.204 119.935 119.800 -0.115 0.000 2.135 229 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 229 Q C 2.128 178.084 176.000 -0.074 0.000 0.981 229 Q CA 2.173 57.922 55.803 -0.090 0.000 0.856 229 Q CB -0.410 28.284 28.738 -0.073 0.000 0.902 229 Q HN 0.750 nan 8.270 nan 0.000 0.425 230 Q N -1.335 118.440 119.800 -0.041 0.000 2.124 230 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 230 Q C 1.722 177.774 176.000 0.087 0.000 0.977 230 Q CA 1.257 57.083 55.803 0.038 0.000 0.850 230 Q CB -0.237 28.561 28.738 0.100 0.000 0.901 230 Q HN 0.420 nan 8.270 nan 0.000 0.429 231 F N 1.043 120.904 119.950 -0.148 0.000 2.134 231 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 231 F C 1.743 177.442 175.800 -0.168 0.000 1.097 231 F CA 1.184 59.094 58.000 -0.150 0.000 1.264 231 F CB -0.141 38.703 39.000 -0.260 0.000 1.001 231 F HN -0.038 nan 8.300 nan 0.000 0.479 232 I N 0.076 120.477 120.570 -0.280 0.000 2.315 232 I HA -0.266 3.903 4.170 -0.000 0.000 0.248 232 I C 1.931 177.856 176.117 -0.320 0.000 1.117 232 I CA 1.247 62.275 61.300 -0.453 0.000 1.404 232 I CB -0.613 37.138 38.000 -0.416 0.000 1.071 232 I HN 0.035 nan 8.210 nan 0.000 0.419 233 D N 0.927 121.218 120.400 -0.182 0.000 2.182 233 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 233 D C 1.980 178.216 176.300 -0.107 0.000 0.986 233 D CA 1.112 55.045 54.000 -0.112 0.000 0.847 233 D CB -0.186 40.589 40.800 -0.042 0.000 0.942 233 D HN 0.390 nan 8.370 nan 0.000 0.467 234 E N -0.520 119.603 120.200 -0.128 0.000 2.427 234 E HA 0.082 4.431 4.350 -0.000 0.000 0.196 234 E C 1.379 177.882 176.600 -0.162 0.000 1.028 234 E CA 0.725 57.061 56.400 -0.107 0.000 0.864 234 E CB 0.444 30.103 29.700 -0.067 0.000 0.813 234 E HN 0.348 nan 8.360 nan 0.000 0.514 235 G N 2.244 110.889 108.800 -0.258 0.000 2.138 235 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.193 235 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.193 235 G C 0.386 175.062 174.900 -0.372 0.000 0.998 235 G CA 0.896 45.848 45.100 -0.246 0.000 0.668 235 G HN 0.430 nan 8.290 nan 0.000 0.516 236 N N -1.790 116.458 118.700 -0.754 0.000 1.156 236 N HA -0.457 4.283 4.740 -0.000 0.000 0.125 236 N C 1.067 176.122 175.510 -0.757 0.000 0.726 236 N CA 2.323 54.513 53.050 -1.433 0.000 0.887 236 N CB -1.024 36.907 38.487 -0.927 0.000 1.163 236 N HN 0.528 nan 8.380 nan 0.000 0.564 237 Y N -0.499 119.745 120.300 -0.094 0.000 2.224 237 Y HA -0.071 4.479 4.550 -0.000 0.000 0.289 237 Y C 2.912 178.881 175.900 0.115 0.000 1.146 237 Y CA 1.702 59.930 58.100 0.213 0.000 1.182 237 Y CB -0.572 38.054 38.460 0.277 0.000 0.983 237 Y HN 0.652 nan 8.280 nan 0.000 0.524 238 S N -0.844 114.965 115.700 0.182 0.000 2.555 238 S HA -0.114 4.355 4.470 -0.000 0.000 0.230 238 S C 1.950 176.592 174.600 0.069 0.000 0.978 238 S CA 0.673 58.944 58.200 0.119 0.000 0.934 238 S CB -0.735 62.517 63.200 0.086 0.000 0.766 238 S HN 0.462 nan 8.310 nan 0.000 0.533 239 S N 0.570 116.288 115.700 0.031 0.000 2.436 239 S HA 0.326 4.796 4.470 -0.000 0.000 0.228 239 S C 1.852 176.498 174.600 0.076 0.000 1.014 239 S CA 0.852 59.066 58.200 0.023 0.000 0.950 239 S CB -0.951 62.226 63.200 -0.037 0.000 0.784 239 S HN 1.523 nan 8.310 nan 0.000 0.504 240 G N 0.760 109.639 108.800 0.131 0.000 2.195 240 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 240 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 240 G C -0.186 174.820 174.900 0.178 0.000 0.984 240 G CA 0.158 45.347 45.100 0.149 0.000 0.633 240 G HN 0.660 nan 8.290 nan 0.000 0.525 241 D N 0.386 120.916 120.400 0.217 0.000 2.362 241 D HA 0.447 5.087 4.640 -0.000 0.000 0.242 241 D C 0.132 176.634 176.300 0.336 0.000 1.132 241 D CA -0.121 54.037 54.000 0.263 0.000 0.907 241 D CB 0.585 41.576 40.800 0.318 0.000 1.195 241 D HN 0.165 nan 8.370 nan 0.000 0.429 242 N N 1.408 120.222 118.700 0.189 0.000 2.623 242 N HA 0.096 4.836 4.740 -0.000 0.000 0.256 242 N C -1.680 173.819 175.510 -0.019 0.000 1.045 242 N CA -0.516 52.584 53.050 0.084 0.000 0.863 242 N CB 0.253 38.802 38.487 0.103 0.000 1.182 242 N HN 0.401 nan 8.380 nan 0.000 0.523 243 H N 1.650 120.484 119.070 -0.394 0.000 2.580 243 H HA 0.532 5.088 4.556 -0.000 0.000 0.322 243 H C -0.448 174.790 175.328 -0.151 0.000 1.082 243 H CA 0.032 55.873 56.048 -0.345 0.000 1.383 243 H CB 0.616 29.949 29.762 -0.715 0.000 1.450 243 H HN 0.476 nan 8.280 nan 0.000 0.505 244 T N 3.319 117.488 114.554 -0.641 0.000 2.909 244 T HA 0.493 4.843 4.350 -0.000 0.000 0.299 244 T C -1.262 173.198 174.700 -0.401 0.000 1.073 244 T CA -1.055 60.826 62.100 -0.365 0.000 0.999 244 T CB 1.451 70.279 68.868 -0.067 0.000 1.098 244 T HN 0.474 nan 8.240 nan 0.000 0.477 245 L N 2.781 123.895 121.223 -0.181 0.000 2.588 245 L HA 0.569 4.909 4.340 -0.000 0.000 0.256 245 L C -0.504 176.373 176.870 0.012 0.000 1.083 245 L CA -0.154 54.650 54.840 -0.060 0.000 0.909 245 L CB 0.523 42.508 42.059 -0.123 0.000 1.121 245 L HN 1.126 nan 8.230 nan 0.000 0.470 246 R N 0.377 120.940 120.500 0.104 0.000 2.829 246 R HA 0.650 4.989 4.340 -0.000 0.000 0.267 246 R C -1.258 175.139 176.300 0.162 0.000 1.051 246 R CA -0.694 55.489 56.100 0.139 0.000 0.927 246 R CB 0.408 30.845 30.300 0.228 0.000 1.292 246 R HN 0.039 nan 8.270 nan 0.000 0.445 247 D N 0.627 121.109 120.400 0.136 0.000 2.697 247 D HA -0.086 4.554 4.640 -0.000 0.000 0.235 247 D C -2.237 174.137 176.300 0.123 0.000 1.167 247 D CA 0.955 55.009 54.000 0.090 0.000 0.656 247 D CB -0.881 39.990 40.800 0.119 0.000 1.025 247 D HN 0.439 nan 8.370 nan 0.000 0.419 248 P HA 0.063 nan 4.420 nan 0.000 0.267 248 P C -0.365 177.012 177.300 0.128 0.000 1.209 248 P CA 0.366 63.549 63.100 0.139 0.000 0.763 248 P CB 0.594 32.332 31.700 0.064 0.000 0.816 249 H N 2.722 121.851 119.070 0.099 0.000 2.539 249 H HA 0.357 4.912 4.556 -0.000 0.000 0.332 249 H C -1.259 174.148 175.328 0.132 0.000 1.031 249 H CA -0.803 55.330 56.048 0.141 0.000 1.206 249 H CB 0.485 30.377 29.762 0.215 0.000 1.446 249 H HN 0.300 nan 8.280 nan 0.000 0.496 250 Y N 5.150 125.205 120.300 -0.409 0.000 2.299 250 Y HA 0.479 5.029 4.550 -0.001 0.000 0.326 250 Y C -1.067 174.788 175.900 -0.074 0.000 1.164 250 Y CA -0.060 57.885 58.100 -0.258 0.000 1.234 250 Y CB 0.790 39.130 38.460 -0.200 0.000 1.219 250 Y HN 0.536 nan 8.280 nan 0.000 0.497 251 V N 5.691 125.385 119.914 -0.367 0.000 3.147 251 V HA 0.391 4.511 4.120 -0.000 0.000 0.299 251 V C -1.538 174.458 176.094 -0.164 0.000 1.302 251 V CA -0.645 61.627 62.300 -0.047 0.000 1.015 251 V CB 2.372 34.369 31.823 0.290 0.000 1.086 251 V HN 0.917 nan 8.190 nan 0.000 0.437 252 E N 2.495 122.745 120.200 0.084 0.000 2.263 252 E HA 0.639 4.988 4.350 -0.000 0.000 0.264 252 E C -1.783 175.027 176.600 0.351 0.000 0.923 252 E CA -0.732 55.775 56.400 0.179 0.000 0.802 252 E CB 2.437 32.238 29.700 0.168 0.000 1.228 252 E HN 0.686 nan 8.360 nan 0.000 0.417 253 D N 0.687 121.315 120.400 0.380 0.000 2.891 253 D HA 0.147 4.786 4.640 -0.000 0.000 0.224 253 D C -1.248 175.242 176.300 0.317 0.000 1.321 253 D CA -0.433 53.786 54.000 0.364 0.000 0.929 253 D CB 0.584 41.534 40.800 0.250 0.000 1.551 253 D HN 0.450 nan 8.370 nan 0.000 0.574 254 K N 2.513 123.072 120.400 0.265 0.000 3.069 254 K HA -0.183 4.137 4.320 -0.000 0.000 0.267 254 K C 0.864 177.615 176.600 0.253 0.000 1.082 254 K CA 0.755 57.183 56.287 0.236 0.000 0.782 254 K CB -1.630 30.999 32.500 0.216 0.000 1.230 254 K HN 0.950 nan 8.250 nan 0.000 0.488 255 G N -0.116 108.800 108.800 0.192 0.000 2.179 255 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 255 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 255 G C -0.007 174.883 174.900 -0.016 0.000 0.977 255 G CA 0.622 45.774 45.100 0.087 0.000 0.641 255 G HN 0.620 nan 8.290 nan 0.000 0.533 256 H N 0.862 119.926 119.070 -0.009 0.000 2.525 256 H HA 0.397 4.953 4.556 -0.001 0.000 0.339 256 H C 0.235 175.350 175.328 -0.354 0.000 1.109 256 H CA 0.131 56.063 56.048 -0.193 0.000 1.352 256 H CB 0.900 30.550 29.762 -0.187 0.000 1.461 256 H HN 0.239 nan 8.280 nan 0.000 0.533 257 K N 3.185 123.329 120.400 -0.426 0.000 2.182 257 K HA 0.378 4.698 4.320 -0.000 0.000 0.262 257 K C -1.168 175.029 176.600 -0.673 0.000 0.957 257 K CA -0.456 55.588 56.287 -0.405 0.000 0.842 257 K CB 1.346 33.797 32.500 -0.082 0.000 1.099 257 K HN 0.441 nan 8.250 nan 0.000 0.438 258 Y N 1.078 121.220 120.300 -0.263 0.000 2.553 258 Y HA 0.442 4.991 4.550 -0.000 0.000 0.347 258 Y C -0.475 175.299 175.900 -0.209 0.000 1.019 258 Y CA -1.154 56.845 58.100 -0.168 0.000 1.032 258 Y CB 1.621 40.007 38.460 -0.123 0.000 1.284 258 Y HN 0.197 nan 8.280 nan 0.000 0.466 259 L N 2.824 124.100 121.223 0.087 0.000 2.329 259 L HA 0.754 5.094 4.340 -0.000 0.000 0.279 259 L C -1.064 175.947 176.870 0.236 0.000 1.014 259 L CA -1.139 53.759 54.840 0.097 0.000 0.814 259 L CB 1.754 43.835 42.059 0.036 0.000 1.257 259 L HN 0.332 nan 8.230 nan 0.000 0.424 260 V N 3.576 123.607 119.914 0.196 0.000 2.495 260 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 260 V C -0.582 175.582 176.094 0.117 0.000 1.031 260 V CA -0.485 61.823 62.300 0.014 0.000 0.871 260 V CB 1.495 33.294 31.823 -0.040 0.000 0.988 260 V HN 0.598 nan 8.190 nan 0.000 0.432 261 F N 0.714 120.640 119.950 -0.040 0.000 2.645 261 F HA 0.676 5.203 4.527 -0.000 0.000 0.310 261 F C -0.336 175.439 175.800 -0.041 0.000 1.102 261 F CA -1.319 56.665 58.000 -0.027 0.000 0.952 261 F CB 1.457 40.429 39.000 -0.047 0.000 1.326 261 F HN 0.504 nan 8.300 nan 0.000 0.456 262 E N 1.403 121.716 120.200 0.188 0.000 2.360 262 E HA 0.557 4.907 4.350 -0.000 0.000 0.269 262 E C -0.713 176.002 176.600 0.192 0.000 1.022 262 E CA -0.079 56.390 56.400 0.115 0.000 0.887 262 E CB 0.865 30.634 29.700 0.116 0.000 0.990 262 E HN 0.992 nan 8.360 nan 0.000 0.426 263 A N 4.214 127.099 122.820 0.109 0.000 2.593 263 A HA 0.586 4.906 4.320 -0.000 0.000 0.304 263 A C -1.395 176.269 177.584 0.134 0.000 1.233 263 A CA -0.935 51.200 52.037 0.162 0.000 0.661 263 A CB 1.363 20.517 19.000 0.257 0.000 1.338 263 A HN 0.730 nan 8.150 nan 0.000 0.495 264 N N -0.723 118.102 118.700 0.208 0.000 2.321 264 N HA 0.617 5.357 4.740 -0.000 0.000 0.290 264 N C -0.564 175.115 175.510 0.281 0.000 1.212 264 N CA -0.082 53.083 53.050 0.192 0.000 0.767 264 N CB 1.793 40.375 38.487 0.158 0.000 1.494 264 N HN 0.833 nan 8.380 nan 0.000 0.479 265 T N -1.747 112.927 114.554 0.199 0.000 2.860 265 T HA 0.543 4.892 4.350 -0.000 0.000 0.299 265 T C 0.806 175.676 174.700 0.283 0.000 1.045 265 T CA -0.603 61.594 62.100 0.162 0.000 1.071 265 T CB 0.684 69.603 68.868 0.085 0.000 0.985 265 T HN 0.442 nan 8.240 nan 0.000 0.537 266 G N -0.118 108.741 108.800 0.099 0.000 2.702 266 G HA2 0.452 4.412 3.960 -0.000 0.000 0.254 266 G HA3 0.452 4.412 3.960 -0.000 0.000 0.254 266 G C 1.125 175.921 174.900 -0.174 0.000 1.380 266 G CA -0.102 44.975 45.100 -0.039 0.000 1.042 266 G HN 0.935 nan 8.290 nan 0.000 0.557 267 T N -2.630 111.703 114.554 -0.368 0.000 2.995 267 T HA 0.050 4.399 4.350 -0.000 0.000 0.269 267 T C 1.306 175.929 174.700 -0.128 0.000 1.091 267 T CA 1.661 63.575 62.100 -0.311 0.000 1.128 267 T CB 0.056 68.748 68.868 -0.293 0.000 0.891 267 T HN 0.517 nan 8.240 nan 0.000 0.492 268 E N 1.088 121.208 120.200 -0.133 0.000 2.526 268 E HA 0.067 4.416 4.350 -0.000 0.000 0.208 268 E C 0.053 176.543 176.600 -0.184 0.000 0.997 268 E CA 0.238 56.586 56.400 -0.087 0.000 0.961 268 E CB 0.447 30.119 29.700 -0.046 0.000 1.030 268 E HN 0.688 nan 8.360 nan 0.000 0.483 269 D N -0.179 120.010 120.400 -0.351 0.000 2.696 269 D HA 0.183 4.823 4.640 -0.000 0.000 0.269 269 D C 0.424 176.166 176.300 -0.929 0.000 1.319 269 D CA -0.583 53.053 54.000 -0.608 0.000 0.826 269 D CB 0.407 41.053 40.800 -0.256 0.000 1.086 269 D HN 0.058 nan 8.370 nan 0.000 0.481 270 G N 0.729 108.915 108.800 -1.023 0.000 2.884 270 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.261 270 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.261 270 G C -0.834 174.111 174.900 0.077 0.000 1.025 270 G CA -0.804 44.081 45.100 -0.358 0.000 1.228 270 G HN 0.286 nan 8.290 nan 0.000 0.558 271 Y N 1.988 122.285 120.300 -0.005 0.000 2.298 271 Y HA 0.506 5.056 4.550 0.000 0.000 0.329 271 Y C 1.391 177.346 175.900 0.091 0.000 1.293 271 Y CA -0.397 57.722 58.100 0.031 0.000 1.388 271 Y CB 0.781 39.261 38.460 0.032 0.000 1.309 271 Y HN 0.857 nan 8.280 nan 0.000 0.544 272 Q N 2.194 121.704 119.800 -0.483 0.000 2.469 272 Q HA 0.452 4.792 4.340 -0.000 0.000 0.279 272 Q C -0.069 175.820 176.000 -0.185 0.000 1.097 272 Q CA 0.390 55.972 55.803 -0.369 0.000 0.951 272 Q CB 0.374 28.810 28.738 -0.504 0.000 1.297 272 Q HN 0.961 nan 8.270 nan 0.000 0.465 273 G N 0.460 109.244 108.800 -0.027 0.000 2.359 273 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.314 273 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.314 273 G C -0.426 174.560 174.900 0.144 0.000 1.364 273 G CA -0.253 44.892 45.100 0.075 0.000 0.978 273 G HN 0.624 nan 8.290 nan 0.000 0.615 274 E N -0.288 120.010 120.200 0.165 0.000 2.110 274 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 274 E C 2.383 179.201 176.600 0.362 0.000 0.988 274 E CA 1.625 58.160 56.400 0.226 0.000 0.804 274 E CB 0.046 29.861 29.700 0.192 0.000 0.745 274 E HN 0.410 nan 8.360 nan 0.000 0.458 275 E N 0.298 120.701 120.200 0.338 0.000 2.204 275 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 275 E C 2.203 179.179 176.600 0.626 0.000 0.989 275 E CA 0.877 57.550 56.400 0.454 0.000 0.824 275 E CB -0.403 29.465 29.700 0.280 0.000 0.756 275 E HN 0.482 nan 8.360 nan 0.000 0.477 276 S N 1.146 117.137 115.700 0.486 0.000 2.400 276 S HA -0.117 4.353 4.470 -0.000 0.000 0.232 276 S C 1.981 176.873 174.600 0.487 0.000 1.025 276 S CA 1.092 59.608 58.200 0.526 0.000 0.993 276 S CB -0.543 62.889 63.200 0.385 0.000 0.808 276 S HN 0.464 nan 8.310 nan 0.000 0.478 277 L N -0.787 120.649 121.223 0.354 0.000 2.456 277 L HA 0.113 4.453 4.340 -0.000 0.000 0.224 277 L C 1.297 178.226 176.870 0.099 0.000 1.148 277 L CA 0.882 55.828 54.840 0.176 0.000 0.825 277 L CB -0.590 41.413 42.059 -0.094 0.000 0.937 277 L HN 0.318 nan 8.230 nan 0.000 0.450 278 F N -1.177 118.952 119.950 0.299 0.000 2.693 278 F HA 0.138 4.665 4.527 -0.000 0.000 0.303 278 F C 1.094 176.674 175.800 -0.366 0.000 1.097 278 F CA -0.421 57.705 58.000 0.211 0.000 1.330 278 F CB -0.092 39.069 39.000 0.268 0.000 1.067 278 F HN 0.005 nan 8.300 nan 0.000 0.565 279 N N 1.617 120.099 118.700 -0.364 0.000 2.415 279 N HA 0.054 4.794 4.740 -0.000 0.000 0.246 279 N C 0.856 176.062 175.510 -0.506 0.000 1.078 279 N CA 0.186 52.659 53.050 -0.963 0.000 0.942 279 N CB 0.701 38.562 38.487 -1.044 0.000 1.140 279 N HN 0.177 nan 8.380 nan 0.000 0.501 280 K N 2.256 122.263 120.400 -0.655 0.000 2.281 280 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 280 K C 1.575 178.090 176.600 -0.141 0.000 1.046 280 K CA 1.271 57.303 56.287 -0.426 0.000 0.938 280 K CB 0.064 32.208 32.500 -0.593 0.000 0.737 280 K HN 0.589 nan 8.250 nan 0.000 0.458 281 A N 0.558 123.161 122.820 -0.361 0.000 2.024 281 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 281 A C 1.323 178.821 177.584 -0.143 0.000 1.164 281 A CA 1.257 53.089 52.037 -0.342 0.000 0.643 281 A CB -0.508 18.128 19.000 -0.605 0.000 0.806 281 A HN 0.271 nan 8.150 nan 0.000 0.451 282 Y N -2.420 117.872 120.300 -0.014 0.000 2.523 282 Y HA 0.100 4.650 4.550 -0.001 0.000 0.279 282 Y C 1.676 177.560 175.900 -0.027 0.000 1.139 282 Y CA -0.248 57.834 58.100 -0.029 0.000 1.296 282 Y CB -0.802 37.628 38.460 -0.050 0.000 1.045 282 Y HN 0.482 nan 8.280 nan 0.000 0.538 283 Y N -0.601 119.850 120.300 0.253 0.000 2.353 283 Y HA 0.371 4.920 4.550 -0.001 0.000 0.294 283 Y C 1.948 178.072 175.900 0.374 0.000 1.135 283 Y CA 0.453 58.786 58.100 0.388 0.000 1.176 283 Y CB -0.323 38.387 38.460 0.416 0.000 1.124 283 Y HN 0.047 nan 8.280 nan 0.000 0.537 284 G N 0.523 109.543 108.800 0.366 0.000 2.750 284 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.228 284 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.228 284 G C 0.275 175.229 174.900 0.091 0.000 1.367 284 G CA 0.308 45.503 45.100 0.159 0.000 0.871 284 G HN 0.451 nan 8.290 nan 0.000 0.560 285 K N -2.284 118.014 120.400 -0.170 0.000 10.062 285 K HA -0.208 4.112 4.320 -0.000 0.000 0.515 285 K C 0.885 177.424 176.600 -0.100 0.000 0.373 285 K CA 3.668 59.744 56.287 -0.352 0.000 1.953 285 K CB -1.873 30.175 32.500 -0.754 0.000 0.729 285 K HN 2.934 nan 8.250 nan 0.000 1.124 286 S N -4.383 111.357 115.700 0.066 0.000 2.633 286 S HA 0.402 4.872 4.470 -0.000 0.000 0.271 286 S C 0.555 175.245 174.600 0.151 0.000 1.112 286 S CA -0.094 58.154 58.200 0.079 0.000 0.828 286 S CB 0.961 64.199 63.200 0.063 0.000 1.086 286 S HN 0.241 nan 8.310 nan 0.000 0.461 287 T N 1.474 116.079 114.554 0.085 0.000 2.833 287 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 287 T C 1.954 176.743 174.700 0.149 0.000 1.054 287 T CA 1.980 64.139 62.100 0.099 0.000 1.135 287 T CB -0.517 68.368 68.868 0.030 0.000 0.869 287 T HN 0.718 nan 8.240 nan 0.000 0.466 288 S N 0.478 116.250 115.700 0.121 0.000 2.368 288 S HA -0.093 4.376 4.470 -0.000 0.000 0.225 288 S C 1.752 176.426 174.600 0.124 0.000 1.030 288 S CA 0.943 59.205 58.200 0.103 0.000 0.999 288 S CB -0.480 62.776 63.200 0.094 0.000 0.844 288 S HN 0.515 nan 8.310 nan 0.000 0.459 289 F N 1.507 121.495 119.950 0.064 0.000 2.146 289 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 289 F C 1.729 177.574 175.800 0.075 0.000 1.096 289 F CA 1.474 59.529 58.000 0.090 0.000 1.275 289 F CB -0.845 38.238 39.000 0.138 0.000 1.008 289 F HN 0.371 nan 8.300 nan 0.000 0.480 290 F N 1.534 121.376 119.950 -0.180 0.000 2.095 290 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 290 F C 2.419 177.912 175.800 -0.512 0.000 1.104 290 F CA 1.995 59.692 58.000 -0.505 0.000 1.232 290 F CB -0.630 38.104 39.000 -0.443 0.000 0.987 290 F HN -0.153 nan 8.300 nan 0.000 0.475 291 R N -0.095 120.144 120.500 -0.436 0.000 2.081 291 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 291 R C 2.412 178.452 176.300 -0.433 0.000 1.131 291 R CA 1.828 57.655 56.100 -0.454 0.000 0.960 291 R CB -0.679 29.555 30.300 -0.110 0.000 0.856 291 R HN 0.493 nan 8.270 nan 0.000 0.436 292 Q N 0.575 120.179 119.800 -0.328 0.000 2.016 292 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 292 Q C 1.949 177.746 176.000 -0.339 0.000 0.978 292 Q CA 1.779 57.428 55.803 -0.258 0.000 0.833 292 Q CB 0.106 28.755 28.738 -0.148 0.000 0.895 292 Q HN 0.132 nan 8.270 nan 0.000 0.427 293 E N -0.024 119.859 120.200 -0.529 0.000 2.107 293 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 293 E C 1.920 178.368 176.600 -0.252 0.000 0.982 293 E CA 1.645 57.788 56.400 -0.428 0.000 0.809 293 E CB -0.168 29.093 29.700 -0.732 0.000 0.756 293 E HN 0.422 nan 8.360 nan 0.000 0.459 294 S N -0.351 115.066 115.700 -0.472 0.000 2.383 294 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 294 S C 1.909 176.279 174.600 -0.384 0.000 1.026 294 S CA 0.767 58.672 58.200 -0.492 0.000 0.981 294 S CB -0.301 62.162 63.200 -1.229 0.000 0.818 294 S HN 0.158 nan 8.310 nan 0.000 0.472 295 Q N 1.464 121.047 119.800 -0.362 0.000 2.123 295 Q HA 0.064 4.404 4.340 -0.000 0.000 0.199 295 Q C 2.151 178.066 176.000 -0.142 0.000 0.966 295 Q CA 1.335 57.010 55.803 -0.214 0.000 0.845 295 Q CB -0.438 28.197 28.738 -0.171 0.000 0.907 295 Q HN 0.753 nan 8.270 nan 0.000 0.439 296 K N 0.353 120.669 120.400 -0.141 0.000 2.026 296 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 296 K C 2.065 178.620 176.600 -0.074 0.000 1.048 296 K CA 0.877 57.110 56.287 -0.089 0.000 0.929 296 K CB -0.142 32.310 32.500 -0.080 0.000 0.713 296 K HN 0.079 nan 8.250 nan 0.000 0.439 297 L N 1.593 122.763 121.223 -0.088 0.000 2.046 297 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 297 L C 1.945 178.779 176.870 -0.061 0.000 1.077 297 L CA 1.540 56.341 54.840 -0.065 0.000 0.747 297 L CB -0.377 41.644 42.059 -0.062 0.000 0.896 297 L HN 0.239 nan 8.230 nan 0.000 0.432 298 L N -0.981 120.188 121.223 -0.090 0.000 2.191 298 L HA -0.164 4.175 4.340 -0.000 0.000 0.212 298 L C 2.228 179.083 176.870 -0.024 0.000 1.103 298 L CA 0.728 55.532 54.840 -0.060 0.000 0.769 298 L CB -0.481 41.531 42.059 -0.077 0.000 0.908 298 L HN 0.383 nan 8.230 nan 0.000 0.438 299 Q N -0.370 119.411 119.800 -0.032 0.000 2.392 299 Q HA 0.081 4.420 4.340 -0.000 0.000 0.203 299 Q C 0.997 176.991 176.000 -0.010 0.000 0.917 299 Q CA 0.204 55.997 55.803 -0.016 0.000 0.939 299 Q CB 0.427 29.152 28.738 -0.022 0.000 1.063 299 Q HN 0.526 nan 8.270 nan 0.000 0.516 300 S N 0.816 116.509 115.700 -0.013 0.000 2.693 300 S HA 0.150 4.620 4.470 -0.000 0.000 0.276 300 S C 0.650 175.252 174.600 0.003 0.000 1.192 300 S CA -0.422 57.775 58.200 -0.005 0.000 0.994 300 S CB 1.174 64.368 63.200 -0.010 0.000 1.012 300 S HN 0.111 nan 8.310 nan 0.000 0.550 301 D N -0.367 120.038 120.400 0.008 0.000 2.363 301 D HA 0.018 4.658 4.640 -0.000 0.000 0.226 301 D C 0.715 177.025 176.300 0.016 0.000 1.020 301 D CA 0.367 54.376 54.000 0.014 0.000 0.892 301 D CB -0.081 40.729 40.800 0.017 0.000 0.900 301 D HN 0.428 nan 8.370 nan 0.000 0.531 302 K N 0.266 120.672 120.400 0.011 0.000 2.358 302 K HA 0.066 4.386 4.320 -0.000 0.000 0.200 302 K C 1.612 178.216 176.600 0.007 0.000 1.030 302 K CA -0.183 56.111 56.287 0.011 0.000 1.097 302 K CB 0.731 33.235 32.500 0.007 0.000 0.862 302 K HN 0.210 nan 8.250 nan 0.000 0.534 303 K N 1.775 122.179 120.400 0.006 0.000 2.020 303 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 303 K C 2.107 178.719 176.600 0.020 0.000 1.050 303 K CA 1.697 57.988 56.287 0.008 0.000 0.929 303 K CB 0.067 32.575 32.500 0.014 0.000 0.714 303 K HN -0.134 nan 8.250 nan 0.000 0.443 304 R N 0.700 121.216 120.500 0.027 0.000 2.073 304 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 304 R C 2.060 178.378 176.300 0.029 0.000 1.134 304 R CA 2.453 58.573 56.100 0.033 0.000 0.952 304 R CB -1.055 29.267 30.300 0.036 0.000 0.850 304 R HN 0.268 nan 8.270 nan 0.000 0.433 305 T N 0.560 115.131 114.554 0.028 0.000 2.665 305 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 305 T C 1.786 176.493 174.700 0.012 0.000 1.035 305 T CA 1.779 63.895 62.100 0.028 0.000 1.151 305 T CB -0.619 68.267 68.868 0.031 0.000 0.862 305 T HN 0.459 nan 8.240 nan 0.000 0.438 306 A N 1.406 124.227 122.820 0.002 0.000 1.902 306 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 306 A C 2.197 179.773 177.584 -0.013 0.000 1.181 306 A CA 1.728 53.755 52.037 -0.018 0.000 0.623 306 A CB -0.564 18.420 19.000 -0.026 0.000 0.818 306 A HN 0.587 nan 8.150 nan 0.000 0.443 307 E N -0.255 119.952 120.200 0.010 0.000 2.077 307 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 307 E C 1.804 178.395 176.600 -0.015 0.000 0.989 307 E CA 1.194 57.608 56.400 0.024 0.000 0.800 307 E CB -0.260 29.469 29.700 0.049 0.000 0.746 307 E HN 0.633 nan 8.360 nan 0.000 0.452 308 L N 0.507 121.722 121.223 -0.014 0.000 2.313 308 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 308 L C 1.037 177.879 176.870 -0.046 0.000 1.119 308 L CA -0.246 54.577 54.840 -0.030 0.000 0.809 308 L CB -0.096 41.973 42.059 0.017 0.000 0.933 308 L HN -0.021 nan 8.230 nan 0.000 0.449 309 A N 2.162 124.956 122.820 -0.043 0.000 2.395 309 A HA 0.243 4.562 4.320 -0.000 0.000 0.286 309 A C 0.232 177.758 177.584 -0.097 0.000 1.193 309 A CA -0.128 51.879 52.037 -0.051 0.000 0.852 309 A CB -0.393 18.579 19.000 -0.047 0.000 1.118 309 A HN 0.500 nan 8.150 nan 0.000 0.524 310 N N 2.731 121.385 118.700 -0.078 0.000 2.622 310 N HA 0.133 4.873 4.740 -0.000 0.000 0.293 310 N C 0.100 175.594 175.510 -0.027 0.000 1.788 310 N CA 0.191 53.188 53.050 -0.088 0.000 0.860 310 N CB -0.121 38.306 38.487 -0.099 0.000 1.388 310 N HN 0.535 nan 8.380 nan 0.000 0.496 311 G N 0.074 108.858 108.800 -0.026 0.000 2.554 311 G HA2 0.518 4.478 3.960 -0.000 0.000 0.238 311 G HA3 0.518 4.478 3.960 -0.000 0.000 0.238 311 G C -0.498 174.397 174.900 -0.008 0.000 1.259 311 G CA 0.172 45.272 45.100 0.000 0.000 0.843 311 G HN 0.651 nan 8.290 nan 0.000 0.582 312 A N 1.089 123.917 122.820 0.012 0.000 2.574 312 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 312 A C -0.669 176.875 177.584 -0.068 0.000 1.062 312 A CA -0.693 51.338 52.037 -0.010 0.000 0.686 312 A CB 1.229 20.283 19.000 0.089 0.000 1.285 312 A HN 0.705 nan 8.150 nan 0.000 0.403 313 L N 2.726 123.855 121.223 -0.157 0.000 2.259 313 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 313 L C 0.964 177.606 176.870 -0.380 0.000 1.051 313 L CA -0.437 54.244 54.840 -0.266 0.000 0.824 313 L CB 0.884 42.781 42.059 -0.272 0.000 1.206 313 L HN 0.887 nan 8.230 nan 0.000 0.429 314 G N 3.345 111.690 108.800 -0.758 0.000 2.547 314 G HA2 0.661 4.621 3.960 -0.000 0.000 0.291 314 G HA3 0.661 4.621 3.960 -0.000 0.000 0.291 314 G C -0.864 173.296 174.900 -1.233 0.000 1.211 314 G CA -0.524 43.943 45.100 -1.055 0.000 0.950 314 G HN 0.519 nan 8.290 nan 0.000 0.504 315 M N 0.429 119.664 119.600 -0.608 0.000 2.371 315 M HA 0.579 5.058 4.480 -0.000 0.000 0.287 315 M C -1.465 174.920 176.300 0.141 0.000 1.149 315 M CA -0.839 54.352 55.300 -0.182 0.000 0.929 315 M CB 2.140 34.657 32.600 -0.138 0.000 1.683 315 M HN 0.619 nan 8.290 nan 0.000 0.470 316 I N -0.121 120.593 120.570 0.241 0.000 2.730 316 I HA 0.632 4.802 4.170 -0.000 0.000 0.298 316 I C -1.158 175.055 176.117 0.160 0.000 1.089 316 I CA -0.712 60.656 61.300 0.114 0.000 1.041 316 I CB 2.217 40.151 38.000 -0.110 0.000 1.235 316 I HN 0.789 nan 8.210 nan 0.000 0.423 317 E N 4.665 124.925 120.200 0.099 0.000 2.266 317 E HA 0.559 4.909 4.350 -0.000 0.000 0.277 317 E C -1.423 175.128 176.600 -0.082 0.000 1.018 317 E CA -0.705 55.660 56.400 -0.057 0.000 0.840 317 E CB 1.494 31.145 29.700 -0.081 0.000 1.082 317 E HN 0.590 nan 8.360 nan 0.000 0.395 318 L N 3.312 124.462 121.223 -0.122 0.000 2.334 318 L HA 0.417 4.757 4.340 -0.000 0.000 0.272 318 L C 0.525 177.342 176.870 -0.089 0.000 1.020 318 L CA -1.212 53.605 54.840 -0.038 0.000 0.812 318 L CB 1.329 43.443 42.059 0.091 0.000 1.264 318 L HN 0.564 nan 8.230 nan 0.000 0.439 319 N N 0.419 119.079 118.700 -0.066 0.000 2.327 319 N HA 0.031 4.771 4.740 -0.000 0.000 0.257 319 N C 0.110 175.501 175.510 -0.199 0.000 1.281 319 N CA -0.420 52.566 53.050 -0.106 0.000 0.942 319 N CB 0.654 39.102 38.487 -0.064 0.000 1.199 319 N HN 0.550 nan 8.380 nan 0.000 0.532 320 D N -0.148 120.123 120.400 -0.214 0.000 2.348 320 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 320 D C 0.434 176.481 176.300 -0.421 0.000 0.970 320 D CA 0.859 54.674 54.000 -0.309 0.000 0.889 320 D CB -0.124 40.565 40.800 -0.185 0.000 0.912 320 D HN 0.552 nan 8.370 nan 0.000 0.524 321 D N -1.294 118.955 120.400 -0.251 0.000 2.358 321 D HA -0.096 4.544 4.640 -0.000 0.000 0.224 321 D C -0.014 176.314 176.300 0.045 0.000 1.123 321 D CA -0.601 53.334 54.000 -0.108 0.000 0.833 321 D CB -0.641 40.162 40.800 0.005 0.000 0.946 321 D HN 0.076 nan 8.370 nan 0.000 0.505 322 Y N -0.756 119.614 120.300 0.116 0.000 4.668 322 Y HA -0.308 4.241 4.550 -0.001 0.000 0.234 322 Y C 0.880 176.873 175.900 0.155 0.000 1.056 322 Y CA 0.693 58.906 58.100 0.188 0.000 2.025 322 Y CB -2.884 35.718 38.460 0.236 0.000 1.613 322 Y HN 0.296 nan 8.280 nan 0.000 0.653 323 T N -2.219 112.432 114.554 0.161 0.000 2.824 323 T HA 0.535 4.885 4.350 -0.000 0.000 0.277 323 T C 0.175 174.921 174.700 0.077 0.000 0.975 323 T CA -0.904 61.266 62.100 0.117 0.000 0.966 323 T CB 1.713 70.625 68.868 0.073 0.000 1.054 323 T HN 0.274 nan 8.240 nan 0.000 0.533 324 L N 1.176 122.434 121.223 0.058 0.000 2.418 324 L HA 0.333 4.673 4.340 -0.000 0.000 0.274 324 L C 1.244 178.115 176.870 0.002 0.000 1.135 324 L CA 0.361 55.211 54.840 0.015 0.000 0.870 324 L CB 0.173 42.242 42.059 0.017 0.000 1.154 324 L HN 0.886 nan 8.230 nan 0.000 0.462 325 K N 3.844 124.233 120.400 -0.018 0.000 2.172 325 K HA 0.113 4.433 4.320 -0.000 0.000 0.203 325 K C -0.032 176.563 176.600 -0.008 0.000 1.040 325 K CA 0.353 56.630 56.287 -0.016 0.000 0.974 325 K CB 0.346 32.828 32.500 -0.031 0.000 0.857 325 K HN 0.656 nan 8.250 nan 0.000 0.464 326 K N 0.925 121.315 120.400 -0.016 0.000 2.553 326 K HA 0.201 4.521 4.320 -0.000 0.000 0.250 326 K C -1.535 175.052 176.600 -0.022 0.000 0.953 326 K CA -0.606 55.681 56.287 -0.001 0.000 0.800 326 K CB 2.244 34.760 32.500 0.026 0.000 1.243 326 K HN -0.147 nan 8.250 nan 0.000 0.435 327 V N 5.806 125.705 119.914 -0.024 0.000 2.508 327 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 327 V C 0.235 176.372 176.094 0.071 0.000 1.041 327 V CA 0.079 62.377 62.300 -0.003 0.000 1.016 327 V CB 0.692 32.549 31.823 0.057 0.000 0.984 327 V HN 0.784 nan 8.190 nan 0.000 0.478 328 M N 4.779 124.453 119.600 0.123 0.000 2.705 328 M HA 0.497 4.977 4.480 -0.000 0.000 0.311 328 M C 0.069 176.429 176.300 0.100 0.000 1.214 328 M CA -0.853 54.500 55.300 0.088 0.000 0.920 328 M CB 1.904 34.544 32.600 0.067 0.000 1.687 328 M HN 0.642 nan 8.290 nan 0.000 0.481 329 K N 0.659 121.071 120.400 0.020 0.000 2.319 329 K HA 0.342 4.662 4.320 -0.000 0.000 0.265 329 K C -2.737 173.867 176.600 0.007 0.000 1.000 329 K CA -1.280 54.994 56.287 -0.021 0.000 0.943 329 K CB -0.292 32.191 32.500 -0.029 0.000 0.950 329 K HN 0.155 nan 8.250 nan 0.000 0.485 330 P HA -0.031 nan 4.420 nan 0.000 0.267 330 P C 0.469 177.704 177.300 -0.108 0.000 1.200 330 P CA -0.127 62.968 63.100 -0.008 0.000 0.772 330 P CB 0.464 32.160 31.700 -0.008 0.000 0.855 331 L N 1.607 122.721 121.223 -0.180 0.000 2.109 331 L HA 0.091 4.430 4.340 -0.000 0.000 0.207 331 L C 1.311 178.025 176.870 -0.259 0.000 1.086 331 L CA 1.288 55.997 54.840 -0.218 0.000 0.760 331 L CB -0.186 41.650 42.059 -0.372 0.000 0.910 331 L HN 0.392 nan 8.230 nan 0.000 0.437 332 I N -1.603 118.786 120.570 -0.300 0.000 2.908 332 I HA 0.568 4.737 4.170 -0.000 0.000 0.300 332 I C -1.619 174.337 176.117 -0.269 0.000 1.385 332 I CA -0.651 60.438 61.300 -0.351 0.000 1.004 332 I CB 2.227 39.928 38.000 -0.498 0.000 1.309 332 I HN -0.151 nan 8.210 nan 0.000 0.449 333 A N 2.480 125.144 122.820 -0.260 0.000 2.479 333 A HA 0.745 5.065 4.320 -0.000 0.000 0.296 333 A C -0.496 177.042 177.584 -0.078 0.000 1.121 333 A CA -0.026 51.935 52.037 -0.126 0.000 0.743 333 A CB 1.677 20.648 19.000 -0.049 0.000 1.323 333 A HN 0.775 nan 8.150 nan 0.000 0.415 334 S N 0.446 116.096 115.700 -0.084 0.000 2.751 334 S HA 0.215 4.685 4.470 -0.000 0.000 0.247 334 S C -0.351 174.149 174.600 -0.165 0.000 1.103 334 S CA -0.571 57.576 58.200 -0.088 0.000 1.090 334 S CB -0.969 62.197 63.200 -0.057 0.000 0.928 334 S HN 0.621 nan 8.310 nan 0.000 0.502 335 N N 3.165 121.669 118.700 -0.327 0.000 2.292 335 N HA 0.215 4.955 4.740 -0.000 0.000 0.258 335 N C 1.223 176.476 175.510 -0.427 0.000 1.261 335 N CA 1.712 54.429 53.050 -0.555 0.000 0.845 335 N CB 0.271 37.906 38.487 -1.421 0.000 1.064 335 N HN 0.638 nan 8.380 nan 0.000 0.471 336 T N -2.334 112.070 114.554 -0.249 0.000 11.087 336 T HA -0.306 4.044 4.350 -0.000 0.000 0.385 336 T C 0.974 175.605 174.700 -0.114 0.000 1.679 336 T CA 1.358 63.367 62.100 -0.152 0.000 2.690 336 T CB -1.578 67.188 68.868 -0.170 0.000 2.619 336 T HN 0.162 nan 8.240 nan 0.000 0.900 337 V N 1.320 121.167 119.914 -0.111 0.000 2.273 337 V HA 0.380 4.500 4.120 -0.000 0.000 0.242 337 V C 1.586 177.664 176.094 -0.026 0.000 1.035 337 V CA 1.885 64.148 62.300 -0.061 0.000 1.013 337 V CB 0.145 31.939 31.823 -0.048 0.000 0.652 337 V HN 1.101 nan 8.190 nan 0.000 0.452 338 T N -2.369 112.168 114.554 -0.027 0.000 2.840 338 T HA 0.243 4.593 4.350 -0.000 0.000 0.317 338 T C -0.654 174.044 174.700 -0.004 0.000 1.401 338 T CA -0.432 61.670 62.100 0.003 0.000 1.028 338 T CB 1.778 70.668 68.868 0.036 0.000 1.317 338 T HN 0.128 nan 8.240 nan 0.000 0.495 339 D N 1.302 121.713 120.400 0.019 0.000 2.339 339 D HA 0.200 4.840 4.640 -0.000 0.000 0.217 339 D C 0.149 176.472 176.300 0.039 0.000 1.050 339 D CA 0.394 54.408 54.000 0.023 0.000 0.856 339 D CB 0.496 41.320 40.800 0.040 0.000 0.922 339 D HN 0.586 nan 8.370 nan 0.000 0.518 340 E N 0.892 121.122 120.200 0.050 0.000 2.460 340 E HA 0.242 4.591 4.350 -0.000 0.000 0.249 340 E C -0.892 175.750 176.600 0.070 0.000 0.962 340 E CA -0.404 56.036 56.400 0.067 0.000 0.787 340 E CB 0.584 30.338 29.700 0.090 0.000 1.341 340 E HN 0.119 nan 8.360 nan 0.000 0.407 341 I N 1.177 121.782 120.570 0.057 0.000 2.420 341 I HA 0.802 4.971 4.170 -0.000 0.000 0.282 341 I C -0.301 175.855 176.117 0.066 0.000 1.019 341 I CA -0.860 60.475 61.300 0.058 0.000 1.130 341 I CB 1.538 39.556 38.000 0.029 0.000 1.262 341 I HN 0.308 nan 8.210 nan 0.000 0.454 342 A N 5.252 128.123 122.820 0.086 0.000 2.282 342 A HA 0.796 5.116 4.320 -0.000 0.000 0.324 342 A C 0.521 178.179 177.584 0.123 0.000 1.119 342 A CA -0.718 51.383 52.037 0.105 0.000 0.880 342 A CB 0.738 19.808 19.000 0.117 0.000 1.294 342 A HN 0.742 nan 8.150 nan 0.000 0.493 343 R N -1.700 118.890 120.500 0.150 0.000 3.251 343 R HA -0.178 4.162 4.340 -0.000 0.000 0.249 343 R C 0.437 176.870 176.300 0.222 0.000 0.949 343 R CA 0.763 56.988 56.100 0.208 0.000 0.645 343 R CB -2.777 27.678 30.300 0.258 0.000 1.065 343 R HN 1.525 nan 8.270 nan 0.000 0.452 344 A N 1.285 124.198 122.820 0.155 0.000 2.587 344 A HA 0.204 4.524 4.320 -0.000 0.000 0.235 344 A C 0.676 178.313 177.584 0.087 0.000 1.044 344 A CA 0.620 52.712 52.037 0.091 0.000 0.754 344 A CB 0.186 19.212 19.000 0.042 0.000 0.968 344 A HN 0.527 nan 8.150 nan 0.000 0.509 345 N N 0.240 118.923 118.700 -0.028 0.000 2.371 345 N HA 0.559 5.299 4.740 -0.000 0.000 0.280 345 N C -1.913 173.510 175.510 -0.146 0.000 1.084 345 N CA -0.231 52.669 53.050 -0.250 0.000 0.892 345 N CB 2.063 40.416 38.487 -0.224 0.000 1.653 345 N HN 0.787 nan 8.380 nan 0.000 0.480 346 V N 3.972 123.799 119.914 -0.145 0.000 2.891 346 V HA 0.886 5.006 4.120 -0.000 0.000 0.304 346 V C -1.850 174.469 176.094 0.376 0.000 1.171 346 V CA -0.519 61.808 62.300 0.045 0.000 0.943 346 V CB 1.094 32.937 31.823 0.032 0.000 1.037 346 V HN 0.649 nan 8.190 nan 0.000 0.427 347 F N 2.988 123.158 119.950 0.367 0.000 2.693 347 F HA 0.663 5.190 4.527 -0.000 0.000 0.309 347 F C -1.107 174.738 175.800 0.076 0.000 1.129 347 F CA -1.182 57.000 58.000 0.303 0.000 0.948 347 F CB 1.610 40.739 39.000 0.215 0.000 1.315 347 F HN 0.465 nan 8.300 nan 0.000 0.447 348 K N 2.357 122.634 120.400 -0.206 0.000 2.172 348 K HA 0.685 5.004 4.320 -0.000 0.000 0.276 348 K C -1.375 175.219 176.600 -0.009 0.000 1.013 348 K CA -0.777 55.089 56.287 -0.703 0.000 0.913 348 K CB 1.324 32.957 32.500 -1.445 0.000 1.055 348 K HN 0.946 nan 8.250 nan 0.000 0.461 349 M N 4.951 124.607 119.600 0.094 0.000 2.206 349 M HA 0.229 4.709 4.480 -0.000 0.000 0.272 349 M C -1.231 175.165 176.300 0.160 0.000 1.012 349 M CA -0.265 55.168 55.300 0.222 0.000 0.986 349 M CB 1.173 34.036 32.600 0.439 0.000 1.740 349 M HN 0.726 nan 8.290 nan 0.000 0.472 350 N N 3.592 122.332 118.700 0.067 0.000 2.716 350 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 350 N C 0.610 176.137 175.510 0.028 0.000 1.033 350 N CA 1.854 54.934 53.050 0.050 0.000 0.727 350 N CB -1.329 37.201 38.487 0.071 0.000 0.950 350 N HN 1.255 nan 8.380 nan 0.000 0.541 351 G N -2.063 106.715 108.800 -0.037 0.000 2.175 351 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 351 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 351 G C -0.054 174.780 174.900 -0.110 0.000 0.982 351 G CA 0.700 45.763 45.100 -0.062 0.000 0.641 351 G HN 0.429 nan 8.290 nan 0.000 0.527 352 K N -0.900 119.406 120.400 -0.157 0.000 2.395 352 K HA 0.596 4.916 4.320 -0.000 0.000 0.247 352 K C -1.115 175.163 176.600 -0.537 0.000 0.973 352 K CA -0.865 55.242 56.287 -0.300 0.000 0.828 352 K CB 1.542 33.832 32.500 -0.351 0.000 1.272 352 K HN 0.115 nan 8.250 nan 0.000 0.439 353 W N 1.092 122.091 121.300 -0.502 0.000 2.433 353 W HA 0.351 5.011 4.660 0.000 0.000 0.315 353 W C -0.499 175.620 176.519 -0.667 0.000 1.087 353 W CA -0.327 56.778 57.345 -0.401 0.000 1.205 353 W CB 0.741 30.065 29.460 -0.227 0.000 1.288 353 W HN 0.358 nan 8.180 nan 0.000 0.504 354 Y N 3.754 123.955 120.300 -0.164 0.000 2.364 354 Y HA 0.548 5.098 4.550 -0.000 0.000 0.340 354 Y C -0.429 175.080 175.900 -0.653 0.000 0.975 354 Y CA -1.239 56.562 58.100 -0.498 0.000 1.089 354 Y CB 1.446 39.493 38.460 -0.688 0.000 1.192 354 Y HN 0.168 nan 8.280 nan 0.000 0.454 355 L N 4.737 125.615 121.223 -0.576 0.000 2.356 355 L HA 0.740 5.080 4.340 -0.000 0.000 0.277 355 L C -1.957 174.537 176.870 -0.627 0.000 0.996 355 L CA -0.602 53.907 54.840 -0.552 0.000 0.822 355 L CB 0.494 42.102 42.059 -0.753 0.000 1.256 355 L HN 0.418 nan 8.230 nan 0.000 0.413 356 F N 2.425 122.324 119.950 -0.084 0.000 2.577 356 F HA 0.839 5.366 4.527 -0.000 0.000 0.318 356 F C 0.302 176.097 175.800 -0.008 0.000 1.065 356 F CA -0.575 57.409 58.000 -0.026 0.000 0.929 356 F CB 2.525 41.487 39.000 -0.062 0.000 1.237 356 F HN 0.479 nan 8.300 nan 0.000 0.468 357 T N 0.510 115.211 114.554 0.245 0.000 2.885 357 T HA 0.363 4.713 4.350 -0.000 0.000 0.322 357 T C -2.013 172.778 174.700 0.151 0.000 1.387 357 T CA -0.752 61.444 62.100 0.161 0.000 1.041 357 T CB 1.298 70.224 68.868 0.098 0.000 1.287 357 T HN 0.490 nan 8.240 nan 0.000 0.491 358 D N 1.673 122.141 120.400 0.114 0.000 2.181 358 D HA 0.679 5.318 4.640 -0.000 0.000 0.248 358 D C -0.754 175.589 176.300 0.072 0.000 1.020 358 D CA -0.150 53.892 54.000 0.070 0.000 0.891 358 D CB 1.901 42.694 40.800 -0.011 0.000 1.187 358 D HN 0.407 nan 8.370 nan 0.000 0.443 359 S N 0.449 116.202 115.700 0.089 0.000 2.543 359 S HA 0.359 4.829 4.470 -0.000 0.000 0.273 359 S C -1.067 173.625 174.600 0.153 0.000 1.152 359 S CA -0.749 57.529 58.200 0.129 0.000 0.910 359 S CB 1.188 64.478 63.200 0.151 0.000 1.105 359 S HN 0.261 nan 8.310 nan 0.000 0.465 360 R N 1.757 122.351 120.500 0.156 0.000 2.254 360 R HA 0.342 4.682 4.340 -0.000 0.000 0.318 360 R C 1.607 177.998 176.300 0.151 0.000 1.031 360 R CA 0.124 56.317 56.100 0.156 0.000 0.905 360 R CB 0.811 31.230 30.300 0.198 0.000 1.050 360 R HN 0.850 nan 8.270 nan 0.000 0.456 361 G N 1.074 109.945 108.800 0.117 0.000 2.469 361 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 361 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 361 G C 1.344 176.310 174.900 0.110 0.000 1.136 361 G CA 1.201 46.386 45.100 0.142 0.000 0.759 361 G HN 0.670 nan 8.290 nan 0.000 0.562 362 S N 0.015 115.774 115.700 0.097 0.000 2.469 362 S HA 0.033 4.503 4.470 -0.000 0.000 0.238 362 S C 1.779 176.430 174.600 0.085 0.000 0.998 362 S CA 1.095 59.346 58.200 0.085 0.000 0.957 362 S CB -0.006 63.244 63.200 0.083 0.000 0.764 362 S HN 0.413 nan 8.310 nan 0.000 0.514 363 K N 0.019 120.476 120.400 0.096 0.000 2.358 363 K HA 0.370 4.689 4.320 -0.000 0.000 0.200 363 K C 0.152 176.797 176.600 0.075 0.000 1.030 363 K CA -0.041 56.298 56.287 0.087 0.000 1.097 363 K CB 0.209 32.767 32.500 0.098 0.000 0.862 363 K HN 0.463 nan 8.250 nan 0.000 0.534 364 M N 0.309 119.957 119.600 0.080 0.000 2.371 364 M HA 0.086 4.566 4.480 -0.000 0.000 0.301 364 M C 0.946 177.273 176.300 0.046 0.000 1.173 364 M CA 0.103 55.441 55.300 0.064 0.000 1.020 364 M CB 1.331 33.983 32.600 0.087 0.000 1.490 364 M HN -0.070 nan 8.290 nan 0.000 0.485 365 T N -1.989 112.579 114.554 0.025 0.000 3.252 365 T HA 0.415 4.765 4.350 -0.000 0.000 0.286 365 T C -0.106 174.599 174.700 0.008 0.000 1.013 365 T CA -0.394 61.713 62.100 0.012 0.000 0.914 365 T CB -0.180 68.683 68.868 -0.008 0.000 1.131 365 T HN 0.299 nan 8.240 nan 0.000 0.529 366 I N 2.610 123.193 120.570 0.022 0.000 2.321 366 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 366 I C -0.274 175.861 176.117 0.029 0.000 0.998 366 I CA -0.915 60.397 61.300 0.020 0.000 1.227 366 I CB 1.029 39.038 38.000 0.015 0.000 1.368 366 I HN 0.157 nan 8.210 nan 0.000 0.466 367 D N 5.244 125.660 120.400 0.026 0.000 2.531 367 D HA 0.249 4.889 4.640 -0.000 0.000 0.239 367 D C 1.270 177.588 176.300 0.030 0.000 1.144 367 D CA 1.284 55.300 54.000 0.028 0.000 0.869 367 D CB 0.916 41.733 40.800 0.027 0.000 1.160 367 D HN 0.929 nan 8.370 nan 0.000 0.484 368 G N 2.368 111.189 108.800 0.035 0.000 2.234 368 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 368 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 368 G C 0.480 175.415 174.900 0.059 0.000 0.997 368 G CA -0.316 44.806 45.100 0.038 0.000 0.623 368 G HN 0.531 nan 8.290 nan 0.000 0.514 369 I N 2.952 123.566 120.570 0.074 0.000 2.342 369 I HA 0.420 4.589 4.170 -0.000 0.000 0.291 369 I C 1.174 177.350 176.117 0.099 0.000 1.010 369 I CA 0.163 61.538 61.300 0.125 0.000 1.308 369 I CB 1.290 39.387 38.000 0.161 0.000 1.400 369 I HN 0.330 nan 8.210 nan 0.000 0.488 370 T N 0.798 115.405 114.554 0.088 0.000 2.937 370 T HA 0.204 4.554 4.350 -0.000 0.000 0.283 370 T C 1.146 175.880 174.700 0.056 0.000 1.012 370 T CA -0.345 61.792 62.100 0.061 0.000 0.997 370 T CB 1.598 70.493 68.868 0.046 0.000 1.136 370 T HN 0.611 nan 8.240 nan 0.000 0.551 371 S N 0.275 116.006 115.700 0.052 0.000 2.447 371 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 371 S C 1.506 176.140 174.600 0.056 0.000 1.006 371 S CA 0.863 59.096 58.200 0.057 0.000 0.957 371 S CB -0.850 62.382 63.200 0.053 0.000 0.773 371 S HN 0.728 nan 8.310 nan 0.000 0.507 372 N N 1.824 120.550 118.700 0.044 0.000 2.331 372 N HA 0.054 4.794 4.740 -0.000 0.000 0.180 372 N C -0.356 175.149 175.510 -0.009 0.000 1.019 372 N CA 0.742 53.819 53.050 0.045 0.000 0.881 372 N CB -0.111 38.399 38.487 0.039 0.000 0.972 372 N HN 0.442 nan 8.380 nan 0.000 0.435 373 D N 0.566 120.924 120.400 -0.070 0.000 2.351 373 D HA 0.178 4.818 4.640 -0.000 0.000 0.251 373 D C -0.120 175.944 176.300 -0.393 0.000 1.137 373 D CA 0.442 54.273 54.000 -0.281 0.000 0.879 373 D CB 1.260 41.897 40.800 -0.271 0.000 1.181 373 D HN 0.105 nan 8.370 nan 0.000 0.448 374 I N 2.405 122.638 120.570 -0.561 0.000 2.569 374 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 374 I C -1.069 174.693 176.117 -0.590 0.000 1.088 374 I CA -0.830 60.220 61.300 -0.417 0.000 1.047 374 I CB 1.452 39.371 38.000 -0.135 0.000 1.237 374 I HN 0.190 nan 8.210 nan 0.000 0.421 375 Y N 4.946 125.205 120.300 -0.068 0.000 2.524 375 Y HA 0.584 5.134 4.550 -0.000 0.000 0.344 375 Y C -0.097 175.748 175.900 -0.091 0.000 1.012 375 Y CA -0.954 57.095 58.100 -0.085 0.000 1.068 375 Y CB 2.093 40.529 38.460 -0.040 0.000 1.249 375 Y HN 0.416 nan 8.280 nan 0.000 0.468 376 M N 3.987 123.634 119.600 0.079 0.000 2.149 376 M HA 0.554 5.034 4.480 -0.000 0.000 0.342 376 M C -1.881 174.491 176.300 0.120 0.000 1.068 376 M CA -0.271 55.082 55.300 0.088 0.000 0.991 376 M CB 0.498 33.111 32.600 0.022 0.000 1.596 376 M HN 0.613 nan 8.290 nan 0.000 0.439 377 L N 3.735 125.039 121.223 0.134 0.000 2.352 377 L HA 0.966 5.306 4.340 -0.000 0.000 0.269 377 L C 0.296 177.199 176.870 0.056 0.000 1.034 377 L CA -0.895 53.968 54.840 0.038 0.000 0.806 377 L CB 1.860 43.972 42.059 0.089 0.000 1.244 377 L HN 0.845 nan 8.230 nan 0.000 0.447 378 G N 0.336 108.905 108.800 -0.385 0.000 2.733 378 G HA2 0.662 4.621 3.960 -0.000 0.000 0.297 378 G HA3 0.662 4.621 3.960 -0.000 0.000 0.297 378 G C -2.120 172.160 174.900 -1.034 0.000 1.422 378 G CA -0.260 44.542 45.100 -0.498 0.000 0.942 378 G HN 0.345 nan 8.290 nan 0.000 0.510 379 Y N -0.769 119.346 120.300 -0.308 0.000 2.597 379 Y HA 0.729 5.278 4.550 -0.000 0.000 0.340 379 Y C -0.429 175.450 175.900 -0.035 0.000 1.097 379 Y CA -1.059 56.971 58.100 -0.116 0.000 1.037 379 Y CB 2.658 41.061 38.460 -0.096 0.000 1.305 379 Y HN 0.568 nan 8.280 nan 0.000 0.463 380 V N 1.204 121.224 119.914 0.177 0.000 2.841 380 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 380 V C -1.182 174.771 176.094 -0.236 0.000 1.090 380 V CA -0.223 62.023 62.300 -0.091 0.000 0.930 380 V CB 2.069 33.788 31.823 -0.174 0.000 1.014 380 V HN 0.809 nan 8.190 nan 0.000 0.425 381 S N 3.823 119.233 115.700 -0.483 0.000 2.588 381 S HA 0.520 4.990 4.470 -0.000 0.000 0.275 381 S C 0.209 174.630 174.600 -0.299 0.000 1.130 381 S CA -0.689 57.152 58.200 -0.598 0.000 0.855 381 S CB 1.910 64.308 63.200 -1.336 0.000 1.116 381 S HN 0.818 nan 8.310 nan 0.000 0.472 382 N N 1.045 119.615 118.700 -0.216 0.000 2.463 382 N HA 0.174 4.913 4.740 -0.000 0.000 0.181 382 N C -0.342 175.193 175.510 0.041 0.000 1.078 382 N CA 0.408 53.421 53.050 -0.063 0.000 0.902 382 N CB 0.163 38.606 38.487 -0.074 0.000 0.970 382 N HN 0.391 nan 8.380 nan 0.000 0.451 383 S N -0.151 115.441 115.700 -0.181 0.000 2.569 383 S HA 0.263 4.733 4.470 -0.000 0.000 0.280 383 S C 0.835 174.857 174.600 -0.963 0.000 1.111 383 S CA -0.707 57.247 58.200 -0.410 0.000 0.887 383 S CB 2.422 65.427 63.200 -0.326 0.000 1.095 383 S HN -0.006 nan 8.310 nan 0.000 0.476 384 L N 2.632 122.921 121.223 -1.556 0.000 2.042 384 L HA -0.084 4.255 4.340 -0.000 0.000 0.210 384 L C 2.119 178.601 176.870 -0.647 0.000 1.076 384 L CA 2.588 56.501 54.840 -1.546 0.000 0.749 384 L CB -1.124 39.925 42.059 -1.684 0.000 0.893 384 L HN 0.936 nan 8.230 nan 0.000 0.432 385 T N -2.696 111.537 114.554 -0.536 0.000 3.169 385 T HA 0.559 4.908 4.350 -0.000 0.000 0.250 385 T C 0.874 175.452 174.700 -0.203 0.000 1.111 385 T CA 0.166 62.078 62.100 -0.314 0.000 1.010 385 T CB -0.725 67.959 68.868 -0.306 0.000 0.984 385 T HN 0.889 nan 8.240 nan 0.000 0.537 386 G N 2.112 110.709 108.800 -0.339 0.000 2.549 386 G HA2 0.092 4.052 3.960 -0.000 0.000 0.404 386 G HA3 0.092 4.052 3.960 -0.000 0.000 0.404 386 G C -2.992 171.721 174.900 -0.312 0.000 1.292 386 G CA -0.693 44.173 45.100 -0.390 0.000 0.935 386 G HN 0.433 nan 8.290 nan 0.000 0.512 387 P HA 0.567 nan 4.420 nan 0.000 0.281 387 P C -1.276 175.860 177.300 -0.273 0.000 1.249 387 P CA -0.264 62.734 63.100 -0.169 0.000 0.810 387 P CB 0.579 32.225 31.700 -0.090 0.000 1.008 388 Y N 0.600 120.828 120.300 -0.121 0.000 2.330 388 Y HA 0.359 4.909 4.550 -0.000 0.000 0.336 388 Y C 1.086 176.971 175.900 -0.026 0.000 1.036 388 Y CA -0.043 58.002 58.100 -0.092 0.000 1.125 388 Y CB 1.719 40.099 38.460 -0.134 0.000 1.194 388 Y HN 0.110 nan 8.280 nan 0.000 0.469 389 K N 4.577 125.065 120.400 0.146 0.000 2.221 389 K HA 0.503 4.823 4.320 -0.000 0.000 0.243 389 K C -2.881 173.856 176.600 0.228 0.000 0.968 389 K CA -2.227 54.150 56.287 0.151 0.000 0.846 389 K CB 1.429 33.958 32.500 0.048 0.000 1.141 389 K HN 0.272 nan 8.250 nan 0.000 0.434 390 P HA 0.097 nan 4.420 nan 0.000 0.271 390 P C -0.561 176.675 177.300 -0.106 0.000 1.216 390 P CA -0.163 62.937 63.100 0.000 0.000 0.776 390 P CB 0.451 32.157 31.700 0.011 0.000 0.881 391 L N 3.510 124.589 121.223 -0.240 0.000 2.417 391 L HA 0.152 4.492 4.340 -0.000 0.000 0.268 391 L C 0.932 177.721 176.870 -0.135 0.000 1.158 391 L CA -0.148 54.620 54.840 -0.120 0.000 0.819 391 L CB -0.189 41.814 42.059 -0.092 0.000 1.112 391 L HN 0.525 nan 8.230 nan 0.000 0.458 392 N N 2.910 121.574 118.700 -0.059 0.000 2.735 392 N HA -0.236 4.504 4.740 -0.000 0.000 0.248 392 N C 0.530 175.966 175.510 -0.123 0.000 1.083 392 N CA 1.279 54.281 53.050 -0.081 0.000 0.703 392 N CB -0.832 37.538 38.487 -0.194 0.000 1.005 392 N HN 0.815 nan 8.380 nan 0.000 0.550 393 K N -4.407 115.948 120.400 -0.075 0.000 3.658 393 K HA -0.312 4.007 4.320 -0.000 0.000 0.372 393 K C 1.258 177.815 176.600 -0.072 0.000 0.598 393 K CA 2.384 58.637 56.287 -0.057 0.000 1.635 393 K CB -1.767 30.709 32.500 -0.041 0.000 1.178 393 K HN 0.587 nan 8.250 nan 0.000 0.470 394 T N -3.856 110.616 114.554 -0.138 0.000 2.971 394 T HA 0.416 4.766 4.350 -0.000 0.000 0.252 394 T C 1.353 175.951 174.700 -0.171 0.000 1.022 394 T CA 1.138 63.154 62.100 -0.140 0.000 0.980 394 T CB 1.346 70.097 68.868 -0.194 0.000 1.044 394 T HN 0.788 nan 8.240 nan 0.000 0.501 395 G N 1.170 109.800 108.800 -0.285 0.000 2.232 395 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.226 395 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.226 395 G C -0.140 174.527 174.900 -0.389 0.000 0.996 395 G CA -0.120 44.685 45.100 -0.491 0.000 0.626 395 G HN 0.746 nan 8.290 nan 0.000 0.509 396 L N 1.727 122.746 121.223 -0.339 0.000 2.455 396 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 396 L C 1.214 177.948 176.870 -0.228 0.000 1.174 396 L CA 0.810 55.467 54.840 -0.306 0.000 0.869 396 L CB 1.498 43.319 42.059 -0.395 0.000 1.130 396 L HN 0.142 nan 8.230 nan 0.000 0.474 397 V N 4.563 124.447 119.914 -0.050 0.000 3.161 397 V HA 0.277 4.396 4.120 -0.000 0.000 0.221 397 V C 0.283 176.461 176.094 0.141 0.000 1.296 397 V CA -0.010 62.341 62.300 0.086 0.000 1.306 397 V CB 0.184 32.095 31.823 0.146 0.000 1.171 397 V HN 0.574 nan 8.190 nan 0.000 0.513 398 L N 1.320 122.599 121.223 0.092 0.000 2.362 398 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 398 L C -0.681 176.233 176.870 0.074 0.000 1.002 398 L CA -0.389 54.485 54.840 0.057 0.000 0.818 398 L CB 2.093 44.121 42.059 -0.053 0.000 1.298 398 L HN 0.046 nan 8.230 nan 0.000 0.420 399 K N 4.255 124.673 120.400 0.029 0.000 2.397 399 K HA 0.572 4.892 4.320 -0.000 0.000 0.253 399 K C -1.814 174.690 176.600 -0.161 0.000 0.932 399 K CA -0.526 55.740 56.287 -0.035 0.000 0.795 399 K CB 2.313 34.872 32.500 0.098 0.000 1.159 399 K HN 0.483 nan 8.250 nan 0.000 0.424 400 M N 4.763 124.211 119.600 -0.252 0.000 2.165 400 M HA 0.218 4.697 4.480 -0.000 0.000 0.283 400 M C -1.370 174.814 176.300 -0.193 0.000 0.978 400 M CA -0.310 54.862 55.300 -0.214 0.000 0.948 400 M CB 1.296 33.748 32.600 -0.246 0.000 1.599 400 M HN 0.674 nan 8.290 nan 0.000 0.450 401 D N 4.219 124.552 120.400 -0.112 0.000 2.599 401 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 401 D C -0.140 176.174 176.300 0.022 0.000 1.313 401 D CA -0.126 53.841 54.000 -0.056 0.000 0.815 401 D CB -0.321 40.445 40.800 -0.057 0.000 1.077 401 D HN 0.518 nan 8.370 nan 0.000 0.492 402 L N 0.579 121.831 121.223 0.048 0.000 2.461 402 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 402 L C 1.049 178.052 176.870 0.221 0.000 1.197 402 L CA -0.022 54.894 54.840 0.126 0.000 0.836 402 L CB 0.431 42.581 42.059 0.151 0.000 1.105 402 L HN 0.121 nan 8.230 nan 0.000 0.477 403 D N 3.038 123.540 120.400 0.169 0.000 2.525 403 D HA -0.038 4.602 4.640 -0.000 0.000 0.235 403 D C -1.592 174.807 176.300 0.165 0.000 1.137 403 D CA -0.949 53.141 54.000 0.150 0.000 0.868 403 D CB 1.520 42.387 40.800 0.112 0.000 1.180 403 D HN 0.287 nan 8.370 nan 0.000 0.465 404 P HA -0.136 nan 4.420 nan 0.000 0.218 404 P C 0.680 177.854 177.300 -0.211 0.000 1.146 404 P CA 0.950 63.844 63.100 -0.342 0.000 0.813 404 P CB 0.255 31.841 31.700 -0.191 0.000 0.778 405 N N -1.110 117.654 118.700 0.107 0.000 2.457 405 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 405 N C 0.412 176.106 175.510 0.307 0.000 1.050 405 N CA 0.640 53.853 53.050 0.271 0.000 0.906 405 N CB -0.810 37.815 38.487 0.231 0.000 0.968 405 N HN 0.166 nan 8.380 nan 0.000 0.445 406 D N 0.733 121.256 120.400 0.204 0.000 2.434 406 D HA -0.061 4.578 4.640 -0.000 0.000 0.252 406 D C 1.369 177.795 176.300 0.211 0.000 1.185 406 D CA 0.037 54.154 54.000 0.195 0.000 0.886 406 D CB 1.410 42.328 40.800 0.197 0.000 1.148 406 D HN -0.160 nan 8.370 nan 0.000 0.483 407 V N 4.051 124.041 119.914 0.128 0.000 2.380 407 V HA -0.262 3.857 4.120 -0.000 0.000 0.251 407 V C 2.077 178.246 176.094 0.124 0.000 1.063 407 V CA 2.977 65.324 62.300 0.078 0.000 1.055 407 V CB -0.506 31.269 31.823 -0.080 0.000 0.657 407 V HN 0.836 nan 8.190 nan 0.000 0.455 408 T N -2.771 111.869 114.554 0.144 0.000 3.148 408 T HA 0.058 4.408 4.350 -0.000 0.000 0.253 408 T C 0.584 175.419 174.700 0.225 0.000 1.134 408 T CA -0.244 61.961 62.100 0.175 0.000 1.051 408 T CB -0.872 68.134 68.868 0.230 0.000 0.959 408 T HN 0.420 nan 8.240 nan 0.000 0.525 409 F N 4.507 124.495 119.950 0.065 0.000 2.604 409 F HA 0.229 4.755 4.527 -0.001 0.000 0.393 409 F C 0.650 176.448 175.800 -0.003 0.000 1.043 409 F CA 0.294 58.315 58.000 0.035 0.000 1.227 409 F CB 0.286 39.268 39.000 -0.029 0.000 1.016 409 F HN 0.295 nan 8.300 nan 0.000 0.556 410 T N 3.736 118.035 114.554 -0.425 0.000 2.930 410 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 410 T C -1.416 172.919 174.700 -0.608 0.000 1.052 410 T CA -0.759 61.101 62.100 -0.401 0.000 1.017 410 T CB 2.051 70.845 68.868 -0.122 0.000 1.137 410 T HN 0.666 nan 8.240 nan 0.000 0.511 411 Y N -0.335 119.440 120.300 -0.874 0.000 2.609 411 Y HA 0.508 5.058 4.550 -0.001 0.000 0.336 411 Y C 0.500 176.058 175.900 -0.568 0.000 1.129 411 Y CA -0.222 57.467 58.100 -0.685 0.000 1.040 411 Y CB 2.002 40.068 38.460 -0.657 0.000 1.310 411 Y HN 1.045 nan 8.280 nan 0.000 0.460 412 S N 2.368 117.792 115.700 -0.460 0.000 3.749 412 S HA -0.230 4.240 4.470 -0.000 0.000 0.348 412 S C -0.873 173.696 174.600 -0.051 0.000 1.045 412 S CA 0.777 58.935 58.200 -0.069 0.000 1.051 412 S CB -1.907 61.498 63.200 0.340 0.000 0.898 412 S HN 0.802 nan 8.310 nan 0.000 0.472 413 H N -0.036 119.013 119.070 -0.036 0.000 2.972 413 H HA 0.477 5.033 4.556 -0.000 0.000 0.343 413 H C -0.192 175.209 175.328 0.121 0.000 1.054 413 H CA 1.057 57.119 56.048 0.024 0.000 1.412 413 H CB 0.236 29.988 29.762 -0.018 0.000 1.385 413 H HN 0.354 nan 8.280 nan 0.000 0.600 414 F N 0.898 120.846 119.950 -0.003 0.000 2.605 414 F HA 0.517 5.043 4.527 -0.001 0.000 0.320 414 F C -1.120 174.613 175.800 -0.112 0.000 1.159 414 F CA -0.942 57.044 58.000 -0.023 0.000 0.999 414 F CB 1.210 40.236 39.000 0.042 0.000 1.258 414 F HN 0.678 nan 8.300 nan 0.000 0.464 415 A N 5.527 127.955 122.820 -0.652 0.000 2.302 415 A HA 0.627 4.946 4.320 -0.000 0.000 0.295 415 A C -1.189 176.078 177.584 -0.528 0.000 1.235 415 A CA -0.489 51.228 52.037 -0.533 0.000 0.876 415 A CB 0.246 18.885 19.000 -0.601 0.000 1.133 415 A HN 0.555 nan 8.150 nan 0.000 0.533 416 V N 6.272 126.023 119.914 -0.271 0.000 2.385 416 V HA 0.267 4.386 4.120 -0.000 0.000 0.269 416 V C -2.093 173.802 176.094 -0.332 0.000 1.043 416 V CA -1.489 60.716 62.300 -0.159 0.000 0.906 416 V CB 0.957 32.787 31.823 0.011 0.000 0.995 416 V HN 0.758 nan 8.190 nan 0.000 0.467 417 P HA 0.216 nan 4.420 nan 0.000 0.272 417 P C -0.712 176.439 177.300 -0.248 0.000 1.223 417 P CA -0.249 62.499 63.100 -0.587 0.000 0.784 417 P CB 0.578 31.813 31.700 -0.775 0.000 0.923 418 Q N 0.304 119.996 119.800 -0.180 0.000 2.351 418 Q HA 0.478 4.818 4.340 -0.000 0.000 0.273 418 Q C 1.064 177.037 176.000 -0.045 0.000 1.077 418 Q CA -0.871 54.881 55.803 -0.085 0.000 0.843 418 Q CB 1.808 30.503 28.738 -0.072 0.000 1.367 418 Q HN 0.417 nan 8.270 nan 0.000 0.449 419 A N 1.731 124.545 122.820 -0.010 0.000 1.940 419 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 419 A C 0.679 178.268 177.584 0.008 0.000 1.176 419 A CA 1.901 53.945 52.037 0.012 0.000 0.631 419 A CB -0.017 19.000 19.000 0.028 0.000 0.814 419 A HN 0.636 nan 8.150 nan 0.000 0.446 420 K N -3.859 116.542 120.400 0.002 0.000 2.548 420 K HA 0.549 4.869 4.320 -0.000 0.000 0.282 420 K C -0.018 176.581 176.600 -0.002 0.000 1.006 420 K CA -0.353 55.937 56.287 0.004 0.000 0.892 420 K CB 0.854 33.360 32.500 0.010 0.000 1.499 420 K HN 1.456 nan 8.250 nan 0.000 0.433 421 G N 0.841 109.643 108.800 0.003 0.000 2.685 421 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.387 421 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.387 421 G C -0.707 174.192 174.900 -0.001 0.000 1.324 421 G CA -0.186 44.914 45.100 0.000 0.000 0.878 421 G HN 0.615 nan 8.290 nan 0.000 0.527 422 N N 1.110 119.807 118.700 -0.004 0.000 2.230 422 N HA 0.144 4.884 4.740 -0.000 0.000 0.202 422 N C -0.026 175.470 175.510 -0.023 0.000 1.119 422 N CA 0.059 53.104 53.050 -0.007 0.000 0.851 422 N CB 0.133 38.619 38.487 -0.001 0.000 0.990 422 N HN 0.460 nan 8.380 nan 0.000 0.497 423 N N 0.439 119.121 118.700 -0.030 0.000 2.361 423 N HA 0.316 5.056 4.740 -0.000 0.000 0.302 423 N C -0.186 175.278 175.510 -0.076 0.000 1.074 423 N CA -0.448 52.574 53.050 -0.045 0.000 0.850 423 N CB 2.784 41.252 38.487 -0.032 0.000 1.228 423 N HN -0.151 nan 8.380 nan 0.000 0.491 424 V N -1.277 118.573 119.914 -0.107 0.000 3.096 424 V HA 0.686 4.806 4.120 -0.000 0.000 0.319 424 V C -0.145 175.845 176.094 -0.173 0.000 1.103 424 V CA -0.734 61.467 62.300 -0.166 0.000 1.016 424 V CB 1.659 33.349 31.823 -0.223 0.000 1.090 424 V HN 0.239 nan 8.190 nan 0.000 0.449 425 V N 3.488 123.286 119.914 -0.192 0.000 2.398 425 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 425 V C -0.174 175.758 176.094 -0.270 0.000 1.026 425 V CA -0.462 61.721 62.300 -0.195 0.000 0.868 425 V CB 1.281 33.031 31.823 -0.123 0.000 0.982 425 V HN 0.683 nan 8.190 nan 0.000 0.443 426 I N 5.058 125.354 120.570 -0.457 0.000 2.301 426 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 426 I C 0.818 176.723 176.117 -0.353 0.000 1.046 426 I CA 0.155 61.138 61.300 -0.529 0.000 1.282 426 I CB 1.124 38.483 38.000 -1.069 0.000 1.409 426 I HN 0.728 nan 8.210 nan 0.000 0.484 427 T N 2.965 117.443 114.554 -0.126 0.000 2.934 427 T HA 0.811 5.161 4.350 -0.000 0.000 0.283 427 T C 0.090 174.765 174.700 -0.042 0.000 1.005 427 T CA -0.578 61.478 62.100 -0.074 0.000 1.041 427 T CB 1.940 70.771 68.868 -0.060 0.000 1.042 427 T HN 0.682 nan 8.240 nan 0.000 0.505 428 S N 0.523 116.178 115.700 -0.075 0.000 2.611 428 S HA 0.534 5.004 4.470 -0.000 0.000 0.268 428 S C -1.253 173.339 174.600 -0.014 0.000 1.156 428 S CA -1.269 56.841 58.200 -0.149 0.000 0.817 428 S CB 0.458 63.369 63.200 -0.483 0.000 1.122 428 S HN 1.184 nan 8.310 nan 0.000 0.466 429 Y N 0.612 120.894 120.300 -0.030 0.000 2.335 429 Y HA 0.816 5.366 4.550 -0.000 0.000 0.323 429 Y C -0.224 175.691 175.900 0.024 0.000 1.224 429 Y CA -1.185 56.945 58.100 0.050 0.000 1.241 429 Y CB 0.967 39.522 38.460 0.158 0.000 1.235 429 Y HN 0.946 nan 8.280 nan 0.000 0.492 430 M N 3.957 123.662 119.600 0.174 0.000 2.465 430 M HA 0.577 5.057 4.480 -0.000 0.000 0.316 430 M C -1.318 175.105 176.300 0.204 0.000 1.121 430 M CA -0.100 55.243 55.300 0.073 0.000 0.934 430 M CB 1.748 34.322 32.600 -0.044 0.000 1.692 430 M HN 1.021 nan 8.290 nan 0.000 0.444 431 T N 2.082 116.762 114.554 0.209 0.000 0.571 431 T HA -0.128 4.222 4.350 -0.000 0.000 0.771 431 T C -0.765 173.996 174.700 0.102 0.000 0.992 431 T CA 0.059 62.259 62.100 0.167 0.000 4.060 431 T CB -1.250 67.707 68.868 0.149 0.000 2.294 431 T HN 1.012 nan 8.240 nan 0.000 0.396 432 N N 1.870 120.410 118.700 -0.267 0.000 2.454 432 N HA 0.189 4.929 4.740 -0.000 0.000 0.254 432 N C 0.673 175.947 175.510 -0.392 0.000 1.228 432 N CA -0.221 52.462 53.050 -0.612 0.000 0.900 432 N CB 0.427 37.874 38.487 -1.734 0.000 1.089 432 N HN 0.402 nan 8.380 nan 0.000 0.449 433 R N 1.425 121.718 120.500 -0.344 0.000 2.537 433 R HA 0.034 4.373 4.340 -0.000 0.000 0.281 433 R C 1.215 177.462 176.300 -0.089 0.000 0.988 433 R CA 0.785 56.699 56.100 -0.310 0.000 1.077 433 R CB 0.008 29.952 30.300 -0.593 0.000 0.932 433 R HN 0.917 nan 8.270 nan 0.000 0.409 434 G N 2.217 110.992 108.800 -0.041 0.000 2.166 434 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.260 434 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.260 434 G C 0.334 175.270 174.900 0.059 0.000 0.986 434 G CA 0.117 45.220 45.100 0.005 0.000 0.683 434 G HN 0.558 nan 8.290 nan 0.000 0.527 435 F N -0.627 119.161 119.950 -0.270 0.000 2.219 435 F HA 0.365 4.892 4.527 -0.000 0.000 0.294 435 F C 1.180 176.599 175.800 -0.635 0.000 1.086 435 F CA 0.198 57.892 58.000 -0.510 0.000 1.330 435 F CB -0.042 38.560 39.000 -0.664 0.000 1.047 435 F HN 0.205 nan 8.300 nan 0.000 0.495 436 Y N -1.496 118.875 120.300 0.119 0.000 2.425 436 Y HA 0.548 5.098 4.550 -0.000 0.000 0.344 436 Y C 0.909 176.821 175.900 0.021 0.000 0.969 436 Y CA -1.240 56.890 58.100 0.050 0.000 1.052 436 Y CB 1.304 39.798 38.460 0.056 0.000 1.215 436 Y HN -0.086 nan 8.280 nan 0.000 0.451 437 A N 1.184 124.096 122.820 0.153 0.000 1.908 437 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 437 A C 1.338 178.967 177.584 0.076 0.000 1.181 437 A CA 2.353 54.438 52.037 0.081 0.000 0.627 437 A CB -0.263 18.769 19.000 0.053 0.000 0.818 437 A HN 0.804 nan 8.150 nan 0.000 0.445 438 D N -1.291 119.162 120.400 0.089 0.000 2.367 438 D HA 0.116 4.756 4.640 -0.000 0.000 0.207 438 D C -0.217 176.107 176.300 0.040 0.000 1.034 438 D CA 0.466 54.493 54.000 0.046 0.000 0.861 438 D CB 0.378 41.191 40.800 0.023 0.000 0.943 438 D HN 0.160 nan 8.370 nan 0.000 0.515 439 K N 0.884 121.333 120.400 0.083 0.000 2.572 439 K HA 0.405 4.725 4.320 -0.000 0.000 0.244 439 K C -0.271 176.394 176.600 0.109 0.000 0.965 439 K CA -0.681 55.645 56.287 0.065 0.000 0.943 439 K CB 1.724 34.231 32.500 0.011 0.000 1.154 439 K HN -0.004 nan 8.250 nan 0.000 0.447 440 Q N 0.406 120.236 119.800 0.050 0.000 2.256 440 Q HA 0.427 4.766 4.340 -0.000 0.000 0.232 440 Q C 0.168 176.190 176.000 0.038 0.000 0.965 440 Q CA -0.156 55.669 55.803 0.037 0.000 0.908 440 Q CB 0.956 29.692 28.738 -0.003 0.000 1.209 440 Q HN 0.600 nan 8.270 nan 0.000 0.489 441 S N 0.558 116.282 115.700 0.041 0.000 2.546 441 S HA 0.234 4.704 4.470 -0.000 0.000 0.290 441 S C -0.014 174.593 174.600 0.012 0.000 1.290 441 S CA 0.071 58.322 58.200 0.086 0.000 1.069 441 S CB 0.166 63.397 63.200 0.051 0.000 0.846 441 S HN 0.566 nan 8.310 nan 0.000 0.495 442 T N 1.744 116.319 114.554 0.034 0.000 2.787 442 T HA 0.565 4.915 4.350 -0.000 0.000 0.297 442 T C -1.286 173.403 174.700 -0.018 0.000 1.221 442 T CA -0.806 61.214 62.100 -0.134 0.000 1.006 442 T CB 0.166 68.951 68.868 -0.139 0.000 1.328 442 T HN 0.222 nan 8.240 nan 0.000 0.509 443 F N 2.472 122.317 119.950 -0.175 0.000 2.571 443 F HA 0.504 5.031 4.527 -0.001 0.000 0.384 443 F C 1.295 177.004 175.800 -0.152 0.000 1.058 443 F CA -1.127 56.757 58.000 -0.193 0.000 1.200 443 F CB -0.665 38.155 39.000 -0.299 0.000 1.077 443 F HN 0.663 nan 8.300 nan 0.000 0.558 444 A N 6.323 129.162 122.820 0.032 0.000 2.406 444 A HA 0.443 4.763 4.320 -0.000 0.000 0.243 444 A C -2.311 175.175 177.584 -0.162 0.000 1.082 444 A CA -1.419 50.515 52.037 -0.171 0.000 0.786 444 A CB -0.470 18.374 19.000 -0.261 0.000 1.029 444 A HN 0.476 nan 8.150 nan 0.000 0.495 445 P HA 0.097 nan 4.420 nan 0.000 0.263 445 P C -0.264 177.075 177.300 0.065 0.000 1.195 445 P CA 0.391 63.434 63.100 -0.095 0.000 0.762 445 P CB 0.476 32.129 31.700 -0.079 0.000 0.799 446 S N 2.918 118.685 115.700 0.110 0.000 2.600 446 S HA 0.598 5.068 4.470 -0.000 0.000 0.265 446 S C 0.118 174.911 174.600 0.322 0.000 1.325 446 S CA -0.043 58.230 58.200 0.121 0.000 1.002 446 S CB -0.151 63.051 63.200 0.003 0.000 0.921 446 S HN 0.484 nan 8.310 nan 0.000 0.554 447 F N -1.469 118.546 119.950 0.109 0.000 2.754 447 F HA 0.716 5.243 4.527 -0.000 0.000 0.320 447 F C -1.638 174.182 175.800 0.035 0.000 1.156 447 F CA -1.513 56.540 58.000 0.089 0.000 0.950 447 F CB 0.795 39.865 39.000 0.117 0.000 1.388 447 F HN 0.247 nan 8.300 nan 0.000 0.485 448 L N 2.293 123.623 121.223 0.179 0.000 2.309 448 L HA 0.608 4.948 4.340 -0.000 0.000 0.282 448 L C -1.201 175.711 176.870 0.071 0.000 1.036 448 L CA -1.048 53.813 54.840 0.035 0.000 0.806 448 L CB 1.802 43.888 42.059 0.044 0.000 1.220 448 L HN 0.628 nan 8.230 nan 0.000 0.429 449 L N 4.094 125.293 121.223 -0.039 0.000 2.325 449 L HA 0.388 4.727 4.340 -0.000 0.000 0.281 449 L C -0.142 176.709 176.870 -0.032 0.000 1.004 449 L CA -0.020 54.811 54.840 -0.016 0.000 0.823 449 L CB 1.408 43.421 42.059 -0.077 0.000 1.236 449 L HN 0.528 nan 8.230 nan 0.000 0.415 450 N N 5.903 124.597 118.700 -0.010 0.000 2.488 450 N HA 0.334 5.074 4.740 -0.000 0.000 0.274 450 N C -1.224 174.271 175.510 -0.025 0.000 1.111 450 N CA -0.130 52.910 53.050 -0.018 0.000 0.974 450 N CB 0.704 39.186 38.487 -0.008 0.000 1.089 450 N HN 0.598 nan 8.380 nan 0.000 0.465 451 I N 1.813 122.352 120.570 -0.053 0.000 2.466 451 I HA 0.345 4.514 4.170 -0.000 0.000 0.289 451 I C -0.085 176.001 176.117 -0.053 0.000 1.026 451 I CA -0.694 60.545 61.300 -0.102 0.000 1.078 451 I CB 1.757 39.586 38.000 -0.285 0.000 1.249 451 I HN 0.445 nan 8.210 nan 0.000 0.429 452 K N 4.028 124.431 120.400 0.006 0.000 2.553 452 K HA 0.748 5.068 4.320 -0.000 0.000 0.250 452 K C 0.234 176.899 176.600 0.107 0.000 0.953 452 K CA -0.130 56.192 56.287 0.058 0.000 0.800 452 K CB 1.271 33.795 32.500 0.040 0.000 1.243 452 K HN 1.120 nan 8.250 nan 0.000 0.435 453 G N 1.288 110.181 108.800 0.154 0.000 2.629 453 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.313 453 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.313 453 G C 0.946 175.969 174.900 0.204 0.000 1.217 453 G CA 2.320 47.507 45.100 0.145 0.000 0.994 453 G HN 2.071 nan 8.290 nan 0.000 0.549 454 K N 0.184 120.662 120.400 0.130 0.000 2.593 454 K HA 0.661 4.981 4.320 -0.000 0.000 0.208 454 K C 0.292 176.955 176.600 0.105 0.000 1.051 454 K CA 0.692 57.054 56.287 0.126 0.000 1.111 454 K CB 0.485 33.020 32.500 0.057 0.000 0.849 454 K HN 0.792 nan 8.250 nan 0.000 0.479 455 K N 0.606 121.073 120.400 0.112 0.000 2.426 455 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 455 K C -0.762 175.895 176.600 0.095 0.000 0.941 455 K CA -0.493 55.854 56.287 0.100 0.000 0.808 455 K CB 2.328 34.881 32.500 0.087 0.000 1.265 455 K HN 0.415 nan 8.250 nan 0.000 0.432 456 T N -1.926 112.705 114.554 0.129 0.000 2.906 456 T HA 0.717 5.067 4.350 -0.000 0.000 0.295 456 T C -0.711 174.056 174.700 0.112 0.000 1.075 456 T CA -0.839 61.325 62.100 0.106 0.000 1.005 456 T CB 1.608 70.550 68.868 0.124 0.000 1.136 456 T HN 0.563 nan 8.240 nan 0.000 0.498 457 S N 0.262 115.986 115.700 0.039 0.000 2.533 457 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 457 S C -0.746 173.851 174.600 -0.005 0.000 1.143 457 S CA -0.910 57.272 58.200 -0.030 0.000 0.891 457 S CB 1.074 64.222 63.200 -0.087 0.000 1.105 457 S HN 0.840 nan 8.310 nan 0.000 0.468 458 V N 2.444 122.350 119.914 -0.013 0.000 2.655 458 V HA 0.174 4.294 4.120 -0.000 0.000 0.300 458 V C 0.302 176.400 176.094 0.008 0.000 1.044 458 V CA -0.394 61.933 62.300 0.045 0.000 1.095 458 V CB 1.068 32.901 31.823 0.016 0.000 0.952 458 V HN 0.772 nan 8.190 nan 0.000 0.485 459 V N 5.277 125.220 119.914 0.049 0.000 2.470 459 V HA 0.132 4.251 4.120 -0.000 0.000 0.276 459 V C 0.533 176.630 176.094 0.004 0.000 1.040 459 V CA -0.587 61.725 62.300 0.021 0.000 1.008 459 V CB 0.963 32.807 31.823 0.035 0.000 0.990 459 V HN 0.866 nan 8.190 nan 0.000 0.477 460 K N 4.801 125.187 120.400 -0.025 0.000 2.491 460 K HA -0.048 4.271 4.320 -0.000 0.000 0.279 460 K C 0.317 176.902 176.600 -0.026 0.000 1.026 460 K CA 0.586 56.848 56.287 -0.041 0.000 1.070 460 K CB -0.336 32.138 32.500 -0.043 0.000 0.887 460 K HN 0.736 nan 8.250 nan 0.000 0.481 461 D N 2.492 122.868 120.400 -0.040 0.000 2.697 461 D HA -0.162 4.478 4.640 -0.000 0.000 0.235 461 D C -0.611 175.697 176.300 0.014 0.000 1.167 461 D CA 1.513 55.500 54.000 -0.022 0.000 0.656 461 D CB -1.412 39.376 40.800 -0.020 0.000 1.025 461 D HN 0.551 nan 8.370 nan 0.000 0.419 462 S N -1.358 114.366 115.700 0.040 0.000 2.651 462 S HA 0.328 4.798 4.470 -0.000 0.000 0.246 462 S C 0.612 175.300 174.600 0.146 0.000 1.039 462 S CA -0.675 57.576 58.200 0.085 0.000 1.013 462 S CB 0.155 63.415 63.200 0.100 0.000 0.861 462 S HN 0.317 nan 8.310 nan 0.000 0.485 463 I N 2.469 123.120 120.570 0.136 0.000 2.533 463 I HA 0.193 4.363 4.170 -0.000 0.000 0.284 463 I C 0.310 176.525 176.117 0.164 0.000 1.109 463 I CA -0.087 61.339 61.300 0.210 0.000 1.412 463 I CB 0.603 38.724 38.000 0.203 0.000 1.396 463 I HN 0.263 nan 8.210 nan 0.000 0.543 464 L N 4.907 126.236 121.223 0.176 0.000 2.585 464 L HA 0.458 4.798 4.340 -0.000 0.000 0.260 464 L C 0.484 177.422 176.870 0.113 0.000 1.085 464 L CA -1.114 53.797 54.840 0.119 0.000 0.913 464 L CB 0.327 42.444 42.059 0.096 0.000 1.638 464 L HN 0.440 nan 8.230 nan 0.000 0.531 465 E N 0.586 120.844 120.200 0.096 0.000 2.392 465 E HA 0.059 4.409 4.350 -0.000 0.000 0.259 465 E C -0.734 175.926 176.600 0.100 0.000 1.108 465 E CA -0.095 56.365 56.400 0.100 0.000 0.916 465 E CB 0.371 30.136 29.700 0.109 0.000 0.989 465 E HN 0.334 nan 8.360 nan 0.000 0.432 466 Q N -0.039 119.823 119.800 0.103 0.000 2.239 466 Q HA 0.189 4.529 4.340 -0.000 0.000 0.286 466 Q C 0.758 176.848 176.000 0.152 0.000 1.102 466 Q CA 0.896 56.761 55.803 0.104 0.000 0.936 466 Q CB 0.084 28.886 28.738 0.106 0.000 1.127 466 Q HN 0.851 nan 8.270 nan 0.000 0.380 467 G N 2.569 111.362 108.800 -0.012 0.000 2.143 467 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.249 467 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.249 467 G C 0.086 174.897 174.900 -0.149 0.000 0.981 467 G CA 0.234 45.110 45.100 -0.372 0.000 0.665 467 G HN 0.609 nan 8.290 nan 0.000 0.528 468 Q N -0.351 119.470 119.800 0.035 0.000 2.337 468 Q HA 0.548 4.888 4.340 -0.000 0.000 0.270 468 Q C 1.409 177.412 176.000 0.006 0.000 1.002 468 Q CA -0.267 55.593 55.803 0.095 0.000 0.888 468 Q CB 0.373 29.165 28.738 0.089 0.000 1.222 468 Q HN 0.432 nan 8.270 nan 0.000 0.400 469 L N 2.259 123.489 121.223 0.012 0.000 2.425 469 L HA 0.181 4.521 4.340 -0.000 0.000 0.215 469 L C 0.842 177.666 176.870 -0.076 0.000 1.065 469 L CA 0.363 55.164 54.840 -0.065 0.000 0.842 469 L CB 0.472 42.458 42.059 -0.123 0.000 1.033 469 L HN 0.711 nan 8.230 nan 0.000 0.474 470 T N -4.804 109.718 114.554 -0.054 0.000 2.916 470 T HA 0.438 4.788 4.350 -0.000 0.000 0.292 470 T C 0.814 175.513 174.700 -0.001 0.000 1.064 470 T CA -0.636 61.444 62.100 -0.035 0.000 1.011 470 T CB 2.331 71.184 68.868 -0.026 0.000 1.152 470 T HN -0.251 nan 8.240 nan 0.000 0.510 471 V N 0.831 120.742 119.914 -0.004 0.000 2.283 471 V HA -0.052 4.068 4.120 -0.000 0.000 0.243 471 V C 1.786 177.892 176.094 0.020 0.000 1.039 471 V CA 1.097 63.402 62.300 0.007 0.000 1.016 471 V CB -0.947 30.876 31.823 -0.001 0.000 0.650 471 V HN 0.913 nan 8.190 nan 0.000 0.449 472 N N 0.189 118.902 118.700 0.023 0.000 2.441 472 N HA 0.451 5.191 4.740 -0.000 0.000 0.251 472 N C -0.118 175.420 175.510 0.047 0.000 1.242 472 N CA 0.678 53.748 53.050 0.032 0.000 0.898 472 N CB 0.862 39.370 38.487 0.035 0.000 1.100 472 N HN 0.713 nan 8.380 nan 0.000 0.443 473 K N 0.000 120.421 120.400 0.035 0.000 2.780 473 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 473 K CA 0.000 56.305 56.287 0.030 0.000 0.838 473 K CB 0.000 32.513 32.500 0.021 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543