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 3biw_1_B DATA FIRST_RESID 52 DATA SEQUENCE DPLVTTNFGK IRGIKKELNN EILGPVIQFL GVPYAAPPTG EHRFQPPEPP DATA SEQUENCE SPWSDIRNAT QFAPVcPQNI IDGRLPEVML PVWFTNNLDV VSSYVQDQSE DATA SEQUENCE DcLYLNIYVP TXXXXXXXXX XXXXXXXXXX XXXXIRDSGG PKPVMVYIHG DATA SEQUENCE GSYMEGTGNL YDGSVLASYG NVIVITVNYR LGVLGFLSTG DQAAKGNYGL DATA SEQUENCE LDLIQALRWT SENIGFFGGD PLRITVFGSG AGGSCVNLLT LSHYSEXXXX DATA SEQUENCE XXXXKGLFQR AIAQSGTALS SWAVSFQPAK YARILATKVG cNVSDTVELV DATA SEQUENCE EcLQKKPYKE LVDQDVQPAR YHIAFGPVID GDVIPDDPQI LMEQGEFLNY DATA SEQUENCE DIMLGVNQGE GLKFVENIVD SDDGVSASDF DFAVSNFVDN LYGXXXXXXV DATA SEQUENCE LRETIKFMYT DWADRHNPET RRKTLLALFT DHQWVAPAVA TADLHSNFGS DATA SEQUENCE PTYFYAFYHH cQTDQVPAWA DAAHGDEVPY VLGIPMIGPT ELFPcNFSKN DATA SEQUENCE DVMLSAVVMT YWTNFAKTGD PNQPVXXXXX XXXXXXXXXX EVAWTRYSQK DATA SEQUENCE DQLYLHIGLK PRVKEHYRAN KVNLWLELVP HLHNL 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 52 D HA 0.000 nan 4.640 nan 0.000 0.175 52 D C 0.000 176.289 176.300 -0.018 0.000 2.045 52 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 52 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 53 P HA 0.430 nan 4.420 nan 0.000 0.283 53 P C -0.998 176.302 177.300 -0.001 0.000 1.412 53 P CA -0.272 62.809 63.100 -0.031 0.000 0.912 53 P CB 0.428 32.049 31.700 -0.132 0.000 1.132 54 L N 2.659 123.917 121.223 0.059 0.000 2.354 54 L HA 0.723 5.062 4.340 -0.002 0.000 0.269 54 L C -0.555 176.366 176.870 0.085 0.000 1.005 54 L CA -1.115 53.776 54.840 0.085 0.000 0.819 54 L CB 2.447 44.532 42.059 0.045 0.000 1.311 54 L HN 0.015 nan 8.230 nan 0.000 0.423 55 V N 0.676 120.635 119.914 0.075 0.000 2.777 55 V HA 0.340 4.459 4.120 -0.002 0.000 0.306 55 V C -0.440 175.600 176.094 -0.090 0.000 1.112 55 V CA -0.508 61.725 62.300 -0.112 0.000 0.917 55 V CB 2.608 34.144 31.823 -0.478 0.000 1.018 55 V HN 0.774 nan 8.190 nan 0.000 0.426 56 T N 3.571 118.017 114.554 -0.181 0.000 2.845 56 T HA 0.645 4.994 4.350 -0.002 0.000 0.288 56 T C 0.192 174.674 174.700 -0.363 0.000 0.980 56 T CA -0.254 61.723 62.100 -0.205 0.000 1.071 56 T CB 1.365 70.069 68.868 -0.274 0.000 0.941 56 T HN 0.969 nan 8.240 nan 0.000 0.487 57 T N -0.277 114.166 114.554 -0.184 0.000 2.883 57 T HA 0.403 4.752 4.350 -0.002 0.000 0.284 57 T C 0.761 175.308 174.700 -0.254 0.000 1.041 57 T CA -1.006 61.044 62.100 -0.084 0.000 1.007 57 T CB 1.062 70.157 68.868 0.379 0.000 1.220 57 T HN 0.255 nan 8.240 nan 0.000 0.552 58 N N -0.464 118.108 118.700 -0.213 0.000 2.515 58 N HA 0.139 4.878 4.740 -0.002 0.000 0.191 58 N C -0.157 174.970 175.510 -0.638 0.000 1.182 58 N CA 0.346 53.132 53.050 -0.440 0.000 0.879 58 N CB -0.355 37.828 38.487 -0.505 0.000 0.984 58 N HN 0.511 nan 8.380 nan 0.000 0.453 59 F N -0.798 119.025 119.950 -0.211 0.000 2.784 59 F HA 0.398 4.924 4.527 -0.002 0.000 0.323 59 F C 1.388 176.491 175.800 -1.162 0.000 1.085 59 F CA -0.177 57.513 58.000 -0.518 0.000 1.196 59 F CB 0.662 39.434 39.000 -0.381 0.000 1.053 59 F HN -0.115 nan 8.300 nan 0.000 0.578 60 G N 0.199 108.616 108.800 -0.637 0.000 2.368 60 G HA2 0.156 4.115 3.960 -0.002 0.000 0.302 60 G HA3 0.156 4.115 3.960 -0.002 0.000 0.302 60 G C -1.422 173.587 174.900 0.182 0.000 1.329 60 G CA -1.248 43.481 45.100 -0.618 0.000 0.935 60 G HN -0.115 nan 8.290 nan 0.000 0.590 61 K N -0.326 120.330 120.400 0.428 0.000 2.098 61 K HA 0.752 5.071 4.320 -0.002 0.000 0.261 61 K C 0.069 176.981 176.600 0.521 0.000 0.987 61 K CA -0.461 56.044 56.287 0.363 0.000 0.916 61 K CB 1.719 34.341 32.500 0.203 0.000 1.039 61 K HN 0.741 nan 8.250 nan 0.000 0.455 62 I N -2.049 118.743 120.570 0.370 0.000 2.827 62 I HA 0.486 4.655 4.170 -0.002 0.000 0.298 62 I C -1.124 175.147 176.117 0.258 0.000 1.235 62 I CA -1.173 60.324 61.300 0.328 0.000 1.021 62 I CB 2.319 40.595 38.000 0.460 0.000 1.259 62 I HN 0.478 nan 8.210 nan 0.000 0.427 63 R N 3.116 123.690 120.500 0.124 0.000 2.387 63 R HA 0.737 5.076 4.340 -0.002 0.000 0.314 63 R C -0.511 175.684 176.300 -0.174 0.000 0.958 63 R CA -0.423 55.672 56.100 -0.008 0.000 0.846 63 R CB 1.820 32.099 30.300 -0.035 0.000 1.147 63 R HN 1.049 nan 8.270 nan 0.000 0.447 64 G N 4.194 112.684 108.800 -0.517 0.000 2.400 64 G HA2 0.367 4.326 3.960 -0.002 0.000 0.333 64 G HA3 0.367 4.326 3.960 -0.002 0.000 0.333 64 G C -0.788 173.806 174.900 -0.510 0.000 1.143 64 G CA -0.884 43.699 45.100 -0.862 0.000 0.914 64 G HN 0.705 nan 8.290 nan 0.000 0.480 65 I N 0.780 121.130 120.570 -0.367 0.000 2.395 65 I HA 0.449 4.618 4.170 -0.002 0.000 0.289 65 I C 0.348 176.347 176.117 -0.197 0.000 1.023 65 I CA -0.828 60.333 61.300 -0.231 0.000 1.350 65 I CB 1.007 38.897 38.000 -0.183 0.000 1.409 65 I HN 0.397 nan 8.210 nan 0.000 0.507 66 K N 6.855 127.176 120.400 -0.130 0.000 2.154 66 K HA 0.368 4.687 4.320 -0.002 0.000 0.264 66 K C -1.046 175.528 176.600 -0.043 0.000 1.008 66 K CA -0.510 55.734 56.287 -0.071 0.000 0.937 66 K CB 0.787 33.261 32.500 -0.044 0.000 1.002 66 K HN 0.507 nan 8.250 nan 0.000 0.469 67 K N 2.028 122.425 120.400 -0.006 0.000 2.508 67 K HA 0.306 4.625 4.320 -0.002 0.000 0.260 67 K C -1.107 175.509 176.600 0.026 0.000 0.949 67 K CA -0.794 55.497 56.287 0.008 0.000 0.834 67 K CB 1.892 34.405 32.500 0.021 0.000 1.365 67 K HN 0.623 nan 8.250 nan 0.000 0.437 68 E N 1.396 121.607 120.200 0.019 0.000 2.227 68 E HA 0.459 4.808 4.350 -0.002 0.000 0.268 68 E C -0.370 176.245 176.600 0.026 0.000 0.990 68 E CA -1.027 55.386 56.400 0.022 0.000 0.856 68 E CB 1.316 31.023 29.700 0.011 0.000 1.159 68 E HN 0.218 nan 8.360 nan 0.000 0.401 69 L N 1.535 122.773 121.223 0.024 0.000 2.334 69 L HA 0.264 4.603 4.340 -0.002 0.000 0.273 69 L C 0.967 177.840 176.870 0.004 0.000 1.013 69 L CA -0.487 54.364 54.840 0.017 0.000 0.816 69 L CB 0.819 42.890 42.059 0.020 0.000 1.278 69 L HN 0.362 nan 8.230 nan 0.000 0.431 70 N N 1.572 120.270 118.700 -0.004 0.000 2.586 70 N HA -0.073 4.666 4.740 -0.002 0.000 0.206 70 N C -0.597 174.902 175.510 -0.018 0.000 1.377 70 N CA 0.411 53.456 53.050 -0.010 0.000 0.871 70 N CB -0.283 38.197 38.487 -0.011 0.000 1.107 70 N HN 0.500 nan 8.380 nan 0.000 0.462 71 N N -0.269 118.422 118.700 -0.015 0.000 2.277 71 N HA 0.139 4.878 4.740 -0.002 0.000 0.286 71 N C -0.751 174.757 175.510 -0.005 0.000 1.140 71 N CA -0.329 52.709 53.050 -0.019 0.000 0.799 71 N CB 1.348 39.813 38.487 -0.037 0.000 1.596 71 N HN -0.077 nan 8.380 nan 0.000 0.473 72 E N 1.615 121.813 120.200 -0.004 0.000 2.403 72 E HA 0.307 4.656 4.350 -0.002 0.000 0.188 72 E C 0.609 177.216 176.600 0.011 0.000 1.056 72 E CA 0.287 56.689 56.400 0.004 0.000 0.892 72 E CB 0.150 29.851 29.700 0.002 0.000 1.049 72 E HN 0.565 nan 8.360 nan 0.000 0.465 73 I N -0.919 119.661 120.570 0.016 0.000 4.312 73 I HA 0.101 4.270 4.170 -0.002 0.000 0.324 73 I C 0.172 176.321 176.117 0.053 0.000 1.298 73 I CA -0.078 61.242 61.300 0.033 0.000 1.231 73 I CB 0.476 38.498 38.000 0.038 0.000 1.152 73 I HN -0.044 nan 8.210 nan 0.000 0.421 74 L N 2.373 123.623 121.223 0.045 0.000 2.281 74 L HA 0.430 4.769 4.340 -0.002 0.000 0.285 74 L C 1.069 177.968 176.870 0.048 0.000 1.074 74 L CA -0.421 54.456 54.840 0.061 0.000 0.817 74 L CB 0.632 42.718 42.059 0.045 0.000 1.168 74 L HN 0.099 nan 8.230 nan 0.000 0.434 75 G N 4.316 113.148 108.800 0.053 0.000 2.527 75 G HA2 0.262 4.221 3.960 -0.002 0.000 0.279 75 G HA3 0.262 4.221 3.960 -0.002 0.000 0.279 75 G C -2.343 172.588 174.900 0.051 0.000 1.374 75 G CA -0.540 44.587 45.100 0.046 0.000 1.053 75 G HN 0.431 nan 8.290 nan 0.000 0.539 76 P HA 0.546 nan 4.420 nan 0.000 0.284 76 P C -1.120 176.228 177.300 0.080 0.000 1.292 76 P CA -0.507 62.627 63.100 0.055 0.000 0.800 76 P CB 1.998 33.724 31.700 0.043 0.000 1.188 77 V N 0.423 120.390 119.914 0.089 0.000 2.851 77 V HA 0.255 4.374 4.120 -0.002 0.000 0.307 77 V C -0.276 175.886 176.094 0.113 0.000 1.129 77 V CA -0.655 61.724 62.300 0.131 0.000 0.932 77 V CB 2.164 34.093 31.823 0.176 0.000 1.024 77 V HN 0.329 nan 8.190 nan 0.000 0.426 78 I N 3.562 124.224 120.570 0.152 0.000 2.297 78 I HA 0.423 4.592 4.170 -0.002 0.000 0.291 78 I C 0.180 176.374 176.117 0.127 0.000 1.033 78 I CA -0.292 61.064 61.300 0.094 0.000 1.253 78 I CB 1.002 39.108 38.000 0.177 0.000 1.396 78 I HN 0.702 nan 8.210 nan 0.000 0.476 79 Q N 5.676 125.436 119.800 -0.067 0.000 2.257 79 Q HA 0.465 4.804 4.340 -0.002 0.000 0.255 79 Q C -1.349 174.539 176.000 -0.186 0.000 0.920 79 Q CA -0.351 55.372 55.803 -0.134 0.000 0.927 79 Q CB 1.631 30.218 28.738 -0.253 0.000 1.229 79 Q HN 0.368 nan 8.270 nan 0.000 0.433 80 F N 3.066 122.939 119.950 -0.129 0.000 2.363 80 F HA 0.326 4.852 4.527 -0.001 0.000 0.366 80 F C -0.413 175.343 175.800 -0.074 0.000 1.083 80 F CA -0.576 57.418 58.000 -0.010 0.000 1.176 80 F CB 0.425 39.538 39.000 0.189 0.000 1.432 80 F HN 0.266 nan 8.300 nan 0.000 0.482 81 L N 1.870 123.077 121.223 -0.026 0.000 2.326 81 L HA 0.622 4.961 4.340 -0.002 0.000 0.278 81 L C 1.186 178.076 176.870 0.033 0.000 1.092 81 L CA -0.435 54.383 54.840 -0.038 0.000 0.810 81 L CB 1.062 42.936 42.059 -0.309 0.000 1.153 81 L HN 0.810 nan 8.230 nan 0.000 0.439 82 G N 2.073 110.946 108.800 0.121 0.000 2.157 82 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.248 82 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.248 82 G C 0.104 175.101 174.900 0.162 0.000 0.979 82 G CA -0.172 44.959 45.100 0.051 0.000 0.650 82 G HN 0.388 nan 8.290 nan 0.000 0.529 83 V N 3.064 123.091 119.914 0.188 0.000 2.557 83 V HA 0.292 4.411 4.120 -0.002 0.000 0.301 83 V C -0.977 175.224 176.094 0.178 0.000 1.026 83 V CA -0.093 62.308 62.300 0.168 0.000 1.137 83 V CB 0.829 32.678 31.823 0.045 0.000 0.917 83 V HN 0.348 nan 8.190 nan 0.000 0.484 84 P HA 0.208 nan 4.420 nan 0.000 0.287 84 P C -0.704 176.415 177.300 -0.302 0.000 1.281 84 P CA -0.235 62.736 63.100 -0.215 0.000 0.781 84 P CB 0.658 32.274 31.700 -0.141 0.000 0.903 85 Y N 2.206 122.221 120.300 -0.475 0.000 2.531 85 Y HA 0.745 5.294 4.550 -0.002 0.000 0.249 85 Y C -0.041 175.733 175.900 -0.210 0.000 1.168 85 Y CA -0.906 56.892 58.100 -0.502 0.000 1.226 85 Y CB 0.210 38.358 38.460 -0.521 0.000 1.177 85 Y HN 0.496 nan 8.280 nan 0.000 0.527 86 A N 0.605 123.067 122.820 -0.598 0.000 2.566 86 A HA 0.778 5.097 4.320 -0.002 0.000 0.290 86 A C -1.168 176.149 177.584 -0.445 0.000 1.071 86 A CA -0.737 51.036 52.037 -0.440 0.000 0.658 86 A CB -0.031 18.698 19.000 -0.452 0.000 1.285 86 A HN 0.688 nan 8.150 nan 0.000 0.427 87 A N 1.140 123.769 122.820 -0.318 0.000 2.440 87 A HA 0.620 4.940 4.320 -0.002 0.000 0.251 87 A C -2.420 174.993 177.584 -0.285 0.000 1.089 87 A CA -1.043 50.830 52.037 -0.272 0.000 0.779 87 A CB -0.780 18.069 19.000 -0.252 0.000 1.022 87 A HN 0.457 nan 8.150 nan 0.000 0.492 88 P HA 0.054 nan 4.420 nan 0.000 0.258 88 P C -2.249 174.977 177.300 -0.123 0.000 1.172 88 P CA -0.436 62.559 63.100 -0.174 0.000 0.762 88 P CB 0.133 31.784 31.700 -0.083 0.000 0.764 89 P HA 0.008 nan 4.420 nan 0.000 0.226 89 P C -0.574 176.664 177.300 -0.104 0.000 1.783 89 P CA 0.159 63.179 63.100 -0.135 0.000 0.980 89 P CB -0.339 31.240 31.700 -0.202 0.000 1.967 90 T N -3.444 111.103 114.554 -0.011 0.000 2.912 90 T HA 0.608 4.957 4.350 -0.002 0.000 0.288 90 T C 0.947 175.619 174.700 -0.046 0.000 1.030 90 T CA 0.126 62.205 62.100 -0.035 0.000 1.020 90 T CB 1.991 70.846 68.868 -0.021 0.000 1.056 90 T HN 0.289 nan 8.240 nan 0.000 0.480 91 G N 3.018 111.781 108.800 -0.063 0.000 3.099 91 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.331 91 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.331 91 G C 0.869 175.714 174.900 -0.092 0.000 1.216 91 G CA 0.976 46.032 45.100 -0.074 0.000 0.977 91 G HN 1.227 nan 8.290 nan 0.000 0.600 92 E N -0.030 120.064 120.200 -0.176 0.000 2.442 92 E HA 0.104 4.453 4.350 -0.002 0.000 0.195 92 E C 1.748 178.270 176.600 -0.130 0.000 1.030 92 E CA 0.954 57.253 56.400 -0.169 0.000 0.869 92 E CB -0.101 29.454 29.700 -0.241 0.000 0.857 92 E HN 0.668 nan 8.360 nan 0.000 0.505 93 H N 0.978 120.007 119.070 -0.069 0.000 2.548 93 H HA 0.168 4.723 4.556 -0.002 0.000 0.265 93 H C 0.444 175.663 175.328 -0.181 0.000 0.969 93 H CA 0.114 56.101 56.048 -0.102 0.000 1.155 93 H CB -0.074 29.628 29.762 -0.100 0.000 1.394 93 H HN 0.106 nan 8.280 nan 0.000 0.570 94 R N 0.373 120.806 120.500 -0.110 0.000 2.491 94 R HA -0.021 4.318 4.340 -0.002 0.000 0.283 94 R C -0.426 175.655 176.300 -0.365 0.000 1.072 94 R CA -0.080 55.803 56.100 -0.362 0.000 1.048 94 R CB -0.088 29.968 30.300 -0.408 0.000 0.983 94 R HN 0.013 nan 8.270 nan 0.000 0.450 95 F N 0.175 119.790 119.950 -0.558 0.000 3.018 95 F HA -0.238 4.288 4.527 -0.001 0.000 0.287 95 F C -0.385 174.849 175.800 -0.943 0.000 0.813 95 F CA 0.867 58.243 58.000 -1.041 0.000 1.209 95 F CB -1.542 37.197 39.000 -0.436 0.000 1.321 95 F HN 0.587 nan 8.300 nan 0.000 0.477 96 Q N -0.563 118.932 119.800 -0.509 0.000 2.372 96 Q HA 0.500 4.839 4.340 -0.002 0.000 0.273 96 Q C -2.324 173.657 176.000 -0.032 0.000 1.078 96 Q CA -2.019 53.705 55.803 -0.131 0.000 0.806 96 Q CB 2.139 30.880 28.738 0.004 0.000 1.332 96 Q HN -0.203 nan 8.270 nan 0.000 0.435 97 P HA -0.006 nan 4.420 nan 0.000 0.264 97 P C -2.267 175.045 177.300 0.020 0.000 1.179 97 P CA -0.381 62.790 63.100 0.118 0.000 0.763 97 P CB -0.103 31.672 31.700 0.125 0.000 0.806 98 P HA 0.056 nan 4.420 nan 0.000 0.269 98 P C -0.408 176.854 177.300 -0.064 0.000 1.215 98 P CA 0.370 63.437 63.100 -0.055 0.000 0.780 98 P CB 0.835 32.530 31.700 -0.008 0.000 0.898 99 E N 1.584 121.694 120.200 -0.149 0.000 2.235 99 E HA 0.470 4.819 4.350 -0.002 0.000 0.265 99 E C -2.304 174.237 176.600 -0.100 0.000 0.940 99 E CA -2.330 53.991 56.400 -0.132 0.000 0.819 99 E CB 0.564 30.114 29.700 -0.251 0.000 1.206 99 E HN 0.301 nan 8.360 nan 0.000 0.409 100 P HA 0.113 nan 4.420 nan 0.000 0.269 100 P C -2.361 174.838 177.300 -0.168 0.000 1.215 100 P CA -0.806 62.282 63.100 -0.020 0.000 0.780 100 P CB -0.009 31.743 31.700 0.087 0.000 0.898 101 P HA 0.101 nan 4.420 nan 0.000 0.277 101 P C -0.774 176.274 177.300 -0.421 0.000 1.240 101 P CA -0.082 62.773 63.100 -0.409 0.000 0.798 101 P CB 0.694 32.115 31.700 -0.464 0.000 0.979 102 S N 2.638 118.239 115.700 -0.165 0.000 2.537 102 S HA 0.392 4.861 4.470 -0.002 0.000 0.275 102 S C -1.771 172.853 174.600 0.041 0.000 1.272 102 S CA -0.902 57.276 58.200 -0.036 0.000 1.050 102 S CB 0.088 63.310 63.200 0.036 0.000 0.961 102 S HN 0.466 nan 8.310 nan 0.000 0.496 103 P HA 0.389 nan 4.420 nan 0.000 0.276 103 P C -1.247 176.083 177.300 0.050 0.000 1.244 103 P CA -0.619 62.417 63.100 -0.107 0.000 0.801 103 P CB 0.547 32.220 31.700 -0.045 0.000 1.006 104 W N 0.042 121.426 121.300 0.139 0.000 2.864 104 W HA 0.583 5.242 4.660 -0.001 0.000 0.343 104 W C 0.782 177.355 176.519 0.089 0.000 1.109 104 W CA -0.543 56.861 57.345 0.098 0.000 1.192 104 W CB 0.111 29.629 29.460 0.095 0.000 1.426 104 W HN 0.370 nan 8.180 nan 0.000 0.529 105 S N -0.052 115.789 115.700 0.234 0.000 2.371 105 S HA -0.106 4.363 4.470 -0.002 0.000 0.219 105 S C 0.860 175.587 174.600 0.212 0.000 1.040 105 S CA 1.121 59.403 58.200 0.137 0.000 0.958 105 S CB -1.058 62.200 63.200 0.097 0.000 0.860 105 S HN 0.694 nan 8.310 nan 0.000 0.487 106 D N 2.351 122.903 120.400 0.253 0.000 1.848 106 D HA -0.017 4.622 4.640 -0.002 0.000 0.246 106 D C 0.184 176.655 176.300 0.286 0.000 1.150 106 D CA 0.113 54.239 54.000 0.210 0.000 0.936 106 D CB -0.089 40.800 40.800 0.149 0.000 1.396 106 D HN 0.375 nan 8.370 nan 0.000 0.508 107 I N -0.292 120.388 120.570 0.183 0.000 2.418 107 I HA 0.188 4.357 4.170 -0.002 0.000 0.287 107 I C 0.314 176.446 176.117 0.025 0.000 1.008 107 I CA -0.762 60.633 61.300 0.159 0.000 1.104 107 I CB 1.887 39.945 38.000 0.097 0.000 1.264 107 I HN 0.174 nan 8.210 nan 0.000 0.438 108 R N 5.828 126.278 120.500 -0.082 0.000 2.265 108 R HA 0.244 4.583 4.340 -0.002 0.000 0.314 108 R C -0.483 175.733 176.300 -0.140 0.000 1.053 108 R CA -0.623 55.296 56.100 -0.302 0.000 0.931 108 R CB 0.643 30.448 30.300 -0.825 0.000 1.024 108 R HN 0.520 nan 8.270 nan 0.000 0.457 109 N N 2.943 121.564 118.700 -0.131 0.000 2.406 109 N HA 0.029 4.768 4.740 -0.002 0.000 0.265 109 N C -0.775 174.678 175.510 -0.096 0.000 1.203 109 N CA 0.244 53.237 53.050 -0.094 0.000 0.945 109 N CB 1.502 39.934 38.487 -0.091 0.000 1.165 109 N HN 0.531 nan 8.380 nan 0.000 0.485 110 A N 1.889 124.676 122.820 -0.055 0.000 3.056 110 A HA 0.291 4.611 4.320 -0.002 0.000 0.328 110 A C 0.916 178.450 177.584 -0.084 0.000 1.233 110 A CA -0.598 51.426 52.037 -0.023 0.000 0.965 110 A CB -0.322 18.753 19.000 0.125 0.000 1.123 110 A HN 0.535 nan 8.150 nan 0.000 0.502 111 T N -2.533 111.946 114.554 -0.124 0.000 3.091 111 T HA 0.357 4.706 4.350 -0.002 0.000 0.277 111 T C 0.086 174.665 174.700 -0.203 0.000 0.996 111 T CA -0.002 61.996 62.100 -0.169 0.000 0.897 111 T CB -0.453 68.325 68.868 -0.150 0.000 1.109 111 T HN 0.766 nan 8.240 nan 0.000 0.534 112 Q N 0.194 119.875 119.800 -0.199 0.000 2.426 112 Q HA 0.560 4.899 4.340 -0.002 0.000 0.278 112 Q C -1.542 174.359 176.000 -0.165 0.000 1.007 112 Q CA -1.156 54.501 55.803 -0.244 0.000 0.850 112 Q CB 0.492 29.135 28.738 -0.159 0.000 1.427 112 Q HN 0.004 nan 8.270 nan 0.000 0.391 113 F N 1.522 121.441 119.950 -0.051 0.000 2.635 113 F HA 0.250 4.776 4.527 -0.001 0.000 0.379 113 F C 1.000 176.726 175.800 -0.123 0.000 1.094 113 F CA 0.718 58.688 58.000 -0.049 0.000 1.300 113 F CB 0.242 39.247 39.000 0.008 0.000 1.035 113 F HN 0.737 nan 8.300 nan 0.000 0.581 114 A N 5.172 128.002 122.820 0.017 0.000 2.271 114 A HA 0.616 4.935 4.320 -0.002 0.000 0.288 114 A C -2.279 175.214 177.584 -0.152 0.000 1.094 114 A CA -1.687 50.187 52.037 -0.272 0.000 0.828 114 A CB -0.232 18.272 19.000 -0.827 0.000 1.091 114 A HN 0.521 nan 8.150 nan 0.000 0.493 115 P HA 0.167 nan 4.420 nan 0.000 0.267 115 P C -0.045 177.225 177.300 -0.050 0.000 1.195 115 P CA 0.098 63.148 63.100 -0.083 0.000 0.773 115 P CB 0.265 31.915 31.700 -0.083 0.000 0.837 116 V N 0.390 120.282 119.914 -0.037 0.000 3.262 116 V HA 0.416 4.535 4.120 -0.002 0.000 0.313 116 V C 0.063 176.123 176.094 -0.057 0.000 1.070 116 V CA -0.593 61.683 62.300 -0.039 0.000 1.049 116 V CB 0.773 32.574 31.823 -0.038 0.000 1.157 116 V HN 0.523 nan 8.190 nan 0.000 0.454 117 c N 1.741 120.300 118.600 -0.068 0.000 2.595 117 c HA 0.419 4.988 4.570 -0.002 0.000 0.384 117 c C -2.146 171.886 174.090 -0.097 0.000 1.289 117 c CA -0.412 55.851 56.329 -0.109 0.000 2.372 117 c CB -0.162 42.281 42.510 -0.113 0.000 2.593 117 c HN 0.805 nan 8.230 nan 0.000 0.639 118 P HA 0.088 nan 4.420 nan 0.000 0.258 118 P C -0.592 176.714 177.300 0.010 0.000 1.187 118 P CA 0.847 63.906 63.100 -0.068 0.000 0.767 118 P CB -0.021 31.607 31.700 -0.121 0.000 0.770 119 Q N 2.243 122.074 119.800 0.052 0.000 2.685 119 Q HA 0.558 4.897 4.340 -0.002 0.000 0.301 119 Q C -1.468 174.579 176.000 0.079 0.000 0.924 119 Q CA -1.099 54.744 55.803 0.067 0.000 0.755 119 Q CB 1.703 30.484 28.738 0.071 0.000 1.470 119 Q HN 0.133 nan 8.270 nan 0.000 0.434 120 N N 0.843 119.592 118.700 0.081 0.000 2.629 120 N HA 0.225 4.964 4.740 -0.002 0.000 0.277 120 N C -0.598 174.961 175.510 0.081 0.000 1.188 120 N CA -0.279 52.816 53.050 0.075 0.000 0.835 120 N CB 1.365 39.893 38.487 0.068 0.000 1.420 120 N HN 0.895 nan 8.380 nan 0.000 0.542 121 I N 1.914 122.536 120.570 0.086 0.000 3.339 121 I HA 0.141 4.310 4.170 -0.002 0.000 0.285 121 I C 1.947 178.107 176.117 0.071 0.000 1.201 121 I CA -0.148 61.215 61.300 0.105 0.000 1.434 121 I CB -0.187 37.911 38.000 0.164 0.000 1.152 121 I HN 0.327 nan 8.210 nan 0.000 0.443 122 I N 2.702 123.298 120.570 0.044 0.000 2.148 122 I HA -0.350 3.819 4.170 -0.002 0.000 0.229 122 I C 0.834 176.969 176.117 0.030 0.000 0.993 122 I CA 1.747 63.063 61.300 0.026 0.000 1.295 122 I CB -1.668 36.343 38.000 0.019 0.000 1.004 122 I HN 0.326 nan 8.210 nan 0.000 0.386 123 D N 2.334 122.754 120.400 0.032 0.000 2.483 123 D HA 0.011 4.650 4.640 -0.002 0.000 0.261 123 D C 1.237 177.559 176.300 0.037 0.000 1.318 123 D CA 0.638 54.657 54.000 0.032 0.000 1.201 123 D CB -0.555 40.264 40.800 0.031 0.000 1.127 123 D HN 0.690 nan 8.370 nan 0.000 0.519 124 G N 3.038 111.859 108.800 0.036 0.000 2.198 124 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.275 124 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.275 124 G C 1.123 176.047 174.900 0.040 0.000 0.669 124 G CA 0.719 45.843 45.100 0.040 0.000 0.765 124 G HN 0.722 nan 8.290 nan 0.000 0.488 125 R N -0.838 119.688 120.500 0.043 0.000 2.317 125 R HA 0.233 4.572 4.340 -0.002 0.000 0.208 125 R C 0.547 176.868 176.300 0.035 0.000 0.914 125 R CA -0.410 55.714 56.100 0.041 0.000 1.060 125 R CB -0.100 30.228 30.300 0.047 0.000 1.015 125 R HN 0.281 nan 8.270 nan 0.000 0.498 126 L N 1.153 122.398 121.223 0.037 0.000 2.367 126 L HA 0.419 4.758 4.340 -0.002 0.000 0.275 126 L C -2.208 174.662 176.870 -0.001 0.000 1.129 126 L CA -2.504 52.345 54.840 0.015 0.000 0.839 126 L CB -0.451 41.630 42.059 0.037 0.000 1.133 126 L HN -0.063 nan 8.230 nan 0.000 0.453 127 P HA -0.002 nan 4.420 nan 0.000 0.254 127 P C 0.395 177.682 177.300 -0.022 0.000 1.467 127 P CA 0.037 63.122 63.100 -0.025 0.000 1.281 127 P CB 0.419 32.075 31.700 -0.072 0.000 1.754 128 E N 1.493 121.709 120.200 0.027 0.000 2.196 128 E HA -0.246 4.103 4.350 -0.002 0.000 0.222 128 E C 1.834 178.476 176.600 0.071 0.000 1.072 128 E CA 2.383 58.811 56.400 0.046 0.000 0.902 128 E CB -0.727 29.018 29.700 0.075 0.000 0.780 128 E HN 0.461 nan 8.360 nan 0.000 0.467 129 V N -1.395 118.604 119.914 0.142 0.000 2.407 129 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 129 V C 2.338 178.540 176.094 0.181 0.000 1.055 129 V CA 1.933 64.394 62.300 0.268 0.000 1.049 129 V CB -0.567 31.548 31.823 0.486 0.000 0.662 129 V HN 0.147 nan 8.190 nan 0.000 0.455 130 M N -0.190 119.332 119.600 -0.131 0.000 2.175 130 M HA 0.094 4.574 4.480 -0.002 0.000 0.264 130 M C 0.565 176.772 176.300 -0.156 0.000 1.063 130 M CA 1.119 56.157 55.300 -0.437 0.000 1.119 130 M CB -0.197 31.950 32.600 -0.756 0.000 1.377 130 M HN 0.340 nan 8.290 nan 0.000 0.415 131 L N 0.976 122.081 121.223 -0.197 0.000 2.436 131 L HA 0.187 4.526 4.340 -0.002 0.000 0.265 131 L C -1.822 174.877 176.870 -0.284 0.000 1.168 131 L CA -1.622 53.012 54.840 -0.343 0.000 0.815 131 L CB -0.636 41.136 42.059 -0.477 0.000 1.109 131 L HN -0.036 nan 8.230 nan 0.000 0.462 132 P HA 0.005 nan 4.420 nan 0.000 0.270 132 P C 0.841 177.862 177.300 -0.466 0.000 1.223 132 P CA -0.245 62.460 63.100 -0.658 0.000 0.785 132 P CB 0.944 32.045 31.700 -0.999 0.000 0.923 133 V N 1.883 121.646 119.914 -0.251 0.000 2.270 133 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 133 V C 2.455 178.499 176.094 -0.082 0.000 1.043 133 V CA 2.189 64.434 62.300 -0.091 0.000 1.014 133 V CB -1.535 30.301 31.823 0.021 0.000 0.645 133 V HN 0.740 nan 8.190 nan 0.000 0.447 134 W N -0.457 120.864 121.300 0.035 0.000 2.331 134 W HA -0.284 4.375 4.660 -0.002 0.000 0.291 134 W C 2.276 178.743 176.519 -0.087 0.000 1.214 134 W CA 1.248 58.563 57.345 -0.050 0.000 1.228 134 W CB -1.296 28.110 29.460 -0.091 0.000 1.135 134 W HN 0.339 nan 8.180 nan 0.000 0.537 135 F N 2.858 122.312 119.950 -0.826 0.000 2.163 135 F HA -0.099 4.427 4.527 -0.001 0.000 0.297 135 F C 2.551 178.165 175.800 -0.311 0.000 1.094 135 F CA 2.767 60.334 58.000 -0.722 0.000 1.290 135 F CB -0.645 37.666 39.000 -1.149 0.000 1.017 135 F HN -0.278 nan 8.300 nan 0.000 0.483 136 T N 0.221 114.795 114.554 0.033 0.000 2.732 136 T HA -0.141 4.208 4.350 -0.002 0.000 0.261 136 T C 1.164 175.852 174.700 -0.020 0.000 1.040 136 T CA 1.397 63.522 62.100 0.041 0.000 1.145 136 T CB -0.471 68.417 68.868 0.033 0.000 0.866 136 T HN 0.082 nan 8.240 nan 0.000 0.427 137 N N 2.336 121.025 118.700 -0.017 0.000 2.585 137 N HA 0.059 4.798 4.740 -0.002 0.000 0.213 137 N C 0.349 175.841 175.510 -0.031 0.000 1.385 137 N CA 0.189 53.232 53.050 -0.012 0.000 0.871 137 N CB -0.177 38.316 38.487 0.009 0.000 1.154 137 N HN 0.206 nan 8.380 nan 0.000 0.474 138 N N -0.568 118.091 118.700 -0.069 0.000 2.566 138 N HA 0.029 4.768 4.740 -0.002 0.000 0.221 138 N C 0.547 175.966 175.510 -0.152 0.000 1.363 138 N CA 0.008 53.004 53.050 -0.090 0.000 1.517 138 N CB -0.467 37.972 38.487 -0.080 0.000 1.312 138 N HN 0.064 nan 8.380 nan 0.000 0.601 139 L N 0.078 121.205 121.223 -0.161 0.000 2.211 139 L HA -0.237 4.102 4.340 -0.002 0.000 0.216 139 L C 1.560 178.341 176.870 -0.150 0.000 1.092 139 L CA 1.474 56.191 54.840 -0.205 0.000 0.767 139 L CB -0.149 41.844 42.059 -0.110 0.000 0.894 139 L HN 0.242 nan 8.230 nan 0.000 0.437 140 D N -0.191 120.152 120.400 -0.095 0.000 2.119 140 D HA -0.187 4.452 4.640 -0.002 0.000 0.199 140 D C 2.165 178.433 176.300 -0.054 0.000 0.987 140 D CA 1.741 55.703 54.000 -0.062 0.000 0.858 140 D CB -0.483 40.289 40.800 -0.047 0.000 1.008 140 D HN 0.127 nan 8.370 nan 0.000 0.450 141 V N 1.431 121.319 119.914 -0.043 0.000 2.370 141 V HA -0.248 3.871 4.120 -0.002 0.000 0.252 141 V C 2.741 178.898 176.094 0.105 0.000 1.068 141 V CA 1.286 63.594 62.300 0.014 0.000 1.061 141 V CB -0.655 31.178 31.823 0.017 0.000 0.656 141 V HN 0.057 nan 8.190 nan 0.000 0.455 142 V N -0.388 119.495 119.914 -0.050 0.000 2.295 142 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 142 V C 2.552 178.646 176.094 0.001 0.000 1.049 142 V CA 2.368 64.587 62.300 -0.135 0.000 1.024 142 V CB -0.768 30.689 31.823 -0.610 0.000 0.648 142 V HN 0.568 nan 8.190 nan 0.000 0.447 143 S N 0.842 116.513 115.700 -0.049 0.000 2.370 143 S HA -0.172 4.297 4.470 -0.002 0.000 0.226 143 S C 1.825 176.440 174.600 0.025 0.000 1.033 143 S CA 1.645 59.839 58.200 -0.010 0.000 1.011 143 S CB -0.429 62.755 63.200 -0.026 0.000 0.852 143 S HN 0.811 nan 8.310 nan 0.000 0.457 144 S N -0.123 115.583 115.700 0.010 0.000 3.009 144 S HA 0.137 4.606 4.470 -0.002 0.000 0.243 144 S C 0.583 175.093 174.600 -0.150 0.000 1.012 144 S CA 0.066 58.224 58.200 -0.069 0.000 1.113 144 S CB -0.488 62.638 63.200 -0.123 0.000 0.827 144 S HN 0.557 nan 8.310 nan 0.000 0.495 145 Y N -0.314 119.954 120.300 -0.053 0.000 2.912 145 Y HA 0.202 4.751 4.550 -0.001 0.000 0.250 145 Y C 1.826 177.693 175.900 -0.055 0.000 1.073 145 Y CA 0.120 58.185 58.100 -0.058 0.000 1.275 145 Y CB 0.544 38.950 38.460 -0.090 0.000 1.470 145 Y HN 0.315 nan 8.280 nan 0.000 0.447 146 V N 0.207 120.204 119.914 0.138 0.000 3.499 146 V HA 0.012 4.131 4.120 -0.002 0.000 0.308 146 V C 1.259 177.381 176.094 0.047 0.000 1.319 146 V CA 0.752 63.095 62.300 0.070 0.000 1.194 146 V CB -0.753 31.112 31.823 0.070 0.000 1.072 146 V HN 0.530 nan 8.190 nan 0.000 0.426 147 Q N 0.267 120.089 119.800 0.037 0.000 2.230 147 Q HA -0.046 4.293 4.340 -0.002 0.000 0.202 147 Q C 0.654 176.667 176.000 0.022 0.000 0.963 147 Q CA 1.327 57.143 55.803 0.021 0.000 0.866 147 Q CB -0.104 28.635 28.738 0.002 0.000 0.931 147 Q HN 0.563 nan 8.270 nan 0.000 0.452 148 D N 1.428 121.839 120.400 0.018 0.000 2.485 148 D HA 0.159 4.798 4.640 -0.002 0.000 0.221 148 D C -0.864 175.443 176.300 0.011 0.000 1.112 148 D CA -0.166 53.842 54.000 0.013 0.000 0.911 148 D CB 0.560 41.362 40.800 0.004 0.000 1.019 148 D HN 0.225 nan 8.370 nan 0.000 0.516 149 Q N 0.913 120.730 119.800 0.029 0.000 2.169 149 Q HA 0.684 5.023 4.340 -0.002 0.000 0.234 149 Q C -0.708 175.278 176.000 -0.023 0.000 0.980 149 Q CA -1.011 54.796 55.803 0.006 0.000 0.941 149 Q CB 1.814 30.583 28.738 0.052 0.000 1.199 149 Q HN 0.349 nan 8.270 nan 0.000 0.496 150 S N -1.072 114.520 115.700 -0.179 0.000 2.675 150 S HA -0.002 4.467 4.470 -0.002 0.000 0.297 150 S C -0.358 173.943 174.600 -0.497 0.000 1.035 150 S CA -0.580 57.456 58.200 -0.273 0.000 0.852 150 S CB 1.266 64.407 63.200 -0.098 0.000 1.051 150 S HN 0.810 nan 8.310 nan 0.000 0.451 151 E N 1.616 121.425 120.200 -0.652 0.000 2.274 151 E HA -0.074 4.275 4.350 -0.002 0.000 0.194 151 E C 0.133 176.581 176.600 -0.254 0.000 0.996 151 E CA 0.908 56.994 56.400 -0.523 0.000 0.840 151 E CB 0.081 29.553 29.700 -0.380 0.000 0.772 151 E HN 0.560 nan 8.360 nan 0.000 0.491 152 D N -0.247 120.065 120.400 -0.147 0.000 2.468 152 D HA 0.011 4.650 4.640 -0.002 0.000 0.218 152 D C 0.171 176.521 176.300 0.083 0.000 1.155 152 D CA -0.360 53.612 54.000 -0.046 0.000 0.924 152 D CB 0.298 41.106 40.800 0.015 0.000 1.029 152 D HN 0.198 nan 8.370 nan 0.000 0.515 153 c N 2.289 120.904 118.600 0.026 0.000 3.642 153 c HA 0.356 4.925 4.570 -0.002 0.000 0.305 153 c C 0.999 175.186 174.090 0.162 0.000 1.492 153 c CA -0.683 55.745 56.329 0.165 0.000 1.809 153 c CB -1.324 41.190 42.510 0.006 0.000 2.639 153 c HN 0.490 nan 8.230 nan 0.000 0.672 154 L N 2.537 123.620 121.223 -0.234 0.000 2.546 154 L HA 0.182 4.521 4.340 -0.002 0.000 0.272 154 L C -0.803 175.562 176.870 -0.841 0.000 1.327 154 L CA 0.926 55.451 54.840 -0.526 0.000 1.199 154 L CB -1.166 40.418 42.059 -0.792 0.000 1.401 154 L HN 0.417 nan 8.230 nan 0.000 0.440 155 Y N 1.893 122.175 120.300 -0.031 0.000 2.581 155 Y HA 0.680 5.230 4.550 -0.001 0.000 0.345 155 Y C -0.119 175.949 175.900 0.281 0.000 1.036 155 Y CA -1.359 56.792 58.100 0.085 0.000 1.042 155 Y CB 1.918 40.388 38.460 0.017 0.000 1.289 155 Y HN 0.182 nan 8.280 nan 0.000 0.471 156 L N -0.125 121.300 121.223 0.338 0.000 2.371 156 L HA 0.761 5.100 4.340 -0.002 0.000 0.262 156 L C -1.400 175.564 176.870 0.156 0.000 1.006 156 L CA -1.107 53.839 54.840 0.177 0.000 0.818 156 L CB 1.913 43.949 42.059 -0.039 0.000 1.354 156 L HN 0.436 nan 8.230 nan 0.000 0.415 157 N N 2.303 121.128 118.700 0.208 0.000 2.399 157 N HA 0.648 5.387 4.740 -0.002 0.000 0.295 157 N C -1.117 174.504 175.510 0.185 0.000 1.048 157 N CA -0.172 53.006 53.050 0.215 0.000 0.886 157 N CB 2.473 41.190 38.487 0.383 0.000 1.185 157 N HN 0.665 nan 8.380 nan 0.000 0.487 158 I N 2.054 122.667 120.570 0.072 0.000 2.378 158 I HA 0.292 4.461 4.170 -0.002 0.000 0.291 158 I C -0.884 175.294 176.117 0.102 0.000 0.992 158 I CA -0.753 60.607 61.300 0.099 0.000 1.154 158 I CB 0.881 38.821 38.000 -0.100 0.000 1.315 158 I HN 0.330 nan 8.210 nan 0.000 0.448 159 Y N 5.444 125.872 120.300 0.213 0.000 2.478 159 Y HA 0.474 5.023 4.550 -0.002 0.000 0.329 159 Y C -0.201 175.826 175.900 0.211 0.000 0.967 159 Y CA -0.946 57.292 58.100 0.231 0.000 1.255 159 Y CB 1.469 40.040 38.460 0.185 0.000 1.103 159 Y HN 0.201 nan 8.280 nan 0.000 0.497 160 V N 6.024 126.161 119.914 0.372 0.000 2.435 160 V HA 0.427 4.546 4.120 -0.002 0.000 0.290 160 V C -2.094 174.149 176.094 0.247 0.000 1.030 160 V CA -2.220 60.261 62.300 0.302 0.000 0.881 160 V CB 1.602 33.637 31.823 0.353 0.000 0.983 160 V HN 0.514 nan 8.190 nan 0.000 0.445 161 P HA 0.440 nan 4.420 nan 0.000 0.279 161 P C -0.588 176.785 177.300 0.121 0.000 1.252 161 P CA -0.066 63.117 63.100 0.138 0.000 0.811 161 P CB 1.633 33.396 31.700 0.105 0.000 1.035 187 R N 3.724 124.230 120.500 0.010 0.000 2.690 187 R HA 0.397 4.736 4.340 -0.002 0.000 0.419 187 R C 0.582 176.882 176.300 0.001 0.000 1.090 187 R CA 0.344 56.447 56.100 0.006 0.000 1.064 187 R CB 0.091 30.395 30.300 0.006 0.000 1.391 187 R HN 0.661 nan 8.270 nan 0.000 0.586 188 D N -1.940 118.458 120.400 -0.002 0.000 2.929 188 D HA 0.143 4.782 4.640 -0.002 0.000 0.291 188 D C 0.016 176.309 176.300 -0.011 0.000 1.086 188 D CA 0.078 54.072 54.000 -0.010 0.000 0.971 188 D CB 0.290 41.077 40.800 -0.020 0.000 1.275 188 D HN -0.127 nan 8.370 nan 0.000 0.469 189 S N -0.427 115.268 115.700 -0.009 0.000 2.532 189 S HA 0.665 5.134 4.470 -0.002 0.000 0.299 189 S C -0.202 174.398 174.600 0.000 0.000 1.105 189 S CA -0.606 57.590 58.200 -0.008 0.000 1.018 189 S CB 2.131 65.323 63.200 -0.014 0.000 1.021 189 S HN 0.442 nan 8.310 nan 0.000 0.483 190 G N 0.764 109.564 108.800 0.000 0.000 2.415 190 G HA2 0.759 4.718 3.960 -0.002 0.000 0.327 190 G HA3 0.759 4.718 3.960 -0.002 0.000 0.327 190 G C 0.027 174.929 174.900 0.003 0.000 1.182 190 G CA -0.253 44.849 45.100 0.004 0.000 0.924 190 G HN 1.142 nan 8.290 nan 0.000 0.470 191 G N 1.671 110.475 108.800 0.007 0.000 2.381 191 G HA2 0.196 4.155 3.960 -0.002 0.000 0.672 191 G HA3 0.196 4.155 3.960 -0.002 0.000 0.672 191 G C -3.078 171.827 174.900 0.009 0.000 1.324 191 G CA -0.967 44.136 45.100 0.005 0.000 0.975 191 G HN 0.747 nan 8.290 nan 0.000 0.593 192 P HA 0.324 nan 4.420 nan 0.000 0.268 192 P C -0.130 177.175 177.300 0.008 0.000 1.204 192 P CA 0.151 63.257 63.100 0.010 0.000 0.768 192 P CB 0.462 32.161 31.700 -0.003 0.000 0.842 193 K N 4.581 124.994 120.400 0.021 0.000 2.144 193 K HA 0.356 4.675 4.320 -0.002 0.000 0.270 193 K C -2.292 174.314 176.600 0.011 0.000 1.005 193 K CA -1.814 54.484 56.287 0.018 0.000 0.932 193 K CB 0.086 32.609 32.500 0.038 0.000 1.021 193 K HN 0.302 nan 8.250 nan 0.000 0.462 194 P HA 0.008 nan 4.420 nan 0.000 0.271 194 P C -0.933 176.372 177.300 0.008 0.000 1.233 194 P CA -0.286 62.806 63.100 -0.013 0.000 0.789 194 P CB 0.552 32.231 31.700 -0.035 0.000 0.951 195 V N 2.839 122.760 119.914 0.011 0.000 2.531 195 V HA 0.379 4.498 4.120 -0.002 0.000 0.301 195 V C -0.071 176.051 176.094 0.046 0.000 1.034 195 V CA -0.277 62.047 62.300 0.039 0.000 0.865 195 V CB 1.419 33.268 31.823 0.044 0.000 0.995 195 V HN 0.456 nan 8.190 nan 0.000 0.424 196 M N 5.001 124.641 119.600 0.067 0.000 2.044 196 M HA 0.462 4.941 4.480 -0.002 0.000 0.333 196 M C -0.925 175.563 176.300 0.313 0.000 1.004 196 M CA -0.597 54.747 55.300 0.075 0.000 0.954 196 M CB 1.737 34.249 32.600 -0.147 0.000 1.468 196 M HN 0.365 nan 8.290 nan 0.000 0.414 197 V N 4.036 124.147 119.914 0.328 0.000 2.368 197 V HA 0.141 4.260 4.120 -0.002 0.000 0.266 197 V C -0.757 175.549 176.094 0.353 0.000 1.045 197 V CA -0.548 61.923 62.300 0.286 0.000 0.899 197 V CB 0.249 32.125 31.823 0.088 0.000 1.006 197 V HN 0.582 nan 8.190 nan 0.000 0.470 198 Y N 6.209 126.560 120.300 0.085 0.000 2.425 198 Y HA 0.504 5.053 4.550 -0.002 0.000 0.347 198 Y C 0.257 175.976 175.900 -0.300 0.000 0.976 198 Y CA -0.897 56.921 58.100 -0.471 0.000 1.190 198 Y CB 0.756 38.774 38.460 -0.737 0.000 1.136 198 Y HN 0.567 nan 8.280 nan 0.000 0.517 199 I N 8.272 128.312 120.570 -0.883 0.000 2.294 199 I HA 0.069 4.238 4.170 -0.002 0.000 0.295 199 I C 0.535 176.098 176.117 -0.924 0.000 1.098 199 I CA -0.448 60.473 61.300 -0.632 0.000 1.277 199 I CB -0.169 37.538 38.000 -0.487 0.000 1.434 199 I HN 0.649 nan 8.210 nan 0.000 0.498 200 H N 5.885 124.572 119.070 -0.638 0.000 2.660 200 H HA 0.654 5.209 4.556 -0.001 0.000 0.374 200 H C -0.220 175.044 175.328 -0.107 0.000 1.291 200 H CA -0.502 55.265 56.048 -0.468 0.000 1.437 200 H CB 1.439 31.177 29.762 -0.040 0.000 1.509 200 H HN 0.644 nan 8.280 nan 0.000 0.614 201 G N -1.133 107.454 108.800 -0.354 0.000 2.503 201 G HA2 0.418 4.377 3.960 -0.002 0.000 0.305 201 G HA3 0.418 4.377 3.960 -0.002 0.000 0.305 201 G C -0.167 174.578 174.900 -0.259 0.000 1.575 201 G CA -0.149 44.713 45.100 -0.396 0.000 0.890 201 G HN 0.878 nan 8.290 nan 0.000 0.612 202 G N -0.177 108.418 108.800 -0.342 0.000 2.639 202 G HA2 0.455 4.414 3.960 -0.002 0.000 0.201 202 G HA3 0.455 4.414 3.960 -0.002 0.000 0.201 202 G C 1.074 175.689 174.900 -0.475 0.000 1.260 202 G CA 1.390 46.233 45.100 -0.428 0.000 0.749 202 G HN 1.829 nan 8.290 nan 0.000 0.611 203 S N -2.232 113.203 115.700 -0.442 0.000 2.998 203 S HA 0.278 4.747 4.470 -0.002 0.000 0.256 203 S C 0.491 174.914 174.600 -0.295 0.000 0.970 203 S CA 0.312 58.231 58.200 -0.469 0.000 1.238 203 S CB 0.345 63.358 63.200 -0.311 0.000 1.170 203 S HN 0.658 nan 8.310 nan 0.000 0.663 204 Y N -0.066 120.160 120.300 -0.124 0.000 4.866 204 Y HA -0.216 4.333 4.550 -0.002 0.000 0.282 204 Y C 1.385 177.336 175.900 0.084 0.000 0.899 204 Y CA 0.807 58.891 58.100 -0.026 0.000 1.720 204 Y CB -2.036 36.293 38.460 -0.219 0.000 1.107 204 Y HN 0.364 nan 8.280 nan 0.000 0.460 205 M N 0.351 120.038 119.600 0.145 0.000 2.492 205 M HA 0.181 4.660 4.480 -0.002 0.000 0.255 205 M C 0.770 177.121 176.300 0.086 0.000 1.139 205 M CA 1.189 56.568 55.300 0.131 0.000 1.096 205 M CB -0.068 32.592 32.600 0.100 0.000 1.360 205 M HN 0.417 nan 8.290 nan 0.000 0.480 206 E N -0.314 119.917 120.200 0.051 0.000 2.447 206 E HA 0.654 5.003 4.350 -0.002 0.000 0.279 206 E C -0.228 176.469 176.600 0.162 0.000 1.053 206 E CA -0.393 56.065 56.400 0.097 0.000 0.840 206 E CB 1.327 31.104 29.700 0.127 0.000 1.409 206 E HN 0.109 nan 8.360 nan 0.000 0.461 207 G N -0.679 108.277 108.800 0.259 0.000 2.384 207 G HA2 0.361 4.320 3.960 -0.002 0.000 0.668 207 G HA3 0.361 4.320 3.960 -0.002 0.000 0.668 207 G C -1.043 173.884 174.900 0.045 0.000 1.280 207 G CA -0.038 45.283 45.100 0.368 0.000 0.992 207 G HN 1.156 nan 8.290 nan 0.000 0.512 208 T N -1.535 112.796 114.554 -0.371 0.000 3.841 208 T HA 0.566 4.915 4.350 -0.002 0.000 0.428 208 T C 1.142 175.613 174.700 -0.382 0.000 1.447 208 T CA 0.829 62.570 62.100 -0.599 0.000 1.135 208 T CB 0.425 69.145 68.868 -0.247 0.000 1.389 208 T HN 2.222 nan 8.240 nan 0.000 0.461 209 G N 2.924 111.521 108.800 -0.339 0.000 2.653 209 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.212 209 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.212 209 G C 1.072 176.040 174.900 0.114 0.000 1.138 209 G CA 0.588 45.772 45.100 0.140 0.000 0.782 209 G HN 0.713 nan 8.290 nan 0.000 0.535 210 N N 0.073 118.652 118.700 -0.202 0.000 2.396 210 N HA 0.027 4.766 4.740 -0.002 0.000 0.180 210 N C 2.038 177.348 175.510 -0.334 0.000 1.028 210 N CA 0.306 52.983 53.050 -0.621 0.000 0.893 210 N CB -0.102 37.747 38.487 -1.063 0.000 0.967 210 N HN 0.322 nan 8.380 nan 0.000 0.440 211 L N -0.574 120.431 121.223 -0.364 0.000 2.027 211 L HA -0.073 4.266 4.340 -0.002 0.000 0.206 211 L C 0.024 176.637 176.870 -0.427 0.000 1.074 211 L CA 0.850 55.273 54.840 -0.695 0.000 0.745 211 L CB -0.394 41.191 42.059 -0.791 0.000 0.898 211 L HN 0.152 nan 8.230 nan 0.000 0.433 212 Y N 0.442 120.677 120.300 -0.109 0.000 2.584 212 Y HA 0.111 4.660 4.550 -0.002 0.000 0.351 212 Y C 0.076 175.918 175.900 -0.096 0.000 1.030 212 Y CA -0.815 57.204 58.100 -0.135 0.000 1.332 212 Y CB -0.152 38.183 38.460 -0.208 0.000 1.148 212 Y HN -0.039 nan 8.280 nan 0.000 0.528 213 D N 3.431 123.831 120.400 -0.001 0.000 2.428 213 D HA 0.185 4.824 4.640 -0.002 0.000 0.221 213 D C 0.399 176.523 176.300 -0.293 0.000 1.123 213 D CA -0.500 53.474 54.000 -0.045 0.000 0.869 213 D CB 0.869 41.739 40.800 0.117 0.000 1.032 213 D HN 0.754 nan 8.370 nan 0.000 0.506 214 G N 2.661 111.049 108.800 -0.686 0.000 3.636 214 G HA2 0.204 4.163 3.960 -0.002 0.000 0.260 214 G HA3 0.204 4.163 3.960 -0.002 0.000 0.260 214 G C 0.729 175.366 174.900 -0.438 0.000 1.014 214 G CA -0.406 44.394 45.100 -0.501 0.000 1.797 214 G HN 0.412 nan 8.290 nan 0.000 0.637 215 S N -0.073 115.506 115.700 -0.203 0.000 2.452 215 S HA -0.040 4.429 4.470 -0.002 0.000 0.225 215 S C 2.534 177.150 174.600 0.027 0.000 1.057 215 S CA 0.325 58.544 58.200 0.031 0.000 0.949 215 S CB 0.139 63.418 63.200 0.132 0.000 0.836 215 S HN 0.265 nan 8.310 nan 0.000 0.518 216 V N 2.679 122.578 119.914 -0.025 0.000 2.343 216 V HA -0.128 3.991 4.120 -0.002 0.000 0.247 216 V C 2.284 178.394 176.094 0.027 0.000 1.051 216 V CA 1.415 63.703 62.300 -0.020 0.000 1.036 216 V CB -0.741 31.018 31.823 -0.107 0.000 0.654 216 V HN 0.324 nan 8.190 nan 0.000 0.451 217 L N 1.232 122.447 121.223 -0.014 0.000 1.976 217 L HA -0.066 4.273 4.340 -0.002 0.000 0.209 217 L C 2.548 179.459 176.870 0.067 0.000 1.071 217 L CA 2.437 57.297 54.840 0.032 0.000 0.746 217 L CB -1.287 40.769 42.059 -0.004 0.000 0.890 217 L HN 0.207 nan 8.230 nan 0.000 0.432 218 A N -1.313 121.541 122.820 0.057 0.000 1.903 218 A HA -0.310 4.009 4.320 -0.002 0.000 0.219 218 A C 2.511 180.150 177.584 0.092 0.000 1.191 218 A CA 2.582 54.676 52.037 0.094 0.000 0.638 218 A CB -1.377 17.717 19.000 0.156 0.000 0.823 218 A HN 0.616 nan 8.150 nan 0.000 0.451 219 S N -2.145 113.614 115.700 0.099 0.000 2.343 219 S HA -0.189 4.280 4.470 -0.002 0.000 0.212 219 S C 1.891 176.543 174.600 0.087 0.000 1.033 219 S CA 1.454 59.710 58.200 0.094 0.000 1.004 219 S CB -0.712 62.546 63.200 0.098 0.000 0.977 219 S HN 0.667 nan 8.310 nan 0.000 0.427 220 Y N 1.795 122.090 120.300 -0.007 0.000 2.283 220 Y HA -0.112 4.437 4.550 -0.002 0.000 0.285 220 Y C 2.019 177.913 175.900 -0.011 0.000 1.176 220 Y CA 1.626 59.715 58.100 -0.019 0.000 1.229 220 Y CB -0.757 37.677 38.460 -0.043 0.000 0.975 220 Y HN 0.350 nan 8.280 nan 0.000 0.537 221 G N -1.266 107.474 108.800 -0.100 0.000 2.719 221 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.211 221 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.211 221 G C 0.231 175.066 174.900 -0.107 0.000 1.140 221 G CA 0.393 45.398 45.100 -0.159 0.000 0.790 221 G HN 0.433 nan 8.290 nan 0.000 0.529 222 N N -1.227 117.446 118.700 -0.046 0.000 2.862 222 N HA -0.171 4.568 4.740 -0.002 0.000 0.246 222 N C -0.422 175.090 175.510 0.004 0.000 1.101 222 N CA 0.781 53.821 53.050 -0.017 0.000 0.679 222 N CB -1.568 36.893 38.487 -0.043 0.000 0.986 222 N HN 0.879 nan 8.380 nan 0.000 0.557 223 V N -1.992 117.938 119.914 0.027 0.000 3.078 223 V HA 0.733 4.852 4.120 -0.002 0.000 0.311 223 V C 0.513 176.654 176.094 0.078 0.000 1.138 223 V CA -1.173 61.149 62.300 0.036 0.000 1.007 223 V CB 1.940 33.772 31.823 0.014 0.000 1.045 223 V HN 0.134 nan 8.190 nan 0.000 0.432 224 I N 2.165 122.787 120.570 0.087 0.000 2.396 224 I HA 0.558 4.727 4.170 -0.002 0.000 0.292 224 I C -0.474 175.730 176.117 0.146 0.000 0.999 224 I CA -0.713 60.665 61.300 0.130 0.000 1.310 224 I CB 1.727 39.792 38.000 0.109 0.000 1.404 224 I HN 0.444 nan 8.210 nan 0.000 0.496 225 V N 7.475 127.519 119.914 0.216 0.000 2.555 225 V HA 0.485 4.604 4.120 -0.002 0.000 0.302 225 V C -0.139 176.159 176.094 0.341 0.000 1.038 225 V CA -0.514 61.932 62.300 0.242 0.000 0.887 225 V CB 2.107 34.032 31.823 0.169 0.000 0.991 225 V HN 0.460 nan 8.190 nan 0.000 0.434 226 I N 3.938 124.693 120.570 0.308 0.000 2.439 226 I HA 0.363 4.532 4.170 -0.002 0.000 0.283 226 I C 0.182 176.472 176.117 0.288 0.000 1.023 226 I CA -0.375 61.100 61.300 0.292 0.000 1.100 226 I CB 2.204 40.302 38.000 0.164 0.000 1.238 226 I HN 0.699 nan 8.210 nan 0.000 0.445 227 T N 3.589 118.353 114.554 0.349 0.000 2.806 227 T HA 0.686 5.035 4.350 -0.002 0.000 0.290 227 T C -0.265 174.565 174.700 0.216 0.000 0.966 227 T CA -0.570 61.708 62.100 0.295 0.000 1.060 227 T CB 1.711 70.789 68.868 0.350 0.000 0.927 227 T HN 0.196 nan 8.240 nan 0.000 0.485 228 V N 3.082 123.090 119.914 0.157 0.000 2.881 228 V HA 0.563 4.683 4.120 -0.002 0.000 0.316 228 V C -0.267 175.969 176.094 0.237 0.000 1.070 228 V CA -1.126 61.255 62.300 0.134 0.000 0.976 228 V CB 2.066 33.895 31.823 0.011 0.000 1.038 228 V HN 0.901 nan 8.190 nan 0.000 0.446 229 N N 1.673 120.542 118.700 0.281 0.000 2.321 229 N HA 0.662 5.401 4.740 -0.002 0.000 0.299 229 N C -1.389 174.367 175.510 0.410 0.000 1.048 229 N CA -0.315 52.892 53.050 0.261 0.000 0.836 229 N CB 1.929 40.529 38.487 0.188 0.000 1.269 229 N HN 0.712 nan 8.380 nan 0.000 0.486 230 Y N -1.465 118.969 120.300 0.224 0.000 2.597 230 Y HA 0.527 5.076 4.550 -0.002 0.000 0.340 230 Y C -0.107 175.853 175.900 0.100 0.000 1.097 230 Y CA -1.313 56.891 58.100 0.173 0.000 1.037 230 Y CB 0.796 39.349 38.460 0.156 0.000 1.305 230 Y HN 0.176 nan 8.280 nan 0.000 0.463 231 R N 2.472 123.002 120.500 0.049 0.000 2.504 231 R HA 0.235 4.574 4.340 -0.002 0.000 0.291 231 R C -0.555 175.659 176.300 -0.143 0.000 0.974 231 R CA 0.409 56.447 56.100 -0.105 0.000 1.077 231 R CB 0.017 30.231 30.300 -0.144 0.000 0.926 231 R HN 0.687 nan 8.270 nan 0.000 0.407 232 L N 1.561 122.717 121.223 -0.112 0.000 2.464 232 L HA 0.529 4.868 4.340 -0.002 0.000 0.264 232 L C 1.526 178.455 176.870 0.100 0.000 1.062 232 L CA -0.755 54.121 54.840 0.060 0.000 0.935 232 L CB 0.134 42.209 42.059 0.027 0.000 1.603 232 L HN 0.831 nan 8.230 nan 0.000 0.528 233 G N 0.033 108.969 108.800 0.225 0.000 2.596 233 G HA2 -0.294 3.666 3.960 -0.002 0.000 0.334 233 G HA3 -0.294 3.666 3.960 -0.002 0.000 0.334 233 G C 0.902 175.833 174.900 0.052 0.000 1.351 233 G CA 0.715 45.914 45.100 0.164 0.000 0.965 233 G HN 0.481 nan 8.290 nan 0.000 0.533 234 V N 0.732 120.508 119.914 -0.230 0.000 2.287 234 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 234 V C 3.018 179.064 176.094 -0.081 0.000 1.053 234 V CA 2.565 64.594 62.300 -0.452 0.000 1.027 234 V CB -0.996 30.561 31.823 -0.443 0.000 0.646 234 V HN 0.546 nan 8.190 nan 0.000 0.447 235 L N 0.782 121.920 121.223 -0.142 0.000 2.089 235 L HA -0.173 4.167 4.340 -0.002 0.000 0.213 235 L C 2.483 179.225 176.870 -0.213 0.000 1.079 235 L CA 1.926 56.591 54.840 -0.291 0.000 0.758 235 L CB -1.024 40.861 42.059 -0.290 0.000 0.891 235 L HN 0.539 nan 8.230 nan 0.000 0.433 236 G N -1.681 107.012 108.800 -0.177 0.000 2.595 236 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.213 236 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.213 236 G C 0.912 175.436 174.900 -0.626 0.000 1.141 236 G CA 0.009 44.854 45.100 -0.425 0.000 0.806 236 G HN 0.318 nan 8.290 nan 0.000 0.530 237 F N -0.196 119.872 119.950 0.196 0.000 2.781 237 F HA 0.445 4.971 4.527 -0.002 0.000 0.322 237 F C 0.538 176.455 175.800 0.195 0.000 1.108 237 F CA -0.964 57.099 58.000 0.106 0.000 1.179 237 F CB 0.377 39.380 39.000 0.005 0.000 1.072 237 F HN -0.101 nan 8.300 nan 0.000 0.545 238 L N 1.654 123.136 121.223 0.432 0.000 2.534 238 L HA 0.258 4.597 4.340 -0.002 0.000 0.271 238 L C 0.313 177.361 176.870 0.297 0.000 1.178 238 L CA 0.400 55.483 54.840 0.405 0.000 0.907 238 L CB 0.506 42.743 42.059 0.298 0.000 1.164 238 L HN 0.182 nan 8.230 nan 0.000 0.482 239 S N 1.827 117.656 115.700 0.214 0.000 2.599 239 S HA 0.511 4.980 4.470 -0.002 0.000 0.294 239 S C 0.596 175.242 174.600 0.076 0.000 1.094 239 S CA -0.064 58.196 58.200 0.099 0.000 0.931 239 S CB 1.896 65.119 63.200 0.038 0.000 1.093 239 S HN 0.751 nan 8.310 nan 0.000 0.488 240 T N -0.129 114.443 114.554 0.031 0.000 3.069 240 T HA 0.436 4.785 4.350 -0.002 0.000 0.252 240 T C 1.451 176.158 174.700 0.013 0.000 1.053 240 T CA 0.678 62.788 62.100 0.016 0.000 0.964 240 T CB 0.056 68.918 68.868 -0.010 0.000 1.005 240 T HN 1.663 nan 8.240 nan 0.000 0.532 241 G N 2.257 111.065 108.800 0.014 0.000 2.299 241 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.237 241 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.237 241 G C 0.014 174.917 174.900 0.005 0.000 1.027 241 G CA 0.446 45.550 45.100 0.006 0.000 0.619 241 G HN 0.846 nan 8.290 nan 0.000 0.513 242 D N -1.052 119.352 120.400 0.006 0.000 2.636 242 D HA 0.560 5.199 4.640 -0.002 0.000 0.236 242 D C 1.316 177.625 176.300 0.014 0.000 1.176 242 D CA 0.046 54.051 54.000 0.009 0.000 1.081 242 D CB -0.339 40.466 40.800 0.007 0.000 1.213 242 D HN -0.010 nan 8.370 nan 0.000 0.633 243 Q N -0.514 119.297 119.800 0.018 0.000 2.230 243 Q HA 0.159 4.498 4.340 -0.002 0.000 0.202 243 Q C 1.891 177.911 176.000 0.033 0.000 0.963 243 Q CA 1.864 57.684 55.803 0.028 0.000 0.866 243 Q CB -0.799 27.956 28.738 0.028 0.000 0.931 243 Q HN 0.534 nan 8.270 nan 0.000 0.452 244 A N 0.034 122.865 122.820 0.018 0.000 1.915 244 A HA 0.032 4.351 4.320 -0.002 0.000 0.220 244 A C 0.960 178.555 177.584 0.018 0.000 1.198 244 A CA 1.688 53.728 52.037 0.005 0.000 0.647 244 A CB -0.603 18.386 19.000 -0.019 0.000 0.825 244 A HN 0.448 nan 8.150 nan 0.000 0.456 245 A N -1.679 121.163 122.820 0.036 0.000 2.442 245 A HA 0.606 4.925 4.320 -0.002 0.000 0.284 245 A C -0.016 177.630 177.584 0.104 0.000 1.058 245 A CA -0.523 51.588 52.037 0.123 0.000 0.738 245 A CB 0.899 19.917 19.000 0.031 0.000 1.242 245 A HN 0.221 nan 8.150 nan 0.000 0.421 246 K N 2.055 122.515 120.400 0.101 0.000 2.500 246 K HA 0.325 4.644 4.320 -0.002 0.000 0.206 246 K C 1.267 177.695 176.600 -0.287 0.000 1.034 246 K CA 0.431 56.684 56.287 -0.057 0.000 1.179 246 K CB 0.256 32.736 32.500 -0.034 0.000 0.884 246 K HN 1.316 nan 8.250 nan 0.000 0.493 247 G N 2.621 111.139 108.800 -0.470 0.000 2.564 247 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.309 247 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.309 247 G C 0.134 174.424 174.900 -1.016 0.000 1.320 247 G CA 0.227 44.856 45.100 -0.786 0.000 0.941 247 G HN 0.555 nan 8.290 nan 0.000 0.543 248 N N -1.963 116.479 118.700 -0.428 0.000 2.681 248 N HA -0.232 4.507 4.740 -0.002 0.000 0.250 248 N C 0.931 176.239 175.510 -0.336 0.000 1.133 248 N CA 1.881 54.790 53.050 -0.236 0.000 0.732 248 N CB -1.191 37.153 38.487 -0.237 0.000 1.107 248 N HN 0.616 nan 8.380 nan 0.000 0.559 249 Y N -0.017 120.181 120.300 -0.171 0.000 2.145 249 Y HA -0.045 4.504 4.550 -0.002 0.000 0.286 249 Y C 2.635 178.394 175.900 -0.236 0.000 1.145 249 Y CA 1.514 59.499 58.100 -0.192 0.000 1.148 249 Y CB -0.792 37.556 38.460 -0.187 0.000 0.981 249 Y HN 0.234 nan 8.280 nan 0.000 0.507 250 G N -0.215 108.358 108.800 -0.379 0.000 2.448 250 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.219 250 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.219 250 G C 1.714 176.622 174.900 0.014 0.000 1.127 250 G CA 0.787 45.794 45.100 -0.154 0.000 0.766 250 G HN 0.358 nan 8.290 nan 0.000 0.552 251 L N -0.390 120.842 121.223 0.015 0.000 2.072 251 L HA 0.066 4.405 4.340 -0.002 0.000 0.205 251 L C 2.849 179.692 176.870 -0.046 0.000 1.079 251 L CA 0.516 55.342 54.840 -0.023 0.000 0.752 251 L CB -0.275 41.770 42.059 -0.023 0.000 0.906 251 L HN 0.199 nan 8.230 nan 0.000 0.436 252 L N -0.636 120.565 121.223 -0.037 0.000 2.141 252 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 252 L C 2.194 179.107 176.870 0.071 0.000 1.094 252 L CA 0.887 55.728 54.840 0.002 0.000 0.763 252 L CB -0.550 41.512 42.059 0.005 0.000 0.908 252 L HN 0.265 nan 8.230 nan 0.000 0.437 253 D N 0.221 120.675 120.400 0.089 0.000 2.097 253 D HA -0.174 4.465 4.640 -0.002 0.000 0.195 253 D C 2.383 178.787 176.300 0.175 0.000 0.989 253 D CA 1.246 55.364 54.000 0.197 0.000 0.827 253 D CB -0.187 40.754 40.800 0.235 0.000 0.966 253 D HN 0.266 nan 8.370 nan 0.000 0.456 254 L N 0.606 121.836 121.223 0.012 0.000 2.079 254 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 254 L C 2.521 179.346 176.870 -0.075 0.000 1.081 254 L CA 0.725 55.492 54.840 -0.122 0.000 0.752 254 L CB -0.295 41.602 42.059 -0.270 0.000 0.896 254 L HN 0.057 nan 8.230 nan 0.000 0.433 255 I N -0.752 119.822 120.570 0.006 0.000 2.353 255 I HA -0.246 3.924 4.170 -0.002 0.000 0.248 255 I C 2.619 178.802 176.117 0.109 0.000 1.119 255 I CA 0.739 62.080 61.300 0.068 0.000 1.417 255 I CB -0.242 37.832 38.000 0.122 0.000 1.078 255 I HN 0.289 nan 8.210 nan 0.000 0.421 256 Q N 1.743 121.633 119.800 0.150 0.000 2.135 256 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 256 Q C 2.138 178.276 176.000 0.230 0.000 0.981 256 Q CA 2.283 58.228 55.803 0.236 0.000 0.856 256 Q CB -0.355 28.564 28.738 0.301 0.000 0.902 256 Q HN 0.485 nan 8.270 nan 0.000 0.425 257 A N 0.034 122.829 122.820 -0.041 0.000 1.902 257 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 257 A C 2.133 179.707 177.584 -0.016 0.000 1.181 257 A CA 1.424 53.223 52.037 -0.398 0.000 0.623 257 A CB -0.715 17.788 19.000 -0.828 0.000 0.818 257 A HN 0.450 nan 8.150 nan 0.000 0.443 258 L N -1.129 120.101 121.223 0.013 0.000 2.093 258 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 258 L C 2.884 179.843 176.870 0.147 0.000 1.085 258 L CA 0.906 55.794 54.840 0.080 0.000 0.755 258 L CB -0.514 41.591 42.059 0.077 0.000 0.904 258 L HN 0.324 nan 8.230 nan 0.000 0.435 259 R N -0.591 120.013 120.500 0.173 0.000 2.062 259 R HA -0.215 4.124 4.340 -0.002 0.000 0.231 259 R C 1.998 178.411 176.300 0.189 0.000 1.136 259 R CA 1.818 58.018 56.100 0.167 0.000 0.948 259 R CB -0.988 29.422 30.300 0.183 0.000 0.845 259 R HN 0.420 nan 8.270 nan 0.000 0.430 260 W N 2.114 123.485 121.300 0.119 0.000 2.318 260 W HA -0.254 4.405 4.660 -0.002 0.000 0.313 260 W C 2.068 178.634 176.519 0.079 0.000 1.221 260 W CA 2.439 59.884 57.345 0.167 0.000 1.266 260 W CB -0.381 29.220 29.460 0.235 0.000 1.150 260 W HN 0.040 nan 8.180 nan 0.000 0.496 261 T N -0.800 113.990 114.554 0.394 0.000 2.674 261 T HA -0.269 4.080 4.350 -0.002 0.000 0.265 261 T C 1.893 176.566 174.700 -0.045 0.000 1.039 261 T CA 1.883 64.105 62.100 0.204 0.000 1.150 261 T CB -1.056 67.927 68.868 0.191 0.000 0.864 261 T HN 0.160 nan 8.240 nan 0.000 0.427 262 S N 0.525 116.221 115.700 -0.006 0.000 2.440 262 S HA -0.140 4.329 4.470 -0.002 0.000 0.238 262 S C 1.897 176.401 174.600 -0.159 0.000 1.010 262 S CA 1.245 59.414 58.200 -0.053 0.000 0.972 262 S CB -0.291 62.913 63.200 0.006 0.000 0.774 262 S HN 0.584 nan 8.310 nan 0.000 0.501 263 E N -0.267 119.788 120.200 -0.242 0.000 2.244 263 E HA 0.108 4.457 4.350 -0.002 0.000 0.196 263 E C 1.293 177.533 176.600 -0.601 0.000 0.939 263 E CA 0.570 56.760 56.400 -0.351 0.000 0.884 263 E CB 0.023 29.549 29.700 -0.290 0.000 0.850 263 E HN 0.444 nan 8.360 nan 0.000 0.481 264 N N 0.341 118.604 118.700 -0.728 0.000 2.294 264 N HA 0.039 4.778 4.740 -0.002 0.000 0.186 264 N C 1.300 176.518 175.510 -0.486 0.000 1.107 264 N CA 0.042 52.608 53.050 -0.808 0.000 0.884 264 N CB 0.305 38.181 38.487 -1.019 0.000 1.030 264 N HN -0.022 nan 8.380 nan 0.000 0.482 265 I N 1.159 121.497 120.570 -0.387 0.000 2.850 265 I HA -0.040 4.129 4.170 -0.002 0.000 0.266 265 I C 1.843 177.924 176.117 -0.059 0.000 1.257 265 I CA 0.558 61.758 61.300 -0.167 0.000 1.465 265 I CB -0.642 37.291 38.000 -0.110 0.000 1.091 265 I HN 0.180 nan 8.210 nan 0.000 0.467 266 G N -0.070 108.565 108.800 -0.274 0.000 2.418 266 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 266 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 266 G C 1.332 176.200 174.900 -0.054 0.000 1.158 266 G CA 0.519 45.475 45.100 -0.240 0.000 0.771 266 G HN 0.380 nan 8.290 nan 0.000 0.545 267 F N 0.124 120.130 119.950 0.093 0.000 2.494 267 F HA 0.184 4.710 4.527 -0.002 0.000 0.298 267 F C 1.577 177.353 175.800 -0.039 0.000 1.106 267 F CA -0.129 57.877 58.000 0.009 0.000 1.452 267 F CB -0.648 38.309 39.000 -0.071 0.000 1.085 267 F HN 0.137 nan 8.300 nan 0.000 0.569 268 F N -1.003 118.991 119.950 0.074 0.000 2.653 268 F HA 0.422 4.948 4.527 -0.002 0.000 0.304 268 F C 1.783 177.602 175.800 0.032 0.000 1.092 268 F CA 0.324 58.335 58.000 0.019 0.000 1.279 268 F CB 0.303 39.258 39.000 -0.074 0.000 1.044 268 F HN 0.031 nan 8.300 nan 0.000 0.564 269 G N 0.480 109.395 108.800 0.191 0.000 2.176 269 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.232 269 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.232 269 G C 0.609 175.561 174.900 0.087 0.000 0.986 269 G CA -0.343 44.828 45.100 0.117 0.000 0.643 269 G HN 0.662 nan 8.290 nan 0.000 0.522 270 G N -0.341 108.512 108.800 0.090 0.000 2.539 270 G HA2 0.455 4.414 3.960 -0.002 0.000 0.258 270 G HA3 0.455 4.414 3.960 -0.002 0.000 0.258 270 G C -0.606 174.292 174.900 -0.002 0.000 1.202 270 G CA 0.465 45.589 45.100 0.039 0.000 0.851 270 G HN 0.289 nan 8.290 nan 0.000 0.556 271 D N 1.210 121.605 120.400 -0.008 0.000 2.473 271 D HA 0.274 4.913 4.640 -0.002 0.000 0.226 271 D C -1.156 175.126 176.300 -0.030 0.000 1.089 271 D CA -2.400 51.586 54.000 -0.025 0.000 0.883 271 D CB 1.670 42.458 40.800 -0.021 0.000 1.029 271 D HN 0.082 nan 8.370 nan 0.000 0.517 272 P HA -0.079 nan 4.420 nan 0.000 0.234 272 P C 0.957 178.242 177.300 -0.026 0.000 1.162 272 P CA 0.468 63.542 63.100 -0.044 0.000 0.759 272 P CB 0.341 31.990 31.700 -0.086 0.000 0.813 273 L N -1.201 120.004 121.223 -0.031 0.000 2.640 273 L HA 0.216 4.555 4.340 -0.002 0.000 0.230 273 L C 1.265 178.117 176.870 -0.030 0.000 1.123 273 L CA 0.156 54.976 54.840 -0.033 0.000 0.900 273 L CB 0.089 42.123 42.059 -0.042 0.000 1.146 273 L HN -0.163 nan 8.230 nan 0.000 0.484 274 R N 0.583 121.071 120.500 -0.020 0.000 2.638 274 R HA 0.382 4.721 4.340 -0.002 0.000 0.269 274 R C -0.752 175.546 176.300 -0.003 0.000 1.393 274 R CA -0.160 55.922 56.100 -0.030 0.000 1.531 274 R CB 0.901 31.170 30.300 -0.052 0.000 1.327 274 R HN 0.103 nan 8.270 nan 0.000 0.709 275 I N 1.093 121.693 120.570 0.049 0.000 2.325 275 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 275 I C 0.119 176.320 176.117 0.141 0.000 1.019 275 I CA -0.137 61.219 61.300 0.094 0.000 1.302 275 I CB 1.818 39.902 38.000 0.141 0.000 1.401 275 I HN -0.001 nan 8.210 nan 0.000 0.485 276 T N 6.131 120.741 114.554 0.092 0.000 2.791 276 T HA 0.369 4.719 4.350 -0.002 0.000 0.288 276 T C -0.132 174.644 174.700 0.127 0.000 0.999 276 T CA -0.577 61.589 62.100 0.110 0.000 0.952 276 T CB 1.252 70.127 68.868 0.012 0.000 0.938 276 T HN 0.389 nan 8.240 nan 0.000 0.444 277 V N 2.805 122.768 119.914 0.082 0.000 2.465 277 V HA 0.873 4.992 4.120 -0.002 0.000 0.279 277 V C -0.446 175.766 176.094 0.198 0.000 1.045 277 V CA -0.970 61.346 62.300 0.025 0.000 0.938 277 V CB -0.070 31.513 31.823 -0.399 0.000 0.986 277 V HN 0.813 nan 8.190 nan 0.000 0.467 278 F N 1.825 121.755 119.950 -0.032 0.000 2.613 278 F HA 1.067 5.593 4.527 -0.002 0.000 0.314 278 F C 0.052 175.815 175.800 -0.062 0.000 1.075 278 F CA -0.468 57.551 58.000 0.031 0.000 0.945 278 F CB 2.147 41.262 39.000 0.192 0.000 1.310 278 F HN 0.952 nan 8.300 nan 0.000 0.467 279 G N 0.292 109.008 108.800 -0.139 0.000 2.576 279 G HA2 0.466 4.425 3.960 -0.002 0.000 0.290 279 G HA3 0.466 4.425 3.960 -0.002 0.000 0.290 279 G C -2.298 172.576 174.900 -0.042 0.000 1.442 279 G CA -0.849 43.963 45.100 -0.479 0.000 0.792 279 G HN 0.818 nan 8.290 nan 0.000 0.491 280 S N -0.855 114.840 115.700 -0.008 0.000 2.503 280 S HA 0.720 5.189 4.470 -0.002 0.000 0.301 280 S C 1.094 175.760 174.600 0.110 0.000 1.087 280 S CA 1.263 59.559 58.200 0.160 0.000 1.042 280 S CB 0.840 64.211 63.200 0.285 0.000 1.043 280 S HN 2.589 nan 8.310 nan 0.000 0.489 281 G N 3.551 112.498 108.800 0.244 0.000 2.634 281 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.309 281 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.309 281 G C 1.253 176.165 174.900 0.021 0.000 1.265 281 G CA 0.630 45.901 45.100 0.285 0.000 0.998 281 G HN 1.796 nan 8.290 nan 0.000 0.551 282 A N -0.434 122.301 122.820 -0.142 0.000 2.009 282 A HA 0.047 4.366 4.320 -0.002 0.000 0.222 282 A C 2.981 180.396 177.584 -0.282 0.000 1.175 282 A CA 3.175 54.974 52.037 -0.398 0.000 0.651 282 A CB -1.258 17.342 19.000 -0.666 0.000 0.815 282 A HN 2.217 nan 8.150 nan 0.000 0.459 283 G N -0.775 107.886 108.800 -0.231 0.000 2.414 283 G HA2 0.044 4.003 3.960 -0.002 0.000 0.215 283 G HA3 0.044 4.003 3.960 -0.002 0.000 0.215 283 G C 1.545 176.315 174.900 -0.217 0.000 1.188 283 G CA 1.102 46.034 45.100 -0.281 0.000 0.783 283 G HN 0.811 nan 8.290 nan 0.000 0.537 284 G N 0.257 108.979 108.800 -0.130 0.000 2.498 284 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.219 284 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.219 284 G C 1.988 176.848 174.900 -0.066 0.000 1.119 284 G CA 1.350 46.406 45.100 -0.074 0.000 0.766 284 G HN 0.427 nan 8.290 nan 0.000 0.552 285 S N -0.493 115.170 115.700 -0.062 0.000 2.371 285 S HA -0.112 4.357 4.470 -0.002 0.000 0.224 285 S C 2.487 177.066 174.600 -0.035 0.000 1.029 285 S CA 0.950 59.134 58.200 -0.027 0.000 0.978 285 S CB -0.319 62.885 63.200 0.007 0.000 0.833 285 S HN 0.557 nan 8.310 nan 0.000 0.466 286 C N 1.179 120.443 119.300 -0.061 0.000 2.436 286 C HA -0.018 4.441 4.460 -0.002 0.000 0.277 286 C C 2.618 177.527 174.990 -0.135 0.000 1.241 286 C CA 0.342 59.300 59.018 -0.100 0.000 1.721 286 C CB -1.383 26.245 27.740 -0.187 0.000 2.043 286 C HN 0.391 nan 8.230 nan 0.000 0.472 287 V N 1.539 121.353 119.914 -0.165 0.000 2.250 287 V HA -0.348 3.771 4.120 -0.002 0.000 0.253 287 V C 2.058 178.085 176.094 -0.110 0.000 1.065 287 V CA 2.668 64.867 62.300 -0.169 0.000 1.039 287 V CB -0.985 30.756 31.823 -0.136 0.000 0.647 287 V HN 0.594 nan 8.190 nan 0.000 0.446 288 N N -0.498 118.152 118.700 -0.085 0.000 2.084 288 N HA -0.109 4.630 4.740 -0.002 0.000 0.190 288 N C 1.770 177.249 175.510 -0.051 0.000 1.030 288 N CA 1.204 54.214 53.050 -0.066 0.000 0.849 288 N CB -0.207 38.245 38.487 -0.058 0.000 1.012 288 N HN 0.377 nan 8.380 nan 0.000 0.423 289 L N 0.632 121.826 121.223 -0.049 0.000 2.083 289 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 289 L C 2.038 178.901 176.870 -0.011 0.000 1.083 289 L CA 0.746 55.562 54.840 -0.039 0.000 0.752 289 L CB -0.394 41.632 42.059 -0.056 0.000 0.899 289 L HN 0.269 nan 8.230 nan 0.000 0.433 290 L N -0.299 120.915 121.223 -0.015 0.000 2.079 290 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 290 L C 2.637 179.612 176.870 0.174 0.000 1.081 290 L CA 1.946 56.821 54.840 0.058 0.000 0.752 290 L CB -0.955 41.101 42.059 -0.005 0.000 0.896 290 L HN 0.487 nan 8.230 nan 0.000 0.433 291 T N -3.208 111.409 114.554 0.106 0.000 3.118 291 T HA 0.009 4.358 4.350 -0.002 0.000 0.260 291 T C 1.536 176.319 174.700 0.138 0.000 1.139 291 T CA 0.460 62.592 62.100 0.052 0.000 1.085 291 T CB -0.087 68.632 68.868 -0.248 0.000 0.934 291 T HN 0.263 nan 8.240 nan 0.000 0.518 292 L N 0.398 121.680 121.223 0.098 0.000 2.590 292 L HA 0.332 4.671 4.340 -0.002 0.000 0.227 292 L C 1.329 178.275 176.870 0.126 0.000 1.099 292 L CA -0.232 54.673 54.840 0.108 0.000 0.872 292 L CB 0.231 42.315 42.059 0.041 0.000 1.088 292 L HN 0.183 nan 8.230 nan 0.000 0.479 293 S N -0.664 115.110 115.700 0.122 0.000 2.537 293 S HA 0.083 4.552 4.470 -0.002 0.000 0.275 293 S C 1.093 175.808 174.600 0.192 0.000 1.272 293 S CA -0.494 57.779 58.200 0.120 0.000 1.050 293 S CB 0.737 63.965 63.200 0.047 0.000 0.961 293 S HN 0.508 nan 8.310 nan 0.000 0.496 294 H N 3.540 122.740 119.070 0.217 0.000 2.546 294 H HA 0.057 4.612 4.556 -0.002 0.000 0.277 294 H C 0.745 176.188 175.328 0.191 0.000 1.004 294 H CA 1.355 57.508 56.048 0.175 0.000 1.231 294 H CB -0.397 29.440 29.762 0.124 0.000 1.382 294 H HN 0.696 nan 8.280 nan 0.000 0.580 295 Y N 0.957 121.038 120.300 -0.365 0.000 2.574 295 Y HA 0.089 4.638 4.550 -0.002 0.000 0.294 295 Y C 0.738 176.636 175.900 -0.005 0.000 1.142 295 Y CA 0.526 58.486 58.100 -0.233 0.000 1.314 295 Y CB 0.184 38.507 38.460 -0.230 0.000 0.991 295 Y HN 0.162 nan 8.280 nan 0.000 0.555 296 S N 2.147 117.967 115.700 0.199 0.000 2.592 296 S HA 0.107 4.576 4.470 -0.002 0.000 0.305 296 S C 0.211 174.889 174.600 0.130 0.000 1.118 296 S CA -0.850 57.485 58.200 0.226 0.000 1.075 296 S CB -0.081 63.330 63.200 0.352 0.000 1.107 296 S HN 0.272 nan 8.310 nan 0.000 0.503 307 G N 2.366 111.065 108.800 -0.168 0.000 2.268 307 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.240 307 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.240 307 G C 0.646 175.512 174.900 -0.057 0.000 1.010 307 G CA 0.316 45.350 45.100 -0.110 0.000 0.618 307 G HN 0.585 nan 8.290 nan 0.000 0.516 308 L N 1.004 122.209 121.223 -0.030 0.000 1.944 308 L HA 0.315 4.654 4.340 -0.002 0.000 0.218 308 L C 1.268 178.255 176.870 0.195 0.000 1.075 308 L CA 2.777 57.677 54.840 0.100 0.000 0.767 308 L CB -0.766 41.411 42.059 0.196 0.000 0.890 308 L HN 0.795 nan 8.230 nan 0.000 0.434 309 F N -3.492 116.517 119.950 0.098 0.000 2.563 309 F HA 0.615 5.141 4.527 -0.002 0.000 0.316 309 F C 0.628 176.515 175.800 0.145 0.000 1.076 309 F CA -0.889 57.178 58.000 0.112 0.000 0.921 309 F CB 1.043 40.124 39.000 0.135 0.000 1.209 309 F HN -0.129 nan 8.300 nan 0.000 0.462 310 Q N 0.911 120.833 119.800 0.202 0.000 2.396 310 Q HA 0.359 4.698 4.340 -0.002 0.000 0.220 310 Q C -0.255 175.871 176.000 0.210 0.000 0.900 310 Q CA 0.728 56.575 55.803 0.075 0.000 0.925 310 Q CB 0.398 29.129 28.738 -0.013 0.000 1.065 310 Q HN 0.676 nan 8.270 nan 0.000 0.535 311 R N -0.697 119.986 120.500 0.306 0.000 2.867 311 R HA 0.882 5.221 4.340 -0.002 0.000 0.268 311 R C -1.308 175.220 176.300 0.379 0.000 1.014 311 R CA -0.879 55.378 56.100 0.262 0.000 0.946 311 R CB 1.886 32.136 30.300 -0.083 0.000 1.208 311 R HN -0.004 nan 8.270 nan 0.000 0.477 312 A N 1.469 124.489 122.820 0.333 0.000 2.520 312 A HA 0.674 4.993 4.320 -0.002 0.000 0.298 312 A C -1.143 176.510 177.584 0.114 0.000 1.051 312 A CA -0.681 51.474 52.037 0.197 0.000 0.690 312 A CB 1.273 20.316 19.000 0.072 0.000 1.281 312 A HN 0.617 nan 8.150 nan 0.000 0.402 313 I N 1.842 122.459 120.570 0.078 0.000 2.439 313 I HA 0.522 4.691 4.170 -0.002 0.000 0.283 313 I C 0.259 176.414 176.117 0.064 0.000 1.023 313 I CA -0.461 60.820 61.300 -0.031 0.000 1.100 313 I CB 1.991 39.955 38.000 -0.061 0.000 1.238 313 I HN 0.741 nan 8.210 nan 0.000 0.445 314 A N 6.557 129.376 122.820 -0.002 0.000 2.394 314 A HA 0.532 4.851 4.320 -0.002 0.000 0.333 314 A C -0.356 177.271 177.584 0.071 0.000 1.397 314 A CA -0.491 51.556 52.037 0.017 0.000 0.884 314 A CB 0.234 19.204 19.000 -0.049 0.000 1.147 314 A HN 0.721 nan 8.150 nan 0.000 0.505 315 Q N 1.562 121.472 119.800 0.184 0.000 2.314 315 Q HA 0.430 4.770 4.340 -0.002 0.000 0.257 315 Q C 0.023 176.141 176.000 0.198 0.000 0.975 315 Q CA -0.337 55.629 55.803 0.270 0.000 0.933 315 Q CB 0.864 29.833 28.738 0.385 0.000 1.195 315 Q HN 0.778 nan 8.270 nan 0.000 0.426 316 S N 1.282 117.055 115.700 0.122 0.000 3.524 316 S HA -0.131 4.338 4.470 -0.002 0.000 0.377 316 S C -0.016 174.768 174.600 0.306 0.000 0.949 316 S CA 0.463 58.770 58.200 0.178 0.000 1.264 316 S CB -1.248 62.064 63.200 0.187 0.000 0.918 316 S HN 1.008 nan 8.310 nan 0.000 0.517 317 G N -0.099 108.815 108.800 0.189 0.000 2.503 317 G HA2 0.590 4.549 3.960 -0.002 0.000 0.305 317 G HA3 0.590 4.549 3.960 -0.002 0.000 0.305 317 G C -0.795 174.122 174.900 0.027 0.000 1.575 317 G CA 0.157 45.337 45.100 0.133 0.000 0.890 317 G HN 0.868 nan 8.290 nan 0.000 0.612 318 T N -1.572 112.977 114.554 -0.009 0.000 2.696 318 T HA 0.741 5.090 4.350 -0.002 0.000 0.291 318 T C 0.939 175.612 174.700 -0.046 0.000 1.095 318 T CA 0.216 62.290 62.100 -0.044 0.000 1.026 318 T CB 1.614 70.439 68.868 -0.072 0.000 1.390 318 T HN 1.660 nan 8.240 nan 0.000 0.513 319 A N -0.406 122.382 122.820 -0.054 0.000 2.308 319 A HA 0.465 4.784 4.320 -0.002 0.000 0.217 319 A C 1.693 179.242 177.584 -0.058 0.000 1.216 319 A CA -0.068 51.942 52.037 -0.045 0.000 0.864 319 A CB -0.727 18.244 19.000 -0.048 0.000 0.902 319 A HN 0.713 nan 8.150 nan 0.000 0.499 320 L N 0.471 121.638 121.223 -0.095 0.000 2.554 320 L HA 0.078 4.417 4.340 -0.002 0.000 0.225 320 L C 1.111 177.841 176.870 -0.233 0.000 1.104 320 L CA 0.188 54.950 54.840 -0.130 0.000 0.866 320 L CB -0.094 41.889 42.059 -0.128 0.000 1.047 320 L HN 0.422 nan 8.230 nan 0.000 0.468 321 S N -0.557 114.964 115.700 -0.298 0.000 2.584 321 S HA 0.011 4.480 4.470 -0.002 0.000 0.270 321 S C 1.460 175.733 174.600 -0.545 0.000 1.346 321 S CA -0.063 57.800 58.200 -0.560 0.000 1.018 321 S CB 1.257 64.027 63.200 -0.716 0.000 0.899 321 S HN 0.310 nan 8.310 nan 0.000 0.542 322 S N 0.155 115.362 115.700 -0.821 0.000 2.419 322 S HA -0.136 4.333 4.470 -0.002 0.000 0.235 322 S C 0.996 175.323 174.600 -0.455 0.000 1.019 322 S CA 0.947 58.728 58.200 -0.699 0.000 0.982 322 S CB -0.831 61.800 63.200 -0.948 0.000 0.789 322 S HN 1.018 nan 8.310 nan 0.000 0.490 323 W N 0.659 121.773 121.300 -0.310 0.000 3.194 323 W HA 0.852 5.511 4.660 -0.001 0.000 0.408 323 W C 1.318 177.793 176.519 -0.072 0.000 1.072 323 W CA -1.273 55.961 57.345 -0.186 0.000 1.953 323 W CB -0.764 28.568 29.460 -0.214 0.000 1.091 323 W HN 0.242 nan 8.180 nan 0.000 0.699 324 A N 0.165 123.108 122.820 0.205 0.000 2.030 324 A HA 0.411 4.730 4.320 -0.002 0.000 0.215 324 A C 0.472 178.115 177.584 0.097 0.000 1.164 324 A CA 0.865 53.024 52.037 0.203 0.000 0.697 324 A CB 0.001 19.041 19.000 0.068 0.000 0.827 324 A HN 0.050 nan 8.150 nan 0.000 0.457 325 V N -0.803 119.108 119.914 -0.004 0.000 3.007 325 V HA 0.516 4.635 4.120 -0.002 0.000 0.311 325 V C -0.372 175.534 176.094 -0.314 0.000 1.120 325 V CA -0.652 61.469 62.300 -0.298 0.000 0.980 325 V CB 1.939 33.412 31.823 -0.583 0.000 1.033 325 V HN 0.158 nan 8.190 nan 0.000 0.429 326 S N 1.513 116.973 115.700 -0.400 0.000 2.429 326 S HA 0.579 5.048 4.470 -0.002 0.000 0.302 326 S C -0.098 174.311 174.600 -0.318 0.000 1.115 326 S CA -0.387 57.702 58.200 -0.185 0.000 1.095 326 S CB 0.231 63.365 63.200 -0.110 0.000 0.987 326 S HN 0.475 nan 8.310 nan 0.000 0.474 327 F N 2.483 122.456 119.950 0.039 0.000 2.695 327 F HA 0.360 4.886 4.527 -0.002 0.000 0.303 327 F C 1.268 177.079 175.800 0.018 0.000 1.091 327 F CA -0.236 57.775 58.000 0.019 0.000 1.300 327 F CB 0.336 39.343 39.000 0.012 0.000 1.071 327 F HN 0.519 nan 8.300 nan 0.000 0.578 328 Q N 1.087 121.001 119.800 0.190 0.000 2.928 328 Q HA 0.167 4.506 4.340 -0.002 0.000 0.353 328 Q C -1.838 174.219 176.000 0.095 0.000 0.870 328 Q CA -1.417 54.439 55.803 0.089 0.000 0.963 328 Q CB 1.022 29.768 28.738 0.013 0.000 1.419 328 Q HN 0.017 nan 8.270 nan 0.000 0.396 329 P HA -0.186 nan 4.420 nan 0.000 0.218 329 P C 0.891 178.241 177.300 0.083 0.000 1.149 329 P CA 1.197 64.348 63.100 0.085 0.000 0.817 329 P CB 0.499 32.227 31.700 0.047 0.000 0.785 330 A N 1.166 124.003 122.820 0.028 0.000 1.840 330 A HA -0.150 4.169 4.320 -0.002 0.000 0.214 330 A C 2.467 180.031 177.584 -0.032 0.000 1.198 330 A CA 1.985 54.028 52.037 0.009 0.000 0.608 330 A CB -1.367 17.626 19.000 -0.011 0.000 0.839 330 A HN 0.130 nan 8.150 nan 0.000 0.443 331 K N -1.368 118.956 120.400 -0.128 0.000 2.052 331 K HA -0.265 4.054 4.320 -0.002 0.000 0.215 331 K C 1.694 178.124 176.600 -0.283 0.000 1.053 331 K CA 2.420 58.542 56.287 -0.274 0.000 0.934 331 K CB -0.482 31.722 32.500 -0.492 0.000 0.717 331 K HN 0.509 nan 8.250 nan 0.000 0.450 332 Y N -0.166 120.086 120.300 -0.079 0.000 2.561 332 Y HA 0.104 4.653 4.550 -0.002 0.000 0.291 332 Y C 2.164 178.081 175.900 0.028 0.000 1.141 332 Y CA 0.544 58.558 58.100 -0.144 0.000 1.303 332 Y CB -0.218 37.975 38.460 -0.445 0.000 1.015 332 Y HN 0.246 nan 8.280 nan 0.000 0.547 333 A N 0.347 123.298 122.820 0.220 0.000 1.874 333 A HA -0.096 4.223 4.320 -0.002 0.000 0.214 333 A C 2.265 179.958 177.584 0.181 0.000 1.189 333 A CA 1.001 53.215 52.037 0.295 0.000 0.615 333 A CB -0.343 18.770 19.000 0.188 0.000 0.830 333 A HN 0.315 nan 8.150 nan 0.000 0.443 334 R N -0.409 120.145 120.500 0.091 0.000 2.092 334 R HA 0.029 4.368 4.340 -0.002 0.000 0.231 334 R C 1.871 178.213 176.300 0.069 0.000 1.119 334 R CA 1.360 57.492 56.100 0.054 0.000 0.970 334 R CB -0.416 29.890 30.300 0.009 0.000 0.864 334 R HN 0.537 nan 8.270 nan 0.000 0.440 335 I N 0.973 121.593 120.570 0.083 0.000 2.394 335 I HA -0.239 3.930 4.170 -0.002 0.000 0.251 335 I C 2.328 178.534 176.117 0.148 0.000 1.136 335 I CA 0.767 62.126 61.300 0.098 0.000 1.425 335 I CB -0.187 37.877 38.000 0.107 0.000 1.079 335 I HN 0.243 nan 8.210 nan 0.000 0.425 336 L N 1.018 122.372 121.223 0.218 0.000 2.131 336 L HA -0.048 4.291 4.340 -0.002 0.000 0.206 336 L C 2.601 179.555 176.870 0.141 0.000 1.087 336 L CA 1.866 56.845 54.840 0.232 0.000 0.767 336 L CB -0.808 41.464 42.059 0.356 0.000 0.917 336 L HN 0.160 nan 8.230 nan 0.000 0.441 337 A N -0.242 122.646 122.820 0.114 0.000 1.858 337 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 337 A C 2.212 179.831 177.584 0.058 0.000 1.190 337 A CA 2.277 54.356 52.037 0.070 0.000 0.617 337 A CB -1.170 17.859 19.000 0.048 0.000 0.827 337 A HN 0.446 nan 8.150 nan 0.000 0.443 338 T N 0.154 114.741 114.554 0.056 0.000 2.665 338 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 338 T C 1.835 176.564 174.700 0.048 0.000 1.035 338 T CA 1.886 64.012 62.100 0.044 0.000 1.151 338 T CB -0.288 68.603 68.868 0.039 0.000 0.862 338 T HN 0.517 nan 8.240 nan 0.000 0.438 339 K N 0.915 121.354 120.400 0.064 0.000 2.360 339 K HA -0.021 4.298 4.320 -0.002 0.000 0.201 339 K C 1.661 178.293 176.600 0.053 0.000 1.046 339 K CA 1.009 57.333 56.287 0.062 0.000 0.945 339 K CB -0.010 32.539 32.500 0.081 0.000 0.750 339 K HN 0.419 nan 8.250 nan 0.000 0.464 340 V N -3.229 116.716 119.914 0.052 0.000 3.085 340 V HA 0.396 4.515 4.120 -0.002 0.000 0.345 340 V C 0.276 176.390 176.094 0.033 0.000 1.397 340 V CA -0.213 62.112 62.300 0.042 0.000 1.165 340 V CB -0.049 31.803 31.823 0.048 0.000 1.153 340 V HN 0.229 nan 8.190 nan 0.000 0.495 341 G N -0.190 108.628 108.800 0.031 0.000 2.392 341 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.256 341 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.256 341 G C 0.078 174.992 174.900 0.023 0.000 0.920 341 G CA 0.244 45.358 45.100 0.024 0.000 1.316 341 G HN 0.951 nan 8.290 nan 0.000 0.416 342 c N 0.916 119.530 118.600 0.024 0.000 4.480 342 c HA 0.128 4.697 4.570 -0.002 0.000 0.353 342 c C 1.150 175.249 174.090 0.015 0.000 2.012 342 c CA -0.538 55.802 56.329 0.019 0.000 1.666 342 c CB -0.526 41.998 42.510 0.023 0.000 2.739 342 c HN 0.852 nan 8.230 nan 0.000 0.571 343 N N 2.699 121.410 118.700 0.018 0.000 2.921 343 N HA 0.091 4.830 4.740 -0.002 0.000 0.325 343 N C 0.422 175.937 175.510 0.007 0.000 1.194 343 N CA 0.349 53.408 53.050 0.014 0.000 1.184 343 N CB -0.070 38.426 38.487 0.015 0.000 1.433 343 N HN 0.600 nan 8.380 nan 0.000 0.539 344 V N -1.212 118.704 119.914 0.004 0.000 3.185 344 V HA 0.197 4.316 4.120 -0.002 0.000 0.305 344 V C 1.362 177.456 176.094 -0.000 0.000 1.090 344 V CA -0.294 62.007 62.300 0.002 0.000 1.107 344 V CB 1.089 32.913 31.823 0.001 0.000 1.061 344 V HN 0.244 nan 8.190 nan 0.000 0.480 345 S N 0.216 115.915 115.700 -0.001 0.000 2.453 345 S HA -0.013 4.457 4.470 -0.002 0.000 0.231 345 S C 0.572 175.170 174.600 -0.003 0.000 1.005 345 S CA 1.113 59.311 58.200 -0.002 0.000 0.949 345 S CB -0.409 62.790 63.200 -0.002 0.000 0.774 345 S HN 1.010 nan 8.310 nan 0.000 0.510 346 D N 0.825 121.223 120.400 -0.003 0.000 2.233 346 D HA 0.280 4.919 4.640 -0.002 0.000 0.240 346 D C 1.342 177.637 176.300 -0.008 0.000 1.074 346 D CA -0.049 53.949 54.000 -0.004 0.000 0.838 346 D CB 1.446 42.245 40.800 -0.002 0.000 1.124 346 D HN 0.106 nan 8.370 nan 0.000 0.475 347 T N 0.698 115.246 114.554 -0.009 0.000 2.580 347 T HA -0.219 4.130 4.350 -0.002 0.000 0.265 347 T C 2.038 176.725 174.700 -0.023 0.000 1.063 347 T CA 1.562 63.652 62.100 -0.016 0.000 1.170 347 T CB -0.864 67.996 68.868 -0.012 0.000 0.863 347 T HN 0.227 nan 8.240 nan 0.000 0.418 348 V N 2.322 122.227 119.914 -0.014 0.000 2.363 348 V HA -0.259 3.860 4.120 -0.002 0.000 0.254 348 V C 2.802 178.886 176.094 -0.015 0.000 1.074 348 V CA 2.356 64.648 62.300 -0.013 0.000 1.069 348 V CB -0.925 30.896 31.823 -0.002 0.000 0.659 348 V HN 0.611 nan 8.190 nan 0.000 0.455 349 E N -0.487 119.706 120.200 -0.011 0.000 2.072 349 E HA -0.137 4.212 4.350 -0.002 0.000 0.190 349 E C 2.231 178.823 176.600 -0.014 0.000 0.982 349 E CA 0.992 57.387 56.400 -0.008 0.000 0.803 349 E CB -0.141 29.557 29.700 -0.004 0.000 0.755 349 E HN 0.538 nan 8.360 nan 0.000 0.453 350 L N 0.884 122.094 121.223 -0.021 0.000 2.046 350 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 350 L C 2.284 179.119 176.870 -0.059 0.000 1.077 350 L CA 0.901 55.724 54.840 -0.028 0.000 0.747 350 L CB -0.034 42.008 42.059 -0.027 0.000 0.896 350 L HN 0.030 nan 8.230 nan 0.000 0.432 351 V N -0.050 119.812 119.914 -0.087 0.000 2.307 351 V HA -0.284 3.835 4.120 -0.002 0.000 0.245 351 V C 2.331 178.385 176.094 -0.067 0.000 1.045 351 V CA 2.088 64.293 62.300 -0.160 0.000 1.024 351 V CB -0.556 31.176 31.823 -0.153 0.000 0.651 351 V HN 0.488 nan 8.190 nan 0.000 0.449 352 E N -0.941 119.246 120.200 -0.022 0.000 2.118 352 E HA -0.269 4.080 4.350 -0.002 0.000 0.195 352 E C 2.271 178.885 176.600 0.023 0.000 0.992 352 E CA 1.588 57.995 56.400 0.012 0.000 0.804 352 E CB -0.413 29.291 29.700 0.007 0.000 0.741 352 E HN 0.643 nan 8.360 nan 0.000 0.458 353 c N 0.795 119.402 118.600 0.011 0.000 2.393 353 c HA -0.162 4.407 4.570 -0.002 0.000 0.276 353 c C 2.543 176.658 174.090 0.042 0.000 1.215 353 c CA 0.876 57.217 56.329 0.019 0.000 1.743 353 c CB -0.968 41.549 42.510 0.011 0.000 2.044 353 c HN 0.376 nan 8.230 nan 0.000 0.464 354 L N -0.103 121.149 121.223 0.049 0.000 2.141 354 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 354 L C 2.651 179.645 176.870 0.206 0.000 1.094 354 L CA 1.270 56.180 54.840 0.116 0.000 0.763 354 L CB -0.857 41.261 42.059 0.099 0.000 0.908 354 L HN 0.449 nan 8.230 nan 0.000 0.437 355 Q N -0.139 119.782 119.800 0.202 0.000 2.561 355 Q HA -0.150 4.189 4.340 -0.002 0.000 0.217 355 Q C 1.598 177.654 176.000 0.094 0.000 0.980 355 Q CA 0.742 56.667 55.803 0.205 0.000 0.927 355 Q CB 0.235 29.067 28.738 0.158 0.000 0.980 355 Q HN 0.383 nan 8.270 nan 0.000 0.525 356 K N 0.015 120.460 120.400 0.075 0.000 2.273 356 K HA 0.100 4.419 4.320 -0.002 0.000 0.206 356 K C 0.409 177.029 176.600 0.034 0.000 1.072 356 K CA 0.188 56.499 56.287 0.040 0.000 0.953 356 K CB 0.112 32.628 32.500 0.028 0.000 1.043 356 K HN -0.050 nan 8.250 nan 0.000 0.477 357 K N 2.458 122.882 120.400 0.040 0.000 2.600 357 K HA -0.067 4.252 4.320 -0.002 0.000 0.280 357 K C -2.412 174.196 176.600 0.012 0.000 0.971 357 K CA -0.549 55.754 56.287 0.026 0.000 1.053 357 K CB -0.820 31.705 32.500 0.041 0.000 0.856 357 K HN 0.018 nan 8.250 nan 0.000 0.495 358 P HA -0.072 nan 4.420 nan 0.000 0.264 358 P C 0.541 177.792 177.300 -0.081 0.000 1.193 358 P CA 0.084 63.130 63.100 -0.091 0.000 0.763 358 P CB 0.079 31.690 31.700 -0.149 0.000 0.810 359 Y N 3.936 124.216 120.300 -0.034 0.000 2.181 359 Y HA -0.279 4.270 4.550 -0.002 0.000 0.284 359 Y C 1.863 177.744 175.900 -0.033 0.000 1.179 359 Y CA 1.799 59.869 58.100 -0.050 0.000 1.179 359 Y CB -1.026 37.392 38.460 -0.070 0.000 0.973 359 Y HN 0.119 nan 8.280 nan 0.000 0.519 360 K N 1.079 121.240 120.400 -0.398 0.000 2.365 360 K HA -0.125 4.194 4.320 -0.002 0.000 0.199 360 K C 2.029 178.588 176.600 -0.068 0.000 1.045 360 K CA 1.352 57.520 56.287 -0.198 0.000 0.962 360 K CB -0.314 31.945 32.500 -0.402 0.000 0.759 360 K HN 0.725 nan 8.250 nan 0.000 0.469 361 E N -0.344 119.817 120.200 -0.066 0.000 2.122 361 E HA -0.075 4.274 4.350 -0.002 0.000 0.190 361 E C 1.580 178.193 176.600 0.020 0.000 0.977 361 E CA 0.554 56.941 56.400 -0.021 0.000 0.820 361 E CB 0.052 29.737 29.700 -0.024 0.000 0.770 361 E HN 0.278 nan 8.360 nan 0.000 0.462 362 L N 0.422 121.667 121.223 0.037 0.000 2.072 362 L HA -0.078 4.261 4.340 -0.002 0.000 0.205 362 L C 2.393 179.291 176.870 0.046 0.000 1.079 362 L CA 0.489 55.360 54.840 0.051 0.000 0.752 362 L CB -0.145 41.950 42.059 0.062 0.000 0.906 362 L HN 0.064 nan 8.230 nan 0.000 0.436 363 V N -0.623 119.327 119.914 0.060 0.000 3.078 363 V HA -0.192 3.927 4.120 -0.002 0.000 0.265 363 V C 1.327 177.462 176.094 0.067 0.000 1.122 363 V CA 1.377 63.716 62.300 0.065 0.000 1.141 363 V CB -0.455 31.432 31.823 0.107 0.000 0.735 363 V HN 0.400 nan 8.190 nan 0.000 0.498 364 D N -1.422 119.012 120.400 0.057 0.000 2.369 364 D HA 0.094 4.733 4.640 -0.002 0.000 0.211 364 D C 1.357 177.693 176.300 0.059 0.000 1.077 364 D CA 0.007 54.039 54.000 0.053 0.000 0.842 364 D CB 0.391 41.212 40.800 0.035 0.000 0.947 364 D HN 0.373 nan 8.370 nan 0.000 0.509 365 Q N 0.493 120.336 119.800 0.072 0.000 2.577 365 Q HA 0.080 4.419 4.340 -0.002 0.000 0.183 365 Q C 0.018 176.075 176.000 0.096 0.000 1.167 365 Q CA 0.580 56.434 55.803 0.085 0.000 1.234 365 Q CB 0.240 29.043 28.738 0.107 0.000 1.569 365 Q HN -0.049 nan 8.270 nan 0.000 0.656 366 D N -0.372 120.095 120.400 0.111 0.000 2.823 366 D HA 0.221 4.860 4.640 -0.002 0.000 0.255 366 D C -1.641 174.732 176.300 0.121 0.000 1.257 366 D CA -0.106 53.957 54.000 0.106 0.000 0.803 366 D CB 0.295 41.140 40.800 0.076 0.000 1.384 366 D HN 0.062 nan 8.370 nan 0.000 0.541 367 V N 2.834 122.849 119.914 0.168 0.000 2.408 367 V HA 0.323 4.442 4.120 -0.002 0.000 0.267 367 V C 0.306 176.432 176.094 0.054 0.000 1.047 367 V CA -0.344 62.052 62.300 0.160 0.000 0.937 367 V CB 1.238 33.215 31.823 0.258 0.000 0.999 367 V HN 0.281 nan 8.190 nan 0.000 0.472 368 Q N 6.691 126.523 119.800 0.053 0.000 2.290 368 Q HA 0.475 4.814 4.340 -0.002 0.000 0.259 368 Q C -2.304 173.672 176.000 -0.040 0.000 0.941 368 Q CA -1.681 54.122 55.803 0.001 0.000 0.912 368 Q CB 2.304 31.064 28.738 0.036 0.000 1.244 368 Q HN 0.542 nan 8.270 nan 0.000 0.441 369 P HA 0.388 nan 4.420 nan 0.000 0.285 369 P C -0.981 176.295 177.300 -0.040 0.000 1.269 369 P CA -0.608 62.334 63.100 -0.264 0.000 0.844 369 P CB 1.075 32.536 31.700 -0.398 0.000 1.094 370 A N 2.439 125.266 122.820 0.012 0.000 2.531 370 A HA 0.056 4.376 4.320 -0.002 0.000 0.236 370 A C 0.739 178.307 177.584 -0.026 0.000 1.062 370 A CA -0.081 51.925 52.037 -0.052 0.000 0.760 370 A CB -0.398 18.489 19.000 -0.188 0.000 0.995 370 A HN 0.576 nan 8.150 nan 0.000 0.501 371 R N 0.793 121.214 120.500 -0.132 0.000 2.638 371 R HA 0.082 4.421 4.340 -0.002 0.000 0.268 371 R C -0.567 175.620 176.300 -0.189 0.000 1.006 371 R CA 0.812 56.736 56.100 -0.294 0.000 1.088 371 R CB -0.153 29.767 30.300 -0.634 0.000 0.950 371 R HN 0.823 nan 8.270 nan 0.000 0.419 372 Y N -1.317 119.134 120.300 0.252 0.000 4.490 372 Y HA -0.290 4.259 4.550 -0.002 0.000 0.233 372 Y C -0.599 175.331 175.900 0.050 0.000 1.101 372 Y CA 0.804 59.037 58.100 0.221 0.000 2.010 372 Y CB -2.724 35.693 38.460 -0.071 0.000 1.622 372 Y HN 0.721 nan 8.280 nan 0.000 0.675 373 H N -0.992 118.198 119.070 0.199 0.000 2.949 373 H HA 0.821 5.376 4.556 -0.002 0.000 0.356 373 H C 0.196 175.568 175.328 0.073 0.000 1.212 373 H CA -0.705 55.422 56.048 0.132 0.000 1.136 373 H CB 1.423 31.214 29.762 0.048 0.000 1.869 373 H HN 0.113 nan 8.280 nan 0.000 0.556 374 I N -0.952 119.719 120.570 0.167 0.000 2.562 374 I HA 0.730 4.899 4.170 -0.002 0.000 0.301 374 I C 0.471 176.450 176.117 -0.230 0.000 1.003 374 I CA -0.931 60.372 61.300 0.004 0.000 1.127 374 I CB 2.257 40.306 38.000 0.081 0.000 1.304 374 I HN 0.633 nan 8.210 nan 0.000 0.446 375 A N 4.339 126.898 122.820 -0.434 0.000 1.862 375 A HA 0.367 4.686 4.320 -0.002 0.000 0.211 375 A C 0.471 177.587 177.584 -0.780 0.000 1.220 375 A CA 0.833 52.282 52.037 -0.981 0.000 0.616 375 A CB -0.262 18.149 19.000 -0.982 0.000 0.878 375 A HN 0.623 nan 8.150 nan 0.000 0.453 376 F N -1.277 118.634 119.950 -0.065 0.000 2.482 376 F HA 0.656 5.182 4.527 -0.002 0.000 0.331 376 F C 0.672 176.414 175.800 -0.097 0.000 1.115 376 F CA 0.011 58.026 58.000 0.025 0.000 0.955 376 F CB 2.022 41.105 39.000 0.138 0.000 1.136 376 F HN 0.449 nan 8.300 nan 0.000 0.452 377 G N 2.371 111.118 108.800 -0.088 0.000 2.325 377 G HA2 0.386 4.345 3.960 -0.002 0.000 0.295 377 G HA3 0.386 4.345 3.960 -0.002 0.000 0.295 377 G C -3.405 171.008 174.900 -0.813 0.000 1.274 377 G CA -1.007 43.492 45.100 -1.003 0.000 0.857 377 G HN 0.234 nan 8.290 nan 0.000 0.499 378 P HA 0.361 nan 4.420 nan 0.000 0.266 378 P C -0.173 176.919 177.300 -0.348 0.000 1.193 378 P CA 0.058 62.867 63.100 -0.486 0.000 0.770 378 P CB 1.020 32.430 31.700 -0.484 0.000 0.836 379 V N 0.982 120.753 119.914 -0.239 0.000 2.841 379 V HA 0.413 4.532 4.120 -0.002 0.000 0.310 379 V C -0.119 175.848 176.094 -0.212 0.000 1.090 379 V CA -1.019 61.133 62.300 -0.248 0.000 0.930 379 V CB 2.098 33.827 31.823 -0.155 0.000 1.014 379 V HN 0.227 nan 8.190 nan 0.000 0.425 380 I N 4.307 124.741 120.570 -0.227 0.000 2.453 380 I HA 0.110 4.279 4.170 -0.002 0.000 0.300 380 I C 1.218 177.283 176.117 -0.087 0.000 1.159 380 I CA 0.522 61.740 61.300 -0.137 0.000 1.379 380 I CB -0.470 37.470 38.000 -0.099 0.000 1.460 380 I HN 1.008 nan 8.210 nan 0.000 0.601 381 D N 4.214 124.564 120.400 -0.083 0.000 2.354 381 D HA 0.000 4.639 4.640 -0.002 0.000 0.209 381 D C 1.307 177.593 176.300 -0.022 0.000 1.015 381 D CA 0.899 54.862 54.000 -0.061 0.000 0.867 381 D CB 0.847 41.591 40.800 -0.093 0.000 0.933 381 D HN 0.680 nan 8.370 nan 0.000 0.520 382 G N 1.069 109.865 108.800 -0.007 0.000 2.241 382 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.244 382 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.244 382 G C 0.667 175.607 174.900 0.067 0.000 0.998 382 G CA 0.677 45.794 45.100 0.028 0.000 0.621 382 G HN 0.529 nan 8.290 nan 0.000 0.519 383 D N -0.917 119.520 120.400 0.061 0.000 3.206 383 D HA 0.284 4.923 4.640 -0.002 0.000 0.267 383 D C 2.461 178.824 176.300 0.105 0.000 1.506 383 D CA 1.105 55.198 54.000 0.154 0.000 1.173 383 D CB -0.196 40.688 40.800 0.139 0.000 1.141 383 D HN 0.188 nan 8.370 nan 0.000 0.350 384 V N 0.934 120.753 119.914 -0.159 0.000 2.261 384 V HA -0.050 4.069 4.120 -0.002 0.000 0.246 384 V C 0.796 176.822 176.094 -0.113 0.000 1.047 384 V CA 1.000 63.098 62.300 -0.336 0.000 1.015 384 V CB -0.183 31.381 31.823 -0.430 0.000 0.642 384 V HN 0.342 nan 8.190 nan 0.000 0.446 385 I N 2.043 122.564 120.570 -0.082 0.000 2.442 385 I HA 0.235 4.404 4.170 -0.002 0.000 0.279 385 I C -1.280 174.835 176.117 -0.003 0.000 1.081 385 I CA -2.363 58.911 61.300 -0.042 0.000 1.197 385 I CB 0.630 38.578 38.000 -0.087 0.000 1.394 385 I HN 0.186 nan 8.210 nan 0.000 0.488 386 P HA -0.158 nan 4.420 nan 0.000 0.216 386 P C 0.357 177.681 177.300 0.040 0.000 1.154 386 P CA 1.574 64.715 63.100 0.067 0.000 0.865 386 P CB 1.028 32.788 31.700 0.100 0.000 0.789 387 D N -2.194 118.225 120.400 0.032 0.000 2.838 387 D HA 0.094 4.733 4.640 -0.002 0.000 0.334 387 D C -1.288 175.030 176.300 0.030 0.000 1.315 387 D CA -0.626 53.393 54.000 0.032 0.000 0.917 387 D CB 0.779 41.602 40.800 0.038 0.000 1.435 387 D HN -0.264 nan 8.370 nan 0.000 0.517 388 D N 0.499 120.930 120.400 0.053 0.000 2.401 388 D HA 0.101 4.740 4.640 -0.002 0.000 0.254 388 D C -1.637 174.696 176.300 0.054 0.000 1.192 388 D CA -1.202 52.846 54.000 0.080 0.000 0.885 388 D CB 1.561 42.428 40.800 0.113 0.000 1.147 388 D HN -0.015 nan 8.370 nan 0.000 0.478 389 P HA -0.253 nan 4.420 nan 0.000 0.219 389 P C 1.199 178.509 177.300 0.017 0.000 1.158 389 P CA 1.754 64.862 63.100 0.014 0.000 0.895 389 P CB 0.181 31.879 31.700 -0.004 0.000 0.792 390 Q N -0.432 119.382 119.800 0.022 0.000 2.197 390 Q HA -0.170 4.169 4.340 -0.002 0.000 0.207 390 Q C 1.867 177.888 176.000 0.034 0.000 0.984 390 Q CA 1.720 57.531 55.803 0.013 0.000 0.869 390 Q CB -1.067 27.668 28.738 -0.004 0.000 0.906 390 Q HN 0.251 nan 8.270 nan 0.000 0.426 391 I N -0.762 119.834 120.570 0.042 0.000 2.235 391 I HA -0.205 3.964 4.170 -0.002 0.000 0.241 391 I C 2.015 178.172 176.117 0.065 0.000 1.085 391 I CA 0.574 61.904 61.300 0.051 0.000 1.378 391 I CB -0.288 37.738 38.000 0.044 0.000 1.076 391 I HN 0.181 nan 8.210 nan 0.000 0.415 392 L N 0.015 121.275 121.223 0.060 0.000 2.021 392 L HA -0.288 4.051 4.340 -0.002 0.000 0.215 392 L C 2.769 179.716 176.870 0.127 0.000 1.074 392 L CA 1.317 56.203 54.840 0.075 0.000 0.760 392 L CB -0.688 41.414 42.059 0.072 0.000 0.889 392 L HN 0.323 nan 8.230 nan 0.000 0.433 393 M N -0.399 119.265 119.600 0.107 0.000 2.108 393 M HA -0.204 4.275 4.480 -0.002 0.000 0.261 393 M C 2.143 178.615 176.300 0.285 0.000 1.066 393 M CA 1.770 57.156 55.300 0.142 0.000 1.107 393 M CB -0.994 31.619 32.600 0.022 0.000 1.356 393 M HN 0.320 nan 8.290 nan 0.000 0.406 394 E N -0.291 120.033 120.200 0.207 0.000 2.208 394 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 394 E C 1.602 178.386 176.600 0.307 0.000 0.988 394 E CA 0.652 57.203 56.400 0.251 0.000 0.828 394 E CB -0.075 29.710 29.700 0.142 0.000 0.763 394 E HN 0.644 nan 8.360 nan 0.000 0.478 395 Q N -0.343 119.556 119.800 0.164 0.000 2.320 395 Q HA 0.121 4.460 4.340 -0.002 0.000 0.201 395 Q C 0.772 176.627 176.000 -0.242 0.000 0.910 395 Q CA 0.299 56.138 55.803 0.061 0.000 0.946 395 Q CB 0.880 29.630 28.738 0.019 0.000 1.062 395 Q HN 0.332 nan 8.270 nan 0.000 0.503 396 G N 1.711 110.190 108.800 -0.535 0.000 2.203 396 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.263 396 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.263 396 G C 0.068 174.380 174.900 -0.980 0.000 1.012 396 G CA 0.036 44.138 45.100 -1.662 0.000 0.749 396 G HN 0.280 nan 8.290 nan 0.000 0.512 397 E N -0.110 119.910 120.200 -0.300 0.000 2.676 397 E HA 0.356 4.705 4.350 -0.002 0.000 0.318 397 E C 0.330 176.975 176.600 0.074 0.000 1.514 397 E CA 0.352 56.677 56.400 -0.125 0.000 1.667 397 E CB -0.796 28.897 29.700 -0.012 0.000 1.336 397 E HN 0.713 nan 8.360 nan 0.000 0.492 398 F N -2.235 117.631 119.950 -0.140 0.000 2.631 398 F HA 0.476 5.002 4.527 -0.002 0.000 0.308 398 F C -0.471 175.346 175.800 0.029 0.000 1.097 398 F CA -1.407 56.586 58.000 -0.011 0.000 0.952 398 F CB 0.626 39.613 39.000 -0.021 0.000 1.307 398 F HN -0.243 nan 8.300 nan 0.000 0.450 399 L N 2.273 123.688 121.223 0.320 0.000 2.479 399 L HA 0.316 4.656 4.340 -0.002 0.000 0.248 399 L C 0.073 177.054 176.870 0.186 0.000 1.205 399 L CA -0.970 53.907 54.840 0.062 0.000 0.817 399 L CB 0.464 42.426 42.059 -0.161 0.000 1.162 399 L HN 0.814 nan 8.230 nan 0.000 0.486 400 N N -0.320 118.327 118.700 -0.088 0.000 2.438 400 N HA 0.303 5.042 4.740 -0.002 0.000 0.282 400 N C -1.451 173.995 175.510 -0.106 0.000 1.037 400 N CA -0.294 52.806 53.050 0.083 0.000 0.942 400 N CB 1.163 39.666 38.487 0.027 0.000 1.136 400 N HN 0.344 nan 8.380 nan 0.000 0.481 401 Y N -0.801 119.597 120.300 0.164 0.000 2.669 401 Y HA 0.365 4.915 4.550 -0.002 0.000 0.335 401 Y C -0.252 175.721 175.900 0.122 0.000 1.116 401 Y CA -1.252 56.905 58.100 0.095 0.000 1.081 401 Y CB 1.111 39.632 38.460 0.101 0.000 1.297 401 Y HN 0.360 nan 8.280 nan 0.000 0.484 402 D N 1.868 122.435 120.400 0.278 0.000 2.313 402 D HA 0.308 4.947 4.640 -0.002 0.000 0.239 402 D C -0.639 175.914 176.300 0.422 0.000 1.142 402 D CA 0.219 54.383 54.000 0.274 0.000 0.847 402 D CB 1.164 41.989 40.800 0.042 0.000 1.082 402 D HN 0.218 nan 8.370 nan 0.000 0.480 403 I N 2.752 123.499 120.570 0.296 0.000 2.412 403 I HA 0.384 4.553 4.170 -0.002 0.000 0.296 403 I C 0.176 176.261 176.117 -0.052 0.000 0.987 403 I CA -0.541 60.795 61.300 0.060 0.000 1.180 403 I CB 1.698 39.535 38.000 -0.271 0.000 1.340 403 I HN 0.276 nan 8.210 nan 0.000 0.455 404 M N 8.719 128.137 119.600 -0.304 0.000 2.267 404 M HA 0.629 5.108 4.480 -0.002 0.000 0.289 404 M C -1.995 174.118 176.300 -0.312 0.000 1.043 404 M CA -0.526 54.463 55.300 -0.517 0.000 0.928 404 M CB 2.084 33.883 32.600 -1.335 0.000 1.613 404 M HN 0.557 nan 8.290 nan 0.000 0.450 405 L N 1.929 123.025 121.223 -0.211 0.000 2.568 405 L HA 1.144 5.483 4.340 -0.002 0.000 0.257 405 L C -0.977 175.466 176.870 -0.712 0.000 1.024 405 L CA -0.672 54.011 54.840 -0.261 0.000 0.854 405 L CB 1.988 43.876 42.059 -0.286 0.000 1.460 405 L HN 0.786 nan 8.230 nan 0.000 0.409 406 G N 0.083 108.279 108.800 -1.006 0.000 2.441 406 G HA2 0.605 4.564 3.960 -0.002 0.000 0.294 406 G HA3 0.605 4.564 3.960 -0.002 0.000 0.294 406 G C -1.474 172.795 174.900 -1.053 0.000 1.393 406 G CA -0.001 43.983 45.100 -1.859 0.000 0.796 406 G HN 1.315 nan 8.290 nan 0.000 0.494 407 V N -2.435 116.984 119.914 -0.826 0.000 3.158 407 V HA 0.884 5.003 4.120 -0.002 0.000 0.311 407 V C -0.868 175.102 176.094 -0.207 0.000 1.181 407 V CA -1.455 60.652 62.300 -0.321 0.000 1.054 407 V CB 1.921 33.683 31.823 -0.101 0.000 1.085 407 V HN 0.655 nan 8.190 nan 0.000 0.446 408 N N 0.694 119.319 118.700 -0.125 0.000 2.443 408 N HA 0.388 5.127 4.740 -0.002 0.000 0.293 408 N C 0.658 176.041 175.510 -0.211 0.000 1.159 408 N CA -0.260 52.743 53.050 -0.078 0.000 0.904 408 N CB 1.664 40.147 38.487 -0.007 0.000 1.214 408 N HN 0.962 nan 8.380 nan 0.000 0.513 409 Q N 0.884 120.419 119.800 -0.441 0.000 2.014 409 Q HA -0.099 4.240 4.340 -0.002 0.000 0.207 409 Q C 0.307 176.214 176.000 -0.156 0.000 0.993 409 Q CA 1.891 57.382 55.803 -0.521 0.000 0.850 409 Q CB -0.355 27.820 28.738 -0.939 0.000 0.916 409 Q HN 0.739 nan 8.270 nan 0.000 0.417 410 G N 0.353 109.068 108.800 -0.142 0.000 4.637 410 G HA2 0.111 4.070 3.960 -0.002 0.000 0.308 410 G HA3 0.111 4.070 3.960 -0.002 0.000 0.308 410 G C 0.220 175.063 174.900 -0.095 0.000 1.377 410 G CA -0.402 44.671 45.100 -0.044 0.000 1.176 410 G HN 0.239 nan 8.290 nan 0.000 0.601 411 E N 1.413 121.478 120.200 -0.225 0.000 2.055 411 E HA -0.165 4.184 4.350 -0.002 0.000 0.209 411 E C 2.162 178.509 176.600 -0.422 0.000 1.036 411 E CA 1.518 57.555 56.400 -0.605 0.000 0.849 411 E CB -0.393 28.543 29.700 -1.273 0.000 0.767 411 E HN 0.381 nan 8.360 nan 0.000 0.461 412 G N 1.736 110.533 108.800 -0.005 0.000 3.263 412 G HA2 0.113 4.073 3.960 -0.002 0.000 0.246 412 G HA3 0.113 4.073 3.960 -0.002 0.000 0.246 412 G C 1.064 176.189 174.900 0.374 0.000 0.982 412 G CA -0.141 45.274 45.100 0.526 0.000 1.897 412 G HN 0.058 nan 8.290 nan 0.000 0.624 413 L N 0.477 121.823 121.223 0.205 0.000 1.961 413 L HA -0.005 4.334 4.340 -0.002 0.000 0.210 413 L C 2.442 179.448 176.870 0.226 0.000 1.072 413 L CA 1.825 56.780 54.840 0.191 0.000 0.749 413 L CB -0.304 41.794 42.059 0.065 0.000 0.889 413 L HN 0.081 nan 8.230 nan 0.000 0.432 414 K N -0.500 120.021 120.400 0.202 0.000 2.228 414 K HA -0.257 4.062 4.320 -0.002 0.000 0.205 414 K C 2.117 178.825 176.600 0.179 0.000 1.045 414 K CA 1.717 58.113 56.287 0.182 0.000 0.931 414 K CB -0.993 31.616 32.500 0.182 0.000 0.727 414 K HN 0.430 nan 8.250 nan 0.000 0.458 415 F N 1.426 121.358 119.950 -0.031 0.000 2.102 415 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 415 F C 2.039 177.743 175.800 -0.159 0.000 1.105 415 F CA 1.620 59.428 58.000 -0.320 0.000 1.239 415 F CB -0.277 38.179 39.000 -0.906 0.000 0.991 415 F HN -0.122 nan 8.300 nan 0.000 0.474 416 V N -2.264 117.572 119.914 -0.129 0.000 2.949 416 V HA 0.019 4.138 4.120 -0.002 0.000 0.245 416 V C 2.038 178.124 176.094 -0.015 0.000 1.086 416 V CA 1.240 63.423 62.300 -0.195 0.000 1.097 416 V CB -0.869 30.910 31.823 -0.072 0.000 0.762 416 V HN 0.406 nan 8.190 nan 0.000 0.470 417 E N 1.654 121.947 120.200 0.156 0.000 2.284 417 E HA -0.381 3.968 4.350 -0.002 0.000 0.200 417 E C 1.963 178.636 176.600 0.121 0.000 1.008 417 E CA 1.872 58.422 56.400 0.250 0.000 0.829 417 E CB -0.274 29.568 29.700 0.237 0.000 0.744 417 E HN 0.756 nan 8.360 nan 0.000 0.491 418 N N 0.814 119.539 118.700 0.041 0.000 2.061 418 N HA -0.184 4.555 4.740 -0.002 0.000 0.193 418 N C 1.312 176.826 175.510 0.007 0.000 1.030 418 N CA 1.989 55.048 53.050 0.015 0.000 0.856 418 N CB -0.061 38.407 38.487 -0.031 0.000 1.023 418 N HN 0.428 nan 8.380 nan 0.000 0.424 419 I N -2.450 118.105 120.570 -0.026 0.000 2.998 419 I HA 0.392 4.561 4.170 -0.002 0.000 0.338 419 I C -1.139 174.950 176.117 -0.046 0.000 1.413 419 I CA -0.732 60.554 61.300 -0.024 0.000 0.880 419 I CB 0.828 38.814 38.000 -0.023 0.000 2.051 419 I HN -0.267 nan 8.210 nan 0.000 0.561 420 V N 3.363 123.254 119.914 -0.039 0.000 2.304 420 V HA 0.138 4.257 4.120 -0.002 0.000 0.269 420 V C 0.067 176.125 176.094 -0.061 0.000 1.036 420 V CA -0.453 61.780 62.300 -0.111 0.000 0.840 420 V CB 0.637 32.343 31.823 -0.196 0.000 1.036 420 V HN 0.673 nan 8.190 nan 0.000 0.466 421 D N 3.602 123.963 120.400 -0.065 0.000 2.341 421 D HA -0.085 4.554 4.640 -0.002 0.000 0.235 421 D C 1.538 177.824 176.300 -0.023 0.000 1.265 421 D CA 0.508 54.487 54.000 -0.035 0.000 0.888 421 D CB 0.585 41.363 40.800 -0.037 0.000 1.192 421 D HN 0.467 nan 8.370 nan 0.000 0.462 422 S N -0.618 115.082 115.700 -0.001 0.000 2.420 422 S HA -0.264 4.205 4.470 -0.002 0.000 0.237 422 S C 0.667 175.273 174.600 0.010 0.000 1.023 422 S CA 1.393 59.603 58.200 0.017 0.000 0.991 422 S CB -0.489 62.721 63.200 0.015 0.000 0.792 422 S HN 0.588 nan 8.310 nan 0.000 0.488 423 D N 1.535 121.924 120.400 -0.018 0.000 2.395 423 D HA 0.221 4.860 4.640 -0.002 0.000 0.226 423 D C -0.489 175.771 176.300 -0.068 0.000 1.146 423 D CA 0.013 53.997 54.000 -0.026 0.000 0.830 423 D CB -0.183 40.600 40.800 -0.029 0.000 0.958 423 D HN 0.138 nan 8.370 nan 0.000 0.501 424 D N -0.006 120.333 120.400 -0.102 0.000 2.751 424 D HA -0.148 4.491 4.640 -0.002 0.000 0.233 424 D C 0.626 176.727 176.300 -0.332 0.000 1.149 424 D CA 1.236 55.069 54.000 -0.279 0.000 0.682 424 D CB -1.138 39.517 40.800 -0.242 0.000 1.068 424 D HN 0.446 nan 8.370 nan 0.000 0.429 425 G N -1.618 107.047 108.800 -0.226 0.000 3.108 425 G HA2 0.716 4.675 3.960 -0.002 0.000 0.268 425 G HA3 0.716 4.675 3.960 -0.002 0.000 0.268 425 G C -0.839 173.956 174.900 -0.175 0.000 1.361 425 G CA -0.523 44.460 45.100 -0.195 0.000 1.047 425 G HN 0.151 nan 8.290 nan 0.000 0.540 426 V N 0.738 120.575 119.914 -0.129 0.000 2.569 426 V HA 0.391 4.510 4.120 -0.002 0.000 0.301 426 V C 0.161 176.231 176.094 -0.039 0.000 1.044 426 V CA -0.960 61.293 62.300 -0.079 0.000 0.874 426 V CB 1.499 33.286 31.823 -0.061 0.000 1.002 426 V HN 1.042 nan 8.190 nan 0.000 0.424 427 S N 3.468 119.164 115.700 -0.008 0.000 2.533 427 S HA 0.354 4.823 4.470 -0.002 0.000 0.282 427 S C 1.457 176.092 174.600 0.058 0.000 1.304 427 S CA 0.144 58.352 58.200 0.013 0.000 1.063 427 S CB 1.485 64.695 63.200 0.015 0.000 0.881 427 S HN 1.322 nan 8.310 nan 0.000 0.493 428 A N 3.457 126.304 122.820 0.044 0.000 2.042 428 A HA -0.134 4.185 4.320 -0.002 0.000 0.222 428 A C 2.382 180.064 177.584 0.163 0.000 1.167 428 A CA 1.950 54.036 52.037 0.082 0.000 0.649 428 A CB -1.333 17.699 19.000 0.054 0.000 0.809 428 A HN 1.281 nan 8.150 nan 0.000 0.457 429 S N -0.915 114.857 115.700 0.120 0.000 2.436 429 S HA -0.083 4.386 4.470 -0.002 0.000 0.228 429 S C 1.384 176.085 174.600 0.167 0.000 1.014 429 S CA 0.975 59.250 58.200 0.126 0.000 0.950 429 S CB -0.222 63.017 63.200 0.064 0.000 0.784 429 S HN 0.493 nan 8.310 nan 0.000 0.504 430 D N 0.650 121.144 120.400 0.157 0.000 2.194 430 D HA 0.093 4.732 4.640 -0.002 0.000 0.204 430 D C 1.414 177.842 176.300 0.214 0.000 0.964 430 D CA 0.559 54.673 54.000 0.190 0.000 0.846 430 D CB -0.243 40.621 40.800 0.107 0.000 0.962 430 D HN 0.466 nan 8.370 nan 0.000 0.490 431 F N 1.799 121.774 119.950 0.041 0.000 2.098 431 F HA -0.144 4.382 4.527 -0.002 0.000 0.294 431 F C 1.826 177.654 175.800 0.048 0.000 1.107 431 F CA 1.225 59.227 58.000 0.004 0.000 1.234 431 F CB -0.047 38.938 39.000 -0.026 0.000 1.002 431 F HN -0.248 nan 8.300 nan 0.000 0.472 432 D N -0.055 120.504 120.400 0.265 0.000 2.190 432 D HA -0.227 4.412 4.640 -0.002 0.000 0.200 432 D C 1.907 178.269 176.300 0.103 0.000 0.992 432 D CA 1.403 55.499 54.000 0.160 0.000 0.854 432 D CB -0.507 40.425 40.800 0.220 0.000 0.936 432 D HN 0.362 nan 8.370 nan 0.000 0.462 433 F N 1.204 121.151 119.950 -0.005 0.000 2.074 433 F HA 0.031 4.557 4.527 -0.002 0.000 0.293 433 F C 2.204 177.992 175.800 -0.021 0.000 1.116 433 F CA 1.398 59.397 58.000 -0.001 0.000 1.212 433 F CB -0.801 38.204 39.000 0.007 0.000 0.998 433 F HN -0.052 nan 8.300 nan 0.000 0.471 434 A N 0.289 122.918 122.820 -0.318 0.000 1.940 434 A HA -0.221 4.098 4.320 -0.002 0.000 0.221 434 A C 2.309 179.747 177.584 -0.243 0.000 1.190 434 A CA 2.592 54.385 52.037 -0.406 0.000 0.647 434 A CB -1.543 17.248 19.000 -0.348 0.000 0.821 434 A HN 0.343 nan 8.150 nan 0.000 0.457 435 V N -0.596 119.148 119.914 -0.284 0.000 2.244 435 V HA -0.204 3.915 4.120 -0.002 0.000 0.244 435 V C 2.721 178.833 176.094 0.030 0.000 1.042 435 V CA 2.233 64.433 62.300 -0.167 0.000 1.006 435 V CB -1.049 30.588 31.823 -0.311 0.000 0.641 435 V HN 0.568 nan 8.190 nan 0.000 0.446 436 S N 0.363 116.052 115.700 -0.019 0.000 2.392 436 S HA -0.315 4.154 4.470 -0.002 0.000 0.232 436 S C 1.850 176.471 174.600 0.035 0.000 1.041 436 S CA 2.317 60.544 58.200 0.046 0.000 1.026 436 S CB -0.644 62.600 63.200 0.073 0.000 0.845 436 S HN 0.738 nan 8.310 nan 0.000 0.465 437 N N 0.482 119.119 118.700 -0.104 0.000 2.109 437 N HA -0.054 4.685 4.740 -0.002 0.000 0.188 437 N C 1.597 177.176 175.510 0.116 0.000 1.034 437 N CA 1.164 54.149 53.050 -0.109 0.000 0.846 437 N CB -0.371 37.843 38.487 -0.456 0.000 1.010 437 N HN 0.390 nan 8.380 nan 0.000 0.425 438 F N 0.632 120.615 119.950 0.055 0.000 2.120 438 F HA -0.178 4.348 4.527 -0.002 0.000 0.300 438 F C 1.777 177.670 175.800 0.155 0.000 1.095 438 F CA 1.194 59.306 58.000 0.185 0.000 1.249 438 F CB -0.348 38.712 39.000 0.100 0.000 0.995 438 F HN -0.079 nan 8.300 nan 0.000 0.480 439 V N 0.838 120.970 119.914 0.363 0.000 2.358 439 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 439 V C 2.073 178.267 176.094 0.166 0.000 1.047 439 V CA 2.157 64.633 62.300 0.293 0.000 1.035 439 V CB -0.729 31.274 31.823 0.300 0.000 0.658 439 V HN 0.330 nan 8.190 nan 0.000 0.452 440 D N 0.346 120.814 120.400 0.113 0.000 2.123 440 D HA -0.160 4.479 4.640 -0.002 0.000 0.196 440 D C 1.994 178.306 176.300 0.020 0.000 0.992 440 D CA 1.291 55.332 54.000 0.069 0.000 0.833 440 D CB -0.290 40.540 40.800 0.049 0.000 0.954 440 D HN 0.435 nan 8.370 nan 0.000 0.455 441 N N 0.058 118.752 118.700 -0.011 0.000 2.290 441 N HA -0.042 4.697 4.740 -0.002 0.000 0.179 441 N C 1.686 177.140 175.510 -0.092 0.000 1.016 441 N CA 0.255 53.274 53.050 -0.052 0.000 0.871 441 N CB 0.184 38.638 38.487 -0.054 0.000 0.987 441 N HN 0.166 nan 8.380 nan 0.000 0.431 442 L N -0.375 120.700 121.223 -0.247 0.000 2.477 442 L HA 0.110 4.449 4.340 -0.002 0.000 0.220 442 L C -0.382 176.049 176.870 -0.732 0.000 1.106 442 L CA 0.785 55.287 54.840 -0.563 0.000 0.851 442 L CB -0.287 41.147 42.059 -1.041 0.000 0.994 442 L HN 0.088 nan 8.230 nan 0.000 0.462 443 Y N -0.819 119.438 120.300 -0.071 0.000 2.422 443 Y HA 0.526 5.075 4.550 -0.002 0.000 0.344 443 Y C 0.666 176.608 175.900 0.069 0.000 1.097 443 Y CA -0.694 57.444 58.100 0.063 0.000 1.307 443 Y CB 0.829 39.385 38.460 0.160 0.000 1.102 443 Y HN -0.086 nan 8.280 nan 0.000 0.520 452 L N 1.033 122.266 121.223 0.016 0.000 2.131 452 L HA 0.119 4.458 4.340 -0.002 0.000 0.206 452 L C 2.635 179.533 176.870 0.046 0.000 1.087 452 L CA 1.853 56.695 54.840 0.003 0.000 0.767 452 L CB -0.609 41.420 42.059 -0.050 0.000 0.917 452 L HN 0.393 nan 8.230 nan 0.000 0.441 453 R N 0.734 121.276 120.500 0.070 0.000 2.112 453 R HA -0.271 4.068 4.340 -0.002 0.000 0.242 453 R C 2.116 178.483 176.300 0.112 0.000 1.137 453 R CA 2.225 58.385 56.100 0.101 0.000 0.944 453 R CB -0.110 30.247 30.300 0.095 0.000 0.857 453 R HN 0.222 nan 8.270 nan 0.000 0.435 454 E N -0.660 119.603 120.200 0.104 0.000 2.150 454 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 454 E C 1.769 178.473 176.600 0.173 0.000 0.985 454 E CA 1.683 58.164 56.400 0.135 0.000 0.814 454 E CB -0.078 29.679 29.700 0.094 0.000 0.752 454 E HN 0.329 nan 8.360 nan 0.000 0.466 455 T N 0.883 115.507 114.554 0.117 0.000 2.821 455 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 455 T C 1.618 176.425 174.700 0.179 0.000 1.046 455 T CA 0.972 63.147 62.100 0.124 0.000 1.139 455 T CB -0.058 68.829 68.868 0.032 0.000 0.871 455 T HN 0.097 nan 8.240 nan 0.000 0.454 456 I N 1.471 122.125 120.570 0.139 0.000 2.163 456 I HA -0.090 4.079 4.170 -0.002 0.000 0.240 456 I C 2.321 178.616 176.117 0.296 0.000 1.081 456 I CA 1.414 62.819 61.300 0.174 0.000 1.353 456 I CB -1.100 36.987 38.000 0.145 0.000 1.054 456 I HN 0.255 nan 8.210 nan 0.000 0.407 457 K N 0.137 120.695 120.400 0.265 0.000 2.074 457 K HA -0.238 4.081 4.320 -0.002 0.000 0.209 457 K C 2.187 179.036 176.600 0.415 0.000 1.048 457 K CA 1.692 58.193 56.287 0.356 0.000 0.926 457 K CB -0.430 32.266 32.500 0.327 0.000 0.713 457 K HN 0.181 nan 8.250 nan 0.000 0.444 458 F N 1.724 121.862 119.950 0.313 0.000 2.051 458 F HA -0.223 4.304 4.527 -0.002 0.000 0.296 458 F C 2.139 178.143 175.800 0.339 0.000 1.122 458 F CA 1.444 59.714 58.000 0.450 0.000 1.201 458 F CB -0.204 38.970 39.000 0.290 0.000 0.978 458 F HN -0.096 nan 8.300 nan 0.000 0.472 459 M N -0.868 118.816 119.600 0.140 0.000 2.260 459 M HA -0.240 4.239 4.480 -0.002 0.000 0.261 459 M C 0.855 176.937 176.300 -0.364 0.000 1.066 459 M CA 1.528 56.730 55.300 -0.163 0.000 1.082 459 M CB -1.565 30.947 32.600 -0.147 0.000 1.388 459 M HN 0.275 nan 8.290 nan 0.000 0.419 460 Y N -0.493 119.789 120.300 -0.030 0.000 2.801 460 Y HA 0.226 4.775 4.550 -0.002 0.000 0.318 460 Y C 0.072 175.885 175.900 -0.146 0.000 1.073 460 Y CA -0.282 57.818 58.100 0.001 0.000 1.360 460 Y CB 0.312 38.875 38.460 0.173 0.000 1.220 460 Y HN -0.103 nan 8.280 nan 0.000 0.536 461 T N 0.155 114.477 114.554 -0.388 0.000 2.890 461 T HA 0.064 4.413 4.350 -0.002 0.000 0.295 461 T C -1.085 173.016 174.700 -0.997 0.000 0.993 461 T CA -0.780 60.820 62.100 -0.834 0.000 0.979 461 T CB 0.762 68.802 68.868 -1.381 0.000 0.967 461 T HN 0.087 nan 8.240 nan 0.000 0.441 462 D N 2.306 122.328 120.400 -0.629 0.000 2.383 462 D HA 0.093 4.732 4.640 -0.002 0.000 0.245 462 D C 0.448 176.489 176.300 -0.432 0.000 1.263 462 D CA -0.484 53.267 54.000 -0.415 0.000 0.936 462 D CB 0.282 40.942 40.800 -0.234 0.000 1.053 462 D HN 0.587 nan 8.370 nan 0.000 0.507 463 W N 2.961 124.152 121.300 -0.182 0.000 2.468 463 W HA -0.019 4.640 4.660 -0.001 0.000 0.262 463 W C 2.051 178.502 176.519 -0.113 0.000 1.241 463 W CA 0.401 57.656 57.345 -0.151 0.000 1.232 463 W CB -0.101 29.285 29.460 -0.123 0.000 1.124 463 W HN 0.547 nan 8.180 nan 0.000 0.597 464 A N 0.089 122.954 122.820 0.074 0.000 2.310 464 A HA 0.055 4.374 4.320 -0.002 0.000 0.230 464 A C 0.557 178.134 177.584 -0.011 0.000 1.294 464 A CA 1.021 53.080 52.037 0.037 0.000 0.898 464 A CB -0.372 18.643 19.000 0.025 0.000 0.917 464 A HN 0.159 nan 8.150 nan 0.000 0.491 465 D N -0.679 119.686 120.400 -0.059 0.000 4.356 465 D HA -0.057 4.582 4.640 -0.002 0.000 0.212 465 D C 0.819 177.008 176.300 -0.184 0.000 1.367 465 D CA 0.070 54.019 54.000 -0.085 0.000 0.791 465 D CB -0.638 40.115 40.800 -0.078 0.000 1.503 465 D HN 0.531 nan 8.370 nan 0.000 0.800 466 R N -0.323 120.022 120.500 -0.258 0.000 2.425 466 R HA -0.001 4.338 4.340 -0.002 0.000 0.206 466 R C 0.327 176.278 176.300 -0.581 0.000 1.117 466 R CA 1.308 57.127 56.100 -0.470 0.000 1.098 466 R CB -0.557 29.499 30.300 -0.407 0.000 0.843 466 R HN 0.280 nan 8.270 nan 0.000 0.480 467 H N -1.742 117.254 119.070 -0.123 0.000 3.643 467 H HA 0.150 4.705 4.556 -0.002 0.000 0.256 467 H C -0.216 175.046 175.328 -0.110 0.000 1.107 467 H CA -0.682 55.304 56.048 -0.103 0.000 1.175 467 H CB 0.431 30.161 29.762 -0.054 0.000 1.519 467 H HN 0.108 nan 8.280 nan 0.000 0.565 468 N N 2.809 121.498 118.700 -0.019 0.000 2.429 468 N HA -0.036 4.703 4.740 -0.002 0.000 0.271 468 N C -1.997 173.458 175.510 -0.092 0.000 1.272 468 N CA -1.197 51.825 53.050 -0.047 0.000 0.921 468 N CB 1.116 39.568 38.487 -0.058 0.000 1.128 468 N HN 0.110 nan 8.380 nan 0.000 0.481 469 P HA -0.039 nan 4.420 nan 0.000 0.221 469 P C 0.587 177.804 177.300 -0.139 0.000 1.150 469 P CA 1.057 64.092 63.100 -0.109 0.000 0.800 469 P CB 0.396 32.045 31.700 -0.085 0.000 0.787 470 E N -1.196 118.929 120.200 -0.124 0.000 2.107 470 E HA -0.092 4.257 4.350 -0.002 0.000 0.191 470 E C 1.701 178.227 176.600 -0.123 0.000 0.982 470 E CA 1.255 57.570 56.400 -0.143 0.000 0.809 470 E CB -0.502 29.142 29.700 -0.093 0.000 0.756 470 E HN 0.220 nan 8.360 nan 0.000 0.459 471 T N 0.631 115.121 114.554 -0.107 0.000 2.770 471 T HA -0.116 4.233 4.350 -0.002 0.000 0.263 471 T C 1.788 176.400 174.700 -0.146 0.000 1.039 471 T CA 0.780 62.818 62.100 -0.103 0.000 1.142 471 T CB -0.129 68.671 68.868 -0.114 0.000 0.868 471 T HN 0.080 nan 8.240 nan 0.000 0.435 472 R N 0.921 121.297 120.500 -0.208 0.000 2.211 472 R HA -0.103 4.236 4.340 -0.002 0.000 0.240 472 R C 2.500 178.692 176.300 -0.179 0.000 1.144 472 R CA 1.199 57.113 56.100 -0.309 0.000 0.992 472 R CB -0.067 30.033 30.300 -0.334 0.000 0.869 472 R HN 0.270 nan 8.270 nan 0.000 0.462 473 R N 0.477 120.899 120.500 -0.131 0.000 2.075 473 R HA -0.048 4.291 4.340 -0.002 0.000 0.220 473 R C 1.759 178.050 176.300 -0.014 0.000 1.118 473 R CA 1.052 57.092 56.100 -0.100 0.000 0.986 473 R CB 0.008 30.157 30.300 -0.252 0.000 0.884 473 R HN 0.091 nan 8.270 nan 0.000 0.439 474 K N 0.114 120.508 120.400 -0.009 0.000 2.034 474 K HA -0.177 4.142 4.320 -0.002 0.000 0.214 474 K C 2.132 178.811 176.600 0.131 0.000 1.051 474 K CA 2.557 58.892 56.287 0.080 0.000 0.931 474 K CB -0.378 32.164 32.500 0.071 0.000 0.715 474 K HN 0.430 nan 8.250 nan 0.000 0.446 475 T N 0.324 114.942 114.554 0.107 0.000 2.821 475 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 475 T C 1.873 176.752 174.700 0.297 0.000 1.046 475 T CA 0.980 63.211 62.100 0.217 0.000 1.139 475 T CB -0.318 68.636 68.868 0.143 0.000 0.871 475 T HN 0.081 nan 8.240 nan 0.000 0.454 476 L N 0.820 122.213 121.223 0.284 0.000 2.131 476 L HA 0.232 4.571 4.340 -0.002 0.000 0.210 476 L C 2.281 179.284 176.870 0.221 0.000 1.092 476 L CA 1.365 56.385 54.840 0.299 0.000 0.759 476 L CB -0.903 41.345 42.059 0.316 0.000 0.903 476 L HN 0.438 nan 8.230 nan 0.000 0.435 477 L N -1.065 120.294 121.223 0.228 0.000 2.109 477 L HA -0.022 4.317 4.340 -0.002 0.000 0.207 477 L C 2.449 179.500 176.870 0.302 0.000 1.086 477 L CA 1.315 56.336 54.840 0.302 0.000 0.760 477 L CB -0.418 41.801 42.059 0.267 0.000 0.910 477 L HN 0.267 nan 8.230 nan 0.000 0.437 478 A N 0.150 123.130 122.820 0.267 0.000 1.908 478 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 478 A C 2.265 179.995 177.584 0.244 0.000 1.181 478 A CA 1.872 54.090 52.037 0.303 0.000 0.627 478 A CB -0.930 18.301 19.000 0.384 0.000 0.818 478 A HN 0.553 nan 8.150 nan 0.000 0.445 479 L N -1.939 119.253 121.223 -0.051 0.000 1.963 479 L HA -0.246 4.093 4.340 -0.002 0.000 0.220 479 L C 2.421 179.180 176.870 -0.184 0.000 1.076 479 L CA 2.475 56.987 54.840 -0.547 0.000 0.772 479 L CB -0.426 41.168 42.059 -0.775 0.000 0.892 479 L HN 0.432 nan 8.230 nan 0.000 0.435 480 F N 0.510 120.280 119.950 -0.301 0.000 2.026 480 F HA -0.287 4.239 4.527 -0.002 0.000 0.296 480 F C 2.626 178.402 175.800 -0.040 0.000 1.133 480 F CA 2.309 60.062 58.000 -0.410 0.000 1.188 480 F CB -0.922 37.730 39.000 -0.580 0.000 0.968 480 F HN 0.093 nan 8.300 nan 0.000 0.476 481 T N 0.200 114.967 114.554 0.356 0.000 2.649 481 T HA -0.272 4.077 4.350 -0.002 0.000 0.268 481 T C 1.483 176.348 174.700 0.275 0.000 1.036 481 T CA 1.917 64.252 62.100 0.392 0.000 1.157 481 T CB -0.534 68.499 68.868 0.276 0.000 0.861 481 T HN 0.236 nan 8.240 nan 0.000 0.445 482 D N -0.183 120.350 120.400 0.221 0.000 2.078 482 D HA -0.106 4.533 4.640 -0.002 0.000 0.193 482 D C 1.971 178.241 176.300 -0.050 0.000 0.990 482 D CA 1.104 55.236 54.000 0.220 0.000 0.827 482 D CB -0.664 40.427 40.800 0.485 0.000 0.975 482 D HN 0.425 nan 8.370 nan 0.000 0.451 483 H N 0.608 119.398 119.070 -0.466 0.000 2.321 483 H HA -0.052 4.503 4.556 -0.002 0.000 0.300 483 H C 1.758 176.626 175.328 -0.766 0.000 1.087 483 H CA 1.376 56.875 56.048 -0.914 0.000 1.319 483 H CB 0.331 29.380 29.762 -1.189 0.000 1.379 483 H HN 0.051 nan 8.280 nan 0.000 0.501 484 Q N -1.137 118.264 119.800 -0.665 0.000 2.311 484 Q HA -0.076 4.263 4.340 -0.002 0.000 0.203 484 Q C 1.827 177.207 176.000 -1.035 0.000 0.954 484 Q CA 0.727 55.834 55.803 -1.159 0.000 0.885 484 Q CB 0.280 27.848 28.738 -1.950 0.000 0.963 484 Q HN 0.624 nan 8.270 nan 0.000 0.471 485 W N -1.409 119.698 121.300 -0.321 0.000 4.332 485 W HA 0.089 4.748 4.660 -0.002 0.000 0.205 485 W C 1.895 178.355 176.519 -0.099 0.000 0.907 485 W CA -0.023 57.209 57.345 -0.188 0.000 2.184 485 W CB -0.379 29.002 29.460 -0.132 0.000 0.933 485 W HN -0.214 nan 8.180 nan 0.000 0.867 486 V N 1.830 121.892 119.914 0.246 0.000 2.282 486 V HA -0.312 3.807 4.120 -0.002 0.000 0.249 486 V C 2.501 178.701 176.094 0.176 0.000 1.057 486 V CA 2.874 65.332 62.300 0.264 0.000 1.032 486 V CB -1.677 30.347 31.823 0.335 0.000 0.645 486 V HN 0.151 nan 8.190 nan 0.000 0.447 487 A N 0.578 123.434 122.820 0.059 0.000 1.865 487 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 487 A C 0.657 178.226 177.584 -0.024 0.000 1.191 487 A CA 2.239 54.289 52.037 0.021 0.000 0.623 487 A CB -1.975 16.978 19.000 -0.079 0.000 0.826 487 A HN 0.551 nan 8.150 nan 0.000 0.444 488 P HA -0.090 nan 4.420 nan 0.000 0.217 488 P C 1.740 179.027 177.300 -0.020 0.000 1.150 488 P CA 1.819 64.846 63.100 -0.122 0.000 0.832 488 P CB -0.100 31.460 31.700 -0.233 0.000 0.787 489 A N -0.398 122.448 122.820 0.044 0.000 1.835 489 A HA -0.185 4.134 4.320 -0.002 0.000 0.215 489 A C 2.334 180.073 177.584 0.259 0.000 1.199 489 A CA 2.179 54.293 52.037 0.127 0.000 0.615 489 A CB -1.774 17.325 19.000 0.165 0.000 0.838 489 A HN 0.006 nan 8.150 nan 0.000 0.444 490 V N 0.142 120.222 119.914 0.278 0.000 2.324 490 V HA -0.306 3.813 4.120 -0.002 0.000 0.250 490 V C 3.064 179.209 176.094 0.085 0.000 1.060 490 V CA 2.114 64.485 62.300 0.118 0.000 1.042 490 V CB -1.509 30.348 31.823 0.056 0.000 0.650 490 V HN 0.657 nan 8.190 nan 0.000 0.450 491 A N -0.245 122.620 122.820 0.074 0.000 1.892 491 A HA -0.306 4.013 4.320 -0.002 0.000 0.218 491 A C 2.409 180.029 177.584 0.060 0.000 1.188 491 A CA 2.905 54.976 52.037 0.056 0.000 0.631 491 A CB -1.168 17.841 19.000 0.015 0.000 0.822 491 A HN 0.512 nan 8.150 nan 0.000 0.447 492 T N 0.061 114.644 114.554 0.049 0.000 2.674 492 T HA -0.023 4.326 4.350 -0.002 0.000 0.265 492 T C 2.269 177.029 174.700 0.100 0.000 1.039 492 T CA 1.886 64.022 62.100 0.059 0.000 1.150 492 T CB -0.600 68.292 68.868 0.040 0.000 0.864 492 T HN 0.654 nan 8.240 nan 0.000 0.427 493 A N 1.665 124.506 122.820 0.035 0.000 1.917 493 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 493 A C 2.040 179.627 177.584 0.004 0.000 1.182 493 A CA 2.273 54.244 52.037 -0.110 0.000 0.633 493 A CB -0.897 17.808 19.000 -0.492 0.000 0.819 493 A HN 0.449 nan 8.150 nan 0.000 0.448 494 D N -0.378 120.081 120.400 0.097 0.000 2.117 494 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 494 D C 1.867 178.280 176.300 0.188 0.000 0.987 494 D CA 1.154 55.285 54.000 0.219 0.000 0.829 494 D CB -0.148 40.758 40.800 0.176 0.000 0.961 494 D HN 0.472 nan 8.370 nan 0.000 0.460 495 L N -0.523 120.812 121.223 0.186 0.000 2.127 495 L HA -0.062 4.277 4.340 -0.002 0.000 0.203 495 L C 2.357 179.490 176.870 0.437 0.000 1.080 495 L CA 0.723 55.719 54.840 0.261 0.000 0.768 495 L CB -0.340 41.877 42.059 0.262 0.000 0.924 495 L HN 0.201 nan 8.230 nan 0.000 0.444 496 H N 0.022 119.266 119.070 0.290 0.000 2.422 496 H HA -0.136 4.419 4.556 -0.002 0.000 0.298 496 H C 2.532 178.081 175.328 0.368 0.000 1.098 496 H CA 1.899 58.159 56.048 0.353 0.000 1.315 496 H CB 0.198 30.023 29.762 0.106 0.000 1.382 496 H HN 0.413 nan 8.280 nan 0.000 0.523 497 S N 0.483 116.410 115.700 0.379 0.000 2.348 497 S HA -0.158 4.311 4.470 -0.002 0.000 0.219 497 S C 1.953 176.672 174.600 0.197 0.000 1.033 497 S CA 1.058 59.426 58.200 0.280 0.000 0.974 497 S CB -0.536 62.833 63.200 0.281 0.000 0.868 497 S HN 0.403 nan 8.310 nan 0.000 0.459 498 N N 0.582 119.350 118.700 0.114 0.000 2.586 498 N HA -0.078 4.661 4.740 -0.002 0.000 0.191 498 N C 0.219 175.596 175.510 -0.222 0.000 1.085 498 N CA 0.872 53.864 53.050 -0.096 0.000 0.921 498 N CB -0.527 37.819 38.487 -0.237 0.000 0.954 498 N HN 0.477 nan 8.380 nan 0.000 0.448 499 F N -1.321 118.713 119.950 0.139 0.000 2.698 499 F HA 0.427 4.953 4.527 -0.002 0.000 0.304 499 F C 1.711 177.543 175.800 0.053 0.000 1.108 499 F CA 0.145 58.175 58.000 0.050 0.000 1.263 499 F CB 0.746 39.712 39.000 -0.057 0.000 1.013 499 F HN 0.090 nan 8.300 nan 0.000 0.532 500 G N -0.546 108.395 108.800 0.236 0.000 2.308 500 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.221 500 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.221 500 G C 0.535 175.555 174.900 0.201 0.000 1.032 500 G CA 0.020 45.225 45.100 0.175 0.000 0.623 500 G HN 0.183 nan 8.290 nan 0.000 0.506 501 S N 3.330 119.216 115.700 0.310 0.000 2.544 501 S HA 0.418 4.887 4.470 -0.002 0.000 0.290 501 S C -2.234 172.508 174.600 0.236 0.000 1.276 501 S CA -0.093 58.306 58.200 0.331 0.000 1.075 501 S CB 1.193 64.734 63.200 0.570 0.000 0.849 501 S HN 0.300 nan 8.310 nan 0.000 0.494 502 P HA 0.235 nan 4.420 nan 0.000 0.276 502 P C -0.698 176.668 177.300 0.110 0.000 1.264 502 P CA -0.003 63.165 63.100 0.114 0.000 0.769 502 P CB 0.620 32.409 31.700 0.148 0.000 0.840 503 T N 3.532 118.079 114.554 -0.011 0.000 2.885 503 T HA 0.543 4.892 4.350 -0.002 0.000 0.285 503 T C -0.915 173.656 174.700 -0.214 0.000 1.019 503 T CA -0.232 61.865 62.100 -0.004 0.000 1.010 503 T CB 0.712 69.625 68.868 0.076 0.000 1.022 503 T HN 0.100 nan 8.240 nan 0.000 0.466 504 Y N 0.976 121.258 120.300 -0.029 0.000 2.406 504 Y HA 0.655 5.205 4.550 -0.002 0.000 0.340 504 Y C -0.786 175.245 175.900 0.219 0.000 0.975 504 Y CA -1.236 56.843 58.100 -0.035 0.000 1.056 504 Y CB 1.596 39.606 38.460 -0.750 0.000 1.210 504 Y HN 0.639 nan 8.280 nan 0.000 0.448 505 F N 4.699 125.008 119.950 0.599 0.000 2.532 505 F HA 0.664 5.191 4.527 -0.002 0.000 0.321 505 F C -1.284 174.921 175.800 0.676 0.000 1.089 505 F CA -1.379 56.894 58.000 0.455 0.000 0.926 505 F CB 1.178 40.341 39.000 0.271 0.000 1.168 505 F HN 0.428 nan 8.300 nan 0.000 0.459 506 Y N 2.447 122.950 120.300 0.338 0.000 2.553 506 Y HA 0.886 5.435 4.550 -0.002 0.000 0.347 506 Y C -1.721 174.234 175.900 0.092 0.000 1.019 506 Y CA -1.706 56.532 58.100 0.230 0.000 1.032 506 Y CB 1.183 39.692 38.460 0.082 0.000 1.284 506 Y HN 0.773 nan 8.280 nan 0.000 0.466 507 A N 3.186 126.129 122.820 0.204 0.000 2.330 507 A HA 0.654 4.973 4.320 -0.002 0.000 0.313 507 A C -2.182 175.538 177.584 0.226 0.000 1.124 507 A CA -0.517 51.487 52.037 -0.056 0.000 0.774 507 A CB 0.495 19.333 19.000 -0.270 0.000 1.198 507 A HN 0.692 nan 8.150 nan 0.000 0.465 508 F N 2.855 122.808 119.950 0.004 0.000 2.371 508 F HA 0.527 5.053 4.527 -0.002 0.000 0.363 508 F C -0.941 174.785 175.800 -0.123 0.000 1.122 508 F CA -0.600 57.418 58.000 0.030 0.000 1.129 508 F CB 0.704 39.764 39.000 0.100 0.000 1.173 508 F HN 0.539 nan 8.300 nan 0.000 0.489 509 Y N 5.208 125.248 120.300 -0.433 0.000 2.726 509 Y HA 0.321 4.870 4.550 -0.002 0.000 0.367 509 Y C -0.598 175.165 175.900 -0.228 0.000 1.038 509 Y CA -0.619 57.337 58.100 -0.240 0.000 1.174 509 Y CB -0.023 38.378 38.460 -0.098 0.000 1.265 509 Y HN 0.624 nan 8.280 nan 0.000 0.622 510 H N 0.704 119.511 119.070 -0.440 0.000 3.141 510 H HA 0.272 4.827 4.556 -0.002 0.000 0.309 510 H C -1.404 173.802 175.328 -0.204 0.000 1.083 510 H CA -0.814 55.052 56.048 -0.303 0.000 1.466 510 H CB 0.665 30.144 29.762 -0.470 0.000 2.095 510 H HN 0.426 nan 8.280 nan 0.000 0.467 511 H N 2.083 120.823 119.070 -0.550 0.000 2.908 511 H HA 0.519 5.074 4.556 -0.002 0.000 0.350 511 H C -0.749 174.477 175.328 -0.170 0.000 1.217 511 H CA -1.132 54.791 56.048 -0.208 0.000 1.168 511 H CB 0.932 30.654 29.762 -0.067 0.000 1.891 511 H HN 0.578 nan 8.280 nan 0.000 0.566 512 c N 1.733 120.387 118.600 0.090 0.000 2.347 512 c HA 0.199 4.769 4.570 -0.002 0.000 0.353 512 c C 0.241 174.243 174.090 -0.147 0.000 1.273 512 c CA -0.169 56.179 56.329 0.032 0.000 1.861 512 c CB -0.508 42.132 42.510 0.216 0.000 2.420 512 c HN 0.743 nan 8.230 nan 0.000 0.542 513 Q N 3.899 123.551 119.800 -0.247 0.000 2.361 513 Q HA 0.411 4.750 4.340 -0.002 0.000 0.250 513 Q C 0.453 176.386 176.000 -0.111 0.000 1.023 513 Q CA 0.361 56.046 55.803 -0.196 0.000 0.915 513 Q CB 0.728 29.341 28.738 -0.208 0.000 1.238 513 Q HN 0.935 nan 8.270 nan 0.000 0.451 514 T N -0.301 114.213 114.554 -0.066 0.000 2.768 514 T HA 0.456 4.805 4.350 -0.002 0.000 0.268 514 T C 0.254 174.925 174.700 -0.048 0.000 0.969 514 T CA 0.123 62.184 62.100 -0.065 0.000 1.008 514 T CB 0.659 69.494 68.868 -0.054 0.000 1.371 514 T HN 0.539 nan 8.240 nan 0.000 0.587 515 D N -1.265 119.110 120.400 -0.041 0.000 2.379 515 D HA 0.113 4.752 4.640 -0.002 0.000 0.208 515 D C 1.766 178.049 176.300 -0.029 0.000 1.065 515 D CA -0.078 53.903 54.000 -0.033 0.000 0.848 515 D CB 0.069 40.853 40.800 -0.026 0.000 0.949 515 D HN 0.245 nan 8.370 nan 0.000 0.509 516 Q N 0.476 120.260 119.800 -0.026 0.000 2.269 516 Q HA 0.081 4.420 4.340 -0.002 0.000 0.201 516 Q C 0.665 176.644 176.000 -0.034 0.000 0.946 516 Q CA 0.548 56.340 55.803 -0.020 0.000 0.877 516 Q CB 0.625 29.358 28.738 -0.009 0.000 0.963 516 Q HN 0.469 nan 8.270 nan 0.000 0.472 517 V N -0.452 119.433 119.914 -0.049 0.000 2.398 517 V HA 0.491 4.610 4.120 -0.002 0.000 0.286 517 V C -2.526 173.456 176.094 -0.186 0.000 1.026 517 V CA -2.631 59.605 62.300 -0.106 0.000 0.868 517 V CB 1.046 32.834 31.823 -0.059 0.000 0.982 517 V HN -0.117 nan 8.190 nan 0.000 0.443 518 P HA 0.123 nan 4.420 nan 0.000 0.269 518 P C 0.872 177.884 177.300 -0.478 0.000 1.205 518 P CA 0.741 63.553 63.100 -0.479 0.000 0.780 518 P CB 0.654 31.779 31.700 -0.958 0.000 0.858 519 A N 2.396 125.042 122.820 -0.291 0.000 1.929 519 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 519 A C 1.714 179.251 177.584 -0.079 0.000 1.176 519 A CA 1.001 52.974 52.037 -0.107 0.000 0.628 519 A CB -1.302 17.710 19.000 0.020 0.000 0.816 519 A HN 0.842 nan 8.150 nan 0.000 0.444 520 W N -0.489 120.846 121.300 0.059 0.000 2.825 520 W HA 0.458 5.117 4.660 -0.001 0.000 0.243 520 W C 0.542 177.084 176.519 0.039 0.000 1.293 520 W CA -0.049 57.326 57.345 0.051 0.000 1.403 520 W CB -0.930 28.552 29.460 0.037 0.000 1.134 520 W HN 0.362 nan 8.180 nan 0.000 0.666 521 A N 1.899 124.385 122.820 -0.557 0.000 2.272 521 A HA 0.368 4.687 4.320 -0.002 0.000 0.275 521 A C 0.065 177.458 177.584 -0.317 0.000 1.096 521 A CA -0.036 51.700 52.037 -0.501 0.000 0.822 521 A CB 0.593 19.125 19.000 -0.779 0.000 1.088 521 A HN 0.209 nan 8.150 nan 0.000 0.495 522 D N -0.979 119.199 120.400 -0.370 0.000 2.801 522 D HA 0.492 5.131 4.640 -0.002 0.000 0.277 522 D C -0.185 175.705 176.300 -0.683 0.000 1.125 522 D CA -0.119 53.557 54.000 -0.539 0.000 1.102 522 D CB 1.114 41.823 40.800 -0.152 0.000 1.400 522 D HN 0.703 nan 8.370 nan 0.000 0.601 523 A N 0.274 122.829 122.820 -0.442 0.000 2.524 523 A HA 0.408 4.727 4.320 -0.002 0.000 0.271 523 A C 0.287 177.784 177.584 -0.146 0.000 1.097 523 A CA 0.361 52.284 52.037 -0.190 0.000 0.791 523 A CB -0.768 18.198 19.000 -0.056 0.000 1.028 523 A HN 0.507 nan 8.150 nan 0.000 0.518 524 A N 2.493 125.254 122.820 -0.097 0.000 2.248 524 A HA 0.553 4.872 4.320 -0.002 0.000 0.316 524 A C 0.321 177.898 177.584 -0.012 0.000 1.101 524 A CA -0.589 51.407 52.037 -0.069 0.000 0.875 524 A CB -0.060 18.913 19.000 -0.045 0.000 1.207 524 A HN 1.032 nan 8.150 nan 0.000 0.504 525 H N -0.436 118.508 119.070 -0.210 0.000 3.217 525 H HA 0.303 4.858 4.556 -0.002 0.000 0.272 525 H C 1.348 176.660 175.328 -0.026 0.000 0.929 525 H CA 1.268 57.175 56.048 -0.235 0.000 1.425 525 H CB -0.285 29.303 29.762 -0.289 0.000 1.505 525 H HN 1.464 nan 8.280 nan 0.000 0.542 526 G N 4.589 113.397 108.800 0.014 0.000 2.194 526 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.236 526 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.236 526 G C 1.127 176.248 174.900 0.369 0.000 0.987 526 G CA 0.278 45.469 45.100 0.152 0.000 0.635 526 G HN 0.626 nan 8.290 nan 0.000 0.520 527 D N 0.994 121.566 120.400 0.285 0.000 2.384 527 D HA -0.040 4.599 4.640 -0.002 0.000 0.222 527 D C 2.344 178.810 176.300 0.275 0.000 0.976 527 D CA 1.256 55.464 54.000 0.347 0.000 0.915 527 D CB 0.115 41.101 40.800 0.309 0.000 0.896 527 D HN 0.784 nan 8.370 nan 0.000 0.523 528 E N 0.664 120.887 120.200 0.039 0.000 2.250 528 E HA -0.070 4.279 4.350 -0.002 0.000 0.192 528 E C 2.091 178.581 176.600 -0.185 0.000 0.986 528 E CA 0.287 56.454 56.400 -0.388 0.000 0.849 528 E CB -0.503 28.721 29.700 -0.795 0.000 0.797 528 E HN 0.045 nan 8.360 nan 0.000 0.482 529 V N 3.158 123.059 119.914 -0.022 0.000 2.278 529 V HA -0.200 3.919 4.120 -0.002 0.000 0.251 529 V C -0.233 175.665 176.094 -0.327 0.000 1.062 529 V CA 2.597 64.845 62.300 -0.087 0.000 1.038 529 V CB -1.810 30.079 31.823 0.110 0.000 0.646 529 V HN 0.316 nan 8.190 nan 0.000 0.447 530 P HA -0.151 nan 4.420 nan 0.000 0.226 530 P C 1.172 178.114 177.300 -0.597 0.000 1.153 530 P CA 1.599 64.181 63.100 -0.863 0.000 0.777 530 P CB -0.087 31.046 31.700 -0.945 0.000 0.794 531 Y N -0.961 119.093 120.300 -0.409 0.000 2.448 531 Y HA 0.003 4.552 4.550 -0.001 0.000 0.289 531 Y C 2.488 178.121 175.900 -0.443 0.000 1.114 531 Y CA 0.134 58.021 58.100 -0.354 0.000 1.235 531 Y CB -0.367 38.001 38.460 -0.155 0.000 1.045 531 Y HN -0.280 nan 8.280 nan 0.000 0.554 532 V N 0.172 119.866 119.914 -0.366 0.000 2.871 532 V HA -0.169 3.950 4.120 -0.002 0.000 0.256 532 V C 1.539 177.436 176.094 -0.328 0.000 1.082 532 V CA 1.270 63.267 62.300 -0.504 0.000 1.105 532 V CB -0.218 31.261 31.823 -0.572 0.000 0.713 532 V HN 0.410 nan 8.190 nan 0.000 0.473 533 L N 0.257 121.271 121.223 -0.349 0.000 2.607 533 L HA 0.337 4.676 4.340 -0.002 0.000 0.228 533 L C 1.700 178.376 176.870 -0.323 0.000 1.123 533 L CA 0.737 55.390 54.840 -0.311 0.000 0.890 533 L CB -0.425 41.417 42.059 -0.361 0.000 1.103 533 L HN 0.506 nan 8.230 nan 0.000 0.468 534 G N 0.650 109.226 108.800 -0.373 0.000 2.203 534 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.263 534 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.263 534 G C 0.965 175.583 174.900 -0.470 0.000 1.012 534 G CA 0.304 45.167 45.100 -0.395 0.000 0.749 534 G HN 0.221 nan 8.290 nan 0.000 0.512 535 I N 0.915 121.128 120.570 -0.596 0.000 2.151 535 I HA -0.142 4.027 4.170 -0.002 0.000 0.243 535 I C 0.591 176.255 176.117 -0.754 0.000 1.080 535 I CA 2.051 62.977 61.300 -0.623 0.000 1.339 535 I CB -1.950 35.589 38.000 -0.769 0.000 1.039 535 I HN 0.143 nan 8.210 nan 0.000 0.409 536 P HA -0.172 nan 4.420 nan 0.000 0.217 536 P C 1.982 178.982 177.300 -0.500 0.000 1.148 536 P CA 1.518 63.956 63.100 -1.104 0.000 0.834 536 P CB -0.134 30.953 31.700 -1.022 0.000 0.783 537 M N -1.358 117.989 119.600 -0.422 0.000 2.630 537 M HA -0.003 4.476 4.480 -0.002 0.000 0.254 537 M C 1.335 177.525 176.300 -0.182 0.000 1.092 537 M CA 1.226 56.361 55.300 -0.275 0.000 1.087 537 M CB -0.458 31.965 32.600 -0.294 0.000 1.453 537 M HN 0.066 nan 8.290 nan 0.000 0.509 538 I N -3.498 116.963 120.570 -0.181 0.000 3.966 538 I HA 0.523 4.692 4.170 -0.002 0.000 0.324 538 I C 0.547 176.640 176.117 -0.040 0.000 1.517 538 I CA -0.567 60.677 61.300 -0.093 0.000 1.117 538 I CB -0.190 37.761 38.000 -0.081 0.000 1.190 538 I HN 0.183 nan 8.210 nan 0.000 0.466 539 G N 2.424 111.208 108.800 -0.025 0.000 2.916 539 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.533 539 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.533 539 G C -2.624 172.396 174.900 0.199 0.000 1.516 539 G CA -0.839 44.324 45.100 0.104 0.000 0.944 539 G HN 0.313 nan 8.290 nan 0.000 0.555 540 P HA 0.230 nan 4.420 nan 0.000 0.266 540 P C 0.646 178.038 177.300 0.153 0.000 1.180 540 P CA 1.280 64.505 63.100 0.207 0.000 0.765 540 P CB 0.482 32.204 31.700 0.037 0.000 0.806 541 T N -2.054 112.604 114.554 0.174 0.000 2.901 541 T HA 0.285 4.634 4.350 -0.002 0.000 0.293 541 T C 0.989 175.742 174.700 0.089 0.000 1.084 541 T CA -0.728 61.448 62.100 0.127 0.000 1.008 541 T CB 1.523 70.487 68.868 0.160 0.000 1.170 541 T HN 0.401 nan 8.240 nan 0.000 0.509 542 E N -0.368 119.869 120.200 0.062 0.000 2.130 542 E HA -0.154 4.195 4.350 -0.002 0.000 0.196 542 E C 1.602 178.206 176.600 0.006 0.000 0.998 542 E CA 1.153 57.571 56.400 0.030 0.000 0.806 542 E CB -0.069 29.647 29.700 0.027 0.000 0.738 542 E HN 0.544 nan 8.360 nan 0.000 0.459 543 L N -0.244 120.982 121.223 0.004 0.000 2.034 543 L HA 0.027 4.366 4.340 -0.002 0.000 0.203 543 L C 0.374 177.015 176.870 -0.381 0.000 1.074 543 L CA 1.491 56.214 54.840 -0.195 0.000 0.748 543 L CB -0.110 41.791 42.059 -0.264 0.000 0.905 543 L HN 0.021 nan 8.230 nan 0.000 0.439 544 F N 1.454 121.380 119.950 -0.040 0.000 2.329 544 F HA 0.327 4.853 4.527 -0.002 0.000 0.362 544 F C -1.326 174.472 175.800 -0.002 0.000 1.113 544 F CA -1.921 56.078 58.000 -0.001 0.000 1.212 544 F CB 0.147 39.175 39.000 0.046 0.000 1.509 544 F HN 0.089 nan 8.300 nan 0.000 0.546 545 P HA -0.186 nan 4.420 nan 0.000 0.216 545 P C 0.997 178.199 177.300 -0.163 0.000 1.153 545 P CA 0.586 63.663 63.100 -0.037 0.000 0.848 545 P CB 0.057 31.730 31.700 -0.045 0.000 0.787 546 c N 2.111 120.557 118.600 -0.256 0.000 2.133 546 c HA -0.095 4.474 4.570 -0.002 0.000 0.391 546 c C 0.825 174.485 174.090 -0.716 0.000 1.507 546 c CA 0.090 56.130 56.329 -0.482 0.000 1.498 546 c CB -1.769 40.396 42.510 -0.575 0.000 2.583 546 c HN 0.246 nan 8.230 nan 0.000 0.570 547 N N 5.826 124.264 118.700 -0.435 0.000 2.968 547 N HA 0.260 4.999 4.740 -0.002 0.000 0.271 547 N C -0.545 174.817 175.510 -0.246 0.000 1.174 547 N CA -0.031 52.849 53.050 -0.284 0.000 1.096 547 N CB -0.293 38.112 38.487 -0.137 0.000 1.403 547 N HN 0.507 nan 8.380 nan 0.000 0.522 548 F N 0.584 120.513 119.950 -0.036 0.000 2.579 548 F HA -0.111 4.415 4.527 -0.002 0.000 0.397 548 F C 1.822 177.603 175.800 -0.032 0.000 1.027 548 F CA -0.192 57.778 58.000 -0.049 0.000 1.217 548 F CB -0.227 38.709 39.000 -0.107 0.000 0.986 548 F HN 0.197 nan 8.300 nan 0.000 0.551 549 S N 3.082 118.883 115.700 0.168 0.000 2.661 549 S HA 0.302 4.771 4.470 -0.002 0.000 0.265 549 S C 1.070 175.722 174.600 0.085 0.000 1.225 549 S CA -0.781 57.478 58.200 0.099 0.000 0.986 549 S CB 1.033 64.287 63.200 0.089 0.000 1.008 549 S HN 0.652 nan 8.310 nan 0.000 0.565 550 K N 0.521 120.950 120.400 0.049 0.000 2.211 550 K HA -0.035 4.284 4.320 -0.002 0.000 0.203 550 K C 1.850 178.461 176.600 0.019 0.000 1.050 550 K CA 1.078 57.378 56.287 0.022 0.000 0.945 550 K CB -0.330 32.178 32.500 0.012 0.000 0.732 550 K HN 0.473 nan 8.250 nan 0.000 0.451 551 N N 1.436 120.163 118.700 0.046 0.000 2.106 551 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 551 N C 1.267 176.807 175.510 0.051 0.000 1.029 551 N CA 1.199 54.270 53.050 0.035 0.000 0.848 551 N CB -0.199 38.324 38.487 0.060 0.000 1.007 551 N HN 0.195 nan 8.380 nan 0.000 0.423 552 D N 0.908 121.398 120.400 0.150 0.000 2.116 552 D HA -0.105 4.534 4.640 -0.002 0.000 0.193 552 D C 2.064 178.328 176.300 -0.059 0.000 0.998 552 D CA 0.791 54.913 54.000 0.203 0.000 0.836 552 D CB -0.237 40.739 40.800 0.293 0.000 0.951 552 D HN 0.046 nan 8.370 nan 0.000 0.449 553 V N 1.518 121.369 119.914 -0.105 0.000 2.515 553 V HA -0.194 3.925 4.120 -0.002 0.000 0.250 553 V C 2.307 178.305 176.094 -0.161 0.000 1.058 553 V CA 0.994 63.173 62.300 -0.201 0.000 1.064 553 V CB -0.353 31.375 31.823 -0.158 0.000 0.675 553 V HN 0.231 nan 8.190 nan 0.000 0.461 554 M N -0.155 119.393 119.600 -0.087 0.000 2.064 554 M HA -0.114 4.365 4.480 -0.002 0.000 0.260 554 M C 2.213 178.479 176.300 -0.058 0.000 1.073 554 M CA 2.000 57.258 55.300 -0.070 0.000 1.124 554 M CB -0.763 31.813 32.600 -0.040 0.000 1.326 554 M HN 0.301 nan 8.290 nan 0.000 0.410 555 L N -0.002 121.204 121.223 -0.027 0.000 2.131 555 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 555 L C 2.415 179.337 176.870 0.086 0.000 1.092 555 L CA 1.991 56.841 54.840 0.017 0.000 0.759 555 L CB -0.703 41.329 42.059 -0.046 0.000 0.903 555 L HN 0.471 nan 8.230 nan 0.000 0.435 556 S N -0.407 115.307 115.700 0.023 0.000 2.382 556 S HA -0.149 4.320 4.470 -0.002 0.000 0.228 556 S C 2.109 176.611 174.600 -0.163 0.000 1.027 556 S CA 1.277 59.421 58.200 -0.094 0.000 0.991 556 S CB -0.048 62.933 63.200 -0.365 0.000 0.823 556 S HN 0.605 nan 8.310 nan 0.000 0.469 557 A N 0.881 123.576 122.820 -0.209 0.000 1.898 557 A HA 0.030 4.349 4.320 -0.002 0.000 0.216 557 A C 2.314 179.891 177.584 -0.010 0.000 1.181 557 A CA 1.662 53.550 52.037 -0.247 0.000 0.620 557 A CB -1.049 17.793 19.000 -0.265 0.000 0.819 557 A HN 0.465 nan 8.150 nan 0.000 0.442 558 V N -0.249 119.664 119.914 -0.002 0.000 2.324 558 V HA -0.264 3.855 4.120 -0.002 0.000 0.250 558 V C 2.516 178.668 176.094 0.097 0.000 1.060 558 V CA 2.105 64.412 62.300 0.011 0.000 1.042 558 V CB -1.092 30.769 31.823 0.063 0.000 0.650 558 V HN 0.354 nan 8.190 nan 0.000 0.450 559 V N -0.549 119.459 119.914 0.157 0.000 2.270 559 V HA -0.295 3.824 4.120 -0.002 0.000 0.245 559 V C 2.454 178.656 176.094 0.179 0.000 1.043 559 V CA 2.416 64.827 62.300 0.184 0.000 1.014 559 V CB -0.552 31.202 31.823 -0.115 0.000 0.645 559 V HN 0.427 nan 8.190 nan 0.000 0.447 560 M N -0.312 119.326 119.600 0.064 0.000 2.106 560 M HA -0.206 4.273 4.480 -0.002 0.000 0.259 560 M C 2.229 178.693 176.300 0.272 0.000 1.068 560 M CA 2.219 57.610 55.300 0.153 0.000 1.100 560 M CB -1.024 31.694 32.600 0.196 0.000 1.351 560 M HN 0.385 nan 8.290 nan 0.000 0.404 561 T N -0.326 114.374 114.554 0.243 0.000 2.881 561 T HA -0.152 4.197 4.350 -0.002 0.000 0.270 561 T C 1.416 176.191 174.700 0.124 0.000 1.068 561 T CA 1.222 63.386 62.100 0.106 0.000 1.131 561 T CB -0.297 68.570 68.868 -0.002 0.000 0.871 561 T HN 0.270 nan 8.240 nan 0.000 0.479 562 Y N -0.187 120.297 120.300 0.306 0.000 2.114 562 Y HA 0.040 4.589 4.550 -0.002 0.000 0.284 562 Y C 2.431 178.500 175.900 0.282 0.000 1.119 562 Y CA 0.064 58.362 58.100 0.331 0.000 1.108 562 Y CB -0.771 38.041 38.460 0.585 0.000 0.995 562 Y HN 0.224 nan 8.280 nan 0.000 0.491 563 W N 0.813 122.229 121.300 0.193 0.000 2.290 563 W HA -0.339 4.320 4.660 -0.001 0.000 0.318 563 W C 2.562 179.106 176.519 0.041 0.000 1.248 563 W CA 2.523 59.899 57.345 0.052 0.000 1.263 563 W CB -0.857 28.593 29.460 -0.018 0.000 1.147 563 W HN 0.289 nan 8.180 nan 0.000 0.494 564 T N -1.987 112.719 114.554 0.254 0.000 2.770 564 T HA -0.170 4.179 4.350 -0.002 0.000 0.263 564 T C 1.462 176.189 174.700 0.046 0.000 1.039 564 T CA 1.481 63.636 62.100 0.093 0.000 1.142 564 T CB -0.768 68.126 68.868 0.043 0.000 0.868 564 T HN -0.091 nan 8.240 nan 0.000 0.435 565 N N 1.084 119.824 118.700 0.067 0.000 2.094 565 N HA -0.050 4.690 4.740 -0.002 0.000 0.191 565 N C 1.338 176.844 175.510 -0.007 0.000 1.023 565 N CA 1.262 54.327 53.050 0.024 0.000 0.857 565 N CB -0.834 37.685 38.487 0.055 0.000 1.013 565 N HN 0.466 nan 8.380 nan 0.000 0.426 566 F N 1.437 121.298 119.950 -0.148 0.000 2.069 566 F HA -0.153 4.373 4.527 -0.002 0.000 0.298 566 F C 2.174 177.866 175.800 -0.180 0.000 1.113 566 F CA 1.642 59.487 58.000 -0.257 0.000 1.214 566 F CB -0.783 37.968 39.000 -0.415 0.000 0.978 566 F HN 0.063 nan 8.300 nan 0.000 0.474 567 A N -0.155 122.569 122.820 -0.160 0.000 2.024 567 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 567 A C 2.222 179.689 177.584 -0.195 0.000 1.164 567 A CA 1.955 53.867 52.037 -0.209 0.000 0.643 567 A CB -0.664 18.276 19.000 -0.100 0.000 0.806 567 A HN 0.526 nan 8.150 nan 0.000 0.451 568 K N -1.373 118.938 120.400 -0.148 0.000 2.005 568 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 568 K C 2.131 178.648 176.600 -0.140 0.000 1.044 568 K CA 1.777 57.996 56.287 -0.114 0.000 0.942 568 K CB -0.164 32.292 32.500 -0.074 0.000 0.727 568 K HN 0.649 nan 8.250 nan 0.000 0.439 569 T N -4.166 110.288 114.554 -0.166 0.000 2.959 569 T HA 0.227 4.576 4.350 -0.002 0.000 0.254 569 T C 1.134 175.701 174.700 -0.222 0.000 1.003 569 T CA 0.469 62.477 62.100 -0.153 0.000 0.950 569 T CB 1.055 69.871 68.868 -0.087 0.000 1.090 569 T HN 0.326 nan 8.240 nan 0.000 0.503 570 G N 1.246 109.794 108.800 -0.420 0.000 2.130 570 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.216 570 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.216 570 G C -0.444 174.340 174.900 -0.194 0.000 0.999 570 G CA 0.059 44.826 45.100 -0.555 0.000 0.686 570 G HN 0.844 nan 8.290 nan 0.000 0.515 571 D N -0.684 119.619 120.400 -0.162 0.000 2.764 571 D HA 0.404 5.043 4.640 -0.002 0.000 0.227 571 D C -1.338 174.867 176.300 -0.159 0.000 1.347 571 D CA -1.376 52.537 54.000 -0.144 0.000 0.953 571 D CB 2.027 42.835 40.800 0.012 0.000 1.476 571 D HN -0.025 nan 8.370 nan 0.000 0.585 572 P HA -0.059 nan 4.420 nan 0.000 0.231 572 P C 0.195 177.618 177.300 0.205 0.000 1.158 572 P CA 0.765 63.804 63.100 -0.101 0.000 0.763 572 P CB 0.386 31.763 31.700 -0.537 0.000 0.805 573 N N -1.629 117.139 118.700 0.113 0.000 2.356 573 N HA 0.024 4.763 4.740 -0.002 0.000 0.178 573 N C 0.501 176.062 175.510 0.085 0.000 1.075 573 N CA 0.042 53.192 53.050 0.168 0.000 0.889 573 N CB 0.157 38.762 38.487 0.197 0.000 0.999 573 N HN 0.085 nan 8.380 nan 0.000 0.464 574 Q N 0.176 120.003 119.800 0.044 0.000 2.309 574 Q HA 0.272 4.611 4.340 -0.002 0.000 0.264 574 Q C -1.931 174.066 176.000 -0.005 0.000 1.008 574 Q CA -1.896 53.919 55.803 0.018 0.000 0.853 574 Q CB 2.210 30.956 28.738 0.013 0.000 1.314 574 Q HN 0.056 nan 8.270 nan 0.000 0.448 575 P HA -0.001 nan 4.420 nan 0.000 0.221 575 P C 0.669 177.963 177.300 -0.011 0.000 1.152 575 P CA 0.277 63.371 63.100 -0.010 0.000 0.851 575 P CB 0.640 32.328 31.700 -0.020 0.000 0.833 593 V N -0.552 119.429 119.914 0.112 0.000 2.525 593 V HA 0.964 5.083 4.120 -0.002 0.000 0.299 593 V C -0.362 175.864 176.094 0.220 0.000 1.034 593 V CA -0.959 61.427 62.300 0.142 0.000 0.863 593 V CB 1.694 33.601 31.823 0.140 0.000 0.999 593 V HN 0.230 nan 8.190 nan 0.000 0.423 594 A N 4.954 127.897 122.820 0.205 0.000 2.260 594 A HA 0.576 4.895 4.320 -0.002 0.000 0.314 594 A C -0.545 177.244 177.584 0.342 0.000 1.257 594 A CA -0.466 51.732 52.037 0.268 0.000 0.871 594 A CB 0.656 19.776 19.000 0.200 0.000 1.166 594 A HN 1.125 nan 8.150 nan 0.000 0.522 595 W N 5.399 126.817 121.300 0.196 0.000 2.429 595 W HA 0.225 4.884 4.660 -0.002 0.000 0.431 595 W C -0.300 176.382 176.519 0.271 0.000 1.038 595 W CA -0.235 57.211 57.345 0.168 0.000 1.635 595 W CB -0.633 28.854 29.460 0.046 0.000 1.721 595 W HN 0.682 nan 8.180 nan 0.000 0.366 596 T N 5.611 120.464 114.554 0.498 0.000 2.795 596 T HA 0.132 4.481 4.350 -0.002 0.000 0.314 596 T C 0.829 175.705 174.700 0.295 0.000 1.069 596 T CA -0.231 62.064 62.100 0.324 0.000 1.071 596 T CB 0.829 69.805 68.868 0.180 0.000 0.988 596 T HN 0.126 nan 8.240 nan 0.000 0.543 597 R N 0.445 120.969 120.500 0.039 0.000 2.539 597 R HA 0.165 4.504 4.340 -0.002 0.000 0.275 597 R C -0.590 175.687 176.300 -0.040 0.000 1.077 597 R CA -0.391 55.565 56.100 -0.239 0.000 1.097 597 R CB 0.397 30.506 30.300 -0.317 0.000 1.018 597 R HN 0.616 nan 8.270 nan 0.000 0.483 598 Y N 1.600 121.823 120.300 -0.128 0.000 2.336 598 Y HA 0.099 4.648 4.550 -0.002 0.000 0.335 598 Y C -0.231 175.664 175.900 -0.009 0.000 1.046 598 Y CA -0.116 57.993 58.100 0.015 0.000 1.198 598 Y CB 0.716 39.251 38.460 0.125 0.000 1.182 598 Y HN 0.584 nan 8.280 nan 0.000 0.502 599 S N 3.724 119.311 115.700 -0.189 0.000 2.570 599 S HA 0.234 4.703 4.470 -0.002 0.000 0.286 599 S C 0.446 174.944 174.600 -0.170 0.000 1.099 599 S CA -0.906 57.268 58.200 -0.043 0.000 0.913 599 S CB 1.923 65.084 63.200 -0.064 0.000 1.085 599 S HN 0.846 nan 8.310 nan 0.000 0.480 600 Q N 1.129 120.952 119.800 0.038 0.000 2.170 600 Q HA -0.106 4.233 4.340 -0.002 0.000 0.203 600 Q C 1.868 177.862 176.000 -0.011 0.000 0.976 600 Q CA 1.593 57.432 55.803 0.061 0.000 0.858 600 Q CB -0.138 28.661 28.738 0.101 0.000 0.907 600 Q HN 0.808 nan 8.270 nan 0.000 0.433 601 K N -0.669 119.713 120.400 -0.030 0.000 2.217 601 K HA -0.123 4.196 4.320 -0.002 0.000 0.202 601 K C 0.469 177.057 176.600 -0.020 0.000 1.051 601 K CA 1.575 57.860 56.287 -0.004 0.000 0.952 601 K CB 0.362 32.859 32.500 -0.006 0.000 0.736 601 K HN 0.232 nan 8.250 nan 0.000 0.453 602 D N -0.221 120.079 120.400 -0.167 0.000 2.480 602 D HA -0.007 4.632 4.640 -0.002 0.000 0.243 602 D C -0.429 175.509 176.300 -0.604 0.000 1.120 602 D CA 0.063 53.883 54.000 -0.301 0.000 0.835 602 D CB 0.598 41.279 40.800 -0.199 0.000 1.204 602 D HN 0.137 nan 8.370 nan 0.000 0.513 603 Q N 1.080 120.485 119.800 -0.659 0.000 2.423 603 Q HA -0.180 4.159 4.340 -0.002 0.000 0.332 603 Q C -0.351 175.336 176.000 -0.521 0.000 1.355 603 Q CA 0.311 55.526 55.803 -0.981 0.000 0.947 603 Q CB -1.580 26.849 28.738 -0.516 0.000 1.189 603 Q HN 0.402 nan 8.270 nan 0.000 0.418 604 L N 1.819 122.830 121.223 -0.352 0.000 2.410 604 L HA 0.275 4.614 4.340 -0.002 0.000 0.273 604 L C 0.262 177.282 176.870 0.249 0.000 1.144 604 L CA -0.276 54.535 54.840 -0.048 0.000 0.863 604 L CB -0.130 41.912 42.059 -0.029 0.000 1.140 604 L HN 0.222 nan 8.230 nan 0.000 0.463 605 Y N 2.405 122.805 120.300 0.166 0.000 2.536 605 Y HA 0.649 5.198 4.550 -0.002 0.000 0.347 605 Y C -0.963 175.002 175.900 0.109 0.000 1.000 605 Y CA -1.948 56.336 58.100 0.306 0.000 1.051 605 Y CB 1.298 39.968 38.460 0.350 0.000 1.259 605 Y HN 0.338 nan 8.280 nan 0.000 0.468 606 L N 4.393 125.548 121.223 -0.114 0.000 2.260 606 L HA 0.285 4.624 4.340 -0.002 0.000 0.289 606 L C -0.292 176.482 176.870 -0.159 0.000 1.057 606 L CA -0.181 54.362 54.840 -0.495 0.000 0.811 606 L CB 0.070 41.269 42.059 -1.433 0.000 1.184 606 L HN 0.876 nan 8.230 nan 0.000 0.429 607 H N 7.057 126.012 119.070 -0.192 0.000 3.118 607 H HA 0.198 4.753 4.556 -0.002 0.000 0.266 607 H C -0.439 174.898 175.328 0.015 0.000 1.465 607 H CA -0.204 55.868 56.048 0.040 0.000 1.460 607 H CB 0.013 29.753 29.762 -0.036 0.000 1.661 607 H HN 0.596 nan 8.280 nan 0.000 0.516 608 I N 5.162 125.734 120.570 0.003 0.000 2.421 608 I HA 0.163 4.332 4.170 -0.002 0.000 0.291 608 I C 1.091 177.154 176.117 -0.090 0.000 1.089 608 I CA 0.469 61.782 61.300 0.022 0.000 1.354 608 I CB 0.758 38.868 38.000 0.183 0.000 1.413 608 I HN 0.630 nan 8.210 nan 0.000 0.513 609 G N 4.817 113.598 108.800 -0.032 0.000 2.694 609 G HA2 0.326 4.285 3.960 -0.002 0.000 0.246 609 G HA3 0.326 4.285 3.960 -0.002 0.000 0.246 609 G C 0.057 174.898 174.900 -0.098 0.000 1.205 609 G CA -0.592 44.466 45.100 -0.071 0.000 0.891 609 G HN 0.399 nan 8.290 nan 0.000 0.515 610 L N -0.429 120.759 121.223 -0.057 0.000 2.492 610 L HA 0.233 4.572 4.340 -0.002 0.000 0.223 610 L C 0.624 177.483 176.870 -0.018 0.000 1.132 610 L CA 0.823 55.614 54.840 -0.082 0.000 0.850 610 L CB 0.036 42.074 42.059 -0.036 0.000 0.966 610 L HN 0.200 nan 8.230 nan 0.000 0.454 611 K N -0.376 120.034 120.400 0.017 0.000 3.163 611 K HA 0.260 4.579 4.320 -0.002 0.000 0.186 611 K C -2.462 174.158 176.600 0.032 0.000 1.111 611 K CA -1.636 54.659 56.287 0.013 0.000 0.918 611 K CB -0.022 32.471 32.500 -0.011 0.000 1.059 611 K HN -0.158 nan 8.250 nan 0.000 0.558 612 P HA -0.115 nan 4.420 nan 0.000 0.263 612 P C -0.542 176.772 177.300 0.023 0.000 1.168 612 P CA 0.468 63.604 63.100 0.060 0.000 0.759 612 P CB 0.465 32.221 31.700 0.093 0.000 0.782 613 R N 0.153 120.647 120.500 -0.010 0.000 2.725 613 R HA 0.399 4.738 4.340 -0.002 0.000 0.254 613 R C -1.861 174.367 176.300 -0.120 0.000 1.076 613 R CA -0.972 55.096 56.100 -0.053 0.000 0.940 613 R CB 0.271 30.530 30.300 -0.069 0.000 1.260 613 R HN 0.060 nan 8.270 nan 0.000 0.466 614 V N 3.270 123.110 119.914 -0.124 0.000 2.508 614 V HA 0.297 4.416 4.120 -0.002 0.000 0.281 614 V C 0.227 176.170 176.094 -0.251 0.000 1.041 614 V CA -0.008 62.175 62.300 -0.195 0.000 1.016 614 V CB 0.830 32.604 31.823 -0.081 0.000 0.984 614 V HN 0.680 nan 8.190 nan 0.000 0.478 615 K N 3.495 123.598 120.400 -0.495 0.000 2.346 615 K HA 0.677 4.996 4.320 -0.002 0.000 0.238 615 K C -0.479 175.928 176.600 -0.322 0.000 1.039 615 K CA -0.898 55.151 56.287 -0.397 0.000 0.861 615 K CB 2.315 34.576 32.500 -0.399 0.000 1.278 615 K HN 0.882 nan 8.250 nan 0.000 0.460 616 E N 0.149 120.348 120.200 -0.001 0.000 2.299 616 E HA 0.281 4.630 4.350 -0.002 0.000 0.265 616 E C -1.006 175.760 176.600 0.276 0.000 0.911 616 E CA -0.823 55.595 56.400 0.030 0.000 0.789 616 E CB 1.122 30.725 29.700 -0.162 0.000 1.246 616 E HN 0.543 nan 8.360 nan 0.000 0.427 617 H N 0.263 119.470 119.070 0.228 0.000 2.631 617 H HA -0.241 4.314 4.556 -0.002 0.000 0.322 617 H C -0.988 174.425 175.328 0.142 0.000 1.035 617 H CA 0.711 56.837 56.048 0.130 0.000 1.070 617 H CB -1.877 27.924 29.762 0.065 0.000 1.622 617 H HN 0.533 nan 8.280 nan 0.000 0.373 618 Y N 2.935 123.180 120.300 -0.092 0.000 2.717 618 Y HA -0.050 4.499 4.550 -0.002 0.000 0.330 618 Y C 1.327 177.180 175.900 -0.078 0.000 1.217 618 Y CA 0.431 58.311 58.100 -0.366 0.000 1.506 618 Y CB 0.383 38.293 38.460 -0.917 0.000 1.268 618 Y HN 0.529 nan 8.280 nan 0.000 0.561 619 R N 3.148 123.307 120.500 -0.568 0.000 3.460 619 R HA -0.331 4.008 4.340 -0.002 0.000 0.254 619 R C 1.450 177.673 176.300 -0.129 0.000 1.028 619 R CA 0.381 56.254 56.100 -0.379 0.000 0.688 619 R CB -1.730 28.264 30.300 -0.510 0.000 1.062 619 R HN 0.829 nan 8.270 nan 0.000 0.463 620 A N 0.668 123.460 122.820 -0.047 0.000 1.954 620 A HA -0.373 3.946 4.320 -0.002 0.000 0.222 620 A C 1.861 179.425 177.584 -0.034 0.000 1.199 620 A CA 2.259 54.290 52.037 -0.010 0.000 0.657 620 A CB -0.427 18.559 19.000 -0.023 0.000 0.823 620 A HN 0.584 nan 8.150 nan 0.000 0.463 621 N N -0.658 118.008 118.700 -0.057 0.000 2.028 621 N HA -0.131 4.608 4.740 -0.002 0.000 0.194 621 N C 1.759 177.223 175.510 -0.077 0.000 1.050 621 N CA 1.771 54.778 53.050 -0.073 0.000 0.848 621 N CB -0.142 38.290 38.487 -0.092 0.000 1.038 621 N HN 0.327 nan 8.380 nan 0.000 0.423 622 K N 0.319 120.676 120.400 -0.073 0.000 2.057 622 K HA -0.030 4.289 4.320 -0.002 0.000 0.207 622 K C 2.058 178.723 176.600 0.109 0.000 1.049 622 K CA 0.658 56.921 56.287 -0.041 0.000 0.931 622 K CB -0.928 31.629 32.500 0.094 0.000 0.714 622 K HN 0.114 nan 8.250 nan 0.000 0.440 623 V N 2.631 122.629 119.914 0.140 0.000 2.380 623 V HA -0.257 3.862 4.120 -0.002 0.000 0.251 623 V C 2.238 178.423 176.094 0.152 0.000 1.063 623 V CA 1.750 64.162 62.300 0.187 0.000 1.055 623 V CB -0.529 31.361 31.823 0.111 0.000 0.657 623 V HN 0.405 nan 8.190 nan 0.000 0.455 624 N N -0.236 118.504 118.700 0.066 0.000 2.333 624 N HA -0.069 4.670 4.740 -0.002 0.000 0.178 624 N C 1.820 177.341 175.510 0.018 0.000 1.018 624 N CA 1.084 54.161 53.050 0.044 0.000 0.882 624 N CB 0.092 38.581 38.487 0.002 0.000 0.984 624 N HN 0.472 nan 8.380 nan 0.000 0.434 625 L N 0.055 121.229 121.223 -0.082 0.000 2.042 625 L HA -0.082 4.257 4.340 -0.002 0.000 0.210 625 L C 1.713 178.486 176.870 -0.162 0.000 1.076 625 L CA 1.685 56.388 54.840 -0.228 0.000 0.749 625 L CB -0.706 41.053 42.059 -0.500 0.000 0.893 625 L HN 0.192 nan 8.230 nan 0.000 0.432 626 W N -0.937 120.420 121.300 0.095 0.000 2.494 626 W HA 0.068 4.727 4.660 -0.002 0.000 0.286 626 W C 2.172 178.716 176.519 0.043 0.000 1.218 626 W CA 0.271 57.669 57.345 0.089 0.000 1.313 626 W CB -0.042 29.455 29.460 0.061 0.000 1.105 626 W HN 0.046 nan 8.180 nan 0.000 0.561 627 L N -0.452 120.928 121.223 0.261 0.000 2.477 627 L HA 0.075 4.414 4.340 -0.002 0.000 0.220 627 L C 2.143 179.090 176.870 0.127 0.000 1.106 627 L CA 0.581 55.511 54.840 0.150 0.000 0.851 627 L CB -0.253 41.874 42.059 0.113 0.000 0.994 627 L HN -0.105 nan 8.230 nan 0.000 0.462 628 E N -0.276 120.009 120.200 0.142 0.000 2.307 628 E HA 0.041 4.390 4.350 -0.002 0.000 0.192 628 E C 1.763 178.523 176.600 0.268 0.000 0.967 628 E CA 0.275 56.785 56.400 0.183 0.000 1.042 628 E CB -0.259 29.522 29.700 0.134 0.000 1.126 628 E HN 0.096 nan 8.360 nan 0.000 0.484 629 L N 1.408 122.714 121.223 0.139 0.000 1.988 629 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 629 L C 2.322 179.263 176.870 0.117 0.000 1.071 629 L CA 1.397 56.300 54.840 0.104 0.000 0.744 629 L CB -0.696 41.356 42.059 -0.012 0.000 0.893 629 L HN -0.063 nan 8.230 nan 0.000 0.433 630 V N 0.486 120.443 119.914 0.071 0.000 2.317 630 V HA -0.272 3.847 4.120 -0.002 0.000 0.251 630 V C -0.119 176.060 176.094 0.142 0.000 1.065 630 V CA 2.509 64.863 62.300 0.090 0.000 1.049 630 V CB -1.887 30.047 31.823 0.186 0.000 0.651 630 V HN 0.398 nan 8.190 nan 0.000 0.450 631 P HA -0.090 nan 4.420 nan 0.000 0.214 631 P C 1.453 178.795 177.300 0.069 0.000 1.162 631 P CA 1.425 64.574 63.100 0.082 0.000 0.874 631 P CB -0.130 31.575 31.700 0.008 0.000 0.784 632 H N -1.118 117.991 119.070 0.065 0.000 2.394 632 H HA -0.133 4.422 4.556 -0.002 0.000 0.297 632 H C 1.853 177.213 175.328 0.053 0.000 1.113 632 H CA 1.272 57.349 56.048 0.049 0.000 1.277 632 H CB -0.825 28.952 29.762 0.026 0.000 1.370 632 H HN 0.049 nan 8.280 nan 0.000 0.506 633 L N -0.941 120.390 121.223 0.179 0.000 2.049 633 L HA -0.144 4.195 4.340 -0.002 0.000 0.203 633 L C 2.268 179.209 176.870 0.119 0.000 1.074 633 L CA 1.039 55.946 54.840 0.112 0.000 0.749 633 L CB -0.474 41.626 42.059 0.069 0.000 0.907 633 L HN 0.433 nan 8.230 nan 0.000 0.439 634 H N 0.414 119.509 119.070 0.042 0.000 2.567 634 H HA -0.082 4.473 4.556 -0.002 0.000 0.281 634 H C 0.451 175.806 175.328 0.046 0.000 1.055 634 H CA 0.576 56.654 56.048 0.051 0.000 1.185 634 H CB -0.161 29.656 29.762 0.091 0.000 1.325 634 H HN 0.250 nan 8.280 nan 0.000 0.622 635 N N 0.012 118.812 118.700 0.167 0.000 2.389 635 N HA 0.242 4.981 4.740 -0.002 0.000 0.260 635 N C -1.046 174.505 175.510 0.070 0.000 1.191 635 N CA -0.148 52.968 53.050 0.110 0.000 0.885 635 N CB 0.362 38.890 38.487 0.069 0.000 1.162 635 N HN 0.173 nan 8.380 nan 0.000 0.512 636 L N 0.000 121.250 121.223 0.044 0.000 2.949 636 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 636 L CA 0.000 54.853 54.840 0.022 0.000 0.813 636 L CB 0.000 42.074 42.059 0.025 0.000 0.961 636 L HN 0.000 nan 8.230 nan 0.000 0.502