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 3mby_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.717 174.700 0.028 0.000 1.109 10 T CA 0.000 62.110 62.100 0.017 0.000 1.349 10 T CB 0.000 68.878 68.868 0.017 0.000 0.612 11 L N 0.711 121.949 121.223 0.026 0.000 2.079 11 L HA 0.028 4.166 4.340 -0.338 0.000 0.210 11 L C 1.331 178.243 176.870 0.070 0.000 1.081 11 L CA 1.180 56.043 54.840 0.039 0.000 0.752 11 L CB -0.152 41.923 42.059 0.026 0.000 0.896 11 L HN 0.318 nan 8.230 nan 0.000 0.433 12 N N -0.349 118.396 118.700 0.075 0.000 2.480 12 N HA 0.117 4.655 4.740 -0.338 0.000 0.281 12 N C 1.280 176.821 175.510 0.053 0.000 1.381 12 N CA 0.449 53.552 53.050 0.088 0.000 0.903 12 N CB 1.090 39.642 38.487 0.107 0.000 1.274 12 N HN 0.139 nan 8.380 nan 0.000 0.505 13 G N 0.795 109.626 108.800 0.052 0.000 2.469 13 G HA2 -0.247 3.510 3.960 -0.338 0.000 0.219 13 G HA3 -0.247 3.510 3.960 -0.338 0.000 0.219 13 G C 1.490 176.396 174.900 0.011 0.000 1.150 13 G CA 1.198 46.316 45.100 0.031 0.000 0.763 13 G HN 0.394 nan 8.290 nan 0.000 0.561 14 G N 0.967 109.810 108.800 0.071 0.000 2.440 14 G HA2 -0.181 3.576 3.960 -0.338 0.000 0.218 14 G HA3 -0.181 3.576 3.960 -0.338 0.000 0.218 14 G C 1.777 176.401 174.900 -0.461 0.000 1.154 14 G CA 0.897 46.035 45.100 0.062 0.000 0.767 14 G HN 0.459 nan 8.290 nan 0.000 0.552 15 I N 1.384 121.748 120.570 -0.343 0.000 2.202 15 I HA -0.150 3.817 4.170 -0.338 0.000 0.242 15 I C 3.243 179.206 176.117 -0.256 0.000 1.091 15 I CA 1.714 62.764 61.300 -0.417 0.000 1.368 15 I CB -0.578 37.340 38.000 -0.137 0.000 1.058 15 I HN 0.331 nan 8.210 nan 0.000 0.410 16 T N -2.120 112.357 114.554 -0.129 0.000 2.788 16 T HA -0.175 3.973 4.350 -0.338 0.000 0.268 16 T C 1.539 176.185 174.700 -0.090 0.000 1.044 16 T CA 1.419 63.473 62.100 -0.076 0.000 1.139 16 T CB -0.404 68.448 68.868 -0.028 0.000 0.867 16 T HN 0.186 nan 8.240 nan 0.000 0.454 17 D N 0.836 121.170 120.400 -0.109 0.000 2.117 17 D HA -0.018 4.420 4.640 -0.338 0.000 0.198 17 D C 1.998 178.222 176.300 -0.127 0.000 0.982 17 D CA 1.064 55.013 54.000 -0.085 0.000 0.828 17 D CB -0.431 40.335 40.800 -0.056 0.000 0.967 17 D HN 0.452 nan 8.370 nan 0.000 0.464 18 M N 0.126 119.583 119.600 -0.238 0.000 2.080 18 M HA -0.158 4.119 4.480 -0.338 0.000 0.260 18 M C 1.847 178.026 176.300 -0.201 0.000 1.068 18 M CA 1.352 56.498 55.300 -0.257 0.000 1.109 18 M CB -0.014 32.310 32.600 -0.460 0.000 1.342 18 M HN -0.031 nan 8.290 nan 0.000 0.405 19 L N -0.656 120.468 121.223 -0.165 0.000 2.093 19 L HA -0.155 3.983 4.340 -0.338 0.000 0.208 19 L C 2.322 179.125 176.870 -0.112 0.000 1.085 19 L CA 1.403 56.177 54.840 -0.110 0.000 0.755 19 L CB -1.066 41.001 42.059 0.014 0.000 0.904 19 L HN 0.340 nan 8.230 nan 0.000 0.435 20 T N -0.951 113.563 114.554 -0.067 0.000 2.777 20 T HA -0.218 3.929 4.350 -0.338 0.000 0.266 20 T C 1.792 176.484 174.700 -0.014 0.000 1.040 20 T CA 1.350 63.438 62.100 -0.021 0.000 1.141 20 T CB -0.072 68.795 68.868 -0.003 0.000 0.868 20 T HN 0.344 nan 8.240 nan 0.000 0.444 21 E N 0.528 120.700 120.200 -0.047 0.000 2.077 21 E HA -0.089 4.059 4.350 -0.338 0.000 0.193 21 E C 2.147 178.723 176.600 -0.041 0.000 0.989 21 E CA 0.805 57.193 56.400 -0.020 0.000 0.800 21 E CB -0.171 29.507 29.700 -0.037 0.000 0.746 21 E HN 0.413 nan 8.360 nan 0.000 0.452 22 L N 0.272 121.371 121.223 -0.207 0.000 2.046 22 L HA -0.193 3.944 4.340 -0.338 0.000 0.208 22 L C 2.642 179.365 176.870 -0.245 0.000 1.077 22 L CA 1.107 55.716 54.840 -0.386 0.000 0.747 22 L CB -0.476 40.993 42.059 -0.983 0.000 0.896 22 L HN 0.214 nan 8.230 nan 0.000 0.432 23 A N 0.262 122.977 122.820 -0.174 0.000 1.883 23 A HA -0.248 3.869 4.320 -0.338 0.000 0.217 23 A C 2.054 179.852 177.584 0.356 0.000 1.186 23 A CA 2.124 54.274 52.037 0.189 0.000 0.624 23 A CB -0.663 18.411 19.000 0.124 0.000 0.822 23 A HN 0.450 nan 8.150 nan 0.000 0.444 24 N N -1.070 117.777 118.700 0.245 0.000 2.166 24 N HA -0.148 4.389 4.740 -0.338 0.000 0.186 24 N C 1.450 177.049 175.510 0.149 0.000 1.019 24 N CA 1.570 54.740 53.050 0.201 0.000 0.856 24 N CB -0.622 37.953 38.487 0.147 0.000 0.993 24 N HN 0.611 nan 8.380 nan 0.000 0.426 25 F N 2.439 122.408 119.950 0.031 0.000 2.102 25 F HA -0.126 4.198 4.527 -0.339 0.000 0.298 25 F C 2.152 177.978 175.800 0.043 0.000 1.105 25 F CA 1.296 59.308 58.000 0.019 0.000 1.239 25 F CB 0.036 39.029 39.000 -0.012 0.000 0.991 25 F HN -0.103 nan 8.300 nan 0.000 0.474 26 E N 0.800 121.053 120.200 0.088 0.000 2.110 26 E HA -0.249 3.898 4.350 -0.338 0.000 0.193 26 E C 2.116 178.674 176.600 -0.070 0.000 0.988 26 E CA 1.337 57.747 56.400 0.017 0.000 0.804 26 E CB -0.502 29.373 29.700 0.292 0.000 0.745 26 E HN 0.513 nan 8.360 nan 0.000 0.458 27 K N 0.549 120.931 120.400 -0.029 0.000 2.007 27 K HA -0.089 4.028 4.320 -0.338 0.000 0.206 27 K C 1.780 178.253 176.600 -0.211 0.000 1.047 27 K CA 1.204 57.376 56.287 -0.192 0.000 0.937 27 K CB 0.097 32.293 32.500 -0.506 0.000 0.718 27 K HN -0.024 nan 8.250 nan 0.000 0.438 28 N N 0.228 118.818 118.700 -0.183 0.000 2.171 28 N HA -0.103 4.434 4.740 -0.338 0.000 0.184 28 N C 1.874 177.271 175.510 -0.189 0.000 1.021 28 N CA 1.228 54.184 53.050 -0.156 0.000 0.854 28 N CB -0.100 38.336 38.487 -0.086 0.000 0.994 28 N HN 0.050 nan 8.380 nan 0.000 0.426 29 V N 0.409 120.129 119.914 -0.324 0.000 2.436 29 V HA 0.032 3.949 4.120 -0.338 0.000 0.240 29 V C 2.032 177.898 176.094 -0.379 0.000 1.040 29 V CA 1.146 63.212 62.300 -0.390 0.000 1.052 29 V CB -0.455 30.980 31.823 -0.647 0.000 0.707 29 V HN 0.177 nan 8.190 nan 0.000 0.469 30 S N -1.122 114.275 115.700 -0.505 0.000 2.461 30 S HA -0.061 4.207 4.470 -0.338 0.000 0.228 30 S C 0.769 175.277 174.600 -0.153 0.000 1.005 30 S CA 0.221 58.253 58.200 -0.279 0.000 0.942 30 S CB -0.195 62.869 63.200 -0.228 0.000 0.776 30 S HN 0.668 nan 8.310 nan 0.000 0.514 31 Q N -0.574 119.127 119.800 -0.164 0.000 2.463 31 Q HA -0.201 3.936 4.340 -0.338 0.000 0.299 31 Q C -0.320 175.632 176.000 -0.079 0.000 1.353 31 Q CA 0.453 56.185 55.803 -0.119 0.000 0.828 31 Q CB -1.770 26.907 28.738 -0.102 0.000 1.157 31 Q HN 0.529 nan 8.270 nan 0.000 0.436 32 A N 0.498 123.287 122.820 -0.052 0.000 2.644 32 A HA 0.454 4.572 4.320 -0.338 0.000 0.343 32 A C 0.550 178.149 177.584 0.026 0.000 1.324 32 A CA -0.451 51.589 52.037 0.004 0.000 0.846 32 A CB 0.306 19.341 19.000 0.058 0.000 1.128 32 A HN 0.362 nan 8.150 nan 0.000 0.484 33 I N 1.015 121.545 120.570 -0.068 0.000 2.493 33 I HA -0.165 3.803 4.170 -0.338 0.000 0.254 33 I C 1.872 177.991 176.117 0.004 0.000 1.160 33 I CA 1.639 62.907 61.300 -0.053 0.000 1.445 33 I CB -0.183 37.707 38.000 -0.182 0.000 1.086 33 I HN 0.712 nan 8.210 nan 0.000 0.433 34 H N 0.361 119.496 119.070 0.108 0.000 2.470 34 H HA 0.018 4.371 4.556 -0.339 0.000 0.289 34 H C 2.061 177.430 175.328 0.069 0.000 1.033 34 H CA 0.938 57.032 56.048 0.077 0.000 1.331 34 H CB -0.047 29.738 29.762 0.039 0.000 1.414 34 H HN 0.372 nan 8.280 nan 0.000 0.545 35 K N 0.190 120.707 120.400 0.195 0.000 2.155 35 K HA -0.124 3.993 4.320 -0.338 0.000 0.203 35 K C 2.043 178.793 176.600 0.251 0.000 1.052 35 K CA 0.664 57.043 56.287 0.153 0.000 0.948 35 K CB -0.090 32.535 32.500 0.208 0.000 0.728 35 K HN 0.201 nan 8.250 nan 0.000 0.448 36 Y N 2.808 123.200 120.300 0.153 0.000 2.114 36 Y HA -0.231 4.117 4.550 -0.337 0.000 0.284 36 Y C 1.764 177.751 175.900 0.145 0.000 1.143 36 Y CA 1.584 59.783 58.100 0.164 0.000 1.135 36 Y CB -0.386 38.118 38.460 0.073 0.000 0.980 36 Y HN 0.045 nan 8.280 nan 0.000 0.499 37 N N 0.714 119.408 118.700 -0.009 0.000 2.166 37 N HA -0.169 4.368 4.740 -0.338 0.000 0.186 37 N C 1.999 177.456 175.510 -0.088 0.000 1.019 37 N CA 1.386 54.361 53.050 -0.125 0.000 0.856 37 N CB -0.737 37.783 38.487 0.055 0.000 0.993 37 N HN 0.562 nan 8.380 nan 0.000 0.426 38 A N 0.649 123.442 122.820 -0.044 0.000 1.865 38 A HA -0.171 3.947 4.320 -0.338 0.000 0.217 38 A C 1.941 179.445 177.584 -0.133 0.000 1.191 38 A CA 1.184 53.153 52.037 -0.113 0.000 0.623 38 A CB -1.036 17.848 19.000 -0.193 0.000 0.826 38 A HN 0.254 nan 8.150 nan 0.000 0.444 39 Y N 0.004 120.274 120.300 -0.050 0.000 2.224 39 Y HA -0.164 4.183 4.550 -0.339 0.000 0.289 39 Y C 2.686 178.523 175.900 -0.105 0.000 1.146 39 Y CA 1.677 59.743 58.100 -0.057 0.000 1.182 39 Y CB -0.297 38.152 38.460 -0.020 0.000 0.983 39 Y HN 0.242 nan 8.280 nan 0.000 0.524 40 R N -0.005 120.468 120.500 -0.045 0.000 2.092 40 R HA -0.160 3.978 4.340 -0.338 0.000 0.231 40 R C 2.269 178.534 176.300 -0.060 0.000 1.119 40 R CA 1.395 57.424 56.100 -0.118 0.000 0.970 40 R CB -0.261 29.851 30.300 -0.313 0.000 0.864 40 R HN 0.286 nan 8.270 nan 0.000 0.440 41 K N 0.829 121.195 120.400 -0.057 0.000 2.057 41 K HA -0.102 4.015 4.320 -0.338 0.000 0.207 41 K C 2.064 178.654 176.600 -0.018 0.000 1.049 41 K CA 1.356 57.626 56.287 -0.029 0.000 0.931 41 K CB -0.063 32.419 32.500 -0.030 0.000 0.714 41 K HN 0.125 nan 8.250 nan 0.000 0.440 42 A N 1.082 123.891 122.820 -0.018 0.000 1.902 42 A HA -0.086 4.032 4.320 -0.338 0.000 0.217 42 A C 2.335 179.919 177.584 0.001 0.000 1.181 42 A CA 1.814 53.844 52.037 -0.011 0.000 0.623 42 A CB -0.823 18.175 19.000 -0.002 0.000 0.818 42 A HN 0.482 nan 8.150 nan 0.000 0.443 43 A N -0.737 122.091 122.820 0.014 0.000 1.902 43 A HA -0.132 3.986 4.320 -0.338 0.000 0.217 43 A C 2.504 180.091 177.584 0.005 0.000 1.181 43 A CA 2.290 54.331 52.037 0.006 0.000 0.623 43 A CB -1.033 17.970 19.000 0.003 0.000 0.818 43 A HN 0.587 nan 8.150 nan 0.000 0.443 44 S N -0.965 114.737 115.700 0.004 0.000 2.348 44 S HA -0.140 4.128 4.470 -0.338 0.000 0.221 44 S C 1.954 176.567 174.600 0.020 0.000 1.033 44 S CA 1.679 59.887 58.200 0.014 0.000 1.010 44 S CB -0.565 62.645 63.200 0.017 0.000 0.891 44 S HN 0.463 nan 8.310 nan 0.000 0.442 45 V N 1.350 121.271 119.914 0.012 0.000 2.490 45 V HA -0.046 3.872 4.120 -0.338 0.000 0.250 45 V C 2.044 178.154 176.094 0.027 0.000 1.061 45 V CA 1.801 64.109 62.300 0.014 0.000 1.064 45 V CB -0.423 31.395 31.823 -0.008 0.000 0.670 45 V HN 0.599 nan 8.190 nan 0.000 0.461 46 I N 0.039 120.617 120.570 0.013 0.000 2.353 46 I HA -0.117 3.851 4.170 -0.338 0.000 0.248 46 I C 2.607 178.779 176.117 0.092 0.000 1.119 46 I CA 1.199 62.520 61.300 0.034 0.000 1.417 46 I CB -0.517 37.485 38.000 0.003 0.000 1.078 46 I HN 0.356 nan 8.210 nan 0.000 0.421 47 A N 1.648 124.502 122.820 0.055 0.000 1.972 47 A HA -0.227 3.890 4.320 -0.338 0.000 0.219 47 A C 2.194 179.811 177.584 0.055 0.000 1.169 47 A CA 1.907 53.973 52.037 0.049 0.000 0.635 47 A CB -0.474 18.541 19.000 0.025 0.000 0.810 47 A HN 0.571 nan 8.150 nan 0.000 0.446 48 K N -2.326 118.113 120.400 0.065 0.000 2.404 48 K HA 0.067 4.184 4.320 -0.338 0.000 0.194 48 K C 0.131 176.782 176.600 0.085 0.000 1.023 48 K CA -0.420 55.896 56.287 0.048 0.000 1.094 48 K CB -0.186 32.331 32.500 0.030 0.000 0.841 48 K HN 0.258 nan 8.250 nan 0.000 0.523 49 Y N 4.641 124.932 120.300 -0.015 0.000 2.569 49 Y HA 0.065 4.411 4.550 -0.341 0.000 0.332 49 Y C -1.697 174.177 175.900 -0.043 0.000 1.120 49 Y CA -2.691 55.405 58.100 -0.006 0.000 1.416 49 Y CB 0.919 39.398 38.460 0.031 0.000 1.210 49 Y HN 0.053 nan 8.280 nan 0.000 0.528 50 P HA -0.044 nan 4.420 nan 0.000 0.252 50 P C -0.766 176.075 177.300 -0.764 0.000 1.265 50 P CA 1.078 63.857 63.100 -0.534 0.000 0.775 50 P CB 0.126 31.510 31.700 -0.527 0.000 1.128 51 H N -0.398 118.300 119.070 -0.619 0.000 2.768 51 H HA 0.283 4.638 4.556 -0.336 0.000 0.371 51 H C -0.176 175.080 175.328 -0.120 0.000 1.151 51 H CA -0.904 54.906 56.048 -0.397 0.000 1.165 51 H CB 2.228 31.686 29.762 -0.507 0.000 1.722 51 H HN -0.096 nan 8.280 nan 0.000 0.543 52 K N 3.318 123.786 120.400 0.112 0.000 2.336 52 K HA 0.167 4.284 4.320 -0.338 0.000 0.290 52 K C -0.021 176.689 176.600 0.183 0.000 1.067 52 K CA -0.326 56.039 56.287 0.129 0.000 0.962 52 K CB -0.103 32.449 32.500 0.086 0.000 1.008 52 K HN 0.441 nan 8.250 nan 0.000 0.467 53 I N 5.531 126.247 120.570 0.244 0.000 2.741 53 I HA -0.140 3.828 4.170 -0.338 0.000 0.288 53 I C 1.137 177.340 176.117 0.145 0.000 1.192 53 I CA 0.690 62.130 61.300 0.234 0.000 1.426 53 I CB 0.536 38.651 38.000 0.193 0.000 1.367 53 I HN 0.669 nan 8.210 nan 0.000 0.563 54 K N 3.965 124.434 120.400 0.115 0.000 2.354 54 K HA 0.129 4.246 4.320 -0.338 0.000 0.194 54 K C 0.155 176.793 176.600 0.062 0.000 1.038 54 K CA 0.221 56.553 56.287 0.076 0.000 1.052 54 K CB 0.372 32.904 32.500 0.053 0.000 0.861 54 K HN 0.798 nan 8.250 nan 0.000 0.535 55 S N -2.332 113.405 115.700 0.062 0.000 2.587 55 S HA 0.320 4.588 4.470 -0.338 0.000 0.269 55 S C 0.817 175.439 174.600 0.036 0.000 1.154 55 S CA -0.573 57.655 58.200 0.046 0.000 0.824 55 S CB 1.047 64.266 63.200 0.031 0.000 1.118 55 S HN 0.041 nan 8.310 nan 0.000 0.462 56 G N 0.749 109.569 108.800 0.033 0.000 2.422 56 G HA2 0.105 3.863 3.960 -0.338 0.000 0.218 56 G HA3 0.105 3.863 3.960 -0.338 0.000 0.218 56 G C 1.485 176.385 174.900 0.001 0.000 1.146 56 G CA 1.041 46.154 45.100 0.021 0.000 0.769 56 G HN 1.350 nan 8.290 nan 0.000 0.547 57 A N 0.761 123.584 122.820 0.004 0.000 1.908 57 A HA -0.090 4.027 4.320 -0.338 0.000 0.218 57 A C 2.150 179.725 177.584 -0.016 0.000 1.181 57 A CA 2.093 54.128 52.037 -0.004 0.000 0.627 57 A CB -0.506 18.495 19.000 0.002 0.000 0.818 57 A HN 0.489 nan 8.150 nan 0.000 0.445 58 E N -0.229 119.965 120.200 -0.010 0.000 2.051 58 E HA -0.139 4.008 4.350 -0.338 0.000 0.192 58 E C 2.164 178.703 176.600 -0.101 0.000 0.991 58 E CA 1.095 57.482 56.400 -0.021 0.000 0.799 58 E CB -0.269 29.448 29.700 0.028 0.000 0.748 58 E HN 0.533 nan 8.360 nan 0.000 0.449 59 A N 1.436 124.195 122.820 -0.101 0.000 1.933 59 A HA -0.199 3.919 4.320 -0.338 0.000 0.218 59 A C 2.105 179.608 177.584 -0.135 0.000 1.175 59 A CA 1.628 53.566 52.037 -0.164 0.000 0.628 59 A CB -0.493 18.454 19.000 -0.088 0.000 0.814 59 A HN 0.200 nan 8.150 nan 0.000 0.444 60 K N 0.017 120.372 120.400 -0.076 0.000 2.360 60 K HA -0.132 3.985 4.320 -0.338 0.000 0.201 60 K C 1.605 178.168 176.600 -0.062 0.000 1.046 60 K CA 1.321 57.574 56.287 -0.057 0.000 0.940 60 K CB -0.124 32.357 32.500 -0.032 0.000 0.748 60 K HN 0.475 nan 8.250 nan 0.000 0.465 61 K N 0.243 120.597 120.400 -0.077 0.000 2.288 61 K HA 0.015 4.133 4.320 -0.338 0.000 0.201 61 K C 0.352 176.909 176.600 -0.071 0.000 1.048 61 K CA 0.313 56.564 56.287 -0.060 0.000 0.956 61 K CB 0.051 32.523 32.500 -0.046 0.000 0.746 61 K HN 0.144 nan 8.250 nan 0.000 0.461 62 L N 3.251 124.402 121.223 -0.121 0.000 2.371 62 L HA 0.166 4.303 4.340 -0.338 0.000 0.272 62 L C -2.054 174.777 176.870 -0.064 0.000 1.124 62 L CA -2.148 52.626 54.840 -0.110 0.000 0.816 62 L CB 0.261 42.209 42.059 -0.186 0.000 1.129 62 L HN -0.088 nan 8.230 nan 0.000 0.448 63 P HA 0.087 nan 4.420 nan 0.000 0.270 63 P C 0.596 177.881 177.300 -0.026 0.000 1.242 63 P CA 0.478 63.565 63.100 -0.021 0.000 0.768 63 P CB 1.186 32.885 31.700 -0.002 0.000 0.820 64 G N 2.237 111.018 108.800 -0.032 0.000 2.284 64 G HA2 -0.161 3.596 3.960 -0.338 0.000 0.201 64 G HA3 -0.161 3.596 3.960 -0.338 0.000 0.201 64 G C -0.284 174.584 174.900 -0.054 0.000 0.998 64 G CA -0.325 44.752 45.100 -0.039 0.000 0.651 64 G HN 0.490 nan 8.290 nan 0.000 0.489 65 V N 2.034 121.916 119.914 -0.053 0.000 2.350 65 V HA 0.732 4.649 4.120 -0.338 0.000 0.276 65 V C 1.045 177.110 176.094 -0.048 0.000 1.028 65 V CA 0.306 62.573 62.300 -0.054 0.000 0.860 65 V CB 0.900 32.685 31.823 -0.063 0.000 0.990 65 V HN 0.683 nan 8.190 nan 0.000 0.453 66 G N 2.962 111.733 108.800 -0.049 0.000 2.828 66 G HA2 0.393 4.150 3.960 -0.338 0.000 0.244 66 G HA3 0.393 4.150 3.960 -0.338 0.000 0.244 66 G C 0.901 175.786 174.900 -0.025 0.000 1.365 66 G CA 0.317 45.394 45.100 -0.039 0.000 1.041 66 G HN 0.505 nan 8.290 nan 0.000 0.560 67 T N 0.810 115.353 114.554 -0.018 0.000 2.652 67 T HA -0.097 4.050 4.350 -0.338 0.000 0.267 67 T C 2.444 177.146 174.700 0.003 0.000 1.039 67 T CA 1.359 63.455 62.100 -0.006 0.000 1.153 67 T CB -0.148 68.718 68.868 -0.004 0.000 0.863 67 T HN 0.256 nan 8.240 nan 0.000 0.428 68 K N 1.129 121.530 120.400 0.002 0.000 2.009 68 K HA 0.020 4.138 4.320 -0.338 0.000 0.210 68 K C 2.272 178.897 176.600 0.042 0.000 1.049 68 K CA 1.225 57.525 56.287 0.022 0.000 0.929 68 K CB -0.865 31.645 32.500 0.017 0.000 0.714 68 K HN 0.398 nan 8.250 nan 0.000 0.440 69 I N 1.047 121.634 120.570 0.029 0.000 2.394 69 I HA -0.231 3.737 4.170 -0.338 0.000 0.251 69 I C 2.434 178.577 176.117 0.042 0.000 1.136 69 I CA 0.904 62.240 61.300 0.060 0.000 1.425 69 I CB -0.370 37.652 38.000 0.037 0.000 1.079 69 I HN 0.068 nan 8.210 nan 0.000 0.425 70 A N 0.613 123.445 122.820 0.020 0.000 1.902 70 A HA -0.221 3.897 4.320 -0.338 0.000 0.217 70 A C 2.208 179.812 177.584 0.034 0.000 1.181 70 A CA 1.606 53.654 52.037 0.018 0.000 0.623 70 A CB -0.519 18.484 19.000 0.004 0.000 0.818 70 A HN 0.425 nan 8.150 nan 0.000 0.443 71 E N -0.206 120.016 120.200 0.036 0.000 2.110 71 E HA -0.187 3.961 4.350 -0.338 0.000 0.193 71 E C 2.044 178.679 176.600 0.058 0.000 0.988 71 E CA 1.319 57.743 56.400 0.042 0.000 0.804 71 E CB -0.142 29.580 29.700 0.037 0.000 0.745 71 E HN 0.588 nan 8.360 nan 0.000 0.458 72 K N 0.481 120.922 120.400 0.069 0.000 2.097 72 K HA -0.084 4.034 4.320 -0.338 0.000 0.205 72 K C 2.143 178.810 176.600 0.110 0.000 1.050 72 K CA 0.847 57.184 56.287 0.084 0.000 0.938 72 K CB -0.058 32.494 32.500 0.086 0.000 0.718 72 K HN 0.121 nan 8.250 nan 0.000 0.442 73 I N 1.499 122.124 120.570 0.093 0.000 2.286 73 I HA -0.286 3.682 4.170 -0.338 0.000 0.248 73 I C 1.739 177.947 176.117 0.151 0.000 1.115 73 I CA 1.177 62.549 61.300 0.121 0.000 1.392 73 I CB -0.233 37.810 38.000 0.072 0.000 1.065 73 I HN 0.168 nan 8.210 nan 0.000 0.418 74 D N 0.443 120.901 120.400 0.098 0.000 2.117 74 D HA -0.223 4.214 4.640 -0.338 0.000 0.197 74 D C 1.998 178.344 176.300 0.078 0.000 0.987 74 D CA 1.197 55.243 54.000 0.076 0.000 0.829 74 D CB -0.161 40.668 40.800 0.049 0.000 0.961 74 D HN 0.420 nan 8.370 nan 0.000 0.460 75 E N -0.345 119.908 120.200 0.088 0.000 2.051 75 E HA -0.192 3.955 4.350 -0.338 0.000 0.192 75 E C 2.047 178.700 176.600 0.088 0.000 0.991 75 E CA 0.608 57.053 56.400 0.074 0.000 0.799 75 E CB -0.181 29.566 29.700 0.078 0.000 0.748 75 E HN 0.163 nan 8.360 nan 0.000 0.449 76 F N 1.125 121.081 119.950 0.009 0.000 2.134 76 F HA -0.147 4.178 4.527 -0.336 0.000 0.299 76 F C 1.909 177.716 175.800 0.011 0.000 1.097 76 F CA 1.304 59.310 58.000 0.009 0.000 1.264 76 F CB -0.132 38.875 39.000 0.012 0.000 1.001 76 F HN 0.009 nan 8.300 nan 0.000 0.479 77 L N -0.374 120.884 121.223 0.059 0.000 2.093 77 L HA -0.171 3.967 4.340 -0.338 0.000 0.208 77 L C 2.694 179.508 176.870 -0.094 0.000 1.085 77 L CA 1.158 55.984 54.840 -0.023 0.000 0.755 77 L CB -1.023 41.078 42.059 0.071 0.000 0.904 77 L HN 0.231 nan 8.230 nan 0.000 0.435 78 A N -0.576 122.208 122.820 -0.060 0.000 1.970 78 A HA -0.123 3.994 4.320 -0.338 0.000 0.216 78 A C 2.255 179.784 177.584 -0.092 0.000 1.170 78 A CA 1.852 53.855 52.037 -0.057 0.000 0.645 78 A CB -0.470 18.516 19.000 -0.023 0.000 0.816 78 A HN 0.476 nan 8.150 nan 0.000 0.447 79 T N -6.255 108.221 114.554 -0.130 0.000 2.975 79 T HA 0.424 4.571 4.350 -0.338 0.000 0.257 79 T C 1.354 175.918 174.700 -0.226 0.000 1.003 79 T CA 1.111 63.131 62.100 -0.134 0.000 0.932 79 T CB 0.349 69.171 68.868 -0.076 0.000 1.087 79 T HN 1.675 nan 8.240 nan 0.000 0.512 80 G N 1.417 109.945 108.800 -0.454 0.000 2.148 80 G HA2 -0.229 3.528 3.960 -0.338 0.000 0.254 80 G HA3 -0.229 3.528 3.960 -0.338 0.000 0.254 80 G C -0.087 174.536 174.900 -0.462 0.000 0.981 80 G CA 0.615 45.300 45.100 -0.693 0.000 0.670 80 G HN 0.759 nan 8.290 nan 0.000 0.528 81 K N -1.607 118.669 120.400 -0.207 0.000 2.499 81 K HA 0.761 4.879 4.320 -0.338 0.000 0.277 81 K C -1.641 175.059 176.600 0.166 0.000 1.025 81 K CA -1.117 55.212 56.287 0.071 0.000 0.900 81 K CB 2.005 34.515 32.500 0.018 0.000 1.494 81 K HN 0.231 nan 8.250 nan 0.000 0.442 82 L N 1.792 123.105 121.223 0.149 0.000 2.457 82 L HA 0.384 4.521 4.340 -0.338 0.000 0.266 82 L C 0.598 177.488 176.870 0.033 0.000 0.979 82 L CA -0.069 54.831 54.840 0.100 0.000 0.857 82 L CB 1.374 43.488 42.059 0.092 0.000 1.213 82 L HN 0.574 nan 8.230 nan 0.000 0.418 83 R N 2.021 122.532 120.500 0.019 0.000 2.103 83 R HA -0.203 3.935 4.340 -0.338 0.000 0.242 83 R C 1.676 177.959 176.300 -0.029 0.000 1.142 83 R CA 2.068 58.166 56.100 -0.003 0.000 0.960 83 R CB -0.109 30.191 30.300 0.000 0.000 0.858 83 R HN 0.618 nan 8.270 nan 0.000 0.439 84 K N 0.968 121.345 120.400 -0.039 0.000 2.103 84 K HA -0.157 3.961 4.320 -0.338 0.000 0.207 84 K C 1.901 178.413 176.600 -0.148 0.000 1.048 84 K CA 1.302 57.535 56.287 -0.089 0.000 0.930 84 K CB -0.018 32.431 32.500 -0.084 0.000 0.716 84 K HN 0.180 nan 8.250 nan 0.000 0.444 85 L N 0.483 121.637 121.223 -0.114 0.000 2.162 85 L HA -0.080 4.058 4.340 -0.338 0.000 0.205 85 L C 2.336 179.160 176.870 -0.077 0.000 1.086 85 L CA 0.564 55.329 54.840 -0.125 0.000 0.778 85 L CB -0.250 41.761 42.059 -0.080 0.000 0.928 85 L HN 0.177 nan 8.230 nan 0.000 0.446 86 E N 0.295 120.470 120.200 -0.041 0.000 2.110 86 E HA -0.227 3.920 4.350 -0.338 0.000 0.193 86 E C 2.030 178.611 176.600 -0.031 0.000 0.988 86 E CA 0.904 57.291 56.400 -0.021 0.000 0.804 86 E CB -0.102 29.593 29.700 -0.008 0.000 0.745 86 E HN 0.200 nan 8.360 nan 0.000 0.458 87 K N 1.238 121.609 120.400 -0.049 0.000 2.001 87 K HA -0.057 4.061 4.320 -0.338 0.000 0.208 87 K C 2.240 178.809 176.600 -0.052 0.000 1.048 87 K CA 0.729 56.989 56.287 -0.045 0.000 0.932 87 K CB -0.521 31.947 32.500 -0.052 0.000 0.715 87 K HN 0.137 nan 8.250 nan 0.000 0.437 88 I N 1.046 121.548 120.570 -0.112 0.000 2.194 88 I HA -0.306 3.661 4.170 -0.338 0.000 0.246 88 I C 2.438 178.546 176.117 -0.015 0.000 1.093 88 I CA 1.294 62.528 61.300 -0.111 0.000 1.355 88 I CB -0.246 37.571 38.000 -0.305 0.000 1.046 88 I HN 0.151 nan 8.210 nan 0.000 0.413 89 R N 0.328 120.816 120.500 -0.019 0.000 2.200 89 R HA -0.170 3.967 4.340 -0.338 0.000 0.234 89 R C 1.989 178.300 176.300 0.018 0.000 1.127 89 R CA 0.932 57.039 56.100 0.012 0.000 0.989 89 R CB -0.183 30.122 30.300 0.008 0.000 0.869 89 R HN 0.464 nan 8.270 nan 0.000 0.459 90 Q N 0.309 120.115 119.800 0.010 0.000 2.402 90 Q HA 0.004 4.142 4.340 -0.338 0.000 0.206 90 Q C -0.159 175.855 176.000 0.022 0.000 0.919 90 Q CA 0.390 56.201 55.803 0.013 0.000 0.923 90 Q CB -0.074 28.668 28.738 0.006 0.000 1.048 90 Q HN 0.201 nan 8.270 nan 0.000 0.515 91 D N 1.577 121.996 120.400 0.033 0.000 2.346 91 D HA -0.019 4.418 4.640 -0.338 0.000 0.260 91 D C 0.465 176.799 176.300 0.057 0.000 1.252 91 D CA 0.094 54.123 54.000 0.049 0.000 0.895 91 D CB 0.666 41.510 40.800 0.073 0.000 1.097 91 D HN -0.105 nan 8.370 nan 0.000 0.489 92 D N 2.395 122.822 120.400 0.044 0.000 2.144 92 D HA -0.140 4.297 4.640 -0.338 0.000 0.199 92 D C 1.590 177.923 176.300 0.056 0.000 0.984 92 D CA 1.173 55.198 54.000 0.041 0.000 0.834 92 D CB -0.051 40.764 40.800 0.026 0.000 0.955 92 D HN 0.457 nan 8.370 nan 0.000 0.465 93 T N 0.534 115.124 114.554 0.060 0.000 2.708 93 T HA -0.089 4.059 4.350 -0.338 0.000 0.266 93 T C 2.243 176.993 174.700 0.084 0.000 1.037 93 T CA 1.223 63.362 62.100 0.065 0.000 1.146 93 T CB -0.171 68.731 68.868 0.057 0.000 0.865 93 T HN 0.035 nan 8.240 nan 0.000 0.435 94 S N 1.337 117.103 115.700 0.111 0.000 2.383 94 S HA -0.066 4.201 4.470 -0.338 0.000 0.227 94 S C 2.482 177.169 174.600 0.144 0.000 1.026 94 S CA 0.937 59.230 58.200 0.154 0.000 0.981 94 S CB -0.308 63.052 63.200 0.267 0.000 0.818 94 S HN 0.420 nan 8.310 nan 0.000 0.472 95 S N 1.566 117.339 115.700 0.121 0.000 2.383 95 S HA -0.035 4.233 4.470 -0.338 0.000 0.227 95 S C 2.190 176.874 174.600 0.141 0.000 1.026 95 S CA 1.023 59.294 58.200 0.117 0.000 0.981 95 S CB -0.290 62.955 63.200 0.076 0.000 0.818 95 S HN 0.476 nan 8.310 nan 0.000 0.472 96 S N 1.653 117.425 115.700 0.120 0.000 2.355 96 S HA 0.061 4.329 4.470 -0.338 0.000 0.222 96 S C 1.815 176.521 174.600 0.177 0.000 1.031 96 S CA 0.889 59.179 58.200 0.150 0.000 0.993 96 S CB -0.370 62.893 63.200 0.104 0.000 0.859 96 S HN 0.397 nan 8.310 nan 0.000 0.453 97 I N 2.155 122.797 120.570 0.121 0.000 2.179 97 I HA -0.201 3.767 4.170 -0.338 0.000 0.242 97 I C 2.202 178.370 176.117 0.085 0.000 1.088 97 I CA 0.925 62.276 61.300 0.086 0.000 1.357 97 I CB -0.446 37.577 38.000 0.039 0.000 1.051 97 I HN 0.253 nan 8.210 nan 0.000 0.409 98 N N 0.692 119.460 118.700 0.113 0.000 2.166 98 N HA -0.216 4.322 4.740 -0.338 0.000 0.186 98 N C 1.783 177.379 175.510 0.143 0.000 1.019 98 N CA 1.400 54.520 53.050 0.116 0.000 0.856 98 N CB -0.412 38.163 38.487 0.147 0.000 0.993 98 N HN 0.282 nan 8.380 nan 0.000 0.426 99 F N 1.937 121.926 119.950 0.065 0.000 2.084 99 F HA -0.028 4.297 4.527 -0.337 0.000 0.296 99 F C 2.147 177.987 175.800 0.067 0.000 1.111 99 F CA 1.022 59.064 58.000 0.069 0.000 1.224 99 F CB -0.600 38.418 39.000 0.030 0.000 0.991 99 F HN -0.092 nan 8.300 nan 0.000 0.471 100 L N 0.242 121.366 121.223 -0.165 0.000 2.079 100 L HA -0.241 3.897 4.340 -0.338 0.000 0.210 100 L C 2.445 179.210 176.870 -0.175 0.000 1.081 100 L CA 1.881 56.571 54.840 -0.251 0.000 0.752 100 L CB -1.410 40.663 42.059 0.023 0.000 0.896 100 L HN 0.382 nan 8.230 nan 0.000 0.433 101 T N -3.302 111.203 114.554 -0.080 0.000 3.098 101 T HA -0.126 4.021 4.350 -0.338 0.000 0.266 101 T C 1.768 176.444 174.700 -0.039 0.000 1.145 101 T CA 0.506 62.578 62.100 -0.047 0.000 1.092 101 T CB -0.273 68.575 68.868 -0.033 0.000 0.908 101 T HN 0.317 nan 8.240 nan 0.000 0.526 102 R N 0.538 120.999 120.500 -0.066 0.000 2.276 102 R HA 0.190 4.328 4.340 -0.338 0.000 0.203 102 R C 0.090 176.457 176.300 0.112 0.000 1.017 102 R CA 0.028 56.147 56.100 0.032 0.000 1.010 102 R CB -0.046 30.313 30.300 0.099 0.000 0.900 102 R HN 0.320 nan 8.270 nan 0.000 0.469 103 V N 1.334 121.280 119.914 0.053 0.000 2.488 103 V HA 0.025 3.942 4.120 -0.338 0.000 0.277 103 V C 0.516 176.669 176.094 0.099 0.000 1.046 103 V CA -0.296 62.079 62.300 0.125 0.000 0.986 103 V CB 1.522 33.342 31.823 -0.005 0.000 0.989 103 V HN 0.099 nan 8.190 nan 0.000 0.475 104 S N 3.929 119.742 115.700 0.188 0.000 2.525 104 S HA 0.420 4.688 4.470 -0.338 0.000 0.285 104 S C 1.266 175.890 174.600 0.041 0.000 1.283 104 S CA 0.822 59.141 58.200 0.197 0.000 1.072 104 S CB 0.018 63.457 63.200 0.398 0.000 0.867 104 S HN 1.588 nan 8.310 nan 0.000 0.492 105 G N 4.202 112.811 108.800 -0.318 0.000 2.279 105 G HA2 -0.195 3.562 3.960 -0.338 0.000 0.223 105 G HA3 -0.195 3.562 3.960 -0.338 0.000 0.223 105 G C 0.130 174.899 174.900 -0.218 0.000 1.015 105 G CA -0.040 44.684 45.100 -0.626 0.000 0.621 105 G HN 0.711 nan 8.290 nan 0.000 0.506 106 I N 2.748 123.271 120.570 -0.079 0.000 2.297 106 I HA 0.540 4.508 4.170 -0.338 0.000 0.291 106 I C 1.220 177.315 176.117 -0.037 0.000 1.033 106 I CA 0.023 61.326 61.300 0.005 0.000 1.253 106 I CB 1.037 39.085 38.000 0.080 0.000 1.396 106 I HN 0.232 nan 8.210 nan 0.000 0.476 107 G N 6.376 115.139 108.800 -0.062 0.000 2.671 107 G HA2 0.380 4.137 3.960 -0.338 0.000 0.275 107 G HA3 0.380 4.137 3.960 -0.338 0.000 0.275 107 G C -2.061 172.794 174.900 -0.076 0.000 1.368 107 G CA -1.048 44.004 45.100 -0.079 0.000 1.044 107 G HN 0.313 nan 8.290 nan 0.000 0.543 108 P HA -0.131 nan 4.420 nan 0.000 0.216 108 P C 2.215 179.458 177.300 -0.094 0.000 1.153 108 P CA 1.931 64.973 63.100 -0.097 0.000 0.858 108 P CB 0.204 31.832 31.700 -0.120 0.000 0.789 109 S N -1.133 114.504 115.700 -0.105 0.000 2.345 109 S HA -0.117 4.150 4.470 -0.338 0.000 0.220 109 S C 2.009 176.511 174.600 -0.164 0.000 1.031 109 S CA 1.319 59.448 58.200 -0.118 0.000 0.996 109 S CB -1.101 62.032 63.200 -0.112 0.000 0.882 109 S HN 0.059 nan 8.310 nan 0.000 0.445 110 A N 1.386 124.091 122.820 -0.191 0.000 1.933 110 A HA 0.150 4.268 4.320 -0.338 0.000 0.218 110 A C 2.406 179.807 177.584 -0.306 0.000 1.175 110 A CA 1.920 53.744 52.037 -0.355 0.000 0.628 110 A CB -1.313 17.532 19.000 -0.258 0.000 0.814 110 A HN 0.718 nan 8.150 nan 0.000 0.444 111 A N -0.224 122.562 122.820 -0.056 0.000 1.865 111 A HA -0.197 3.921 4.320 -0.338 0.000 0.217 111 A C 2.264 179.873 177.584 0.042 0.000 1.191 111 A CA 1.863 53.947 52.037 0.078 0.000 0.623 111 A CB -0.537 18.488 19.000 0.041 0.000 0.826 111 A HN 0.551 nan 8.150 nan 0.000 0.444 112 R N -0.429 120.052 120.500 -0.031 0.000 2.081 112 R HA -0.196 3.941 4.340 -0.338 0.000 0.235 112 R C 2.227 178.500 176.300 -0.044 0.000 1.131 112 R CA 1.985 58.069 56.100 -0.027 0.000 0.960 112 R CB -0.199 30.071 30.300 -0.050 0.000 0.856 112 R HN 0.415 nan 8.270 nan 0.000 0.436 113 K N 0.007 120.326 120.400 -0.134 0.000 2.009 113 K HA -0.149 3.968 4.320 -0.338 0.000 0.210 113 K C 1.718 178.253 176.600 -0.108 0.000 1.049 113 K CA 1.826 58.002 56.287 -0.184 0.000 0.929 113 K CB -0.435 31.855 32.500 -0.351 0.000 0.714 113 K HN 0.088 nan 8.250 nan 0.000 0.440 114 F N 0.246 120.188 119.950 -0.014 0.000 2.134 114 F HA -0.140 4.184 4.527 -0.338 0.000 0.299 114 F C 2.282 178.082 175.800 -0.001 0.000 1.097 114 F CA 0.894 58.889 58.000 -0.009 0.000 1.264 114 F CB -0.928 38.065 39.000 -0.011 0.000 1.001 114 F HN -0.147 nan 8.300 nan 0.000 0.479 115 V N 0.076 120.103 119.914 0.188 0.000 2.332 115 V HA -0.292 3.625 4.120 -0.338 0.000 0.248 115 V C 2.053 178.192 176.094 0.076 0.000 1.055 115 V CA 2.105 64.473 62.300 0.113 0.000 1.038 115 V CB -0.597 31.276 31.823 0.083 0.000 0.651 115 V HN 0.204 nan 8.190 nan 0.000 0.450 116 D N 0.199 120.630 120.400 0.053 0.000 2.123 116 D HA -0.166 4.272 4.640 -0.338 0.000 0.196 116 D C 2.016 178.341 176.300 0.041 0.000 0.992 116 D CA 1.292 55.310 54.000 0.031 0.000 0.833 116 D CB -0.223 40.580 40.800 0.005 0.000 0.954 116 D HN 0.599 nan 8.370 nan 0.000 0.455 117 E N -0.573 119.667 120.200 0.067 0.000 2.494 117 E HA 0.243 4.391 4.350 -0.338 0.000 0.193 117 E C 1.135 177.776 176.600 0.069 0.000 1.074 117 E CA 0.338 56.782 56.400 0.073 0.000 0.867 117 E CB 0.259 30.025 29.700 0.110 0.000 0.924 117 E HN 0.273 nan 8.360 nan 0.000 0.502 118 G N 1.683 110.521 108.800 0.064 0.000 2.159 118 G HA2 -0.287 3.470 3.960 -0.338 0.000 0.256 118 G HA3 -0.287 3.470 3.960 -0.338 0.000 0.256 118 G C 0.206 175.130 174.900 0.040 0.000 0.977 118 G CA -0.174 44.952 45.100 0.044 0.000 0.652 118 G HN 0.284 nan 8.290 nan 0.000 0.531 119 I N 0.902 121.513 120.570 0.068 0.000 2.306 119 I HA 0.380 4.347 4.170 -0.338 0.000 0.288 119 I C 0.988 177.134 176.117 0.048 0.000 1.036 119 I CA -0.072 61.242 61.300 0.023 0.000 1.221 119 I CB 1.110 39.095 38.000 -0.024 0.000 1.385 119 I HN 0.324 nan 8.210 nan 0.000 0.472 120 K N 2.921 123.339 120.400 0.031 0.000 2.582 120 K HA 0.214 4.332 4.320 -0.338 0.000 0.204 120 K C -0.015 176.635 176.600 0.083 0.000 1.221 120 K CA -0.292 56.041 56.287 0.076 0.000 1.048 120 K CB 0.695 33.235 32.500 0.067 0.000 1.011 120 K HN 0.529 nan 8.250 nan 0.000 0.597 121 T N -2.433 112.137 114.554 0.025 0.000 2.907 121 T HA 0.315 4.463 4.350 -0.338 0.000 0.290 121 T C 0.669 175.394 174.700 0.041 0.000 1.066 121 T CA -0.953 61.120 62.100 -0.045 0.000 1.012 121 T CB 1.635 70.423 68.868 -0.133 0.000 1.184 121 T HN 0.004 nan 8.240 nan 0.000 0.522 122 L N 0.787 122.007 121.223 -0.005 0.000 2.083 122 L HA 0.075 4.212 4.340 -0.338 0.000 0.209 122 L C 2.342 179.161 176.870 -0.084 0.000 1.083 122 L CA 2.010 56.839 54.840 -0.018 0.000 0.752 122 L CB -1.085 40.922 42.059 -0.086 0.000 0.899 122 L HN 0.799 nan 8.230 nan 0.000 0.433 123 E N -0.010 120.137 120.200 -0.089 0.000 2.077 123 E HA -0.191 3.956 4.350 -0.338 0.000 0.193 123 E C 1.926 178.478 176.600 -0.080 0.000 0.989 123 E CA 1.446 57.798 56.400 -0.081 0.000 0.800 123 E CB -0.433 29.222 29.700 -0.075 0.000 0.746 123 E HN 0.533 nan 8.360 nan 0.000 0.452 124 D N 0.099 120.452 120.400 -0.078 0.000 2.117 124 D HA -0.127 4.311 4.640 -0.338 0.000 0.197 124 D C 2.073 178.299 176.300 -0.124 0.000 0.987 124 D CA 0.718 54.668 54.000 -0.084 0.000 0.829 124 D CB -0.247 40.511 40.800 -0.070 0.000 0.961 124 D HN 0.176 nan 8.370 nan 0.000 0.460 125 L N 0.433 121.565 121.223 -0.153 0.000 2.017 125 L HA -0.144 3.993 4.340 -0.338 0.000 0.208 125 L C 2.653 179.423 176.870 -0.166 0.000 1.073 125 L CA 1.167 55.876 54.840 -0.218 0.000 0.745 125 L CB -0.285 41.634 42.059 -0.233 0.000 0.894 125 L HN -0.063 nan 8.230 nan 0.000 0.432 126 R N 0.610 121.032 120.500 -0.130 0.000 2.127 126 R HA -0.182 3.956 4.340 -0.338 0.000 0.238 126 R C 2.089 178.336 176.300 -0.088 0.000 1.134 126 R CA 1.610 57.645 56.100 -0.107 0.000 0.975 126 R CB -0.191 30.054 30.300 -0.093 0.000 0.865 126 R HN 0.491 nan 8.270 nan 0.000 0.447 127 K N -0.820 119.531 120.400 -0.082 0.000 2.426 127 K HA 0.062 4.180 4.320 -0.338 0.000 0.193 127 K C 0.201 176.764 176.600 -0.062 0.000 1.028 127 K CA 0.816 57.065 56.287 -0.063 0.000 1.047 127 K CB 0.301 32.769 32.500 -0.053 0.000 0.821 127 K HN 0.053 nan 8.250 nan 0.000 0.513 128 N N 1.330 119.979 118.700 -0.085 0.000 2.416 128 N HA 0.082 4.620 4.740 -0.338 0.000 0.267 128 N C -0.078 175.383 175.510 -0.082 0.000 1.294 128 N CA -0.258 52.745 53.050 -0.078 0.000 0.891 128 N CB 0.883 39.311 38.487 -0.098 0.000 1.238 128 N HN 0.201 nan 8.380 nan 0.000 0.508 129 E N 0.918 121.074 120.200 -0.073 0.000 2.130 129 E HA -0.242 3.905 4.350 -0.338 0.000 0.196 129 E C 0.923 177.511 176.600 -0.021 0.000 0.998 129 E CA 1.314 57.678 56.400 -0.060 0.000 0.806 129 E CB -0.020 29.649 29.700 -0.053 0.000 0.738 129 E HN 0.585 nan 8.360 nan 0.000 0.459 130 D N 0.539 120.934 120.400 -0.009 0.000 2.392 130 D HA -0.157 4.281 4.640 -0.338 0.000 0.228 130 D C 1.178 177.500 176.300 0.036 0.000 1.003 130 D CA 0.711 54.720 54.000 0.015 0.000 0.917 130 D CB -0.025 40.781 40.800 0.011 0.000 0.890 130 D HN 0.043 nan 8.370 nan 0.000 0.532 131 K N -0.009 120.415 120.400 0.039 0.000 2.374 131 K HA 0.241 4.359 4.320 -0.338 0.000 0.196 131 K C 0.570 177.272 176.600 0.170 0.000 1.023 131 K CA -0.078 56.274 56.287 0.107 0.000 1.103 131 K CB 1.125 33.699 32.500 0.122 0.000 0.848 131 K HN 0.276 nan 8.250 nan 0.000 0.528 132 L N 2.214 123.495 121.223 0.097 0.000 2.331 132 L HA 0.248 4.386 4.340 -0.338 0.000 0.275 132 L C 0.290 177.225 176.870 0.108 0.000 1.022 132 L CA -1.182 53.732 54.840 0.123 0.000 0.812 132 L CB 1.187 43.267 42.059 0.034 0.000 1.257 132 L HN 0.046 nan 8.230 nan 0.000 0.435 133 N N -0.983 117.789 118.700 0.122 0.000 2.364 133 N HA -0.020 4.518 4.740 -0.338 0.000 0.264 133 N C 0.778 176.380 175.510 0.154 0.000 1.263 133 N CA -0.189 52.936 53.050 0.125 0.000 0.959 133 N CB 0.226 38.782 38.487 0.114 0.000 1.204 133 N HN 0.591 nan 8.380 nan 0.000 0.550 134 H N -1.254 117.868 119.070 0.085 0.000 2.290 134 H HA -0.197 4.157 4.556 -0.338 0.000 0.298 134 H C 1.922 177.331 175.328 0.135 0.000 1.087 134 H CA 2.530 58.630 56.048 0.087 0.000 1.291 134 H CB -0.611 29.194 29.762 0.072 0.000 1.369 134 H HN 0.818 nan 8.280 nan 0.000 0.492 135 H N -0.397 118.656 119.070 -0.029 0.000 2.289 135 H HA -0.171 4.182 4.556 -0.338 0.000 0.296 135 H C 2.323 177.617 175.328 -0.056 0.000 1.091 135 H CA 1.751 57.755 56.048 -0.073 0.000 1.274 135 H CB 0.143 29.915 29.762 0.016 0.000 1.364 135 H HN 0.513 nan 8.280 nan 0.000 0.490 136 Q N 0.010 119.909 119.800 0.166 0.000 2.135 136 Q HA -0.193 3.945 4.340 -0.338 0.000 0.204 136 Q C 2.533 178.552 176.000 0.032 0.000 0.981 136 Q CA 1.403 57.258 55.803 0.087 0.000 0.856 136 Q CB -0.105 28.676 28.738 0.073 0.000 0.902 136 Q HN 0.428 nan 8.270 nan 0.000 0.425 137 R N 0.442 120.937 120.500 -0.009 0.000 2.083 137 R HA -0.160 3.978 4.340 -0.338 0.000 0.237 137 R C 2.014 178.244 176.300 -0.117 0.000 1.137 137 R CA 1.293 57.354 56.100 -0.066 0.000 0.951 137 R CB -0.030 30.241 30.300 -0.048 0.000 0.851 137 R HN 0.221 nan 8.270 nan 0.000 0.434 138 I N 0.044 120.531 120.570 -0.137 0.000 2.353 138 I HA -0.085 3.882 4.170 -0.338 0.000 0.248 138 I C 2.416 178.529 176.117 -0.006 0.000 1.119 138 I CA 1.354 62.588 61.300 -0.110 0.000 1.417 138 I CB -1.647 36.308 38.000 -0.075 0.000 1.078 138 I HN 0.343 nan 8.210 nan 0.000 0.421 139 G N 1.196 110.064 108.800 0.114 0.000 2.422 139 G HA2 -0.239 3.518 3.960 -0.338 0.000 0.218 139 G HA3 -0.239 3.518 3.960 -0.338 0.000 0.218 139 G C 1.749 176.691 174.900 0.070 0.000 1.146 139 G CA 0.606 45.826 45.100 0.200 0.000 0.769 139 G HN 0.337 nan 8.290 nan 0.000 0.547 140 L N 0.650 121.865 121.223 -0.013 0.000 2.044 140 L HA 0.190 4.328 4.340 -0.338 0.000 0.205 140 L C 2.612 179.403 176.870 -0.132 0.000 1.075 140 L CA 2.323 57.130 54.840 -0.054 0.000 0.747 140 L CB -0.579 41.413 42.059 -0.113 0.000 0.903 140 L HN 0.217 nan 8.230 nan 0.000 0.435 141 K N -1.098 119.136 120.400 -0.276 0.000 2.074 141 K HA -0.240 3.877 4.320 -0.338 0.000 0.209 141 K C 0.770 176.983 176.600 -0.645 0.000 1.048 141 K CA 2.041 58.023 56.287 -0.510 0.000 0.926 141 K CB -0.253 31.800 32.500 -0.744 0.000 0.713 141 K HN 0.440 nan 8.250 nan 0.000 0.444 142 Y N -0.363 119.696 120.300 -0.402 0.000 2.708 142 Y HA 0.115 4.463 4.550 -0.337 0.000 0.287 142 Y C 0.951 176.512 175.900 -0.565 0.000 1.145 142 Y CA -0.928 56.776 58.100 -0.659 0.000 1.249 142 Y CB -0.386 37.249 38.460 -1.375 0.000 1.152 142 Y HN 0.067 nan 8.280 nan 0.000 0.532 143 F N 1.072 120.874 119.950 -0.245 0.000 2.043 143 F HA -0.239 4.086 4.527 -0.336 0.000 0.297 143 F C 2.238 178.028 175.800 -0.016 0.000 1.118 143 F CA 2.290 60.232 58.000 -0.097 0.000 1.202 143 F CB -0.592 38.373 39.000 -0.058 0.000 0.965 143 F HN 0.183 nan 8.300 nan 0.000 0.482 144 G N -0.518 108.294 108.800 0.019 0.000 2.421 144 G HA2 -0.277 3.480 3.960 -0.338 0.000 0.216 144 G HA3 -0.277 3.480 3.960 -0.338 0.000 0.216 144 G C 1.365 176.237 174.900 -0.047 0.000 1.171 144 G CA 1.049 46.128 45.100 -0.034 0.000 0.775 144 G HN 0.371 nan 8.290 nan 0.000 0.543 145 D N 0.500 120.900 120.400 0.001 0.000 2.104 145 D HA -0.082 4.355 4.640 -0.338 0.000 0.194 145 D C 2.105 178.524 176.300 0.198 0.000 0.994 145 D CA 0.552 54.605 54.000 0.088 0.000 0.830 145 D CB -0.401 40.471 40.800 0.121 0.000 0.959 145 D HN 0.237 nan 8.370 nan 0.000 0.452 146 F N 1.305 121.238 119.950 -0.028 0.000 2.583 146 F HA -0.039 4.287 4.527 -0.335 0.000 0.297 146 F C 2.155 177.882 175.800 -0.122 0.000 1.131 146 F CA 0.421 58.381 58.000 -0.067 0.000 1.467 146 F CB -0.456 38.517 39.000 -0.046 0.000 1.097 146 F HN -0.011 nan 8.300 nan 0.000 0.586 147 E N 0.431 120.631 120.200 0.000 0.000 2.230 147 E HA -0.033 4.115 4.350 -0.338 0.000 0.192 147 E C 0.706 177.299 176.600 -0.011 0.000 0.987 147 E CA 0.297 56.648 56.400 -0.081 0.000 0.841 147 E CB 0.054 29.639 29.700 -0.191 0.000 0.783 147 E HN 0.336 nan 8.360 nan 0.000 0.481 148 K N 1.614 122.030 120.400 0.026 0.000 2.237 148 K HA 0.175 4.292 4.320 -0.338 0.000 0.270 148 K C 0.556 177.176 176.600 0.034 0.000 1.015 148 K CA -0.340 55.969 56.287 0.037 0.000 0.949 148 K CB 0.946 33.480 32.500 0.057 0.000 0.976 148 K HN -0.168 nan 8.250 nan 0.000 0.472 149 R N 1.611 122.127 120.500 0.028 0.000 2.577 149 R HA 0.363 4.500 4.340 -0.338 0.000 0.269 149 R C 0.241 176.557 176.300 0.028 0.000 1.084 149 R CA -0.459 55.653 56.100 0.021 0.000 1.163 149 R CB 0.318 30.630 30.300 0.020 0.000 1.100 149 R HN 0.548 nan 8.270 nan 0.000 0.547 150 I N 2.928 123.509 120.570 0.019 0.000 2.355 150 I HA 0.247 4.214 4.170 -0.338 0.000 0.288 150 I C -2.135 174.002 176.117 0.033 0.000 0.999 150 I CA -2.410 58.902 61.300 0.021 0.000 1.163 150 I CB 1.802 39.800 38.000 -0.004 0.000 1.316 150 I HN 0.113 nan 8.210 nan 0.000 0.454 151 P HA 0.087 nan 4.420 nan 0.000 0.268 151 P C 0.556 177.890 177.300 0.058 0.000 1.205 151 P CA -0.257 62.872 63.100 0.048 0.000 0.771 151 P CB 0.702 32.435 31.700 0.056 0.000 0.858 152 R N 2.610 123.154 120.500 0.072 0.000 2.127 152 R HA -0.192 3.945 4.340 -0.338 0.000 0.238 152 R C 1.509 177.876 176.300 0.113 0.000 1.134 152 R CA 1.412 57.587 56.100 0.123 0.000 0.975 152 R CB -0.115 30.242 30.300 0.096 0.000 0.865 152 R HN 0.462 nan 8.270 nan 0.000 0.447 153 E N 0.595 120.836 120.200 0.068 0.000 2.110 153 E HA -0.205 3.942 4.350 -0.338 0.000 0.193 153 E C 1.729 178.342 176.600 0.021 0.000 0.988 153 E CA 1.305 57.736 56.400 0.052 0.000 0.804 153 E CB -0.019 29.709 29.700 0.047 0.000 0.745 153 E HN 0.525 nan 8.360 nan 0.000 0.458 154 E N -0.266 119.936 120.200 0.004 0.000 2.152 154 E HA -0.075 4.073 4.350 -0.338 0.000 0.192 154 E C 2.034 178.583 176.600 -0.085 0.000 0.983 154 E CA 0.482 56.838 56.400 -0.072 0.000 0.818 154 E CB 0.032 29.682 29.700 -0.083 0.000 0.758 154 E HN 0.142 nan 8.360 nan 0.000 0.467 155 M N 0.327 119.902 119.600 -0.042 0.000 2.213 155 M HA -0.132 4.145 4.480 -0.338 0.000 0.263 155 M C 2.248 178.420 176.300 -0.214 0.000 1.062 155 M CA 1.251 56.470 55.300 -0.134 0.000 1.105 155 M CB -0.680 31.895 32.600 -0.042 0.000 1.385 155 M HN 0.184 nan 8.290 nan 0.000 0.417 156 L N -0.366 120.830 121.223 -0.045 0.000 2.027 156 L HA -0.245 3.893 4.340 -0.338 0.000 0.206 156 L C 2.553 179.369 176.870 -0.090 0.000 1.074 156 L CA 1.280 56.106 54.840 -0.022 0.000 0.745 156 L CB -0.674 41.427 42.059 0.071 0.000 0.898 156 L HN 0.370 nan 8.230 nan 0.000 0.433 157 Q N -0.567 119.177 119.800 -0.092 0.000 2.124 157 Q HA -0.197 3.940 4.340 -0.338 0.000 0.202 157 Q C 2.254 178.152 176.000 -0.170 0.000 0.977 157 Q CA 1.457 57.190 55.803 -0.117 0.000 0.850 157 Q CB -0.184 28.480 28.738 -0.124 0.000 0.901 157 Q HN 0.520 nan 8.270 nan 0.000 0.429 158 M N 0.305 119.804 119.600 -0.168 0.000 2.175 158 M HA -0.205 4.072 4.480 -0.338 0.000 0.264 158 M C 2.356 178.488 176.300 -0.280 0.000 1.063 158 M CA 1.426 56.623 55.300 -0.172 0.000 1.119 158 M CB -0.165 32.423 32.600 -0.020 0.000 1.377 158 M HN 0.210 nan 8.290 nan 0.000 0.415 159 Q N 0.688 120.326 119.800 -0.271 0.000 2.050 159 Q HA -0.224 3.914 4.340 -0.338 0.000 0.202 159 Q C 1.447 177.321 176.000 -0.209 0.000 0.980 159 Q CA 1.668 57.311 55.803 -0.267 0.000 0.840 159 Q CB 0.002 28.559 28.738 -0.302 0.000 0.898 159 Q HN 0.438 nan 8.270 nan 0.000 0.424 160 D N 0.436 120.728 120.400 -0.180 0.000 2.092 160 D HA -0.185 4.252 4.640 -0.338 0.000 0.193 160 D C 1.998 178.178 176.300 -0.199 0.000 0.994 160 D CA 1.471 55.382 54.000 -0.148 0.000 0.828 160 D CB -0.211 40.520 40.800 -0.115 0.000 0.963 160 D HN 0.366 nan 8.370 nan 0.000 0.450 161 I N 0.657 121.049 120.570 -0.297 0.000 2.099 161 I HA -0.260 3.707 4.170 -0.338 0.000 0.239 161 I C 2.602 178.470 176.117 -0.415 0.000 1.066 161 I CA 0.752 61.811 61.300 -0.401 0.000 1.324 161 I CB -0.373 37.224 38.000 -0.673 0.000 1.037 161 I HN -0.110 nan 8.210 nan 0.000 0.401 162 V N 0.759 120.385 119.914 -0.479 0.000 2.255 162 V HA -0.294 3.623 4.120 -0.338 0.000 0.247 162 V C 2.417 178.391 176.094 -0.201 0.000 1.051 162 V CA 1.785 63.885 62.300 -0.333 0.000 1.018 162 V CB -0.578 31.102 31.823 -0.238 0.000 0.641 162 V HN 0.287 nan 8.190 nan 0.000 0.445 163 L N 0.251 121.379 121.223 -0.158 0.000 2.083 163 L HA -0.121 4.016 4.340 -0.338 0.000 0.209 163 L C 2.246 179.065 176.870 -0.084 0.000 1.083 163 L CA 1.749 56.532 54.840 -0.094 0.000 0.752 163 L CB -1.100 40.920 42.059 -0.064 0.000 0.899 163 L HN 0.341 nan 8.230 nan 0.000 0.433 164 N N -0.661 117.976 118.700 -0.105 0.000 2.216 164 N HA -0.139 4.399 4.740 -0.338 0.000 0.183 164 N C 1.686 177.147 175.510 -0.083 0.000 1.017 164 N CA 0.865 53.865 53.050 -0.082 0.000 0.861 164 N CB 0.094 38.529 38.487 -0.088 0.000 0.986 164 N HN 0.358 nan 8.380 nan 0.000 0.428 165 E N 0.715 120.842 120.200 -0.123 0.000 2.107 165 E HA -0.035 4.113 4.350 -0.338 0.000 0.191 165 E C 2.179 178.719 176.600 -0.100 0.000 0.982 165 E CA 0.307 56.638 56.400 -0.114 0.000 0.809 165 E CB -0.309 29.299 29.700 -0.153 0.000 0.756 165 E HN 0.088 nan 8.360 nan 0.000 0.459 166 V N 1.810 121.651 119.914 -0.122 0.000 2.343 166 V HA -0.245 3.673 4.120 -0.338 0.000 0.247 166 V C 2.559 178.657 176.094 0.006 0.000 1.051 166 V CA 1.835 64.050 62.300 -0.141 0.000 1.036 166 V CB -0.393 31.329 31.823 -0.169 0.000 0.654 166 V HN 0.227 nan 8.190 nan 0.000 0.451 167 K N 0.138 120.549 120.400 0.017 0.000 2.103 167 K HA -0.238 3.879 4.320 -0.338 0.000 0.207 167 K C 2.173 178.810 176.600 0.061 0.000 1.048 167 K CA 1.658 57.979 56.287 0.058 0.000 0.930 167 K CB -0.111 32.401 32.500 0.020 0.000 0.716 167 K HN 0.414 nan 8.250 nan 0.000 0.444 168 K N 0.058 120.472 120.400 0.024 0.000 2.147 168 K HA -0.089 4.028 4.320 -0.338 0.000 0.205 168 K C 1.927 178.556 176.600 0.047 0.000 1.049 168 K CA 1.140 57.439 56.287 0.021 0.000 0.936 168 K CB 0.110 32.604 32.500 -0.009 0.000 0.722 168 K HN -0.001 nan 8.250 nan 0.000 0.446 169 V N 0.680 120.640 119.914 0.076 0.000 2.323 169 V HA -0.104 3.813 4.120 -0.338 0.000 0.244 169 V C 0.565 176.778 176.094 0.199 0.000 1.041 169 V CA 1.127 63.504 62.300 0.128 0.000 1.025 169 V CB -0.110 31.798 31.823 0.141 0.000 0.656 169 V HN 0.348 nan 8.190 nan 0.000 0.451 170 D N -1.480 119.097 120.400 0.295 0.000 2.688 170 D HA 0.092 4.529 4.640 -0.338 0.000 0.210 170 D C 0.753 177.172 176.300 0.199 0.000 1.333 170 D CA 0.530 54.652 54.000 0.204 0.000 0.920 170 D CB 1.816 42.667 40.800 0.085 0.000 1.554 170 D HN 0.144 nan 8.370 nan 0.000 0.579 171 S N 2.347 118.103 115.700 0.092 0.000 2.537 171 S HA -0.095 4.172 4.470 -0.338 0.000 0.240 171 S C 1.013 175.626 174.600 0.021 0.000 0.981 171 S CA 0.734 58.970 58.200 0.059 0.000 0.948 171 S CB -0.020 63.195 63.200 0.024 0.000 0.759 171 S HN 0.555 nan 8.310 nan 0.000 0.531 172 E N -0.421 119.756 120.200 -0.039 0.000 2.474 172 E HA 0.130 4.278 4.350 -0.338 0.000 0.194 172 E C -0.656 175.837 176.600 -0.179 0.000 1.041 172 E CA -0.212 56.076 56.400 -0.187 0.000 0.874 172 E CB 0.114 29.582 29.700 -0.387 0.000 0.914 172 E HN 0.590 nan 8.360 nan 0.000 0.498 173 Y N 0.597 120.906 120.300 0.014 0.000 2.397 173 Y HA 0.167 4.513 4.550 -0.339 0.000 0.335 173 Y C 0.501 176.409 175.900 0.015 0.000 1.213 173 Y CA 0.211 58.359 58.100 0.080 0.000 1.391 173 Y CB 0.564 39.098 38.460 0.124 0.000 1.293 173 Y HN -0.126 nan 8.280 nan 0.000 0.557 174 I N 2.844 123.550 120.570 0.227 0.000 2.468 174 I HA 0.476 4.443 4.170 -0.338 0.000 0.284 174 I C -0.792 175.402 176.117 0.128 0.000 1.038 174 I CA -0.796 60.567 61.300 0.106 0.000 1.083 174 I CB 1.352 39.355 38.000 0.006 0.000 1.223 174 I HN 0.604 nan 8.210 nan 0.000 0.443 175 A N 4.409 127.285 122.820 0.093 0.000 2.304 175 A HA 0.856 4.974 4.320 -0.338 0.000 0.323 175 A C -0.334 177.314 177.584 0.107 0.000 1.195 175 A CA -0.383 51.709 52.037 0.092 0.000 0.826 175 A CB 0.975 19.989 19.000 0.024 0.000 1.184 175 A HN 0.594 nan 8.150 nan 0.000 0.496 176 T N 1.861 116.514 114.554 0.165 0.000 2.812 176 T HA 0.458 4.605 4.350 -0.338 0.000 0.282 176 T C -0.434 174.370 174.700 0.173 0.000 0.990 176 T CA -0.387 61.827 62.100 0.190 0.000 0.960 176 T CB 1.386 70.431 68.868 0.295 0.000 0.948 176 T HN 0.411 nan 8.240 nan 0.000 0.438 177 V N 3.301 123.291 119.914 0.128 0.000 2.432 177 V HA 0.255 4.172 4.120 -0.338 0.000 0.271 177 V C 0.476 176.665 176.094 0.157 0.000 1.046 177 V CA -0.341 61.999 62.300 0.066 0.000 0.945 177 V CB -0.019 31.722 31.823 -0.136 0.000 0.992 177 V HN 1.098 nan 8.190 nan 0.000 0.471 178 C N 3.167 122.489 119.300 0.036 0.000 3.015 178 C HA 0.937 5.195 4.460 -0.338 0.000 0.161 178 C C 1.486 176.406 174.990 -0.117 0.000 2.859 178 C CA 0.315 59.324 59.018 -0.015 0.000 1.951 178 C CB 0.045 27.768 27.740 -0.027 0.000 3.072 178 C HN 1.223 nan 8.230 nan 0.000 0.388 179 G N 1.017 109.658 108.800 -0.265 0.000 2.598 179 G HA2 -0.286 3.472 3.960 -0.338 0.000 0.269 179 G HA3 -0.286 3.472 3.960 -0.338 0.000 0.269 179 G C 0.976 175.818 174.900 -0.097 0.000 1.289 179 G CA 1.144 46.102 45.100 -0.236 0.000 0.926 179 G HN 1.577 nan 8.290 nan 0.000 0.567 180 S N -0.960 114.696 115.700 -0.072 0.000 2.419 180 S HA -0.120 4.147 4.470 -0.338 0.000 0.235 180 S C 2.103 176.698 174.600 -0.009 0.000 1.019 180 S CA 2.221 60.395 58.200 -0.043 0.000 0.982 180 S CB -0.325 62.856 63.200 -0.031 0.000 0.789 180 S HN 1.336 nan 8.310 nan 0.000 0.490 181 F N 2.927 122.818 119.950 -0.098 0.000 2.102 181 F HA 0.008 4.335 4.527 -0.334 0.000 0.298 181 F C 2.660 178.423 175.800 -0.062 0.000 1.105 181 F CA 1.677 59.633 58.000 -0.073 0.000 1.239 181 F CB -0.420 38.538 39.000 -0.070 0.000 0.991 181 F HN 0.112 nan 8.300 nan 0.000 0.474 182 R N 0.393 120.895 120.500 0.003 0.000 2.152 182 R HA -0.079 4.058 4.340 -0.338 0.000 0.232 182 R C 2.004 178.212 176.300 -0.154 0.000 1.117 182 R CA 1.174 57.227 56.100 -0.078 0.000 0.981 182 R CB -0.183 30.140 30.300 0.038 0.000 0.870 182 R HN 0.268 nan 8.270 nan 0.000 0.451 183 R N -0.733 119.680 120.500 -0.145 0.000 2.313 183 R HA 0.082 4.220 4.340 -0.338 0.000 0.199 183 R C 0.747 176.942 176.300 -0.175 0.000 0.958 183 R CA 0.633 56.641 56.100 -0.153 0.000 1.047 183 R CB 0.421 30.640 30.300 -0.136 0.000 0.955 183 R HN 0.472 nan 8.270 nan 0.000 0.481 184 G N 0.847 109.500 108.800 -0.245 0.000 2.143 184 G HA2 -0.321 3.437 3.960 -0.338 0.000 0.248 184 G HA3 -0.321 3.437 3.960 -0.338 0.000 0.248 184 G C 0.258 175.050 174.900 -0.180 0.000 0.991 184 G CA 0.099 45.047 45.100 -0.253 0.000 0.689 184 G HN 0.524 nan 8.290 nan 0.000 0.522 185 A N -0.180 122.556 122.820 -0.140 0.000 2.483 185 A HA 0.570 4.687 4.320 -0.338 0.000 0.238 185 A C 1.311 178.863 177.584 -0.053 0.000 1.070 185 A CA 0.655 52.646 52.037 -0.076 0.000 0.770 185 A CB 0.339 19.312 19.000 -0.044 0.000 1.008 185 A HN 0.275 nan 8.150 nan 0.000 0.497 186 E N 0.268 120.449 120.200 -0.032 0.000 2.482 186 E HA 0.009 4.157 4.350 -0.338 0.000 0.196 186 E C 0.276 176.886 176.600 0.017 0.000 1.047 186 E CA 1.079 57.472 56.400 -0.010 0.000 0.869 186 E CB -0.076 29.617 29.700 -0.012 0.000 0.836 186 E HN 0.721 nan 8.360 nan 0.000 0.520 187 S N -1.135 114.575 115.700 0.018 0.000 2.537 187 S HA 0.602 4.870 4.470 -0.338 0.000 0.270 187 S C -0.516 174.100 174.600 0.026 0.000 1.142 187 S CA -0.830 57.388 58.200 0.029 0.000 0.870 187 S CB 2.290 65.502 63.200 0.020 0.000 1.112 187 S HN -0.139 nan 8.310 nan 0.000 0.466 188 S N 0.560 116.278 115.700 0.030 0.000 2.599 188 S HA 0.722 4.989 4.470 -0.338 0.000 0.294 188 S C 1.113 175.706 174.600 -0.012 0.000 1.094 188 S CA -0.428 57.780 58.200 0.013 0.000 0.931 188 S CB 1.613 64.832 63.200 0.032 0.000 1.093 188 S HN 1.095 nan 8.310 nan 0.000 0.488 189 G N 0.518 109.299 108.800 -0.031 0.000 2.551 189 G HA2 0.233 3.990 3.960 -0.338 0.000 0.216 189 G HA3 0.233 3.990 3.960 -0.338 0.000 0.216 189 G C -0.040 174.811 174.900 -0.082 0.000 1.137 189 G CA 0.647 45.719 45.100 -0.046 0.000 0.798 189 G HN 0.779 nan 8.290 nan 0.000 0.536 190 D N -2.289 118.056 120.400 -0.092 0.000 2.865 190 D HA 0.342 4.780 4.640 -0.338 0.000 0.343 190 D C -0.732 175.499 176.300 -0.114 0.000 1.372 190 D CA -0.842 53.082 54.000 -0.126 0.000 0.862 190 D CB 0.533 41.232 40.800 -0.169 0.000 1.425 190 D HN -0.007 nan 8.370 nan 0.000 0.501 191 M N 0.278 119.807 119.600 -0.120 0.000 2.311 191 M HA 0.455 4.732 4.480 -0.338 0.000 0.325 191 M C -1.841 174.385 176.300 -0.123 0.000 1.061 191 M CA -0.423 54.806 55.300 -0.117 0.000 0.957 191 M CB 1.549 34.103 32.600 -0.077 0.000 1.646 191 M HN 0.242 nan 8.290 nan 0.000 0.434 192 D N 5.118 125.395 120.400 -0.206 0.000 2.425 192 D HA 0.395 4.833 4.640 -0.338 0.000 0.240 192 D C -1.115 175.117 176.300 -0.114 0.000 1.080 192 D CA -0.177 53.614 54.000 -0.347 0.000 0.836 192 D CB 2.293 42.497 40.800 -0.994 0.000 1.125 192 D HN 0.367 nan 8.370 nan 0.000 0.525 193 V N 2.980 123.031 119.914 0.228 0.000 2.384 193 V HA 0.272 4.189 4.120 -0.338 0.000 0.287 193 V C -0.105 176.277 176.094 0.480 0.000 1.020 193 V CA -0.881 61.587 62.300 0.281 0.000 0.850 193 V CB 1.804 33.725 31.823 0.163 0.000 0.987 193 V HN 0.349 nan 8.190 nan 0.000 0.436 194 L N 6.121 127.594 121.223 0.417 0.000 2.289 194 L HA 0.732 4.869 4.340 -0.338 0.000 0.285 194 L C -0.845 176.172 176.870 0.245 0.000 1.049 194 L CA -0.128 54.909 54.840 0.329 0.000 0.804 194 L CB 1.368 43.639 42.059 0.353 0.000 1.195 194 L HN 0.628 nan 8.230 nan 0.000 0.428 195 L N 4.702 126.052 121.223 0.212 0.000 2.386 195 L HA 0.840 4.978 4.340 -0.338 0.000 0.271 195 L C -0.460 176.576 176.870 0.277 0.000 0.993 195 L CA 0.209 55.177 54.840 0.214 0.000 0.819 195 L CB 2.097 44.248 42.059 0.153 0.000 1.294 195 L HN 0.879 nan 8.230 nan 0.000 0.414 196 T N 0.411 115.143 114.554 0.295 0.000 2.906 196 T HA 0.597 4.744 4.350 -0.338 0.000 0.295 196 T C -1.162 173.744 174.700 0.343 0.000 1.075 196 T CA -0.645 61.631 62.100 0.292 0.000 1.005 196 T CB 1.541 70.511 68.868 0.171 0.000 1.136 196 T HN 0.748 nan 8.240 nan 0.000 0.498 197 H N 1.785 120.963 119.070 0.179 0.000 3.026 197 H HA 0.321 4.674 4.556 -0.338 0.000 0.352 197 H C -2.379 172.968 175.328 0.032 0.000 1.090 197 H CA -1.795 54.277 56.048 0.039 0.000 1.268 197 H CB 2.818 32.530 29.762 -0.083 0.000 1.816 197 H HN 0.440 nan 8.280 nan 0.000 0.518 198 P HA -0.149 nan 4.420 nan 0.000 0.218 198 P C 1.115 178.464 177.300 0.080 0.000 1.146 198 P CA 1.092 64.129 63.100 -0.106 0.000 0.820 198 P CB 0.360 31.935 31.700 -0.209 0.000 0.778 199 S N -1.289 114.598 115.700 0.312 0.000 2.453 199 S HA -0.044 4.223 4.470 -0.338 0.000 0.231 199 S C 0.652 175.416 174.600 0.273 0.000 1.005 199 S CA 0.307 58.666 58.200 0.265 0.000 0.949 199 S CB -0.562 62.783 63.200 0.243 0.000 0.774 199 S HN 0.129 nan 8.310 nan 0.000 0.510 200 F N 3.404 123.422 119.950 0.114 0.000 2.361 200 F HA 0.498 4.823 4.527 -0.337 0.000 0.364 200 F C 0.256 176.093 175.800 0.061 0.000 1.117 200 F CA -0.954 57.090 58.000 0.072 0.000 1.071 200 F CB 0.480 39.530 39.000 0.084 0.000 1.188 200 F HN -0.044 nan 8.300 nan 0.000 0.464 201 T N 0.407 114.843 114.554 -0.196 0.000 2.864 201 T HA 0.331 4.478 4.350 -0.338 0.000 0.289 201 T C 0.852 175.353 174.700 -0.332 0.000 1.082 201 T CA -0.064 61.862 62.100 -0.289 0.000 1.009 201 T CB 1.149 69.957 68.868 -0.099 0.000 1.234 201 T HN 0.409 nan 8.240 nan 0.000 0.526 202 S N -0.671 114.882 115.700 -0.245 0.000 2.474 202 S HA -0.102 4.165 4.470 -0.338 0.000 0.235 202 S C 1.613 176.155 174.600 -0.097 0.000 0.997 202 S CA 1.242 59.331 58.200 -0.185 0.000 0.949 202 S CB -0.583 62.540 63.200 -0.129 0.000 0.766 202 S HN 0.793 nan 8.310 nan 0.000 0.517 203 E N 2.639 122.799 120.200 -0.067 0.000 2.086 203 E HA 0.070 4.217 4.350 -0.338 0.000 0.190 203 E C 0.624 177.225 176.600 0.001 0.000 0.975 203 E CA 0.972 57.357 56.400 -0.026 0.000 0.813 203 E CB 0.189 29.879 29.700 -0.016 0.000 0.768 203 E HN 0.687 nan 8.360 nan 0.000 0.457 204 S N -2.366 113.347 115.700 0.022 0.000 2.587 204 S HA 0.487 4.754 4.470 -0.338 0.000 0.269 204 S C -0.879 173.813 174.600 0.154 0.000 1.154 204 S CA -0.830 57.411 58.200 0.068 0.000 0.824 204 S CB 1.511 64.740 63.200 0.048 0.000 1.118 204 S HN -0.101 nan 8.310 nan 0.000 0.462 205 T N 1.864 116.519 114.554 0.168 0.000 3.154 205 T HA 0.373 4.521 4.350 -0.338 0.000 0.381 205 T C 0.562 175.318 174.700 0.094 0.000 1.368 205 T CA -0.681 61.544 62.100 0.209 0.000 1.155 205 T CB 0.524 69.481 68.868 0.148 0.000 1.120 205 T HN 0.627 nan 8.240 nan 0.000 0.570 206 K N 1.386 121.841 120.400 0.093 0.000 2.439 206 K HA 0.089 4.207 4.320 -0.338 0.000 0.197 206 K C 0.656 177.268 176.600 0.020 0.000 1.041 206 K CA 0.695 57.013 56.287 0.050 0.000 0.970 206 K CB 0.390 32.923 32.500 0.056 0.000 0.773 206 K HN 0.498 nan 8.250 nan 0.000 0.479 207 Q N 0.456 120.257 119.800 0.002 0.000 2.271 207 Q HA 0.268 4.405 4.340 -0.338 0.000 0.268 207 Q C -2.619 173.333 176.000 -0.081 0.000 1.021 207 Q CA -1.942 53.830 55.803 -0.052 0.000 0.802 207 Q CB 2.849 31.523 28.738 -0.106 0.000 1.282 207 Q HN -0.042 nan 8.270 nan 0.000 0.431 208 P HA 0.204 nan 4.420 nan 0.000 0.281 208 P C -0.831 176.426 177.300 -0.072 0.000 1.281 208 P CA -0.253 62.797 63.100 -0.083 0.000 0.811 208 P CB 0.880 32.543 31.700 -0.063 0.000 1.154 209 K N -0.904 119.460 120.400 -0.060 0.000 3.048 209 K HA -0.178 3.939 4.320 -0.338 0.000 0.274 209 K C 1.373 177.994 176.600 0.036 0.000 1.098 209 K CA 0.213 56.504 56.287 0.005 0.000 0.807 209 K CB -1.832 30.687 32.500 0.032 0.000 1.217 209 K HN 0.359 nan 8.250 nan 0.000 0.477 210 L N -0.259 120.951 121.223 -0.022 0.000 2.042 210 L HA -0.218 3.920 4.340 -0.338 0.000 0.210 210 L C 2.301 179.242 176.870 0.118 0.000 1.076 210 L CA 1.526 56.392 54.840 0.044 0.000 0.749 210 L CB -0.312 41.729 42.059 -0.030 0.000 0.893 210 L HN 0.313 nan 8.230 nan 0.000 0.432 211 L N -0.970 120.281 121.223 0.046 0.000 2.095 211 L HA -0.166 3.971 4.340 -0.338 0.000 0.204 211 L C 2.504 179.377 176.870 0.005 0.000 1.080 211 L CA 1.667 56.523 54.840 0.027 0.000 0.759 211 L CB -0.650 41.435 42.059 0.044 0.000 0.914 211 L HN 0.179 nan 8.230 nan 0.000 0.439 212 H N -0.419 118.625 119.070 -0.043 0.000 2.289 212 H HA -0.208 4.146 4.556 -0.338 0.000 0.296 212 H C 2.236 177.523 175.328 -0.068 0.000 1.091 212 H CA 2.469 58.486 56.048 -0.051 0.000 1.274 212 H CB -0.007 29.737 29.762 -0.030 0.000 1.364 212 H HN 0.458 nan 8.280 nan 0.000 0.490 213 Q N -0.570 119.228 119.800 -0.003 0.000 2.096 213 Q HA -0.182 3.955 4.340 -0.338 0.000 0.208 213 Q C 2.546 178.457 176.000 -0.148 0.000 0.993 213 Q CA 2.058 57.832 55.803 -0.048 0.000 0.862 213 Q CB -0.246 28.535 28.738 0.071 0.000 0.915 213 Q HN 0.366 nan 8.270 nan 0.000 0.416 214 V N 0.037 119.837 119.914 -0.191 0.000 2.295 214 V HA -0.226 3.691 4.120 -0.338 0.000 0.246 214 V C 2.278 178.200 176.094 -0.287 0.000 1.049 214 V CA 1.423 63.552 62.300 -0.285 0.000 1.024 214 V CB -0.427 31.157 31.823 -0.398 0.000 0.648 214 V HN 0.194 nan 8.190 nan 0.000 0.447 215 V N -0.205 119.502 119.914 -0.344 0.000 2.332 215 V HA -0.333 3.584 4.120 -0.338 0.000 0.248 215 V C 2.429 178.304 176.094 -0.365 0.000 1.055 215 V CA 2.446 64.468 62.300 -0.464 0.000 1.038 215 V CB -0.576 30.903 31.823 -0.573 0.000 0.651 215 V HN 0.648 nan 8.190 nan 0.000 0.450 216 E N -0.337 119.634 120.200 -0.383 0.000 2.038 216 E HA -0.338 3.810 4.350 -0.338 0.000 0.195 216 E C 2.274 178.754 176.600 -0.200 0.000 1.000 216 E CA 1.799 58.011 56.400 -0.313 0.000 0.803 216 E CB -0.108 29.382 29.700 -0.350 0.000 0.750 216 E HN 0.576 nan 8.360 nan 0.000 0.448 217 Q N 0.631 120.324 119.800 -0.177 0.000 2.096 217 Q HA -0.136 4.001 4.340 -0.338 0.000 0.204 217 Q C 2.081 178.009 176.000 -0.120 0.000 0.982 217 Q CA 1.535 57.259 55.803 -0.131 0.000 0.850 217 Q CB -0.295 28.372 28.738 -0.119 0.000 0.901 217 Q HN 0.384 nan 8.270 nan 0.000 0.422 218 L N -0.158 120.990 121.223 -0.125 0.000 2.141 218 L HA -0.187 3.950 4.340 -0.338 0.000 0.209 218 L C 2.464 179.322 176.870 -0.020 0.000 1.094 218 L CA 1.303 56.120 54.840 -0.039 0.000 0.763 218 L CB -0.353 41.705 42.059 -0.002 0.000 0.908 218 L HN 0.361 nan 8.230 nan 0.000 0.437 219 Q N -0.191 119.551 119.800 -0.096 0.000 2.137 219 Q HA -0.198 3.940 4.340 -0.338 0.000 0.198 219 Q C 2.164 178.054 176.000 -0.183 0.000 0.960 219 Q CA 0.987 56.734 55.803 -0.094 0.000 0.847 219 Q CB -0.036 28.646 28.738 -0.093 0.000 0.915 219 Q HN 0.348 nan 8.270 nan 0.000 0.448 220 K N 1.126 121.416 120.400 -0.184 0.000 2.044 220 K HA -0.154 3.963 4.320 -0.338 0.000 0.210 220 K C 1.710 178.097 176.600 -0.355 0.000 1.049 220 K CA 1.761 57.907 56.287 -0.235 0.000 0.927 220 K CB -0.037 32.378 32.500 -0.142 0.000 0.713 220 K HN 0.244 nan 8.250 nan 0.000 0.443 221 V N -1.972 117.822 119.914 -0.200 0.000 3.620 221 V HA 0.096 4.013 4.120 -0.338 0.000 0.286 221 V C -0.476 175.632 176.094 0.023 0.000 1.288 221 V CA 0.612 62.858 62.300 -0.090 0.000 1.178 221 V CB -1.472 30.341 31.823 -0.016 0.000 0.986 221 V HN 0.511 nan 8.190 nan 0.000 0.431 222 H N -3.062 116.048 119.070 0.067 0.000 2.899 222 H HA -0.241 4.113 4.556 -0.338 0.000 0.282 222 H C 0.711 176.102 175.328 0.106 0.000 1.198 222 H CA 1.113 57.205 56.048 0.074 0.000 1.140 222 H CB -2.279 27.520 29.762 0.062 0.000 1.317 222 H HN 0.601 nan 8.280 nan 0.000 0.375 223 F N 0.565 120.527 119.950 0.020 0.000 2.179 223 F HA 0.237 4.560 4.527 -0.339 0.000 0.292 223 F C 1.135 176.935 175.800 0.000 0.000 1.089 223 F CA 0.597 58.591 58.000 -0.010 0.000 1.295 223 F CB 0.372 39.339 39.000 -0.054 0.000 1.041 223 F HN 0.101 nan 8.300 nan 0.000 0.487 224 I N 1.402 121.948 120.570 -0.040 0.000 2.371 224 I HA 0.080 4.047 4.170 -0.338 0.000 0.290 224 I C 1.150 177.276 176.117 0.014 0.000 1.028 224 I CA 0.387 61.637 61.300 -0.083 0.000 1.345 224 I CB 1.388 39.367 38.000 -0.035 0.000 1.407 224 I HN 0.227 nan 8.210 nan 0.000 0.501 225 T N 0.169 114.750 114.554 0.046 0.000 2.978 225 T HA 0.269 4.417 4.350 -0.338 0.000 0.248 225 T C 0.095 174.905 174.700 0.182 0.000 1.018 225 T CA -0.056 62.127 62.100 0.140 0.000 1.026 225 T CB 0.182 69.177 68.868 0.213 0.000 1.032 225 T HN 0.524 nan 8.240 nan 0.000 0.485 226 D N -0.020 120.494 120.400 0.190 0.000 2.602 226 D HA 0.570 5.008 4.640 -0.338 0.000 0.236 226 D C -1.438 175.006 176.300 0.240 0.000 1.209 226 D CA -0.515 53.621 54.000 0.227 0.000 0.831 226 D CB 2.019 42.979 40.800 0.267 0.000 1.478 226 D HN -0.052 nan 8.370 nan 0.000 0.438 227 T N 0.999 115.699 114.554 0.244 0.000 2.841 227 T HA 0.325 4.473 4.350 -0.338 0.000 0.285 227 T C 0.802 175.547 174.700 0.075 0.000 0.991 227 T CA -0.506 61.688 62.100 0.157 0.000 0.966 227 T CB 1.069 70.109 68.868 0.286 0.000 0.962 227 T HN 0.247 nan 8.240 nan 0.000 0.438 228 L N 1.887 122.988 121.223 -0.204 0.000 2.145 228 L HA 0.237 4.375 4.340 -0.338 0.000 0.201 228 L C 1.040 177.839 176.870 -0.118 0.000 1.075 228 L CA 0.323 54.994 54.840 -0.281 0.000 0.773 228 L CB 0.100 41.785 42.059 -0.624 0.000 0.936 228 L HN 0.703 nan 8.230 nan 0.000 0.451 229 S N -0.951 114.631 115.700 -0.197 0.000 2.537 229 S HA 0.521 4.789 4.470 -0.338 0.000 0.271 229 S C -0.936 173.595 174.600 -0.114 0.000 1.148 229 S CA -0.902 57.255 58.200 -0.072 0.000 0.868 229 S CB 2.695 65.883 63.200 -0.020 0.000 1.115 229 S HN 0.119 nan 8.310 nan 0.000 0.461 230 K N 0.978 121.395 120.400 0.027 0.000 2.553 230 K HA 0.648 4.765 4.320 -0.338 0.000 0.250 230 K C -0.298 176.373 176.600 0.118 0.000 0.953 230 K CA -0.412 55.954 56.287 0.133 0.000 0.800 230 K CB 1.518 34.187 32.500 0.282 0.000 1.243 230 K HN 1.029 nan 8.250 nan 0.000 0.435 231 G N 1.314 110.187 108.800 0.121 0.000 3.176 231 G HA2 0.189 3.946 3.960 -0.338 0.000 0.272 231 G HA3 0.189 3.946 3.960 -0.338 0.000 0.272 231 G C -0.101 174.843 174.900 0.074 0.000 1.349 231 G CA -0.401 44.747 45.100 0.080 0.000 0.953 231 G HN 0.567 nan 8.290 nan 0.000 0.559 232 E N -0.536 119.682 120.200 0.029 0.000 2.150 232 E HA -0.100 4.047 4.350 -0.338 0.000 0.193 232 E C 2.289 178.874 176.600 -0.024 0.000 0.985 232 E CA 1.974 58.364 56.400 -0.018 0.000 0.814 232 E CB 0.058 29.723 29.700 -0.058 0.000 0.752 232 E HN 0.579 nan 8.360 nan 0.000 0.466 233 T N -3.251 111.323 114.554 0.033 0.000 2.958 233 T HA 0.217 4.364 4.350 -0.338 0.000 0.256 233 T C 0.663 175.431 174.700 0.113 0.000 0.983 233 T CA -0.352 61.791 62.100 0.073 0.000 0.924 233 T CB 0.755 69.702 68.868 0.132 0.000 1.136 233 T HN -0.158 nan 8.240 nan 0.000 0.506 234 K N 0.396 120.866 120.400 0.116 0.000 2.426 234 K HA 0.602 4.719 4.320 -0.338 0.000 0.254 234 K C -2.105 174.600 176.600 0.175 0.000 0.936 234 K CA -1.129 55.237 56.287 0.131 0.000 0.801 234 K CB 1.690 34.245 32.500 0.092 0.000 1.139 234 K HN 0.174 nan 8.250 nan 0.000 0.424 235 F N 5.059 125.047 119.950 0.064 0.000 2.507 235 F HA 0.530 4.853 4.527 -0.339 0.000 0.325 235 F C -1.253 174.581 175.800 0.057 0.000 1.116 235 F CA -0.671 57.362 58.000 0.056 0.000 0.930 235 F CB 1.403 40.431 39.000 0.047 0.000 1.146 235 F HN 0.397 nan 8.300 nan 0.000 0.447 236 M N 6.193 125.255 119.600 -0.896 0.000 2.151 236 M HA 0.596 4.874 4.480 -0.338 0.000 0.290 236 M C -0.271 175.457 176.300 -0.953 0.000 0.965 236 M CA -0.414 54.509 55.300 -0.627 0.000 0.930 236 M CB 1.747 34.163 32.600 -0.307 0.000 1.560 236 M HN 0.835 nan 8.290 nan 0.000 0.438 237 G N 1.815 110.233 108.800 -0.637 0.000 2.871 237 G HA2 0.786 4.543 3.960 -0.338 0.000 0.282 237 G HA3 0.786 4.543 3.960 -0.338 0.000 0.282 237 G C -1.762 173.095 174.900 -0.071 0.000 1.212 237 G CA -0.467 44.441 45.100 -0.321 0.000 0.812 237 G HN 0.451 nan 8.290 nan 0.000 0.547 238 V N -0.150 119.795 119.914 0.052 0.000 2.735 238 V HA 0.659 4.576 4.120 -0.338 0.000 0.310 238 V C 0.054 176.097 176.094 -0.085 0.000 1.061 238 V CA -0.589 61.708 62.300 -0.006 0.000 0.913 238 V CB 0.923 32.766 31.823 0.034 0.000 1.005 238 V HN 1.401 nan 8.190 nan 0.000 0.428 239 C N 2.469 121.620 119.300 -0.248 0.000 3.236 239 C HA 0.951 5.208 4.460 -0.338 0.000 0.312 239 C C -0.941 173.722 174.990 -0.545 0.000 1.374 239 C CA -0.628 58.041 59.018 -0.582 0.000 1.455 239 C CB 1.648 28.689 27.740 -1.165 0.000 1.834 239 C HN 1.043 nan 8.230 nan 0.000 0.460 240 Q N 0.886 120.299 119.800 -0.645 0.000 2.295 240 Q HA 0.553 4.690 4.340 -0.338 0.000 0.268 240 Q C -1.801 174.102 176.000 -0.162 0.000 1.010 240 Q CA -0.524 55.037 55.803 -0.404 0.000 0.856 240 Q CB 1.757 30.175 28.738 -0.534 0.000 1.349 240 Q HN 0.898 nan 8.270 nan 0.000 0.412 241 L N 4.955 126.123 121.223 -0.091 0.000 2.439 241 L HA 0.411 4.549 4.340 -0.338 0.000 0.269 241 L C -1.849 175.076 176.870 0.091 0.000 1.179 241 L CA -1.543 53.278 54.840 -0.031 0.000 0.828 241 L CB 0.462 42.236 42.059 -0.476 0.000 1.106 241 L HN 0.540 nan 8.230 nan 0.000 0.467 242 P HA 0.129 nan 4.420 nan 0.000 0.278 242 P C -1.092 176.353 177.300 0.241 0.000 1.238 242 P CA -0.436 62.752 63.100 0.147 0.000 0.794 242 P CB 1.403 33.167 31.700 0.106 0.000 0.955 243 S N 1.654 117.467 115.700 0.190 0.000 2.681 243 S HA 0.519 4.787 4.470 -0.338 0.000 0.299 243 S C 0.039 174.681 174.600 0.070 0.000 1.113 243 S CA -0.854 57.434 58.200 0.146 0.000 1.013 243 S CB 1.612 64.812 63.200 0.000 0.000 1.076 243 S HN 0.279 nan 8.310 nan 0.000 0.534 244 K N 0.619 121.042 120.400 0.039 0.000 2.155 244 K HA 0.306 4.424 4.320 -0.338 0.000 0.237 244 K C -0.080 176.522 176.600 0.003 0.000 1.040 244 K CA -0.841 55.460 56.287 0.024 0.000 0.912 244 K CB 0.184 32.697 32.500 0.022 0.000 1.137 244 K HN 0.527 nan 8.250 nan 0.000 0.498 245 N N 2.169 120.872 118.700 0.004 0.000 2.412 245 N HA -0.076 4.461 4.740 -0.338 0.000 0.254 245 N C -0.421 175.083 175.510 -0.010 0.000 1.232 245 N CA 0.844 53.893 53.050 -0.002 0.000 0.880 245 N CB 0.312 38.800 38.487 0.001 0.000 1.076 245 N HN 0.535 nan 8.380 nan 0.000 0.458 246 D N -0.689 119.704 120.400 -0.012 0.000 3.070 246 D HA -0.210 4.228 4.640 -0.338 0.000 0.220 246 D C -0.087 176.196 176.300 -0.028 0.000 1.176 246 D CA 1.193 55.183 54.000 -0.017 0.000 0.924 246 D CB -0.871 39.921 40.800 -0.013 0.000 1.124 246 D HN 0.691 nan 8.370 nan 0.000 0.411 247 E N 0.508 120.686 120.200 -0.038 0.000 2.249 247 E HA 0.217 4.364 4.350 -0.338 0.000 0.280 247 E C 0.205 176.753 176.600 -0.087 0.000 1.016 247 E CA -0.775 55.584 56.400 -0.068 0.000 0.830 247 E CB 0.880 30.532 29.700 -0.079 0.000 1.081 247 E HN 0.053 nan 8.360 nan 0.000 0.395 248 K N 3.067 123.402 120.400 -0.109 0.000 2.414 248 K HA -0.005 4.113 4.320 -0.338 0.000 0.272 248 K C -0.358 176.145 176.600 -0.161 0.000 0.993 248 K CA 0.084 56.308 56.287 -0.105 0.000 0.964 248 K CB 0.593 33.033 32.500 -0.099 0.000 0.925 248 K HN 0.513 nan 8.250 nan 0.000 0.487 249 E N 1.911 122.055 120.200 -0.093 0.000 2.390 249 E HA 0.003 4.150 4.350 -0.338 0.000 0.261 249 E C -0.749 175.790 176.600 -0.101 0.000 1.076 249 E CA -0.114 56.241 56.400 -0.075 0.000 0.905 249 E CB 0.452 30.157 29.700 0.010 0.000 0.984 249 E HN 0.346 nan 8.360 nan 0.000 0.427 250 Y N 1.402 121.682 120.300 -0.034 0.000 2.314 250 Y HA 0.139 4.487 4.550 -0.337 0.000 0.334 250 Y C -1.785 174.082 175.900 -0.055 0.000 1.266 250 Y CA -1.877 56.201 58.100 -0.037 0.000 1.391 250 Y CB 0.040 38.471 38.460 -0.049 0.000 1.306 250 Y HN 0.390 nan 8.280 nan 0.000 0.558 251 P HA 0.091 nan 4.420 nan 0.000 0.274 251 P C -1.187 176.141 177.300 0.046 0.000 1.231 251 P CA -0.130 63.047 63.100 0.128 0.000 0.790 251 P CB 0.456 32.234 31.700 0.132 0.000 0.951 252 H N 1.264 120.329 119.070 -0.009 0.000 2.629 252 H HA 0.360 4.714 4.556 -0.338 0.000 0.357 252 H C 0.559 175.902 175.328 0.025 0.000 1.121 252 H CA 0.512 56.478 56.048 -0.137 0.000 1.406 252 H CB 0.491 29.908 29.762 -0.574 0.000 1.456 252 H HN 0.155 nan 8.280 nan 0.000 0.579 253 R N 1.977 122.501 120.500 0.040 0.000 2.807 253 R HA 0.437 4.575 4.340 -0.338 0.000 0.276 253 R C -0.253 175.927 176.300 -0.200 0.000 0.979 253 R CA -1.102 54.978 56.100 -0.033 0.000 0.928 253 R CB 1.544 31.781 30.300 -0.104 0.000 1.191 253 R HN 0.541 nan 8.270 nan 0.000 0.471 254 R N 1.308 121.547 120.500 -0.435 0.000 2.390 254 R HA 0.419 4.557 4.340 -0.338 0.000 0.291 254 R C -0.043 176.115 176.300 -0.237 0.000 1.070 254 R CA -0.343 55.461 56.100 -0.493 0.000 1.014 254 R CB 0.658 30.571 30.300 -0.646 0.000 1.007 254 R HN 0.629 nan 8.270 nan 0.000 0.466 255 I N 1.795 122.280 120.570 -0.141 0.000 2.569 255 I HA 0.261 4.229 4.170 -0.338 0.000 0.290 255 I C -1.421 174.737 176.117 0.069 0.000 1.088 255 I CA -0.658 60.635 61.300 -0.013 0.000 1.047 255 I CB 2.338 40.371 38.000 0.055 0.000 1.237 255 I HN 0.403 nan 8.210 nan 0.000 0.421 256 D N 7.787 128.259 120.400 0.120 0.000 2.505 256 D HA 0.604 5.042 4.640 -0.338 0.000 0.249 256 D C -0.859 175.655 176.300 0.357 0.000 1.082 256 D CA 0.116 54.251 54.000 0.224 0.000 0.839 256 D CB 2.504 43.459 40.800 0.258 0.000 1.317 256 D HN 0.334 nan 8.370 nan 0.000 0.497 257 I N 1.748 122.550 120.570 0.387 0.000 2.466 257 I HA 0.422 4.389 4.170 -0.338 0.000 0.289 257 I C -0.417 175.845 176.117 0.241 0.000 1.026 257 I CA -0.887 60.606 61.300 0.322 0.000 1.078 257 I CB 1.889 40.035 38.000 0.243 0.000 1.249 257 I HN -0.040 nan 8.210 nan 0.000 0.429 258 R N 5.558 126.147 120.500 0.148 0.000 2.451 258 R HA 0.493 4.630 4.340 -0.338 0.000 0.307 258 R C -1.666 174.687 176.300 0.088 0.000 0.965 258 R CA -0.637 55.473 56.100 0.017 0.000 0.865 258 R CB 1.225 31.321 30.300 -0.340 0.000 1.174 258 R HN 0.558 nan 8.270 nan 0.000 0.455 259 L N 6.186 127.501 121.223 0.153 0.000 2.283 259 L HA 0.524 4.662 4.340 -0.338 0.000 0.287 259 L C -1.028 176.063 176.870 0.369 0.000 1.073 259 L CA 0.232 55.221 54.840 0.247 0.000 0.822 259 L CB 0.265 42.446 42.059 0.203 0.000 1.186 259 L HN 0.676 nan 8.230 nan 0.000 0.436 260 I N 6.722 127.492 120.570 0.333 0.000 2.530 260 I HA 0.419 4.386 4.170 -0.338 0.000 0.297 260 I C -2.062 174.128 176.117 0.121 0.000 1.011 260 I CA -2.364 59.105 61.300 0.283 0.000 1.107 260 I CB 2.089 40.194 38.000 0.174 0.000 1.285 260 I HN 0.476 nan 8.210 nan 0.000 0.436 261 P HA -0.059 nan 4.420 nan 0.000 0.260 261 P C 0.350 177.560 177.300 -0.150 0.000 1.172 261 P CA 0.281 63.044 63.100 -0.561 0.000 0.760 261 P CB 0.454 31.813 31.700 -0.570 0.000 0.773 262 K N 3.834 124.177 120.400 -0.095 0.000 2.160 262 K HA -0.215 3.902 4.320 -0.338 0.000 0.206 262 K C 1.118 177.718 176.600 0.001 0.000 1.047 262 K CA 1.837 58.120 56.287 -0.005 0.000 0.930 262 K CB -0.107 32.385 32.500 -0.014 0.000 0.720 262 K HN 0.545 nan 8.250 nan 0.000 0.450 263 D N -0.474 119.913 120.400 -0.022 0.000 2.363 263 D HA -0.128 4.310 4.640 -0.338 0.000 0.226 263 D C 0.568 176.910 176.300 0.070 0.000 1.020 263 D CA 0.606 54.621 54.000 0.025 0.000 0.892 263 D CB 0.123 40.928 40.800 0.008 0.000 0.900 263 D HN 0.352 nan 8.370 nan 0.000 0.531 264 Q N -0.651 119.184 119.800 0.059 0.000 2.175 264 Q HA 0.064 4.201 4.340 -0.338 0.000 0.225 264 Q C 0.543 176.604 176.000 0.101 0.000 0.837 264 Q CA -0.509 55.354 55.803 0.100 0.000 1.032 264 Q CB 0.260 29.057 28.738 0.099 0.000 1.137 264 Q HN 0.250 nan 8.270 nan 0.000 0.483 265 Y N 0.059 120.318 120.300 -0.069 0.000 2.165 265 Y HA -0.340 4.012 4.550 -0.330 0.000 0.286 265 Y C 1.155 176.982 175.900 -0.121 0.000 1.155 265 Y CA 1.885 59.894 58.100 -0.152 0.000 1.164 265 Y CB -0.011 38.244 38.460 -0.341 0.000 0.978 265 Y HN 0.143 nan 8.280 nan 0.000 0.513 266 Y N -1.280 119.030 120.300 0.018 0.000 2.200 266 Y HA -0.224 4.119 4.550 -0.344 0.000 0.290 266 Y C 2.919 178.807 175.900 -0.021 0.000 1.137 266 Y CA 1.457 59.529 58.100 -0.046 0.000 1.163 266 Y CB -1.281 37.257 38.460 0.131 0.000 0.988 266 Y HN 0.198 nan 8.280 nan 0.000 0.518 267 C N -0.324 119.078 119.300 0.171 0.000 2.435 267 C HA -0.087 4.170 4.460 -0.338 0.000 0.279 267 C C 2.991 178.025 174.990 0.074 0.000 1.321 267 C CA 1.218 60.309 59.018 0.122 0.000 1.752 267 C CB -1.536 26.262 27.740 0.098 0.000 1.959 267 C HN 0.767 nan 8.230 nan 0.000 0.500 268 G N -0.463 108.341 108.800 0.008 0.000 2.404 268 G HA2 -0.163 3.594 3.960 -0.338 0.000 0.215 268 G HA3 -0.163 3.594 3.960 -0.338 0.000 0.215 268 G C 1.781 176.719 174.900 0.062 0.000 1.174 268 G CA 1.019 46.130 45.100 0.019 0.000 0.780 268 G HN 0.389 nan 8.290 nan 0.000 0.537 269 V N 0.496 120.313 119.914 -0.160 0.000 2.626 269 V HA -0.048 3.869 4.120 -0.338 0.000 0.252 269 V C 2.639 178.780 176.094 0.078 0.000 1.067 269 V CA 1.833 64.070 62.300 -0.106 0.000 1.081 269 V CB -0.080 31.474 31.823 -0.447 0.000 0.686 269 V HN 0.324 nan 8.190 nan 0.000 0.468 270 L N -0.002 121.300 121.223 0.133 0.000 2.027 270 L HA -0.132 4.006 4.340 -0.338 0.000 0.206 270 L C 2.312 179.329 176.870 0.244 0.000 1.074 270 L CA 2.908 57.886 54.840 0.230 0.000 0.745 270 L CB -1.198 41.020 42.059 0.266 0.000 0.898 270 L HN 0.589 nan 8.230 nan 0.000 0.433 271 Y N -0.922 119.453 120.300 0.125 0.000 2.097 271 Y HA -0.285 4.062 4.550 -0.339 0.000 0.282 271 Y C 2.188 178.231 175.900 0.239 0.000 1.152 271 Y CA 1.905 60.084 58.100 0.131 0.000 1.136 271 Y CB -0.896 37.576 38.460 0.019 0.000 0.975 271 Y HN 0.196 nan 8.280 nan 0.000 0.498 272 F N 0.991 120.672 119.950 -0.448 0.000 2.451 272 F HA -0.061 4.260 4.527 -0.344 0.000 0.299 272 F C 2.179 177.837 175.800 -0.238 0.000 1.101 272 F CA 1.454 59.145 58.000 -0.516 0.000 1.436 272 F CB -0.803 38.085 39.000 -0.187 0.000 1.074 272 F HN 0.129 nan 8.300 nan 0.000 0.553 273 T N -0.681 113.873 114.554 -0.001 0.000 2.978 273 T HA 0.255 4.403 4.350 -0.338 0.000 0.262 273 T C 1.357 176.015 174.700 -0.070 0.000 1.063 273 T CA 0.787 62.862 62.100 -0.042 0.000 1.140 273 T CB -0.714 68.158 68.868 0.007 0.000 0.886 273 T HN 0.467 nan 8.240 nan 0.000 0.470 274 G N 1.720 110.517 108.800 -0.005 0.000 2.575 274 G HA2 -0.281 3.476 3.960 -0.338 0.000 0.267 274 G HA3 -0.281 3.476 3.960 -0.338 0.000 0.267 274 G C 0.408 175.306 174.900 -0.004 0.000 1.264 274 G CA 0.003 45.142 45.100 0.065 0.000 0.935 274 G HN 0.999 nan 8.290 nan 0.000 0.568 275 S N 0.375 116.102 115.700 0.046 0.000 2.617 275 S HA 0.327 4.594 4.470 -0.338 0.000 0.255 275 S C 1.643 176.346 174.600 0.172 0.000 1.318 275 S CA 1.048 59.304 58.200 0.094 0.000 0.978 275 S CB 0.847 64.096 63.200 0.080 0.000 0.961 275 S HN 1.381 nan 8.310 nan 0.000 0.582 276 D N 0.746 121.212 120.400 0.110 0.000 2.097 276 D HA -0.171 4.267 4.640 -0.338 0.000 0.195 276 D C 1.877 178.256 176.300 0.132 0.000 0.989 276 D CA 1.378 55.448 54.000 0.117 0.000 0.827 276 D CB -0.633 40.224 40.800 0.094 0.000 0.966 276 D HN 0.606 nan 8.370 nan 0.000 0.456 277 I N -0.366 120.277 120.570 0.121 0.000 2.315 277 I HA -0.163 3.805 4.170 -0.338 0.000 0.248 277 I C 2.417 178.618 176.117 0.141 0.000 1.117 277 I CA 0.708 62.070 61.300 0.103 0.000 1.404 277 I CB -0.336 37.710 38.000 0.076 0.000 1.071 277 I HN -0.112 nan 8.210 nan 0.000 0.419 278 F N 2.373 122.362 119.950 0.064 0.000 2.134 278 F HA -0.239 4.130 4.527 -0.263 0.000 0.299 278 F C 2.236 178.112 175.800 0.126 0.000 1.097 278 F CA 1.738 59.798 58.000 0.101 0.000 1.264 278 F CB -0.327 38.724 39.000 0.086 0.000 1.001 278 F HN 0.051 nan 8.300 nan 0.000 0.479 279 N N 0.942 119.743 118.700 0.168 0.000 2.120 279 N HA -0.167 4.371 4.740 -0.338 0.000 0.188 279 N C 1.713 177.205 175.510 -0.031 0.000 1.024 279 N CA 1.657 54.745 53.050 0.064 0.000 0.852 279 N CB -0.392 38.207 38.487 0.187 0.000 1.003 279 N HN 0.377 nan 8.380 nan 0.000 0.424 280 K N 0.425 120.837 120.400 0.019 0.000 2.026 280 K HA -0.019 4.098 4.320 -0.338 0.000 0.208 280 K C 1.524 178.109 176.600 -0.026 0.000 1.048 280 K CA 1.001 57.295 56.287 0.011 0.000 0.929 280 K CB -0.091 32.435 32.500 0.043 0.000 0.713 280 K HN 0.159 nan 8.250 nan 0.000 0.439 281 N N 1.035 119.717 118.700 -0.029 0.000 2.084 281 N HA -0.170 4.367 4.740 -0.338 0.000 0.190 281 N C 1.713 177.190 175.510 -0.054 0.000 1.030 281 N CA 1.255 54.310 53.050 0.009 0.000 0.849 281 N CB -0.169 38.359 38.487 0.068 0.000 1.012 281 N HN 0.187 nan 8.380 nan 0.000 0.423 282 M N 0.717 120.166 119.600 -0.252 0.000 2.132 282 M HA -0.081 4.197 4.480 -0.338 0.000 0.263 282 M C 1.835 177.885 176.300 -0.417 0.000 1.065 282 M CA 1.415 56.372 55.300 -0.572 0.000 1.122 282 M CB 0.111 32.281 32.600 -0.716 0.000 1.365 282 M HN 0.015 nan 8.290 nan 0.000 0.411 283 R N -0.148 120.211 120.500 -0.235 0.000 2.115 283 R HA -0.043 4.094 4.340 -0.338 0.000 0.230 283 R C 2.217 178.443 176.300 -0.123 0.000 1.111 283 R CA 1.247 57.253 56.100 -0.156 0.000 0.976 283 R CB -0.458 29.796 30.300 -0.078 0.000 0.870 283 R HN 0.465 nan 8.270 nan 0.000 0.445 284 A N 0.349 123.115 122.820 -0.090 0.000 1.929 284 A HA -0.193 3.925 4.320 -0.338 0.000 0.216 284 A C 1.885 179.432 177.584 -0.063 0.000 1.176 284 A CA 1.496 53.504 52.037 -0.049 0.000 0.628 284 A CB -0.562 18.436 19.000 -0.005 0.000 0.816 284 A HN 0.347 nan 8.150 nan 0.000 0.444 285 H N 0.144 119.089 119.070 -0.209 0.000 2.389 285 H HA 0.075 4.432 4.556 -0.332 0.000 0.299 285 H C 2.138 177.303 175.328 -0.272 0.000 1.081 285 H CA 1.657 57.550 56.048 -0.259 0.000 1.345 285 H CB -0.250 29.206 29.762 -0.510 0.000 1.393 285 H HN 0.375 nan 8.280 nan 0.000 0.520 286 A N 0.760 123.367 122.820 -0.355 0.000 1.883 286 A HA -0.148 3.969 4.320 -0.338 0.000 0.217 286 A C 2.558 180.073 177.584 -0.115 0.000 1.186 286 A CA 1.680 53.556 52.037 -0.269 0.000 0.624 286 A CB -1.000 17.879 19.000 -0.202 0.000 0.822 286 A HN 0.480 nan 8.150 nan 0.000 0.444 287 L N -0.812 120.346 121.223 -0.109 0.000 1.989 287 L HA -0.247 3.890 4.340 -0.338 0.000 0.211 287 L C 2.606 179.424 176.870 -0.087 0.000 1.071 287 L CA 1.929 56.726 54.840 -0.071 0.000 0.749 287 L CB -0.717 41.306 42.059 -0.061 0.000 0.890 287 L HN 0.474 nan 8.230 nan 0.000 0.431 288 E N -0.194 119.928 120.200 -0.129 0.000 2.209 288 E HA -0.195 3.952 4.350 -0.338 0.000 0.196 288 E C 1.633 178.152 176.600 -0.135 0.000 0.993 288 E CA 0.768 57.095 56.400 -0.123 0.000 0.819 288 E CB 0.106 29.732 29.700 -0.122 0.000 0.745 288 E HN 0.246 nan 8.360 nan 0.000 0.477 289 K N -0.559 119.737 120.400 -0.172 0.000 2.404 289 K HA 0.079 4.196 4.320 -0.338 0.000 0.194 289 K C 0.762 177.441 176.600 0.132 0.000 1.023 289 K CA 0.602 56.871 56.287 -0.030 0.000 1.094 289 K CB 1.005 33.446 32.500 -0.098 0.000 0.841 289 K HN 0.240 nan 8.250 nan 0.000 0.523 290 G N 1.366 110.162 108.800 -0.006 0.000 2.171 290 G HA2 -0.241 3.516 3.960 -0.338 0.000 0.238 290 G HA3 -0.241 3.516 3.960 -0.338 0.000 0.238 290 G C -0.290 174.348 174.900 -0.435 0.000 1.039 290 G CA -0.192 44.787 45.100 -0.201 0.000 0.759 290 G HN 0.186 nan 8.290 nan 0.000 0.501 291 F N -1.265 118.603 119.950 -0.137 0.000 2.650 291 F HA 0.843 5.176 4.527 -0.323 0.000 0.320 291 F C 0.255 175.974 175.800 -0.136 0.000 1.091 291 F CA -0.503 57.412 58.000 -0.142 0.000 0.962 291 F CB 2.218 41.119 39.000 -0.164 0.000 1.363 291 F HN 0.098 nan 8.300 nan 0.000 0.482 292 T N 2.142 116.746 114.554 0.083 0.000 2.921 292 T HA 0.772 4.920 4.350 -0.338 0.000 0.297 292 T C -1.318 173.382 174.700 -0.000 0.000 1.013 292 T CA -0.343 61.762 62.100 0.009 0.000 0.990 292 T CB 0.638 69.498 68.868 -0.014 0.000 1.023 292 T HN 0.458 nan 8.240 nan 0.000 0.447 293 I N 5.271 125.822 120.570 -0.032 0.000 2.465 293 I HA 0.513 4.481 4.170 -0.338 0.000 0.291 293 I C -0.336 175.754 176.117 -0.044 0.000 1.014 293 I CA -0.959 60.316 61.300 -0.042 0.000 1.093 293 I CB 2.074 40.027 38.000 -0.077 0.000 1.267 293 I HN 0.742 nan 8.210 nan 0.000 0.431 294 N N 3.934 122.603 118.700 -0.052 0.000 3.038 294 N HA 0.210 4.747 4.740 -0.338 0.000 0.307 294 N C 0.216 175.598 175.510 -0.213 0.000 1.441 294 N CA -0.879 52.095 53.050 -0.126 0.000 0.772 294 N CB 0.357 38.784 38.487 -0.099 0.000 1.651 294 N HN 0.530 nan 8.380 nan 0.000 0.593 295 E N -0.955 118.935 120.200 -0.516 0.000 2.516 295 E HA -0.126 4.021 4.350 -0.338 0.000 0.199 295 E C -0.055 176.255 176.600 -0.484 0.000 1.069 295 E CA 1.045 57.086 56.400 -0.599 0.000 0.876 295 E CB -0.407 28.578 29.700 -1.192 0.000 0.843 295 E HN 0.669 nan 8.360 nan 0.000 0.530 296 Y N 1.298 121.548 120.300 -0.084 0.000 2.539 296 Y HA 0.159 4.509 4.550 -0.333 0.000 0.284 296 Y C 1.481 177.371 175.900 -0.017 0.000 1.134 296 Y CA 0.695 58.765 58.100 -0.051 0.000 1.251 296 Y CB 0.391 38.815 38.460 -0.060 0.000 1.260 296 Y HN 0.132 nan 8.280 nan 0.000 0.528 297 T N -2.119 112.513 114.554 0.131 0.000 2.762 297 T HA 0.553 4.701 4.350 -0.338 0.000 0.301 297 T C -1.403 173.316 174.700 0.031 0.000 1.299 297 T CA -0.749 61.399 62.100 0.079 0.000 1.005 297 T CB 1.704 70.613 68.868 0.069 0.000 1.377 297 T HN 0.057 nan 8.240 nan 0.000 0.504 298 I N 0.517 121.088 120.570 0.001 0.000 2.447 298 I HA 0.673 4.641 4.170 -0.338 0.000 0.287 298 I C -0.982 175.107 176.117 -0.047 0.000 1.023 298 I CA -0.878 60.400 61.300 -0.037 0.000 1.083 298 I CB 1.192 39.130 38.000 -0.104 0.000 1.245 298 I HN 0.680 nan 8.210 nan 0.000 0.434 299 R N 7.783 128.282 120.500 -0.001 0.000 2.807 299 R HA 0.614 4.751 4.340 -0.338 0.000 0.276 299 R C -2.701 173.576 176.300 -0.038 0.000 0.979 299 R CA -1.730 54.354 56.100 -0.026 0.000 0.928 299 R CB 1.947 32.227 30.300 -0.034 0.000 1.191 299 R HN 0.384 nan 8.270 nan 0.000 0.471 300 P HA 0.187 nan 4.420 nan 0.000 0.278 300 P C -0.844 176.290 177.300 -0.276 0.000 1.258 300 P CA -0.355 62.492 63.100 -0.422 0.000 0.811 300 P CB 0.988 32.432 31.700 -0.426 0.000 1.063 301 L N 1.028 122.060 121.223 -0.318 0.000 2.282 301 L HA 0.458 4.596 4.340 -0.338 0.000 0.288 301 L C 1.354 178.121 176.870 -0.172 0.000 1.033 301 L CA -0.646 54.079 54.840 -0.192 0.000 0.807 301 L CB 1.226 43.187 42.059 -0.163 0.000 1.209 301 L HN 0.471 nan 8.230 nan 0.000 0.423 302 G N 1.382 110.109 108.800 -0.122 0.000 2.667 302 G HA2 0.324 4.081 3.960 -0.338 0.000 0.250 302 G HA3 0.324 4.081 3.960 -0.338 0.000 0.250 302 G C 1.145 175.993 174.900 -0.087 0.000 1.212 302 G CA 0.021 45.061 45.100 -0.099 0.000 0.874 302 G HN 0.659 nan 8.290 nan 0.000 0.561 303 V N -0.295 119.576 119.914 -0.073 0.000 2.944 303 V HA -0.074 3.844 4.120 -0.338 0.000 0.265 303 V C 2.361 178.424 176.094 -0.051 0.000 1.125 303 V CA 2.860 65.124 62.300 -0.060 0.000 1.145 303 V CB -0.947 nan 31.823 nan 0.000 0.725 303 V HN 0.851 nan 8.190 nan 0.000 0.510 304 T N -3.831 110.692 114.554 -0.050 0.000 3.092 304 T HA 0.465 4.612 4.350 -0.338 0.000 0.258 304 T C 1.388 176.062 174.700 -0.044 0.000 1.031 304 T CA 0.813 62.888 62.100 -0.042 0.000 0.925 304 T CB 0.464 69.310 68.868 -0.036 0.000 1.036 304 T HN 1.935 nan 8.240 nan 0.000 0.544 305 G N 0.992 109.759 108.800 -0.055 0.000 2.143 305 G HA2 -0.215 3.543 3.960 -0.338 0.000 0.248 305 G HA3 -0.215 3.543 3.960 -0.338 0.000 0.248 305 G C -0.056 174.812 174.900 -0.053 0.000 0.991 305 G CA -0.046 45.020 45.100 -0.056 0.000 0.689 305 G HN 0.702 nan 8.290 nan 0.000 0.522 306 V N 0.988 120.870 119.914 -0.054 0.000 2.407 306 V HA 0.730 4.647 4.120 -0.338 0.000 0.278 306 V C 1.065 177.123 176.094 -0.059 0.000 1.037 306 V CA -0.481 61.790 62.300 -0.048 0.000 0.900 306 V CB 1.282 33.080 31.823 -0.041 0.000 0.983 306 V HN 1.159 nan 8.190 nan 0.000 0.459 307 A N 4.250 127.039 122.820 -0.051 0.000 2.540 307 A HA 0.552 4.670 4.320 -0.338 0.000 0.239 307 A C 0.946 178.496 177.584 -0.056 0.000 1.061 307 A CA 0.693 52.696 52.037 -0.055 0.000 0.758 307 A CB 0.022 19.000 19.000 -0.037 0.000 0.991 307 A HN 1.088 nan 8.150 nan 0.000 0.502 308 G N 0.675 109.433 108.800 -0.070 0.000 2.695 308 G HA2 0.505 4.263 3.960 -0.338 0.000 0.213 308 G HA3 0.505 4.263 3.960 -0.338 0.000 0.213 308 G C -0.322 174.550 174.900 -0.047 0.000 1.406 308 G CA -0.518 44.544 45.100 -0.063 0.000 1.049 308 G HN 0.699 nan 8.290 nan 0.000 0.573 309 E N 0.786 120.960 120.200 -0.042 0.000 2.343 309 E HA 0.254 4.401 4.350 -0.338 0.000 0.269 309 E C -2.172 174.411 176.600 -0.030 0.000 1.047 309 E CA -1.535 54.847 56.400 -0.029 0.000 0.874 309 E CB 1.014 30.701 29.700 -0.021 0.000 1.033 309 E HN 0.047 nan 8.360 nan 0.000 0.409 310 P HA -0.030 nan 4.420 nan 0.000 0.264 310 P C -0.335 176.955 177.300 -0.016 0.000 1.183 310 P CA 0.469 63.561 63.100 -0.014 0.000 0.763 310 P CB 0.382 32.085 31.700 0.005 0.000 0.807 311 L N 5.533 126.725 121.223 -0.052 0.000 2.399 311 L HA 0.389 4.527 4.340 -0.338 0.000 0.266 311 L C -1.619 175.287 176.870 0.060 0.000 1.114 311 L CA -2.109 52.697 54.840 -0.056 0.000 0.804 311 L CB 0.245 42.090 42.059 -0.358 0.000 1.146 311 L HN 0.277 nan 8.230 nan 0.000 0.451 312 P HA 0.130 nan 4.420 nan 0.000 0.271 312 P C -1.075 176.370 177.300 0.242 0.000 1.216 312 P CA -0.062 63.140 63.100 0.171 0.000 0.771 312 P CB 1.259 33.048 31.700 0.149 0.000 0.864 313 V N 3.240 123.271 119.914 0.196 0.000 2.623 313 V HA 0.227 4.144 4.120 -0.338 0.000 0.304 313 V C 0.292 176.476 176.094 0.149 0.000 1.054 313 V CA -0.194 62.223 62.300 0.196 0.000 0.882 313 V CB 2.103 34.070 31.823 0.240 0.000 1.002 313 V HN 0.554 nan 8.190 nan 0.000 0.424 314 D N 2.307 122.691 120.400 -0.027 0.000 2.540 314 D HA 0.254 4.692 4.640 -0.338 0.000 0.229 314 D C 0.223 176.049 176.300 -0.790 0.000 1.250 314 D CA 0.543 54.451 54.000 -0.152 0.000 0.817 314 D CB 1.409 42.176 40.800 -0.054 0.000 1.060 314 D HN 0.724 nan 8.370 nan 0.000 0.508 315 S N -1.368 113.750 115.700 -0.970 0.000 2.633 315 S HA 0.146 4.413 4.470 -0.338 0.000 0.271 315 S C 0.495 174.863 174.600 -0.388 0.000 1.112 315 S CA -0.750 56.789 58.200 -1.102 0.000 0.828 315 S CB 1.503 64.384 63.200 -0.532 0.000 1.086 315 S HN -0.125 nan 8.310 nan 0.000 0.461 316 E N 0.843 121.001 120.200 -0.070 0.000 2.106 316 E HA -0.139 4.008 4.350 -0.338 0.000 0.192 316 E C 1.696 178.509 176.600 0.354 0.000 0.984 316 E CA 1.123 57.693 56.400 0.283 0.000 0.806 316 E CB -0.163 29.814 29.700 0.462 0.000 0.750 316 E HN 0.651 nan 8.360 nan 0.000 0.458 317 K N 1.087 121.477 120.400 -0.016 0.000 2.103 317 K HA -0.212 3.905 4.320 -0.338 0.000 0.207 317 K C 1.470 178.126 176.600 0.092 0.000 1.048 317 K CA 1.597 57.836 56.287 -0.080 0.000 0.930 317 K CB 0.087 32.286 32.500 -0.501 0.000 0.716 317 K HN -0.016 nan 8.250 nan 0.000 0.444 318 D N 0.801 121.194 120.400 -0.011 0.000 2.149 318 D HA -0.165 4.272 4.640 -0.338 0.000 0.198 318 D C 1.864 178.199 176.300 0.059 0.000 0.990 318 D CA 1.202 55.161 54.000 -0.068 0.000 0.839 318 D CB -0.093 40.667 40.800 -0.067 0.000 0.948 318 D HN 0.343 nan 8.370 nan 0.000 0.460 319 I N -0.059 120.654 120.570 0.239 0.000 2.179 319 I HA -0.255 3.712 4.170 -0.338 0.000 0.242 319 I C 2.131 178.346 176.117 0.164 0.000 1.088 319 I CA 0.761 62.209 61.300 0.247 0.000 1.357 319 I CB -0.327 37.777 38.000 0.173 0.000 1.051 319 I HN -0.116 nan 8.210 nan 0.000 0.409 320 F N 1.288 121.333 119.950 0.160 0.000 2.126 320 F HA -0.244 4.027 4.527 -0.426 0.000 0.299 320 F C 2.343 178.209 175.800 0.110 0.000 1.096 320 F CA 1.538 59.664 58.000 0.211 0.000 1.255 320 F CB -0.707 38.513 39.000 0.366 0.000 0.997 320 F HN 0.102 nan 8.300 nan 0.000 0.479 321 D N -0.895 119.630 120.400 0.207 0.000 2.123 321 D HA -0.214 4.223 4.640 -0.338 0.000 0.196 321 D C 2.199 178.454 176.300 -0.074 0.000 0.992 321 D CA 1.419 55.434 54.000 0.025 0.000 0.833 321 D CB -0.582 40.147 40.800 -0.119 0.000 0.954 321 D HN 0.250 nan 8.370 nan 0.000 0.455 322 Y N 1.068 121.287 120.300 -0.135 0.000 2.165 322 Y HA -0.130 4.214 4.550 -0.344 0.000 0.286 322 Y C 2.263 177.808 175.900 -0.591 0.000 1.155 322 Y CA 0.841 58.705 58.100 -0.394 0.000 1.164 322 Y CB -0.516 37.588 38.460 -0.594 0.000 0.978 322 Y HN 0.102 nan 8.280 nan 0.000 0.513 323 I N -1.865 118.521 120.570 -0.306 0.000 3.810 323 I HA 0.139 4.106 4.170 -0.338 0.000 0.322 323 I C -0.104 176.008 176.117 -0.008 0.000 1.288 323 I CA 0.107 61.220 61.300 -0.311 0.000 1.143 323 I CB -0.607 37.129 38.000 -0.439 0.000 1.012 323 I HN 0.146 nan 8.210 nan 0.000 0.423 324 Q N -0.061 119.794 119.800 0.091 0.000 2.468 324 Q HA -0.185 3.952 4.340 -0.338 0.000 0.289 324 Q C -1.215 175.037 176.000 0.419 0.000 1.299 324 Q CA 0.584 56.520 55.803 0.221 0.000 0.838 324 Q CB -1.591 27.269 28.738 0.203 0.000 1.195 324 Q HN 0.670 nan 8.270 nan 0.000 0.456 325 W N 1.398 122.802 121.300 0.174 0.000 2.573 325 W HA 0.415 4.845 4.660 -0.383 0.000 0.326 325 W C 0.485 177.150 176.519 0.243 0.000 1.049 325 W CA -1.172 56.285 57.345 0.187 0.000 1.220 325 W CB 0.983 30.579 29.460 0.226 0.000 1.373 325 W HN -0.073 nan 8.180 nan 0.000 0.507 326 K N 2.298 122.871 120.400 0.289 0.000 2.319 326 K HA 0.004 4.121 4.320 -0.338 0.000 0.265 326 K C -0.311 176.389 176.600 0.166 0.000 1.000 326 K CA -0.445 55.946 56.287 0.173 0.000 0.943 326 K CB 0.550 33.080 32.500 0.050 0.000 0.950 326 K HN 0.328 nan 8.250 nan 0.000 0.485 327 Y N 2.050 122.282 120.300 -0.114 0.000 2.597 327 Y HA -0.021 4.556 4.550 0.045 0.000 0.336 327 Y C -0.247 175.405 175.900 -0.413 0.000 1.216 327 Y CA 0.393 58.204 58.100 -0.481 0.000 1.463 327 Y CB 0.572 38.795 38.460 -0.394 0.000 1.303 327 Y HN 0.408 nan 8.280 nan 0.000 0.576 328 R N 4.509 124.158 120.500 -1.417 0.000 2.502 328 R HA 0.227 4.365 4.340 -0.338 0.000 0.300 328 R C -0.635 174.968 176.300 -1.161 0.000 0.984 328 R CA -1.000 54.571 56.100 -0.882 0.000 0.882 328 R CB 1.453 31.556 30.300 -0.330 0.000 1.180 328 R HN 0.625 nan 8.270 nan 0.000 0.444 329 E N 2.817 122.558 120.200 -0.765 0.000 2.422 329 E HA -0.023 4.124 4.350 -0.338 0.000 0.260 329 E C -1.615 174.767 176.600 -0.364 0.000 1.108 329 E CA -1.626 54.490 56.400 -0.474 0.000 0.943 329 E CB 0.412 29.981 29.700 -0.219 0.000 0.961 329 E HN 0.296 nan 8.360 nan 0.000 0.443 330 P HA -0.216 nan 4.420 nan 0.000 0.216 330 P C 1.157 178.321 177.300 -0.226 0.000 1.153 330 P CA 2.134 65.106 63.100 -0.213 0.000 0.858 330 P CB 0.084 31.714 31.700 -0.117 0.000 0.789 331 K N -0.947 119.342 120.400 -0.186 0.000 2.360 331 K HA -0.127 3.990 4.320 -0.338 0.000 0.201 331 K C 0.533 177.031 176.600 -0.171 0.000 1.046 331 K CA 1.522 57.711 56.287 -0.164 0.000 0.940 331 K CB -0.570 31.848 32.500 -0.136 0.000 0.748 331 K HN 0.128 nan 8.250 nan 0.000 0.465 332 D N 0.985 121.258 120.400 -0.212 0.000 2.463 332 D HA 0.083 4.521 4.640 -0.338 0.000 0.224 332 D C 0.387 176.551 176.300 -0.226 0.000 1.174 332 D CA 0.058 53.942 54.000 -0.194 0.000 0.829 332 D CB 0.540 41.224 40.800 -0.193 0.000 0.993 332 D HN 0.286 nan 8.370 nan 0.000 0.497 333 R N -0.177 120.130 120.500 -0.322 0.000 2.509 333 R HA 0.194 4.331 4.340 -0.338 0.000 0.300 333 R C 0.270 176.428 176.300 -0.238 0.000 0.985 333 R CA -0.110 55.676 56.100 -0.522 0.000 1.092 333 R CB 0.671 30.300 30.300 -1.119 0.000 1.237 333 R HN -0.183 nan 8.270 nan 0.000 0.546 334 S N 2.143 117.765 115.700 -0.130 0.000 3.869 334 S HA 0.115 4.382 4.470 -0.338 0.000 0.241 334 S C -0.063 174.538 174.600 0.000 0.000 1.363 334 S CA -0.074 58.092 58.200 -0.058 0.000 0.894 334 S CB 0.021 63.181 63.200 -0.067 0.000 1.519 334 S HN 0.212 nan 8.310 nan 0.000 0.470 335 E N 0.000 120.237 120.200 0.062 0.000 2.725 335 E HA 0.000 4.147 4.350 -0.338 0.000 0.291 335 E CA 0.000 56.446 56.400 0.076 0.000 0.976 335 E CB 0.000 29.782 29.700 0.137 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440