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 1w3s_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSRTANRSGI VIRRRVTPAG DIIVTLLTPQ GKLKAIARGX XXXXXSSSLN DATA SEQUENCE LFHHVGVQVY QGPHNDLASV KQAVLEGALP TLAEPERYAF AHLMAEFADA DATA SEQUENCE LFQEGEFSEQ AFDLFAASLR GVAHQPDPEW VALVMSYKLL GLAGVIPQTA DATA SEQUENCE RCARCGAPDP EHPDPLGGQL LCSKCAALPP YPPAVLDFLR HAVRRTVRAS DATA SEQUENCE FEQPVPSADR PALWRALEKF VTVQVGGVHS WRQLVP 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.269 176.300 -0.052 0.000 0.893 2 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 2 R CB 0.000 30.277 30.300 -0.037 0.000 0.687 3 S N -1.563 114.097 115.700 -0.067 0.000 2.565 3 S HA 0.449 4.919 4.470 0.000 0.000 0.269 3 S C 0.619 175.151 174.600 -0.113 0.000 1.153 3 S CA -1.092 57.066 58.200 -0.068 0.000 0.835 3 S CB 1.984 65.158 63.200 -0.044 0.000 1.122 3 S HN 0.026 nan 8.310 nan 0.000 0.462 4 R N 0.905 121.331 120.500 -0.124 0.000 2.097 4 R HA 0.023 4.363 4.340 0.000 0.000 0.236 4 R C 0.618 176.759 176.300 -0.265 0.000 1.135 4 R CA 1.590 57.541 56.100 -0.249 0.000 0.934 4 R CB -1.199 29.034 30.300 -0.112 0.000 0.846 4 R HN 0.757 nan 8.270 nan 0.000 0.431 5 T N 0.047 114.568 114.554 -0.054 0.000 2.925 5 T HA 0.656 5.006 4.350 0.000 0.000 0.285 5 T C -0.840 173.858 174.700 -0.004 0.000 1.021 5 T CA -0.392 61.726 62.100 0.030 0.000 1.042 5 T CB 1.918 70.858 68.868 0.119 0.000 1.037 5 T HN 0.357 nan 8.240 nan 0.000 0.481 6 A N 2.777 125.599 122.820 0.003 0.000 2.577 6 A HA 0.665 4.985 4.320 0.000 0.000 0.297 6 A C -1.279 176.303 177.584 -0.003 0.000 1.060 6 A CA -1.014 51.017 52.037 -0.011 0.000 0.697 6 A CB 1.043 20.023 19.000 -0.033 0.000 1.281 6 A HN 0.789 nan 8.150 nan 0.000 0.402 7 N N 1.375 120.072 118.700 -0.006 0.000 2.421 7 N HA 0.726 5.466 4.740 0.000 0.000 0.285 7 N C -0.567 174.929 175.510 -0.023 0.000 1.027 7 N CA -0.573 52.474 53.050 -0.006 0.000 0.918 7 N CB 1.113 39.601 38.487 0.002 0.000 1.152 7 N HN 0.481 nan 8.380 nan 0.000 0.485 8 R N 0.830 121.312 120.500 -0.030 0.000 2.725 8 R HA 0.556 4.896 4.340 0.000 0.000 0.277 8 R C -1.166 175.093 176.300 -0.067 0.000 0.987 8 R CA -0.712 55.353 56.100 -0.058 0.000 0.901 8 R CB 1.901 32.160 30.300 -0.068 0.000 1.207 8 R HN 0.453 nan 8.270 nan 0.000 0.463 9 S N -0.216 115.420 115.700 -0.107 0.000 2.500 9 S HA 0.910 5.380 4.470 0.000 0.000 0.301 9 S C -0.445 173.979 174.600 -0.292 0.000 1.092 9 S CA -0.405 57.713 58.200 -0.135 0.000 1.030 9 S CB 2.100 65.307 63.200 0.011 0.000 1.031 9 S HN 0.822 nan 8.310 nan 0.000 0.483 10 G N 1.530 110.094 108.800 -0.392 0.000 2.430 10 G HA2 0.513 4.473 3.960 0.000 0.000 0.300 10 G HA3 0.513 4.473 3.960 0.000 0.000 0.300 10 G C -2.019 172.806 174.900 -0.124 0.000 1.330 10 G CA -0.707 44.253 45.100 -0.234 0.000 0.813 10 G HN 0.625 nan 8.290 nan 0.000 0.487 11 I N 0.712 121.425 120.570 0.237 0.000 2.378 11 I HA 0.349 4.519 4.170 0.000 0.000 0.291 11 I C 0.223 176.466 176.117 0.209 0.000 0.992 11 I CA -1.009 60.468 61.300 0.295 0.000 1.154 11 I CB 2.074 40.394 38.000 0.534 0.000 1.315 11 I HN 0.183 nan 8.210 nan 0.000 0.448 12 V N 7.255 127.267 119.914 0.164 0.000 2.450 12 V HA -0.015 4.105 4.120 0.000 0.000 0.281 12 V C 1.073 177.235 176.094 0.114 0.000 1.019 12 V CA 0.467 62.812 62.300 0.075 0.000 1.062 12 V CB 0.297 32.122 31.823 0.003 0.000 0.979 12 V HN 0.731 nan 8.190 nan 0.000 0.477 13 I N 1.849 122.464 120.570 0.075 0.000 4.154 13 I HA 0.509 4.679 4.170 0.000 0.000 0.334 13 I C 0.702 176.850 176.117 0.051 0.000 1.371 13 I CA 0.119 61.501 61.300 0.137 0.000 1.110 13 I CB 0.242 38.297 38.000 0.093 0.000 1.085 13 I HN 0.494 nan 8.210 nan 0.000 0.398 14 R N 1.682 122.168 120.500 -0.023 0.000 2.561 14 R HA 0.570 4.910 4.340 0.000 0.000 0.266 14 R C -1.536 174.724 176.300 -0.067 0.000 1.091 14 R CA -0.660 55.419 56.100 -0.034 0.000 0.927 14 R CB 2.092 32.389 30.300 -0.004 0.000 1.240 14 R HN 0.239 nan 8.270 nan 0.000 0.449 15 R N 3.131 123.582 120.500 -0.082 0.000 2.515 15 R HA 0.371 4.711 4.340 0.000 0.000 0.278 15 R C -1.675 174.586 176.300 -0.065 0.000 1.107 15 R CA -0.660 55.389 56.100 -0.085 0.000 0.945 15 R CB 1.776 31.999 30.300 -0.129 0.000 1.219 15 R HN 0.637 nan 8.270 nan 0.000 0.434 16 R N 4.020 124.492 120.500 -0.047 0.000 2.538 16 R HA 0.365 4.705 4.340 0.000 0.000 0.292 16 R C -1.425 174.856 176.300 -0.032 0.000 1.008 16 R CA -0.575 55.504 56.100 -0.035 0.000 0.896 16 R CB 2.051 32.337 30.300 -0.023 0.000 1.187 16 R HN 0.323 nan 8.270 nan 0.000 0.440 17 V N 3.689 123.584 119.914 -0.031 0.000 2.465 17 V HA 0.258 4.379 4.120 0.000 0.000 0.279 17 V C 0.775 176.858 176.094 -0.018 0.000 1.045 17 V CA -0.571 61.714 62.300 -0.025 0.000 0.938 17 V CB 1.355 33.162 31.823 -0.026 0.000 0.986 17 V HN 0.918 nan 8.190 nan 0.000 0.467 18 T N 2.815 117.360 114.554 -0.015 0.000 2.849 18 T HA 0.325 4.675 4.350 0.000 0.000 0.284 18 T C -1.652 173.042 174.700 -0.010 0.000 1.004 18 T CA -1.696 60.397 62.100 -0.011 0.000 1.021 18 T CB 1.276 70.139 68.868 -0.009 0.000 1.013 18 T HN 0.441 nan 8.240 nan 0.000 0.527 19 P HA -0.010 nan 4.420 nan 0.000 0.218 19 P C 1.589 178.885 177.300 -0.007 0.000 1.148 19 P CA 1.218 64.313 63.100 -0.008 0.000 0.822 19 P CB -0.324 31.372 31.700 -0.007 0.000 0.784 20 A N -0.867 121.949 122.820 -0.006 0.000 2.125 20 A HA 0.195 4.515 4.320 0.000 0.000 0.219 20 A C 1.794 179.374 177.584 -0.006 0.000 1.156 20 A CA 1.550 53.584 52.037 -0.005 0.000 0.671 20 A CB -1.349 17.649 19.000 -0.004 0.000 0.794 20 A HN 0.300 nan 8.150 nan 0.000 0.459 21 G N -0.489 108.306 108.800 -0.007 0.000 2.154 21 G HA2 -0.132 3.829 3.960 0.000 0.000 0.186 21 G HA3 -0.132 3.829 3.960 0.000 0.000 0.186 21 G C -0.436 174.459 174.900 -0.008 0.000 1.000 21 G CA 0.291 45.386 45.100 -0.008 0.000 0.664 21 G HN 0.936 nan 8.290 nan 0.000 0.513 22 D N -0.257 120.138 120.400 -0.008 0.000 2.299 22 D HA 0.658 5.298 4.640 0.000 0.000 0.243 22 D C 0.148 176.441 176.300 -0.012 0.000 0.982 22 D CA -1.130 52.866 54.000 -0.008 0.000 0.924 22 D CB 1.247 42.044 40.800 -0.004 0.000 1.238 22 D HN 0.223 nan 8.370 nan 0.000 0.484 23 I N 0.749 121.311 120.570 -0.013 0.000 2.312 23 I HA 0.297 4.467 4.170 0.000 0.000 0.290 23 I C -0.304 175.802 176.117 -0.019 0.000 1.008 23 I CA -0.812 60.476 61.300 -0.020 0.000 1.226 23 I CB 0.942 38.928 38.000 -0.023 0.000 1.371 23 I HN 0.214 nan 8.210 nan 0.000 0.468 24 I N 7.206 127.763 120.570 -0.022 0.000 2.321 24 I HA 0.405 4.576 4.170 0.000 0.000 0.291 24 I C -0.336 175.764 176.117 -0.030 0.000 0.998 24 I CA -0.619 60.668 61.300 -0.021 0.000 1.227 24 I CB 1.734 39.723 38.000 -0.018 0.000 1.368 24 I HN 0.301 nan 8.210 nan 0.000 0.466 25 V N 5.721 125.617 119.914 -0.031 0.000 2.823 25 V HA 0.556 4.676 4.120 0.000 0.000 0.312 25 V C -0.252 175.817 176.094 -0.041 0.000 1.072 25 V CA -0.043 62.233 62.300 -0.038 0.000 0.937 25 V CB 2.576 34.377 31.823 -0.037 0.000 1.013 25 V HN 0.771 nan 8.190 nan 0.000 0.430 26 T N 7.393 121.919 114.554 -0.046 0.000 2.824 26 T HA 0.623 4.973 4.350 0.000 0.000 0.280 26 T C -0.607 174.054 174.700 -0.066 0.000 0.995 26 T CA -0.298 61.765 62.100 -0.062 0.000 1.009 26 T CB 0.989 69.817 68.868 -0.066 0.000 0.955 26 T HN 0.529 nan 8.240 nan 0.000 0.452 27 L N 3.109 124.279 121.223 -0.088 0.000 2.342 27 L HA 0.561 4.902 4.340 0.000 0.000 0.271 27 L C -1.085 175.685 176.870 -0.167 0.000 1.008 27 L CA -1.285 53.505 54.840 -0.083 0.000 0.818 27 L CB 1.740 43.759 42.059 -0.066 0.000 1.296 27 L HN 0.287 nan 8.230 nan 0.000 0.427 28 L N 2.073 123.206 121.223 -0.151 0.000 2.282 28 L HA 0.554 4.895 4.340 0.000 0.000 0.288 28 L C 0.429 177.355 176.870 0.093 0.000 1.033 28 L CA -0.027 54.665 54.840 -0.246 0.000 0.807 28 L CB 1.388 43.194 42.059 -0.421 0.000 1.209 28 L HN 0.718 nan 8.230 nan 0.000 0.423 29 T N 0.395 114.933 114.554 -0.026 0.000 2.907 29 T HA 0.560 4.910 4.350 0.000 0.000 0.290 29 T C -2.248 172.322 174.700 -0.217 0.000 1.066 29 T CA -1.964 59.947 62.100 -0.315 0.000 1.012 29 T CB 1.909 70.640 68.868 -0.228 0.000 1.184 29 T HN 0.259 nan 8.240 nan 0.000 0.522 30 P HA -0.057 nan 4.420 nan 0.000 0.218 30 P C 0.976 178.247 177.300 -0.049 0.000 1.146 30 P CA 1.092 64.073 63.100 -0.198 0.000 0.813 30 P CB 0.000 31.568 31.700 -0.221 0.000 0.778 31 Q N -1.446 118.322 119.800 -0.053 0.000 2.360 31 Q HA 0.390 4.730 4.340 0.000 0.000 0.202 31 Q C 0.998 177.019 176.000 0.036 0.000 0.915 31 Q CA 0.511 56.305 55.803 -0.015 0.000 0.943 31 Q CB 0.207 28.920 28.738 -0.042 0.000 1.064 31 Q HN 0.179 nan 8.270 nan 0.000 0.511 32 G N -0.295 108.573 108.800 0.113 0.000 2.343 32 G HA2 -0.118 3.842 3.960 0.000 0.000 0.465 32 G HA3 -0.118 3.842 3.960 0.000 0.000 0.465 32 G C -1.351 173.483 174.900 -0.110 0.000 1.282 32 G CA -1.191 43.984 45.100 0.126 0.000 0.996 32 G HN -0.030 nan 8.290 nan 0.000 0.521 33 K N -0.588 119.667 120.400 -0.243 0.000 2.436 33 K HA 0.367 4.687 4.320 0.000 0.000 0.275 33 K C -0.672 175.835 176.600 -0.154 0.000 0.999 33 K CA -0.032 56.087 56.287 -0.280 0.000 0.980 33 K CB 0.731 33.079 32.500 -0.252 0.000 0.919 33 K HN 0.634 nan 8.250 nan 0.000 0.484 34 L N 3.831 124.969 121.223 -0.141 0.000 2.441 34 L HA 0.306 4.646 4.340 0.000 0.000 0.270 34 L C -1.118 175.702 176.870 -0.083 0.000 0.973 34 L CA -0.448 54.334 54.840 -0.096 0.000 0.842 34 L CB 1.425 43.432 42.059 -0.086 0.000 1.239 34 L HN 0.314 nan 8.230 nan 0.000 0.406 35 K N 3.612 123.972 120.400 -0.067 0.000 2.201 35 K HA 0.866 5.186 4.320 0.000 0.000 0.278 35 K C -0.857 175.719 176.600 -0.040 0.000 1.027 35 K CA -0.051 56.204 56.287 -0.053 0.000 0.909 35 K CB 1.519 33.991 32.500 -0.046 0.000 1.062 35 K HN 0.807 nan 8.250 nan 0.000 0.465 36 A N 3.893 126.693 122.820 -0.033 0.000 2.594 36 A HA 0.721 5.041 4.320 0.000 0.000 0.291 36 A C -1.483 176.093 177.584 -0.013 0.000 1.105 36 A CA -0.775 51.250 52.037 -0.021 0.000 0.694 36 A CB 1.263 20.251 19.000 -0.021 0.000 1.291 36 A HN 0.697 nan 8.150 nan 0.000 0.410 37 I N 0.156 120.724 120.570 -0.002 0.000 2.582 37 I HA 0.709 4.879 4.170 0.000 0.000 0.292 37 I C -0.328 175.793 176.117 0.007 0.000 1.066 37 I CA -0.688 60.613 61.300 0.001 0.000 1.053 37 I CB 1.892 39.895 38.000 0.005 0.000 1.241 37 I HN 0.891 nan 8.210 nan 0.000 0.421 38 A N 7.749 130.570 122.820 0.002 0.000 2.277 38 A HA 0.636 4.956 4.320 0.000 0.000 0.318 38 A C -0.259 177.327 177.584 0.003 0.000 1.339 38 A CA -0.746 51.294 52.037 0.005 0.000 0.875 38 A CB 0.429 19.430 19.000 0.001 0.000 1.158 38 A HN 0.669 nan 8.150 nan 0.000 0.514 39 R N 0.891 121.394 120.500 0.006 0.000 2.774 39 R HA 0.562 4.902 4.340 0.000 0.000 0.269 39 R C 0.566 176.866 176.300 0.000 0.000 1.068 39 R CA 0.712 56.814 56.100 0.003 0.000 1.180 39 R CB 0.785 31.088 30.300 0.005 0.000 1.077 39 R HN 0.942 nan 8.270 nan 0.000 0.513 48 S N 1.492 117.227 115.700 0.058 0.000 2.560 48 S HA 0.436 4.906 4.470 0.000 0.000 0.284 48 S C 0.701 175.334 174.600 0.054 0.000 1.327 48 S CA 0.209 58.457 58.200 0.080 0.000 1.055 48 S CB 0.707 63.970 63.200 0.105 0.000 0.868 48 S HN 0.483 nan 8.310 nan 0.000 0.506 49 S N 3.807 119.537 115.700 0.049 0.000 2.631 49 S HA 0.249 4.719 4.470 0.000 0.000 0.217 49 S C 0.504 175.091 174.600 -0.021 0.000 0.958 49 S CA -0.164 58.041 58.200 0.008 0.000 0.920 49 S CB -0.936 62.261 63.200 -0.005 0.000 0.776 49 S HN 0.782 nan 8.310 nan 0.000 0.517 50 L N 1.123 122.348 121.223 0.003 0.000 3.597 50 L HA -0.192 4.148 4.340 0.000 0.000 0.440 50 L C 0.167 176.969 176.870 -0.113 0.000 1.277 50 L CA -0.389 54.441 54.840 -0.018 0.000 0.852 50 L CB -1.886 40.163 42.059 -0.017 0.000 1.708 50 L HN 0.275 nan 8.230 nan 0.000 0.885 51 N N 0.850 119.395 118.700 -0.259 0.000 2.453 51 N HA 0.222 4.962 4.740 0.000 0.000 0.253 51 N C -0.037 175.213 175.510 -0.432 0.000 1.252 51 N CA -0.348 52.419 53.050 -0.472 0.000 0.917 51 N CB 0.788 38.748 38.487 -0.880 0.000 1.117 51 N HN 0.208 nan 8.380 nan 0.000 0.442 52 L N 3.986 124.969 121.223 -0.400 0.000 2.525 52 L HA -0.006 4.334 4.340 0.000 0.000 0.278 52 L C 0.192 176.824 176.870 -0.396 0.000 1.218 52 L CA 0.762 55.278 54.840 -0.540 0.000 0.878 52 L CB -0.912 40.643 42.059 -0.840 0.000 1.127 52 L HN 0.598 nan 8.230 nan 0.000 0.492 53 F N 1.633 121.636 119.950 0.088 0.000 2.871 53 F HA -0.275 4.252 4.527 0.000 0.000 0.326 53 F C 0.869 176.842 175.800 0.288 0.000 0.675 53 F CA 0.803 58.907 58.000 0.173 0.000 1.188 53 F CB -2.787 36.279 39.000 0.110 0.000 1.567 53 F HN 0.653 nan 8.300 nan 0.000 0.325 54 H N -0.520 118.681 119.070 0.218 0.000 2.683 54 H HA 0.276 4.833 4.556 0.000 0.000 0.339 54 H C 0.487 175.947 175.328 0.221 0.000 1.081 54 H CA -0.349 55.816 56.048 0.194 0.000 1.432 54 H CB 0.647 30.483 29.762 0.124 0.000 1.462 54 H HN 0.243 nan 8.280 nan 0.000 0.557 55 H N 2.778 121.991 119.070 0.239 0.000 2.668 55 H HA 0.323 4.879 4.556 0.000 0.000 0.303 55 H C -1.024 174.409 175.328 0.175 0.000 1.074 55 H CA -0.361 55.824 56.048 0.228 0.000 1.406 55 H CB 0.374 30.262 29.762 0.211 0.000 1.442 55 H HN 0.179 nan 8.280 nan 0.000 0.482 56 V N 4.294 124.174 119.914 -0.058 0.000 2.876 56 V HA 0.552 4.672 4.120 0.000 0.000 0.312 56 V C 0.066 176.147 176.094 -0.022 0.000 1.085 56 V CA -0.294 62.029 62.300 0.039 0.000 0.945 56 V CB 2.251 34.110 31.823 0.060 0.000 1.017 56 V HN 0.990 nan 8.190 nan 0.000 0.428 57 G N 2.927 111.754 108.800 0.045 0.000 2.422 57 G HA2 0.635 4.595 3.960 0.000 0.000 0.317 57 G HA3 0.635 4.595 3.960 0.000 0.000 0.317 57 G C -0.903 174.009 174.900 0.021 0.000 1.210 57 G CA -0.333 44.785 45.100 0.031 0.000 0.930 57 G HN 1.056 nan 8.290 nan 0.000 0.468 58 V N 0.366 120.281 119.914 0.002 0.000 2.823 58 V HA 0.751 4.871 4.120 0.000 0.000 0.312 58 V C -0.576 175.522 176.094 0.008 0.000 1.072 58 V CA -1.238 61.066 62.300 0.006 0.000 0.937 58 V CB 1.738 33.560 31.823 -0.002 0.000 1.013 58 V HN 0.749 nan 8.190 nan 0.000 0.430 59 Q N 1.969 121.780 119.800 0.018 0.000 2.293 59 Q HA 0.770 5.110 4.340 0.000 0.000 0.261 59 Q C -1.815 174.208 176.000 0.038 0.000 0.960 59 Q CA -0.600 55.218 55.803 0.026 0.000 0.882 59 Q CB 2.140 30.898 28.738 0.032 0.000 1.275 59 Q HN 0.857 nan 8.270 nan 0.000 0.445 60 V N 5.335 125.274 119.914 0.042 0.000 2.623 60 V HA 0.370 4.490 4.120 0.000 0.000 0.304 60 V C -1.782 174.360 176.094 0.079 0.000 1.054 60 V CA -0.586 61.743 62.300 0.047 0.000 0.882 60 V CB 1.739 33.565 31.823 0.005 0.000 1.002 60 V HN 0.840 nan 8.190 nan 0.000 0.424 61 Y N 5.362 125.658 120.300 -0.008 0.000 2.330 61 Y HA 0.684 5.234 4.550 0.000 0.000 0.336 61 Y C -0.153 175.743 175.900 -0.007 0.000 1.036 61 Y CA -0.083 58.013 58.100 -0.006 0.000 1.125 61 Y CB 1.482 39.942 38.460 -0.000 0.000 1.194 61 Y HN 0.638 nan 8.280 nan 0.000 0.469 62 Q N 4.681 124.059 119.800 -0.703 0.000 2.269 62 Q HA 0.540 4.880 4.340 0.000 0.000 0.263 62 Q C -1.192 174.421 176.000 -0.645 0.000 0.983 62 Q CA -0.586 54.911 55.803 -0.510 0.000 0.777 62 Q CB 1.600 30.198 28.738 -0.233 0.000 1.273 62 Q HN 1.012 nan 8.270 nan 0.000 0.440 63 G N 2.012 110.541 108.800 -0.452 0.000 3.016 63 G HA2 0.537 4.497 3.960 0.000 0.000 0.270 63 G HA3 0.537 4.497 3.960 0.000 0.000 0.270 63 G C -2.105 172.703 174.900 -0.154 0.000 1.352 63 G CA -1.073 43.878 45.100 -0.249 0.000 1.060 63 G HN 0.535 nan 8.290 nan 0.000 0.538 64 P HA 0.010 nan 4.420 nan 0.000 0.233 64 P C 0.262 177.340 177.300 -0.369 0.000 1.167 64 P CA 1.081 63.985 63.100 -0.327 0.000 0.770 64 P CB 0.094 31.517 31.700 -0.462 0.000 0.837 65 H N -0.576 118.507 119.070 0.022 0.000 2.672 65 H HA 0.202 4.758 4.556 0.000 0.000 0.277 65 H C -0.236 175.111 175.328 0.031 0.000 1.074 65 H CA -0.446 55.619 56.048 0.028 0.000 1.173 65 H CB -0.070 29.716 29.762 0.041 0.000 1.558 65 H HN 0.269 nan 8.280 nan 0.000 0.539 66 N N -0.372 118.383 118.700 0.092 0.000 2.533 66 N HA 0.071 4.811 4.740 0.000 0.000 0.289 66 N C -0.565 174.952 175.510 0.013 0.000 1.103 66 N CA -0.465 52.624 53.050 0.065 0.000 0.877 66 N CB 1.680 40.223 38.487 0.094 0.000 1.419 66 N HN -0.115 nan 8.380 nan 0.000 0.517 67 D N 1.112 121.516 120.400 0.007 0.000 2.178 67 D HA -0.001 4.639 4.640 0.000 0.000 0.202 67 D C 0.051 176.341 176.300 -0.018 0.000 0.974 67 D CA 0.892 54.884 54.000 -0.014 0.000 0.841 67 D CB 0.402 41.196 40.800 -0.010 0.000 0.953 67 D HN 0.445 nan 8.370 nan 0.000 0.478 68 L N 1.185 122.405 121.223 -0.005 0.000 2.305 68 L HA 0.287 4.627 4.340 0.000 0.000 0.281 68 L C 0.395 177.263 176.870 -0.004 0.000 1.085 68 L CA -0.688 54.147 54.840 -0.008 0.000 0.813 68 L CB 1.483 43.541 42.059 -0.001 0.000 1.157 68 L HN -0.108 nan 8.230 nan 0.000 0.436 69 A N 3.169 125.978 122.820 -0.018 0.000 2.462 69 A HA 0.253 4.574 4.320 0.000 0.000 0.243 69 A C 0.169 177.765 177.584 0.021 0.000 1.076 69 A CA 0.036 52.064 52.037 -0.014 0.000 0.773 69 A CB 0.525 19.504 19.000 -0.034 0.000 1.010 69 A HN 0.609 nan 8.150 nan 0.000 0.493 70 S N 1.223 116.961 115.700 0.064 0.000 2.449 70 S HA 0.455 4.925 4.470 0.000 0.000 0.310 70 S C -0.401 174.242 174.600 0.071 0.000 1.096 70 S CA -0.583 57.663 58.200 0.077 0.000 1.095 70 S CB 0.618 63.889 63.200 0.118 0.000 1.007 70 S HN 0.649 nan 8.310 nan 0.000 0.474 71 V N 7.185 127.124 119.914 0.041 0.000 2.439 71 V HA 0.216 4.336 4.120 0.000 0.000 0.271 71 V C 0.913 177.027 176.094 0.034 0.000 1.040 71 V CA 0.073 62.392 62.300 0.032 0.000 1.002 71 V CB 0.915 32.748 31.823 0.017 0.000 1.000 71 V HN 0.804 nan 8.190 nan 0.000 0.477 72 K N 3.211 123.634 120.400 0.039 0.000 2.287 72 K HA 0.174 4.494 4.320 0.000 0.000 0.199 72 K C 0.616 177.228 176.600 0.021 0.000 1.061 72 K CA 0.691 56.995 56.287 0.029 0.000 0.976 72 K CB 0.368 32.890 32.500 0.037 0.000 0.898 72 K HN 0.892 nan 8.250 nan 0.000 0.492 73 Q N -0.782 119.033 119.800 0.024 0.000 2.416 73 Q HA 0.738 5.078 4.340 0.000 0.000 0.281 73 Q C -1.614 174.401 176.000 0.024 0.000 1.067 73 Q CA -1.120 54.696 55.803 0.022 0.000 0.809 73 Q CB 2.509 31.259 28.738 0.021 0.000 1.418 73 Q HN -0.076 nan 8.270 nan 0.000 0.411 74 A N 1.278 124.115 122.820 0.027 0.000 2.456 74 A HA 0.615 4.935 4.320 0.000 0.000 0.288 74 A C -1.744 175.866 177.584 0.043 0.000 1.042 74 A CA -0.609 51.448 52.037 0.033 0.000 0.738 74 A CB 2.162 21.180 19.000 0.030 0.000 1.266 74 A HN 0.533 nan 8.150 nan 0.000 0.407 75 V N 3.836 123.780 119.914 0.051 0.000 2.540 75 V HA 0.620 4.740 4.120 0.000 0.000 0.302 75 V C -0.812 175.330 176.094 0.081 0.000 1.035 75 V CA -0.820 61.516 62.300 0.060 0.000 0.873 75 V CB 1.595 33.450 31.823 0.053 0.000 0.992 75 V HN 1.111 nan 8.190 nan 0.000 0.428 76 L N 5.639 126.914 121.223 0.088 0.000 2.456 76 L HA 0.377 4.717 4.340 0.000 0.000 0.277 76 L C 0.915 177.841 176.870 0.094 0.000 1.124 76 L CA 0.967 55.867 54.840 0.100 0.000 0.880 76 L CB 0.556 42.665 42.059 0.083 0.000 1.192 76 L HN 0.811 nan 8.230 nan 0.000 0.463 77 E N 3.616 123.905 120.200 0.147 0.000 2.400 77 E HA 0.327 4.677 4.350 0.000 0.000 0.195 77 E C 0.361 177.025 176.600 0.107 0.000 1.012 77 E CA 0.377 56.873 56.400 0.160 0.000 0.875 77 E CB 0.468 30.348 29.700 0.299 0.000 0.859 77 E HN 0.856 nan 8.360 nan 0.000 0.498 78 G N 0.210 109.068 108.800 0.097 0.000 2.498 78 G HA2 0.541 4.502 3.960 0.000 0.000 0.301 78 G HA3 0.541 4.502 3.960 0.000 0.000 0.301 78 G C -1.809 173.082 174.900 -0.015 0.000 1.577 78 G CA -0.161 44.962 45.100 0.038 0.000 0.868 78 G HN 0.136 nan 8.290 nan 0.000 0.599 79 A N 0.628 123.407 122.820 -0.069 0.000 2.556 79 A HA 0.874 5.195 4.320 0.000 0.000 0.294 79 A C -1.146 176.437 177.584 -0.001 0.000 1.091 79 A CA -0.696 51.266 52.037 -0.125 0.000 0.704 79 A CB 1.503 20.260 19.000 -0.405 0.000 1.300 79 A HN 1.052 nan 8.150 nan 0.000 0.406 80 L N 2.288 123.540 121.223 0.048 0.000 2.387 80 L HA 0.360 4.700 4.340 0.000 0.000 0.259 80 L C -1.560 175.347 176.870 0.062 0.000 1.050 80 L CA -1.547 53.310 54.840 0.029 0.000 0.922 80 L CB 1.723 43.761 42.059 -0.035 0.000 1.280 80 L HN 0.596 nan 8.230 nan 0.000 0.449 81 P HA -0.170 nan 4.420 nan 0.000 0.222 81 P C 1.514 178.861 177.300 0.079 0.000 1.147 81 P CA 1.060 64.213 63.100 0.089 0.000 0.790 81 P CB 0.129 31.871 31.700 0.070 0.000 0.780 82 T N -1.165 113.412 114.554 0.038 0.000 3.007 82 T HA -0.057 4.293 4.350 0.000 0.000 0.270 82 T C 1.627 176.350 174.700 0.038 0.000 1.107 82 T CA 0.559 62.670 62.100 0.019 0.000 1.118 82 T CB -0.997 67.848 68.868 -0.039 0.000 0.889 82 T HN 0.041 nan 8.240 nan 0.000 0.506 83 L N 0.408 121.672 121.223 0.070 0.000 2.610 83 L HA 0.269 4.609 4.340 0.000 0.000 0.232 83 L C 2.905 179.941 176.870 0.277 0.000 1.149 83 L CA 0.418 55.344 54.840 0.143 0.000 0.872 83 L CB -0.587 41.552 42.059 0.134 0.000 0.992 83 L HN 0.338 nan 8.230 nan 0.000 0.447 84 A N -0.173 122.761 122.820 0.189 0.000 2.121 84 A HA -0.080 4.240 4.320 0.000 0.000 0.218 84 A C 0.919 178.549 177.584 0.077 0.000 1.154 84 A CA 0.422 52.539 52.037 0.133 0.000 0.679 84 A CB -0.293 18.760 19.000 0.088 0.000 0.795 84 A HN 0.419 nan 8.150 nan 0.000 0.458 85 E N 0.462 120.718 120.200 0.092 0.000 2.257 85 E HA 0.146 4.496 4.350 0.000 0.000 0.278 85 E C -1.776 174.878 176.600 0.089 0.000 1.049 85 E CA -1.945 54.495 56.400 0.067 0.000 0.876 85 E CB 0.540 30.278 29.700 0.064 0.000 1.035 85 E HN 0.146 nan 8.360 nan 0.000 0.419 86 P HA -0.277 nan 4.420 nan 0.000 0.218 86 P C 1.121 178.472 177.300 0.086 0.000 1.152 86 P CA 1.392 64.509 63.100 0.028 0.000 0.857 86 P CB 0.283 31.974 31.700 -0.015 0.000 0.787 87 E N -0.822 119.428 120.200 0.083 0.000 2.076 87 E HA -0.127 4.223 4.350 0.000 0.000 0.190 87 E C 2.108 178.819 176.600 0.186 0.000 0.979 87 E CA 0.600 57.059 56.400 0.099 0.000 0.807 87 E CB 0.004 29.784 29.700 0.133 0.000 0.761 87 E HN 0.150 nan 8.360 nan 0.000 0.454 88 R N -0.448 120.161 120.500 0.181 0.000 2.066 88 R HA -0.154 4.186 4.340 0.000 0.000 0.232 88 R C 2.373 178.763 176.300 0.149 0.000 1.131 88 R CA 1.432 57.634 56.100 0.170 0.000 0.955 88 R CB -0.607 29.746 30.300 0.089 0.000 0.851 88 R HN 0.282 nan 8.270 nan 0.000 0.432 89 Y N 1.674 122.002 120.300 0.047 0.000 2.165 89 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 89 Y C 2.373 178.328 175.900 0.091 0.000 1.155 89 Y CA 1.530 59.683 58.100 0.088 0.000 1.164 89 Y CB -0.233 38.300 38.460 0.123 0.000 0.978 89 Y HN 0.100 nan 8.280 nan 0.000 0.513 90 A N -0.089 122.863 122.820 0.220 0.000 1.883 90 A HA -0.214 4.106 4.320 0.000 0.000 0.217 90 A C 2.063 179.542 177.584 -0.174 0.000 1.186 90 A CA 1.926 53.958 52.037 -0.008 0.000 0.624 90 A CB -1.486 17.360 19.000 -0.257 0.000 0.822 90 A HN 0.569 nan 8.150 nan 0.000 0.444 91 F N -0.156 119.809 119.950 0.024 0.000 2.325 91 F HA 0.008 4.535 4.527 0.000 0.000 0.299 91 F C 2.692 178.456 175.800 -0.059 0.000 1.090 91 F CA 0.610 58.606 58.000 -0.006 0.000 1.392 91 F CB -0.086 38.917 39.000 0.006 0.000 1.053 91 F HN 0.280 nan 8.300 nan 0.000 0.521 92 A N -0.717 122.063 122.820 -0.066 0.000 1.872 92 A HA -0.228 4.093 4.320 0.000 0.000 0.214 92 A C 2.029 179.472 177.584 -0.236 0.000 1.187 92 A CA 1.631 53.404 52.037 -0.440 0.000 0.614 92 A CB -1.254 17.089 19.000 -1.095 0.000 0.826 92 A HN 0.503 nan 8.150 nan 0.000 0.442 93 H N -1.188 117.809 119.070 -0.122 0.000 2.387 93 H HA -0.145 4.411 4.556 0.000 0.000 0.299 93 H C 2.024 177.476 175.328 0.206 0.000 1.099 93 H CA 1.417 57.582 56.048 0.196 0.000 1.315 93 H CB 0.047 29.855 29.762 0.077 0.000 1.380 93 H HN 0.379 nan 8.280 nan 0.000 0.513 94 L N 0.315 121.637 121.223 0.166 0.000 2.027 94 L HA -0.189 4.151 4.340 0.000 0.000 0.206 94 L C 2.200 179.333 176.870 0.439 0.000 1.074 94 L CA 1.351 56.315 54.840 0.206 0.000 0.745 94 L CB -0.469 41.668 42.059 0.129 0.000 0.898 94 L HN 0.282 nan 8.230 nan 0.000 0.433 95 M N -0.496 119.335 119.600 0.384 0.000 2.108 95 M HA -0.161 4.319 4.480 0.000 0.000 0.261 95 M C 2.425 179.140 176.300 0.690 0.000 1.066 95 M CA 1.851 57.449 55.300 0.497 0.000 1.107 95 M CB -1.810 30.956 32.600 0.276 0.000 1.356 95 M HN 0.444 nan 8.290 nan 0.000 0.406 96 A N 0.036 123.230 122.820 0.624 0.000 1.858 96 A HA -0.150 4.170 4.320 0.000 0.000 0.216 96 A C 2.113 179.923 177.584 0.378 0.000 1.190 96 A CA 1.495 53.885 52.037 0.589 0.000 0.617 96 A CB -0.594 18.807 19.000 0.669 0.000 0.827 96 A HN 0.438 nan 8.150 nan 0.000 0.443 97 E N -1.055 119.377 120.200 0.387 0.000 2.110 97 E HA -0.176 4.174 4.350 0.000 0.000 0.193 97 E C 1.744 178.533 176.600 0.315 0.000 0.988 97 E CA 1.031 57.617 56.400 0.309 0.000 0.804 97 E CB -0.429 29.436 29.700 0.275 0.000 0.745 97 E HN 0.661 nan 8.360 nan 0.000 0.458 98 F N 1.560 121.662 119.950 0.252 0.000 2.102 98 F HA -0.147 4.381 4.527 0.000 0.000 0.298 98 F C 2.299 178.091 175.800 -0.013 0.000 1.105 98 F CA 1.410 59.380 58.000 -0.049 0.000 1.239 98 F CB -0.484 38.571 39.000 0.092 0.000 0.991 98 F HN -0.028 nan 8.300 nan 0.000 0.474 99 A N -0.346 122.569 122.820 0.158 0.000 1.908 99 A HA -0.253 4.067 4.320 0.000 0.000 0.218 99 A C 1.985 179.557 177.584 -0.020 0.000 1.181 99 A CA 2.086 54.182 52.037 0.099 0.000 0.627 99 A CB -1.245 17.748 19.000 -0.010 0.000 0.818 99 A HN 0.470 nan 8.150 nan 0.000 0.445 100 D N -0.391 119.979 120.400 -0.049 0.000 2.117 100 D HA -0.039 4.601 4.640 0.000 0.000 0.197 100 D C 2.073 178.320 176.300 -0.087 0.000 0.987 100 D CA 1.681 55.638 54.000 -0.072 0.000 0.829 100 D CB -0.200 40.586 40.800 -0.022 0.000 0.961 100 D HN 0.345 nan 8.370 nan 0.000 0.460 101 A N -0.162 122.578 122.820 -0.133 0.000 1.872 101 A HA 0.065 4.385 4.320 0.000 0.000 0.214 101 A C 1.216 178.630 177.584 -0.285 0.000 1.187 101 A CA 0.282 52.211 52.037 -0.180 0.000 0.614 101 A CB -0.654 18.232 19.000 -0.190 0.000 0.826 101 A HN 0.301 nan 8.150 nan 0.000 0.442 102 L N -1.254 119.672 121.223 -0.495 0.000 2.476 102 L HA 0.394 4.734 4.340 0.000 0.000 0.264 102 L C -0.489 176.183 176.870 -0.331 0.000 1.224 102 L CA 0.443 54.906 54.840 -0.630 0.000 0.821 102 L CB -0.628 40.776 42.059 -1.092 0.000 1.101 102 L HN 0.518 nan 8.230 nan 0.000 0.488 103 F N 1.757 121.632 119.950 -0.126 0.000 2.127 103 F HA -0.207 4.320 4.527 0.000 0.000 0.329 103 F C 0.500 176.259 175.800 -0.067 0.000 1.097 103 F CA 0.475 58.458 58.000 -0.028 0.000 1.135 103 F CB -0.716 38.353 39.000 0.114 0.000 1.669 103 F HN 0.533 nan 8.300 nan 0.000 0.758 104 Q N 3.865 123.724 119.800 0.098 0.000 2.735 104 Q HA 0.155 4.495 4.340 0.000 0.000 0.380 104 Q C 0.065 176.094 176.000 0.048 0.000 1.060 104 Q CA 0.288 56.114 55.803 0.038 0.000 1.025 104 Q CB 0.452 29.185 28.738 -0.007 0.000 1.350 104 Q HN 0.741 nan 8.270 nan 0.000 0.424 105 E N -1.907 118.343 120.200 0.082 0.000 7.553 105 E HA -0.217 4.133 4.350 0.000 0.000 0.426 105 E C 0.228 176.854 176.600 0.043 0.000 0.455 105 E CA 0.348 56.766 56.400 0.031 0.000 0.852 105 E CB -1.340 28.339 29.700 -0.034 0.000 0.955 105 E HN 0.451 nan 8.360 nan 0.000 0.262 106 G N 3.798 112.631 108.800 0.055 0.000 2.708 106 G HA2 -0.516 3.444 3.960 0.000 0.000 0.229 106 G HA3 -0.516 3.444 3.960 0.000 0.000 0.229 106 G C 0.796 175.741 174.900 0.075 0.000 1.236 106 G CA 0.787 45.917 45.100 0.049 0.000 0.749 106 G HN 0.862 nan 8.290 nan 0.000 0.515 107 E N 0.138 120.396 120.200 0.098 0.000 2.504 107 E HA -0.043 4.307 4.350 0.000 0.000 0.206 107 E C -0.070 176.643 176.600 0.188 0.000 1.109 107 E CA 0.312 56.798 56.400 0.144 0.000 0.906 107 E CB -0.246 29.559 29.700 0.175 0.000 0.843 107 E HN 0.475 nan 8.360 nan 0.000 0.584 108 F N 1.105 120.999 119.950 -0.094 0.000 2.359 108 F HA 0.191 4.718 4.527 0.000 0.000 0.369 108 F C 0.157 175.835 175.800 -0.203 0.000 1.084 108 F CA -0.841 56.968 58.000 -0.318 0.000 1.096 108 F CB 0.480 39.266 39.000 -0.356 0.000 1.335 108 F HN -0.131 nan 8.300 nan 0.000 0.457 109 S N 2.635 118.076 115.700 -0.433 0.000 2.633 109 S HA 0.177 4.647 4.470 0.000 0.000 0.257 109 S C 1.079 175.507 174.600 -0.287 0.000 1.265 109 S CA -0.271 57.772 58.200 -0.261 0.000 0.980 109 S CB 0.811 63.904 63.200 -0.177 0.000 1.017 109 S HN 0.652 nan 8.310 nan 0.000 0.577 110 E N 0.073 120.197 120.200 -0.127 0.000 2.106 110 E HA -0.119 4.231 4.350 0.000 0.000 0.192 110 E C 2.155 178.739 176.600 -0.027 0.000 0.984 110 E CA 1.288 57.664 56.400 -0.039 0.000 0.806 110 E CB -0.260 29.434 29.700 -0.010 0.000 0.750 110 E HN 0.750 nan 8.360 nan 0.000 0.458 111 Q N -0.117 119.630 119.800 -0.089 0.000 2.123 111 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 111 Q C 2.028 177.943 176.000 -0.142 0.000 0.966 111 Q CA 1.193 56.951 55.803 -0.076 0.000 0.845 111 Q CB -0.075 28.627 28.738 -0.060 0.000 0.907 111 Q HN 0.308 nan 8.270 nan 0.000 0.439 112 A N 0.218 122.834 122.820 -0.341 0.000 1.898 112 A HA -0.174 4.146 4.320 0.000 0.000 0.216 112 A C 1.789 179.076 177.584 -0.495 0.000 1.181 112 A CA 1.065 52.769 52.037 -0.555 0.000 0.620 112 A CB -0.870 17.379 19.000 -1.252 0.000 0.819 112 A HN 0.595 nan 8.150 nan 0.000 0.442 113 F N 1.321 120.895 119.950 -0.627 0.000 2.126 113 F HA -0.193 4.334 4.527 0.000 0.000 0.299 113 F C 1.747 177.625 175.800 0.131 0.000 1.096 113 F CA 2.121 60.091 58.000 -0.050 0.000 1.255 113 F CB -0.173 38.876 39.000 0.082 0.000 0.997 113 F HN 0.232 nan 8.300 nan 0.000 0.479 114 D N 0.257 120.660 120.400 0.005 0.000 2.117 114 D HA -0.157 4.483 4.640 0.000 0.000 0.198 114 D C 2.530 178.784 176.300 -0.076 0.000 0.982 114 D CA 0.796 54.770 54.000 -0.043 0.000 0.828 114 D CB -0.480 40.344 40.800 0.040 0.000 0.967 114 D HN 0.232 nan 8.370 nan 0.000 0.464 115 L N 0.203 121.407 121.223 -0.032 0.000 2.017 115 L HA -0.168 4.172 4.340 0.000 0.000 0.208 115 L C 2.276 179.178 176.870 0.053 0.000 1.073 115 L CA 1.332 56.179 54.840 0.011 0.000 0.745 115 L CB -0.911 41.176 42.059 0.048 0.000 0.894 115 L HN 0.002 nan 8.230 nan 0.000 0.432 116 F N 0.807 120.735 119.950 -0.036 0.000 2.095 116 F HA -0.232 4.295 4.527 0.000 0.000 0.298 116 F C 2.421 178.186 175.800 -0.059 0.000 1.104 116 F CA 1.780 59.796 58.000 0.027 0.000 1.232 116 F CB -0.419 38.658 39.000 0.129 0.000 0.987 116 F HN 0.112 nan 8.300 nan 0.000 0.475 117 A N 0.428 123.094 122.820 -0.256 0.000 1.902 117 A HA -0.082 4.239 4.320 0.000 0.000 0.217 117 A C 2.419 179.873 177.584 -0.217 0.000 1.181 117 A CA 1.916 53.764 52.037 -0.315 0.000 0.623 117 A CB -1.623 17.156 19.000 -0.367 0.000 0.818 117 A HN 0.543 nan 8.150 nan 0.000 0.443 118 A N 0.279 123.014 122.820 -0.140 0.000 1.933 118 A HA -0.110 4.210 4.320 0.000 0.000 0.218 118 A C 2.531 180.089 177.584 -0.044 0.000 1.175 118 A CA 2.407 54.410 52.037 -0.057 0.000 0.628 118 A CB -0.983 17.997 19.000 -0.034 0.000 0.814 118 A HN 1.037 nan 8.150 nan 0.000 0.444 119 S N 0.122 115.758 115.700 -0.108 0.000 2.368 119 S HA -0.112 4.358 4.470 0.000 0.000 0.225 119 S C 1.929 176.419 174.600 -0.184 0.000 1.030 119 S CA 1.454 59.598 58.200 -0.094 0.000 0.999 119 S CB -0.768 62.378 63.200 -0.089 0.000 0.844 119 S HN 0.458 nan 8.310 nan 0.000 0.459 120 L N 0.799 121.812 121.223 -0.350 0.000 2.083 120 L HA -0.054 4.286 4.340 0.000 0.000 0.209 120 L C 3.207 179.964 176.870 -0.189 0.000 1.083 120 L CA 1.402 56.045 54.840 -0.327 0.000 0.752 120 L CB -0.531 41.292 42.059 -0.393 0.000 0.899 120 L HN 0.356 nan 8.230 nan 0.000 0.433 121 R N -0.167 120.274 120.500 -0.097 0.000 2.075 121 R HA -0.095 4.246 4.340 0.000 0.000 0.232 121 R C 2.381 178.729 176.300 0.080 0.000 1.126 121 R CA 1.281 57.405 56.100 0.039 0.000 0.963 121 R CB -0.640 29.740 30.300 0.133 0.000 0.858 121 R HN 0.411 nan 8.270 nan 0.000 0.435 122 G N 0.607 109.444 108.800 0.061 0.000 2.421 122 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 122 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 122 G C 1.487 176.346 174.900 -0.070 0.000 1.171 122 G CA 0.662 45.783 45.100 0.036 0.000 0.775 122 G HN 0.118 nan 8.290 nan 0.000 0.543 123 V N 1.522 121.376 119.914 -0.100 0.000 2.332 123 V HA -0.181 3.939 4.120 0.000 0.000 0.248 123 V C 3.291 179.320 176.094 -0.109 0.000 1.055 123 V CA 2.172 64.409 62.300 -0.105 0.000 1.038 123 V CB -0.753 31.012 31.823 -0.097 0.000 0.651 123 V HN 0.491 nan 8.190 nan 0.000 0.450 124 A N -1.618 121.086 122.820 -0.193 0.000 1.929 124 A HA -0.155 4.165 4.320 0.000 0.000 0.216 124 A C 2.014 179.424 177.584 -0.289 0.000 1.176 124 A CA 1.431 53.288 52.037 -0.301 0.000 0.628 124 A CB -0.437 18.242 19.000 -0.534 0.000 0.816 124 A HN 0.678 nan 8.150 nan 0.000 0.444 125 H N -1.565 117.494 119.070 -0.017 0.000 2.740 125 H HA 0.260 4.816 4.556 0.000 0.000 0.265 125 H C 0.302 175.617 175.328 -0.023 0.000 0.978 125 H CA 0.153 56.195 56.048 -0.011 0.000 1.198 125 H CB 0.339 30.099 29.762 -0.004 0.000 1.467 125 H HN 0.547 nan 8.280 nan 0.000 0.511 126 Q N 0.471 120.300 119.800 0.048 0.000 2.248 126 Q HA 0.202 4.542 4.340 0.000 0.000 0.263 126 Q C -1.587 174.396 176.000 -0.029 0.000 1.007 126 Q CA -1.958 53.839 55.803 -0.010 0.000 0.877 126 Q CB 2.118 30.801 28.738 -0.092 0.000 1.315 126 Q HN -0.024 nan 8.270 nan 0.000 0.454 127 P HA -0.132 nan 4.420 nan 0.000 0.218 127 P C -0.395 176.884 177.300 -0.034 0.000 1.148 127 P CA 1.326 64.412 63.100 -0.023 0.000 0.822 127 P CB 0.320 32.004 31.700 -0.027 0.000 0.784 128 D N -1.522 118.841 120.400 -0.063 0.000 2.434 128 D HA 0.122 4.762 4.640 0.000 0.000 0.275 128 D C -1.688 174.536 176.300 -0.126 0.000 1.172 128 D CA -2.103 51.858 54.000 -0.064 0.000 0.916 128 D CB 0.942 41.721 40.800 -0.035 0.000 1.041 128 D HN 0.043 nan 8.370 nan 0.000 0.501 129 P HA -0.141 nan 4.420 nan 0.000 0.219 129 P C 1.115 178.048 177.300 -0.612 0.000 1.150 129 P CA 0.845 63.789 63.100 -0.261 0.000 0.814 129 P CB 0.507 32.158 31.700 -0.081 0.000 0.787 130 E N -0.586 119.176 120.200 -0.730 0.000 2.152 130 E HA -0.176 4.174 4.350 0.000 0.000 0.192 130 E C 2.131 178.574 176.600 -0.262 0.000 0.983 130 E CA 0.716 56.562 56.400 -0.925 0.000 0.818 130 E CB -1.220 28.249 29.700 -0.385 0.000 0.758 130 E HN 0.314 nan 8.360 nan 0.000 0.467 131 W N 0.973 122.068 121.300 -0.342 0.000 2.381 131 W HA -0.138 4.523 4.660 0.000 0.000 0.301 131 W C 1.565 177.930 176.519 -0.258 0.000 1.205 131 W CA 1.334 58.505 57.345 -0.289 0.000 1.285 131 W CB 0.114 29.410 29.460 -0.272 0.000 1.133 131 W HN 0.033 nan 8.180 nan 0.000 0.521 132 V N 1.699 121.360 119.914 -0.420 0.000 2.343 132 V HA -0.313 3.807 4.120 0.000 0.000 0.247 132 V C 2.674 178.631 176.094 -0.228 0.000 1.051 132 V CA 2.157 64.213 62.300 -0.406 0.000 1.036 132 V CB -1.635 29.971 31.823 -0.362 0.000 0.654 132 V HN 0.278 nan 8.190 nan 0.000 0.451 133 A N -0.221 122.466 122.820 -0.221 0.000 1.883 133 A HA -0.203 4.117 4.320 0.000 0.000 0.217 133 A C 2.257 179.803 177.584 -0.064 0.000 1.186 133 A CA 2.064 54.085 52.037 -0.027 0.000 0.624 133 A CB -0.590 18.502 19.000 0.153 0.000 0.822 133 A HN 0.482 nan 8.150 nan 0.000 0.444 134 L N -0.729 120.332 121.223 -0.271 0.000 1.994 134 L HA -0.171 4.169 4.340 0.000 0.000 0.208 134 L C 2.618 179.368 176.870 -0.201 0.000 1.071 134 L CA 1.307 55.892 54.840 -0.424 0.000 0.745 134 L CB -0.549 41.074 42.059 -0.727 0.000 0.892 134 L HN 0.268 nan 8.230 nan 0.000 0.431 135 V N -0.391 119.265 119.914 -0.430 0.000 2.252 135 V HA -0.348 3.773 4.120 0.000 0.000 0.249 135 V C 2.556 178.660 176.094 0.018 0.000 1.056 135 V CA 1.767 63.963 62.300 -0.174 0.000 1.022 135 V CB -0.437 31.256 31.823 -0.217 0.000 0.641 135 V HN 0.397 nan 8.190 nan 0.000 0.445 136 M N -0.444 119.167 119.600 0.018 0.000 2.229 136 M HA -0.086 4.394 4.480 0.000 0.000 0.264 136 M C 2.348 178.716 176.300 0.112 0.000 1.063 136 M CA 1.441 56.790 55.300 0.081 0.000 1.114 136 M CB -1.439 31.220 32.600 0.098 0.000 1.387 136 M HN 0.375 nan 8.290 nan 0.000 0.420 137 S N -0.332 115.375 115.700 0.012 0.000 2.368 137 S HA -0.111 4.359 4.470 0.000 0.000 0.224 137 S C 1.861 176.432 174.600 -0.047 0.000 1.029 137 S CA 1.038 59.142 58.200 -0.159 0.000 0.988 137 S CB -0.438 62.446 63.200 -0.526 0.000 0.838 137 S HN 0.419 nan 8.310 nan 0.000 0.462 138 Y N 1.373 121.655 120.300 -0.029 0.000 2.314 138 Y HA -0.001 4.549 4.550 0.000 0.000 0.293 138 Y C 2.417 178.295 175.900 -0.037 0.000 1.129 138 Y CA 0.993 59.052 58.100 -0.068 0.000 1.201 138 Y CB -0.076 38.260 38.460 -0.206 0.000 0.999 138 Y HN 0.053 nan 8.280 nan 0.000 0.541 139 K N -0.226 120.250 120.400 0.126 0.000 2.103 139 K HA -0.080 4.240 4.320 0.000 0.000 0.204 139 K C 1.749 178.428 176.600 0.132 0.000 1.052 139 K CA 0.692 57.030 56.287 0.086 0.000 0.945 139 K CB -0.368 32.161 32.500 0.048 0.000 0.722 139 K HN 0.085 nan 8.250 nan 0.000 0.443 140 L N 0.488 121.839 121.223 0.214 0.000 2.046 140 L HA -0.118 4.222 4.340 0.000 0.000 0.208 140 L C 1.886 178.842 176.870 0.145 0.000 1.077 140 L CA 1.318 56.340 54.840 0.302 0.000 0.747 140 L CB -1.026 41.336 42.059 0.504 0.000 0.896 140 L HN 0.194 nan 8.230 nan 0.000 0.432 141 L N -0.176 121.115 121.223 0.114 0.000 2.013 141 L HA -0.175 4.165 4.340 0.000 0.000 0.212 141 L C 2.543 179.418 176.870 0.007 0.000 1.073 141 L CA 2.105 56.952 54.840 0.011 0.000 0.753 141 L CB -1.872 40.193 42.059 0.010 0.000 0.890 141 L HN 0.336 nan 8.230 nan 0.000 0.432 142 G N -0.947 107.875 108.800 0.037 0.000 2.459 142 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 142 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 142 G C 1.646 176.578 174.900 0.053 0.000 1.183 142 G CA 0.846 45.966 45.100 0.034 0.000 0.776 142 G HN 0.396 nan 8.290 nan 0.000 0.552 143 L N 0.662 121.946 121.223 0.101 0.000 2.275 143 L HA 0.049 4.389 4.340 0.000 0.000 0.215 143 L C 3.154 180.160 176.870 0.226 0.000 1.119 143 L CA 0.651 55.582 54.840 0.152 0.000 0.790 143 L CB -0.252 41.921 42.059 0.190 0.000 0.919 143 L HN 0.335 nan 8.230 nan 0.000 0.443 144 A N -0.183 122.697 122.820 0.102 0.000 2.167 144 A HA 0.203 4.523 4.320 0.000 0.000 0.214 144 A C 1.760 179.326 177.584 -0.031 0.000 1.151 144 A CA 0.765 52.752 52.037 -0.083 0.000 0.735 144 A CB -0.444 18.162 19.000 -0.657 0.000 0.802 144 A HN 0.489 nan 8.150 nan 0.000 0.467 145 G N -1.296 107.508 108.800 0.006 0.000 2.221 145 G HA2 -0.173 3.787 3.960 0.000 0.000 0.265 145 G HA3 -0.173 3.787 3.960 0.000 0.000 0.265 145 G C 0.102 175.004 174.900 0.004 0.000 1.041 145 G CA 0.267 45.374 45.100 0.012 0.000 0.807 145 G HN 0.966 nan 8.290 nan 0.000 0.502 146 V N 0.874 120.792 119.914 0.006 0.000 2.294 146 V HA 0.428 4.548 4.120 0.000 0.000 0.258 146 V C 0.636 176.866 176.094 0.226 0.000 1.080 146 V CA -0.610 61.736 62.300 0.077 0.000 1.128 146 V CB 0.503 32.324 31.823 -0.003 0.000 1.323 146 V HN 0.374 nan 8.190 nan 0.000 0.498 147 I N 4.191 124.859 120.570 0.164 0.000 2.325 147 I HA 0.354 4.525 4.170 0.000 0.000 0.291 147 I C -1.992 174.204 176.117 0.132 0.000 1.019 147 I CA -1.798 59.557 61.300 0.090 0.000 1.302 147 I CB 1.563 39.584 38.000 0.035 0.000 1.401 147 I HN 0.293 nan 8.210 nan 0.000 0.485 148 P HA 0.053 nan 4.420 nan 0.000 0.268 148 P C -1.123 176.158 177.300 -0.030 0.000 1.205 148 P CA -0.257 62.755 63.100 -0.148 0.000 0.771 148 P CB 0.353 31.724 31.700 -0.548 0.000 0.858 149 Q N 1.083 120.910 119.800 0.045 0.000 2.441 149 Q HA 0.156 4.496 4.340 0.000 0.000 0.234 149 Q C 0.550 176.548 176.000 -0.004 0.000 1.078 149 Q CA -0.061 55.751 55.803 0.016 0.000 0.907 149 Q CB 0.226 28.989 28.738 0.041 0.000 1.269 149 Q HN 0.509 nan 8.270 nan 0.000 0.502 150 T N -2.813 111.709 114.554 -0.053 0.000 3.086 150 T HA 0.185 4.535 4.350 0.000 0.000 0.250 150 T C 1.440 176.104 174.700 -0.060 0.000 1.074 150 T CA 0.319 62.380 62.100 -0.065 0.000 0.988 150 T CB 0.413 69.197 68.868 -0.141 0.000 0.988 150 T HN 0.409 nan 8.240 nan 0.000 0.530 151 A N 1.182 123.972 122.820 -0.051 0.000 2.178 151 A HA 0.396 4.716 4.320 0.000 0.000 0.211 151 A C 1.067 178.647 177.584 -0.007 0.000 1.157 151 A CA -0.062 51.954 52.037 -0.036 0.000 0.780 151 A CB 0.018 18.998 19.000 -0.034 0.000 0.828 151 A HN 0.436 nan 8.150 nan 0.000 0.476 152 R N -2.118 118.384 120.500 0.003 0.000 2.740 152 R HA 0.375 4.715 4.340 0.000 0.000 0.273 152 R C -1.129 175.187 176.300 0.027 0.000 0.998 152 R CA -0.637 55.472 56.100 0.015 0.000 0.900 152 R CB 1.598 31.906 30.300 0.014 0.000 1.223 152 R HN 0.274 nan 8.270 nan 0.000 0.466 153 C N 1.796 121.112 119.300 0.028 0.000 2.653 153 C HA 0.275 4.736 4.460 0.000 0.000 0.421 153 C C 1.904 176.916 174.990 0.037 0.000 1.334 153 C CA 0.195 59.233 59.018 0.033 0.000 1.885 153 C CB -0.149 27.604 27.740 0.020 0.000 2.645 153 C HN 0.952 nan 8.230 nan 0.000 0.601 154 A N 4.819 127.669 122.820 0.050 0.000 2.015 154 A HA -0.085 4.235 4.320 0.000 0.000 0.219 154 A C 2.408 180.015 177.584 0.039 0.000 1.163 154 A CA 1.702 53.773 52.037 0.056 0.000 0.646 154 A CB -0.347 18.700 19.000 0.079 0.000 0.806 154 A HN 0.980 nan 8.150 nan 0.000 0.448 155 R N -0.869 119.648 120.500 0.028 0.000 2.072 155 R HA -0.027 4.313 4.340 0.000 0.000 0.214 155 R C 2.225 178.532 176.300 0.012 0.000 1.168 155 R CA 1.457 57.568 56.100 0.018 0.000 1.020 155 R CB -0.321 29.985 30.300 0.011 0.000 0.914 155 R HN 0.662 nan 8.270 nan 0.000 0.449 156 C N -1.617 117.688 119.300 0.008 0.000 2.674 156 C HA 0.525 4.985 4.460 0.000 0.000 0.276 156 C C 1.471 176.466 174.990 0.007 0.000 1.300 156 C CA 0.222 59.242 59.018 0.004 0.000 1.732 156 C CB 0.235 27.973 27.740 -0.002 0.000 2.076 156 C HN 0.737 nan 8.230 nan 0.000 0.548 157 G N 0.850 109.657 108.800 0.012 0.000 2.157 157 G HA2 0.123 4.083 3.960 0.000 0.000 0.239 157 G HA3 0.123 4.083 3.960 0.000 0.000 0.239 157 G C 0.223 175.130 174.900 0.011 0.000 0.982 157 G CA 0.246 45.354 45.100 0.013 0.000 0.650 157 G HN 1.565 nan 8.290 nan 0.000 0.527 158 A N 1.006 123.832 122.820 0.010 0.000 2.492 158 A HA 0.625 4.945 4.320 0.000 0.000 0.254 158 A C -1.299 176.294 177.584 0.015 0.000 1.091 158 A CA -0.533 51.509 52.037 0.009 0.000 0.768 158 A CB 0.140 19.143 19.000 0.005 0.000 1.028 158 A HN 0.193 nan 8.150 nan 0.000 0.498 159 P HA 0.131 nan 4.420 nan 0.000 0.267 159 P C -0.585 176.728 177.300 0.022 0.000 1.200 159 P CA 0.531 63.641 63.100 0.015 0.000 0.772 159 P CB 0.240 31.948 31.700 0.013 0.000 0.855 160 D N -0.892 119.521 120.400 0.021 0.000 2.716 160 D HA -0.110 4.530 4.640 0.000 0.000 0.239 160 D C -2.028 174.304 176.300 0.053 0.000 1.125 160 D CA 0.352 54.369 54.000 0.030 0.000 0.681 160 D CB -1.886 38.934 40.800 0.032 0.000 1.070 160 D HN 0.343 nan 8.370 nan 0.000 0.432 161 P HA 0.049 nan 4.420 nan 0.000 0.268 161 P C 0.314 177.697 177.300 0.139 0.000 1.205 161 P CA 0.397 63.556 63.100 0.099 0.000 0.771 161 P CB 0.771 32.522 31.700 0.084 0.000 0.858 162 E N 0.418 120.752 120.200 0.223 0.000 2.630 162 E HA 0.109 4.460 4.350 0.000 0.000 0.218 162 E C 0.145 176.782 176.600 0.061 0.000 0.977 162 E CA -0.163 56.334 56.400 0.160 0.000 1.038 162 E CB 0.309 30.064 29.700 0.091 0.000 1.051 162 E HN 0.618 nan 8.360 nan 0.000 0.487 163 H N 0.595 119.671 119.070 0.010 0.000 2.731 163 H HA 0.314 4.870 4.556 0.000 0.000 0.368 163 H C -2.438 172.768 175.328 -0.204 0.000 1.168 163 H CA -2.355 53.610 56.048 -0.138 0.000 1.181 163 H CB 1.821 31.527 29.762 -0.093 0.000 1.743 163 H HN -0.130 nan 8.280 nan 0.000 0.547 164 P HA -0.099 nan 4.420 nan 0.000 0.269 164 P C -0.218 177.099 177.300 0.029 0.000 1.211 164 P CA 0.462 63.400 63.100 -0.270 0.000 0.781 164 P CB 0.551 32.052 31.700 -0.332 0.000 0.877 165 D N 1.353 121.827 120.400 0.123 0.000 2.405 165 D HA 0.254 4.894 4.640 0.000 0.000 0.264 165 D C -1.980 174.398 176.300 0.129 0.000 1.240 165 D CA -2.164 51.910 54.000 0.122 0.000 0.893 165 D CB 0.261 41.153 40.800 0.152 0.000 1.198 165 D HN -0.015 nan 8.370 nan 0.000 0.514 166 P HA -0.084 nan 4.420 nan 0.000 0.218 166 P C 1.202 178.559 177.300 0.095 0.000 1.146 166 P CA 0.947 64.104 63.100 0.094 0.000 0.813 166 P CB 0.388 32.127 31.700 0.064 0.000 0.778 167 L N -2.681 118.593 121.223 0.086 0.000 2.286 167 L HA 0.206 4.546 4.340 0.000 0.000 0.203 167 L C 2.372 179.295 176.870 0.087 0.000 1.068 167 L CA 1.382 56.266 54.840 0.073 0.000 0.811 167 L CB -1.040 41.051 42.059 0.053 0.000 0.989 167 L HN -0.017 nan 8.230 nan 0.000 0.467 168 G N -1.572 107.294 108.800 0.110 0.000 2.921 168 G HA2 0.279 4.239 3.960 0.000 0.000 0.213 168 G HA3 0.279 4.239 3.960 0.000 0.000 0.213 168 G C 1.221 176.258 174.900 0.228 0.000 1.143 168 G CA 0.543 45.720 45.100 0.129 0.000 0.764 168 G HN 0.446 nan 8.290 nan 0.000 0.542 169 G N -0.357 108.589 108.800 0.243 0.000 2.155 169 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 169 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 169 G C 0.650 175.740 174.900 0.317 0.000 0.983 169 G CA 0.968 46.256 45.100 0.313 0.000 0.676 169 G HN 0.578 nan 8.290 nan 0.000 0.528 170 Q N -1.152 118.811 119.800 0.272 0.000 3.076 170 Q HA 0.783 5.124 4.340 0.000 0.000 0.212 170 Q C 0.452 176.565 176.000 0.189 0.000 1.168 170 Q CA -0.359 55.567 55.803 0.205 0.000 0.333 170 Q CB 0.661 29.522 28.738 0.204 0.000 5.777 170 Q HN 0.374 nan 8.270 nan 0.000 0.315 171 L N 1.167 122.480 121.223 0.150 0.000 2.436 171 L HA 0.498 4.838 4.340 0.000 0.000 0.268 171 L C -1.270 175.669 176.870 0.115 0.000 0.974 171 L CA -0.432 54.503 54.840 0.158 0.000 0.826 171 L CB 1.949 44.088 42.059 0.132 0.000 1.291 171 L HN 0.303 nan 8.230 nan 0.000 0.406 172 L N 1.988 123.277 121.223 0.111 0.000 2.334 172 L HA 0.572 4.912 4.340 0.000 0.000 0.273 172 L C 0.248 177.140 176.870 0.037 0.000 1.013 172 L CA -0.784 54.089 54.840 0.055 0.000 0.816 172 L CB 2.058 44.131 42.059 0.023 0.000 1.278 172 L HN 0.748 nan 8.230 nan 0.000 0.431 173 C N -0.299 118.988 119.300 -0.022 0.000 2.563 173 C HA 0.247 4.707 4.460 0.000 0.000 0.358 173 C C 2.043 176.850 174.990 -0.305 0.000 1.336 173 C CA -0.034 58.945 59.018 -0.065 0.000 2.454 173 C CB 0.856 28.575 27.740 -0.035 0.000 2.448 173 C HN 0.994 nan 8.230 nan 0.000 0.670 174 S N 0.880 116.351 115.700 -0.382 0.000 2.400 174 S HA -0.185 4.285 4.470 0.000 0.000 0.232 174 S C 1.426 175.829 174.600 -0.327 0.000 1.025 174 S CA 1.462 59.296 58.200 -0.609 0.000 0.993 174 S CB -0.452 62.636 63.200 -0.187 0.000 0.808 174 S HN 0.878 nan 8.310 nan 0.000 0.478 175 K N 0.195 120.487 120.400 -0.181 0.000 2.314 175 K HA 0.208 4.528 4.320 0.000 0.000 0.198 175 K C 1.805 178.349 176.600 -0.093 0.000 1.045 175 K CA 0.732 56.956 56.287 -0.106 0.000 0.988 175 K CB -0.353 32.110 32.500 -0.062 0.000 0.783 175 K HN 0.471 nan 8.250 nan 0.000 0.484 176 C N 1.102 120.338 119.300 -0.106 0.000 2.634 176 C HA 0.296 4.757 4.460 0.000 0.000 0.268 176 C C 1.353 176.293 174.990 -0.084 0.000 1.322 176 C CA -0.710 58.265 59.018 -0.072 0.000 1.737 176 C CB -0.421 27.291 27.740 -0.046 0.000 1.976 176 C HN 0.313 nan 8.230 nan 0.000 0.547 177 A N 0.474 123.199 122.820 -0.158 0.000 2.331 177 A HA 0.645 4.965 4.320 0.000 0.000 0.283 177 A C 1.125 178.660 177.584 -0.081 0.000 1.142 177 A CA 0.453 52.410 52.037 -0.133 0.000 0.812 177 A CB 0.429 19.278 19.000 -0.251 0.000 1.074 177 A HN 0.445 nan 8.150 nan 0.000 0.497 178 A N 2.775 125.581 122.820 -0.023 0.000 1.984 178 A HA 0.324 4.644 4.320 0.000 0.000 0.214 178 A C 0.846 178.445 177.584 0.025 0.000 1.173 178 A CA 0.514 52.550 52.037 -0.002 0.000 0.673 178 A CB -0.297 18.704 19.000 0.003 0.000 0.830 178 A HN 0.718 nan 8.150 nan 0.000 0.453 179 L N 0.337 121.585 121.223 0.043 0.000 2.421 179 L HA 0.338 4.678 4.340 0.000 0.000 0.263 179 L C -2.403 174.533 176.870 0.109 0.000 1.122 179 L CA -2.195 52.669 54.840 0.040 0.000 0.804 179 L CB 0.295 42.343 42.059 -0.018 0.000 1.150 179 L HN 0.006 nan 8.230 nan 0.000 0.457 180 P HA 0.162 nan 4.420 nan 0.000 0.270 180 P C -2.484 174.649 177.300 -0.278 0.000 1.223 180 P CA -1.024 62.046 63.100 -0.051 0.000 0.785 180 P CB -0.311 31.359 31.700 -0.049 0.000 0.923 181 P HA -0.015 nan 4.420 nan 0.000 0.269 181 P C -0.532 176.600 177.300 -0.279 0.000 1.211 181 P CA 0.414 63.152 63.100 -0.603 0.000 0.781 181 P CB 0.075 31.520 31.700 -0.425 0.000 0.877 182 Y N 1.286 121.499 120.300 -0.145 0.000 2.397 182 Y HA 0.146 4.696 4.550 0.000 0.000 0.335 182 Y C -1.232 174.635 175.900 -0.055 0.000 1.213 182 Y CA -1.824 56.240 58.100 -0.060 0.000 1.391 182 Y CB -0.501 37.945 38.460 -0.023 0.000 1.293 182 Y HN 0.348 nan 8.280 nan 0.000 0.557 183 P HA -0.040 nan 4.420 nan 0.000 0.268 183 P C -2.079 175.258 177.300 0.061 0.000 1.208 183 P CA -1.004 62.139 63.100 0.071 0.000 0.777 183 P CB 0.172 31.901 31.700 0.050 0.000 0.875 184 P HA -0.160 nan 4.420 nan 0.000 0.218 184 P C 1.018 178.337 177.300 0.031 0.000 1.149 184 P CA 1.599 64.719 63.100 0.033 0.000 0.817 184 P CB -0.299 31.412 31.700 0.019 0.000 0.785 185 A N -0.650 122.177 122.820 0.011 0.000 1.970 185 A HA -0.039 4.281 4.320 0.000 0.000 0.216 185 A C 2.329 179.923 177.584 0.017 0.000 1.170 185 A CA 1.083 53.122 52.037 0.003 0.000 0.645 185 A CB -1.435 17.538 19.000 -0.045 0.000 0.816 185 A HN 0.016 nan 8.150 nan 0.000 0.447 186 V N 0.085 119.989 119.914 -0.017 0.000 2.261 186 V HA -0.258 3.862 4.120 0.000 0.000 0.246 186 V C 2.497 178.550 176.094 -0.069 0.000 1.047 186 V CA 1.937 64.195 62.300 -0.071 0.000 1.015 186 V CB -0.753 30.974 31.823 -0.160 0.000 0.642 186 V HN 0.607 nan 8.190 nan 0.000 0.446 187 L N 0.204 121.406 121.223 -0.035 0.000 2.013 187 L HA -0.283 4.057 4.340 0.000 0.000 0.212 187 L C 2.424 179.303 176.870 0.015 0.000 1.073 187 L CA 2.560 57.399 54.840 -0.002 0.000 0.753 187 L CB -0.468 41.633 42.059 0.070 0.000 0.890 187 L HN 0.527 nan 8.230 nan 0.000 0.432 188 D N -0.912 119.536 120.400 0.079 0.000 2.117 188 D HA -0.307 4.333 4.640 0.000 0.000 0.197 188 D C 1.993 178.413 176.300 0.201 0.000 0.987 188 D CA 1.478 55.579 54.000 0.169 0.000 0.829 188 D CB -0.176 40.703 40.800 0.131 0.000 0.961 188 D HN 0.333 nan 8.370 nan 0.000 0.460 189 F N 0.218 120.158 119.950 -0.017 0.000 2.098 189 F HA -0.039 4.488 4.527 0.000 0.000 0.294 189 F C 1.880 177.544 175.800 -0.227 0.000 1.107 189 F CA 0.706 58.664 58.000 -0.071 0.000 1.234 189 F CB -0.433 38.533 39.000 -0.058 0.000 1.002 189 F HN -0.021 nan 8.300 nan 0.000 0.472 190 L N 1.063 122.084 121.223 -0.336 0.000 2.081 190 L HA -0.209 4.131 4.340 0.000 0.000 0.212 190 L C 2.503 179.096 176.870 -0.461 0.000 1.080 190 L CA 1.670 56.206 54.840 -0.506 0.000 0.754 190 L CB -1.192 40.682 42.059 -0.308 0.000 0.893 190 L HN 0.183 nan 8.230 nan 0.000 0.433 191 R N -1.870 118.405 120.500 -0.376 0.000 2.073 191 R HA -0.082 4.259 4.340 0.000 0.000 0.229 191 R C 1.565 177.458 176.300 -0.679 0.000 1.120 191 R CA 1.358 57.140 56.100 -0.530 0.000 0.967 191 R CB -0.131 29.774 30.300 -0.657 0.000 0.862 191 R HN 0.512 nan 8.270 nan 0.000 0.436 192 H N -1.606 117.312 119.070 -0.253 0.000 2.986 192 H HA 0.330 4.886 4.556 0.000 0.000 0.267 192 H C 1.486 176.650 175.328 -0.273 0.000 1.072 192 H CA 0.280 56.206 56.048 -0.202 0.000 1.202 192 H CB 0.605 30.300 29.762 -0.112 0.000 1.535 192 H HN 0.165 nan 8.280 nan 0.000 0.522 193 A N 0.897 123.443 122.820 -0.456 0.000 1.903 193 A HA -0.220 4.100 4.320 0.000 0.000 0.219 193 A C 2.241 179.665 177.584 -0.267 0.000 1.191 193 A CA 2.322 54.011 52.037 -0.580 0.000 0.638 193 A CB -1.016 17.082 19.000 -1.503 0.000 0.823 193 A HN 0.234 nan 8.150 nan 0.000 0.451 194 V N 0.669 120.446 119.914 -0.227 0.000 2.407 194 V HA -0.287 3.833 4.120 0.000 0.000 0.248 194 V C 2.676 178.732 176.094 -0.063 0.000 1.055 194 V CA 2.493 64.735 62.300 -0.096 0.000 1.049 194 V CB -0.989 30.784 31.823 -0.083 0.000 0.662 194 V HN 0.870 nan 8.190 nan 0.000 0.455 195 R N 1.631 122.093 120.500 -0.062 0.000 2.128 195 R HA 0.071 4.411 4.340 0.000 0.000 0.211 195 R C 1.482 177.770 176.300 -0.020 0.000 1.067 195 R CA -0.012 56.072 56.100 -0.028 0.000 1.010 195 R CB -0.268 30.027 30.300 -0.009 0.000 0.922 195 R HN 0.568 nan 8.270 nan 0.000 0.457 196 R N 1.667 122.156 120.500 -0.018 0.000 2.546 196 R HA 0.233 4.573 4.340 0.000 0.000 0.266 196 R C -0.443 175.831 176.300 -0.044 0.000 1.086 196 R CA -0.197 55.890 56.100 -0.021 0.000 1.160 196 R CB 0.190 30.483 30.300 -0.010 0.000 1.138 196 R HN 0.107 nan 8.270 nan 0.000 0.567 197 T N -1.659 112.863 114.554 -0.053 0.000 2.903 197 T HA 0.007 4.357 4.350 0.000 0.000 0.314 197 T C 1.587 176.198 174.700 -0.148 0.000 1.078 197 T CA -0.641 61.405 62.100 -0.091 0.000 1.114 197 T CB 0.861 69.677 68.868 -0.087 0.000 0.987 197 T HN 0.381 nan 8.240 nan 0.000 0.548 198 V N 2.062 121.831 119.914 -0.241 0.000 2.282 198 V HA -0.210 3.910 4.120 0.000 0.000 0.249 198 V C 3.032 178.714 176.094 -0.687 0.000 1.057 198 V CA 2.444 64.447 62.300 -0.496 0.000 1.032 198 V CB -0.927 30.567 31.823 -0.549 0.000 0.645 198 V HN 0.952 nan 8.190 nan 0.000 0.447 199 R N -0.351 119.886 120.500 -0.439 0.000 2.081 199 R HA -0.153 4.187 4.340 0.000 0.000 0.235 199 R C 2.327 178.603 176.300 -0.040 0.000 1.131 199 R CA 1.626 57.580 56.100 -0.243 0.000 0.960 199 R CB -0.478 29.755 30.300 -0.113 0.000 0.856 199 R HN 0.520 nan 8.270 nan 0.000 0.436 200 A N -0.122 122.679 122.820 -0.033 0.000 1.902 200 A HA -0.136 4.184 4.320 0.000 0.000 0.217 200 A C 2.163 179.820 177.584 0.123 0.000 1.181 200 A CA 1.946 54.005 52.037 0.037 0.000 0.623 200 A CB -0.520 18.486 19.000 0.009 0.000 0.818 200 A HN 0.404 nan 8.150 nan 0.000 0.443 201 S N -0.568 115.210 115.700 0.131 0.000 2.383 201 S HA -0.072 4.398 4.470 0.000 0.000 0.227 201 S C 1.607 176.557 174.600 0.582 0.000 1.026 201 S CA 1.116 59.499 58.200 0.306 0.000 0.981 201 S CB -0.464 62.868 63.200 0.219 0.000 0.818 201 S HN 0.497 nan 8.310 nan 0.000 0.472 202 F N 2.382 122.467 119.950 0.225 0.000 2.134 202 F HA -0.058 4.469 4.527 0.000 0.000 0.299 202 F C 2.357 178.311 175.800 0.257 0.000 1.097 202 F CA 0.671 58.844 58.000 0.288 0.000 1.264 202 F CB -0.926 38.152 39.000 0.130 0.000 1.001 202 F HN 0.277 nan 8.300 nan 0.000 0.479 203 E N -0.229 120.175 120.200 0.339 0.000 2.427 203 E HA -0.118 4.232 4.350 0.000 0.000 0.196 203 E C 0.513 177.176 176.600 0.106 0.000 1.028 203 E CA 0.381 56.884 56.400 0.171 0.000 0.864 203 E CB -0.439 29.326 29.700 0.108 0.000 0.813 203 E HN 0.503 nan 8.360 nan 0.000 0.514 204 Q N 1.855 121.753 119.800 0.164 0.000 2.842 204 Q HA 0.205 4.545 4.340 0.000 0.000 0.323 204 Q C -2.329 173.642 176.000 -0.047 0.000 1.111 204 Q CA -1.753 54.091 55.803 0.069 0.000 1.047 204 Q CB 1.082 29.887 28.738 0.113 0.000 1.280 204 Q HN 0.088 nan 8.270 nan 0.000 0.475 205 P HA 0.025 nan 4.420 nan 0.000 0.271 205 P C -0.091 176.606 177.300 -1.004 0.000 1.216 205 P CA -0.020 62.335 63.100 -1.241 0.000 0.771 205 P CB 1.277 32.370 31.700 -1.012 0.000 0.864 206 V N 6.671 125.729 119.914 -1.426 0.000 2.530 206 V HA 0.153 4.273 4.120 0.000 0.000 0.282 206 V C -1.786 173.963 176.094 -0.574 0.000 1.048 206 V CA -1.551 60.309 62.300 -0.734 0.000 0.997 206 V CB 0.472 31.957 31.823 -0.564 0.000 0.987 206 V HN 0.557 nan 8.190 nan 0.000 0.477 207 P HA 0.009 nan 4.420 nan 0.000 0.265 207 P C 0.777 177.975 177.300 -0.170 0.000 1.187 207 P CA 0.214 63.177 63.100 -0.229 0.000 0.766 207 P CB 0.485 32.095 31.700 -0.149 0.000 0.820 208 S N 1.951 117.579 115.700 -0.120 0.000 2.481 208 S HA -0.093 4.377 4.470 0.000 0.000 0.231 208 S C 1.744 176.341 174.600 -0.005 0.000 0.996 208 S CA 0.763 58.934 58.200 -0.048 0.000 0.942 208 S CB -0.891 62.297 63.200 -0.020 0.000 0.768 208 S HN 0.444 nan 8.310 nan 0.000 0.520 209 A N 1.945 124.753 122.820 -0.021 0.000 1.968 209 A HA -0.011 4.309 4.320 0.000 0.000 0.217 209 A C 1.841 179.433 177.584 0.013 0.000 1.169 209 A CA 1.376 53.414 52.037 0.002 0.000 0.638 209 A CB -0.518 18.478 19.000 -0.007 0.000 0.812 209 A HN 0.493 nan 8.150 nan 0.000 0.446 210 D N -0.796 119.595 120.400 -0.015 0.000 2.347 210 D HA 0.014 4.654 4.640 0.000 0.000 0.213 210 D C 2.008 178.307 176.300 -0.003 0.000 0.985 210 D CA 0.369 54.363 54.000 -0.009 0.000 0.879 210 D CB -0.152 40.617 40.800 -0.050 0.000 0.919 210 D HN 0.418 nan 8.370 nan 0.000 0.526 211 R N 0.466 120.972 120.500 0.010 0.000 2.092 211 R HA -0.055 4.285 4.340 0.000 0.000 0.231 211 R C -0.593 175.800 176.300 0.155 0.000 1.119 211 R CA 0.872 56.992 56.100 0.034 0.000 0.970 211 R CB -0.923 29.437 30.300 0.101 0.000 0.864 211 R HN 0.176 nan 8.270 nan 0.000 0.440 212 P HA -0.197 nan 4.420 nan 0.000 0.217 212 P C 0.817 178.268 177.300 0.251 0.000 1.151 212 P CA 1.824 65.092 63.100 0.281 0.000 0.849 212 P CB 0.020 31.827 31.700 0.178 0.000 0.787 213 A N -1.035 121.892 122.820 0.178 0.000 1.969 213 A HA -0.128 4.192 4.320 0.000 0.000 0.218 213 A C 2.182 179.849 177.584 0.139 0.000 1.169 213 A CA 1.198 53.351 52.037 0.193 0.000 0.635 213 A CB -1.494 17.640 19.000 0.224 0.000 0.810 213 A HN 0.124 nan 8.150 nan 0.000 0.445 214 L N -2.538 118.702 121.223 0.029 0.000 2.056 214 L HA -0.204 4.136 4.340 0.000 0.000 0.207 214 L C 2.597 179.505 176.870 0.064 0.000 1.078 214 L CA 1.331 56.150 54.840 -0.035 0.000 0.749 214 L CB -0.579 41.347 42.059 -0.222 0.000 0.901 214 L HN 0.608 nan 8.230 nan 0.000 0.433 215 W N 0.235 121.635 121.300 0.166 0.000 2.363 215 W HA -0.136 4.525 4.660 0.000 0.000 0.296 215 W C 2.836 179.452 176.519 0.161 0.000 1.212 215 W CA 0.553 57.991 57.345 0.155 0.000 1.260 215 W CB -0.149 29.364 29.460 0.089 0.000 1.131 215 W HN -0.010 nan 8.180 nan 0.000 0.530 216 R N -0.076 120.649 120.500 0.375 0.000 2.075 216 R HA -0.093 4.247 4.340 0.000 0.000 0.232 216 R C 2.365 178.841 176.300 0.293 0.000 1.126 216 R CA 1.397 57.671 56.100 0.290 0.000 0.963 216 R CB -0.948 29.496 30.300 0.239 0.000 0.858 216 R HN 0.167 nan 8.270 nan 0.000 0.435 217 A N 1.421 124.418 122.820 0.296 0.000 1.877 217 A HA -0.178 4.143 4.320 0.000 0.000 0.216 217 A C 2.084 179.876 177.584 0.347 0.000 1.186 217 A CA 1.118 53.339 52.037 0.306 0.000 0.620 217 A CB -0.525 18.631 19.000 0.259 0.000 0.822 217 A HN 0.214 nan 8.150 nan 0.000 0.443 218 L N 0.094 121.537 121.223 0.367 0.000 1.994 218 L HA -0.166 4.174 4.340 0.000 0.000 0.208 218 L C 2.237 179.407 176.870 0.501 0.000 1.071 218 L CA 2.395 57.443 54.840 0.346 0.000 0.745 218 L CB -0.862 41.377 42.059 0.301 0.000 0.892 218 L HN 0.520 nan 8.230 nan 0.000 0.431 219 E N -0.527 119.992 120.200 0.531 0.000 2.033 219 E HA -0.270 4.080 4.350 0.000 0.000 0.199 219 E C 2.203 179.051 176.600 0.412 0.000 1.011 219 E CA 1.512 58.233 56.400 0.535 0.000 0.815 219 E CB -0.093 29.793 29.700 0.309 0.000 0.755 219 E HN 0.315 nan 8.360 nan 0.000 0.451 220 K N 0.377 120.968 120.400 0.320 0.000 2.020 220 K HA -0.184 4.136 4.320 0.000 0.000 0.212 220 K C 2.020 178.762 176.600 0.237 0.000 1.050 220 K CA 1.104 57.539 56.287 0.246 0.000 0.929 220 K CB -0.842 31.796 32.500 0.230 0.000 0.714 220 K HN 0.144 nan 8.250 nan 0.000 0.443 221 F N 1.232 121.269 119.950 0.146 0.000 2.161 221 F HA -0.216 4.311 4.527 0.000 0.000 0.300 221 F C 2.028 177.861 175.800 0.055 0.000 1.089 221 F CA 1.139 59.195 58.000 0.093 0.000 1.282 221 F CB -0.057 38.995 39.000 0.087 0.000 1.010 221 F HN -0.231 nan 8.300 nan 0.000 0.485 222 V N -0.680 119.332 119.914 0.164 0.000 2.407 222 V HA -0.224 3.896 4.120 0.000 0.000 0.245 222 V C 2.234 178.305 176.094 -0.038 0.000 1.041 222 V CA 2.128 64.422 62.300 -0.011 0.000 1.040 222 V CB -1.004 30.797 31.823 -0.036 0.000 0.671 222 V HN 0.352 nan 8.190 nan 0.000 0.455 223 T N 0.078 114.688 114.554 0.095 0.000 2.849 223 T HA -0.156 4.194 4.350 0.000 0.000 0.270 223 T C 1.799 176.489 174.700 -0.016 0.000 1.066 223 T CA 1.562 63.707 62.100 0.075 0.000 1.130 223 T CB -0.114 68.829 68.868 0.126 0.000 0.864 223 T HN 0.300 nan 8.240 nan 0.000 0.481 224 V N 0.672 120.539 119.914 -0.077 0.000 2.825 224 V HA 0.028 4.148 4.120 0.000 0.000 0.246 224 V C 2.305 178.279 176.094 -0.200 0.000 1.068 224 V CA 0.990 63.217 62.300 -0.121 0.000 1.088 224 V CB -0.117 31.638 31.823 -0.113 0.000 0.733 224 V HN 0.368 nan 8.190 nan 0.000 0.468 225 Q N -0.490 119.117 119.800 -0.322 0.000 2.352 225 Q HA 0.264 4.604 4.340 0.000 0.000 0.212 225 Q C -0.040 175.816 176.000 -0.241 0.000 0.888 225 Q CA 0.486 56.080 55.803 -0.349 0.000 0.934 225 Q CB 1.492 29.858 28.738 -0.620 0.000 1.093 225 Q HN 0.490 nan 8.270 nan 0.000 0.523 226 V N -0.673 119.119 119.914 -0.204 0.000 2.760 226 V HA 0.545 4.665 4.120 0.000 0.000 0.309 226 V C 0.572 176.600 176.094 -0.110 0.000 1.077 226 V CA -0.468 61.729 62.300 -0.173 0.000 0.910 226 V CB 1.834 33.514 31.823 -0.237 0.000 1.008 226 V HN 0.158 nan 8.190 nan 0.000 0.424 227 G N 1.809 110.558 108.800 -0.085 0.000 3.044 227 G HA2 0.249 4.209 3.960 0.000 0.000 0.223 227 G HA3 0.249 4.209 3.960 0.000 0.000 0.223 227 G C 0.898 175.789 174.900 -0.016 0.000 1.123 227 G CA 0.545 45.620 45.100 -0.042 0.000 0.765 227 G HN 0.986 nan 8.290 nan 0.000 0.546 228 G N 0.767 109.549 108.800 -0.030 0.000 3.562 228 G HA2 0.437 4.397 3.960 0.000 0.000 0.279 228 G HA3 0.437 4.397 3.960 0.000 0.000 0.279 228 G C -0.243 174.682 174.900 0.041 0.000 1.314 228 G CA -0.068 45.031 45.100 -0.002 0.000 1.189 228 G HN 0.196 nan 8.290 nan 0.000 0.562 229 V N -1.134 118.831 119.914 0.086 0.000 3.096 229 V HA 0.636 4.756 4.120 0.000 0.000 0.319 229 V C 0.592 176.847 176.094 0.269 0.000 1.103 229 V CA -0.367 62.046 62.300 0.188 0.000 1.016 229 V CB 1.786 33.739 31.823 0.217 0.000 1.090 229 V HN 0.691 nan 8.190 nan 0.000 0.449 230 H N -0.641 118.535 119.070 0.176 0.000 1.837 230 H HA -0.168 4.388 4.556 0.000 0.000 0.115 230 H C 1.786 177.174 175.328 0.100 0.000 0.631 230 H CA 0.817 56.935 56.048 0.115 0.000 0.418 230 H CB -0.625 29.179 29.762 0.070 0.000 0.314 230 H HN 0.543 nan 8.280 nan 0.000 0.218 231 S N 0.703 116.481 115.700 0.131 0.000 2.365 231 S HA -0.212 4.258 4.470 0.000 0.000 0.225 231 S C 1.407 176.070 174.600 0.106 0.000 1.039 231 S CA 1.984 60.209 58.200 0.042 0.000 1.033 231 S CB -0.599 62.635 63.200 0.056 0.000 0.887 231 S HN 0.527 nan 8.310 nan 0.000 0.447 232 W N 2.358 123.681 121.300 0.039 0.000 2.378 232 W HA -0.056 4.604 4.660 0.000 0.000 0.313 232 W C 2.302 178.856 176.519 0.058 0.000 1.197 232 W CA 1.191 58.574 57.345 0.063 0.000 1.304 232 W CB -0.528 29.027 29.460 0.159 0.000 1.148 232 W HN 0.083 nan 8.180 nan 0.000 0.494 233 R N -0.015 120.521 120.500 0.061 0.000 2.134 233 R HA -0.292 4.048 4.340 0.000 0.000 0.248 233 R C 2.279 178.434 176.300 -0.242 0.000 1.143 233 R CA 2.483 58.477 56.100 -0.176 0.000 0.957 233 R CB -0.798 29.572 30.300 0.117 0.000 0.867 233 R HN 0.410 nan 8.270 nan 0.000 0.441 234 Q N -0.108 119.632 119.800 -0.100 0.000 2.364 234 Q HA -0.090 4.251 4.340 0.000 0.000 0.207 234 Q C 1.596 177.467 176.000 -0.216 0.000 0.970 234 Q CA 0.798 56.535 55.803 -0.111 0.000 0.888 234 Q CB 0.174 28.885 28.738 -0.046 0.000 0.951 234 Q HN 0.427 nan 8.270 nan 0.000 0.469 235 L N -0.439 120.585 121.223 -0.332 0.000 2.616 235 L HA 0.136 4.476 4.340 0.000 0.000 0.229 235 L C 0.325 176.882 176.870 -0.522 0.000 1.110 235 L CA -0.290 54.322 54.840 -0.378 0.000 0.884 235 L CB 0.711 42.552 42.059 -0.363 0.000 1.115 235 L HN -0.102 nan 8.230 nan 0.000 0.481 236 V N 1.679 121.201 119.914 -0.654 0.000 2.655 236 V HA 0.087 4.207 4.120 0.000 0.000 0.300 236 V C -1.409 174.282 176.094 -0.672 0.000 1.044 236 V CA -1.105 60.714 62.300 -0.803 0.000 1.095 236 V CB 0.189 31.553 31.823 -0.765 0.000 0.952 236 V HN 0.097 nan 8.190 nan 0.000 0.485 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 62.749 63.100 -0.585 0.000 0.800 237 P CB 0.000 31.313 31.700 -0.644 0.000 0.726