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 1y0e_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXLPHGLIVS CQALPDEPLH SSFIXSKXAL AAYEGGAVGI RANTKEDILA DATA SEQUENCE IKETVDLPVI GIVKRDYDHS DVFITATSKE VDELIESQCE VIALDATLQQ DATA SEQUENCE RPKETLDELV SYIRTHAPNV EIXADIATVE EAKNAARLGF DYIGTTLHGY DATA SEQUENCE TSYTQGQLLY QNDFQFLKDV LQSVDAKVIA EGNVITPDXY KRVXDLGVHC DATA SEQUENCE SVVGGAITRP KEITKRFVQV XE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.679 177.584 0.159 0.000 1.274 0 A CA 0.000 52.092 52.037 0.092 0.000 0.836 0 A CB 0.000 19.043 19.000 0.071 0.000 0.831 3 P HA 0.193 nan 4.420 nan 0.000 0.276 3 P C -0.579 176.669 177.300 -0.086 0.000 1.261 3 P CA -0.270 62.896 63.100 0.110 0.000 0.800 3 P CB 0.498 32.255 31.700 0.094 0.000 1.066 4 H N -0.442 118.483 119.070 -0.241 0.000 3.001 4 H HA 0.335 4.891 4.556 -0.000 0.000 0.334 4 H C 1.130 176.371 175.328 -0.145 0.000 1.034 4 H CA 2.068 57.889 56.048 -0.378 0.000 1.420 4 H CB -0.060 29.571 29.762 -0.218 0.000 1.405 4 H HN 0.789 nan 8.280 nan 0.000 0.593 5 G N 1.578 110.403 108.800 0.042 0.000 2.340 5 G HA2 0.018 3.978 3.960 -0.000 0.000 0.282 5 G HA3 0.018 3.978 3.960 -0.000 0.000 0.282 5 G C -1.767 173.217 174.900 0.140 0.000 1.312 5 G CA -0.940 44.240 45.100 0.132 0.000 0.942 5 G HN 0.543 nan 8.290 nan 0.000 0.495 6 L N 0.760 122.023 121.223 0.065 0.000 2.265 6 L HA 0.781 5.121 4.340 -0.000 0.000 0.288 6 L C -0.022 176.794 176.870 -0.090 0.000 1.058 6 L CA -0.589 54.169 54.840 -0.136 0.000 0.809 6 L CB 0.631 42.493 42.059 -0.329 0.000 1.179 6 L HN 0.436 nan 8.230 nan 0.000 0.429 7 I N 5.547 126.062 120.570 -0.093 0.000 2.377 7 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 7 I C -0.598 175.474 176.117 -0.075 0.000 0.987 7 I CA -0.804 60.456 61.300 -0.066 0.000 1.185 7 I CB 1.756 39.722 38.000 -0.056 0.000 1.341 7 I HN 0.232 nan 8.210 nan 0.000 0.455 8 V N 4.855 124.736 119.914 -0.054 0.000 2.394 8 V HA 0.263 4.383 4.120 -0.000 0.000 0.282 8 V C 0.237 176.313 176.094 -0.029 0.000 1.031 8 V CA -0.463 61.809 62.300 -0.047 0.000 0.881 8 V CB 1.607 33.406 31.823 -0.041 0.000 0.982 8 V HN 0.790 nan 8.190 nan 0.000 0.451 9 S N 4.128 119.814 115.700 -0.023 0.000 2.475 9 S HA 0.307 4.777 4.470 -0.000 0.000 0.281 9 S C -0.300 174.296 174.600 -0.008 0.000 1.198 9 S CA -0.439 57.754 58.200 -0.013 0.000 1.063 9 S CB 0.262 63.456 63.200 -0.009 0.000 0.972 9 S HN 0.823 nan 8.310 nan 0.000 0.486 10 C N 5.585 124.882 119.300 -0.004 0.000 2.787 10 C HA 0.489 4.949 4.460 -0.000 0.000 0.265 10 C C 0.391 175.387 174.990 0.008 0.000 1.190 10 C CA -0.619 58.397 59.018 -0.003 0.000 1.616 10 C CB -0.927 26.805 27.740 -0.014 0.000 1.732 10 C HN 0.932 nan 8.230 nan 0.000 0.433 11 Q N 0.963 120.775 119.800 0.020 0.000 2.215 11 Q HA 0.289 4.629 4.340 -0.000 0.000 0.337 11 Q C 0.246 176.280 176.000 0.056 0.000 0.887 11 Q CA -0.191 55.634 55.803 0.037 0.000 1.134 11 Q CB 1.139 29.897 28.738 0.034 0.000 1.303 11 Q HN 0.753 nan 8.270 nan 0.000 0.421 12 A N 1.463 124.323 122.820 0.066 0.000 2.561 12 A HA 0.156 4.476 4.320 -0.000 0.000 0.251 12 A C 0.001 177.701 177.584 0.194 0.000 1.062 12 A CA 0.360 52.458 52.037 0.103 0.000 0.761 12 A CB 0.096 19.157 19.000 0.103 0.000 0.986 12 A HN 0.480 nan 8.150 nan 0.000 0.510 13 L N 3.611 124.898 121.223 0.107 0.000 2.387 13 L HA 0.387 4.727 4.340 -0.000 0.000 0.266 13 L C -2.102 174.628 176.870 -0.233 0.000 1.059 13 L CA -2.358 52.495 54.840 0.021 0.000 0.801 13 L CB 1.117 43.157 42.059 -0.032 0.000 1.223 13 L HN 0.386 nan 8.230 nan 0.000 0.456 14 P HA 0.042 nan 4.420 nan 0.000 0.265 14 P C -0.571 176.521 177.300 -0.348 0.000 1.193 14 P CA 0.414 62.988 63.100 -0.877 0.000 0.765 14 P CB 0.352 31.718 31.700 -0.555 0.000 0.823 15 D N -1.086 119.175 120.400 -0.231 0.000 2.792 15 D HA -0.150 4.490 4.640 -0.000 0.000 0.192 15 D C -0.162 176.108 176.300 -0.050 0.000 1.007 15 D CA 1.204 55.145 54.000 -0.098 0.000 1.020 15 D CB -1.057 39.687 40.800 -0.094 0.000 1.089 15 D HN 0.544 nan 8.370 nan 0.000 0.438 16 E N 0.251 120.430 120.200 -0.035 0.000 2.319 16 E HA 0.246 4.595 4.350 -0.000 0.000 0.268 16 E C -1.624 175.003 176.600 0.046 0.000 1.050 16 E CA -1.604 54.801 56.400 0.010 0.000 0.878 16 E CB 0.934 30.646 29.700 0.019 0.000 1.066 16 E HN -0.089 nan 8.360 nan 0.000 0.406 17 P HA -0.166 nan 4.420 nan 0.000 0.216 17 P C 0.569 177.908 177.300 0.065 0.000 1.150 17 P CA 1.352 64.478 63.100 0.044 0.000 0.843 17 P CB 0.215 31.933 31.700 0.030 0.000 0.787 18 L N -2.954 118.312 121.223 0.072 0.000 2.700 18 L HA 0.183 4.523 4.340 -0.000 0.000 0.234 18 L C 0.744 177.668 176.870 0.091 0.000 1.156 18 L CA -0.625 54.256 54.840 0.069 0.000 0.946 18 L CB -1.017 41.068 42.059 0.043 0.000 1.216 18 L HN 0.017 nan 8.230 nan 0.000 0.493 19 H N 1.473 120.556 119.070 0.020 0.000 3.187 19 H HA 0.143 4.699 4.556 -0.000 0.000 0.286 19 H C -0.107 175.242 175.328 0.036 0.000 0.944 19 H CA 0.646 56.707 56.048 0.022 0.000 1.429 19 H CB 0.370 30.140 29.762 0.014 0.000 1.483 19 H HN 0.161 nan 8.280 nan 0.000 0.555 20 S N 3.359 118.804 115.700 -0.425 0.000 2.585 20 S HA 0.028 4.497 4.470 -0.000 0.000 0.335 20 S C 0.801 175.328 174.600 -0.122 0.000 0.747 20 S CA -0.069 57.990 58.200 -0.236 0.000 0.747 20 S CB -0.349 62.834 63.200 -0.029 0.000 1.052 20 S HN 0.711 nan 8.310 nan 0.000 0.522 21 S N 3.501 119.138 115.700 -0.105 0.000 2.372 21 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 21 S C 1.372 175.992 174.600 0.032 0.000 1.044 21 S CA 2.048 60.235 58.200 -0.022 0.000 1.050 21 S CB -0.548 62.656 63.200 0.006 0.000 0.901 21 S HN 0.769 nan 8.310 nan 0.000 0.447 22 F N 2.168 122.079 119.950 -0.065 0.000 2.069 22 F HA 0.010 4.536 4.527 -0.000 0.000 0.298 22 F C 1.079 176.857 175.800 -0.036 0.000 1.113 22 F CA 0.715 58.689 58.000 -0.044 0.000 1.214 22 F CB -0.408 38.568 39.000 -0.040 0.000 0.978 22 F HN 0.062 nan 8.300 nan 0.000 0.474 29 L N 1.404 122.626 121.223 -0.003 0.000 2.013 29 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 29 L C 2.556 179.485 176.870 0.098 0.000 1.073 29 L CA 3.115 57.988 54.840 0.055 0.000 0.753 29 L CB -0.766 41.288 42.059 -0.008 0.000 0.890 29 L HN 0.610 nan 8.230 nan 0.000 0.432 30 A N -0.605 122.231 122.820 0.028 0.000 1.883 30 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 30 A C 2.463 180.053 177.584 0.010 0.000 1.186 30 A CA 2.150 54.193 52.037 0.011 0.000 0.624 30 A CB -1.279 17.715 19.000 -0.010 0.000 0.822 30 A HN 0.603 nan 8.150 nan 0.000 0.444 31 A N -1.389 121.443 122.820 0.020 0.000 1.902 31 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 31 A C 2.154 179.754 177.584 0.027 0.000 1.181 31 A CA 1.788 53.830 52.037 0.008 0.000 0.623 31 A CB -0.907 18.100 19.000 0.012 0.000 0.818 31 A HN 0.815 nan 8.150 nan 0.000 0.443 32 Y N 1.021 121.300 120.300 -0.035 0.000 2.097 32 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 32 Y C 2.170 178.058 175.900 -0.021 0.000 1.152 32 Y CA 2.311 60.394 58.100 -0.027 0.000 1.136 32 Y CB -0.502 37.941 38.460 -0.028 0.000 0.975 32 Y HN 0.480 nan 8.280 nan 0.000 0.498 33 E N -0.700 119.344 120.200 -0.260 0.000 2.204 33 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 33 E C 2.102 178.567 176.600 -0.226 0.000 0.990 33 E CA 0.849 57.067 56.400 -0.304 0.000 0.821 33 E CB -0.416 29.230 29.700 -0.089 0.000 0.750 33 E HN 0.643 nan 8.360 nan 0.000 0.477 34 G N -0.369 108.342 108.800 -0.148 0.000 2.985 34 G HA2 0.169 4.129 3.960 -0.000 0.000 0.209 34 G HA3 0.169 4.129 3.960 -0.000 0.000 0.209 34 G C 0.970 175.806 174.900 -0.106 0.000 1.165 34 G CA 0.267 45.305 45.100 -0.104 0.000 0.776 34 G HN 0.379 nan 8.290 nan 0.000 0.541 35 G N -1.293 107.416 108.800 -0.151 0.000 2.148 35 G HA2 0.178 4.138 3.960 -0.000 0.000 0.203 35 G HA3 0.178 4.138 3.960 -0.000 0.000 0.203 35 G C 0.512 175.378 174.900 -0.057 0.000 0.993 35 G CA 0.092 45.123 45.100 -0.114 0.000 0.661 35 G HN 1.239 nan 8.290 nan 0.000 0.518 36 A N -0.141 122.652 122.820 -0.045 0.000 2.507 36 A HA 0.604 4.924 4.320 -0.000 0.000 0.235 36 A C 1.737 179.340 177.584 0.032 0.000 1.070 36 A CA 1.015 53.044 52.037 -0.013 0.000 0.768 36 A CB 0.611 19.609 19.000 -0.003 0.000 1.011 36 A HN 1.627 nan 8.150 nan 0.000 0.502 37 V N -0.334 119.596 119.914 0.026 0.000 3.643 37 V HA 0.605 4.725 4.120 -0.000 0.000 0.280 37 V C 0.733 176.848 176.094 0.034 0.000 1.351 37 V CA 0.778 63.105 62.300 0.045 0.000 1.073 37 V CB -0.756 31.088 31.823 0.036 0.000 0.863 37 V HN 1.508 nan 8.190 nan 0.000 0.436 38 G N -0.040 108.768 108.800 0.013 0.000 2.600 38 G HA2 0.641 4.600 3.960 -0.000 0.000 0.293 38 G HA3 0.641 4.600 3.960 -0.000 0.000 0.293 38 G C -1.998 172.896 174.900 -0.010 0.000 1.408 38 G CA -0.631 44.468 45.100 -0.002 0.000 0.782 38 G HN 0.051 nan 8.290 nan 0.000 0.482 39 I N 0.327 120.887 120.570 -0.017 0.000 2.533 39 I HA 0.475 4.644 4.170 -0.000 0.000 0.290 39 I C -0.211 175.894 176.117 -0.020 0.000 1.056 39 I CA -0.730 60.560 61.300 -0.017 0.000 1.057 39 I CB 1.999 39.991 38.000 -0.012 0.000 1.240 39 I HN 0.436 nan 8.210 nan 0.000 0.423 40 R N 3.424 123.914 120.500 -0.018 0.000 2.349 40 R HA 0.831 5.171 4.340 -0.000 0.000 0.299 40 R C -0.501 175.799 176.300 -0.000 0.000 1.027 40 R CA -0.517 55.578 56.100 -0.009 0.000 0.958 40 R CB 2.111 32.407 30.300 -0.007 0.000 1.047 40 R HN 0.810 nan 8.270 nan 0.000 0.468 41 A N 2.440 125.265 122.820 0.009 0.000 2.539 41 A HA 0.454 4.774 4.320 -0.000 0.000 0.296 41 A C -1.391 176.210 177.584 0.028 0.000 1.073 41 A CA -0.823 51.222 52.037 0.014 0.000 0.700 41 A CB 1.990 20.994 19.000 0.007 0.000 1.296 41 A HN 0.708 nan 8.150 nan 0.000 0.405 42 N N 0.441 119.163 118.700 0.037 0.000 2.258 42 N HA 0.665 5.404 4.740 -0.000 0.000 0.299 42 N C -0.632 174.911 175.510 0.056 0.000 1.047 42 N CA 1.016 54.098 53.050 0.053 0.000 0.814 42 N CB 1.499 40.027 38.487 0.068 0.000 1.413 42 N HN 1.954 nan 8.380 nan 0.000 0.478 43 T N -0.646 113.943 114.554 0.059 0.000 0.541 43 T HA -0.184 4.166 4.350 -0.000 0.000 0.774 43 T C 0.593 175.319 174.700 0.043 0.000 0.992 43 T CA 0.401 62.534 62.100 0.056 0.000 4.077 43 T CB -0.636 68.269 68.868 0.061 0.000 2.303 43 T HN 0.849 nan 8.240 nan 0.000 0.398 44 K N 1.226 121.652 120.400 0.042 0.000 2.063 44 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 44 K C 1.966 178.582 176.600 0.027 0.000 1.048 44 K CA 2.362 58.670 56.287 0.034 0.000 0.928 44 K CB -0.230 32.291 32.500 0.035 0.000 0.713 44 K HN 0.723 nan 8.250 nan 0.000 0.442 45 E N 0.874 121.090 120.200 0.027 0.000 2.106 45 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 45 E C 1.601 178.209 176.600 0.014 0.000 0.984 45 E CA 1.488 57.900 56.400 0.020 0.000 0.806 45 E CB -0.115 29.597 29.700 0.020 0.000 0.750 45 E HN 0.357 nan 8.360 nan 0.000 0.458 46 D N -0.244 120.164 120.400 0.013 0.000 2.149 46 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 46 D C 1.851 178.151 176.300 0.000 0.000 0.972 46 D CA 0.555 54.556 54.000 0.002 0.000 0.835 46 D CB -0.117 40.685 40.800 0.004 0.000 0.966 46 D HN 0.157 nan 8.370 nan 0.000 0.476 47 I N 0.466 121.041 120.570 0.009 0.000 2.163 47 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 47 I C 2.294 178.411 176.117 -0.000 0.000 1.085 47 I CA 0.886 62.190 61.300 0.005 0.000 1.347 47 I CB -0.175 37.834 38.000 0.016 0.000 1.044 47 I HN 0.007 nan 8.210 nan 0.000 0.408 48 L N 0.232 121.458 121.223 0.005 0.000 2.083 48 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 48 L C 2.831 179.699 176.870 -0.002 0.000 1.083 48 L CA 1.276 56.118 54.840 0.004 0.000 0.752 48 L CB -0.753 41.312 42.059 0.011 0.000 0.899 48 L HN 0.270 nan 8.230 nan 0.000 0.433 49 A N 0.434 123.253 122.820 -0.001 0.000 1.877 49 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 49 A C 2.201 179.763 177.584 -0.036 0.000 1.186 49 A CA 1.509 53.544 52.037 -0.004 0.000 0.620 49 A CB -0.647 18.357 19.000 0.007 0.000 0.822 49 A HN 0.334 nan 8.150 nan 0.000 0.443 50 I N -0.559 119.987 120.570 -0.041 0.000 2.208 50 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 50 I C 2.378 178.461 176.117 -0.058 0.000 1.097 50 I CA 1.622 62.889 61.300 -0.056 0.000 1.363 50 I CB -0.237 37.738 38.000 -0.042 0.000 1.051 50 I HN 0.281 nan 8.210 nan 0.000 0.413 51 K N 0.250 120.626 120.400 -0.042 0.000 2.283 51 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 51 K C 1.906 178.477 176.600 -0.049 0.000 1.048 51 K CA 0.718 56.979 56.287 -0.043 0.000 0.948 51 K CB 0.042 32.526 32.500 -0.025 0.000 0.742 51 K HN 0.249 nan 8.250 nan 0.000 0.458 52 E N -0.142 120.033 120.200 -0.042 0.000 2.152 52 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 52 E C 1.990 178.554 176.600 -0.059 0.000 0.983 52 E CA 1.600 57.977 56.400 -0.039 0.000 0.818 52 E CB -0.013 29.676 29.700 -0.019 0.000 0.758 52 E HN 0.445 nan 8.360 nan 0.000 0.467 53 T N -2.278 112.227 114.554 -0.082 0.000 3.037 53 T HA 0.154 4.504 4.350 -0.000 0.000 0.252 53 T C 0.927 175.539 174.700 -0.147 0.000 1.073 53 T CA 0.285 62.324 62.100 -0.102 0.000 1.091 53 T CB 0.059 68.857 68.868 -0.116 0.000 0.935 53 T HN -0.021 nan 8.240 nan 0.000 0.488 54 V N -1.940 117.875 119.914 -0.165 0.000 3.078 54 V HA 0.630 4.750 4.120 -0.000 0.000 0.311 54 V C -0.958 174.998 176.094 -0.230 0.000 1.138 54 V CA -0.965 61.167 62.300 -0.280 0.000 1.007 54 V CB 2.380 34.056 31.823 -0.246 0.000 1.045 54 V HN -0.039 nan 8.190 nan 0.000 0.432 55 D N 1.532 121.756 120.400 -0.294 0.000 2.363 55 D HA 0.291 4.931 4.640 -0.000 0.000 0.214 55 D C 0.738 176.974 176.300 -0.107 0.000 1.093 55 D CA 0.151 54.053 54.000 -0.165 0.000 0.837 55 D CB 0.462 41.178 40.800 -0.140 0.000 0.948 55 D HN 0.512 nan 8.370 nan 0.000 0.507 56 L N 2.732 123.889 121.223 -0.111 0.000 2.514 56 L HA 0.064 4.404 4.340 -0.000 0.000 0.280 56 L C -1.817 175.041 176.870 -0.020 0.000 1.223 56 L CA -1.016 53.809 54.840 -0.025 0.000 0.864 56 L CB -0.235 41.830 42.059 0.010 0.000 1.118 56 L HN -0.205 nan 8.230 nan 0.000 0.494 57 P HA 0.112 nan 4.420 nan 0.000 0.271 57 P C -0.788 176.506 177.300 -0.009 0.000 1.216 57 P CA -0.158 62.942 63.100 0.001 0.000 0.776 57 P CB 1.084 32.791 31.700 0.012 0.000 0.881 58 V N 4.848 124.758 119.914 -0.006 0.000 2.513 58 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 58 V C 0.586 176.679 176.094 -0.001 0.000 1.035 58 V CA -0.703 61.593 62.300 -0.007 0.000 0.889 58 V CB 1.530 33.350 31.823 -0.004 0.000 0.988 58 V HN 0.366 nan 8.190 nan 0.000 0.440 59 I N 3.892 124.457 120.570 -0.009 0.000 2.304 59 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 59 I C 0.856 176.985 176.117 0.020 0.000 1.018 59 I CA 0.154 61.456 61.300 0.004 0.000 1.260 59 I CB 1.242 39.229 38.000 -0.021 0.000 1.390 59 I HN 0.718 nan 8.210 nan 0.000 0.475 60 G N 7.633 116.456 108.800 0.038 0.000 2.379 60 G HA2 0.741 4.701 3.960 -0.000 0.000 0.327 60 G HA3 0.741 4.701 3.960 -0.000 0.000 0.327 60 G C -0.548 174.383 174.900 0.052 0.000 1.145 60 G CA -0.488 44.637 45.100 0.042 0.000 0.905 60 G HN 0.666 nan 8.290 nan 0.000 0.466 61 I N -0.929 119.671 120.570 0.050 0.000 3.002 61 I HA 0.815 4.985 4.170 -0.000 0.000 0.310 61 I C -1.193 174.963 176.117 0.065 0.000 1.087 61 I CA -1.392 59.942 61.300 0.056 0.000 1.017 61 I CB 2.518 40.546 38.000 0.046 0.000 1.226 61 I HN 0.189 nan 8.210 nan 0.000 0.443 62 V N 2.823 122.781 119.914 0.074 0.000 2.376 62 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 62 V C -0.143 176.023 176.094 0.120 0.000 1.015 62 V CA -0.681 61.673 62.300 0.090 0.000 0.834 62 V CB 1.199 33.076 31.823 0.089 0.000 1.001 62 V HN 0.641 nan 8.190 nan 0.000 0.428 63 K N 4.762 125.247 120.400 0.142 0.000 2.316 63 K HA 0.563 4.883 4.320 -0.000 0.000 0.289 63 K C -0.100 176.615 176.600 0.192 0.000 1.070 63 K CA -0.197 56.228 56.287 0.230 0.000 0.928 63 K CB 0.876 33.526 32.500 0.249 0.000 1.039 63 K HN 0.548 nan 8.250 nan 0.000 0.480 64 R N 2.776 123.420 120.500 0.240 0.000 2.508 64 R HA 0.109 4.449 4.340 -0.000 0.000 0.283 64 R C -1.446 174.978 176.300 0.206 0.000 1.120 64 R CA -0.637 55.548 56.100 0.141 0.000 0.958 64 R CB 1.130 31.493 30.300 0.106 0.000 1.215 64 R HN 0.546 nan 8.270 nan 0.000 0.427 65 D N 3.090 123.531 120.400 0.068 0.000 2.350 65 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 65 D C -0.710 175.554 176.300 -0.060 0.000 1.119 65 D CA 0.740 54.793 54.000 0.088 0.000 0.886 65 D CB 0.715 41.507 40.800 -0.012 0.000 1.195 65 D HN 0.306 nan 8.370 nan 0.000 0.437 66 Y N 0.532 120.856 120.300 0.041 0.000 2.485 66 Y HA 0.158 4.708 4.550 -0.000 0.000 0.345 66 Y C 0.454 176.332 175.900 -0.036 0.000 0.998 66 Y CA -1.047 57.056 58.100 0.006 0.000 1.059 66 Y CB 1.297 39.773 38.460 0.026 0.000 1.234 66 Y HN 0.128 nan 8.280 nan 0.000 0.461 67 D N 2.815 123.227 120.400 0.021 0.000 2.443 67 D HA 0.063 4.703 4.640 -0.000 0.000 0.239 67 D C 0.225 176.417 176.300 -0.180 0.000 1.136 67 D CA 1.016 54.880 54.000 -0.227 0.000 0.879 67 D CB 0.150 40.682 40.800 -0.448 0.000 1.195 67 D HN 0.665 nan 8.370 nan 0.000 0.443 68 H N -1.361 117.760 119.070 0.085 0.000 3.080 68 H HA -0.179 4.377 4.556 -0.000 0.000 0.254 68 H C -0.182 175.193 175.328 0.079 0.000 1.179 68 H CA 1.067 57.157 56.048 0.071 0.000 1.144 68 H CB -1.723 28.074 29.762 0.058 0.000 1.261 68 H HN 0.247 nan 8.280 nan 0.000 0.333 69 S N -0.289 115.514 115.700 0.171 0.000 2.548 69 S HA 0.361 4.831 4.470 -0.000 0.000 0.276 69 S C 0.445 175.141 174.600 0.159 0.000 1.129 69 S CA -0.642 57.646 58.200 0.148 0.000 0.931 69 S CB 1.588 64.857 63.200 0.116 0.000 1.068 69 S HN 0.095 nan 8.310 nan 0.000 0.480 70 D N 1.977 122.471 120.400 0.156 0.000 2.349 70 D HA 0.102 4.742 4.640 -0.000 0.000 0.224 70 D C 0.318 176.769 176.300 0.251 0.000 1.029 70 D CA 0.546 54.666 54.000 0.201 0.000 0.879 70 D CB 0.252 41.160 40.800 0.180 0.000 0.906 70 D HN 0.301 nan 8.370 nan 0.000 0.528 71 V N 2.228 122.240 119.914 0.163 0.000 2.455 71 V HA 0.072 4.192 4.120 -0.000 0.000 0.273 71 V C 0.685 176.865 176.094 0.142 0.000 1.045 71 V CA -0.099 62.236 62.300 0.059 0.000 0.976 71 V CB 0.435 32.257 31.823 -0.001 0.000 0.993 71 V HN 0.093 nan 8.190 nan 0.000 0.475 72 F N 3.418 123.418 119.950 0.084 0.000 2.834 72 F HA 0.540 5.067 4.527 -0.000 0.000 0.332 72 F C 0.373 176.226 175.800 0.088 0.000 1.056 72 F CA -0.401 57.663 58.000 0.106 0.000 1.178 72 F CB 0.013 39.060 39.000 0.079 0.000 1.037 72 F HN 0.200 nan 8.300 nan 0.000 0.580 73 I N 3.267 123.535 120.570 -0.504 0.000 2.281 73 I HA 0.213 4.383 4.170 -0.000 0.000 0.293 73 I C 0.076 176.137 176.117 -0.092 0.000 1.085 73 I CA -0.293 60.856 61.300 -0.251 0.000 1.257 73 I CB 0.050 37.852 38.000 -0.329 0.000 1.430 73 I HN 0.245 nan 8.210 nan 0.000 0.489 74 T N 4.019 118.580 114.554 0.012 0.000 3.704 74 T HA -0.230 4.119 4.350 -0.000 0.000 0.388 74 T C 1.314 176.011 174.700 -0.005 0.000 0.763 74 T CA 0.585 62.704 62.100 0.031 0.000 2.005 74 T CB -0.899 67.992 68.868 0.039 0.000 1.752 74 T HN 0.842 nan 8.240 nan 0.000 0.747 75 A N 0.663 123.478 122.820 -0.009 0.000 1.908 75 A HA 0.217 4.537 4.320 -0.000 0.000 0.218 75 A C 1.662 179.131 177.584 -0.191 0.000 1.181 75 A CA 1.832 53.801 52.037 -0.114 0.000 0.627 75 A CB -0.172 18.721 19.000 -0.179 0.000 0.818 75 A HN 1.251 nan 8.150 nan 0.000 0.445 76 T N -5.112 109.327 114.554 -0.191 0.000 2.831 76 T HA 0.441 4.791 4.350 -0.000 0.000 0.287 76 T C 0.878 175.458 174.700 -0.199 0.000 1.070 76 T CA 0.314 62.274 62.100 -0.234 0.000 1.010 76 T CB 1.204 69.882 68.868 -0.316 0.000 1.264 76 T HN 0.474 nan 8.240 nan 0.000 0.532 77 S N -0.247 115.263 115.700 -0.317 0.000 2.474 77 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 77 S C 1.789 176.257 174.600 -0.219 0.000 0.997 77 S CA 0.872 58.775 58.200 -0.496 0.000 0.949 77 S CB -0.621 61.948 63.200 -1.053 0.000 0.766 77 S HN 0.801 nan 8.310 nan 0.000 0.517 78 K N 1.310 121.646 120.400 -0.107 0.000 2.026 78 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 78 K C 1.878 178.497 176.600 0.033 0.000 1.048 78 K CA 1.799 58.085 56.287 -0.001 0.000 0.929 78 K CB -0.157 32.386 32.500 0.072 0.000 0.713 78 K HN 0.318 nan 8.250 nan 0.000 0.439 79 E N 0.208 120.435 120.200 0.045 0.000 2.072 79 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 79 E C 1.952 178.585 176.600 0.055 0.000 0.985 79 E CA 1.047 57.487 56.400 0.067 0.000 0.801 79 E CB -0.160 29.592 29.700 0.086 0.000 0.750 79 E HN 0.059 nan 8.360 nan 0.000 0.452 80 V N 1.814 121.748 119.914 0.034 0.000 2.287 80 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 80 V C 1.556 177.722 176.094 0.120 0.000 1.053 80 V CA 2.152 64.503 62.300 0.085 0.000 1.027 80 V CB -0.548 31.347 31.823 0.120 0.000 0.646 80 V HN 0.236 nan 8.190 nan 0.000 0.447 81 D N -0.207 120.259 120.400 0.111 0.000 2.123 81 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 81 D C 2.220 178.565 176.300 0.075 0.000 0.992 81 D CA 1.428 55.493 54.000 0.108 0.000 0.833 81 D CB -0.245 40.603 40.800 0.080 0.000 0.954 81 D HN 0.589 nan 8.370 nan 0.000 0.455 82 E N 0.078 120.316 120.200 0.063 0.000 2.085 82 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 82 E C 2.322 178.955 176.600 0.056 0.000 0.994 82 E CA 0.539 56.972 56.400 0.055 0.000 0.801 82 E CB -0.104 29.628 29.700 0.054 0.000 0.743 82 E HN 0.288 nan 8.360 nan 0.000 0.453 83 L N 0.590 121.853 121.223 0.066 0.000 2.141 83 L HA -0.155 4.184 4.340 -0.000 0.000 0.209 83 L C 2.212 179.119 176.870 0.063 0.000 1.094 83 L CA 0.248 55.126 54.840 0.064 0.000 0.763 83 L CB -0.252 41.850 42.059 0.072 0.000 0.908 83 L HN 0.193 nan 8.230 nan 0.000 0.437 84 I N 0.198 120.812 120.570 0.074 0.000 2.226 84 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 84 I C 2.401 178.547 176.117 0.048 0.000 1.100 84 I CA 1.479 62.819 61.300 0.066 0.000 1.374 84 I CB -1.101 36.946 38.000 0.077 0.000 1.057 84 I HN 0.314 nan 8.210 nan 0.000 0.413 85 E N 0.751 120.978 120.200 0.045 0.000 2.150 85 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 85 E C 2.231 178.850 176.600 0.031 0.000 0.985 85 E CA 1.563 57.984 56.400 0.035 0.000 0.814 85 E CB -0.173 29.547 29.700 0.033 0.000 0.752 85 E HN 0.541 nan 8.360 nan 0.000 0.466 86 S N 0.343 116.063 115.700 0.034 0.000 2.447 86 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 86 S C 1.036 175.651 174.600 0.025 0.000 1.006 86 S CA 0.842 59.059 58.200 0.029 0.000 0.957 86 S CB -0.084 63.136 63.200 0.032 0.000 0.773 86 S HN 0.281 nan 8.310 nan 0.000 0.507 87 Q N -0.112 119.705 119.800 0.028 0.000 2.489 87 Q HA -0.181 4.159 4.340 -0.000 0.000 0.259 87 Q C 0.275 176.289 176.000 0.024 0.000 0.934 87 Q CA 0.555 56.373 55.803 0.025 0.000 1.131 87 Q CB -3.053 25.696 28.738 0.018 0.000 1.472 87 Q HN 0.968 nan 8.270 nan 0.000 0.560 88 C N -1.488 117.829 119.300 0.029 0.000 2.703 88 C HA 0.157 4.617 4.460 -0.000 0.000 0.411 88 C C 1.739 176.751 174.990 0.036 0.000 1.290 88 C CA -0.346 58.689 59.018 0.028 0.000 2.054 88 C CB 0.724 28.484 27.740 0.032 0.000 2.732 88 C HN 0.337 nan 8.230 nan 0.000 0.650 89 E N 0.572 120.793 120.200 0.035 0.000 2.208 89 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 89 E C 0.317 176.962 176.600 0.074 0.000 0.988 89 E CA 0.833 57.262 56.400 0.048 0.000 0.828 89 E CB 0.044 29.769 29.700 0.043 0.000 0.763 89 E HN 0.658 nan 8.360 nan 0.000 0.478 90 V N 1.607 121.565 119.914 0.074 0.000 2.577 90 V HA 0.229 4.349 4.120 -0.000 0.000 0.303 90 V C -0.843 175.309 176.094 0.097 0.000 1.042 90 V CA -0.922 61.444 62.300 0.110 0.000 0.872 90 V CB 1.849 33.733 31.823 0.102 0.000 0.998 90 V HN 0.000 nan 8.190 nan 0.000 0.423 91 I N 4.111 124.750 120.570 0.115 0.000 2.315 91 I HA 0.694 4.864 4.170 -0.000 0.000 0.291 91 I C 0.610 176.820 176.117 0.154 0.000 1.006 91 I CA -0.432 60.936 61.300 0.114 0.000 1.265 91 I CB 1.140 39.206 38.000 0.108 0.000 1.387 91 I HN 0.746 nan 8.210 nan 0.000 0.475 92 A N 7.887 130.785 122.820 0.129 0.000 2.320 92 A HA 1.003 5.323 4.320 -0.000 0.000 0.334 92 A C -0.574 177.078 177.584 0.113 0.000 1.147 92 A CA -0.495 51.625 52.037 0.138 0.000 0.820 92 A CB 1.450 20.499 19.000 0.082 0.000 1.218 92 A HN 0.718 nan 8.150 nan 0.000 0.482 93 L N -1.094 120.194 121.223 0.108 0.000 2.582 93 L HA 0.520 4.860 4.340 -0.000 0.000 0.257 93 L C -0.708 176.154 176.870 -0.013 0.000 0.974 93 L CA -1.082 53.794 54.840 0.059 0.000 0.851 93 L CB 1.693 43.831 42.059 0.131 0.000 1.424 93 L HN 0.600 nan 8.230 nan 0.000 0.412 94 D N 1.963 122.316 120.400 -0.078 0.000 2.451 94 D HA 0.172 4.812 4.640 -0.000 0.000 0.254 94 D C 0.303 176.569 176.300 -0.057 0.000 1.204 94 D CA 0.669 54.599 54.000 -0.116 0.000 0.896 94 D CB 1.798 42.487 40.800 -0.185 0.000 1.136 94 D HN 0.828 nan 8.370 nan 0.000 0.499 95 A N 3.617 126.383 122.820 -0.090 0.000 2.701 95 A HA 0.223 4.543 4.320 -0.000 0.000 0.297 95 A C 0.952 178.518 177.584 -0.030 0.000 1.197 95 A CA -0.202 51.784 52.037 -0.084 0.000 0.963 95 A CB -0.243 18.541 19.000 -0.359 0.000 1.175 95 A HN 0.629 nan 8.150 nan 0.000 0.531 96 T N -2.770 111.793 114.554 0.014 0.000 2.667 96 T HA 0.373 4.723 4.350 -0.000 0.000 0.305 96 T C 0.430 175.160 174.700 0.049 0.000 1.022 96 T CA 0.080 62.224 62.100 0.072 0.000 0.995 96 T CB 0.369 69.331 68.868 0.157 0.000 1.026 96 T HN 0.033 nan 8.240 nan 0.000 0.527 97 L N 0.280 121.526 121.223 0.038 0.000 2.910 97 L HA 0.317 4.657 4.340 -0.000 0.000 0.252 97 L C 1.089 177.963 176.870 0.007 0.000 1.195 97 L CA 0.098 54.946 54.840 0.013 0.000 1.003 97 L CB -0.483 41.571 42.059 -0.008 0.000 1.328 97 L HN 0.662 nan 8.230 nan 0.000 0.540 98 Q N 0.450 120.272 119.800 0.037 0.000 2.395 98 Q HA 0.041 4.381 4.340 -0.000 0.000 0.271 98 Q C 0.240 176.261 176.000 0.036 0.000 1.026 98 Q CA 0.110 55.944 55.803 0.052 0.000 0.900 98 Q CB 0.557 29.365 28.738 0.116 0.000 1.266 98 Q HN 0.216 nan 8.270 nan 0.000 0.430 99 Q N 2.320 122.140 119.800 0.034 0.000 2.263 99 Q HA -0.068 4.272 4.340 -0.000 0.000 0.289 99 Q C -0.611 175.402 176.000 0.020 0.000 1.061 99 Q CA 0.559 56.377 55.803 0.024 0.000 0.927 99 Q CB 0.486 29.241 28.738 0.028 0.000 1.154 99 Q HN 0.355 nan 8.270 nan 0.000 0.378 100 R N 4.076 124.571 120.500 -0.008 0.000 2.596 100 R HA 0.221 4.561 4.340 -0.000 0.000 0.267 100 R C -1.699 174.557 176.300 -0.074 0.000 1.026 100 R CA -1.902 54.168 56.100 -0.050 0.000 1.087 100 R CB 0.266 30.524 30.300 -0.071 0.000 1.132 100 R HN 0.518 nan 8.270 nan 0.000 0.531 101 P HA -0.087 nan 4.420 nan 0.000 0.219 101 P C 0.275 177.498 177.300 -0.128 0.000 1.150 101 P CA 1.364 64.365 63.100 -0.164 0.000 0.814 101 P CB 0.413 31.851 31.700 -0.437 0.000 0.787 102 K N -1.224 119.081 120.400 -0.159 0.000 3.747 102 K HA 0.144 4.464 4.320 -0.000 0.000 0.286 102 K C -0.456 176.091 176.600 -0.089 0.000 1.421 102 K CA -0.388 55.830 56.287 -0.116 0.000 1.450 102 K CB 0.114 32.525 32.500 -0.150 0.000 2.881 102 K HN -0.313 nan 8.250 nan 0.000 0.779 103 E N 2.281 122.417 120.200 -0.106 0.000 2.442 103 E HA -0.022 4.328 4.350 -0.000 0.000 0.262 103 E C -0.330 176.240 176.600 -0.050 0.000 1.004 103 E CA 0.244 56.602 56.400 -0.070 0.000 0.928 103 E CB 0.746 30.393 29.700 -0.089 0.000 0.937 103 E HN 0.421 nan 8.360 nan 0.000 0.446 104 T N 0.147 114.689 114.554 -0.019 0.000 2.748 104 T HA 0.009 4.359 4.350 -0.000 0.000 0.304 104 T C 1.094 175.801 174.700 0.011 0.000 1.041 104 T CA -0.685 61.413 62.100 -0.004 0.000 1.033 104 T CB 0.478 69.351 68.868 0.007 0.000 0.995 104 T HN 0.402 nan 8.240 nan 0.000 0.536 105 L N 0.688 121.929 121.223 0.030 0.000 2.042 105 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 105 L C 2.018 178.933 176.870 0.075 0.000 1.076 105 L CA 2.035 56.914 54.840 0.066 0.000 0.749 105 L CB -1.224 40.888 42.059 0.088 0.000 0.893 105 L HN 0.728 nan 8.230 nan 0.000 0.432 106 D N -0.010 120.425 120.400 0.058 0.000 2.106 106 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 106 D C 2.110 178.432 176.300 0.037 0.000 0.997 106 D CA 1.924 55.951 54.000 0.044 0.000 0.834 106 D CB -0.154 40.665 40.800 0.033 0.000 0.956 106 D HN 0.555 nan 8.370 nan 0.000 0.448 107 E N -0.286 119.937 120.200 0.038 0.000 2.110 107 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 107 E C 2.055 178.704 176.600 0.081 0.000 0.988 107 E CA 0.241 56.672 56.400 0.052 0.000 0.804 107 E CB -0.060 29.664 29.700 0.040 0.000 0.745 107 E HN 0.098 nan 8.360 nan 0.000 0.458 108 L N 0.457 121.713 121.223 0.054 0.000 2.093 108 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 108 L C 2.194 179.123 176.870 0.100 0.000 1.085 108 L CA 1.190 56.070 54.840 0.067 0.000 0.755 108 L CB -0.208 41.864 42.059 0.021 0.000 0.904 108 L HN -0.014 nan 8.230 nan 0.000 0.435 109 V N -1.497 118.437 119.914 0.033 0.000 2.343 109 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 109 V C 2.545 178.616 176.094 -0.038 0.000 1.051 109 V CA 1.931 64.186 62.300 -0.075 0.000 1.036 109 V CB -0.580 31.133 31.823 -0.184 0.000 0.654 109 V HN 0.443 nan 8.190 nan 0.000 0.451 110 S N -1.591 114.115 115.700 0.010 0.000 2.383 110 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 110 S C 1.821 176.441 174.600 0.034 0.000 1.026 110 S CA 1.566 59.766 58.200 -0.001 0.000 0.981 110 S CB -0.421 62.786 63.200 0.012 0.000 0.818 110 S HN 0.691 nan 8.310 nan 0.000 0.472 111 Y N 2.118 122.420 120.300 0.004 0.000 2.128 111 Y HA -0.185 4.364 4.550 -0.000 0.000 0.284 111 Y C 1.852 177.809 175.900 0.095 0.000 1.154 111 Y CA 1.524 59.682 58.100 0.097 0.000 1.149 111 Y CB -0.333 38.196 38.460 0.116 0.000 0.976 111 Y HN 0.196 nan 8.280 nan 0.000 0.505 112 I N -0.313 120.379 120.570 0.202 0.000 2.179 112 I HA -0.308 3.861 4.170 -0.000 0.000 0.242 112 I C 2.295 178.388 176.117 -0.040 0.000 1.088 112 I CA 1.039 62.400 61.300 0.100 0.000 1.357 112 I CB -0.404 37.645 38.000 0.080 0.000 1.051 112 I HN 0.096 nan 8.210 nan 0.000 0.409 113 R N 0.492 120.942 120.500 -0.082 0.000 2.096 113 R HA -0.093 4.246 4.340 -0.000 0.000 0.235 113 R C 2.271 178.469 176.300 -0.169 0.000 1.127 113 R CA 1.517 57.547 56.100 -0.117 0.000 0.968 113 R CB -1.565 28.664 30.300 -0.118 0.000 0.861 113 R HN 0.356 nan 8.270 nan 0.000 0.440 114 T N 0.514 114.911 114.554 -0.262 0.000 2.737 114 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 114 T C 1.431 175.785 174.700 -0.576 0.000 1.038 114 T CA 1.243 63.066 62.100 -0.461 0.000 1.144 114 T CB -0.139 68.357 68.868 -0.620 0.000 0.866 114 T HN 0.371 nan 8.240 nan 0.000 0.434 115 H N -0.206 118.695 119.070 -0.282 0.000 2.592 115 H HA 0.579 5.135 4.556 -0.000 0.000 0.265 115 H C 0.773 176.017 175.328 -0.139 0.000 0.955 115 H CA 0.393 56.282 56.048 -0.264 0.000 1.175 115 H CB 0.488 29.964 29.762 -0.477 0.000 1.433 115 H HN 0.293 nan 8.280 nan 0.000 0.537 116 A N 1.983 124.783 122.820 -0.034 0.000 3.410 116 A HA 0.271 4.591 4.320 -0.000 0.000 0.276 116 A C -1.790 175.778 177.584 -0.027 0.000 0.995 116 A CA -0.919 51.115 52.037 -0.004 0.000 0.934 116 A CB 0.618 19.639 19.000 0.035 0.000 1.191 116 A HN -0.034 nan 8.150 nan 0.000 0.511 117 P HA -0.168 nan 4.420 nan 0.000 0.220 117 P C 0.828 178.107 177.300 -0.034 0.000 1.148 117 P CA 1.147 64.213 63.100 -0.056 0.000 0.803 117 P CB 0.010 31.671 31.700 -0.066 0.000 0.782 118 N N 0.630 119.320 118.700 -0.018 0.000 2.521 118 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 118 N C 0.662 176.177 175.510 0.007 0.000 1.146 118 N CA 0.271 53.317 53.050 -0.006 0.000 0.893 118 N CB -0.734 37.752 38.487 -0.001 0.000 0.975 118 N HN 0.137 nan 8.380 nan 0.000 0.451 119 V N -2.457 117.463 119.914 0.011 0.000 2.732 119 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 119 V C -0.059 176.056 176.094 0.035 0.000 1.053 119 V CA -1.168 61.151 62.300 0.033 0.000 0.957 119 V CB 1.709 33.558 31.823 0.043 0.000 1.018 119 V HN -0.031 nan 8.190 nan 0.000 0.452 120 E N 2.235 122.480 120.200 0.075 0.000 2.280 120 E HA 0.587 4.937 4.350 -0.000 0.000 0.264 120 E C -0.660 176.014 176.600 0.124 0.000 1.064 120 E CA -0.762 55.692 56.400 0.090 0.000 0.900 120 E CB 1.819 31.633 29.700 0.189 0.000 1.123 120 E HN 0.790 nan 8.360 nan 0.000 0.418 124 D N 2.544 122.844 120.400 -0.166 0.000 2.339 124 D HA 0.516 5.156 4.640 -0.000 0.000 0.241 124 D C 0.179 176.439 176.300 -0.066 0.000 1.183 124 D CA 0.527 54.481 54.000 -0.078 0.000 0.859 124 D CB 1.039 41.800 40.800 -0.065 0.000 1.067 124 D HN 0.667 nan 8.370 nan 0.000 0.484 125 I N -1.518 119.052 120.570 0.000 0.000 3.108 125 I HA 0.749 4.919 4.170 -0.000 0.000 0.312 125 I C 0.310 176.515 176.117 0.147 0.000 1.095 125 I CA -1.116 60.220 61.300 0.060 0.000 1.000 125 I CB 1.905 39.939 38.000 0.056 0.000 1.229 125 I HN 0.133 nan 8.210 nan 0.000 0.454 126 A N 0.758 123.685 122.820 0.178 0.000 2.340 126 A HA 0.570 4.890 4.320 -0.000 0.000 0.213 126 A C 0.748 178.444 177.584 0.187 0.000 1.299 126 A CA 0.883 52.996 52.037 0.126 0.000 0.994 126 A CB -0.354 18.649 19.000 0.006 0.000 1.132 126 A HN 1.023 nan 8.150 nan 0.000 0.519 127 T N -4.786 109.991 114.554 0.372 0.000 2.864 127 T HA 0.470 4.820 4.350 -0.000 0.000 0.299 127 T C 0.740 175.706 174.700 0.444 0.000 1.166 127 T CA 0.185 62.571 62.100 0.475 0.000 1.007 127 T CB 1.165 70.228 68.868 0.326 0.000 1.219 127 T HN 0.086 nan 8.240 nan 0.000 0.506 128 V N 1.277 121.420 119.914 0.382 0.000 2.295 128 V HA -0.093 4.026 4.120 -0.000 0.000 0.246 128 V C 2.810 178.959 176.094 0.092 0.000 1.049 128 V CA 1.844 64.222 62.300 0.131 0.000 1.024 128 V CB -0.784 31.077 31.823 0.064 0.000 0.648 128 V HN 0.879 nan 8.190 nan 0.000 0.447 129 E N 0.193 120.456 120.200 0.104 0.000 2.085 129 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 129 E C 2.175 178.810 176.600 0.060 0.000 0.994 129 E CA 1.465 57.904 56.400 0.064 0.000 0.801 129 E CB -0.253 29.476 29.700 0.048 0.000 0.743 129 E HN 0.713 nan 8.360 nan 0.000 0.453 130 E N 0.676 120.928 120.200 0.087 0.000 2.077 130 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 130 E C 2.060 178.680 176.600 0.033 0.000 0.989 130 E CA 1.087 57.527 56.400 0.068 0.000 0.800 130 E CB -0.140 29.622 29.700 0.104 0.000 0.746 130 E HN 0.235 nan 8.360 nan 0.000 0.452 131 A N 1.692 124.541 122.820 0.047 0.000 1.883 131 A HA -0.257 4.062 4.320 -0.000 0.000 0.217 131 A C 1.963 179.550 177.584 0.005 0.000 1.186 131 A CA 1.596 53.637 52.037 0.006 0.000 0.624 131 A CB -0.333 18.661 19.000 -0.009 0.000 0.822 131 A HN 0.050 nan 8.150 nan 0.000 0.444 132 K N -0.520 119.890 120.400 0.017 0.000 2.057 132 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 132 K C 2.059 178.679 176.600 0.034 0.000 1.049 132 K CA 1.314 57.612 56.287 0.019 0.000 0.931 132 K CB -0.335 32.175 32.500 0.017 0.000 0.714 132 K HN 0.624 nan 8.250 nan 0.000 0.440 133 N N 0.829 119.553 118.700 0.039 0.000 2.166 133 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 133 N C 1.705 177.275 175.510 0.100 0.000 1.019 133 N CA 1.084 54.168 53.050 0.057 0.000 0.856 133 N CB 0.075 38.592 38.487 0.050 0.000 0.993 133 N HN 0.148 nan 8.380 nan 0.000 0.426 134 A N 0.800 123.665 122.820 0.075 0.000 1.929 134 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 134 A C 2.374 180.115 177.584 0.262 0.000 1.176 134 A CA 1.433 53.561 52.037 0.152 0.000 0.628 134 A CB -0.695 18.174 19.000 -0.219 0.000 0.816 134 A HN 0.448 nan 8.150 nan 0.000 0.444 135 A N -0.013 122.877 122.820 0.117 0.000 1.877 135 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 135 A C 2.257 179.889 177.584 0.081 0.000 1.186 135 A CA 1.720 53.809 52.037 0.087 0.000 0.620 135 A CB -0.563 18.459 19.000 0.036 0.000 0.822 135 A HN 0.541 nan 8.150 nan 0.000 0.443 136 R N -0.304 120.239 120.500 0.072 0.000 2.103 136 R HA -0.103 4.237 4.340 -0.000 0.000 0.242 136 R C 1.621 177.959 176.300 0.063 0.000 1.142 136 R CA 1.704 57.836 56.100 0.054 0.000 0.960 136 R CB -0.416 29.911 30.300 0.046 0.000 0.858 136 R HN 0.510 nan 8.270 nan 0.000 0.439 137 L N -0.114 121.180 121.223 0.118 0.000 2.622 137 L HA 0.099 4.439 4.340 -0.000 0.000 0.233 137 L C 1.139 177.999 176.870 -0.016 0.000 1.156 137 L CA 0.691 55.576 54.840 0.075 0.000 0.866 137 L CB 0.087 42.238 42.059 0.153 0.000 0.980 137 L HN 0.627 nan 8.230 nan 0.000 0.448 138 G N -0.497 108.321 108.800 0.030 0.000 2.160 138 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 138 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 138 G C 0.156 175.014 174.900 -0.070 0.000 1.022 138 G CA -0.534 44.546 45.100 -0.032 0.000 0.741 138 G HN 0.145 nan 8.290 nan 0.000 0.508 139 F N 1.053 120.977 119.950 -0.043 0.000 2.629 139 F HA 0.120 4.647 4.527 -0.000 0.000 0.377 139 F C 1.786 177.506 175.800 -0.134 0.000 1.101 139 F CA 0.835 58.804 58.000 -0.052 0.000 1.301 139 F CB 0.546 39.540 39.000 -0.011 0.000 1.062 139 F HN 0.147 nan 8.300 nan 0.000 0.583 140 D N 1.948 122.331 120.400 -0.028 0.000 2.183 140 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 140 D C -0.340 175.529 176.300 -0.718 0.000 0.969 140 D CA 1.544 55.300 54.000 -0.407 0.000 0.842 140 D CB 0.134 40.620 40.800 -0.522 0.000 0.957 140 D HN 0.340 nan 8.370 nan 0.000 0.484 141 Y N -0.837 119.526 120.300 0.106 0.000 2.562 141 Y HA 0.489 5.039 4.550 -0.000 0.000 0.345 141 Y C -0.321 175.601 175.900 0.036 0.000 1.045 141 Y CA -0.920 57.204 58.100 0.039 0.000 1.028 141 Y CB 1.925 40.403 38.460 0.031 0.000 1.297 141 Y HN -0.325 nan 8.280 nan 0.000 0.463 142 I N 2.014 122.676 120.570 0.154 0.000 2.468 142 I HA 0.561 4.731 4.170 -0.000 0.000 0.284 142 I C 0.091 176.241 176.117 0.055 0.000 1.038 142 I CA -0.436 60.881 61.300 0.028 0.000 1.083 142 I CB 1.570 39.564 38.000 -0.010 0.000 1.223 142 I HN 0.794 nan 8.210 nan 0.000 0.443 143 G N 2.195 111.019 108.800 0.040 0.000 2.471 143 G HA2 0.484 4.444 3.960 -0.000 0.000 0.332 143 G HA3 0.484 4.444 3.960 -0.000 0.000 0.332 143 G C 0.466 175.429 174.900 0.106 0.000 1.176 143 G CA -0.312 44.832 45.100 0.073 0.000 0.949 143 G HN 0.562 nan 8.290 nan 0.000 0.488 144 T N -2.822 111.829 114.554 0.161 0.000 3.176 144 T HA 0.092 4.442 4.350 -0.000 0.000 0.263 144 T C 1.693 176.525 174.700 0.219 0.000 1.021 144 T CA 0.651 62.908 62.100 0.262 0.000 0.905 144 T CB 0.436 69.531 68.868 0.377 0.000 1.057 144 T HN 0.407 nan 8.240 nan 0.000 0.558 145 T N 1.303 115.938 114.554 0.135 0.000 2.881 145 T HA 0.127 4.477 4.350 -0.000 0.000 0.270 145 T C 1.423 176.206 174.700 0.138 0.000 1.068 145 T CA 0.823 62.984 62.100 0.102 0.000 1.131 145 T CB -0.495 68.385 68.868 0.021 0.000 0.871 145 T HN 0.494 nan 8.240 nan 0.000 0.479 146 L N 0.139 121.445 121.223 0.137 0.000 2.591 146 L HA 0.171 4.511 4.340 -0.000 0.000 0.228 146 L C 0.719 177.673 176.870 0.141 0.000 1.133 146 L CA -0.110 54.821 54.840 0.152 0.000 0.880 146 L CB -0.308 41.781 42.059 0.049 0.000 1.033 146 L HN 0.291 nan 8.230 nan 0.000 0.450 147 H N 0.439 119.510 119.070 0.002 0.000 3.138 147 H HA 0.240 4.795 4.556 -0.000 0.000 0.275 147 H C 1.122 176.307 175.328 -0.240 0.000 0.997 147 H CA 0.609 56.505 56.048 -0.254 0.000 1.460 147 H CB 0.197 29.670 29.762 -0.482 0.000 1.524 147 H HN 0.273 nan 8.280 nan 0.000 0.532 148 G N 3.962 112.296 108.800 -0.777 0.000 2.175 148 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 148 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 148 G C 0.133 174.458 174.900 -0.959 0.000 0.982 148 G CA 0.389 44.985 45.100 -0.840 0.000 0.641 148 G HN 0.636 nan 8.290 nan 0.000 0.527 149 Y N 1.420 121.579 120.300 -0.234 0.000 2.715 149 Y HA 0.466 5.016 4.550 -0.000 0.000 0.255 149 Y C 1.163 176.979 175.900 -0.140 0.000 1.139 149 Y CA 0.155 58.182 58.100 -0.121 0.000 1.151 149 Y CB 0.617 39.070 38.460 -0.011 0.000 1.201 149 Y HN 0.441 nan 8.280 nan 0.000 0.556 150 T N -4.071 110.318 114.554 -0.275 0.000 2.907 150 T HA 0.261 4.611 4.350 -0.000 0.000 0.290 150 T C 1.168 175.630 174.700 -0.397 0.000 1.066 150 T CA -0.169 61.691 62.100 -0.401 0.000 1.012 150 T CB 1.610 69.919 68.868 -0.931 0.000 1.184 150 T HN 0.070 nan 8.240 nan 0.000 0.522 151 S N 0.084 115.636 115.700 -0.247 0.000 2.469 151 S HA -0.140 4.330 4.470 -0.000 0.000 0.238 151 S C 1.360 175.923 174.600 -0.061 0.000 0.998 151 S CA 0.873 59.022 58.200 -0.086 0.000 0.957 151 S CB -1.116 62.119 63.200 0.058 0.000 0.764 151 S HN 0.921 nan 8.310 nan 0.000 0.514 152 Y N 0.940 121.212 120.300 -0.046 0.000 2.507 152 Y HA 0.498 5.048 4.550 -0.000 0.000 0.254 152 Y C 1.320 177.164 175.900 -0.093 0.000 1.171 152 Y CA 0.024 58.093 58.100 -0.053 0.000 1.238 152 Y CB -0.541 37.903 38.460 -0.027 0.000 1.148 152 Y HN 0.337 nan 8.280 nan 0.000 0.525 153 T N -3.581 110.762 114.554 -0.352 0.000 3.337 153 T HA 0.158 4.508 4.350 -0.000 0.000 0.299 153 T C 0.004 174.463 174.700 -0.402 0.000 0.998 153 T CA -0.502 61.371 62.100 -0.378 0.000 0.948 153 T CB -0.093 68.454 68.868 -0.536 0.000 1.170 153 T HN 0.038 nan 8.240 nan 0.000 0.508 154 Q N 1.283 120.905 119.800 -0.297 0.000 2.283 154 Q HA 0.384 4.724 4.340 -0.000 0.000 0.301 154 Q C 1.517 177.366 176.000 -0.252 0.000 1.063 154 Q CA 1.933 57.576 55.803 -0.267 0.000 0.952 154 Q CB 0.602 29.237 28.738 -0.172 0.000 1.166 154 Q HN 0.802 nan 8.270 nan 0.000 0.381 155 G N 2.288 110.921 108.800 -0.279 0.000 2.308 155 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.221 155 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.221 155 G C 0.001 174.730 174.900 -0.285 0.000 1.032 155 G CA -0.284 44.677 45.100 -0.232 0.000 0.623 155 G HN 0.531 nan 8.290 nan 0.000 0.506 156 Q N 0.437 120.001 119.800 -0.393 0.000 2.299 156 Q HA 0.704 5.044 4.340 -0.000 0.000 0.246 156 Q C -0.306 175.404 176.000 -0.484 0.000 0.935 156 Q CA 0.240 55.775 55.803 -0.448 0.000 0.887 156 Q CB 2.004 30.311 28.738 -0.719 0.000 1.223 156 Q HN 0.505 nan 8.270 nan 0.000 0.439 157 L N 2.011 123.009 121.223 -0.374 0.000 2.431 157 L HA 0.163 4.503 4.340 -0.000 0.000 0.266 157 L C 0.771 177.445 176.870 -0.326 0.000 0.978 157 L CA -0.540 54.042 54.840 -0.429 0.000 0.822 157 L CB 1.818 43.417 42.059 -0.767 0.000 1.310 157 L HN 0.513 nan 8.230 nan 0.000 0.409 158 L N 2.991 124.153 121.223 -0.102 0.000 2.043 158 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 158 L C 2.133 178.886 176.870 -0.194 0.000 1.075 158 L CA 2.300 57.188 54.840 0.079 0.000 0.752 158 L CB -0.495 41.736 42.059 0.286 0.000 0.891 158 L HN 0.758 nan 8.230 nan 0.000 0.432 159 Y N -1.281 118.786 120.300 -0.388 0.000 2.516 159 Y HA 0.159 4.709 4.550 -0.000 0.000 0.291 159 Y C 1.210 176.713 175.900 -0.661 0.000 1.131 159 Y CA -0.527 56.866 58.100 -1.179 0.000 1.281 159 Y CB -1.625 36.287 38.460 -0.913 0.000 1.013 159 Y HN 0.217 nan 8.280 nan 0.000 0.554 160 Q N 2.271 121.752 119.800 -0.531 0.000 2.326 160 Q HA -0.122 4.218 4.340 -0.000 0.000 0.314 160 Q C 0.293 176.240 176.000 -0.088 0.000 1.091 160 Q CA 0.862 56.532 55.803 -0.221 0.000 0.974 160 Q CB -0.022 28.581 28.738 -0.224 0.000 1.220 160 Q HN 0.523 nan 8.270 nan 0.000 0.398 161 N N 2.322 121.011 118.700 -0.018 0.000 2.714 161 N HA -0.244 4.496 4.740 -0.000 0.000 0.253 161 N C -1.203 174.335 175.510 0.047 0.000 1.024 161 N CA 1.182 54.244 53.050 0.020 0.000 0.726 161 N CB -1.264 37.237 38.487 0.024 0.000 0.908 161 N HN 0.842 nan 8.380 nan 0.000 0.542 162 D N -0.033 120.397 120.400 0.051 0.000 2.740 162 D HA -0.265 4.375 4.640 -0.000 0.000 0.231 162 D C -0.310 176.162 176.300 0.287 0.000 1.194 162 D CA 1.587 55.683 54.000 0.159 0.000 0.673 162 D CB -1.608 39.291 40.800 0.165 0.000 0.995 162 D HN 0.572 nan 8.370 nan 0.000 0.411 163 F N -2.075 117.944 119.950 0.115 0.000 3.071 163 F HA -0.294 4.233 4.527 -0.000 0.000 0.295 163 F C 1.695 177.535 175.800 0.066 0.000 0.919 163 F CA 0.944 59.005 58.000 0.103 0.000 1.050 163 F CB -1.890 37.168 39.000 0.096 0.000 1.040 163 F HN 0.333 nan 8.300 nan 0.000 0.692 164 Q N 0.607 120.503 119.800 0.160 0.000 2.096 164 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 164 Q C 2.007 178.070 176.000 0.104 0.000 0.982 164 Q CA 2.414 58.286 55.803 0.117 0.000 0.850 164 Q CB -0.344 28.448 28.738 0.090 0.000 0.901 164 Q HN 0.609 nan 8.270 nan 0.000 0.422 165 F N -0.270 119.665 119.950 -0.026 0.000 2.171 165 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 165 F C 1.638 177.394 175.800 -0.073 0.000 1.090 165 F CA 1.159 59.086 58.000 -0.123 0.000 1.293 165 F CB -0.454 38.281 39.000 -0.442 0.000 1.013 165 F HN 0.265 nan 8.300 nan 0.000 0.486 166 L N 0.872 122.021 121.223 -0.123 0.000 2.056 166 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 166 L C 2.305 179.086 176.870 -0.148 0.000 1.078 166 L CA 1.789 56.537 54.840 -0.153 0.000 0.749 166 L CB -0.883 41.246 42.059 0.117 0.000 0.901 166 L HN 0.040 nan 8.230 nan 0.000 0.433 167 K N -0.408 119.962 120.400 -0.050 0.000 2.020 167 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 167 K C 1.782 178.323 176.600 -0.098 0.000 1.050 167 K CA 1.826 58.086 56.287 -0.046 0.000 0.929 167 K CB -0.369 32.137 32.500 0.009 0.000 0.714 167 K HN 0.362 nan 8.250 nan 0.000 0.443 168 D N 0.380 120.698 120.400 -0.137 0.000 2.117 168 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 168 D C 2.009 178.177 176.300 -0.219 0.000 0.987 168 D CA 0.971 54.883 54.000 -0.148 0.000 0.829 168 D CB -0.334 40.392 40.800 -0.124 0.000 0.961 168 D HN -0.039 nan 8.370 nan 0.000 0.460 169 V N 1.113 120.788 119.914 -0.398 0.000 2.295 169 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 169 V C 2.667 178.653 176.094 -0.181 0.000 1.049 169 V CA 1.184 63.272 62.300 -0.353 0.000 1.024 169 V CB -0.483 31.033 31.823 -0.512 0.000 0.648 169 V HN 0.172 nan 8.190 nan 0.000 0.447 170 L N 0.269 121.405 121.223 -0.145 0.000 2.131 170 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 170 L C 2.704 179.541 176.870 -0.056 0.000 1.092 170 L CA 1.901 56.696 54.840 -0.074 0.000 0.759 170 L CB -0.562 41.467 42.059 -0.051 0.000 0.903 170 L HN 0.558 nan 8.230 nan 0.000 0.435 171 Q N -0.867 118.895 119.800 -0.063 0.000 2.378 171 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 171 Q C 1.935 177.912 176.000 -0.038 0.000 0.954 171 Q CA 1.280 57.059 55.803 -0.041 0.000 0.901 171 Q CB -0.187 28.532 28.738 -0.033 0.000 0.981 171 Q HN 0.432 nan 8.270 nan 0.000 0.483 172 S N -0.195 115.474 115.700 -0.051 0.000 2.524 172 S HA 0.194 4.664 4.470 -0.000 0.000 0.216 172 S C 0.652 175.235 174.600 -0.027 0.000 0.987 172 S CA -0.023 58.155 58.200 -0.037 0.000 0.909 172 S CB 0.139 63.314 63.200 -0.042 0.000 0.781 172 S HN 0.395 nan 8.310 nan 0.000 0.521 173 V N -2.330 117.566 119.914 -0.031 0.000 3.078 173 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 173 V C -0.709 175.375 176.094 -0.017 0.000 1.138 173 V CA -0.816 61.472 62.300 -0.020 0.000 1.007 173 V CB 1.941 33.752 31.823 -0.019 0.000 1.045 173 V HN -0.023 nan 8.190 nan 0.000 0.432 174 D N 0.985 121.377 120.400 -0.013 0.000 2.392 174 D HA 0.340 4.980 4.640 -0.000 0.000 0.206 174 D C 1.223 177.511 176.300 -0.020 0.000 1.046 174 D CA 1.000 54.993 54.000 -0.013 0.000 0.865 174 D CB 0.964 41.757 40.800 -0.012 0.000 0.969 174 D HN 1.024 nan 8.370 nan 0.000 0.509 175 A N 1.446 124.251 122.820 -0.024 0.000 2.583 175 A HA -0.088 4.232 4.320 -0.000 0.000 0.231 175 A C 0.411 177.971 177.584 -0.040 0.000 1.065 175 A CA 0.223 52.234 52.037 -0.043 0.000 0.760 175 A CB 0.018 19.005 19.000 -0.022 0.000 1.001 175 A HN 0.027 nan 8.150 nan 0.000 0.509 176 K N 0.670 121.018 120.400 -0.088 0.000 2.453 176 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 176 K C -0.756 175.888 176.600 0.074 0.000 1.045 176 K CA 0.017 56.278 56.287 -0.043 0.000 1.059 176 K CB 0.160 32.531 32.500 -0.215 0.000 0.901 176 K HN 0.346 nan 8.250 nan 0.000 0.475 177 V N 5.725 125.699 119.914 0.099 0.000 2.427 177 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 177 V C 0.165 176.337 176.094 0.130 0.000 1.034 177 V CA -0.725 61.627 62.300 0.087 0.000 0.893 177 V CB 1.250 33.092 31.823 0.033 0.000 0.982 177 V HN 0.596 nan 8.190 nan 0.000 0.452 178 I N 3.999 124.641 120.570 0.120 0.000 2.362 178 I HA 0.561 4.731 4.170 -0.000 0.000 0.289 178 I C 0.466 176.648 176.117 0.108 0.000 0.994 178 I CA -0.586 60.783 61.300 0.115 0.000 1.158 178 I CB 1.757 39.816 38.000 0.097 0.000 1.315 178 I HN 0.665 nan 8.210 nan 0.000 0.451 179 A N 6.149 129.037 122.820 0.112 0.000 2.354 179 A HA 0.448 4.768 4.320 -0.000 0.000 0.281 179 A C -0.176 177.497 177.584 0.148 0.000 1.174 179 A CA -0.042 52.079 52.037 0.140 0.000 0.828 179 A CB 0.367 19.441 19.000 0.122 0.000 1.099 179 A HN 0.806 nan 8.150 nan 0.000 0.516 180 E N 1.822 122.124 120.200 0.169 0.000 2.290 180 E HA 0.542 4.891 4.350 -0.000 0.000 0.274 180 E C -0.522 176.186 176.600 0.181 0.000 0.889 180 E CA -0.174 56.312 56.400 0.144 0.000 0.760 180 E CB 1.742 31.498 29.700 0.095 0.000 1.206 180 E HN 1.708 nan 8.360 nan 0.000 0.419 181 G N 3.513 112.414 108.800 0.169 0.000 3.306 181 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.672 181 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.672 181 G C -0.132 174.923 174.900 0.259 0.000 1.212 181 G CA -0.266 44.952 45.100 0.197 0.000 1.150 181 G HN 0.824 nan 8.290 nan 0.000 0.509 182 N N -2.239 116.601 118.700 0.232 0.000 2.708 182 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 182 N C 0.604 176.297 175.510 0.305 0.000 1.123 182 N CA 0.983 54.200 53.050 0.278 0.000 0.739 182 N CB -0.828 37.886 38.487 0.378 0.000 1.113 182 N HN 1.062 nan 8.380 nan 0.000 0.561 183 V N 1.875 121.950 119.914 0.268 0.000 2.382 183 V HA 0.004 4.124 4.120 -0.000 0.000 0.250 183 V C 1.666 177.852 176.094 0.153 0.000 1.069 183 V CA 0.812 63.263 62.300 0.251 0.000 1.130 183 V CB -0.618 31.339 31.823 0.223 0.000 1.165 183 V HN 0.400 nan 8.190 nan 0.000 0.483 184 I N 1.960 122.608 120.570 0.131 0.000 4.070 184 I HA 0.295 4.465 4.170 -0.000 0.000 0.328 184 I C 0.837 176.985 176.117 0.051 0.000 1.298 184 I CA 0.178 61.521 61.300 0.072 0.000 1.173 184 I CB 0.708 38.736 38.000 0.046 0.000 1.051 184 I HN 0.578 nan 8.210 nan 0.000 0.409 185 T N -2.916 111.680 114.554 0.070 0.000 2.907 185 T HA 0.542 4.892 4.350 -0.000 0.000 0.292 185 T C -2.083 172.678 174.700 0.101 0.000 1.043 185 T CA -1.597 60.538 62.100 0.059 0.000 1.003 185 T CB 1.679 70.565 68.868 0.031 0.000 1.084 185 T HN -0.251 nan 8.240 nan 0.000 0.483 186 P HA -0.059 nan 4.420 nan 0.000 0.217 186 P C 0.238 177.617 177.300 0.132 0.000 1.151 186 P CA 1.117 64.304 63.100 0.144 0.000 0.849 186 P CB -0.057 31.702 31.700 0.097 0.000 0.787 190 K N 1.528 121.798 120.400 -0.217 0.000 2.020 190 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 190 K C 2.151 178.599 176.600 -0.254 0.000 1.050 190 K CA 2.336 58.444 56.287 -0.298 0.000 0.929 190 K CB -0.345 32.068 32.500 -0.145 0.000 0.714 190 K HN 0.269 nan 8.250 nan 0.000 0.443 191 R N 0.726 121.109 120.500 -0.195 0.000 2.094 191 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 191 R C 0.824 176.907 176.300 -0.361 0.000 1.137 191 R CA 1.684 57.639 56.100 -0.241 0.000 0.943 191 R CB -0.965 29.215 30.300 -0.199 0.000 0.850 191 R HN 0.238 nan 8.270 nan 0.000 0.433 195 L N 0.757 121.916 121.223 -0.107 0.000 2.551 195 L HA 0.270 4.610 4.340 -0.000 0.000 0.228 195 L C 1.383 178.227 176.870 -0.042 0.000 1.153 195 L CA 1.296 56.093 54.840 -0.073 0.000 0.851 195 L CB -0.132 41.873 42.059 -0.090 0.000 0.959 195 L HN 0.370 nan 8.230 nan 0.000 0.451 196 G N 0.131 108.911 108.800 -0.034 0.000 2.138 196 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.193 196 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.193 196 G C 0.306 175.237 174.900 0.053 0.000 0.998 196 G CA -0.017 45.091 45.100 0.012 0.000 0.668 196 G HN 0.187 nan 8.290 nan 0.000 0.516 197 V N -1.955 117.981 119.914 0.036 0.000 3.096 197 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 197 V C 1.651 177.829 176.094 0.141 0.000 1.088 197 V CA 1.034 63.382 62.300 0.079 0.000 1.129 197 V CB 1.192 33.051 31.823 0.059 0.000 1.014 197 V HN 0.409 nan 8.190 nan 0.000 0.486 198 H N 1.977 121.068 119.070 0.036 0.000 2.307 198 H HA 0.168 4.724 4.556 -0.000 0.000 0.303 198 H C 0.678 175.996 175.328 -0.018 0.000 1.073 198 H CA 1.949 57.949 56.048 -0.080 0.000 1.338 198 H CB 0.122 29.834 29.762 -0.083 0.000 1.389 198 H HN 0.840 nan 8.280 nan 0.000 0.503 199 C N -1.189 118.135 119.300 0.040 0.000 3.044 199 C HA 0.658 5.118 4.460 -0.000 0.000 0.315 199 C C -0.417 174.643 174.990 0.116 0.000 1.320 199 C CA -0.740 58.302 59.018 0.040 0.000 1.582 199 C CB 1.672 29.426 27.740 0.023 0.000 2.039 199 C HN 0.507 nan 8.230 nan 0.000 0.466 200 S N 0.026 115.819 115.700 0.156 0.000 2.536 200 S HA 0.802 5.272 4.470 -0.000 0.000 0.298 200 S C -1.310 173.302 174.600 0.019 0.000 1.083 200 S CA -0.332 57.949 58.200 0.134 0.000 0.995 200 S CB 1.131 64.504 63.200 0.287 0.000 1.058 200 S HN 0.531 nan 8.310 nan 0.000 0.488 201 V N 4.272 124.199 119.914 0.021 0.000 2.398 201 V HA 0.568 4.688 4.120 -0.000 0.000 0.286 201 V C -0.510 175.576 176.094 -0.014 0.000 1.026 201 V CA -0.597 61.694 62.300 -0.014 0.000 0.868 201 V CB 1.460 33.284 31.823 0.001 0.000 0.982 201 V HN 0.695 nan 8.190 nan 0.000 0.443 202 V N 4.231 124.110 119.914 -0.057 0.000 2.448 202 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 202 V C 0.750 176.828 176.094 -0.027 0.000 1.025 202 V CA 0.467 62.742 62.300 -0.042 0.000 0.859 202 V CB 1.325 33.091 31.823 -0.096 0.000 0.988 202 V HN 0.959 nan 8.190 nan 0.000 0.431 203 G N 3.077 111.875 108.800 -0.003 0.000 2.534 203 G HA2 0.252 4.212 3.960 -0.000 0.000 0.220 203 G HA3 0.252 4.212 3.960 -0.000 0.000 0.220 203 G C 1.394 176.299 174.900 0.008 0.000 1.699 203 G CA 0.698 45.797 45.100 -0.002 0.000 0.769 203 G HN 0.858 nan 8.290 nan 0.000 0.632 204 G N 1.134 109.945 108.800 0.019 0.000 2.450 204 G HA2 0.059 4.019 3.960 -0.000 0.000 0.220 204 G HA3 0.059 4.019 3.960 -0.000 0.000 0.220 204 G C 1.864 176.785 174.900 0.035 0.000 1.130 204 G CA 1.716 46.833 45.100 0.029 0.000 0.760 204 G HN 0.791 nan 8.290 nan 0.000 0.557 205 A N -0.375 122.467 122.820 0.035 0.000 2.168 205 A HA 0.335 4.655 4.320 -0.000 0.000 0.215 205 A C 2.144 179.745 177.584 0.029 0.000 1.152 205 A CA 0.823 52.884 52.037 0.039 0.000 0.716 205 A CB -0.110 18.912 19.000 0.037 0.000 0.794 205 A HN 0.433 nan 8.150 nan 0.000 0.465 206 I N -2.011 118.567 120.570 0.013 0.000 3.673 206 I HA -0.017 4.153 4.170 -0.000 0.000 0.281 206 I C 1.982 178.102 176.117 0.005 0.000 1.182 206 I CA 1.323 62.624 61.300 0.002 0.000 1.391 206 I CB 0.334 38.322 38.000 -0.020 0.000 1.383 206 I HN 0.330 nan 8.210 nan 0.000 0.456 207 T N -1.748 112.809 114.554 0.005 0.000 3.085 207 T HA 0.305 4.655 4.350 -0.000 0.000 0.264 207 T C 0.726 175.434 174.700 0.013 0.000 1.019 207 T CA -0.319 61.784 62.100 0.004 0.000 0.910 207 T CB -0.037 68.830 68.868 -0.001 0.000 1.059 207 T HN 0.055 nan 8.240 nan 0.000 0.542 208 R N 2.141 122.653 120.500 0.020 0.000 2.505 208 R HA 0.290 4.630 4.340 -0.000 0.000 0.284 208 R C -2.020 174.298 176.300 0.030 0.000 1.324 208 R CA -1.943 54.172 56.100 0.025 0.000 1.432 208 R CB 1.066 31.382 30.300 0.027 0.000 1.107 208 R HN 0.168 nan 8.270 nan 0.000 0.587 209 P HA -0.243 nan 4.420 nan 0.000 0.219 209 P C 0.979 178.295 177.300 0.025 0.000 1.146 209 P CA 1.214 64.325 63.100 0.019 0.000 0.808 209 P CB 0.418 32.120 31.700 0.003 0.000 0.779 210 K N 0.694 121.110 120.400 0.026 0.000 2.057 210 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 210 K C 2.077 178.704 176.600 0.044 0.000 1.049 210 K CA 1.465 57.770 56.287 0.029 0.000 0.931 210 K CB -0.153 32.362 32.500 0.024 0.000 0.714 210 K HN 0.091 nan 8.250 nan 0.000 0.440 211 E N 0.211 120.439 120.200 0.047 0.000 2.107 211 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 211 E C 1.975 178.626 176.600 0.085 0.000 0.982 211 E CA 0.810 57.245 56.400 0.059 0.000 0.809 211 E CB 0.012 29.743 29.700 0.052 0.000 0.756 211 E HN 0.265 nan 8.360 nan 0.000 0.459 212 I N 1.317 121.945 120.570 0.098 0.000 2.202 212 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 212 I C 2.379 178.644 176.117 0.247 0.000 1.091 212 I CA 1.387 62.788 61.300 0.169 0.000 1.368 212 I CB -1.698 36.398 38.000 0.161 0.000 1.058 212 I HN 0.034 nan 8.210 nan 0.000 0.410 213 T N 1.355 115.990 114.554 0.136 0.000 2.653 213 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 213 T C 1.941 176.736 174.700 0.158 0.000 1.035 213 T CA 1.725 63.891 62.100 0.109 0.000 1.154 213 T CB -0.238 68.647 68.868 0.028 0.000 0.862 213 T HN 0.338 nan 8.240 nan 0.000 0.441 214 K N 0.461 120.929 120.400 0.113 0.000 2.097 214 K HA -0.046 4.273 4.320 -0.000 0.000 0.206 214 K C 2.598 179.259 176.600 0.102 0.000 1.049 214 K CA 1.078 57.419 56.287 0.091 0.000 0.933 214 K CB -0.136 32.402 32.500 0.062 0.000 0.717 214 K HN 0.234 nan 8.250 nan 0.000 0.442 215 R N -0.330 120.241 120.500 0.118 0.000 2.092 215 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 215 R C 2.050 178.359 176.300 0.015 0.000 1.119 215 R CA 1.298 57.426 56.100 0.047 0.000 0.970 215 R CB -0.207 30.100 30.300 0.010 0.000 0.864 215 R HN 0.112 nan 8.270 nan 0.000 0.440 216 F N -0.261 119.691 119.950 0.005 0.000 2.113 216 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 216 F C 2.316 178.118 175.800 0.003 0.000 1.103 216 F CA 1.089 59.091 58.000 0.003 0.000 1.248 216 F CB -0.495 38.507 39.000 0.004 0.000 0.999 216 F HN -0.237 nan 8.300 nan 0.000 0.475 217 V N 0.516 120.556 119.914 0.210 0.000 2.490 217 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 217 V C 2.131 178.266 176.094 0.068 0.000 1.061 217 V CA 2.099 64.469 62.300 0.117 0.000 1.064 217 V CB -1.015 30.859 31.823 0.085 0.000 0.670 217 V HN 0.474 nan 8.190 nan 0.000 0.461 218 Q N 1.063 120.894 119.800 0.052 0.000 2.378 218 Q HA 0.030 4.370 4.340 -0.000 0.000 0.205 218 Q C 1.212 177.217 176.000 0.008 0.000 0.954 218 Q CA 0.805 56.623 55.803 0.025 0.000 0.901 218 Q CB -0.755 27.994 28.738 0.018 0.000 0.981 218 Q HN 0.582 nan 8.270 nan 0.000 0.483 221 E N 0.000 120.207 120.200 0.012 0.000 2.725 221 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 221 E CA 0.000 56.405 56.400 0.008 0.000 0.976 221 E CB 0.000 29.706 29.700 0.009 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440