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 1tp9_1_D DATA FIRST_RESID 2 DATA SEQUENCE APIAVGDVLP DGKLAYFDEQ DQLQEVSVHS LVAGKKVILF GVPGAFTPTC DATA SEQUENCE SLKHVPGFIE KAGELKSKGV TEILCISVND PFVMKAWAKS YPENKHVKFL DATA SEQUENCE ADGSATYTHA LGLELDLQEK GLGTRSRRFA LLVDDLKVKA ANIEGGGEFT DATA SEQUENCE VSSAEDILKD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.544 177.584 -0.067 0.000 1.274 2 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 3 P HA 0.467 nan 4.420 nan 0.000 0.271 3 P C 0.133 177.369 177.300 -0.105 0.000 1.218 3 P CA -0.354 62.682 63.100 -0.108 0.000 0.780 3 P CB 0.322 31.963 31.700 -0.098 0.000 0.901 4 I N 1.258 121.742 120.570 -0.145 0.000 2.948 4 I HA 0.192 4.364 4.170 0.003 0.000 0.303 4 I C 0.054 176.120 176.117 -0.084 0.000 1.224 4 I CA 0.956 62.183 61.300 -0.121 0.000 1.442 4 I CB -0.183 37.716 38.000 -0.169 0.000 1.328 4 I HN 0.543 nan 8.210 nan 0.000 0.578 5 A N 5.962 128.752 122.820 -0.050 0.000 2.569 5 A HA 0.696 5.018 4.320 0.003 0.000 0.290 5 A C -0.926 176.651 177.584 -0.011 0.000 1.136 5 A CA -0.741 51.279 52.037 -0.028 0.000 0.710 5 A CB 0.864 19.849 19.000 -0.024 0.000 1.303 5 A HN 0.483 nan 8.150 nan 0.000 0.413 6 V N 1.017 120.930 119.914 -0.001 0.000 2.599 6 V HA 0.415 4.537 4.120 0.003 0.000 0.300 6 V C 1.609 177.706 176.094 0.004 0.000 1.034 6 V CA 1.972 64.275 62.300 0.006 0.000 1.115 6 V CB 0.302 32.131 31.823 0.010 0.000 0.934 6 V HN 2.264 nan 8.190 nan 0.000 0.485 7 G N 3.617 112.421 108.800 0.006 0.000 2.217 7 G HA2 -0.194 3.768 3.960 0.003 0.000 0.246 7 G HA3 -0.194 3.768 3.960 0.003 0.000 0.246 7 G C -0.024 174.879 174.900 0.005 0.000 0.990 7 G CA 0.094 45.197 45.100 0.005 0.000 0.627 7 G HN 0.670 nan 8.290 nan 0.000 0.522 8 D N 0.050 120.452 120.400 0.004 0.000 2.339 8 D HA 0.449 5.091 4.640 0.003 0.000 0.245 8 D C 0.650 176.960 176.300 0.016 0.000 1.115 8 D CA -0.184 53.819 54.000 0.005 0.000 0.917 8 D CB 1.877 42.674 40.800 -0.005 0.000 1.192 8 D HN 0.255 nan 8.370 nan 0.000 0.428 9 V N 2.370 122.299 119.914 0.025 0.000 2.686 9 V HA 0.068 4.190 4.120 0.003 0.000 0.295 9 V C -0.132 176.005 176.094 0.072 0.000 1.055 9 V CA -0.507 61.819 62.300 0.044 0.000 1.050 9 V CB 1.119 32.974 31.823 0.055 0.000 0.984 9 V HN 0.366 nan 8.190 nan 0.000 0.482 10 L N 10.360 131.645 121.223 0.103 0.000 2.410 10 L HA 0.448 4.790 4.340 0.003 0.000 0.273 10 L C -2.034 175.000 176.870 0.273 0.000 1.144 10 L CA -0.878 54.058 54.840 0.160 0.000 0.863 10 L CB 0.806 42.970 42.059 0.175 0.000 1.140 10 L HN 0.532 nan 8.230 nan 0.000 0.463 11 P HA 0.108 nan 4.420 nan 0.000 0.275 11 P C -0.965 176.422 177.300 0.145 0.000 1.228 11 P CA -0.399 62.793 63.100 0.152 0.000 0.786 11 P CB 0.593 32.319 31.700 0.045 0.000 0.927 12 D N 0.208 120.464 120.400 -0.241 0.000 2.360 12 D HA 0.490 5.132 4.640 0.003 0.000 0.242 12 D C 0.514 176.783 176.300 -0.052 0.000 1.184 12 D CA 0.608 54.306 54.000 -0.503 0.000 0.930 12 D CB 0.626 40.995 40.800 -0.718 0.000 1.161 12 D HN 0.572 nan 8.370 nan 0.000 0.447 13 G N 0.847 109.577 108.800 -0.117 0.000 2.489 13 G HA2 0.432 4.394 3.960 0.003 0.000 0.305 13 G HA3 0.432 4.394 3.960 0.003 0.000 0.305 13 G C -1.558 173.257 174.900 -0.141 0.000 1.311 13 G CA -0.673 44.398 45.100 -0.049 0.000 0.813 13 G HN 0.310 nan 8.290 nan 0.000 0.480 14 K N 0.224 120.562 120.400 -0.102 0.000 2.345 14 K HA 0.713 5.035 4.320 0.003 0.000 0.255 14 K C -0.967 175.574 176.600 -0.098 0.000 0.934 14 K CA -0.448 55.785 56.287 -0.090 0.000 0.801 14 K CB 1.946 34.423 32.500 -0.038 0.000 1.137 14 K HN 0.433 nan 8.250 nan 0.000 0.424 15 L N 0.905 122.072 121.223 -0.093 0.000 2.350 15 L HA 0.777 5.118 4.340 0.003 0.000 0.260 15 L C -0.542 176.341 176.870 0.022 0.000 1.015 15 L CA -1.231 53.577 54.840 -0.054 0.000 0.821 15 L CB 2.253 44.240 42.059 -0.120 0.000 1.370 15 L HN 0.653 nan 8.230 nan 0.000 0.416 16 A N 1.339 124.191 122.820 0.054 0.000 2.401 16 A HA 0.920 5.242 4.320 0.003 0.000 0.310 16 A C -1.720 175.969 177.584 0.175 0.000 1.075 16 A CA -0.376 51.692 52.037 0.051 0.000 0.746 16 A CB 1.611 20.586 19.000 -0.042 0.000 1.277 16 A HN 0.697 nan 8.150 nan 0.000 0.425 17 Y N -1.623 118.590 120.300 -0.146 0.000 2.604 17 Y HA 0.686 5.237 4.550 0.003 0.000 0.331 17 Y C -1.884 173.904 175.900 -0.187 0.000 1.158 17 Y CA -2.150 55.901 58.100 -0.082 0.000 1.056 17 Y CB 0.412 38.870 38.460 -0.004 0.000 1.330 17 Y HN 0.458 nan 8.280 nan 0.000 0.457 18 F N 3.764 123.676 119.950 -0.064 0.000 2.424 18 F HA 0.304 4.833 4.527 0.003 0.000 0.356 18 F C 0.597 176.371 175.800 -0.043 0.000 1.110 18 F CA -0.151 57.763 58.000 -0.143 0.000 1.161 18 F CB 0.648 39.588 39.000 -0.100 0.000 1.115 18 F HN 0.702 nan 8.300 nan 0.000 0.507 19 D N 1.478 121.860 120.400 -0.030 0.000 2.380 19 D HA 0.005 4.647 4.640 0.003 0.000 0.254 19 D C 0.687 177.059 176.300 0.119 0.000 1.288 19 D CA -0.224 53.814 54.000 0.063 0.000 1.008 19 D CB 0.414 41.187 40.800 -0.046 0.000 1.099 19 D HN 0.597 nan 8.370 nan 0.000 0.537 20 E N -1.604 118.656 120.200 0.100 0.000 2.347 20 E HA -0.129 4.223 4.350 0.003 0.000 0.196 20 E C 1.144 177.780 176.600 0.060 0.000 1.008 20 E CA 0.708 57.156 56.400 0.079 0.000 0.852 20 E CB -0.002 29.737 29.700 0.065 0.000 0.783 20 E HN 0.339 nan 8.360 nan 0.000 0.505 21 Q N 0.113 119.945 119.800 0.053 0.000 2.280 21 Q HA 0.037 4.379 4.340 0.003 0.000 0.202 21 Q C -0.387 175.655 176.000 0.069 0.000 0.903 21 Q CA 0.250 56.080 55.803 0.046 0.000 0.948 21 Q CB 0.521 29.276 28.738 0.027 0.000 1.058 21 Q HN 0.117 nan 8.270 nan 0.000 0.493 22 D N -0.699 119.770 120.400 0.115 0.000 3.041 22 D HA -0.150 4.492 4.640 0.003 0.000 0.220 22 D C -0.942 175.538 176.300 0.300 0.000 1.157 22 D CA 0.516 54.639 54.000 0.206 0.000 0.876 22 D CB -0.295 40.566 40.800 0.101 0.000 1.107 22 D HN 0.085 nan 8.370 nan 0.000 0.422 23 Q N 0.166 120.045 119.800 0.131 0.000 2.241 23 Q HA 0.458 4.800 4.340 0.003 0.000 0.254 23 Q C -0.102 175.698 176.000 -0.334 0.000 0.917 23 Q CA -0.905 54.883 55.803 -0.024 0.000 0.919 23 Q CB 1.598 30.294 28.738 -0.070 0.000 1.237 23 Q HN 0.377 nan 8.270 nan 0.000 0.434 24 L N 3.662 124.529 121.223 -0.592 0.000 2.361 24 L HA 0.130 4.472 4.340 0.003 0.000 0.278 24 L C -0.585 175.929 176.870 -0.593 0.000 1.113 24 L CA 0.438 54.671 54.840 -1.011 0.000 0.849 24 L CB 0.459 41.927 42.059 -0.986 0.000 1.155 24 L HN 0.356 nan 8.230 nan 0.000 0.452 25 Q N 4.765 124.173 119.800 -0.654 0.000 2.282 25 Q HA 0.384 4.726 4.340 0.003 0.000 0.260 25 Q C -0.934 174.864 176.000 -0.336 0.000 0.964 25 Q CA -0.196 55.307 55.803 -0.499 0.000 0.880 25 Q CB 1.951 30.239 28.738 -0.751 0.000 1.286 25 Q HN 0.647 nan 8.270 nan 0.000 0.445 26 E N 2.092 122.175 120.200 -0.194 0.000 2.182 26 E HA 0.492 4.844 4.350 0.003 0.000 0.258 26 E C -1.095 175.470 176.600 -0.057 0.000 0.879 26 E CA -0.579 55.759 56.400 -0.102 0.000 0.754 26 E CB 1.183 30.828 29.700 -0.090 0.000 1.162 26 E HN 0.446 nan 8.360 nan 0.000 0.419 27 V N 0.855 120.762 119.914 -0.012 0.000 3.160 27 V HA 0.664 4.786 4.120 0.003 0.000 0.310 27 V C -0.206 175.874 176.094 -0.024 0.000 1.181 27 V CA -0.902 61.397 62.300 -0.002 0.000 1.047 27 V CB 1.461 33.310 31.823 0.042 0.000 1.068 27 V HN 0.618 nan 8.190 nan 0.000 0.441 28 S N 0.683 116.366 115.700 -0.028 0.000 2.584 28 S HA 0.411 4.883 4.470 0.003 0.000 0.273 28 S C 0.889 175.451 174.600 -0.063 0.000 1.311 28 S CA 0.129 58.295 58.200 -0.056 0.000 1.034 28 S CB 1.383 64.560 63.200 -0.038 0.000 0.939 28 S HN 1.083 nan 8.310 nan 0.000 0.513 29 V N 2.650 122.485 119.914 -0.131 0.000 2.295 29 V HA -0.155 3.967 4.120 0.003 0.000 0.246 29 V C 2.383 178.519 176.094 0.070 0.000 1.049 29 V CA 2.063 64.293 62.300 -0.117 0.000 1.024 29 V CB -1.346 30.321 31.823 -0.261 0.000 0.648 29 V HN 0.928 nan 8.190 nan 0.000 0.447 30 H N 0.729 119.776 119.070 -0.038 0.000 2.387 30 H HA -0.105 4.453 4.556 0.003 0.000 0.299 30 H C 2.618 177.935 175.328 -0.018 0.000 1.099 30 H CA 1.641 57.681 56.048 -0.014 0.000 1.315 30 H CB -0.675 29.088 29.762 0.001 0.000 1.380 30 H HN 0.629 nan 8.280 nan 0.000 0.513 31 S N 0.038 115.798 115.700 0.101 0.000 2.402 31 S HA -0.106 4.366 4.470 0.003 0.000 0.229 31 S C 2.121 176.737 174.600 0.027 0.000 1.021 31 S CA 1.049 59.278 58.200 0.049 0.000 0.974 31 S CB -0.465 62.754 63.200 0.031 0.000 0.800 31 S HN 0.252 nan 8.310 nan 0.000 0.484 32 L N 1.765 122.997 121.223 0.015 0.000 2.240 32 L HA 0.287 4.629 4.340 0.003 0.000 0.211 32 L C 1.931 178.792 176.870 -0.015 0.000 1.106 32 L CA 1.371 56.204 54.840 -0.011 0.000 0.793 32 L CB 0.072 42.101 42.059 -0.050 0.000 0.927 32 L HN 0.478 nan 8.230 nan 0.000 0.446 33 V N -4.566 115.348 119.914 0.000 0.000 3.411 33 V HA 0.584 4.706 4.120 0.003 0.000 0.287 33 V C 0.987 177.068 176.094 -0.022 0.000 1.543 33 V CA -0.104 62.191 62.300 -0.007 0.000 1.028 33 V CB -0.823 31.001 31.823 0.002 0.000 0.840 33 V HN 0.200 nan 8.190 nan 0.000 0.435 34 A N 1.152 123.953 122.820 -0.031 0.000 2.531 34 A HA 0.488 4.810 4.320 0.003 0.000 0.236 34 A C 1.720 179.280 177.584 -0.040 0.000 1.062 34 A CA 1.033 53.030 52.037 -0.068 0.000 0.760 34 A CB -0.693 18.267 19.000 -0.068 0.000 0.995 34 A HN 2.123 nan 8.150 nan 0.000 0.501 35 G N 1.164 109.937 108.800 -0.045 0.000 2.184 35 G HA2 -0.236 3.726 3.960 0.003 0.000 0.264 35 G HA3 -0.236 3.726 3.960 0.003 0.000 0.264 35 G C 0.169 175.058 174.900 -0.019 0.000 0.975 35 G CA 1.033 46.116 45.100 -0.028 0.000 0.642 35 G HN 0.939 nan 8.290 nan 0.000 0.536 36 K N -0.646 119.743 120.400 -0.018 0.000 2.444 36 K HA 0.588 4.910 4.320 0.003 0.000 0.252 36 K C -0.644 175.954 176.600 -0.004 0.000 0.993 36 K CA -1.032 55.250 56.287 -0.009 0.000 0.847 36 K CB 2.174 34.669 32.500 -0.009 0.000 1.340 36 K HN 0.067 nan 8.250 nan 0.000 0.446 37 K N 2.084 122.486 120.400 0.004 0.000 2.265 37 K HA 0.375 4.697 4.320 0.003 0.000 0.267 37 K C -0.847 175.764 176.600 0.019 0.000 0.994 37 K CA -0.502 55.792 56.287 0.013 0.000 0.860 37 K CB 1.083 33.592 32.500 0.015 0.000 1.099 37 K HN 0.536 nan 8.250 nan 0.000 0.448 38 V N 1.685 121.613 119.914 0.025 0.000 3.159 38 V HA 0.624 4.746 4.120 0.003 0.000 0.308 38 V C -0.886 175.235 176.094 0.044 0.000 1.190 38 V CA -1.074 61.241 62.300 0.025 0.000 1.037 38 V CB 1.751 33.579 31.823 0.007 0.000 1.060 38 V HN 0.691 nan 8.190 nan 0.000 0.437 39 I N 2.617 123.212 120.570 0.043 0.000 2.404 39 I HA 0.553 4.725 4.170 0.003 0.000 0.293 39 I C -1.127 174.995 176.117 0.009 0.000 0.992 39 I CA -0.708 60.627 61.300 0.057 0.000 1.149 39 I CB 1.867 39.920 38.000 0.089 0.000 1.315 39 I HN 0.590 nan 8.210 nan 0.000 0.446 40 L N 8.471 129.723 121.223 0.049 0.000 2.319 40 L HA 0.557 4.899 4.340 0.003 0.000 0.281 40 L C -1.049 175.823 176.870 0.004 0.000 1.005 40 L CA -0.257 54.586 54.840 0.004 0.000 0.828 40 L CB 1.022 43.159 42.059 0.130 0.000 1.227 40 L HN 0.412 nan 8.230 nan 0.000 0.415 41 F N 2.852 122.520 119.950 -0.470 0.000 2.495 41 F HA 0.950 5.479 4.527 0.003 0.000 0.327 41 F C 0.213 175.431 175.800 -0.970 0.000 1.103 41 F CA -1.022 56.532 58.000 -0.743 0.000 0.949 41 F CB 1.184 39.698 39.000 -0.810 0.000 1.142 41 F HN 0.571 nan 8.300 nan 0.000 0.457 42 G N 2.117 109.968 108.800 -1.581 0.000 2.389 42 G HA2 0.626 4.588 3.960 0.003 0.000 0.328 42 G HA3 0.626 4.588 3.960 0.003 0.000 0.328 42 G C -1.266 173.339 174.900 -0.491 0.000 1.133 42 G CA -0.688 43.724 45.100 -1.146 0.000 0.891 42 G HN 1.337 nan 8.290 nan 0.000 0.485 43 V N -0.281 119.493 119.914 -0.234 0.000 2.962 43 V HA 0.688 4.810 4.120 0.003 0.000 0.313 43 V C -2.045 174.056 176.094 0.012 0.000 1.099 43 V CA -2.124 60.149 62.300 -0.044 0.000 0.971 43 V CB 2.419 34.261 31.823 0.032 0.000 1.028 43 V HN 0.467 nan 8.190 nan 0.000 0.430 44 P HA 0.183 nan 4.420 nan 0.000 0.217 44 P C 0.671 177.962 177.300 -0.014 0.000 1.151 44 P CA 1.713 64.830 63.100 0.029 0.000 0.828 44 P CB 0.217 31.938 31.700 0.036 0.000 0.788 45 G N -1.201 107.558 108.800 -0.069 0.000 2.717 45 G HA2 0.488 4.450 3.960 0.003 0.000 0.300 45 G HA3 0.488 4.450 3.960 0.003 0.000 0.300 45 G C -1.115 173.512 174.900 -0.455 0.000 1.424 45 G CA -0.122 44.877 45.100 -0.169 0.000 1.033 45 G HN 0.195 nan 8.290 nan 0.000 0.577 46 A N 1.253 123.634 122.820 -0.732 0.000 2.561 46 A HA 0.529 4.851 4.320 0.003 0.000 0.234 46 A C 0.973 177.977 177.584 -0.966 0.000 1.055 46 A CA 1.208 52.230 52.037 -1.691 0.000 0.756 46 A CB -0.559 17.885 19.000 -0.927 0.000 0.986 46 A HN 1.768 nan 8.150 nan 0.000 0.505 47 F N -0.935 118.245 119.950 -1.284 0.000 2.705 47 F HA -0.265 4.264 4.527 0.003 0.000 0.413 47 F C 1.413 177.109 175.800 -0.172 0.000 0.588 47 F CA 1.490 59.237 58.000 -0.421 0.000 1.187 47 F CB -2.456 36.368 39.000 -0.293 0.000 1.737 47 F HN 0.917 nan 8.300 nan 0.000 0.285 48 T N -1.816 112.699 114.554 -0.066 0.000 2.882 48 T HA 0.449 4.801 4.350 0.003 0.000 0.287 48 T C -1.273 173.470 174.700 0.072 0.000 1.014 48 T CA -1.168 60.939 62.100 0.012 0.000 1.049 48 T CB 2.012 70.870 68.868 -0.018 0.000 1.001 48 T HN -0.207 nan 8.240 nan 0.000 0.525 49 P HA -0.066 nan 4.420 nan 0.000 0.213 49 P C 1.715 179.073 177.300 0.096 0.000 1.170 49 P CA 1.307 64.463 63.100 0.093 0.000 0.898 49 P CB -0.317 31.424 31.700 0.068 0.000 0.787 50 T N -0.926 113.656 114.554 0.048 0.000 2.746 50 T HA -0.159 4.193 4.350 0.003 0.000 0.267 50 T C 1.880 176.586 174.700 0.009 0.000 1.039 50 T CA 1.551 63.640 62.100 -0.019 0.000 1.142 50 T CB -1.344 67.456 68.868 -0.113 0.000 0.866 50 T HN 0.124 nan 8.240 nan 0.000 0.444 51 C N 1.321 120.683 119.300 0.104 0.000 2.413 51 C HA -0.042 4.420 4.460 0.003 0.000 0.276 51 C C 3.178 178.441 174.990 0.455 0.000 1.248 51 C CA 0.765 59.947 59.018 0.273 0.000 1.742 51 C CB -1.222 26.680 27.740 0.269 0.000 2.017 51 C HN 0.496 nan 8.230 nan 0.000 0.481 52 S N 0.115 116.089 115.700 0.456 0.000 2.439 52 S HA 0.154 4.626 4.470 0.003 0.000 0.224 52 S C 1.615 176.471 174.600 0.427 0.000 1.029 52 S CA 0.786 59.358 58.200 0.619 0.000 0.946 52 S CB -0.076 63.439 63.200 0.525 0.000 0.797 52 S HN 0.549 nan 8.310 nan 0.000 0.504 53 L N -0.130 121.257 121.223 0.272 0.000 2.537 53 L HA 0.261 4.603 4.340 0.003 0.000 0.224 53 L C 2.017 178.986 176.870 0.165 0.000 1.065 53 L CA 0.552 55.514 54.840 0.203 0.000 0.860 53 L CB 0.134 42.285 42.059 0.153 0.000 1.086 53 L HN 0.073 nan 8.230 nan 0.000 0.482 54 K N -1.658 118.832 120.400 0.150 0.000 2.363 54 K HA 0.086 4.408 4.320 0.003 0.000 0.215 54 K C 1.711 178.417 176.600 0.177 0.000 1.179 54 K CA 0.060 56.437 56.287 0.150 0.000 0.856 54 K CB 0.009 32.604 32.500 0.159 0.000 1.371 54 K HN 0.125 nan 8.250 nan 0.000 0.455 55 H N 0.978 120.038 119.070 -0.017 0.000 2.270 55 H HA -0.066 4.492 4.556 0.003 0.000 0.299 55 H C 2.066 177.444 175.328 0.084 0.000 1.077 55 H CA 1.399 57.468 56.048 0.035 0.000 1.294 55 H CB 0.385 30.108 29.762 -0.065 0.000 1.371 55 H HN -0.125 nan 8.280 nan 0.000 0.491 56 V N 0.986 121.030 119.914 0.216 0.000 2.307 56 V HA -0.139 3.983 4.120 0.003 0.000 0.245 56 V C -0.791 175.231 176.094 -0.119 0.000 1.045 56 V CA 1.643 63.950 62.300 0.010 0.000 1.024 56 V CB -0.993 30.661 31.823 -0.281 0.000 0.651 56 V HN 0.429 nan 8.190 nan 0.000 0.449 57 P HA -0.121 nan 4.420 nan 0.000 0.216 57 P C 1.729 178.994 177.300 -0.058 0.000 1.150 57 P CA 1.795 64.857 63.100 -0.063 0.000 0.837 57 P CB -0.321 31.409 31.700 0.050 0.000 0.786 58 G N -1.310 107.458 108.800 -0.053 0.000 2.440 58 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 58 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 58 G C 1.168 175.892 174.900 -0.294 0.000 1.154 58 G CA 0.510 45.508 45.100 -0.170 0.000 0.767 58 G HN 0.194 nan 8.290 nan 0.000 0.552 59 F N 0.292 120.093 119.950 -0.249 0.000 2.416 59 F HA 0.277 4.805 4.527 0.003 0.000 0.296 59 F C 2.484 178.170 175.800 -0.191 0.000 1.099 59 F CA 0.179 58.003 58.000 -0.293 0.000 1.427 59 F CB 0.023 38.684 39.000 -0.565 0.000 1.079 59 F HN 0.053 nan 8.300 nan 0.000 0.536 60 I N -0.198 120.355 120.570 -0.028 0.000 2.252 60 I HA -0.243 3.929 4.170 0.003 0.000 0.245 60 I C 2.124 178.197 176.117 -0.074 0.000 1.102 60 I CA 1.385 62.655 61.300 -0.049 0.000 1.385 60 I CB -0.371 37.581 38.000 -0.080 0.000 1.064 60 I HN 0.115 nan 8.210 nan 0.000 0.414 61 E N 0.814 120.963 120.200 -0.085 0.000 2.110 61 E HA -0.192 4.160 4.350 0.003 0.000 0.193 61 E C 1.587 178.118 176.600 -0.115 0.000 0.988 61 E CA 0.989 57.334 56.400 -0.091 0.000 0.804 61 E CB 0.062 29.710 29.700 -0.087 0.000 0.745 61 E HN 0.431 nan 8.360 nan 0.000 0.458 62 K N -0.150 120.168 120.400 -0.136 0.000 2.387 62 K HA 0.229 4.551 4.320 0.003 0.000 0.198 62 K C 1.598 178.135 176.600 -0.104 0.000 1.022 62 K CA 0.191 56.396 56.287 -0.136 0.000 1.128 62 K CB 0.781 33.164 32.500 -0.195 0.000 0.853 62 K HN -0.001 nan 8.250 nan 0.000 0.523 63 A N 1.447 124.198 122.820 -0.115 0.000 1.908 63 A HA -0.132 4.190 4.320 0.003 0.000 0.218 63 A C 2.265 179.746 177.584 -0.171 0.000 1.181 63 A CA 2.077 54.038 52.037 -0.126 0.000 0.627 63 A CB -0.973 17.887 19.000 -0.234 0.000 0.818 63 A HN 0.413 nan 8.150 nan 0.000 0.445 64 G N -0.654 108.011 108.800 -0.225 0.000 2.404 64 G HA2 -0.249 3.713 3.960 0.003 0.000 0.215 64 G HA3 -0.249 3.713 3.960 0.003 0.000 0.215 64 G C 1.472 176.335 174.900 -0.062 0.000 1.174 64 G CA 1.085 46.097 45.100 -0.146 0.000 0.780 64 G HN 0.676 nan 8.290 nan 0.000 0.537 65 E N 0.035 120.195 120.200 -0.066 0.000 2.058 65 E HA -0.116 4.236 4.350 0.003 0.000 0.194 65 E C 2.502 179.088 176.600 -0.023 0.000 0.997 65 E CA 0.858 57.231 56.400 -0.044 0.000 0.801 65 E CB -0.219 29.445 29.700 -0.059 0.000 0.746 65 E HN 0.461 nan 8.360 nan 0.000 0.450 66 L N 0.617 121.830 121.223 -0.016 0.000 2.093 66 L HA -0.145 4.197 4.340 0.003 0.000 0.208 66 L C 2.786 179.674 176.870 0.030 0.000 1.085 66 L CA 1.345 56.194 54.840 0.015 0.000 0.755 66 L CB -0.399 41.688 42.059 0.047 0.000 0.904 66 L HN 0.107 nan 8.230 nan 0.000 0.435 67 K N 0.420 120.843 120.400 0.038 0.000 2.057 67 K HA -0.205 4.117 4.320 0.003 0.000 0.207 67 K C 2.331 178.952 176.600 0.035 0.000 1.049 67 K CA 1.752 58.074 56.287 0.058 0.000 0.931 67 K CB -0.093 32.469 32.500 0.103 0.000 0.714 67 K HN 0.336 nan 8.250 nan 0.000 0.440 68 S N 0.257 115.969 115.700 0.020 0.000 2.442 68 S HA -0.099 4.373 4.470 0.003 0.000 0.236 68 S C 1.240 175.846 174.600 0.009 0.000 1.007 68 S CA 0.976 59.183 58.200 0.011 0.000 0.965 68 S CB -0.104 63.096 63.200 0.001 0.000 0.773 68 S HN 0.319 nan 8.310 nan 0.000 0.504 69 K N 0.467 120.873 120.400 0.010 0.000 2.440 69 K HA 0.387 4.709 4.320 0.003 0.000 0.206 69 K C 0.952 177.561 176.600 0.015 0.000 1.025 69 K CA 0.288 56.581 56.287 0.009 0.000 1.135 69 K CB 0.447 32.949 32.500 0.004 0.000 0.856 69 K HN 0.483 nan 8.250 nan 0.000 0.502 70 G N 0.653 109.465 108.800 0.020 0.000 2.179 70 G HA2 -0.210 3.752 3.960 0.003 0.000 0.220 70 G HA3 -0.210 3.752 3.960 0.003 0.000 0.220 70 G C -0.002 174.913 174.900 0.025 0.000 0.990 70 G CA -0.402 44.710 45.100 0.020 0.000 0.646 70 G HN 0.110 nan 8.290 nan 0.000 0.517 71 V N 2.720 122.654 119.914 0.034 0.000 2.372 71 V HA 0.434 4.556 4.120 0.003 0.000 0.261 71 V C 1.593 177.714 176.094 0.045 0.000 1.055 71 V CA 0.887 63.212 62.300 0.042 0.000 0.930 71 V CB 0.822 32.679 31.823 0.057 0.000 1.031 71 V HN 0.590 nan 8.190 nan 0.000 0.479 72 T N 0.753 115.325 114.554 0.030 0.000 3.086 72 T HA 0.249 4.601 4.350 0.003 0.000 0.250 72 T C 0.324 175.031 174.700 0.011 0.000 1.074 72 T CA -0.052 62.062 62.100 0.023 0.000 0.988 72 T CB 0.305 69.178 68.868 0.009 0.000 0.988 72 T HN 0.501 nan 8.240 nan 0.000 0.530 73 E N 0.363 120.569 120.200 0.010 0.000 2.321 73 E HA 0.601 4.953 4.350 0.003 0.000 0.278 73 E C -1.736 174.858 176.600 -0.011 0.000 0.902 73 E CA -0.628 55.763 56.400 -0.015 0.000 0.758 73 E CB 1.675 31.349 29.700 -0.042 0.000 1.213 73 E HN 0.339 nan 8.360 nan 0.000 0.426 74 I N 5.085 125.638 120.570 -0.027 0.000 2.439 74 I HA 0.374 4.546 4.170 0.003 0.000 0.283 74 I C -0.839 175.189 176.117 -0.149 0.000 1.023 74 I CA -0.674 60.604 61.300 -0.036 0.000 1.100 74 I CB 0.900 38.926 38.000 0.043 0.000 1.238 74 I HN 0.282 nan 8.210 nan 0.000 0.445 75 L N 6.060 127.150 121.223 -0.221 0.000 2.319 75 L HA 0.452 4.794 4.340 0.003 0.000 0.281 75 L C -0.373 176.068 176.870 -0.715 0.000 1.005 75 L CA -0.559 54.052 54.840 -0.382 0.000 0.828 75 L CB 2.037 43.932 42.059 -0.274 0.000 1.227 75 L HN 0.637 nan 8.230 nan 0.000 0.415 76 C N 5.966 124.672 119.300 -0.990 0.000 2.265 76 C HA 0.573 5.035 4.460 0.003 0.000 0.332 76 C C 0.176 174.711 174.990 -0.759 0.000 1.248 76 C CA -0.609 57.537 59.018 -1.454 0.000 1.727 76 C CB -0.353 26.436 27.740 -1.587 0.000 2.348 76 C HN 0.787 nan 8.230 nan 0.000 0.519 77 I N 5.653 125.856 120.570 -0.612 0.000 2.460 77 I HA 0.638 4.810 4.170 0.003 0.000 0.298 77 I C -0.130 175.897 176.117 -0.150 0.000 0.989 77 I CA 0.485 61.638 61.300 -0.244 0.000 1.173 77 I CB 1.657 39.609 38.000 -0.080 0.000 1.338 77 I HN 0.724 nan 8.210 nan 0.000 0.456 78 S N 4.570 120.265 115.700 -0.007 0.000 2.556 78 S HA 0.441 4.913 4.470 0.003 0.000 0.271 78 S C -1.000 173.644 174.600 0.073 0.000 1.135 78 S CA -0.626 57.596 58.200 0.037 0.000 0.858 78 S CB 1.752 64.994 63.200 0.070 0.000 1.114 78 S HN 0.392 nan 8.310 nan 0.000 0.468 79 V N 4.502 124.460 119.914 0.073 0.000 2.157 79 V HA 0.346 4.468 4.120 0.003 0.000 0.241 79 V C -0.253 175.881 176.094 0.067 0.000 1.349 79 V CA 0.074 62.424 62.300 0.083 0.000 1.319 79 V CB -1.442 30.436 31.823 0.091 0.000 1.421 79 V HN 0.725 nan 8.190 nan 0.000 0.501 80 N N 1.615 120.365 118.700 0.083 0.000 2.484 80 N HA 0.425 5.167 4.740 0.003 0.000 0.269 80 N C -1.100 174.485 175.510 0.125 0.000 1.237 80 N CA -0.967 52.139 53.050 0.094 0.000 0.838 80 N CB 2.006 40.548 38.487 0.091 0.000 1.593 80 N HN 0.631 nan 8.380 nan 0.000 0.485 81 D N -0.271 120.217 120.400 0.146 0.000 2.358 81 D HA 0.198 4.840 4.640 0.003 0.000 0.244 81 D C -1.757 174.664 176.300 0.203 0.000 1.163 81 D CA -1.312 52.796 54.000 0.179 0.000 0.945 81 D CB 0.722 41.656 40.800 0.224 0.000 1.152 81 D HN 0.222 nan 8.370 nan 0.000 0.451 82 P HA -0.091 nan 4.420 nan 0.000 0.226 82 P C 0.842 178.221 177.300 0.131 0.000 1.153 82 P CA 0.837 64.021 63.100 0.141 0.000 0.777 82 P CB -0.047 31.659 31.700 0.010 0.000 0.794 83 F N -0.161 119.945 119.950 0.261 0.000 2.163 83 F HA -0.107 4.421 4.527 0.003 0.000 0.297 83 F C 2.568 178.430 175.800 0.102 0.000 1.094 83 F CA 0.982 59.055 58.000 0.121 0.000 1.290 83 F CB -1.546 37.503 39.000 0.082 0.000 1.017 83 F HN -0.291 nan 8.300 nan 0.000 0.483 84 V N 0.033 120.131 119.914 0.307 0.000 2.295 84 V HA -0.313 3.809 4.120 0.003 0.000 0.246 84 V C 2.461 178.750 176.094 0.325 0.000 1.049 84 V CA 1.514 63.988 62.300 0.289 0.000 1.024 84 V CB -0.518 31.446 31.823 0.235 0.000 0.648 84 V HN 0.263 nan 8.190 nan 0.000 0.447 85 M N -0.219 119.550 119.600 0.281 0.000 2.159 85 M HA -0.193 4.289 4.480 0.003 0.000 0.263 85 M C 2.195 178.611 176.300 0.194 0.000 1.063 85 M CA 1.800 57.286 55.300 0.309 0.000 1.110 85 M CB -1.185 31.607 32.600 0.321 0.000 1.374 85 M HN 0.366 nan 8.290 nan 0.000 0.411 86 K N 0.512 120.997 120.400 0.142 0.000 2.032 86 K HA -0.126 4.196 4.320 0.003 0.000 0.209 86 K C 1.994 178.601 176.600 0.011 0.000 1.048 86 K CA 1.698 57.998 56.287 0.021 0.000 0.927 86 K CB -0.070 32.308 32.500 -0.204 0.000 0.712 86 K HN 0.223 nan 8.250 nan 0.000 0.441 87 A N 0.389 123.278 122.820 0.114 0.000 1.902 87 A HA -0.182 4.140 4.320 0.003 0.000 0.217 87 A C 1.909 179.654 177.584 0.269 0.000 1.181 87 A CA 1.377 53.538 52.037 0.207 0.000 0.623 87 A CB -1.025 18.156 19.000 0.301 0.000 0.818 87 A HN 0.702 nan 8.150 nan 0.000 0.443 88 W N 0.625 121.883 121.300 -0.069 0.000 2.381 88 W HA -0.034 4.629 4.660 0.004 0.000 0.301 88 W C 2.525 178.717 176.519 -0.544 0.000 1.205 88 W CA 1.261 58.282 57.345 -0.540 0.000 1.285 88 W CB -0.544 28.536 29.460 -0.633 0.000 1.133 88 W HN 0.367 nan 8.180 nan 0.000 0.521 89 A N 0.250 122.709 122.820 -0.602 0.000 1.933 89 A HA -0.234 4.088 4.320 0.003 0.000 0.218 89 A C 2.110 179.479 177.584 -0.359 0.000 1.175 89 A CA 1.967 53.456 52.037 -0.914 0.000 0.628 89 A CB -0.879 17.716 19.000 -0.676 0.000 0.814 89 A HN 0.316 nan 8.150 nan 0.000 0.444 90 K N 0.544 120.821 120.400 -0.204 0.000 2.283 90 K HA -0.101 4.221 4.320 0.003 0.000 0.202 90 K C 1.908 178.434 176.600 -0.124 0.000 1.048 90 K CA 1.479 57.705 56.287 -0.102 0.000 0.948 90 K CB -0.165 32.309 32.500 -0.045 0.000 0.742 90 K HN 0.574 nan 8.250 nan 0.000 0.458 91 S N -0.400 115.163 115.700 -0.230 0.000 2.603 91 S HA -0.088 4.383 4.470 0.003 0.000 0.229 91 S C 0.097 174.355 174.600 -0.570 0.000 0.972 91 S CA -0.008 57.980 58.200 -0.353 0.000 0.935 91 S CB -0.246 62.730 63.200 -0.373 0.000 0.769 91 S HN 0.262 nan 8.310 nan 0.000 0.536 92 Y N 1.978 122.184 120.300 -0.157 0.000 2.836 92 Y HA 0.426 4.978 4.550 0.003 0.000 0.359 92 Y C -1.873 173.995 175.900 -0.053 0.000 1.060 92 Y CA -2.645 55.394 58.100 -0.102 0.000 1.161 92 Y CB 0.916 39.302 38.460 -0.123 0.000 1.225 92 Y HN 0.174 nan 8.280 nan 0.000 0.621 93 P HA -0.134 nan 4.420 nan 0.000 0.226 93 P C 0.243 177.583 177.300 0.067 0.000 1.153 93 P CA 1.201 64.328 63.100 0.045 0.000 0.777 93 P CB 0.483 32.196 31.700 0.021 0.000 0.794 94 E N -0.205 120.047 120.200 0.087 0.000 2.371 94 E HA -0.047 4.305 4.350 0.003 0.000 0.194 94 E C 0.862 177.518 176.600 0.093 0.000 1.012 94 E CA -0.018 56.430 56.400 0.080 0.000 0.860 94 E CB -1.223 28.520 29.700 0.071 0.000 0.811 94 E HN 0.239 nan 8.360 nan 0.000 0.502 95 N N 1.473 120.246 118.700 0.122 0.000 2.468 95 N HA 0.001 4.743 4.740 0.003 0.000 0.265 95 N C 0.197 175.794 175.510 0.146 0.000 1.199 95 N CA 0.337 53.463 53.050 0.128 0.000 0.928 95 N CB 0.554 39.137 38.487 0.160 0.000 1.059 95 N HN -0.022 nan 8.380 nan 0.000 0.467 96 K N 1.598 122.120 120.400 0.203 0.000 2.464 96 K HA 0.094 4.416 4.320 0.003 0.000 0.206 96 K C 0.120 176.870 176.600 0.251 0.000 1.186 96 K CA 0.086 56.523 56.287 0.251 0.000 0.990 96 K CB 0.417 33.106 32.500 0.315 0.000 1.003 96 K HN 0.582 nan 8.250 nan 0.000 0.562 97 H N -0.977 118.110 119.070 0.027 0.000 3.091 97 H HA 0.184 4.742 4.556 0.003 0.000 0.249 97 H C -0.061 175.257 175.328 -0.016 0.000 0.985 97 H CA -0.092 55.962 56.048 0.010 0.000 1.177 97 H CB 0.791 30.559 29.762 0.009 0.000 1.456 97 H HN -0.227 nan 8.280 nan 0.000 0.467 98 V N 2.478 122.447 119.914 0.092 0.000 2.488 98 V HA 0.159 4.281 4.120 0.003 0.000 0.277 98 V C 0.042 176.076 176.094 -0.100 0.000 1.046 98 V CA -0.539 61.719 62.300 -0.070 0.000 0.986 98 V CB 0.973 32.690 31.823 -0.176 0.000 0.989 98 V HN 0.143 nan 8.190 nan 0.000 0.475 99 K N 4.219 124.490 120.400 -0.215 0.000 2.130 99 K HA 0.559 4.881 4.320 0.003 0.000 0.268 99 K C -0.918 175.475 176.600 -0.345 0.000 0.983 99 K CA -0.068 56.102 56.287 -0.195 0.000 0.893 99 K CB 0.822 33.123 32.500 -0.331 0.000 1.066 99 K HN 0.437 nan 8.250 nan 0.000 0.450 100 F N 3.516 123.361 119.950 -0.175 0.000 2.308 100 F HA 0.341 4.870 4.527 0.003 0.000 0.370 100 F C -0.286 175.469 175.800 -0.074 0.000 1.100 100 F CA -0.635 57.288 58.000 -0.128 0.000 1.108 100 F CB 0.383 39.359 39.000 -0.040 0.000 1.293 100 F HN 0.091 nan 8.300 nan 0.000 0.478 101 L N 3.602 124.794 121.223 -0.051 0.000 2.309 101 L HA 0.753 5.095 4.340 0.003 0.000 0.282 101 L C 0.146 177.044 176.870 0.047 0.000 1.036 101 L CA -1.035 53.786 54.840 -0.032 0.000 0.806 101 L CB 1.518 43.484 42.059 -0.156 0.000 1.220 101 L HN 0.570 nan 8.230 nan 0.000 0.429 102 A N 1.378 124.251 122.820 0.089 0.000 2.292 102 A HA 0.444 4.766 4.320 0.003 0.000 0.319 102 A C -0.437 177.193 177.584 0.077 0.000 1.206 102 A CA -0.293 51.806 52.037 0.103 0.000 0.835 102 A CB 0.665 19.739 19.000 0.123 0.000 1.164 102 A HN 0.749 nan 8.150 nan 0.000 0.505 103 D N 2.011 122.466 120.400 0.090 0.000 2.963 103 D HA 0.306 4.947 4.640 0.003 0.000 0.361 103 D C 1.322 177.684 176.300 0.102 0.000 1.317 103 D CA 0.472 54.534 54.000 0.103 0.000 0.832 103 D CB -0.059 40.827 40.800 0.144 0.000 1.135 103 D HN 0.532 nan 8.370 nan 0.000 0.476 104 G N -0.524 108.331 108.800 0.092 0.000 2.498 104 G HA2 -0.165 3.797 3.960 0.003 0.000 0.219 104 G HA3 -0.165 3.797 3.960 0.003 0.000 0.219 104 G C 1.225 176.169 174.900 0.074 0.000 1.119 104 G CA 0.387 45.540 45.100 0.088 0.000 0.766 104 G HN 0.335 nan 8.290 nan 0.000 0.552 105 S N -0.182 115.557 115.700 0.065 0.000 2.556 105 S HA 0.469 4.941 4.470 0.003 0.000 0.216 105 S C 1.578 176.200 174.600 0.036 0.000 0.970 105 S CA 0.642 58.867 58.200 0.041 0.000 0.912 105 S CB 0.345 63.559 63.200 0.024 0.000 0.790 105 S HN 1.266 nan 8.310 nan 0.000 0.504 106 A N 0.636 123.508 122.820 0.088 0.000 2.899 106 A HA -0.248 4.074 4.320 0.003 0.000 0.257 106 A C 1.539 179.213 177.584 0.151 0.000 1.335 106 A CA 1.475 53.605 52.037 0.155 0.000 0.924 106 A CB -2.744 16.383 19.000 0.211 0.000 1.105 106 A HN 0.434 nan 8.150 nan 0.000 0.765 107 T N -1.818 112.789 114.554 0.088 0.000 2.737 107 T HA -0.116 4.236 4.350 0.003 0.000 0.265 107 T C 1.531 176.316 174.700 0.142 0.000 1.038 107 T CA 1.963 64.103 62.100 0.066 0.000 1.144 107 T CB -0.257 68.644 68.868 0.056 0.000 0.866 107 T HN 0.686 nan 8.240 nan 0.000 0.434 108 Y N 1.778 122.112 120.300 0.057 0.000 2.263 108 Y HA -0.091 4.462 4.550 0.004 0.000 0.292 108 Y C 2.673 178.617 175.900 0.074 0.000 1.130 108 Y CA 1.064 59.194 58.100 0.050 0.000 1.179 108 Y CB -0.774 37.708 38.460 0.036 0.000 0.998 108 Y HN 0.120 nan 8.280 nan 0.000 0.532 109 T N -0.380 114.243 114.554 0.116 0.000 2.699 109 T HA -0.240 4.112 4.350 0.003 0.000 0.268 109 T C 1.634 176.315 174.700 -0.031 0.000 1.036 109 T CA 2.032 64.162 62.100 0.050 0.000 1.147 109 T CB -0.452 68.504 68.868 0.146 0.000 0.862 109 T HN 0.551 nan 8.240 nan 0.000 0.446 110 H N 0.251 119.279 119.070 -0.069 0.000 2.428 110 H HA 0.156 4.714 4.556 0.003 0.000 0.296 110 H C 2.544 177.795 175.328 -0.129 0.000 1.062 110 H CA 0.948 56.950 56.048 -0.076 0.000 1.350 110 H CB -0.052 29.688 29.762 -0.037 0.000 1.403 110 H HN 0.379 nan 8.280 nan 0.000 0.533 111 A N 1.014 123.793 122.820 -0.067 0.000 2.015 111 A HA -0.063 4.259 4.320 0.003 0.000 0.219 111 A C 2.317 179.744 177.584 -0.263 0.000 1.163 111 A CA 0.702 52.641 52.037 -0.163 0.000 0.646 111 A CB -0.520 18.358 19.000 -0.205 0.000 0.806 111 A HN 0.265 nan 8.150 nan 0.000 0.448 112 L N -1.298 119.710 121.223 -0.358 0.000 2.558 112 L HA 0.175 4.517 4.340 0.003 0.000 0.225 112 L C 1.622 178.341 176.870 -0.251 0.000 1.128 112 L CA 0.493 55.125 54.840 -0.347 0.000 0.868 112 L CB -0.247 41.542 42.059 -0.450 0.000 1.006 112 L HN 0.542 nan 8.230 nan 0.000 0.454 113 G N 0.788 109.469 108.800 -0.198 0.000 2.176 113 G HA2 -0.284 3.678 3.960 0.003 0.000 0.252 113 G HA3 -0.284 3.678 3.960 0.003 0.000 0.252 113 G C 0.421 175.207 174.900 -0.191 0.000 1.024 113 G CA 0.179 45.178 45.100 -0.167 0.000 0.755 113 G HN 0.358 nan 8.290 nan 0.000 0.507 114 L N 0.546 121.636 121.223 -0.222 0.000 3.066 114 L HA 0.251 4.593 4.340 0.003 0.000 0.265 114 L C 1.281 178.067 176.870 -0.139 0.000 1.232 114 L CA -0.366 54.367 54.840 -0.179 0.000 1.031 114 L CB 0.112 42.021 42.059 -0.249 0.000 1.379 114 L HN 0.504 nan 8.230 nan 0.000 0.563 115 E N 1.493 121.530 120.200 -0.272 0.000 2.404 115 E HA 0.212 4.564 4.350 0.003 0.000 0.261 115 E C -0.993 175.527 176.600 -0.134 0.000 1.074 115 E CA -0.269 55.952 56.400 -0.297 0.000 0.917 115 E CB 2.263 31.500 29.700 -0.772 0.000 0.965 115 E HN -0.032 nan 8.360 nan 0.000 0.433 116 L N 2.274 123.464 121.223 -0.055 0.000 2.476 116 L HA 0.263 4.605 4.340 0.003 0.000 0.269 116 L C -1.442 175.434 176.870 0.011 0.000 0.965 116 L CA -0.591 54.244 54.840 -0.009 0.000 0.845 116 L CB 1.915 43.988 42.059 0.024 0.000 1.259 116 L HN 0.583 nan 8.230 nan 0.000 0.403 117 D N 5.066 125.474 120.400 0.013 0.000 2.352 117 D HA 0.218 4.860 4.640 0.003 0.000 0.245 117 D C -0.011 176.304 176.300 0.026 0.000 1.224 117 D CA 0.287 54.302 54.000 0.025 0.000 0.879 117 D CB 0.463 41.276 40.800 0.023 0.000 1.057 117 D HN 0.635 nan 8.370 nan 0.000 0.491 118 L N 3.912 125.153 121.223 0.029 0.000 3.017 118 L HA 0.117 4.459 4.340 0.003 0.000 0.255 118 L C 2.029 178.913 176.870 0.023 0.000 1.247 118 L CA -0.210 54.646 54.840 0.026 0.000 1.038 118 L CB 0.163 42.239 42.059 0.027 0.000 1.380 118 L HN 0.489 nan 8.230 nan 0.000 0.548 119 Q N 0.107 119.921 119.800 0.024 0.000 2.234 119 Q HA -0.261 4.081 4.340 0.003 0.000 0.206 119 Q C 1.618 177.628 176.000 0.016 0.000 0.980 119 Q CA 1.852 57.667 55.803 0.020 0.000 0.869 119 Q CB 0.071 28.822 28.738 0.021 0.000 0.912 119 Q HN 0.295 nan 8.270 nan 0.000 0.436 120 E N 0.658 120.868 120.200 0.016 0.000 2.358 120 E HA -0.007 4.345 4.350 0.003 0.000 0.195 120 E C 0.955 177.563 176.600 0.013 0.000 1.010 120 E CA 0.658 57.066 56.400 0.014 0.000 0.856 120 E CB 0.264 29.973 29.700 0.014 0.000 0.795 120 E HN 0.331 nan 8.360 nan 0.000 0.504 121 K N -0.908 119.501 120.400 0.015 0.000 2.404 121 K HA 0.159 4.481 4.320 0.003 0.000 0.194 121 K C 0.560 177.166 176.600 0.010 0.000 1.023 121 K CA 0.549 56.844 56.287 0.013 0.000 1.094 121 K CB 0.608 33.118 32.500 0.016 0.000 0.841 121 K HN 0.215 nan 8.250 nan 0.000 0.523 122 G N 1.543 110.349 108.800 0.010 0.000 2.160 122 G HA2 -0.205 3.757 3.960 0.003 0.000 0.244 122 G HA3 -0.205 3.757 3.960 0.003 0.000 0.244 122 G C 0.288 175.193 174.900 0.007 0.000 1.022 122 G CA -0.160 44.945 45.100 0.007 0.000 0.741 122 G HN 0.189 nan 8.290 nan 0.000 0.508 123 L N -0.059 121.172 121.223 0.012 0.000 2.858 123 L HA 0.550 4.892 4.340 0.003 0.000 0.251 123 L C 1.957 178.840 176.870 0.022 0.000 1.149 123 L CA 1.283 56.132 54.840 0.014 0.000 0.955 123 L CB -0.078 41.989 42.059 0.014 0.000 1.289 123 L HN 1.350 nan 8.230 nan 0.000 0.542 124 G N -0.094 108.720 108.800 0.024 0.000 2.575 124 G HA2 -0.314 3.648 3.960 0.003 0.000 0.267 124 G HA3 -0.314 3.648 3.960 0.003 0.000 0.267 124 G C 0.091 175.016 174.900 0.042 0.000 1.264 124 G CA 0.023 45.142 45.100 0.032 0.000 0.935 124 G HN 0.124 nan 8.290 nan 0.000 0.568 125 T N 2.747 117.336 114.554 0.058 0.000 2.832 125 T HA 0.620 4.972 4.350 0.003 0.000 0.296 125 T C 0.685 175.434 174.700 0.081 0.000 0.968 125 T CA 0.021 62.168 62.100 0.078 0.000 1.107 125 T CB 0.968 69.913 68.868 0.129 0.000 0.916 125 T HN 0.639 nan 8.240 nan 0.000 0.517 126 R N 1.214 121.755 120.500 0.068 0.000 3.045 126 R HA 0.613 4.955 4.340 0.003 0.000 0.245 126 R C -0.202 176.139 176.300 0.069 0.000 1.333 126 R CA -0.919 55.222 56.100 0.068 0.000 1.036 126 R CB 0.808 31.137 30.300 0.049 0.000 1.340 126 R HN 0.533 nan 8.270 nan 0.000 0.488 127 S N 0.202 115.953 115.700 0.086 0.000 2.554 127 S HA 0.367 4.839 4.470 0.003 0.000 0.278 127 S C -0.105 174.575 174.600 0.132 0.000 1.242 127 S CA -0.524 57.749 58.200 0.121 0.000 1.051 127 S CB 0.591 63.904 63.200 0.189 0.000 0.986 127 S HN 0.284 nan 8.310 nan 0.000 0.502 128 R N 1.738 122.328 120.500 0.150 0.000 2.784 128 R HA 0.144 4.486 4.340 0.003 0.000 0.266 128 R C 0.523 177.007 176.300 0.307 0.000 1.044 128 R CA -0.020 56.190 56.100 0.184 0.000 1.151 128 R CB 0.327 30.715 30.300 0.147 0.000 1.037 128 R HN 0.554 nan 8.270 nan 0.000 0.478 129 R N 2.516 123.175 120.500 0.266 0.000 2.340 129 R HA 0.253 4.595 4.340 0.003 0.000 0.300 129 R C -1.052 175.505 176.300 0.428 0.000 1.069 129 R CA -0.055 56.221 56.100 0.293 0.000 0.984 129 R CB 0.368 30.825 30.300 0.261 0.000 1.003 129 R HN 0.538 nan 8.270 nan 0.000 0.459 130 F N 0.733 120.868 119.950 0.308 0.000 2.773 130 F HA 0.726 5.256 4.527 0.004 0.000 0.314 130 F C -2.136 173.864 175.800 0.332 0.000 1.160 130 F CA -1.131 57.026 58.000 0.262 0.000 0.920 130 F CB 1.089 40.178 39.000 0.147 0.000 1.323 130 F HN 0.528 nan 8.300 nan 0.000 0.457 131 A N 2.175 125.304 122.820 0.515 0.000 2.398 131 A HA 0.821 5.143 4.320 0.003 0.000 0.301 131 A C -1.923 175.905 177.584 0.407 0.000 1.041 131 A CA -0.786 51.500 52.037 0.414 0.000 0.711 131 A CB 1.403 20.649 19.000 0.411 0.000 1.240 131 A HN 0.866 nan 8.150 nan 0.000 0.420 132 L N 2.086 123.523 121.223 0.357 0.000 2.346 132 L HA 0.619 4.961 4.340 0.003 0.000 0.274 132 L C -0.881 176.090 176.870 0.169 0.000 1.007 132 L CA -0.969 54.014 54.840 0.237 0.000 0.818 132 L CB 1.819 44.009 42.059 0.218 0.000 1.284 132 L HN 0.653 nan 8.230 nan 0.000 0.424 133 L N 3.837 125.136 121.223 0.126 0.000 2.282 133 L HA 0.638 4.979 4.340 0.003 0.000 0.288 133 L C -0.733 176.181 176.870 0.072 0.000 1.033 133 L CA -0.165 54.732 54.840 0.095 0.000 0.807 133 L CB 1.604 43.712 42.059 0.081 0.000 1.209 133 L HN 0.314 nan 8.230 nan 0.000 0.423 134 V N 3.851 123.802 119.914 0.062 0.000 2.525 134 V HA 0.456 4.577 4.120 0.003 0.000 0.299 134 V C -1.051 175.060 176.094 0.028 0.000 1.034 134 V CA -0.691 61.637 62.300 0.047 0.000 0.863 134 V CB 1.618 33.475 31.823 0.056 0.000 0.999 134 V HN 0.668 nan 8.190 nan 0.000 0.423 135 D N 3.642 124.052 120.400 0.018 0.000 2.381 135 D HA 0.312 4.954 4.640 0.003 0.000 0.235 135 D C 0.174 176.470 176.300 -0.008 0.000 1.068 135 D CA -0.017 53.987 54.000 0.007 0.000 0.832 135 D CB 1.283 42.088 40.800 0.009 0.000 1.101 135 D HN 0.688 nan 8.370 nan 0.000 0.515 136 D N 4.328 124.718 120.400 -0.017 0.000 2.704 136 D HA -0.242 4.400 4.640 0.003 0.000 0.232 136 D C 0.747 177.012 176.300 -0.058 0.000 1.183 136 D CA 0.982 54.959 54.000 -0.039 0.000 0.647 136 D CB -0.933 39.847 40.800 -0.033 0.000 1.013 136 D HN 0.710 nan 8.370 nan 0.000 0.415 137 L N -3.939 117.250 121.223 -0.055 0.000 5.044 137 L HA -0.320 4.022 4.340 0.003 0.000 0.412 137 L C 0.675 177.532 176.870 -0.021 0.000 0.971 137 L CA 1.205 56.003 54.840 -0.069 0.000 1.411 137 L CB -1.378 40.557 42.059 -0.206 0.000 1.884 137 L HN 0.284 nan 8.230 nan 0.000 0.631 138 K N 1.412 121.806 120.400 -0.009 0.000 2.213 138 K HA 0.576 4.898 4.320 0.003 0.000 0.270 138 K C -0.242 176.368 176.600 0.017 0.000 1.002 138 K CA -0.413 55.876 56.287 0.004 0.000 0.868 138 K CB 1.517 34.016 32.500 -0.001 0.000 1.093 138 K HN -0.028 nan 8.250 nan 0.000 0.454 139 V N 6.867 126.795 119.914 0.023 0.000 2.446 139 V HA 0.066 4.188 4.120 0.003 0.000 0.276 139 V C 0.870 176.979 176.094 0.026 0.000 1.030 139 V CA 0.029 62.347 62.300 0.030 0.000 1.033 139 V CB 0.783 32.620 31.823 0.025 0.000 0.993 139 V HN 0.776 nan 8.190 nan 0.000 0.477 140 K N 3.442 123.862 120.400 0.032 0.000 2.335 140 K HA 0.432 4.754 4.320 0.003 0.000 0.195 140 K C 0.489 177.109 176.600 0.033 0.000 1.058 140 K CA 0.741 57.045 56.287 0.028 0.000 0.988 140 K CB 0.831 33.347 32.500 0.028 0.000 0.880 140 K HN 0.687 nan 8.250 nan 0.000 0.513 141 A N 0.583 123.432 122.820 0.047 0.000 2.520 141 A HA 0.752 5.074 4.320 0.003 0.000 0.298 141 A C -1.592 176.036 177.584 0.073 0.000 1.051 141 A CA -0.501 51.569 52.037 0.055 0.000 0.690 141 A CB 1.882 20.919 19.000 0.061 0.000 1.281 141 A HN 0.057 nan 8.150 nan 0.000 0.402 142 A N 2.385 125.245 122.820 0.068 0.000 2.569 142 A HA 0.648 4.970 4.320 0.003 0.000 0.282 142 A C -1.241 176.399 177.584 0.094 0.000 1.165 142 A CA -0.642 51.443 52.037 0.080 0.000 0.747 142 A CB 0.509 19.528 19.000 0.032 0.000 1.215 142 A HN 0.603 nan 8.150 nan 0.000 0.431 143 N N 2.486 121.276 118.700 0.150 0.000 2.546 143 N HA 0.489 5.231 4.740 0.003 0.000 0.238 143 N C -1.013 174.626 175.510 0.215 0.000 0.984 143 N CA 0.073 53.214 53.050 0.152 0.000 0.935 143 N CB 1.102 39.676 38.487 0.145 0.000 1.122 143 N HN 0.595 nan 8.380 nan 0.000 0.510 144 I N 1.105 121.772 120.570 0.161 0.000 2.465 144 I HA 0.237 4.409 4.170 0.003 0.000 0.291 144 I C 0.380 176.585 176.117 0.146 0.000 1.014 144 I CA -0.811 60.597 61.300 0.180 0.000 1.093 144 I CB 1.799 39.852 38.000 0.088 0.000 1.267 144 I HN 0.089 nan 8.210 nan 0.000 0.431 145 E N 3.679 123.986 120.200 0.180 0.000 2.314 145 E HA 0.232 4.584 4.350 0.003 0.000 0.262 145 E C 0.577 177.241 176.600 0.106 0.000 1.093 145 E CA -0.443 56.044 56.400 0.145 0.000 0.908 145 E CB 1.206 31.018 29.700 0.186 0.000 1.091 145 E HN 0.792 nan 8.360 nan 0.000 0.425 146 G N 0.233 109.083 108.800 0.084 0.000 3.353 146 G HA2 0.371 4.333 3.960 0.003 0.000 0.247 146 G HA3 0.371 4.333 3.960 0.003 0.000 0.247 146 G C 0.669 175.609 174.900 0.065 0.000 1.025 146 G CA 0.543 45.681 45.100 0.063 0.000 1.863 146 G HN 0.665 nan 8.290 nan 0.000 0.635 147 G N -0.362 108.486 108.800 0.080 0.000 2.436 147 G HA2 0.167 4.129 3.960 0.003 0.000 0.205 147 G HA3 0.167 4.129 3.960 0.003 0.000 0.205 147 G C 0.767 175.728 174.900 0.102 0.000 1.188 147 G CA -0.046 45.101 45.100 0.078 0.000 1.267 147 G HN 1.066 nan 8.290 nan 0.000 0.536 148 G N 0.652 109.505 108.800 0.089 0.000 3.690 148 G HA2 0.556 4.518 3.960 0.003 0.000 0.283 148 G HA3 0.556 4.518 3.960 0.003 0.000 0.283 148 G C 0.111 175.069 174.900 0.097 0.000 1.057 148 G CA 0.646 45.801 45.100 0.092 0.000 0.821 148 G HN 0.571 nan 8.290 nan 0.000 0.526 149 E N -0.473 119.801 120.200 0.123 0.000 2.280 149 E HA 0.581 4.933 4.350 0.003 0.000 0.264 149 E C -1.118 175.629 176.600 0.245 0.000 1.064 149 E CA -0.689 55.800 56.400 0.149 0.000 0.900 149 E CB 1.462 31.226 29.700 0.108 0.000 1.123 149 E HN 0.012 nan 8.360 nan 0.000 0.418 150 F N 1.453 121.406 119.950 0.005 0.000 2.593 150 F HA 0.239 4.768 4.527 0.003 0.000 0.336 150 F C 0.071 175.846 175.800 -0.042 0.000 1.491 150 F CA -0.512 57.469 58.000 -0.030 0.000 1.114 150 F CB 0.289 39.264 39.000 -0.041 0.000 1.468 150 F HN 0.465 nan 8.300 nan 0.000 0.579 151 T N -2.960 111.537 114.554 -0.095 0.000 2.975 151 T HA 0.187 4.539 4.350 0.003 0.000 0.257 151 T C 1.104 175.710 174.700 -0.158 0.000 1.003 151 T CA 0.871 62.870 62.100 -0.168 0.000 0.932 151 T CB -0.008 68.819 68.868 -0.069 0.000 1.087 151 T HN 0.192 nan 8.240 nan 0.000 0.512 152 V N -0.775 119.084 119.914 -0.092 0.000 3.562 152 V HA 0.414 4.536 4.120 0.003 0.000 0.270 152 V C 1.796 177.882 176.094 -0.013 0.000 1.418 152 V CA 0.534 62.807 62.300 -0.045 0.000 1.033 152 V CB 0.124 31.959 31.823 0.020 0.000 0.820 152 V HN 0.441 nan 8.190 nan 0.000 0.441 153 S N 1.190 116.900 115.700 0.018 0.000 2.557 153 S HA 0.261 4.733 4.470 0.003 0.000 0.223 153 S C 0.998 175.701 174.600 0.172 0.000 0.969 153 S CA 0.287 58.595 58.200 0.181 0.000 0.927 153 S CB -0.465 62.940 63.200 0.342 0.000 0.806 153 S HN 0.937 nan 8.310 nan 0.000 0.489 154 S N 0.967 116.597 115.700 -0.117 0.000 2.624 154 S HA 0.704 5.176 4.470 0.003 0.000 0.263 154 S C 1.408 175.811 174.600 -0.328 0.000 1.287 154 S CA -0.258 57.830 58.200 -0.186 0.000 0.990 154 S CB 0.950 63.901 63.200 -0.415 0.000 0.950 154 S HN 0.446 nan 8.310 nan 0.000 0.561 155 A N 0.353 122.680 122.820 -0.822 0.000 1.930 155 A HA -0.049 4.273 4.320 0.003 0.000 0.217 155 A C 2.134 179.413 177.584 -0.508 0.000 1.175 155 A CA 1.554 52.879 52.037 -1.186 0.000 0.627 155 A CB -1.136 16.922 19.000 -1.570 0.000 0.815 155 A HN 1.006 nan 8.150 nan 0.000 0.443 156 E N -0.152 119.821 120.200 -0.378 0.000 2.110 156 E HA -0.222 4.130 4.350 0.003 0.000 0.193 156 E C 1.165 177.651 176.600 -0.190 0.000 0.988 156 E CA 1.253 57.508 56.400 -0.242 0.000 0.804 156 E CB -0.103 29.472 29.700 -0.209 0.000 0.745 156 E HN 0.524 nan 8.360 nan 0.000 0.458 157 D N 0.439 120.718 120.400 -0.202 0.000 2.144 157 D HA -0.165 4.477 4.640 0.003 0.000 0.199 157 D C 1.966 178.217 176.300 -0.081 0.000 0.984 157 D CA 1.325 55.242 54.000 -0.139 0.000 0.834 157 D CB -0.167 40.549 40.800 -0.141 0.000 0.955 157 D HN 0.414 nan 8.370 nan 0.000 0.465 158 I N -1.282 119.247 120.570 -0.068 0.000 3.251 158 I HA -0.018 4.154 4.170 0.003 0.000 0.277 158 I C 2.118 178.225 176.117 -0.016 0.000 1.268 158 I CA 0.372 61.672 61.300 0.000 0.000 1.449 158 I CB -0.613 37.442 38.000 0.091 0.000 1.083 158 I HN -0.141 nan 8.210 nan 0.000 0.464 159 L N 1.074 122.262 121.223 -0.058 0.000 2.129 159 L HA -0.198 4.144 4.340 0.003 0.000 0.212 159 L C 2.467 179.318 176.870 -0.031 0.000 1.087 159 L CA 1.511 56.321 54.840 -0.050 0.000 0.757 159 L CB -0.848 41.167 42.059 -0.073 0.000 0.896 159 L HN 0.307 nan 8.230 nan 0.000 0.434 160 K N -0.272 120.108 120.400 -0.032 0.000 2.209 160 K HA -0.077 4.244 4.320 0.003 0.000 0.204 160 K C 0.388 176.983 176.600 -0.008 0.000 1.048 160 K CA 0.655 56.929 56.287 -0.022 0.000 0.940 160 K CB -0.257 32.228 32.500 -0.025 0.000 0.729 160 K HN 0.422 nan 8.250 nan 0.000 0.451 161 D N 0.000 120.401 120.400 0.002 0.000 6.856 161 D HA 0.000 4.642 4.640 0.003 0.000 0.175 161 D CA 0.000 54.008 54.000 0.014 0.000 0.868 161 D CB 0.000 40.819 40.800 0.031 0.000 0.688 161 D HN 0.000 nan 8.370 nan 0.000 0.683