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 3l4b_1_B DATA FIRST_RESID 7 DATA SEQUENCE SKYIVIFGCG RLGSLIANLA SSSGHSVVVV DKNEYAFHRL NSEFSGFTVV DATA SEQUENCE GDAAEFETLK ECGMEKADMV FAFTNDDSTN FFISMNARYM FNVENVIARV DATA SEQUENCE YDPEKIKIFE ENGIKTICPA VLMIEKVKE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.700 174.600 0.167 0.000 1.055 7 S CA 0.000 58.346 58.200 0.243 0.000 1.107 7 S CB 0.000 63.296 63.200 0.160 0.000 0.593 8 K N 1.670 122.147 120.400 0.129 0.000 2.464 8 K HA 0.458 4.790 4.320 0.019 0.000 0.253 8 K C -1.919 174.689 176.600 0.013 0.000 0.933 8 K CA -0.652 55.594 56.287 -0.069 0.000 0.801 8 K CB 1.659 33.943 32.500 -0.361 0.000 1.271 8 K HN 0.653 nan 8.250 nan 0.000 0.430 9 Y N 1.598 121.872 120.300 -0.042 0.000 2.650 9 Y HA 0.409 4.970 4.550 0.018 0.000 0.343 9 Y C -0.345 175.549 175.900 -0.009 0.000 1.078 9 Y CA -0.619 57.475 58.100 -0.010 0.000 1.356 9 Y CB -0.001 38.469 38.460 0.017 0.000 1.204 9 Y HN 0.456 nan 8.280 nan 0.000 0.508 10 I N 5.510 125.934 120.570 -0.244 0.000 2.353 10 I HA 0.286 4.467 4.170 0.019 0.000 0.293 10 I C -0.312 175.688 176.117 -0.195 0.000 0.992 10 I CA -1.024 60.211 61.300 -0.108 0.000 1.268 10 I CB 1.052 39.045 38.000 -0.012 0.000 1.387 10 I HN 0.384 nan 8.210 nan 0.000 0.478 11 V N 6.205 126.104 119.914 -0.024 0.000 2.334 11 V HA 0.399 4.530 4.120 0.019 0.000 0.281 11 V C 0.028 176.174 176.094 0.087 0.000 1.016 11 V CA -0.443 61.826 62.300 -0.052 0.000 0.832 11 V CB 1.237 33.050 31.823 -0.016 0.000 0.999 11 V HN 0.677 nan 8.190 nan 0.000 0.439 12 I N 5.064 125.631 120.570 -0.004 0.000 2.312 12 I HA 0.478 4.659 4.170 0.019 0.000 0.290 12 I C -0.244 175.884 176.117 0.018 0.000 1.008 12 I CA -0.735 60.618 61.300 0.089 0.000 1.226 12 I CB 0.468 38.444 38.000 -0.041 0.000 1.371 12 I HN 0.496 nan 8.210 nan 0.000 0.468 13 F N 3.428 123.495 119.950 0.196 0.000 2.411 13 F HA 0.662 5.200 4.527 0.018 0.000 0.355 13 F C 1.057 176.974 175.800 0.194 0.000 1.117 13 F CA 0.057 58.168 58.000 0.185 0.000 1.139 13 F CB 1.299 40.412 39.000 0.187 0.000 1.120 13 F HN 0.833 nan 8.300 nan 0.000 0.493 14 G N 2.267 111.232 108.800 0.274 0.000 3.405 14 G HA2 -0.210 3.762 3.960 0.019 0.000 0.676 14 G HA3 -0.210 3.762 3.960 0.019 0.000 0.676 14 G C -0.385 174.585 174.900 0.116 0.000 1.039 14 G CA -0.825 44.385 45.100 0.185 0.000 0.855 14 G HN 0.953 nan 8.290 nan 0.000 0.443 15 C N 4.625 123.938 119.300 0.022 0.000 2.285 15 C HA 0.670 5.141 4.460 0.019 0.000 0.361 15 C C 1.715 176.684 174.990 -0.034 0.000 1.361 15 C CA 0.546 59.556 59.018 -0.013 0.000 1.775 15 C CB -1.925 25.791 27.740 -0.040 0.000 2.409 15 C HN 1.208 nan 8.230 nan 0.000 0.572 16 G N 0.813 109.620 108.800 0.011 0.000 2.509 16 G HA2 0.290 4.262 3.960 0.019 0.000 0.269 16 G HA3 0.290 4.262 3.960 0.019 0.000 0.269 16 G C 0.874 175.782 174.900 0.013 0.000 1.416 16 G CA -0.460 44.645 45.100 0.008 0.000 1.052 16 G HN 0.540 nan 8.290 nan 0.000 0.542 17 R N -1.295 119.215 120.500 0.018 0.000 2.132 17 R HA -0.196 4.155 4.340 0.019 0.000 0.233 17 R C 2.844 179.162 176.300 0.029 0.000 1.125 17 R CA 2.581 58.690 56.100 0.015 0.000 0.914 17 R CB -1.247 29.063 30.300 0.017 0.000 0.845 17 R HN 0.410 nan 8.270 nan 0.000 0.431 18 L N 0.067 121.333 121.223 0.072 0.000 2.109 18 L HA 0.109 4.460 4.340 0.019 0.000 0.207 18 L C 2.547 179.477 176.870 0.099 0.000 1.086 18 L CA 2.351 57.262 54.840 0.117 0.000 0.760 18 L CB -2.122 40.065 42.059 0.213 0.000 0.910 18 L HN 0.499 nan 8.230 nan 0.000 0.437 19 G N 0.473 109.356 108.800 0.139 0.000 2.628 19 G HA2 -0.376 3.595 3.960 0.019 0.000 0.217 19 G HA3 -0.376 3.595 3.960 0.019 0.000 0.217 19 G C 2.072 176.927 174.900 -0.075 0.000 1.240 19 G CA 2.419 47.560 45.100 0.069 0.000 0.792 19 G HN 1.027 nan 8.290 nan 0.000 0.593 20 S N 0.640 116.308 115.700 -0.054 0.000 2.419 20 S HA -0.006 4.476 4.470 0.019 0.000 0.235 20 S C 2.638 177.168 174.600 -0.117 0.000 1.019 20 S CA 2.079 60.221 58.200 -0.095 0.000 0.982 20 S CB -0.828 62.322 63.200 -0.082 0.000 0.789 20 S HN 0.989 nan 8.310 nan 0.000 0.490 21 L N 1.500 122.662 121.223 -0.102 0.000 2.046 21 L HA 0.064 4.416 4.340 0.019 0.000 0.208 21 L C 3.109 179.880 176.870 -0.165 0.000 1.077 21 L CA 2.160 56.937 54.840 -0.105 0.000 0.747 21 L CB -2.009 40.007 42.059 -0.072 0.000 0.896 21 L HN 0.554 nan 8.230 nan 0.000 0.432 22 I N 0.103 120.512 120.570 -0.269 0.000 2.179 22 I HA -0.159 4.022 4.170 0.019 0.000 0.242 22 I C 3.193 179.130 176.117 -0.300 0.000 1.088 22 I CA 1.144 62.191 61.300 -0.422 0.000 1.357 22 I CB -1.840 35.679 38.000 -0.801 0.000 1.051 22 I HN 0.737 nan 8.210 nan 0.000 0.409 23 A N 0.767 123.454 122.820 -0.223 0.000 1.908 23 A HA -0.257 4.074 4.320 0.019 0.000 0.218 23 A C 2.072 179.651 177.584 -0.008 0.000 1.181 23 A CA 2.167 54.145 52.037 -0.098 0.000 0.627 23 A CB -0.809 18.125 19.000 -0.110 0.000 0.818 23 A HN 0.631 nan 8.150 nan 0.000 0.445 24 N N -0.191 118.474 118.700 -0.058 0.000 2.135 24 N HA -0.105 4.646 4.740 0.019 0.000 0.186 24 N C 1.979 177.480 175.510 -0.015 0.000 1.027 24 N CA 1.838 54.880 53.050 -0.012 0.000 0.849 24 N CB -0.898 37.561 38.487 -0.048 0.000 1.002 24 N HN 0.442 nan 8.380 nan 0.000 0.425 25 L N 0.931 122.121 121.223 -0.056 0.000 2.131 25 L HA 0.145 4.497 4.340 0.019 0.000 0.210 25 L C 2.665 179.515 176.870 -0.034 0.000 1.092 25 L CA 2.280 57.088 54.840 -0.053 0.000 0.759 25 L CB -1.869 40.145 42.059 -0.076 0.000 0.903 25 L HN 0.313 nan 8.230 nan 0.000 0.435 26 A N -1.674 121.129 122.820 -0.029 0.000 1.872 26 A HA -0.126 4.205 4.320 0.019 0.000 0.214 26 A C 2.780 180.370 177.584 0.010 0.000 1.187 26 A CA 1.903 53.964 52.037 0.040 0.000 0.614 26 A CB -0.894 18.107 19.000 0.002 0.000 0.826 26 A HN 0.653 nan 8.150 nan 0.000 0.442 27 S N 0.230 115.933 115.700 0.006 0.000 2.368 27 S HA -0.154 4.328 4.470 0.019 0.000 0.225 27 S C 2.290 176.839 174.600 -0.085 0.000 1.030 27 S CA 2.077 60.243 58.200 -0.056 0.000 0.999 27 S CB -0.518 62.722 63.200 0.066 0.000 0.844 27 S HN 0.840 nan 8.310 nan 0.000 0.459 28 S N 0.210 115.881 115.700 -0.048 0.000 2.423 28 S HA 0.056 4.538 4.470 0.019 0.000 0.231 28 S C 1.673 176.207 174.600 -0.111 0.000 1.014 28 S CA 1.108 59.270 58.200 -0.065 0.000 0.965 28 S CB -0.480 62.697 63.200 -0.040 0.000 0.785 28 S HN 0.381 nan 8.310 nan 0.000 0.495 29 S N 0.766 116.372 115.700 -0.156 0.000 2.671 29 S HA 0.439 4.921 4.470 0.019 0.000 0.220 29 S C 1.279 175.617 174.600 -0.437 0.000 0.951 29 S CA 0.318 58.358 58.200 -0.268 0.000 0.932 29 S CB -0.300 62.735 63.200 -0.276 0.000 0.777 29 S HN 1.055 nan 8.310 nan 0.000 0.508 30 G N 2.016 110.636 108.800 -0.299 0.000 2.176 30 G HA2 -0.209 3.762 3.960 0.019 0.000 0.252 30 G HA3 -0.209 3.762 3.960 0.019 0.000 0.252 30 G C -0.226 174.530 174.900 -0.240 0.000 1.024 30 G CA -0.202 44.748 45.100 -0.249 0.000 0.755 30 G HN 0.543 nan 8.290 nan 0.000 0.507 31 H N -0.059 118.954 119.070 -0.095 0.000 2.481 31 H HA 0.586 5.154 4.556 0.019 0.000 0.339 31 H C 0.297 175.516 175.328 -0.181 0.000 1.131 31 H CA -0.138 55.851 56.048 -0.099 0.000 1.301 31 H CB 1.668 31.384 29.762 -0.076 0.000 1.476 31 H HN 0.121 nan 8.280 nan 0.000 0.529 32 S N 1.379 117.061 115.700 -0.029 0.000 2.422 32 S HA 0.441 4.922 4.470 0.019 0.000 0.283 32 S C -0.021 174.325 174.600 -0.423 0.000 1.163 32 S CA -0.757 57.310 58.200 -0.222 0.000 1.054 32 S CB -0.970 62.227 63.200 -0.006 0.000 0.967 32 S HN 0.558 nan 8.310 nan 0.000 0.499 33 V N 4.911 124.514 119.914 -0.518 0.000 2.630 33 V HA 0.854 4.986 4.120 0.019 0.000 0.305 33 V C -0.324 175.494 176.094 -0.460 0.000 1.046 33 V CA -0.656 61.390 62.300 -0.423 0.000 0.934 33 V CB 2.054 33.762 31.823 -0.190 0.000 1.003 33 V HN 0.626 nan 8.190 nan 0.000 0.451 34 V N 4.751 124.480 119.914 -0.308 0.000 2.482 34 V HA 0.493 4.624 4.120 0.019 0.000 0.295 34 V C -0.424 175.606 176.094 -0.107 0.000 1.026 34 V CA -0.773 61.441 62.300 -0.144 0.000 0.856 34 V CB 1.595 33.368 31.823 -0.084 0.000 1.001 34 V HN 0.697 nan 8.190 nan 0.000 0.424 35 V N 5.618 125.520 119.914 -0.019 0.000 2.328 35 V HA 0.653 4.785 4.120 0.019 0.000 0.278 35 V C 0.356 176.499 176.094 0.083 0.000 1.021 35 V CA -0.551 61.763 62.300 0.024 0.000 0.838 35 V CB 1.516 33.407 31.823 0.113 0.000 0.999 35 V HN 0.778 nan 8.190 nan 0.000 0.447 36 V N 3.793 123.673 119.914 -0.057 0.000 2.439 36 V HA 0.804 4.936 4.120 0.019 0.000 0.282 36 V C -0.281 175.910 176.094 0.161 0.000 1.039 36 V CA -0.164 62.136 62.300 -0.001 0.000 0.913 36 V CB 1.480 33.077 31.823 -0.376 0.000 0.983 36 V HN 0.834 nan 8.190 nan 0.000 0.460 37 D N 2.833 123.364 120.400 0.217 0.000 2.859 37 D HA 0.220 4.872 4.640 0.019 0.000 0.223 37 D C 0.448 176.757 176.300 0.014 0.000 1.218 37 D CA -0.485 53.526 54.000 0.017 0.000 0.850 37 D CB 2.888 43.479 40.800 -0.347 0.000 1.656 37 D HN 0.592 nan 8.370 nan 0.000 0.484 38 K N 1.510 121.919 120.400 0.015 0.000 2.074 38 K HA -0.191 4.140 4.320 0.019 0.000 0.209 38 K C 0.472 177.064 176.600 -0.014 0.000 1.048 38 K CA 1.478 57.780 56.287 0.024 0.000 0.926 38 K CB 0.004 32.517 32.500 0.021 0.000 0.713 38 K HN 0.524 nan 8.250 nan 0.000 0.444 39 N N -3.558 115.085 118.700 -0.096 0.000 2.242 39 N HA 0.219 4.970 4.740 0.019 0.000 0.292 39 N C 0.269 175.637 175.510 -0.236 0.000 1.125 39 N CA 0.079 53.069 53.050 -0.100 0.000 0.783 39 N CB 1.719 40.169 38.487 -0.062 0.000 1.558 39 N HN -0.061 nan 8.380 nan 0.000 0.472 40 E N 0.380 120.531 120.200 -0.083 0.000 2.077 40 E HA -0.195 4.166 4.350 0.019 0.000 0.193 40 E C 1.970 178.543 176.600 -0.045 0.000 0.989 40 E CA 2.068 58.470 56.400 0.003 0.000 0.800 40 E CB -1.845 27.975 29.700 0.200 0.000 0.746 40 E HN 0.736 nan 8.360 nan 0.000 0.452 41 Y N -0.102 120.212 120.300 0.023 0.000 2.556 41 Y HA 0.246 4.807 4.550 0.019 0.000 0.290 41 Y C 2.924 178.880 175.900 0.092 0.000 1.149 41 Y CA 1.864 60.060 58.100 0.160 0.000 1.329 41 Y CB -1.077 37.406 38.460 0.038 0.000 0.975 41 Y HN 0.589 nan 8.280 nan 0.000 0.561 42 A N -0.487 122.230 122.820 -0.171 0.000 1.969 42 A HA 0.047 4.378 4.320 0.019 0.000 0.218 42 A C 1.843 179.323 177.584 -0.174 0.000 1.169 42 A CA 1.368 53.267 52.037 -0.230 0.000 0.635 42 A CB -0.955 17.817 19.000 -0.379 0.000 0.810 42 A HN 0.703 nan 8.150 nan 0.000 0.445 43 F N -0.152 119.794 119.950 -0.007 0.000 2.546 43 F HA -0.029 4.506 4.527 0.013 0.000 0.298 43 F C 1.940 177.651 175.800 -0.148 0.000 1.120 43 F CA 0.867 58.798 58.000 -0.115 0.000 1.456 43 F CB -1.079 37.839 39.000 -0.136 0.000 1.088 43 F HN 0.351 nan 8.300 nan 0.000 0.572 44 H N -0.508 118.591 119.070 0.049 0.000 2.457 44 H HA -0.085 4.480 4.556 0.015 0.000 0.297 44 H C 2.284 177.594 175.328 -0.030 0.000 1.092 44 H CA 1.429 57.480 56.048 0.005 0.000 1.309 44 H CB -0.098 29.660 29.762 -0.007 0.000 1.382 44 H HN 0.128 nan 8.280 nan 0.000 0.535 45 R N 0.016 120.554 120.500 0.063 0.000 2.115 45 R HA 0.043 4.395 4.340 0.019 0.000 0.226 45 R C 0.922 177.179 176.300 -0.071 0.000 1.100 45 R CA 0.595 56.691 56.100 -0.006 0.000 0.980 45 R CB -0.369 29.917 30.300 -0.023 0.000 0.875 45 R HN 0.204 nan 8.270 nan 0.000 0.445 46 L N 2.702 123.840 121.223 -0.141 0.000 2.485 46 L HA 0.082 4.433 4.340 0.019 0.000 0.275 46 L C 0.381 177.127 176.870 -0.207 0.000 1.207 46 L CA -0.593 54.062 54.840 -0.309 0.000 0.855 46 L CB -0.547 41.098 42.059 -0.690 0.000 1.114 46 L HN 0.322 nan 8.230 nan 0.000 0.485 47 N N 1.876 120.485 118.700 -0.152 0.000 2.327 47 N HA 0.184 4.936 4.740 0.019 0.000 0.257 47 N C 0.924 176.431 175.510 -0.005 0.000 1.281 47 N CA 0.102 53.123 53.050 -0.049 0.000 0.942 47 N CB 0.255 38.732 38.487 -0.017 0.000 1.199 47 N HN 0.591 nan 8.380 nan 0.000 0.532 48 S N -0.387 115.319 115.700 0.010 0.000 2.354 48 S HA -0.210 4.271 4.470 0.019 0.000 0.219 48 S C 0.225 174.857 174.600 0.053 0.000 1.035 48 S CA 1.582 59.796 58.200 0.023 0.000 1.037 48 S CB -0.823 62.384 63.200 0.012 0.000 0.956 48 S HN 0.834 nan 8.310 nan 0.000 0.428 49 E N 0.765 120.993 120.200 0.046 0.000 1.795 49 E HA 0.247 4.609 4.350 0.019 0.000 0.261 49 E C -0.871 175.794 176.600 0.107 0.000 1.238 49 E CA -0.031 56.395 56.400 0.043 0.000 1.001 49 E CB -0.495 29.210 29.700 0.009 0.000 1.065 49 E HN 0.365 nan 8.360 nan 0.000 0.418 50 F N 2.288 122.188 119.950 -0.084 0.000 2.831 50 F HA 0.418 4.956 4.527 0.018 0.000 0.346 50 F C 0.564 176.284 175.800 -0.133 0.000 1.224 50 F CA -0.306 57.626 58.000 -0.113 0.000 1.048 50 F CB 1.340 40.274 39.000 -0.109 0.000 1.339 50 F HN 0.343 nan 8.300 nan 0.000 0.514 51 S N 3.563 118.893 115.700 -0.616 0.000 2.528 51 S HA 0.362 4.844 4.470 0.019 0.000 0.219 51 S C 1.175 175.272 174.600 -0.839 0.000 0.985 51 S CA 0.319 58.201 58.200 -0.531 0.000 0.914 51 S CB -0.426 62.561 63.200 -0.354 0.000 0.776 51 S HN 0.817 nan 8.310 nan 0.000 0.526 52 G N 0.456 108.341 108.800 -1.524 0.000 2.716 52 G HA2 0.453 4.425 3.960 0.019 0.000 0.251 52 G HA3 0.453 4.425 3.960 0.019 0.000 0.251 52 G C -0.324 174.037 174.900 -0.899 0.000 1.224 52 G CA -0.350 43.873 45.100 -1.462 0.000 0.891 52 G HN 0.235 nan 8.290 nan 0.000 0.561 53 F N -1.088 118.745 119.950 -0.196 0.000 2.440 53 F HA 0.609 5.147 4.527 0.018 0.000 0.328 53 F C 0.751 176.498 175.800 -0.088 0.000 1.070 53 F CA -1.070 56.870 58.000 -0.100 0.000 1.011 53 F CB 1.801 40.751 39.000 -0.083 0.000 1.226 53 F HN 0.471 nan 8.300 nan 0.000 0.491 54 T N -1.086 113.460 114.554 -0.013 0.000 2.841 54 T HA 0.685 5.046 4.350 0.019 0.000 0.285 54 T C -1.066 173.517 174.700 -0.194 0.000 0.991 54 T CA -0.798 61.111 62.100 -0.319 0.000 0.966 54 T CB 1.009 69.228 68.868 -1.083 0.000 0.962 54 T HN 0.439 nan 8.240 nan 0.000 0.438 55 V N 3.597 123.483 119.914 -0.047 0.000 2.350 55 V HA 0.421 4.552 4.120 0.019 0.000 0.276 55 V C 0.440 176.664 176.094 0.217 0.000 1.028 55 V CA -0.961 61.372 62.300 0.055 0.000 0.860 55 V CB 1.307 33.149 31.823 0.032 0.000 0.990 55 V HN 0.858 nan 8.190 nan 0.000 0.453 56 V N 5.314 125.364 119.914 0.227 0.000 2.498 56 V HA 0.897 5.028 4.120 0.019 0.000 0.279 56 V C 0.635 176.825 176.094 0.160 0.000 1.048 56 V CA 1.166 63.624 62.300 0.264 0.000 0.967 56 V CB 0.908 32.883 31.823 0.254 0.000 0.988 56 V HN 1.212 nan 8.190 nan 0.000 0.473 57 G N 4.602 113.490 108.800 0.146 0.000 2.340 57 G HA2 0.163 4.134 3.960 0.019 0.000 0.300 57 G HA3 0.163 4.134 3.960 0.019 0.000 0.300 57 G C -1.593 173.389 174.900 0.137 0.000 1.488 57 G CA -0.756 44.419 45.100 0.125 0.000 0.878 57 G HN 0.594 nan 8.290 nan 0.000 0.618 58 D N 0.728 121.201 120.400 0.122 0.000 2.325 58 D HA 0.471 5.122 4.640 0.019 0.000 0.251 58 D C 1.475 177.876 176.300 0.169 0.000 1.196 58 D CA 0.473 54.545 54.000 0.120 0.000 0.866 58 D CB 1.519 42.367 40.800 0.079 0.000 1.101 58 D HN 0.649 nan 8.370 nan 0.000 0.476 59 A N 3.725 126.674 122.820 0.214 0.000 2.178 59 A HA -0.030 4.301 4.320 0.019 0.000 0.218 59 A C 1.930 179.658 177.584 0.240 0.000 1.157 59 A CA 1.519 53.721 52.037 0.276 0.000 0.689 59 A CB -0.113 19.065 19.000 0.298 0.000 0.787 59 A HN 0.606 nan 8.150 nan 0.000 0.465 60 A N -0.387 122.500 122.820 0.112 0.000 2.016 60 A HA 0.081 4.413 4.320 0.019 0.000 0.217 60 A C 0.931 178.511 177.584 -0.006 0.000 1.162 60 A CA 0.138 52.108 52.037 -0.112 0.000 0.662 60 A CB -0.102 18.757 19.000 -0.234 0.000 0.812 60 A HN 0.589 nan 8.150 nan 0.000 0.450 61 E N -1.025 119.251 120.200 0.126 0.000 2.373 61 E HA 0.183 4.545 4.350 0.019 0.000 0.267 61 E C 0.199 177.000 176.600 0.336 0.000 1.032 61 E CA -0.496 56.019 56.400 0.191 0.000 0.889 61 E CB 0.560 30.346 29.700 0.144 0.000 0.984 61 E HN 0.401 nan 8.360 nan 0.000 0.425 62 F N 3.254 123.335 119.950 0.219 0.000 2.146 62 F HA -0.152 4.387 4.527 0.020 0.000 0.298 62 F C 2.415 178.344 175.800 0.216 0.000 1.096 62 F CA 2.116 60.266 58.000 0.250 0.000 1.275 62 F CB -0.412 38.716 39.000 0.214 0.000 1.008 62 F HN 0.679 nan 8.300 nan 0.000 0.480 63 E N -0.462 119.816 120.200 0.129 0.000 2.219 63 E HA -0.210 4.151 4.350 0.019 0.000 0.198 63 E C 1.930 178.529 176.600 -0.002 0.000 0.998 63 E CA 1.915 58.326 56.400 0.018 0.000 0.818 63 E CB -1.659 28.092 29.700 0.085 0.000 0.741 63 E HN 0.535 nan 8.360 nan 0.000 0.477 64 T N -0.006 114.586 114.554 0.063 0.000 2.851 64 T HA -0.038 4.324 4.350 0.019 0.000 0.262 64 T C 2.243 176.991 174.700 0.080 0.000 1.043 64 T CA 1.287 63.445 62.100 0.097 0.000 1.140 64 T CB -0.304 68.667 68.868 0.172 0.000 0.872 64 T HN 0.348 nan 8.240 nan 0.000 0.446 65 L N 1.046 122.301 121.223 0.053 0.000 2.083 65 L HA 0.030 4.382 4.340 0.019 0.000 0.209 65 L C 2.615 179.367 176.870 -0.196 0.000 1.083 65 L CA 1.359 56.184 54.840 -0.024 0.000 0.752 65 L CB -1.229 40.836 42.059 0.010 0.000 0.899 65 L HN 0.431 nan 8.230 nan 0.000 0.433 66 K N -0.542 119.753 120.400 -0.175 0.000 2.097 66 K HA -0.189 4.143 4.320 0.019 0.000 0.206 66 K C 2.170 178.761 176.600 -0.015 0.000 1.049 66 K CA 1.448 57.710 56.287 -0.042 0.000 0.933 66 K CB -0.193 32.208 32.500 -0.166 0.000 0.717 66 K HN 0.506 nan 8.250 nan 0.000 0.442 67 E N 0.070 120.254 120.200 -0.027 0.000 2.265 67 E HA -0.161 4.201 4.350 0.019 0.000 0.196 67 E C 1.693 178.290 176.600 -0.004 0.000 0.996 67 E CA 0.674 57.071 56.400 -0.006 0.000 0.832 67 E CB -0.000 29.705 29.700 0.009 0.000 0.756 67 E HN 0.349 nan 8.360 nan 0.000 0.491 68 C N -0.209 119.082 119.300 -0.016 0.000 2.514 68 C HA 0.153 4.624 4.460 0.019 0.000 0.271 68 C C 1.495 176.520 174.990 0.059 0.000 1.399 68 C CA 0.368 59.379 59.018 -0.011 0.000 1.765 68 C CB -0.855 26.844 27.740 -0.069 0.000 1.893 68 C HN 0.599 nan 8.230 nan 0.000 0.531 69 G N 1.427 110.242 108.800 0.023 0.000 2.333 69 G HA2 -0.282 3.689 3.960 0.019 0.000 0.296 69 G HA3 -0.282 3.689 3.960 0.019 0.000 0.296 69 G C 0.465 175.406 174.900 0.069 0.000 1.059 69 G CA 0.378 45.508 45.100 0.050 0.000 1.050 69 G HN 0.526 nan 8.290 nan 0.000 0.508 70 M N -0.458 119.102 119.600 -0.066 0.000 2.460 70 M HA -0.019 4.472 4.480 0.019 0.000 0.263 70 M C 2.625 178.992 176.300 0.111 0.000 1.071 70 M CA 1.967 57.228 55.300 -0.064 0.000 1.096 70 M CB -0.715 31.591 32.600 -0.491 0.000 1.408 70 M HN 0.686 nan 8.290 nan 0.000 0.463 71 E N 1.607 121.935 120.200 0.213 0.000 2.118 71 E HA -0.196 4.166 4.350 0.019 0.000 0.195 71 E C 2.081 178.711 176.600 0.050 0.000 0.992 71 E CA 2.111 58.630 56.400 0.198 0.000 0.804 71 E CB -0.924 28.879 29.700 0.172 0.000 0.741 71 E HN 0.708 nan 8.360 nan 0.000 0.458 72 K N -0.347 120.017 120.400 -0.060 0.000 2.410 72 K HA 0.769 5.101 4.320 0.019 0.000 0.200 72 K C 0.981 177.481 176.600 -0.166 0.000 1.023 72 K CA 0.536 56.702 56.287 -0.202 0.000 1.149 72 K CB -0.356 31.888 32.500 -0.427 0.000 0.859 72 K HN 0.805 nan 8.250 nan 0.000 0.514 73 A N 1.207 124.073 122.820 0.077 0.000 2.331 73 A HA 0.490 4.821 4.320 0.019 0.000 0.283 73 A C 0.063 177.738 177.584 0.152 0.000 1.142 73 A CA -0.286 51.929 52.037 0.297 0.000 0.812 73 A CB 0.476 19.646 19.000 0.284 0.000 1.074 73 A HN 0.302 nan 8.150 nan 0.000 0.497 74 D N 1.074 121.565 120.400 0.152 0.000 2.277 74 D HA 0.125 4.777 4.640 0.019 0.000 0.209 74 D C 0.045 176.351 176.300 0.010 0.000 0.970 74 D CA 1.411 55.445 54.000 0.056 0.000 0.874 74 D CB 0.119 40.940 40.800 0.035 0.000 0.982 74 D HN 0.582 nan 8.370 nan 0.000 0.504 75 M N 0.523 120.132 119.600 0.015 0.000 2.326 75 M HA 0.477 4.969 4.480 0.019 0.000 0.292 75 M C -1.031 175.257 176.300 -0.020 0.000 1.081 75 M CA -0.548 54.711 55.300 -0.069 0.000 0.919 75 M CB 3.398 35.940 32.600 -0.097 0.000 1.634 75 M HN -0.211 nan 8.290 nan 0.000 0.451 76 V N 2.742 122.609 119.914 -0.079 0.000 2.417 76 V HA 0.712 4.844 4.120 0.019 0.000 0.291 76 V C -1.585 174.478 176.094 -0.051 0.000 1.024 76 V CA -0.469 61.870 62.300 0.064 0.000 0.861 76 V CB 1.141 33.037 31.823 0.121 0.000 0.985 76 V HN 0.720 nan 8.190 nan 0.000 0.436 77 F N 4.672 124.750 119.950 0.214 0.000 2.332 77 F HA 0.643 5.181 4.527 0.019 0.000 0.368 77 F C 0.736 176.805 175.800 0.449 0.000 1.110 77 F CA -0.763 57.399 58.000 0.270 0.000 1.087 77 F CB 1.818 40.845 39.000 0.045 0.000 1.235 77 F HN 0.655 nan 8.300 nan 0.000 0.470 78 A N 4.492 127.628 122.820 0.526 0.000 2.437 78 A HA 0.445 4.776 4.320 0.019 0.000 0.303 78 A C -0.588 177.283 177.584 0.478 0.000 1.324 78 A CA 0.064 52.341 52.037 0.400 0.000 0.983 78 A CB -0.579 18.540 19.000 0.198 0.000 1.142 78 A HN 0.731 nan 8.150 nan 0.000 0.541 79 F N 1.690 121.794 119.950 0.256 0.000 2.810 79 F HA 0.143 4.681 4.527 0.018 0.000 0.353 79 F C 1.414 177.297 175.800 0.139 0.000 1.227 79 F CA 0.114 58.223 58.000 0.182 0.000 1.210 79 F CB 0.637 39.737 39.000 0.168 0.000 1.039 79 F HN 0.597 nan 8.300 nan 0.000 0.509 80 T N -2.315 112.364 114.554 0.209 0.000 2.754 80 T HA 0.096 4.458 4.350 0.019 0.000 0.286 80 T C 1.309 176.044 174.700 0.059 0.000 0.997 80 T CA -0.327 61.858 62.100 0.141 0.000 0.982 80 T CB 0.799 69.753 68.868 0.143 0.000 1.027 80 T HN 0.270 nan 8.240 nan 0.000 0.529 81 N N -0.408 118.321 118.700 0.048 0.000 2.521 81 N HA -0.008 4.743 4.740 0.019 0.000 0.188 81 N C -0.113 175.409 175.510 0.020 0.000 1.146 81 N CA 0.180 53.240 53.050 0.018 0.000 0.893 81 N CB -0.228 38.269 38.487 0.017 0.000 0.975 81 N HN 0.711 nan 8.380 nan 0.000 0.451 82 D N 0.187 120.614 120.400 0.045 0.000 2.256 82 D HA 0.115 4.767 4.640 0.019 0.000 0.240 82 D C -0.224 176.133 176.300 0.096 0.000 1.062 82 D CA -0.421 53.615 54.000 0.060 0.000 0.832 82 D CB 1.518 42.357 40.800 0.065 0.000 1.135 82 D HN -0.161 nan 8.370 nan 0.000 0.484 83 D N 1.709 122.169 120.400 0.100 0.000 2.084 83 D HA -0.134 4.518 4.640 0.019 0.000 0.194 83 D C 1.810 178.299 176.300 0.315 0.000 0.990 83 D CA 1.141 55.251 54.000 0.182 0.000 0.826 83 D CB 0.080 40.964 40.800 0.141 0.000 0.971 83 D HN 0.320 nan 8.370 nan 0.000 0.453 84 S N 0.103 115.933 115.700 0.216 0.000 2.370 84 S HA -0.138 4.343 4.470 0.019 0.000 0.226 84 S C 2.117 176.890 174.600 0.289 0.000 1.033 84 S CA 1.484 59.828 58.200 0.239 0.000 1.011 84 S CB -0.473 62.805 63.200 0.130 0.000 0.852 84 S HN 0.310 nan 8.310 nan 0.000 0.457 85 T N 2.895 117.570 114.554 0.201 0.000 2.643 85 T HA -0.089 4.273 4.350 0.019 0.000 0.264 85 T C 1.755 176.599 174.700 0.240 0.000 1.045 85 T CA 1.411 63.623 62.100 0.186 0.000 1.155 85 T CB -0.598 68.342 68.868 0.119 0.000 0.863 85 T HN 0.289 nan 8.240 nan 0.000 0.420 86 N N 0.852 119.696 118.700 0.240 0.000 2.137 86 N HA -0.074 4.677 4.740 0.019 0.000 0.190 86 N C 1.456 177.197 175.510 0.384 0.000 1.017 86 N CA 0.834 54.041 53.050 0.261 0.000 0.859 86 N CB -0.632 37.987 38.487 0.220 0.000 1.002 86 N HN 0.337 nan 8.380 nan 0.000 0.428 87 F N 0.656 120.798 119.950 0.319 0.000 2.075 87 F HA -0.139 4.399 4.527 0.019 0.000 0.297 87 F C 2.179 177.988 175.800 0.015 0.000 1.113 87 F CA 1.069 59.074 58.000 0.008 0.000 1.218 87 F CB -0.797 38.047 39.000 -0.261 0.000 0.984 87 F HN 0.021 nan 8.300 nan 0.000 0.472 88 F N 0.737 120.625 119.950 -0.104 0.000 2.095 88 F HA -0.197 4.342 4.527 0.019 0.000 0.298 88 F C 2.127 177.814 175.800 -0.190 0.000 1.104 88 F CA 1.923 59.811 58.000 -0.186 0.000 1.232 88 F CB -0.627 38.360 39.000 -0.022 0.000 0.987 88 F HN 0.007 nan 8.300 nan 0.000 0.475 89 I N -0.277 120.261 120.570 -0.053 0.000 2.118 89 I HA -0.390 3.791 4.170 0.019 0.000 0.241 89 I C 2.460 178.378 176.117 -0.331 0.000 1.070 89 I CA 1.730 62.843 61.300 -0.311 0.000 1.327 89 I CB -0.825 36.905 38.000 -0.450 0.000 1.034 89 I HN 0.100 nan 8.210 nan 0.000 0.405 90 S N 0.491 116.067 115.700 -0.206 0.000 2.359 90 S HA -0.174 4.308 4.470 0.019 0.000 0.224 90 S C 2.000 176.460 174.600 -0.234 0.000 1.035 90 S CA 1.330 59.439 58.200 -0.152 0.000 1.018 90 S CB -0.246 62.950 63.200 -0.005 0.000 0.876 90 S HN 0.314 nan 8.310 nan 0.000 0.448 91 M N 2.114 121.478 119.600 -0.394 0.000 2.117 91 M HA -0.049 4.443 4.480 0.019 0.000 0.262 91 M C 1.862 178.075 176.300 -0.146 0.000 1.065 91 M CA 1.128 56.257 55.300 -0.285 0.000 1.114 91 M CB -1.615 30.655 32.600 -0.549 0.000 1.361 91 M HN 0.372 nan 8.290 nan 0.000 0.408 92 N N 0.411 118.938 118.700 -0.290 0.000 2.084 92 N HA -0.094 4.658 4.740 0.019 0.000 0.190 92 N C 1.757 177.364 175.510 0.162 0.000 1.030 92 N CA 1.559 54.572 53.050 -0.061 0.000 0.849 92 N CB -0.027 38.390 38.487 -0.116 0.000 1.012 92 N HN 0.315 nan 8.380 nan 0.000 0.423 93 A N 1.705 124.522 122.820 -0.006 0.000 1.865 93 A HA -0.199 4.133 4.320 0.019 0.000 0.217 93 A C 2.271 179.862 177.584 0.012 0.000 1.191 93 A CA 1.602 53.653 52.037 0.023 0.000 0.623 93 A CB -0.587 18.379 19.000 -0.057 0.000 0.826 93 A HN 0.231 nan 8.150 nan 0.000 0.444 94 R N -2.219 118.201 120.500 -0.134 0.000 2.062 94 R HA -0.078 4.274 4.340 0.019 0.000 0.229 94 R C 1.618 177.693 176.300 -0.374 0.000 1.128 94 R CA 1.801 57.699 56.100 -0.337 0.000 0.960 94 R CB -0.333 29.607 30.300 -0.600 0.000 0.855 94 R HN 0.584 nan 8.270 nan 0.000 0.432 95 Y N -2.037 118.240 120.300 -0.037 0.000 2.458 95 Y HA 0.233 4.795 4.550 0.019 0.000 0.254 95 Y C 1.532 177.401 175.900 -0.052 0.000 1.120 95 Y CA 0.140 58.209 58.100 -0.052 0.000 1.282 95 Y CB 0.430 38.837 38.460 -0.089 0.000 1.109 95 Y HN 0.062 nan 8.280 nan 0.000 0.526 96 M N -2.296 117.368 119.600 0.106 0.000 2.449 96 M HA 0.247 4.739 4.480 0.019 0.000 0.262 96 M C -0.025 176.128 176.300 -0.246 0.000 1.152 96 M CA 1.057 56.337 55.300 -0.034 0.000 1.104 96 M CB 0.393 33.012 32.600 0.031 0.000 1.416 96 M HN 0.104 nan 8.290 nan 0.000 0.519 97 F N -0.782 119.187 119.950 0.032 0.000 2.798 97 F HA 0.374 4.913 4.527 0.019 0.000 0.328 97 F C 0.542 176.340 175.800 -0.003 0.000 1.098 97 F CA -0.655 57.361 58.000 0.028 0.000 1.172 97 F CB 0.053 39.077 39.000 0.040 0.000 1.072 97 F HN -0.037 nan 8.300 nan 0.000 0.555 98 N N 2.044 120.804 118.700 0.101 0.000 2.700 98 N HA -0.220 4.531 4.740 0.019 0.000 0.265 98 N C -0.131 175.394 175.510 0.024 0.000 0.975 98 N CA 0.818 53.879 53.050 0.018 0.000 0.800 98 N CB -0.692 37.794 38.487 -0.001 0.000 0.908 98 N HN 0.284 nan 8.380 nan 0.000 0.551 99 V N 0.067 119.998 119.914 0.029 0.000 2.508 99 V HA 0.387 4.518 4.120 0.019 0.000 0.281 99 V C 1.484 177.556 176.094 -0.036 0.000 1.041 99 V CA 0.910 63.218 62.300 0.014 0.000 1.016 99 V CB 0.600 32.436 31.823 0.021 0.000 0.984 99 V HN 0.479 nan 8.190 nan 0.000 0.478 100 E N 4.321 124.504 120.200 -0.028 0.000 2.031 100 E HA -0.113 4.249 4.350 0.019 0.000 0.193 100 E C 0.974 177.540 176.600 -0.058 0.000 0.994 100 E CA 1.591 57.966 56.400 -0.042 0.000 0.800 100 E CB -0.216 29.469 29.700 -0.026 0.000 0.752 100 E HN 0.804 nan 8.360 nan 0.000 0.447 101 N N 0.152 118.813 118.700 -0.065 0.000 2.469 101 N HA 0.403 5.154 4.740 0.019 0.000 0.253 101 N C -1.050 174.377 175.510 -0.138 0.000 0.970 101 N CA -0.050 52.941 53.050 -0.099 0.000 0.940 101 N CB 1.698 40.118 38.487 -0.111 0.000 1.128 101 N HN 0.338 nan 8.380 nan 0.000 0.503 102 V N 0.276 120.114 119.914 -0.126 0.000 2.444 102 V HA 0.650 4.781 4.120 0.019 0.000 0.294 102 V C 0.078 176.106 176.094 -0.110 0.000 1.022 102 V CA -0.855 61.369 62.300 -0.127 0.000 0.850 102 V CB 1.174 32.954 31.823 -0.073 0.000 0.992 102 V HN 0.195 nan 8.190 nan 0.000 0.426 103 I N 3.195 123.648 120.570 -0.196 0.000 2.378 103 I HA 0.914 5.096 4.170 0.019 0.000 0.291 103 I C 0.650 176.869 176.117 0.171 0.000 0.992 103 I CA -0.325 60.938 61.300 -0.062 0.000 1.154 103 I CB 1.064 38.932 38.000 -0.220 0.000 1.315 103 I HN 1.192 nan 8.210 nan 0.000 0.448 104 A N 4.616 127.523 122.820 0.146 0.000 2.342 104 A HA 0.772 5.104 4.320 0.019 0.000 0.323 104 A C 0.046 177.509 177.584 -0.201 0.000 1.125 104 A CA -0.847 51.227 52.037 0.063 0.000 0.785 104 A CB 0.883 19.938 19.000 0.092 0.000 1.221 104 A HN 0.937 nan 8.150 nan 0.000 0.463 105 R N 2.439 122.637 120.500 -0.503 0.000 2.242 105 R HA 0.475 4.827 4.340 0.019 0.000 0.334 105 R C -1.598 174.425 176.300 -0.461 0.000 1.071 105 R CA -0.005 55.633 56.100 -0.771 0.000 0.922 105 R CB 0.262 29.702 30.300 -1.434 0.000 1.023 105 R HN 0.393 nan 8.270 nan 0.000 0.458 106 V N 5.564 125.230 119.914 -0.414 0.000 2.378 106 V HA 0.055 4.186 4.120 0.019 0.000 0.288 106 V C 0.654 176.614 176.094 -0.224 0.000 1.016 106 V CA -0.680 61.388 62.300 -0.387 0.000 0.840 106 V CB 0.862 32.318 31.823 -0.611 0.000 0.994 106 V HN 0.820 nan 8.190 nan 0.000 0.431 107 Y N 2.280 122.492 120.300 -0.147 0.000 2.153 107 Y HA -0.007 4.555 4.550 0.019 0.000 0.289 107 Y C 1.299 177.158 175.900 -0.068 0.000 1.119 107 Y CA 1.180 59.225 58.100 -0.092 0.000 1.116 107 Y CB 0.038 38.462 38.460 -0.060 0.000 1.004 107 Y HN 0.833 nan 8.280 nan 0.000 0.501 108 D N 1.419 121.788 120.400 -0.051 0.000 2.346 108 D HA 0.138 4.790 4.640 0.019 0.000 0.260 108 D C -1.955 174.322 176.300 -0.038 0.000 1.252 108 D CA -1.968 52.013 54.000 -0.031 0.000 0.895 108 D CB 1.329 42.122 40.800 -0.011 0.000 1.097 108 D HN 0.227 nan 8.370 nan 0.000 0.489 109 P HA -0.103 nan 4.420 nan 0.000 0.220 109 P C 0.903 178.194 177.300 -0.015 0.000 1.148 109 P CA 0.705 63.786 63.100 -0.032 0.000 0.803 109 P CB 0.400 32.087 31.700 -0.023 0.000 0.782 110 E N -0.002 120.194 120.200 -0.007 0.000 2.268 110 E HA -0.112 4.249 4.350 0.019 0.000 0.195 110 E C 1.572 178.181 176.600 0.016 0.000 0.995 110 E CA 0.927 57.328 56.400 0.002 0.000 0.836 110 E CB -0.303 29.395 29.700 -0.002 0.000 0.763 110 E HN 0.431 nan 8.360 nan 0.000 0.491 111 K N 0.305 120.721 120.400 0.027 0.000 2.305 111 K HA 0.041 4.373 4.320 0.019 0.000 0.199 111 K C 2.215 178.921 176.600 0.177 0.000 1.047 111 K CA 0.350 56.691 56.287 0.089 0.000 0.976 111 K CB -0.013 32.561 32.500 0.124 0.000 0.765 111 K HN -0.020 nan 8.250 nan 0.000 0.474 112 I N 1.743 122.347 120.570 0.056 0.000 2.143 112 I HA -0.332 3.849 4.170 0.019 0.000 0.245 112 I C 2.410 178.618 176.117 0.152 0.000 1.068 112 I CA 1.780 63.100 61.300 0.034 0.000 1.326 112 I CB -1.092 36.894 38.000 -0.024 0.000 1.028 112 I HN 0.238 nan 8.210 nan 0.000 0.412 113 K N -0.421 120.043 120.400 0.108 0.000 2.044 113 K HA -0.184 4.148 4.320 0.019 0.000 0.210 113 K C 2.177 178.854 176.600 0.128 0.000 1.049 113 K CA 1.492 57.837 56.287 0.097 0.000 0.927 113 K CB -1.469 31.063 32.500 0.053 0.000 0.713 113 K HN 0.583 nan 8.250 nan 0.000 0.443 114 I N 0.075 120.714 120.570 0.116 0.000 2.756 114 I HA 0.004 4.185 4.170 0.019 0.000 0.262 114 I C 1.712 177.889 176.117 0.100 0.000 1.225 114 I CA 0.830 62.151 61.300 0.034 0.000 1.472 114 I CB -1.100 36.811 38.000 -0.149 0.000 1.094 114 I HN 0.339 nan 8.210 nan 0.000 0.454 115 F N 1.552 121.560 119.950 0.097 0.000 2.074 115 F HA 0.022 4.561 4.527 0.018 0.000 0.293 115 F C 2.859 178.749 175.800 0.150 0.000 1.116 115 F CA 1.906 60.030 58.000 0.208 0.000 1.212 115 F CB -1.300 37.794 39.000 0.158 0.000 0.998 115 F HN 0.266 nan 8.300 nan 0.000 0.471 116 E N 0.464 120.844 120.200 0.300 0.000 2.204 116 E HA -0.200 4.161 4.350 0.019 0.000 0.195 116 E C 1.739 178.424 176.600 0.140 0.000 0.990 116 E CA 1.495 58.002 56.400 0.178 0.000 0.821 116 E CB -1.063 28.712 29.700 0.125 0.000 0.750 116 E HN 0.608 nan 8.360 nan 0.000 0.477 117 E N 0.028 120.312 120.200 0.139 0.000 2.409 117 E HA -0.049 4.312 4.350 0.019 0.000 0.198 117 E C 0.898 177.580 176.600 0.137 0.000 1.024 117 E CA 0.522 56.988 56.400 0.110 0.000 0.861 117 E CB 0.123 29.873 29.700 0.083 0.000 0.788 117 E HN 0.372 nan 8.360 nan 0.000 0.521 118 N N -0.289 118.519 118.700 0.180 0.000 2.187 118 N HA 0.051 4.802 4.740 0.019 0.000 0.212 118 N C 0.319 175.921 175.510 0.154 0.000 1.152 118 N CA 0.533 53.725 53.050 0.236 0.000 0.872 118 N CB 1.600 40.265 38.487 0.296 0.000 1.025 118 N HN 0.140 nan 8.380 nan 0.000 0.514 119 G N 1.196 110.065 108.800 0.115 0.000 2.298 119 G HA2 -0.246 3.726 3.960 0.019 0.000 0.287 119 G HA3 -0.246 3.726 3.960 0.019 0.000 0.287 119 G C -0.268 174.658 174.900 0.043 0.000 1.075 119 G CA 0.024 45.157 45.100 0.056 0.000 0.960 119 G HN 0.136 nan 8.290 nan 0.000 0.502 120 I N 0.080 120.722 120.570 0.121 0.000 2.390 120 I HA 0.783 4.964 4.170 0.019 0.000 0.283 120 I C 0.897 177.104 176.117 0.150 0.000 1.016 120 I CA -1.010 60.377 61.300 0.146 0.000 1.151 120 I CB 0.374 38.547 38.000 0.287 0.000 1.293 120 I HN 0.860 nan 8.210 nan 0.000 0.458 121 K N 2.298 122.741 120.400 0.073 0.000 2.485 121 K HA 0.479 4.811 4.320 0.019 0.000 0.277 121 K C 0.431 177.064 176.600 0.055 0.000 0.990 121 K CA 0.237 56.557 56.287 0.055 0.000 0.994 121 K CB -0.125 32.390 32.500 0.025 0.000 0.906 121 K HN 1.039 nan 8.250 nan 0.000 0.488 122 T N -2.134 112.435 114.554 0.025 0.000 2.861 122 T HA 0.612 4.974 4.350 0.019 0.000 0.287 122 T C -0.618 174.073 174.700 -0.016 0.000 1.003 122 T CA -0.659 61.410 62.100 -0.051 0.000 0.977 122 T CB 1.046 69.822 68.868 -0.154 0.000 0.996 122 T HN 0.451 nan 8.240 nan 0.000 0.448 123 I N 2.108 122.666 120.570 -0.021 0.000 2.359 123 I HA 0.482 4.663 4.170 0.019 0.000 0.284 123 I C 0.414 176.479 176.117 -0.088 0.000 1.018 123 I CA -1.188 60.124 61.300 0.020 0.000 1.173 123 I CB 0.127 38.246 38.000 0.198 0.000 1.326 123 I HN 1.148 nan 8.210 nan 0.000 0.462 124 C N 9.632 128.892 119.300 -0.067 0.000 2.298 124 C HA 0.588 5.059 4.460 0.019 0.000 0.323 124 C C -0.517 174.445 174.990 -0.048 0.000 1.284 124 C CA -1.695 57.270 59.018 -0.089 0.000 1.577 124 C CB 1.397 29.084 27.740 -0.089 0.000 2.249 124 C HN 0.742 nan 8.230 nan 0.000 0.497 125 P HA -0.082 nan 4.420 nan 0.000 0.216 125 P C 1.422 178.711 177.300 -0.018 0.000 1.153 125 P CA 2.381 65.466 63.100 -0.024 0.000 0.848 125 P CB 0.068 31.751 31.700 -0.029 0.000 0.787 126 A N 0.590 123.394 122.820 -0.027 0.000 1.902 126 A HA -0.089 4.242 4.320 0.019 0.000 0.217 126 A C 2.702 180.277 177.584 -0.014 0.000 1.181 126 A CA 2.587 54.612 52.037 -0.020 0.000 0.623 126 A CB -1.852 17.134 19.000 -0.023 0.000 0.818 126 A HN 0.159 nan 8.150 nan 0.000 0.443 127 V N -1.203 118.700 119.914 -0.018 0.000 2.427 127 V HA -0.113 4.019 4.120 0.019 0.000 0.248 127 V C 2.638 178.730 176.094 -0.002 0.000 1.051 127 V CA 2.485 64.779 62.300 -0.011 0.000 1.048 127 V CB -0.822 30.992 31.823 -0.014 0.000 0.666 127 V HN 0.331 nan 8.190 nan 0.000 0.456 128 L N -1.581 119.642 121.223 -0.000 0.000 2.156 128 L HA -0.092 4.260 4.340 0.019 0.000 0.208 128 L C 2.609 179.483 176.870 0.006 0.000 1.095 128 L CA 2.175 57.020 54.840 0.008 0.000 0.770 128 L CB -0.735 41.333 42.059 0.015 0.000 0.914 128 L HN 0.802 nan 8.230 nan 0.000 0.439 129 M N -0.607 118.994 119.600 0.002 0.000 2.156 129 M HA -0.097 4.394 4.480 0.019 0.000 0.264 129 M C 2.267 178.568 176.300 0.001 0.000 1.067 129 M CA 1.538 56.839 55.300 0.002 0.000 1.131 129 M CB -0.312 32.287 32.600 -0.001 0.000 1.368 129 M HN 0.226 nan 8.290 nan 0.000 0.416 130 I N 0.015 120.585 120.570 0.000 0.000 2.381 130 I HA -0.287 3.895 4.170 0.019 0.000 0.255 130 I C 2.094 178.213 176.117 0.003 0.000 1.140 130 I CA 1.566 62.867 61.300 0.001 0.000 1.404 130 I CB -1.888 36.111 38.000 -0.000 0.000 1.075 130 I HN 0.473 nan 8.210 nan 0.000 0.433 131 E N 0.921 121.123 120.200 0.004 0.000 2.017 131 E HA -0.221 4.140 4.350 0.019 0.000 0.193 131 E C 2.678 179.281 176.600 0.005 0.000 0.997 131 E CA 1.775 58.179 56.400 0.006 0.000 0.804 131 E CB -0.376 29.328 29.700 0.008 0.000 0.757 131 E HN 0.725 nan 8.360 nan 0.000 0.448 132 K N 1.051 121.454 120.400 0.005 0.000 2.057 132 K HA 0.014 4.346 4.320 0.019 0.000 0.206 132 K C 2.273 178.875 176.600 0.003 0.000 1.050 132 K CA 1.398 57.688 56.287 0.005 0.000 0.935 132 K CB -1.679 30.824 32.500 0.005 0.000 0.715 132 K HN 0.181 nan 8.250 nan 0.000 0.439 133 V N 0.852 120.767 119.914 0.002 0.000 3.026 133 V HA -0.030 4.101 4.120 0.019 0.000 0.265 133 V C 2.655 178.750 176.094 0.002 0.000 1.121 133 V CA 2.975 65.275 62.300 0.002 0.000 1.142 133 V CB -1.649 30.174 31.823 0.001 0.000 0.730 133 V HN 0.627 nan 8.190 nan 0.000 0.503 134 K N 0.350 120.752 120.400 0.002 0.000 2.103 134 K HA 0.209 4.540 4.320 0.019 0.000 0.204 134 K C 1.485 178.086 176.600 0.003 0.000 1.052 134 K CA 1.637 57.926 56.287 0.003 0.000 0.945 134 K CB -1.038 nan 32.500 nan 0.000 0.722 134 K HN 1.096 nan 8.250 nan 0.000 0.443 135 E N 0.000 120.202 120.200 0.003 0.000 2.725 135 E HA 0.000 4.362 4.350 0.019 0.000 0.291 135 E CA 0.000 56.402 56.400 0.003 0.000 0.976 135 E CB 0.000 29.702 29.700 0.003 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440