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 2xm3_1_C DATA FIRST_RESID 7 DATA SEQUENCE PLEMKKGRGY VYQLEYHLIW CVKYRHQVLV GEVADGLKDI LRDIAAQNGL DATA SEQUENCE EVITMEVMPD HVHLLLSATP QQAIPDFVKA LKGASARRMF VAYPQLKEKL DATA SEQUENCE WGGNLWNPSY CILTVSENTR AQIQKYIE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.314 177.300 0.023 0.000 1.155 7 P CA 0.000 63.128 63.100 0.047 0.000 0.800 7 P CB 0.000 31.720 31.700 0.033 0.000 0.726 8 L N 1.527 122.766 121.223 0.027 0.000 2.416 8 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 8 L C 1.027 177.852 176.870 -0.074 0.000 1.161 8 L CA -0.187 54.613 54.840 -0.067 0.000 0.845 8 L CB 0.406 42.331 42.059 -0.223 0.000 1.119 8 L HN 0.349 nan 8.230 nan 0.000 0.464 9 E N 3.534 123.681 120.200 -0.089 0.000 2.290 9 E HA 0.303 4.653 4.350 -0.000 0.000 0.277 9 E C -0.648 175.873 176.600 -0.132 0.000 1.035 9 E CA -0.038 56.308 56.400 -0.090 0.000 0.873 9 E CB 1.344 30.995 29.700 -0.082 0.000 1.029 9 E HN 0.343 nan 8.360 nan 0.000 0.419 10 M N 2.981 122.499 119.600 -0.137 0.000 2.322 10 M HA 0.244 4.724 4.480 -0.000 0.000 0.286 10 M C -1.477 174.676 176.300 -0.245 0.000 1.111 10 M CA -0.405 54.779 55.300 -0.193 0.000 0.941 10 M CB 1.760 34.273 32.600 -0.145 0.000 1.671 10 M HN 0.136 nan 8.290 nan 0.000 0.470 11 K N 3.309 123.435 120.400 -0.457 0.000 2.098 11 K HA 0.574 4.894 4.320 -0.000 0.000 0.261 11 K C -1.026 175.277 176.600 -0.494 0.000 0.987 11 K CA -0.805 55.165 56.287 -0.530 0.000 0.916 11 K CB 1.542 33.585 32.500 -0.763 0.000 1.039 11 K HN 0.549 nan 8.250 nan 0.000 0.455 12 K N 0.505 120.790 120.400 -0.191 0.000 2.270 12 K HA 0.453 4.773 4.320 -0.000 0.000 0.255 12 K C -0.262 176.420 176.600 0.137 0.000 0.936 12 K CA -0.687 55.594 56.287 -0.011 0.000 0.809 12 K CB 2.060 34.549 32.500 -0.018 0.000 1.131 12 K HN 0.770 nan 8.250 nan 0.000 0.427 13 G N 0.508 109.421 108.800 0.188 0.000 3.140 13 G HA2 0.189 4.149 3.960 -0.000 0.000 0.271 13 G HA3 0.189 4.149 3.960 -0.000 0.000 0.271 13 G C 0.212 174.890 174.900 -0.371 0.000 1.370 13 G CA -0.435 44.701 45.100 0.061 0.000 1.014 13 G HN 0.515 nan 8.290 nan 0.000 0.541 14 R N -0.663 119.532 120.500 -0.509 0.000 2.080 14 R HA 0.043 4.383 4.340 -0.000 0.000 0.236 14 R C 1.672 177.679 176.300 -0.487 0.000 1.137 14 R CA 2.316 58.178 56.100 -0.396 0.000 0.943 14 R CB -0.726 29.446 30.300 -0.213 0.000 0.846 14 R HN 0.606 nan 8.270 nan 0.000 0.431 15 G N -1.401 106.867 108.800 -0.886 0.000 4.432 15 G HA2 0.336 4.296 3.960 -0.000 0.000 0.294 15 G HA3 0.336 4.296 3.960 -0.000 0.000 0.294 15 G C -1.197 173.569 174.900 -0.223 0.000 1.141 15 G CA -0.106 44.761 45.100 -0.389 0.000 0.895 15 G HN 0.341 nan 8.290 nan 0.000 0.548 16 Y N -2.215 118.143 120.300 0.098 0.000 2.620 16 Y HA 0.599 5.149 4.550 -0.000 0.000 0.331 16 Y C -0.877 175.156 175.900 0.222 0.000 1.173 16 Y CA -2.002 56.180 58.100 0.137 0.000 1.076 16 Y CB 0.903 39.430 38.460 0.111 0.000 1.336 16 Y HN 0.307 nan 8.280 nan 0.000 0.459 17 V N 0.564 120.707 119.914 0.382 0.000 2.604 17 V HA 0.961 5.081 4.120 -0.000 0.000 0.305 17 V C -1.235 175.044 176.094 0.307 0.000 1.043 17 V CA -0.985 61.468 62.300 0.254 0.000 0.888 17 V CB 1.180 33.074 31.823 0.119 0.000 0.995 17 V HN 1.207 nan 8.190 nan 0.000 0.429 18 Y N 1.370 121.713 120.300 0.072 0.000 2.725 18 Y HA 0.867 5.417 4.550 -0.000 0.000 0.333 18 Y C -0.979 174.903 175.900 -0.029 0.000 1.242 18 Y CA -1.138 56.970 58.100 0.014 0.000 1.059 18 Y CB 1.914 40.387 38.460 0.021 0.000 1.306 18 Y HN 0.727 nan 8.280 nan 0.000 0.454 19 Q N 1.835 121.676 119.800 0.068 0.000 2.759 19 Q HA 0.518 4.858 4.340 -0.000 0.000 0.225 19 Q C -2.622 173.386 176.000 0.014 0.000 0.823 19 Q CA -0.266 55.519 55.803 -0.030 0.000 0.828 19 Q CB 1.172 29.843 28.738 -0.113 0.000 1.425 19 Q HN 0.828 nan 8.270 nan 0.000 0.449 20 L N 3.092 124.346 121.223 0.052 0.000 2.343 20 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 20 L C -0.295 176.389 176.870 -0.309 0.000 0.996 20 L CA -0.493 54.261 54.840 -0.145 0.000 0.831 20 L CB 1.806 43.826 42.059 -0.065 0.000 1.232 20 L HN 0.527 nan 8.230 nan 0.000 0.413 21 E N 2.998 122.916 120.200 -0.470 0.000 2.266 21 E HA 0.589 4.939 4.350 -0.000 0.000 0.268 21 E C -1.720 174.577 176.600 -0.505 0.000 0.879 21 E CA -0.815 55.363 56.400 -0.370 0.000 0.762 21 E CB 2.736 32.338 29.700 -0.163 0.000 1.199 21 E HN 0.317 nan 8.360 nan 0.000 0.422 22 Y N -0.059 120.288 120.300 0.079 0.000 2.512 22 Y HA 0.288 4.838 4.550 0.000 0.000 0.348 22 Y C -0.327 175.689 175.900 0.194 0.000 0.990 22 Y CA -1.163 57.024 58.100 0.144 0.000 1.033 22 Y CB 1.654 40.230 38.460 0.195 0.000 1.259 22 Y HN 0.545 nan 8.280 nan 0.000 0.461 23 H N 3.192 122.422 119.070 0.268 0.000 2.541 23 H HA 0.513 5.069 4.556 -0.000 0.000 0.316 23 H C -1.815 173.652 175.328 0.231 0.000 1.043 23 H CA -1.239 54.929 56.048 0.200 0.000 1.232 23 H CB 1.175 31.029 29.762 0.154 0.000 1.406 23 H HN 0.598 nan 8.280 nan 0.000 0.469 24 L N 6.657 128.132 121.223 0.420 0.000 2.346 24 L HA 0.623 4.963 4.340 -0.000 0.000 0.274 24 L C -1.350 175.639 176.870 0.199 0.000 1.007 24 L CA -0.529 54.483 54.840 0.287 0.000 0.818 24 L CB 0.990 43.263 42.059 0.357 0.000 1.284 24 L HN 0.680 nan 8.230 nan 0.000 0.424 25 I N 4.089 124.740 120.570 0.134 0.000 2.752 25 I HA 0.566 4.736 4.170 -0.000 0.000 0.295 25 I C -1.547 174.663 176.117 0.156 0.000 1.219 25 I CA -0.361 60.908 61.300 -0.052 0.000 1.030 25 I CB 1.974 39.810 38.000 -0.273 0.000 1.259 25 I HN 0.860 nan 8.210 nan 0.000 0.423 26 W N 4.437 125.628 121.300 -0.181 0.000 3.025 26 W HA 0.810 5.470 4.660 0.000 0.000 0.343 26 W C -2.002 174.447 176.519 -0.116 0.000 1.246 26 W CA -0.712 56.532 57.345 -0.168 0.000 1.178 26 W CB 0.512 29.819 29.460 -0.255 0.000 1.463 26 W HN 0.453 nan 8.180 nan 0.000 0.578 27 C N 0.847 120.274 119.300 0.210 0.000 2.771 27 C HA 0.752 5.212 4.460 -0.000 0.000 0.333 27 C C 0.374 175.628 174.990 0.439 0.000 1.267 27 C CA -0.772 58.365 59.018 0.198 0.000 1.721 27 C CB 1.513 29.320 27.740 0.112 0.000 2.222 27 C HN 0.535 nan 8.230 nan 0.000 0.485 28 V N 2.102 122.245 119.914 0.382 0.000 2.686 28 V HA 0.162 4.282 4.120 -0.000 0.000 0.295 28 V C 0.358 176.528 176.094 0.126 0.000 1.055 28 V CA -0.057 62.457 62.300 0.356 0.000 1.050 28 V CB 0.830 32.779 31.823 0.211 0.000 0.984 28 V HN 0.825 nan 8.190 nan 0.000 0.482 29 K N 3.912 124.312 120.400 -0.001 0.000 2.484 29 K HA 0.008 4.328 4.320 -0.000 0.000 0.280 29 K C -0.072 176.238 176.600 -0.483 0.000 1.013 29 K CA 0.651 56.742 56.287 -0.325 0.000 1.029 29 K CB -0.648 31.583 32.500 -0.447 0.000 0.902 29 K HN 0.618 nan 8.250 nan 0.000 0.481 30 Y N 1.384 121.552 120.300 -0.220 0.000 4.929 30 Y HA -0.390 4.160 4.550 -0.000 0.000 0.253 30 Y C 0.782 176.529 175.900 -0.255 0.000 0.946 30 Y CA 0.813 58.703 58.100 -0.349 0.000 1.905 30 Y CB -1.587 36.395 38.460 -0.797 0.000 1.400 30 Y HN 0.863 nan 8.280 nan 0.000 0.531 31 R N 0.238 120.719 120.500 -0.032 0.000 3.770 31 R HA -0.199 4.141 4.340 -0.000 0.000 0.305 31 R C -0.542 175.855 176.300 0.163 0.000 1.184 31 R CA 0.773 56.915 56.100 0.069 0.000 0.823 31 R CB -1.373 28.968 30.300 0.069 0.000 1.285 31 R HN 0.485 nan 8.270 nan 0.000 0.499 32 H N 1.212 120.360 119.070 0.130 0.000 2.928 32 H HA 0.023 4.579 4.556 -0.000 0.000 0.338 32 H C 0.584 175.957 175.328 0.074 0.000 1.047 32 H CA 0.339 56.447 56.048 0.101 0.000 1.435 32 H CB 0.558 30.383 29.762 0.104 0.000 1.428 32 H HN 0.274 nan 8.280 nan 0.000 0.590 33 Q N 2.993 122.898 119.800 0.175 0.000 3.150 33 Q HA 0.131 4.471 4.340 -0.000 0.000 0.297 33 Q C 0.972 177.003 176.000 0.052 0.000 1.382 33 Q CA -0.232 55.630 55.803 0.098 0.000 1.059 33 Q CB 0.270 29.052 28.738 0.074 0.000 1.559 33 Q HN 0.511 nan 8.270 nan 0.000 0.548 34 V N -2.806 117.139 119.914 0.051 0.000 3.471 34 V HA 0.086 4.206 4.120 -0.000 0.000 0.258 34 V C 0.644 176.709 176.094 -0.049 0.000 1.192 34 V CA 0.075 62.372 62.300 -0.005 0.000 1.116 34 V CB 0.072 31.889 31.823 -0.009 0.000 0.792 34 V HN 0.328 nan 8.190 nan 0.000 0.459 35 L N 4.221 125.427 121.223 -0.029 0.000 2.391 35 L HA 0.457 4.797 4.340 -0.000 0.000 0.249 35 L C -0.020 176.811 176.870 -0.064 0.000 1.308 35 L CA -0.000 54.809 54.840 -0.051 0.000 1.209 35 L CB -0.365 41.693 42.059 -0.003 0.000 1.401 35 L HN 0.474 nan 8.230 nan 0.000 0.416 36 V N -1.304 118.558 119.914 -0.087 0.000 2.925 36 V HA 1.035 5.155 4.120 -0.000 0.000 0.311 36 V C 0.599 176.634 176.094 -0.098 0.000 1.104 36 V CA -0.129 62.126 62.300 -0.075 0.000 0.954 36 V CB 1.309 33.102 31.823 -0.050 0.000 1.022 36 V HN 0.659 nan 8.190 nan 0.000 0.427 37 G N 3.630 112.386 108.800 -0.074 0.000 2.561 37 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.289 37 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.289 37 G C 0.775 175.620 174.900 -0.092 0.000 1.169 37 G CA 1.351 46.410 45.100 -0.069 0.000 0.980 37 G HN 1.805 nan 8.290 nan 0.000 0.550 38 E N 0.589 120.727 120.200 -0.105 0.000 2.268 38 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 38 E C 2.582 178.999 176.600 -0.305 0.000 0.995 38 E CA 2.480 58.815 56.400 -0.108 0.000 0.836 38 E CB -0.284 29.404 29.700 -0.019 0.000 0.763 38 E HN 1.378 nan 8.360 nan 0.000 0.491 39 V N -0.551 119.070 119.914 -0.488 0.000 2.453 39 V HA -0.038 4.082 4.120 -0.000 0.000 0.247 39 V C 2.456 178.351 176.094 -0.331 0.000 1.048 39 V CA 1.443 63.278 62.300 -0.774 0.000 1.049 39 V CB -0.503 30.943 31.823 -0.628 0.000 0.672 39 V HN 0.320 nan 8.190 nan 0.000 0.457 40 A N 0.370 123.080 122.820 -0.183 0.000 1.930 40 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 40 A C 1.973 179.534 177.584 -0.037 0.000 1.175 40 A CA 1.746 53.734 52.037 -0.080 0.000 0.627 40 A CB -0.782 18.177 19.000 -0.067 0.000 0.815 40 A HN 0.590 nan 8.150 nan 0.000 0.443 41 D N -0.089 120.286 120.400 -0.041 0.000 2.097 41 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 41 D C 2.112 178.446 176.300 0.056 0.000 0.989 41 D CA 1.545 55.550 54.000 0.008 0.000 0.827 41 D CB -0.725 40.083 40.800 0.012 0.000 0.966 41 D HN 0.421 nan 8.370 nan 0.000 0.456 42 G N 1.353 110.209 108.800 0.094 0.000 2.459 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 42 G C 1.641 176.648 174.900 0.178 0.000 1.183 42 G CA 0.703 45.934 45.100 0.219 0.000 0.776 42 G HN 0.250 nan 8.290 nan 0.000 0.552 43 L N 0.624 121.937 121.223 0.150 0.000 2.129 43 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 43 L C 2.667 179.620 176.870 0.138 0.000 1.087 43 L CA 2.107 57.048 54.840 0.170 0.000 0.757 43 L CB -0.426 41.736 42.059 0.172 0.000 0.896 43 L HN 0.179 nan 8.230 nan 0.000 0.434 44 K N -0.616 119.839 120.400 0.090 0.000 2.057 44 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 44 K C 1.810 178.456 176.600 0.077 0.000 1.050 44 K CA 1.549 57.877 56.287 0.069 0.000 0.935 44 K CB -0.207 32.317 32.500 0.040 0.000 0.715 44 K HN 0.400 nan 8.250 nan 0.000 0.439 45 D N 0.807 121.257 120.400 0.083 0.000 2.084 45 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 45 D C 1.952 178.303 176.300 0.085 0.000 0.990 45 D CA 1.146 55.191 54.000 0.075 0.000 0.826 45 D CB -0.217 40.629 40.800 0.077 0.000 0.971 45 D HN 0.149 nan 8.370 nan 0.000 0.453 46 I N 0.873 121.509 120.570 0.110 0.000 2.151 46 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 46 I C 2.503 178.693 176.117 0.122 0.000 1.080 46 I CA 0.863 62.233 61.300 0.118 0.000 1.339 46 I CB -0.196 37.895 38.000 0.151 0.000 1.039 46 I HN -0.017 nan 8.210 nan 0.000 0.409 47 L N -0.048 121.260 121.223 0.142 0.000 2.093 47 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 47 L C 2.748 179.675 176.870 0.096 0.000 1.085 47 L CA 1.269 56.196 54.840 0.144 0.000 0.755 47 L CB -0.538 41.627 42.059 0.176 0.000 0.904 47 L HN 0.186 nan 8.230 nan 0.000 0.435 48 R N -0.174 120.371 120.500 0.076 0.000 2.075 48 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 48 R C 1.877 178.204 176.300 0.045 0.000 1.126 48 R CA 1.326 57.457 56.100 0.052 0.000 0.963 48 R CB -0.337 29.988 30.300 0.042 0.000 0.858 48 R HN 0.323 nan 8.270 nan 0.000 0.435 49 D N 0.888 121.319 120.400 0.051 0.000 2.097 49 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 49 D C 1.923 178.247 176.300 0.041 0.000 0.989 49 D CA 1.150 55.175 54.000 0.043 0.000 0.827 49 D CB -0.189 40.639 40.800 0.046 0.000 0.966 49 D HN 0.169 nan 8.370 nan 0.000 0.456 50 I N 1.119 121.720 120.570 0.052 0.000 2.226 50 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 50 I C 2.467 178.603 176.117 0.031 0.000 1.100 50 I CA 1.077 62.404 61.300 0.045 0.000 1.374 50 I CB -0.221 37.815 38.000 0.059 0.000 1.057 50 I HN -0.071 nan 8.210 nan 0.000 0.413 51 A N 0.772 123.611 122.820 0.031 0.000 1.883 51 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 51 A C 2.537 180.120 177.584 -0.002 0.000 1.186 51 A CA 2.138 54.179 52.037 0.006 0.000 0.624 51 A CB -0.976 18.029 19.000 0.008 0.000 0.822 51 A HN 0.444 nan 8.150 nan 0.000 0.444 52 A N -0.880 121.946 122.820 0.010 0.000 1.930 52 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 52 A C 2.188 179.778 177.584 0.011 0.000 1.175 52 A CA 1.806 53.849 52.037 0.009 0.000 0.627 52 A CB -0.577 18.431 19.000 0.014 0.000 0.815 52 A HN 0.702 nan 8.150 nan 0.000 0.443 53 Q N -0.193 119.616 119.800 0.015 0.000 2.226 53 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 53 Q C 1.011 177.019 176.000 0.013 0.000 0.975 53 Q CA 1.563 57.375 55.803 0.016 0.000 0.866 53 Q CB -0.127 28.623 28.738 0.020 0.000 0.915 53 Q HN 0.681 nan 8.270 nan 0.000 0.440 54 N N -0.928 117.777 118.700 0.009 0.000 2.270 54 N HA 0.079 4.819 4.740 -0.000 0.000 0.198 54 N C 0.236 175.743 175.510 -0.005 0.000 1.117 54 N CA 0.752 53.807 53.050 0.007 0.000 0.845 54 N CB 1.165 39.661 38.487 0.016 0.000 0.980 54 N HN 0.422 nan 8.380 nan 0.000 0.486 55 G N 1.347 110.144 108.800 -0.006 0.000 2.160 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 55 G C -0.093 174.789 174.900 -0.029 0.000 1.008 55 G CA 0.014 45.111 45.100 -0.007 0.000 0.724 55 G HN 0.235 nan 8.290 nan 0.000 0.514 56 L N 0.093 121.282 121.223 -0.057 0.000 2.325 56 L HA 0.547 4.887 4.340 -0.000 0.000 0.279 56 L C 0.586 177.422 176.870 -0.056 0.000 1.054 56 L CA -0.680 54.099 54.840 -0.101 0.000 0.804 56 L CB 1.617 43.566 42.059 -0.184 0.000 1.200 56 L HN 0.205 nan 8.230 nan 0.000 0.436 57 E N 2.030 122.201 120.200 -0.048 0.000 2.134 57 E HA 0.274 4.624 4.350 -0.000 0.000 0.278 57 E C -1.273 175.312 176.600 -0.026 0.000 0.959 57 E CA -0.651 55.735 56.400 -0.024 0.000 0.783 57 E CB 1.808 31.502 29.700 -0.011 0.000 1.095 57 E HN 0.273 nan 8.360 nan 0.000 0.399 58 V N 7.504 127.410 119.914 -0.013 0.000 2.322 58 V HA 0.080 4.200 4.120 -0.000 0.000 0.258 58 V C 1.304 177.394 176.094 -0.006 0.000 1.074 58 V CA 0.113 62.411 62.300 -0.003 0.000 0.909 58 V CB 0.338 32.167 31.823 0.010 0.000 1.090 58 V HN 0.798 nan 8.190 nan 0.000 0.486 59 I N 2.855 123.419 120.570 -0.011 0.000 2.252 59 I HA -0.048 4.122 4.170 -0.000 0.000 0.245 59 I C 0.918 177.022 176.117 -0.023 0.000 1.102 59 I CA 1.353 62.641 61.300 -0.020 0.000 1.385 59 I CB 0.106 38.089 38.000 -0.028 0.000 1.064 59 I HN 0.561 nan 8.210 nan 0.000 0.414 60 T N 1.031 115.573 114.554 -0.021 0.000 2.916 60 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 60 T C -0.854 173.841 174.700 -0.008 0.000 1.119 60 T CA -0.513 61.570 62.100 -0.027 0.000 1.008 60 T CB 2.700 71.533 68.868 -0.058 0.000 1.129 60 T HN 0.036 nan 8.240 nan 0.000 0.480 61 M N 2.547 122.140 119.600 -0.012 0.000 2.324 61 M HA 0.732 5.212 4.480 -0.000 0.000 0.288 61 M C -2.129 174.158 176.300 -0.021 0.000 1.097 61 M CA -0.441 54.856 55.300 -0.005 0.000 0.928 61 M CB 2.025 34.627 32.600 0.003 0.000 1.648 61 M HN 0.471 nan 8.290 nan 0.000 0.460 62 E N 3.128 123.313 120.200 -0.024 0.000 2.278 62 E HA 0.542 4.892 4.350 -0.000 0.000 0.272 62 E C -1.943 174.611 176.600 -0.076 0.000 0.890 62 E CA -0.365 56.010 56.400 -0.041 0.000 0.770 62 E CB 2.506 32.177 29.700 -0.048 0.000 1.212 62 E HN 0.505 nan 8.360 nan 0.000 0.415 63 V N 5.354 125.210 119.914 -0.096 0.000 2.347 63 V HA 0.471 4.591 4.120 -0.000 0.000 0.280 63 V C -0.153 175.843 176.094 -0.163 0.000 1.021 63 V CA -0.674 61.540 62.300 -0.143 0.000 0.847 63 V CB 0.972 32.743 31.823 -0.086 0.000 0.990 63 V HN 0.632 nan 8.190 nan 0.000 0.444 64 M N 5.608 125.035 119.600 -0.289 0.000 2.654 64 M HA 0.504 4.984 4.480 -0.000 0.000 0.310 64 M C -1.836 174.350 176.300 -0.190 0.000 1.211 64 M CA -2.924 52.207 55.300 -0.282 0.000 0.947 64 M CB 0.409 32.687 32.600 -0.536 0.000 1.647 64 M HN 0.090 nan 8.290 nan 0.000 0.481 65 P HA -0.192 nan 4.420 nan 0.000 0.217 65 P C 0.202 177.522 177.300 0.032 0.000 1.151 65 P CA 1.763 64.853 63.100 -0.016 0.000 0.849 65 P CB 0.063 31.771 31.700 0.013 0.000 0.787 66 D N -3.580 116.864 120.400 0.073 0.000 2.469 66 D HA 0.020 4.660 4.640 -0.000 0.000 0.215 66 D C 0.430 176.851 176.300 0.202 0.000 1.154 66 D CA -0.230 53.864 54.000 0.156 0.000 0.832 66 D CB -0.566 40.342 40.800 0.180 0.000 1.008 66 D HN 0.322 nan 8.370 nan 0.000 0.506 67 H N -2.268 116.778 119.070 -0.040 0.000 3.037 67 H HA 0.565 5.121 4.556 -0.000 0.000 0.336 67 H C -1.974 173.154 175.328 -0.333 0.000 1.323 67 H CA -0.923 55.004 56.048 -0.202 0.000 1.159 67 H CB 0.687 30.320 29.762 -0.215 0.000 1.882 67 H HN -0.180 nan 8.280 nan 0.000 0.535 68 V N 1.935 121.461 119.914 -0.646 0.000 2.680 68 V HA 0.331 4.451 4.120 -0.000 0.000 0.309 68 V C -0.379 175.348 176.094 -0.613 0.000 1.052 68 V CA -0.646 61.199 62.300 -0.758 0.000 0.908 68 V CB 1.814 32.815 31.823 -1.371 0.000 1.001 68 V HN 0.755 nan 8.190 nan 0.000 0.431 69 H N 4.748 123.661 119.070 -0.263 0.000 2.589 69 H HA 0.631 5.187 4.556 0.000 0.000 0.335 69 H C -1.154 174.169 175.328 -0.009 0.000 1.019 69 H CA -0.345 55.698 56.048 -0.009 0.000 1.213 69 H CB 2.124 31.956 29.762 0.115 0.000 1.472 69 H HN 0.397 nan 8.280 nan 0.000 0.508 70 L N 3.681 125.036 121.223 0.219 0.000 2.370 70 L HA 0.338 4.678 4.340 -0.000 0.000 0.266 70 L C -0.912 176.084 176.870 0.209 0.000 1.002 70 L CA -1.139 53.801 54.840 0.166 0.000 0.818 70 L CB 2.663 44.830 42.059 0.179 0.000 1.325 70 L HN 0.241 nan 8.230 nan 0.000 0.418 71 L N 3.817 125.094 121.223 0.089 0.000 2.342 71 L HA 0.608 4.948 4.340 -0.000 0.000 0.276 71 L C -1.149 175.752 176.870 0.051 0.000 0.997 71 L CA -0.048 54.822 54.840 0.050 0.000 0.838 71 L CB 1.306 43.330 42.059 -0.060 0.000 1.224 71 L HN 0.402 nan 8.230 nan 0.000 0.416 72 L N 2.934 124.209 121.223 0.088 0.000 2.330 72 L HA 0.724 5.064 4.340 -0.000 0.000 0.271 72 L C 0.026 176.904 176.870 0.014 0.000 1.013 72 L CA -0.642 54.220 54.840 0.036 0.000 0.816 72 L CB 2.056 44.116 42.059 0.001 0.000 1.287 72 L HN 0.607 nan 8.230 nan 0.000 0.435 73 S N 0.644 116.331 115.700 -0.021 0.000 2.502 73 S HA 0.902 5.372 4.470 -0.000 0.000 0.304 73 S C -0.791 173.802 174.600 -0.012 0.000 1.097 73 S CA -0.219 57.968 58.200 -0.022 0.000 1.045 73 S CB 1.489 64.680 63.200 -0.016 0.000 1.019 73 S HN 0.770 nan 8.310 nan 0.000 0.481 74 A N 2.632 125.469 122.820 0.028 0.000 2.552 74 A HA 0.914 5.234 4.320 -0.000 0.000 0.288 74 A C 0.018 177.632 177.584 0.051 0.000 1.193 74 A CA -0.530 51.522 52.037 0.024 0.000 0.713 74 A CB 0.983 19.996 19.000 0.021 0.000 1.305 74 A HN 0.995 nan 8.150 nan 0.000 0.424 75 T N -2.457 112.044 114.554 -0.089 0.000 2.936 75 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 75 T C -2.326 172.108 174.700 -0.443 0.000 1.003 75 T CA -1.651 60.177 62.100 -0.454 0.000 1.005 75 T CB 1.279 69.943 68.868 -0.341 0.000 1.097 75 T HN 0.183 nan 8.240 nan 0.000 0.532 76 P HA 0.025 nan 4.420 nan 0.000 0.223 76 P C 1.089 178.202 177.300 -0.313 0.000 1.151 76 P CA 0.714 63.528 63.100 -0.476 0.000 0.787 76 P CB 0.044 31.323 31.700 -0.701 0.000 0.788 77 Q N -1.142 118.465 119.800 -0.321 0.000 2.432 77 Q HA 0.029 4.369 4.340 -0.000 0.000 0.205 77 Q C 0.495 176.454 176.000 -0.067 0.000 0.945 77 Q CA 0.620 56.320 55.803 -0.171 0.000 0.924 77 Q CB -0.378 28.274 28.738 -0.143 0.000 1.016 77 Q HN 0.406 nan 8.270 nan 0.000 0.503 78 Q N 0.439 120.223 119.800 -0.026 0.000 2.361 78 Q HA 0.495 4.835 4.340 -0.000 0.000 0.250 78 Q C -0.880 175.220 176.000 0.166 0.000 1.023 78 Q CA -0.439 55.422 55.803 0.097 0.000 0.915 78 Q CB 1.208 30.010 28.738 0.106 0.000 1.238 78 Q HN 0.201 nan 8.270 nan 0.000 0.451 79 A N 2.983 125.831 122.820 0.048 0.000 2.354 79 A HA 0.215 4.535 4.320 -0.000 0.000 0.269 79 A C 0.858 178.217 177.584 -0.375 0.000 1.109 79 A CA -0.352 51.629 52.037 -0.093 0.000 0.800 79 A CB 0.267 19.199 19.000 -0.113 0.000 1.045 79 A HN 0.964 nan 8.150 nan 0.000 0.489 80 I N 2.290 122.513 120.570 -0.578 0.000 2.118 80 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 80 I C -0.611 174.872 176.117 -1.057 0.000 1.070 80 I CA 1.773 62.375 61.300 -1.164 0.000 1.327 80 I CB -1.007 36.574 38.000 -0.698 0.000 1.034 80 I HN 0.500 nan 8.210 nan 0.000 0.405 81 P HA -0.119 nan 4.420 nan 0.000 0.218 81 P C 0.891 177.938 177.300 -0.422 0.000 1.149 81 P CA 1.338 64.176 63.100 -0.435 0.000 0.817 81 P CB -0.024 31.548 31.700 -0.214 0.000 0.785 82 D N -0.750 119.426 120.400 -0.373 0.000 2.084 82 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 82 D C 1.765 177.943 176.300 -0.203 0.000 0.985 82 D CA 1.184 55.046 54.000 -0.230 0.000 0.826 82 D CB -0.913 39.815 40.800 -0.122 0.000 0.978 82 D HN 0.313 nan 8.370 nan 0.000 0.456 83 F N -0.091 119.739 119.950 -0.200 0.000 2.325 83 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 83 F C 2.009 177.643 175.800 -0.276 0.000 1.090 83 F CA 0.271 58.153 58.000 -0.196 0.000 1.392 83 F CB -0.694 38.214 39.000 -0.153 0.000 1.053 83 F HN -0.237 nan 8.300 nan 0.000 0.521 84 V N 1.376 120.980 119.914 -0.516 0.000 2.427 84 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 84 V C 2.700 178.509 176.094 -0.474 0.000 1.051 84 V CA 2.185 64.134 62.300 -0.585 0.000 1.048 84 V CB -0.719 30.471 31.823 -1.055 0.000 0.666 84 V HN 0.434 nan 8.190 nan 0.000 0.456 85 K N 0.355 120.535 120.400 -0.368 0.000 2.026 85 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 85 K C 2.199 178.699 176.600 -0.166 0.000 1.048 85 K CA 1.580 57.723 56.287 -0.239 0.000 0.929 85 K CB -0.320 32.076 32.500 -0.175 0.000 0.713 85 K HN 0.403 nan 8.250 nan 0.000 0.439 86 A N 1.623 124.370 122.820 -0.121 0.000 1.845 86 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 86 A C 2.187 179.732 177.584 -0.065 0.000 1.195 86 A CA 1.594 53.598 52.037 -0.055 0.000 0.616 86 A CB -0.873 18.124 19.000 -0.005 0.000 0.832 86 A HN 0.331 nan 8.150 nan 0.000 0.443 87 L N -0.678 120.481 121.223 -0.107 0.000 2.013 87 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 87 L C 2.671 179.400 176.870 -0.235 0.000 1.073 87 L CA 2.132 56.890 54.840 -0.136 0.000 0.753 87 L CB -0.443 41.514 42.059 -0.170 0.000 0.890 87 L HN 0.394 nan 8.230 nan 0.000 0.432 88 K N -0.645 119.469 120.400 -0.477 0.000 2.067 88 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 88 K C 2.188 178.827 176.600 0.066 0.000 1.048 88 K CA 1.005 57.007 56.287 -0.475 0.000 0.954 88 K CB -0.404 31.537 32.500 -0.931 0.000 0.737 88 K HN 0.336 nan 8.250 nan 0.000 0.444 89 G N 1.634 110.428 108.800 -0.010 0.000 2.433 89 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 89 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 89 G C 1.684 176.649 174.900 0.108 0.000 1.186 89 G CA 1.060 46.201 45.100 0.069 0.000 0.779 89 G HN 0.335 nan 8.290 nan 0.000 0.543 90 A N 1.116 123.982 122.820 0.077 0.000 1.930 90 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 90 A C 2.740 180.409 177.584 0.142 0.000 1.175 90 A CA 2.467 54.558 52.037 0.090 0.000 0.627 90 A CB -0.697 18.340 19.000 0.061 0.000 0.815 90 A HN 0.744 nan 8.150 nan 0.000 0.443 91 S N 0.205 116.030 115.700 0.208 0.000 2.402 91 S HA 0.058 4.528 4.470 -0.000 0.000 0.229 91 S C 2.081 176.842 174.600 0.268 0.000 1.021 91 S CA 1.271 59.646 58.200 0.291 0.000 0.974 91 S CB -0.612 62.852 63.200 0.440 0.000 0.800 91 S HN 0.841 nan 8.310 nan 0.000 0.484 92 A N 2.748 125.744 122.820 0.294 0.000 1.877 92 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 92 A C 2.279 179.948 177.584 0.142 0.000 1.186 92 A CA 1.842 53.906 52.037 0.045 0.000 0.620 92 A CB -0.885 18.164 19.000 0.083 0.000 0.822 92 A HN 0.532 nan 8.150 nan 0.000 0.443 93 R N 0.130 120.736 120.500 0.176 0.000 2.094 93 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 93 R C 2.248 178.633 176.300 0.143 0.000 1.137 93 R CA 2.222 58.422 56.100 0.167 0.000 0.943 93 R CB -0.561 29.804 30.300 0.109 0.000 0.850 93 R HN 0.569 nan 8.270 nan 0.000 0.433 94 R N -0.769 119.795 120.500 0.107 0.000 2.075 94 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 94 R C 2.329 178.659 176.300 0.050 0.000 1.126 94 R CA 1.608 57.752 56.100 0.072 0.000 0.963 94 R CB -0.296 30.047 30.300 0.072 0.000 0.858 94 R HN 0.250 nan 8.270 nan 0.000 0.435 95 M N -0.211 119.421 119.600 0.053 0.000 2.108 95 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 95 M C 2.076 178.377 176.300 0.002 0.000 1.066 95 M CA 1.683 57.007 55.300 0.040 0.000 1.107 95 M CB -0.766 31.774 32.600 -0.100 0.000 1.356 95 M HN 0.115 nan 8.290 nan 0.000 0.406 96 F N -0.422 119.542 119.950 0.024 0.000 2.234 96 F HA -0.173 4.354 4.527 0.000 0.000 0.299 96 F C 2.449 178.246 175.800 -0.005 0.000 1.087 96 F CA 0.620 58.629 58.000 0.015 0.000 1.340 96 F CB -0.357 38.640 39.000 -0.004 0.000 1.031 96 F HN -0.131 nan 8.300 nan 0.000 0.500 97 V N -0.286 119.716 119.914 0.147 0.000 2.270 97 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 97 V C 2.476 178.528 176.094 -0.070 0.000 1.043 97 V CA 1.890 64.214 62.300 0.041 0.000 1.014 97 V CB -0.991 30.843 31.823 0.018 0.000 0.645 97 V HN 0.329 nan 8.190 nan 0.000 0.447 98 A N -1.567 121.129 122.820 -0.206 0.000 2.015 98 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 98 A C 0.985 178.078 177.584 -0.819 0.000 1.163 98 A CA 1.177 52.886 52.037 -0.547 0.000 0.646 98 A CB -0.370 18.175 19.000 -0.758 0.000 0.806 98 A HN 0.662 nan 8.150 nan 0.000 0.448 99 Y N -1.740 118.579 120.300 0.031 0.000 2.584 99 Y HA 0.324 4.874 4.550 0.000 0.000 0.358 99 Y C -2.079 173.863 175.900 0.070 0.000 1.028 99 Y CA -2.044 56.071 58.100 0.025 0.000 1.148 99 Y CB 0.887 39.336 38.460 -0.018 0.000 1.126 99 Y HN 0.141 nan 8.280 nan 0.000 0.658 100 P HA -0.263 nan 4.420 nan 0.000 0.220 100 P C 1.568 178.979 177.300 0.185 0.000 1.144 100 P CA 1.484 64.686 63.100 0.169 0.000 0.800 100 P CB 0.299 32.059 31.700 0.100 0.000 0.772 101 Q N -0.241 119.661 119.800 0.170 0.000 2.364 101 Q HA -0.128 4.212 4.340 -0.000 0.000 0.209 101 Q C 1.784 177.876 176.000 0.154 0.000 0.977 101 Q CA 1.282 57.168 55.803 0.140 0.000 0.885 101 Q CB -1.307 27.496 28.738 0.108 0.000 0.941 101 Q HN 0.328 nan 8.270 nan 0.000 0.464 102 L N 0.535 121.870 121.223 0.187 0.000 2.141 102 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 102 L C 2.354 179.424 176.870 0.334 0.000 1.094 102 L CA 1.144 56.088 54.840 0.174 0.000 0.763 102 L CB -0.302 41.762 42.059 0.008 0.000 0.908 102 L HN 0.124 nan 8.230 nan 0.000 0.437 103 K N 0.075 120.708 120.400 0.389 0.000 2.442 103 K HA -0.184 4.136 4.320 -0.000 0.000 0.198 103 K C 1.790 178.604 176.600 0.356 0.000 1.044 103 K CA 0.895 57.398 56.287 0.361 0.000 0.948 103 K CB -0.005 32.629 32.500 0.225 0.000 0.762 103 K HN 0.375 nan 8.250 nan 0.000 0.472 104 E N 0.542 120.906 120.200 0.274 0.000 2.072 104 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 104 E C 1.454 178.289 176.600 0.392 0.000 0.985 104 E CA 1.119 57.665 56.400 0.242 0.000 0.801 104 E CB 0.243 30.022 29.700 0.131 0.000 0.750 104 E HN 0.192 nan 8.360 nan 0.000 0.452 105 K N -0.400 120.199 120.400 0.332 0.000 2.348 105 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 105 K C 0.091 176.840 176.600 0.248 0.000 1.052 105 K CA 0.220 56.675 56.287 0.280 0.000 1.004 105 K CB 0.751 33.254 32.500 0.006 0.000 0.873 105 K HN 0.011 nan 8.250 nan 0.000 0.523 106 L N 1.327 122.722 121.223 0.287 0.000 2.457 106 L HA 0.277 4.617 4.340 -0.000 0.000 0.252 106 L C -0.423 176.554 176.870 0.178 0.000 1.132 106 L CA -0.696 54.239 54.840 0.159 0.000 0.938 106 L CB 0.482 42.731 42.059 0.317 0.000 1.246 106 L HN 0.281 nan 8.230 nan 0.000 0.476 107 W N 0.236 121.625 121.300 0.148 0.000 3.220 107 W HA 0.426 5.086 4.660 -0.000 0.000 0.328 107 W C 1.141 177.670 176.519 0.017 0.000 1.205 107 W CA -0.220 57.150 57.345 0.042 0.000 1.773 107 W CB -0.151 29.326 29.460 0.028 0.000 1.086 107 W HN 0.334 nan 8.180 nan 0.000 0.622 108 G N 0.781 109.420 108.800 -0.268 0.000 2.920 108 G HA2 0.294 4.254 3.960 -0.000 0.000 0.208 108 G HA3 0.294 4.254 3.960 -0.000 0.000 0.208 108 G C 1.412 176.270 174.900 -0.069 0.000 1.159 108 G CA 0.341 45.363 45.100 -0.131 0.000 0.784 108 G HN 0.936 nan 8.290 nan 0.000 0.535 109 G N -0.583 108.141 108.800 -0.126 0.000 2.159 109 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.227 109 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.227 109 G C -0.103 174.755 174.900 -0.069 0.000 0.986 109 G CA -0.072 44.933 45.100 -0.158 0.000 0.651 109 G HN 0.501 nan 8.290 nan 0.000 0.523 110 N N -0.460 118.250 118.700 0.016 0.000 2.225 110 N HA 0.570 5.310 4.740 -0.000 0.000 0.298 110 N C 0.427 176.040 175.510 0.172 0.000 1.076 110 N CA -0.477 52.625 53.050 0.086 0.000 0.792 110 N CB 1.988 40.459 38.487 -0.026 0.000 1.498 110 N HN 0.199 nan 8.380 nan 0.000 0.474 111 L N 0.185 121.419 121.223 0.019 0.000 2.537 111 L HA 0.478 4.818 4.340 -0.000 0.000 0.224 111 L C -0.501 176.119 176.870 -0.417 0.000 1.065 111 L CA 0.576 55.162 54.840 -0.423 0.000 0.860 111 L CB 0.295 41.702 42.059 -1.087 0.000 1.086 111 L HN 0.503 nan 8.230 nan 0.000 0.482 112 W N 0.300 121.629 121.300 0.047 0.000 2.639 112 W HA 0.379 5.039 4.660 0.000 0.000 0.347 112 W C 0.221 176.721 176.519 -0.032 0.000 1.067 112 W CA -0.997 56.380 57.345 0.054 0.000 1.218 112 W CB 0.583 30.082 29.460 0.064 0.000 1.393 112 W HN -0.062 nan 8.180 nan 0.000 0.557 113 N N 2.658 121.541 118.700 0.305 0.000 2.492 113 N HA 0.048 4.788 4.740 -0.000 0.000 0.262 113 N C -1.141 174.425 175.510 0.093 0.000 1.202 113 N CA -0.891 52.214 53.050 0.092 0.000 0.926 113 N CB 1.214 39.763 38.487 0.102 0.000 1.078 113 N HN 0.124 nan 8.380 nan 0.000 0.454 114 P HA 0.013 nan 4.420 nan 0.000 0.242 114 P C -0.708 176.591 177.300 -0.001 0.000 1.197 114 P CA 0.482 63.587 63.100 0.008 0.000 0.765 114 P CB 0.309 31.996 31.700 -0.022 0.000 0.936 115 S N -0.242 115.455 115.700 -0.004 0.000 2.648 115 S HA 0.640 5.110 4.470 -0.000 0.000 0.305 115 S C -0.608 174.011 174.600 0.031 0.000 1.094 115 S CA -0.426 57.736 58.200 -0.064 0.000 0.983 115 S CB 0.954 64.085 63.200 -0.116 0.000 1.101 115 S HN 0.167 nan 8.310 nan 0.000 0.514 116 Y N -1.738 118.523 120.300 -0.064 0.000 2.581 116 Y HA 0.799 5.349 4.550 -0.000 0.000 0.345 116 Y C -0.660 175.215 175.900 -0.043 0.000 1.036 116 Y CA -1.435 56.642 58.100 -0.037 0.000 1.042 116 Y CB 0.517 38.916 38.460 -0.102 0.000 1.289 116 Y HN 0.731 nan 8.280 nan 0.000 0.471 117 C N 4.478 123.857 119.300 0.133 0.000 2.408 117 C HA 0.860 5.320 4.460 -0.000 0.000 0.321 117 C C -0.841 174.223 174.990 0.124 0.000 1.245 117 C CA -0.766 58.264 59.018 0.021 0.000 1.523 117 C CB -0.151 27.558 27.740 -0.051 0.000 2.178 117 C HN 0.949 nan 8.230 nan 0.000 0.488 118 I N 6.421 127.062 120.570 0.118 0.000 2.656 118 I HA 0.631 4.801 4.170 -0.000 0.000 0.292 118 I C -1.831 174.372 176.117 0.144 0.000 1.144 118 I CA -0.581 60.816 61.300 0.161 0.000 1.038 118 I CB 1.643 39.768 38.000 0.208 0.000 1.244 118 I HN 0.506 nan 8.210 nan 0.000 0.420 119 L N 6.032 127.375 121.223 0.199 0.000 2.410 119 L HA 0.466 4.806 4.340 -0.000 0.000 0.270 119 L C 0.254 177.291 176.870 0.278 0.000 0.983 119 L CA -0.553 54.407 54.840 0.199 0.000 0.822 119 L CB 1.649 43.804 42.059 0.159 0.000 1.285 119 L HN 0.673 nan 8.230 nan 0.000 0.409 120 T N 0.085 114.779 114.554 0.235 0.000 2.856 120 T HA 0.546 4.895 4.350 -0.000 0.000 0.306 120 T C 0.138 174.879 174.700 0.067 0.000 1.062 120 T CA -0.527 61.664 62.100 0.153 0.000 1.083 120 T CB 1.346 70.273 68.868 0.099 0.000 0.984 120 T HN 0.277 nan 8.240 nan 0.000 0.542 121 V N 1.491 121.389 119.914 -0.028 0.000 2.686 121 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 121 V C -0.028 176.031 176.094 -0.058 0.000 1.065 121 V CA -1.046 61.242 62.300 -0.020 0.000 0.894 121 V CB 2.317 34.135 31.823 -0.008 0.000 1.004 121 V HN 1.073 nan 8.190 nan 0.000 0.424 122 S N 2.545 118.223 115.700 -0.037 0.000 2.455 122 S HA 0.107 4.577 4.470 -0.000 0.000 0.278 122 S C 1.028 175.596 174.600 -0.052 0.000 1.216 122 S CA -0.163 58.010 58.200 -0.046 0.000 1.055 122 S CB 1.073 64.255 63.200 -0.030 0.000 0.939 122 S HN 0.944 nan 8.310 nan 0.000 0.494 123 E N 4.854 125.014 120.200 -0.067 0.000 2.072 123 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 123 E C -0.039 176.526 176.600 -0.057 0.000 0.982 123 E CA 1.312 57.673 56.400 -0.065 0.000 0.803 123 E CB 0.089 29.742 29.700 -0.077 0.000 0.755 123 E HN 0.713 nan 8.360 nan 0.000 0.453 124 N N -0.593 118.071 118.700 -0.061 0.000 2.476 124 N HA 0.281 5.021 4.740 -0.000 0.000 0.276 124 N C -0.824 174.663 175.510 -0.037 0.000 1.204 124 N CA -0.024 52.995 53.050 -0.052 0.000 0.974 124 N CB 1.274 39.721 38.487 -0.067 0.000 1.204 124 N HN 0.124 nan 8.380 nan 0.000 0.543 125 T N -2.387 112.151 114.554 -0.026 0.000 2.882 125 T HA 0.203 4.553 4.350 -0.000 0.000 0.287 125 T C 1.091 175.785 174.700 -0.011 0.000 1.014 125 T CA -0.513 61.577 62.100 -0.016 0.000 1.049 125 T CB 1.354 70.216 68.868 -0.011 0.000 1.001 125 T HN 0.465 nan 8.240 nan 0.000 0.525 126 R N 0.726 121.223 120.500 -0.005 0.000 2.127 126 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 126 R C 2.490 178.795 176.300 0.008 0.000 1.134 126 R CA 1.543 57.644 56.100 0.001 0.000 0.975 126 R CB -0.901 29.401 30.300 0.004 0.000 0.865 126 R HN 0.859 nan 8.270 nan 0.000 0.447 127 A N 0.395 123.219 122.820 0.007 0.000 1.898 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 127 A C 1.989 179.585 177.584 0.020 0.000 1.181 127 A CA 1.267 53.312 52.037 0.013 0.000 0.620 127 A CB -0.386 18.619 19.000 0.009 0.000 0.819 127 A HN 0.443 nan 8.150 nan 0.000 0.442 128 Q N -0.471 119.338 119.800 0.015 0.000 2.084 128 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 128 Q C 2.039 178.066 176.000 0.045 0.000 0.978 128 Q CA 1.530 57.348 55.803 0.024 0.000 0.844 128 Q CB -0.354 28.385 28.738 0.001 0.000 0.898 128 Q HN 0.743 nan 8.270 nan 0.000 0.426 129 I N 0.628 121.212 120.570 0.023 0.000 2.179 129 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 129 I C 2.422 178.589 176.117 0.083 0.000 1.088 129 I CA 1.303 62.624 61.300 0.034 0.000 1.357 129 I CB -0.271 37.730 38.000 0.001 0.000 1.051 129 I HN 0.248 nan 8.210 nan 0.000 0.409 130 Q N 0.484 120.318 119.800 0.057 0.000 2.124 130 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 130 Q C 2.247 178.288 176.000 0.067 0.000 0.977 130 Q CA 1.429 57.265 55.803 0.056 0.000 0.850 130 Q CB -0.058 28.701 28.738 0.035 0.000 0.901 130 Q HN 0.372 nan 8.270 nan 0.000 0.429 131 K N -0.027 120.416 120.400 0.071 0.000 1.985 131 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 131 K C 2.018 178.674 176.600 0.093 0.000 1.047 131 K CA 1.515 57.842 56.287 0.066 0.000 0.932 131 K CB -0.283 32.254 32.500 0.063 0.000 0.716 131 K HN 0.202 nan 8.250 nan 0.000 0.439 132 Y N 0.956 121.255 120.300 -0.002 0.000 2.165 132 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 132 Y C 1.768 177.670 175.900 0.002 0.000 1.155 132 Y CA 1.299 59.398 58.100 -0.001 0.000 1.164 132 Y CB 0.102 38.561 38.460 -0.002 0.000 0.978 132 Y HN 0.075 nan 8.280 nan 0.000 0.513 133 I N 0.574 121.284 120.570 0.234 0.000 3.111 133 I HA -0.052 4.118 4.170 -0.000 0.000 0.272 133 I C 0.474 176.618 176.117 0.045 0.000 1.268 133 I CA 0.894 62.280 61.300 0.143 0.000 1.467 133 I CB -1.222 36.861 38.000 0.138 0.000 1.087 133 I HN 0.336 nan 8.210 nan 0.000 0.467 134 E N 0.000 120.215 120.200 0.024 0.000 2.725 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 134 E CA 0.000 56.401 56.400 0.002 0.000 0.976 134 E CB 0.000 29.707 29.700 0.012 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440