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 2bgc_1_G DATA FIRST_RESID 3 DATA SEQUENCE AQAEEFKKYL ETNGIKPKQF HKKELIFNQW DPQEYCIFLY DGITKLTSIS DATA SEQUENCE ENGTIMNLQY YKGAFVIMSG FIDTETSVGY YNLEVISEQA TAYVIKINEL DATA SEQUENCE KELLSKNLTH FFYVFQTLQK QVSYSLAKFN DFSINGKLGS ICSQLLILTY DATA SEQUENCE VYGKETPDGI KITLDNLTMQ ELGYSSGIAH SSAVSRIISK LKQEKVIVYK DATA SEQUENCE NSCFYVQNLD YLKRYAPKLD EWFYLAXPAT WGKLN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.004 0.000 1.274 3 A CA 0.000 52.063 52.037 0.043 0.000 0.836 3 A CB 0.000 19.020 19.000 0.033 0.000 0.831 4 Q N 0.369 120.144 119.800 -0.042 0.000 2.096 4 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 4 Q C 2.279 178.026 176.000 -0.422 0.000 0.982 4 Q CA 2.047 57.739 55.803 -0.186 0.000 0.850 4 Q CB -0.264 28.372 28.738 -0.170 0.000 0.901 4 Q HN 0.797 nan 8.270 nan 0.000 0.422 5 A N 0.766 123.392 122.820 -0.323 0.000 1.972 5 A HA -0.199 4.121 4.320 0.000 0.000 0.219 5 A C 1.901 179.602 177.584 0.195 0.000 1.169 5 A CA 1.226 53.221 52.037 -0.071 0.000 0.635 5 A CB -0.272 18.909 19.000 0.303 0.000 0.810 5 A HN 0.206 nan 8.150 nan 0.000 0.446 6 E N 0.098 120.391 120.200 0.154 0.000 2.106 6 E HA -0.152 4.198 4.350 0.000 0.000 0.192 6 E C 1.933 178.563 176.600 0.050 0.000 0.984 6 E CA 1.249 57.742 56.400 0.156 0.000 0.806 6 E CB -0.259 29.522 29.700 0.135 0.000 0.750 6 E HN 0.774 nan 8.360 nan 0.000 0.458 7 E N -0.219 120.002 120.200 0.035 0.000 2.072 7 E HA -0.138 4.212 4.350 0.000 0.000 0.190 7 E C 1.919 178.505 176.600 -0.024 0.000 0.982 7 E CA 0.411 56.846 56.400 0.059 0.000 0.803 7 E CB -0.208 29.578 29.700 0.144 0.000 0.755 7 E HN 0.111 nan 8.360 nan 0.000 0.453 8 F N 2.621 122.373 119.950 -0.330 0.000 2.069 8 F HA -0.234 4.294 4.527 0.000 0.000 0.298 8 F C 2.285 177.785 175.800 -0.501 0.000 1.113 8 F CA 1.695 59.323 58.000 -0.620 0.000 1.214 8 F CB -0.277 38.283 39.000 -0.733 0.000 0.978 8 F HN -0.201 nan 8.300 nan 0.000 0.474 9 K N 0.372 120.553 120.400 -0.365 0.000 2.059 9 K HA -0.261 4.059 4.320 0.000 0.000 0.212 9 K C 2.183 178.524 176.600 -0.432 0.000 1.050 9 K CA 2.058 58.062 56.287 -0.470 0.000 0.927 9 K CB -0.203 32.104 32.500 -0.322 0.000 0.714 9 K HN 0.268 nan 8.250 nan 0.000 0.447 10 K N -0.679 119.581 120.400 -0.233 0.000 2.057 10 K HA -0.180 4.140 4.320 0.000 0.000 0.206 10 K C 2.169 178.689 176.600 -0.133 0.000 1.050 10 K CA 1.440 57.644 56.287 -0.138 0.000 0.935 10 K CB -0.318 32.156 32.500 -0.043 0.000 0.715 10 K HN 0.211 nan 8.250 nan 0.000 0.439 11 Y N 2.056 122.170 120.300 -0.310 0.000 2.128 11 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 11 Y C 1.784 177.484 175.900 -0.333 0.000 1.154 11 Y CA 1.418 59.332 58.100 -0.309 0.000 1.149 11 Y CB -0.337 37.810 38.460 -0.522 0.000 0.976 11 Y HN -0.062 nan 8.280 nan 0.000 0.505 12 L N -0.189 120.723 121.223 -0.519 0.000 2.012 12 L HA -0.238 4.102 4.340 0.000 0.000 0.210 12 L C 2.438 179.107 176.870 -0.336 0.000 1.073 12 L CA 1.934 56.452 54.840 -0.536 0.000 0.748 12 L CB -0.659 40.982 42.059 -0.696 0.000 0.891 12 L HN 0.262 nan 8.230 nan 0.000 0.431 13 E N -0.385 119.654 120.200 -0.268 0.000 2.031 13 E HA -0.199 4.151 4.350 0.000 0.000 0.193 13 E C 2.098 178.621 176.600 -0.129 0.000 0.994 13 E CA 1.779 58.106 56.400 -0.121 0.000 0.800 13 E CB -0.227 29.431 29.700 -0.071 0.000 0.752 13 E HN 0.399 nan 8.360 nan 0.000 0.447 14 T N 1.158 115.619 114.554 -0.154 0.000 2.714 14 T HA -0.185 4.165 4.350 0.000 0.000 0.268 14 T C 1.220 175.811 174.700 -0.182 0.000 1.036 14 T CA 1.686 63.700 62.100 -0.143 0.000 1.148 14 T CB -0.308 68.482 68.868 -0.130 0.000 0.856 14 T HN 0.135 nan 8.240 nan 0.000 0.462 15 N N -0.213 118.320 118.700 -0.277 0.000 2.314 15 N HA 0.340 5.080 4.740 0.000 0.000 0.200 15 N C 1.044 176.457 175.510 -0.162 0.000 1.135 15 N CA 0.414 53.308 53.050 -0.260 0.000 0.835 15 N CB 0.472 38.708 38.487 -0.419 0.000 0.989 15 N HN 0.416 nan 8.380 nan 0.000 0.478 16 G N 0.461 109.191 108.800 -0.117 0.000 2.141 16 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 16 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 16 G C -0.105 174.771 174.900 -0.039 0.000 0.982 16 G CA -0.322 44.738 45.100 -0.065 0.000 0.662 16 G HN 0.269 nan 8.290 nan 0.000 0.527 17 I N 1.064 121.611 120.570 -0.037 0.000 2.304 17 I HA 0.391 4.561 4.170 0.000 0.000 0.291 17 I C 0.501 176.699 176.117 0.135 0.000 1.018 17 I CA -0.437 60.886 61.300 0.037 0.000 1.260 17 I CB 1.198 39.214 38.000 0.025 0.000 1.390 17 I HN -0.018 nan 8.210 nan 0.000 0.475 18 K N 7.089 127.536 120.400 0.079 0.000 2.118 18 K HA 0.523 4.843 4.320 0.000 0.000 0.254 18 K C -2.486 174.007 176.600 -0.177 0.000 0.961 18 K CA -1.812 54.490 56.287 0.025 0.000 0.876 18 K CB 0.713 33.194 32.500 -0.031 0.000 1.077 18 K HN 0.203 nan 8.250 nan 0.000 0.440 19 P HA -0.023 nan 4.420 nan 0.000 0.266 19 P C -1.021 176.043 177.300 -0.394 0.000 1.195 19 P CA 0.167 62.849 63.100 -0.696 0.000 0.768 19 P CB 0.470 31.944 31.700 -0.376 0.000 0.838 20 K N 2.696 122.872 120.400 -0.375 0.000 2.345 20 K HA 0.321 4.641 4.320 0.000 0.000 0.255 20 K C -0.113 176.304 176.600 -0.306 0.000 0.934 20 K CA -0.764 55.334 56.287 -0.315 0.000 0.801 20 K CB 1.924 34.258 32.500 -0.277 0.000 1.137 20 K HN 0.389 nan 8.250 nan 0.000 0.424 21 Q N 2.272 121.842 119.800 -0.384 0.000 2.256 21 Q HA 0.440 4.780 4.340 0.000 0.000 0.254 21 Q C -0.571 175.076 176.000 -0.588 0.000 0.916 21 Q CA -0.146 55.445 55.803 -0.354 0.000 0.932 21 Q CB 0.727 29.297 28.738 -0.280 0.000 1.207 21 Q HN 0.378 nan 8.270 nan 0.000 0.426 22 F N 0.434 120.215 119.950 -0.281 0.000 2.593 22 F HA 0.426 4.953 4.527 0.000 0.000 0.320 22 F C 0.121 175.693 175.800 -0.379 0.000 1.060 22 F CA -0.733 57.142 58.000 -0.209 0.000 0.940 22 F CB 1.713 40.651 39.000 -0.102 0.000 1.268 22 F HN 0.487 nan 8.300 nan 0.000 0.475 23 H N -0.936 118.247 119.070 0.188 0.000 2.797 23 H HA 0.337 4.893 4.556 0.000 0.000 0.362 23 H C -0.844 174.542 175.328 0.096 0.000 1.183 23 H CA -1.310 54.800 56.048 0.103 0.000 1.197 23 H CB 1.330 31.128 29.762 0.059 0.000 1.835 23 H HN 0.403 nan 8.280 nan 0.000 0.567 24 K N 1.439 121.959 120.400 0.199 0.000 2.530 24 K HA -0.141 4.179 4.320 0.000 0.000 0.280 24 K C -0.190 176.479 176.600 0.114 0.000 1.004 24 K CA 0.733 57.093 56.287 0.123 0.000 1.071 24 K CB 0.090 32.649 32.500 0.098 0.000 0.876 24 K HN 0.773 nan 8.250 nan 0.000 0.487 25 K N 1.036 121.488 120.400 0.088 0.000 3.583 25 K HA -0.174 4.147 4.320 0.000 0.000 0.287 25 K C -0.781 175.869 176.600 0.084 0.000 1.269 25 K CA 1.362 57.696 56.287 0.077 0.000 0.998 25 K CB -0.778 31.766 32.500 0.073 0.000 1.284 25 K HN 0.756 nan 8.250 nan 0.000 0.472 26 E N 1.310 121.577 120.200 0.112 0.000 2.373 26 E HA 0.174 4.524 4.350 0.000 0.000 0.267 26 E C -0.109 176.520 176.600 0.047 0.000 1.032 26 E CA -0.058 56.422 56.400 0.133 0.000 0.889 26 E CB 0.577 30.431 29.700 0.256 0.000 0.984 26 E HN 0.140 nan 8.360 nan 0.000 0.425 27 L N 4.337 125.587 121.223 0.045 0.000 2.257 27 L HA 0.241 4.581 4.340 0.000 0.000 0.290 27 L C 1.206 178.010 176.870 -0.111 0.000 1.044 27 L CA -0.279 54.535 54.840 -0.044 0.000 0.810 27 L CB 0.592 42.678 42.059 0.045 0.000 1.193 27 L HN 0.608 nan 8.230 nan 0.000 0.425 28 I N 2.743 123.083 120.570 -0.384 0.000 2.353 28 I HA -0.122 4.048 4.170 0.000 0.000 0.248 28 I C 0.431 176.501 176.117 -0.077 0.000 1.119 28 I CA 1.256 62.249 61.300 -0.512 0.000 1.417 28 I CB 0.071 37.561 38.000 -0.850 0.000 1.078 28 I HN 0.500 nan 8.210 nan 0.000 0.421 29 F N 0.513 120.469 119.950 0.010 0.000 2.664 29 F HA 0.599 5.126 4.527 0.000 0.000 0.317 29 F C -0.936 174.910 175.800 0.076 0.000 1.108 29 F CA -1.743 56.325 58.000 0.113 0.000 0.957 29 F CB 0.646 39.764 39.000 0.196 0.000 1.365 29 F HN -0.039 nan 8.300 nan 0.000 0.475 30 N N -1.045 117.887 118.700 0.386 0.000 2.416 30 N HA 0.280 5.020 4.740 0.000 0.000 0.276 30 N C -0.511 175.027 175.510 0.046 0.000 1.261 30 N CA -0.641 52.535 53.050 0.210 0.000 0.790 30 N CB 1.801 40.457 38.487 0.281 0.000 1.554 30 N HN 0.837 nan 8.380 nan 0.000 0.481 31 Q N -0.472 119.137 119.800 -0.317 0.000 2.451 31 Q HA 0.088 4.428 4.340 0.000 0.000 0.206 31 Q C -0.177 175.489 176.000 -0.556 0.000 0.947 31 Q CA 0.308 55.825 55.803 -0.477 0.000 0.937 31 Q CB 0.038 28.344 28.738 -0.720 0.000 1.025 31 Q HN 0.726 nan 8.270 nan 0.000 0.511 32 W N 0.878 122.146 121.300 -0.053 0.000 2.683 32 W HA 0.200 4.860 4.660 0.000 0.000 0.267 32 W C 0.124 176.569 176.519 -0.124 0.000 1.243 32 W CA -0.045 57.242 57.345 -0.096 0.000 1.380 32 W CB 0.268 29.702 29.460 -0.043 0.000 1.063 32 W HN 0.210 nan 8.180 nan 0.000 0.599 33 D N 0.334 120.805 120.400 0.118 0.000 2.441 33 D HA 0.246 4.886 4.640 0.000 0.000 0.287 33 D C -2.630 173.663 176.300 -0.011 0.000 1.198 33 D CA -2.048 51.973 54.000 0.035 0.000 0.894 33 D CB 0.930 41.783 40.800 0.089 0.000 1.070 33 D HN -0.282 nan 8.370 nan 0.000 0.499 34 P HA 0.228 nan 4.420 nan 0.000 0.275 34 P C -0.750 176.471 177.300 -0.131 0.000 1.227 34 P CA -0.361 62.667 63.100 -0.119 0.000 0.781 34 P CB 0.917 32.499 31.700 -0.197 0.000 0.906 35 Q N 1.318 121.004 119.800 -0.191 0.000 2.423 35 Q HA 0.451 4.791 4.340 0.000 0.000 0.278 35 Q C -0.809 174.835 176.000 -0.592 0.000 1.097 35 Q CA -0.791 54.788 55.803 -0.373 0.000 0.809 35 Q CB 1.925 30.413 28.738 -0.416 0.000 1.391 35 Q HN 0.358 nan 8.270 nan 0.000 0.428 36 E N 1.331 121.141 120.200 -0.650 0.000 2.113 36 E HA 0.517 4.867 4.350 0.000 0.000 0.273 36 E C -1.236 175.041 176.600 -0.538 0.000 0.924 36 E CA -0.122 55.980 56.400 -0.497 0.000 0.764 36 E CB 0.766 30.310 29.700 -0.260 0.000 1.104 36 E HN 0.279 nan 8.360 nan 0.000 0.406 37 Y N -0.030 120.207 120.300 -0.104 0.000 2.588 37 Y HA 0.406 4.956 4.550 0.000 0.000 0.343 37 Y C -0.498 175.391 175.900 -0.018 0.000 1.065 37 Y CA -1.537 56.549 58.100 -0.024 0.000 1.038 37 Y CB 1.398 39.880 38.460 0.037 0.000 1.297 37 Y HN 0.465 nan 8.280 nan 0.000 0.467 38 C N 4.526 123.973 119.300 0.244 0.000 2.265 38 C HA 0.637 5.097 4.460 0.000 0.000 0.332 38 C C -0.615 174.523 174.990 0.246 0.000 1.248 38 C CA -0.611 58.527 59.018 0.200 0.000 1.727 38 C CB -1.837 26.010 27.740 0.178 0.000 2.348 38 C HN 0.487 nan 8.230 nan 0.000 0.519 39 I N 7.109 127.825 120.570 0.243 0.000 2.301 39 I HA 0.211 4.381 4.170 0.000 0.000 0.292 39 I C -0.007 176.308 176.117 0.329 0.000 1.046 39 I CA -0.425 61.017 61.300 0.236 0.000 1.282 39 I CB 0.383 38.501 38.000 0.197 0.000 1.409 39 I HN 0.593 nan 8.210 nan 0.000 0.484 40 F N 8.727 128.819 119.950 0.237 0.000 2.377 40 F HA 0.342 4.869 4.527 0.000 0.000 0.360 40 F C -0.300 175.704 175.800 0.339 0.000 1.147 40 F CA -1.160 57.032 58.000 0.321 0.000 1.170 40 F CB 0.646 39.865 39.000 0.365 0.000 1.339 40 F HN 0.323 nan 8.300 nan 0.000 0.552 41 L N 7.947 129.175 121.223 0.008 0.000 2.325 41 L HA 0.147 4.487 4.340 0.000 0.000 0.284 41 L C 0.015 176.716 176.870 -0.281 0.000 1.089 41 L CA 0.148 54.942 54.840 -0.077 0.000 0.836 41 L CB 0.185 42.256 42.059 0.019 0.000 1.184 41 L HN 0.719 nan 8.230 nan 0.000 0.444 42 Y N 3.412 123.476 120.300 -0.393 0.000 2.262 42 Y HA 0.202 4.752 4.550 0.000 0.000 0.295 42 Y C 0.335 176.187 175.900 -0.079 0.000 1.121 42 Y CA 0.689 58.578 58.100 -0.353 0.000 1.144 42 Y CB 0.381 38.774 38.460 -0.112 0.000 1.043 42 Y HN 0.772 nan 8.280 nan 0.000 0.528 43 D N -0.392 119.921 120.400 -0.144 0.000 2.964 43 D HA 0.491 5.131 4.640 0.000 0.000 0.234 43 D C -0.498 175.784 176.300 -0.030 0.000 1.223 43 D CA 0.480 54.389 54.000 -0.152 0.000 0.889 43 D CB 1.653 42.399 40.800 -0.091 0.000 1.609 43 D HN 0.577 nan 8.370 nan 0.000 0.523 44 G N 1.343 110.139 108.800 -0.006 0.000 2.384 44 G HA2 0.064 4.024 3.960 0.000 0.000 0.668 44 G HA3 0.064 4.024 3.960 0.000 0.000 0.668 44 G C -1.383 173.562 174.900 0.075 0.000 1.280 44 G CA -0.591 44.529 45.100 0.034 0.000 0.992 44 G HN 0.593 nan 8.290 nan 0.000 0.512 45 I N 1.113 121.732 120.570 0.082 0.000 2.545 45 I HA 0.695 4.865 4.170 0.000 0.000 0.292 45 I C 0.452 176.629 176.117 0.099 0.000 1.040 45 I CA -0.407 60.967 61.300 0.124 0.000 1.068 45 I CB 2.576 40.635 38.000 0.099 0.000 1.251 45 I HN 1.006 nan 8.210 nan 0.000 0.424 46 T N 1.860 116.498 114.554 0.139 0.000 2.883 46 T HA 0.710 5.060 4.350 0.000 0.000 0.296 46 T C -1.087 173.676 174.700 0.104 0.000 1.117 46 T CA -1.050 61.099 62.100 0.082 0.000 1.006 46 T CB 2.278 71.162 68.868 0.028 0.000 1.191 46 T HN 0.673 nan 8.240 nan 0.000 0.508 47 K N 0.896 121.287 120.400 -0.015 0.000 2.422 47 K HA 0.743 5.063 4.320 0.000 0.000 0.251 47 K C -1.536 175.001 176.600 -0.104 0.000 0.933 47 K CA -1.177 55.015 56.287 -0.158 0.000 0.798 47 K CB 2.078 34.367 32.500 -0.351 0.000 1.238 47 K HN 0.473 nan 8.250 nan 0.000 0.428 48 L N 2.718 123.891 121.223 -0.082 0.000 2.264 48 L HA 0.409 4.749 4.340 0.000 0.000 0.289 48 L C -0.703 176.125 176.870 -0.070 0.000 1.044 48 L CA 0.614 55.432 54.840 -0.036 0.000 0.807 48 L CB 1.290 43.376 42.059 0.045 0.000 1.192 48 L HN 0.972 nan 8.230 nan 0.000 0.425 49 T N 0.806 115.355 114.554 -0.008 0.000 2.916 49 T HA 0.731 5.082 4.350 0.000 0.000 0.292 49 T C -0.492 174.278 174.700 0.117 0.000 1.055 49 T CA -0.769 61.340 62.100 0.014 0.000 1.009 49 T CB 1.673 70.528 68.868 -0.022 0.000 1.118 49 T HN 0.523 nan 8.240 nan 0.000 0.497 50 S N 0.334 116.079 115.700 0.075 0.000 2.526 50 S HA 0.731 5.201 4.470 0.000 0.000 0.293 50 S C -1.096 173.476 174.600 -0.046 0.000 1.092 50 S CA -0.933 57.272 58.200 0.008 0.000 0.980 50 S CB 0.473 63.703 63.200 0.050 0.000 1.048 50 S HN 0.686 nan 8.310 nan 0.000 0.483 51 I N 3.777 124.309 120.570 -0.064 0.000 2.389 51 I HA 0.346 4.516 4.170 0.000 0.000 0.288 51 I C 0.389 176.520 176.117 0.022 0.000 0.999 51 I CA -0.630 60.674 61.300 0.006 0.000 1.129 51 I CB 2.091 40.174 38.000 0.138 0.000 1.288 51 I HN 0.669 nan 8.210 nan 0.000 0.444 52 S N 4.084 119.791 115.700 0.011 0.000 2.632 52 S HA 0.246 4.716 4.470 0.000 0.000 0.267 52 S C 1.001 175.634 174.600 0.056 0.000 1.276 52 S CA -0.633 57.581 58.200 0.023 0.000 0.998 52 S CB 1.539 64.742 63.200 0.006 0.000 0.953 52 S HN 0.557 nan 8.310 nan 0.000 0.547 53 E N 1.946 122.181 120.200 0.059 0.000 2.197 53 E HA -0.247 4.103 4.350 0.000 0.000 0.205 53 E C 1.367 177.995 176.600 0.047 0.000 1.029 53 E CA 2.113 58.551 56.400 0.063 0.000 0.828 53 E CB -0.782 28.947 29.700 0.049 0.000 0.737 53 E HN 0.950 nan 8.360 nan 0.000 0.464 54 N N -0.996 117.724 118.700 0.033 0.000 2.383 54 N HA 0.099 4.839 4.740 0.000 0.000 0.192 54 N C 1.017 176.541 175.510 0.023 0.000 1.141 54 N CA 0.859 53.925 53.050 0.026 0.000 0.851 54 N CB 0.539 39.038 38.487 0.020 0.000 0.976 54 N HN 0.148 nan 8.380 nan 0.000 0.465 55 G N -1.388 107.428 108.800 0.027 0.000 2.157 55 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 55 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 55 G C -0.125 174.762 174.900 -0.021 0.000 0.982 55 G CA 0.251 45.361 45.100 0.018 0.000 0.650 55 G HN 0.403 nan 8.290 nan 0.000 0.527 56 T N 1.689 116.226 114.554 -0.029 0.000 2.769 56 T HA 0.479 4.829 4.350 0.000 0.000 0.293 56 T C 0.912 175.537 174.700 -0.125 0.000 0.931 56 T CA 0.239 62.297 62.100 -0.070 0.000 1.139 56 T CB 0.783 69.626 68.868 -0.041 0.000 0.881 56 T HN 0.318 nan 8.240 nan 0.000 0.532 57 I N 4.033 124.436 120.570 -0.279 0.000 2.365 57 I HA 0.388 4.559 4.170 0.000 0.000 0.291 57 I C 0.089 176.011 176.117 -0.324 0.000 1.004 57 I CA -0.626 60.429 61.300 -0.408 0.000 1.311 57 I CB 1.308 38.783 38.000 -0.875 0.000 1.401 57 I HN 0.459 nan 8.210 nan 0.000 0.491 58 M N 7.269 126.775 119.600 -0.158 0.000 2.190 58 M HA 0.324 4.804 4.480 0.000 0.000 0.312 58 M C -1.160 175.120 176.300 -0.034 0.000 0.990 58 M CA -0.075 55.197 55.300 -0.046 0.000 0.927 58 M CB 0.957 33.554 32.600 -0.004 0.000 1.571 58 M HN 0.349 nan 8.290 nan 0.000 0.427 59 N N 5.034 123.739 118.700 0.007 0.000 2.439 59 N HA 0.202 4.942 4.740 0.000 0.000 0.243 59 N C 0.225 175.688 175.510 -0.078 0.000 1.088 59 N CA -0.336 52.684 53.050 -0.050 0.000 0.940 59 N CB 0.825 39.286 38.487 -0.044 0.000 1.180 59 N HN 0.622 nan 8.380 nan 0.000 0.505 60 L N 1.718 122.875 121.223 -0.110 0.000 2.131 60 L HA 0.033 4.373 4.340 0.000 0.000 0.206 60 L C 0.770 177.533 176.870 -0.179 0.000 1.087 60 L CA 1.272 56.033 54.840 -0.131 0.000 0.767 60 L CB -0.149 41.821 42.059 -0.149 0.000 0.917 60 L HN 0.617 nan 8.230 nan 0.000 0.441 61 Q N -2.509 117.139 119.800 -0.253 0.000 2.736 61 Q HA 0.232 4.572 4.340 0.000 0.000 0.273 61 Q C -1.862 173.856 176.000 -0.470 0.000 0.948 61 Q CA -0.642 54.966 55.803 -0.326 0.000 0.854 61 Q CB 0.932 29.417 28.738 -0.420 0.000 1.569 61 Q HN -0.034 nan 8.270 nan 0.000 0.405 62 Y N 1.100 121.221 120.300 -0.298 0.000 2.334 62 Y HA 0.531 5.081 4.550 0.000 0.000 0.328 62 Y C -0.878 174.748 175.900 -0.456 0.000 1.130 62 Y CA -0.075 57.906 58.100 -0.198 0.000 1.163 62 Y CB 1.115 39.592 38.460 0.030 0.000 1.207 62 Y HN 0.417 nan 8.280 nan 0.000 0.471 63 Y N 1.684 122.034 120.300 0.084 0.000 2.391 63 Y HA 0.463 5.014 4.550 0.000 0.000 0.341 63 Y C -0.179 175.769 175.900 0.080 0.000 0.965 63 Y CA -1.237 56.849 58.100 -0.024 0.000 1.067 63 Y CB 1.983 40.402 38.460 -0.068 0.000 1.199 63 Y HN 0.456 nan 8.280 nan 0.000 0.450 64 K N 1.523 122.047 120.400 0.208 0.000 2.295 64 K HA 0.835 5.155 4.320 0.000 0.000 0.239 64 K C 0.473 177.167 176.600 0.156 0.000 0.991 64 K CA 0.144 56.543 56.287 0.187 0.000 0.845 64 K CB 1.784 34.382 32.500 0.163 0.000 1.197 64 K HN 0.851 nan 8.250 nan 0.000 0.441 65 G N 0.518 109.373 108.800 0.092 0.000 2.553 65 G HA2 -0.114 3.846 3.960 0.000 0.000 0.242 65 G HA3 -0.114 3.846 3.960 0.000 0.000 0.242 65 G C -0.647 174.281 174.900 0.045 0.000 1.277 65 G CA -0.319 44.807 45.100 0.043 0.000 0.910 65 G HN 0.979 nan 8.290 nan 0.000 0.576 66 A N -0.525 122.359 122.820 0.105 0.000 2.320 66 A HA 0.822 5.142 4.320 0.000 0.000 0.287 66 A C -0.542 177.310 177.584 0.447 0.000 1.181 66 A CA 0.527 52.681 52.037 0.195 0.000 0.831 66 A CB 0.522 19.708 19.000 0.310 0.000 1.102 66 A HN 1.890 nan 8.150 nan 0.000 0.513 67 F N 1.039 121.127 119.950 0.229 0.000 2.779 67 F HA 0.553 5.080 4.527 0.000 0.000 0.316 67 F C -0.721 175.240 175.800 0.268 0.000 1.164 67 F CA -0.433 57.722 58.000 0.258 0.000 0.924 67 F CB 1.797 40.920 39.000 0.204 0.000 1.348 67 F HN 0.677 nan 8.300 nan 0.000 0.467 68 V N 2.900 122.794 119.914 -0.034 0.000 2.680 68 V HA 0.850 4.970 4.120 0.000 0.000 0.309 68 V C -1.603 174.523 176.094 0.053 0.000 1.052 68 V CA -0.509 61.841 62.300 0.083 0.000 0.908 68 V CB 1.825 33.673 31.823 0.043 0.000 1.001 68 V HN 0.600 nan 8.190 nan 0.000 0.431 69 I N 6.535 127.124 120.570 0.033 0.000 2.512 69 I HA 0.551 4.721 4.170 0.000 0.000 0.287 69 I C -0.322 175.827 176.117 0.053 0.000 1.069 69 I CA -0.441 60.836 61.300 -0.039 0.000 1.056 69 I CB 2.158 40.073 38.000 -0.142 0.000 1.229 69 I HN 0.487 nan 8.210 nan 0.000 0.429 70 M N 4.226 123.823 119.600 -0.006 0.000 2.238 70 M HA 0.349 4.829 4.480 0.000 0.000 0.350 70 M C 0.701 176.900 176.300 -0.168 0.000 1.138 70 M CA -0.201 55.064 55.300 -0.057 0.000 1.040 70 M CB 1.392 33.937 32.600 -0.092 0.000 1.639 70 M HN 0.723 nan 8.290 nan 0.000 0.451 71 S N 0.451 115.997 115.700 -0.258 0.000 2.559 71 S HA 0.489 4.959 4.470 0.000 0.000 0.226 71 S C 0.555 174.939 174.600 -0.361 0.000 1.000 71 S CA -0.154 57.785 58.200 -0.435 0.000 0.948 71 S CB 0.395 63.082 63.200 -0.855 0.000 0.870 71 S HN 0.841 nan 8.310 nan 0.000 0.497 72 G N 0.448 109.065 108.800 -0.306 0.000 2.690 72 G HA2 0.607 4.567 3.960 0.000 0.000 0.293 72 G HA3 0.607 4.567 3.960 0.000 0.000 0.293 72 G C -1.431 173.299 174.900 -0.284 0.000 1.399 72 G CA -0.862 44.063 45.100 -0.292 0.000 0.890 72 G HN 0.137 nan 8.290 nan 0.000 0.485 73 F N 1.065 120.990 119.950 -0.042 0.000 2.438 73 F HA 0.328 4.855 4.527 0.000 0.000 0.356 73 F C 1.890 177.677 175.800 -0.023 0.000 1.099 73 F CA -0.623 57.361 58.000 -0.028 0.000 1.185 73 F CB 1.161 40.146 39.000 -0.026 0.000 1.115 73 F HN 0.312 nan 8.300 nan 0.000 0.526 74 I N 1.879 122.543 120.570 0.157 0.000 2.151 74 I HA -0.393 3.777 4.170 0.000 0.000 0.243 74 I C 1.847 178.013 176.117 0.081 0.000 1.080 74 I CA 2.132 63.483 61.300 0.085 0.000 1.339 74 I CB -0.258 37.775 38.000 0.055 0.000 1.039 74 I HN 0.684 nan 8.210 nan 0.000 0.409 75 D N -0.568 119.889 120.400 0.096 0.000 2.149 75 D HA -0.217 4.423 4.640 0.000 0.000 0.198 75 D C 1.674 177.991 176.300 0.028 0.000 0.990 75 D CA 2.031 56.056 54.000 0.042 0.000 0.839 75 D CB -0.388 40.412 40.800 -0.000 0.000 0.948 75 D HN 0.455 nan 8.370 nan 0.000 0.460 76 T N -4.934 109.654 114.554 0.056 0.000 2.958 76 T HA 0.223 4.573 4.350 0.000 0.000 0.256 76 T C 0.656 175.390 174.700 0.058 0.000 0.983 76 T CA 0.064 62.187 62.100 0.039 0.000 0.924 76 T CB 0.084 68.964 68.868 0.020 0.000 1.136 76 T HN 0.219 nan 8.240 nan 0.000 0.506 77 E N 1.324 121.575 120.200 0.085 0.000 3.628 77 E HA -0.181 4.169 4.350 0.000 0.000 0.309 77 E C -0.033 176.593 176.600 0.043 0.000 0.839 77 E CA 0.871 57.301 56.400 0.050 0.000 1.123 77 E CB -2.343 27.370 29.700 0.021 0.000 1.568 77 E HN 0.845 nan 8.360 nan 0.000 0.440 78 T N -2.671 111.946 114.554 0.105 0.000 2.912 78 T HA 0.479 4.829 4.350 0.000 0.000 0.280 78 T C 0.348 175.096 174.700 0.081 0.000 0.989 78 T CA -0.299 61.860 62.100 0.099 0.000 0.995 78 T CB 2.020 70.961 68.868 0.122 0.000 1.077 78 T HN 0.058 nan 8.240 nan 0.000 0.531 79 S N -0.069 115.653 115.700 0.036 0.000 2.549 79 S HA 0.112 4.582 4.470 0.000 0.000 0.283 79 S C 1.428 175.939 174.600 -0.147 0.000 1.320 79 S CA -0.331 57.836 58.200 -0.055 0.000 1.058 79 S CB 0.097 63.347 63.200 0.083 0.000 0.882 79 S HN 1.031 nan 8.310 nan 0.000 0.498 80 V N 2.564 122.247 119.914 -0.385 0.000 3.461 80 V HA 0.558 4.679 4.120 0.000 0.000 0.267 80 V C 0.967 176.947 176.094 -0.191 0.000 1.186 80 V CA 0.803 62.812 62.300 -0.484 0.000 1.154 80 V CB -1.396 30.065 31.823 -0.604 0.000 0.802 80 V HN 1.194 nan 8.190 nan 0.000 0.474 81 G N -0.881 107.783 108.800 -0.227 0.000 2.347 81 G HA2 0.222 4.182 3.960 0.000 0.000 0.321 81 G HA3 0.222 4.182 3.960 0.000 0.000 0.321 81 G C -1.538 173.124 174.900 -0.397 0.000 1.412 81 G CA -0.641 44.198 45.100 -0.436 0.000 0.990 81 G HN 0.208 nan 8.290 nan 0.000 0.637 82 Y N 0.518 120.475 120.300 -0.570 0.000 2.434 82 Y HA 0.748 5.298 4.550 0.000 0.000 0.341 82 Y C 0.008 175.445 175.900 -0.772 0.000 0.965 82 Y CA -1.483 56.306 58.100 -0.519 0.000 1.205 82 Y CB 0.463 38.686 38.460 -0.396 0.000 1.121 82 Y HN 0.531 nan 8.280 nan 0.000 0.507 83 Y N 0.579 120.915 120.300 0.061 0.000 2.638 83 Y HA 0.468 5.018 4.550 0.000 0.000 0.339 83 Y C -0.214 175.777 175.900 0.151 0.000 1.084 83 Y CA -1.511 56.627 58.100 0.063 0.000 1.068 83 Y CB 1.756 40.298 38.460 0.138 0.000 1.294 83 Y HN 0.393 nan 8.280 nan 0.000 0.480 84 N N 1.352 120.171 118.700 0.199 0.000 2.405 84 N HA 0.438 5.178 4.740 0.000 0.000 0.299 84 N C -1.837 173.580 175.510 -0.156 0.000 1.075 84 N CA -0.593 52.475 53.050 0.029 0.000 0.884 84 N CB 2.567 41.036 38.487 -0.030 0.000 1.194 84 N HN 0.444 nan 8.380 nan 0.000 0.491 85 L N 1.275 122.162 121.223 -0.560 0.000 2.318 85 L HA 0.323 4.663 4.340 0.000 0.000 0.277 85 L C -0.116 176.526 176.870 -0.380 0.000 1.008 85 L CA -0.255 54.231 54.840 -0.589 0.000 0.846 85 L CB 0.664 42.078 42.059 -1.075 0.000 1.220 85 L HN 0.537 nan 8.230 nan 0.000 0.423 86 E N 3.812 123.891 120.200 -0.202 0.000 2.158 86 E HA 0.437 4.787 4.350 0.000 0.000 0.271 86 E C -1.279 175.278 176.600 -0.073 0.000 0.911 86 E CA -0.803 55.532 56.400 -0.109 0.000 0.767 86 E CB 1.725 31.401 29.700 -0.040 0.000 1.120 86 E HN 0.406 nan 8.360 nan 0.000 0.405 87 V N 6.503 126.384 119.914 -0.055 0.000 2.614 87 V HA 0.069 4.189 4.120 0.000 0.000 0.291 87 V C 1.064 177.176 176.094 0.029 0.000 1.049 87 V CA 0.434 62.724 62.300 -0.015 0.000 1.038 87 V CB 1.051 32.881 31.823 0.012 0.000 0.980 87 V HN 0.806 nan 8.190 nan 0.000 0.481 88 I N 2.250 122.846 120.570 0.043 0.000 3.300 88 I HA 0.042 4.212 4.170 0.000 0.000 0.279 88 I C 1.423 177.563 176.117 0.040 0.000 1.172 88 I CA 0.380 61.711 61.300 0.052 0.000 1.431 88 I CB 0.346 38.389 38.000 0.072 0.000 1.240 88 I HN 0.738 nan 8.210 nan 0.000 0.453 89 S N 0.990 116.712 115.700 0.037 0.000 2.596 89 S HA 0.088 4.558 4.470 0.000 0.000 0.260 89 S C 1.075 175.704 174.600 0.049 0.000 1.336 89 S CA -0.484 57.736 58.200 0.035 0.000 0.993 89 S CB 0.861 64.083 63.200 0.036 0.000 0.923 89 S HN 0.115 nan 8.310 nan 0.000 0.567 90 E N 0.995 121.225 120.200 0.051 0.000 2.058 90 E HA -0.095 4.255 4.350 0.000 0.000 0.194 90 E C 0.524 177.175 176.600 0.084 0.000 0.997 90 E CA 1.362 57.807 56.400 0.076 0.000 0.801 90 E CB -0.115 29.627 29.700 0.069 0.000 0.746 90 E HN 0.726 nan 8.360 nan 0.000 0.450 91 Q N -0.935 118.884 119.800 0.032 0.000 2.416 91 Q HA 0.714 5.054 4.340 0.000 0.000 0.279 91 Q C -0.898 175.092 176.000 -0.016 0.000 1.101 91 Q CA -0.771 55.005 55.803 -0.045 0.000 0.830 91 Q CB 2.684 31.379 28.738 -0.071 0.000 1.402 91 Q HN 0.036 nan 8.270 nan 0.000 0.445 92 A N 0.560 123.366 122.820 -0.024 0.000 2.587 92 A HA 0.771 5.091 4.320 0.000 0.000 0.293 92 A C -1.175 176.437 177.584 0.048 0.000 1.087 92 A CA -0.582 51.469 52.037 0.023 0.000 0.692 92 A CB 2.121 21.142 19.000 0.035 0.000 1.291 92 A HN 0.531 nan 8.150 nan 0.000 0.407 93 T N 1.006 115.595 114.554 0.058 0.000 2.809 93 T HA 0.742 5.092 4.350 0.000 0.000 0.284 93 T C -0.323 174.412 174.700 0.057 0.000 0.992 93 T CA 0.203 62.332 62.100 0.049 0.000 0.957 93 T CB 1.364 70.285 68.868 0.087 0.000 0.942 93 T HN 1.609 nan 8.240 nan 0.000 0.439 94 A N 2.679 125.513 122.820 0.024 0.000 2.539 94 A HA 0.793 5.113 4.320 0.000 0.000 0.296 94 A C -1.960 175.572 177.584 -0.086 0.000 1.073 94 A CA -0.860 51.203 52.037 0.043 0.000 0.700 94 A CB 1.218 20.263 19.000 0.075 0.000 1.296 94 A HN 0.763 nan 8.150 nan 0.000 0.405 95 Y N 0.794 121.170 120.300 0.128 0.000 2.369 95 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 95 Y C 0.059 176.022 175.900 0.105 0.000 0.961 95 Y CA -0.553 57.622 58.100 0.125 0.000 1.186 95 Y CB 1.797 40.364 38.460 0.178 0.000 1.139 95 Y HN 0.302 nan 8.280 nan 0.000 0.494 96 V N 6.484 126.470 119.914 0.120 0.000 2.304 96 V HA 0.245 4.365 4.120 0.000 0.000 0.262 96 V C 0.082 176.196 176.094 0.033 0.000 1.061 96 V CA -0.528 61.756 62.300 -0.027 0.000 0.872 96 V CB -0.354 31.343 31.823 -0.211 0.000 1.077 96 V HN 0.586 nan 8.190 nan 0.000 0.480 97 I N 5.629 126.276 120.570 0.127 0.000 2.325 97 I HA 0.320 4.490 4.170 0.000 0.000 0.291 97 I C 0.556 176.817 176.117 0.241 0.000 1.019 97 I CA -0.637 60.756 61.300 0.156 0.000 1.302 97 I CB 0.827 38.915 38.000 0.147 0.000 1.401 97 I HN 0.324 nan 8.210 nan 0.000 0.485 98 K N 5.210 125.742 120.400 0.221 0.000 2.448 98 K HA 0.016 4.336 4.320 0.000 0.000 0.278 98 K C 0.938 177.618 176.600 0.133 0.000 1.009 98 K CA -0.018 56.406 56.287 0.228 0.000 0.995 98 K CB 0.916 33.505 32.500 0.147 0.000 0.917 98 K HN 0.529 nan 8.250 nan 0.000 0.481 99 I N 3.204 123.824 120.570 0.082 0.000 2.361 99 I HA -0.294 3.876 4.170 0.000 0.000 0.251 99 I C 1.444 177.578 176.117 0.028 0.000 1.133 99 I CA 1.460 62.783 61.300 0.039 0.000 1.413 99 I CB -0.240 37.750 38.000 -0.017 0.000 1.073 99 I HN 0.657 nan 8.210 nan 0.000 0.424 100 N N -0.161 118.554 118.700 0.025 0.000 2.461 100 N HA -0.094 4.646 4.740 0.000 0.000 0.188 100 N C 1.087 176.609 175.510 0.020 0.000 1.134 100 N CA 0.796 53.857 53.050 0.018 0.000 0.878 100 N CB -0.497 37.998 38.487 0.013 0.000 0.972 100 N HN 0.519 nan 8.380 nan 0.000 0.456 101 E N -0.731 119.487 120.200 0.030 0.000 2.473 101 E HA 0.086 4.436 4.350 0.000 0.000 0.204 101 E C 1.071 177.683 176.600 0.019 0.000 0.994 101 E CA -0.192 56.222 56.400 0.024 0.000 0.945 101 E CB 0.206 29.925 29.700 0.032 0.000 0.990 101 E HN 0.165 nan 8.360 nan 0.000 0.493 102 L N 1.866 123.101 121.223 0.021 0.000 2.131 102 L HA -0.037 4.303 4.340 0.000 0.000 0.206 102 L C 2.216 179.057 176.870 -0.048 0.000 1.087 102 L CA 1.738 56.586 54.840 0.014 0.000 0.767 102 L CB -0.130 41.946 42.059 0.029 0.000 0.917 102 L HN -0.125 nan 8.230 nan 0.000 0.441 103 K N -0.333 120.029 120.400 -0.062 0.000 2.032 103 K HA -0.276 4.044 4.320 0.000 0.000 0.209 103 K C 2.110 178.653 176.600 -0.094 0.000 1.048 103 K CA 1.932 58.151 56.287 -0.113 0.000 0.927 103 K CB -0.182 32.278 32.500 -0.066 0.000 0.712 103 K HN 0.524 nan 8.250 nan 0.000 0.441 104 E N 0.648 120.825 120.200 -0.038 0.000 2.038 104 E HA -0.221 4.129 4.350 0.000 0.000 0.195 104 E C 2.166 178.777 176.600 0.018 0.000 1.000 104 E CA 1.315 57.709 56.400 -0.010 0.000 0.803 104 E CB -0.114 29.585 29.700 -0.000 0.000 0.750 104 E HN 0.326 nan 8.360 nan 0.000 0.448 105 L N 0.592 121.837 121.223 0.036 0.000 2.042 105 L HA -0.225 4.115 4.340 0.000 0.000 0.210 105 L C 2.598 179.579 176.870 0.185 0.000 1.076 105 L CA 1.010 55.932 54.840 0.136 0.000 0.749 105 L CB -0.276 41.865 42.059 0.138 0.000 0.893 105 L HN 0.304 nan 8.230 nan 0.000 0.432 106 L N -1.637 119.583 121.223 -0.005 0.000 2.179 106 L HA -0.105 4.235 4.340 0.000 0.000 0.208 106 L C 2.631 179.407 176.870 -0.158 0.000 1.096 106 L CA 0.677 55.418 54.840 -0.165 0.000 0.779 106 L CB -0.392 41.297 42.059 -0.616 0.000 0.922 106 L HN 0.191 nan 8.230 nan 0.000 0.443 107 S N -0.159 115.460 115.700 -0.134 0.000 2.382 107 S HA -0.202 4.268 4.470 0.000 0.000 0.228 107 S C 1.928 176.553 174.600 0.042 0.000 1.027 107 S CA 1.252 59.435 58.200 -0.028 0.000 0.991 107 S CB -0.134 63.051 63.200 -0.024 0.000 0.823 107 S HN 0.304 nan 8.310 nan 0.000 0.469 108 K N 0.974 121.420 120.400 0.077 0.000 2.432 108 K HA 0.092 4.412 4.320 0.000 0.000 0.196 108 K C 0.152 176.822 176.600 0.117 0.000 1.038 108 K CA 0.424 56.782 56.287 0.119 0.000 0.986 108 K CB 0.072 32.679 32.500 0.179 0.000 0.782 108 K HN 0.277 nan 8.250 nan 0.000 0.485 109 N N 0.231 118.970 118.700 0.064 0.000 2.827 109 N HA 0.078 4.818 4.740 0.000 0.000 0.240 109 N C 0.320 175.792 175.510 -0.063 0.000 1.352 109 N CA -0.169 52.851 53.050 -0.050 0.000 0.760 109 N CB 0.585 38.938 38.487 -0.223 0.000 1.426 109 N HN -0.094 nan 8.380 nan 0.000 0.561 110 L N 0.687 121.911 121.223 0.002 0.000 2.127 110 L HA -0.162 4.178 4.340 0.000 0.000 0.211 110 L C 1.872 178.785 176.870 0.071 0.000 1.089 110 L CA 1.374 56.242 54.840 0.047 0.000 0.757 110 L CB -0.680 41.427 42.059 0.079 0.000 0.899 110 L HN 0.617 nan 8.230 nan 0.000 0.434 111 T N -1.677 112.849 114.554 -0.047 0.000 2.624 111 T HA -0.247 4.104 4.350 0.000 0.000 0.268 111 T C 1.732 176.337 174.700 -0.158 0.000 1.041 111 T CA 1.626 63.643 62.100 -0.139 0.000 1.159 111 T CB -0.390 68.223 68.868 -0.424 0.000 0.863 111 T HN 0.408 nan 8.240 nan 0.000 0.434 112 H N -0.445 118.602 119.070 -0.039 0.000 2.462 112 H HA 0.114 4.670 4.556 0.000 0.000 0.292 112 H C 2.099 177.416 175.328 -0.019 0.000 1.049 112 H CA 0.485 56.484 56.048 -0.082 0.000 1.334 112 H CB -0.579 29.099 29.762 -0.140 0.000 1.404 112 H HN 0.244 nan 8.280 nan 0.000 0.544 113 F N 1.353 121.243 119.950 -0.099 0.000 2.095 113 F HA -0.191 4.336 4.527 0.000 0.000 0.298 113 F C 1.903 177.559 175.800 -0.241 0.000 1.104 113 F CA 0.888 58.766 58.000 -0.202 0.000 1.232 113 F CB -0.918 37.889 39.000 -0.321 0.000 0.987 113 F HN -0.059 nan 8.300 nan 0.000 0.475 114 F N -1.236 118.739 119.950 0.042 0.000 2.234 114 F HA -0.196 4.331 4.527 0.000 0.000 0.299 114 F C 2.392 178.211 175.800 0.032 0.000 1.087 114 F CA 1.418 59.381 58.000 -0.063 0.000 1.340 114 F CB -1.452 37.467 39.000 -0.134 0.000 1.031 114 F HN 0.079 nan 8.300 nan 0.000 0.500 115 Y N 0.264 120.602 120.300 0.064 0.000 2.242 115 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 115 Y C 2.132 177.964 175.900 -0.114 0.000 1.137 115 Y CA 1.245 59.313 58.100 -0.053 0.000 1.181 115 Y CB -0.659 37.708 38.460 -0.154 0.000 0.989 115 Y HN -0.112 nan 8.280 nan 0.000 0.527 116 V N -0.182 119.528 119.914 -0.340 0.000 2.379 116 V HA -0.225 3.895 4.120 0.000 0.000 0.245 116 V C 2.158 178.154 176.094 -0.164 0.000 1.044 116 V CA 1.827 63.895 62.300 -0.386 0.000 1.036 116 V CB -1.040 30.660 31.823 -0.206 0.000 0.664 116 V HN 0.459 nan 8.190 nan 0.000 0.453 117 F N 1.151 121.025 119.950 -0.127 0.000 2.095 117 F HA -0.283 4.244 4.527 0.000 0.000 0.298 117 F C 2.604 178.348 175.800 -0.093 0.000 1.104 117 F CA 2.355 60.299 58.000 -0.093 0.000 1.232 117 F CB -0.284 38.633 39.000 -0.139 0.000 0.987 117 F HN 0.143 nan 8.300 nan 0.000 0.475 118 Q N 0.216 120.122 119.800 0.177 0.000 2.096 118 Q HA -0.211 4.130 4.340 0.000 0.000 0.204 118 Q C 2.303 178.245 176.000 -0.096 0.000 0.982 118 Q CA 2.897 58.740 55.803 0.067 0.000 0.850 118 Q CB -0.837 27.940 28.738 0.064 0.000 0.901 118 Q HN 0.546 nan 8.270 nan 0.000 0.422 119 T N -2.040 112.332 114.554 -0.304 0.000 2.904 119 T HA -0.030 4.321 4.350 0.000 0.000 0.267 119 T C 1.818 176.373 174.700 -0.243 0.000 1.059 119 T CA 0.925 62.759 62.100 -0.444 0.000 1.137 119 T CB -0.248 68.054 68.868 -0.942 0.000 0.879 119 T HN 0.264 nan 8.240 nan 0.000 0.467 120 L N 0.557 121.647 121.223 -0.220 0.000 2.056 120 L HA -0.066 4.274 4.340 0.000 0.000 0.207 120 L C 3.151 179.962 176.870 -0.097 0.000 1.078 120 L CA 1.618 56.373 54.840 -0.142 0.000 0.749 120 L CB -0.844 41.087 42.059 -0.214 0.000 0.901 120 L HN 0.427 nan 8.230 nan 0.000 0.433 121 Q N 0.121 119.837 119.800 -0.141 0.000 2.096 121 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 121 Q C 2.219 178.288 176.000 0.114 0.000 0.982 121 Q CA 1.533 57.311 55.803 -0.040 0.000 0.850 121 Q CB -0.058 28.673 28.738 -0.012 0.000 0.901 121 Q HN 0.474 nan 8.270 nan 0.000 0.422 122 K N 0.434 120.941 120.400 0.179 0.000 2.032 122 K HA -0.249 4.071 4.320 0.000 0.000 0.209 122 K C 2.155 178.991 176.600 0.393 0.000 1.048 122 K CA 1.502 58.026 56.287 0.394 0.000 0.927 122 K CB -0.100 32.671 32.500 0.452 0.000 0.712 122 K HN 0.036 nan 8.250 nan 0.000 0.441 123 Q N 1.083 121.075 119.800 0.319 0.000 2.045 123 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 123 Q C 1.891 177.955 176.000 0.107 0.000 0.991 123 Q CA 1.928 57.856 55.803 0.209 0.000 0.851 123 Q CB -0.420 28.454 28.738 0.227 0.000 0.911 123 Q HN 0.106 nan 8.270 nan 0.000 0.418 124 V N 0.526 120.486 119.914 0.075 0.000 2.252 124 V HA -0.330 3.790 4.120 0.000 0.000 0.249 124 V C 2.408 178.527 176.094 0.041 0.000 1.056 124 V CA 2.286 64.605 62.300 0.031 0.000 1.022 124 V CB -1.190 30.636 31.823 0.004 0.000 0.641 124 V HN 0.649 nan 8.190 nan 0.000 0.445 125 S N -0.960 114.811 115.700 0.119 0.000 2.383 125 S HA -0.266 4.204 4.470 0.000 0.000 0.227 125 S C 1.948 176.515 174.600 -0.056 0.000 1.026 125 S CA 1.650 59.941 58.200 0.152 0.000 0.981 125 S CB -0.848 62.571 63.200 0.365 0.000 0.818 125 S HN 0.598 nan 8.310 nan 0.000 0.472 126 Y N 2.889 122.911 120.300 -0.464 0.000 2.081 126 Y HA -0.200 4.350 4.550 0.000 0.000 0.280 126 Y C 2.691 178.277 175.900 -0.523 0.000 1.163 126 Y CA 1.752 59.230 58.100 -1.036 0.000 1.135 126 Y CB -0.828 37.000 38.460 -1.054 0.000 0.970 126 Y HN 0.275 nan 8.280 nan 0.000 0.498 127 S N 0.418 116.008 115.700 -0.183 0.000 2.383 127 S HA -0.209 4.261 4.470 0.000 0.000 0.229 127 S C 2.066 176.579 174.600 -0.144 0.000 1.030 127 S CA 1.590 59.685 58.200 -0.174 0.000 1.002 127 S CB -0.576 62.573 63.200 -0.085 0.000 0.829 127 S HN 0.442 nan 8.310 nan 0.000 0.467 128 L N 0.881 122.047 121.223 -0.095 0.000 2.027 128 L HA -0.132 4.208 4.340 0.000 0.000 0.206 128 L C 2.851 179.732 176.870 0.018 0.000 1.074 128 L CA 1.263 56.102 54.840 -0.001 0.000 0.745 128 L CB -0.839 41.230 42.059 0.017 0.000 0.898 128 L HN 0.334 nan 8.230 nan 0.000 0.433 129 A N 0.136 122.907 122.820 -0.082 0.000 1.865 129 A HA -0.275 4.045 4.320 0.000 0.000 0.217 129 A C 2.387 179.915 177.584 -0.093 0.000 1.191 129 A CA 2.079 54.076 52.037 -0.067 0.000 0.623 129 A CB -0.530 18.410 19.000 -0.099 0.000 0.826 129 A HN 0.291 nan 8.150 nan 0.000 0.444 130 K N -1.618 118.610 120.400 -0.287 0.000 2.020 130 K HA -0.207 4.113 4.320 0.000 0.000 0.212 130 K C 1.827 178.371 176.600 -0.094 0.000 1.050 130 K CA 1.884 58.010 56.287 -0.268 0.000 0.929 130 K CB -0.389 31.747 32.500 -0.607 0.000 0.714 130 K HN 0.395 nan 8.250 nan 0.000 0.443 131 F N 2.641 122.468 119.950 -0.205 0.000 2.065 131 F HA -0.327 4.200 4.527 0.000 0.000 0.298 131 F C 2.226 178.037 175.800 0.018 0.000 1.112 131 F CA 2.090 60.036 58.000 -0.090 0.000 1.212 131 F CB -0.703 38.244 39.000 -0.088 0.000 0.975 131 F HN 0.222 nan 8.300 nan 0.000 0.476 132 N N 0.405 119.127 118.700 0.036 0.000 2.036 132 N HA -0.235 4.505 4.740 0.000 0.000 0.195 132 N C 1.486 176.974 175.510 -0.037 0.000 1.037 132 N CA 2.247 55.279 53.050 -0.030 0.000 0.855 132 N CB -0.483 38.038 38.487 0.057 0.000 1.033 132 N HN 0.304 nan 8.380 nan 0.000 0.423 133 D N -0.253 120.184 120.400 0.061 0.000 2.144 133 D HA -0.084 4.556 4.640 0.000 0.000 0.200 133 D C 1.663 178.033 176.300 0.116 0.000 0.978 133 D CA 0.679 54.742 54.000 0.105 0.000 0.833 133 D CB -0.561 40.339 40.800 0.166 0.000 0.961 133 D HN 0.301 nan 8.370 nan 0.000 0.470 134 F N 0.761 120.645 119.950 -0.110 0.000 2.502 134 F HA -0.010 4.517 4.527 0.000 0.000 0.298 134 F C 2.482 178.190 175.800 -0.153 0.000 1.111 134 F CA 0.537 58.474 58.000 -0.105 0.000 1.445 134 F CB -0.045 38.902 39.000 -0.089 0.000 1.081 134 F HN -0.151 nan 8.300 nan 0.000 0.558 135 S N -0.605 115.043 115.700 -0.087 0.000 2.456 135 S HA 0.132 4.602 4.470 0.000 0.000 0.224 135 S C 2.046 176.577 174.600 -0.115 0.000 1.035 135 S CA 0.281 58.358 58.200 -0.205 0.000 0.940 135 S CB 0.103 62.997 63.200 -0.510 0.000 0.799 135 S HN 0.236 nan 8.310 nan 0.000 0.508 136 I N 1.188 121.713 120.570 -0.075 0.000 2.852 136 I HA 0.058 4.228 4.170 0.000 0.000 0.264 136 I C 0.233 176.345 176.117 -0.008 0.000 1.179 136 I CA 0.867 62.143 61.300 -0.041 0.000 1.480 136 I CB 0.021 38.004 38.000 -0.029 0.000 1.111 136 I HN 0.161 nan 8.210 nan 0.000 0.441 137 N N 0.280 118.985 118.700 0.010 0.000 2.497 137 N HA 0.287 5.027 4.740 0.000 0.000 0.284 137 N C 0.521 176.033 175.510 0.003 0.000 1.459 137 N CA 0.229 53.310 53.050 0.051 0.000 0.899 137 N CB 1.131 39.730 38.487 0.186 0.000 1.316 137 N HN 0.262 nan 8.380 nan 0.000 0.500 138 G N 1.558 110.346 108.800 -0.019 0.000 2.627 138 G HA2 -0.401 3.559 3.960 0.000 0.000 0.312 138 G HA3 -0.401 3.559 3.960 0.000 0.000 0.312 138 G C 0.933 175.788 174.900 -0.074 0.000 1.299 138 G CA 0.365 45.445 45.100 -0.034 0.000 0.989 138 G HN 0.217 nan 8.290 nan 0.000 0.547 139 K N -0.204 120.150 120.400 -0.076 0.000 2.243 139 K HA 0.264 4.584 4.320 0.000 0.000 0.201 139 K C 2.587 179.087 176.600 -0.168 0.000 1.051 139 K CA 0.774 56.998 56.287 -0.106 0.000 0.970 139 K CB -0.426 32.039 32.500 -0.058 0.000 0.755 139 K HN 0.446 nan 8.250 nan 0.000 0.465 140 L N 0.570 121.692 121.223 -0.168 0.000 1.989 140 L HA -0.167 4.173 4.340 0.000 0.000 0.211 140 L C 2.075 178.720 176.870 -0.375 0.000 1.071 140 L CA 2.027 56.713 54.840 -0.257 0.000 0.749 140 L CB -0.740 41.172 42.059 -0.245 0.000 0.890 140 L HN 0.255 nan 8.230 nan 0.000 0.431 141 G N -1.826 106.801 108.800 -0.287 0.000 2.421 141 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 141 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 141 G C 1.611 176.307 174.900 -0.339 0.000 1.143 141 G CA 0.726 45.701 45.100 -0.209 0.000 0.784 141 G HN 0.424 nan 8.290 nan 0.000 0.541 142 S N 0.464 115.885 115.700 -0.465 0.000 2.359 142 S HA -0.066 4.404 4.470 0.000 0.000 0.224 142 S C 2.257 176.388 174.600 -0.780 0.000 1.035 142 S CA 0.768 58.393 58.200 -0.958 0.000 1.018 142 S CB -0.140 62.690 63.200 -0.616 0.000 0.876 142 S HN 0.233 nan 8.310 nan 0.000 0.448 143 I N 1.116 121.436 120.570 -0.418 0.000 2.286 143 I HA -0.140 4.030 4.170 0.000 0.000 0.245 143 I C 2.448 178.421 176.117 -0.241 0.000 1.104 143 I CA 0.838 61.970 61.300 -0.280 0.000 1.397 143 I CB -1.392 36.481 38.000 -0.211 0.000 1.072 143 I HN 0.352 nan 8.210 nan 0.000 0.417 144 C N 0.495 119.649 119.300 -0.244 0.000 2.413 144 C HA -0.151 4.309 4.460 0.000 0.000 0.277 144 C C 3.207 178.149 174.990 -0.080 0.000 1.265 144 C CA 1.183 60.118 59.018 -0.140 0.000 1.752 144 C CB -0.970 26.691 27.740 -0.131 0.000 1.998 144 C HN 0.504 nan 8.230 nan 0.000 0.489 145 S N -0.075 115.537 115.700 -0.148 0.000 2.368 145 S HA -0.208 4.262 4.470 0.000 0.000 0.224 145 S C 1.866 176.510 174.600 0.072 0.000 1.029 145 S CA 1.606 59.786 58.200 -0.034 0.000 0.988 145 S CB -0.390 62.747 63.200 -0.106 0.000 0.838 145 S HN 0.688 nan 8.310 nan 0.000 0.462 146 Q N 0.715 120.516 119.800 0.002 0.000 2.172 146 Q HA 0.042 4.382 4.340 0.000 0.000 0.200 146 Q C 1.857 177.899 176.000 0.071 0.000 0.964 146 Q CA 0.920 56.819 55.803 0.159 0.000 0.855 146 Q CB -0.379 28.461 28.738 0.170 0.000 0.918 146 Q HN 0.270 nan 8.270 nan 0.000 0.444 147 L N 0.193 121.397 121.223 -0.031 0.000 2.017 147 L HA -0.133 4.207 4.340 0.000 0.000 0.208 147 L C 2.213 179.058 176.870 -0.041 0.000 1.073 147 L CA 1.654 56.451 54.840 -0.073 0.000 0.745 147 L CB -1.300 40.688 42.059 -0.118 0.000 0.894 147 L HN 0.454 nan 8.230 nan 0.000 0.432 148 L N -1.135 120.086 121.223 -0.004 0.000 2.079 148 L HA -0.223 4.117 4.340 0.000 0.000 0.210 148 L C 2.415 179.294 176.870 0.015 0.000 1.081 148 L CA 1.389 56.215 54.840 -0.024 0.000 0.752 148 L CB -0.165 41.944 42.059 0.083 0.000 0.896 148 L HN 0.171 nan 8.230 nan 0.000 0.433 149 I N -0.808 119.859 120.570 0.163 0.000 2.127 149 I HA -0.319 3.851 4.170 0.000 0.000 0.241 149 I C 2.208 178.426 176.117 0.168 0.000 1.075 149 I CA 1.114 62.592 61.300 0.296 0.000 1.334 149 I CB -0.294 37.965 38.000 0.431 0.000 1.040 149 I HN 0.258 nan 8.210 nan 0.000 0.405 150 L N 0.048 121.342 121.223 0.117 0.000 2.093 150 L HA -0.166 4.174 4.340 0.000 0.000 0.208 150 L C 2.583 179.480 176.870 0.045 0.000 1.085 150 L CA 1.926 56.841 54.840 0.124 0.000 0.755 150 L CB -1.431 40.645 42.059 0.028 0.000 0.904 150 L HN 0.231 nan 8.230 nan 0.000 0.435 151 T N -1.872 112.641 114.554 -0.068 0.000 2.746 151 T HA -0.201 4.149 4.350 0.000 0.000 0.267 151 T C 1.784 176.360 174.700 -0.207 0.000 1.039 151 T CA 1.344 63.346 62.100 -0.163 0.000 1.142 151 T CB -0.325 68.382 68.868 -0.268 0.000 0.866 151 T HN 0.136 nan 8.240 nan 0.000 0.444 152 Y N 0.893 121.051 120.300 -0.236 0.000 2.163 152 Y HA -0.038 4.512 4.550 0.000 0.000 0.288 152 Y C 2.568 178.340 175.900 -0.213 0.000 1.136 152 Y CA 0.217 58.130 58.100 -0.312 0.000 1.147 152 Y CB -0.710 37.316 38.460 -0.724 0.000 0.987 152 Y HN 0.014 nan 8.280 nan 0.000 0.509 153 V N -2.146 117.718 119.914 -0.084 0.000 2.446 153 V HA -0.219 3.901 4.120 0.000 0.000 0.244 153 V C 0.910 176.644 176.094 -0.600 0.000 1.039 153 V CA 1.582 63.663 62.300 -0.364 0.000 1.045 153 V CB -0.596 30.858 31.823 -0.615 0.000 0.681 153 V HN 0.326 nan 8.190 nan 0.000 0.459 154 Y N 0.331 120.625 120.300 -0.009 0.000 2.531 154 Y HA 0.578 5.128 4.550 0.000 0.000 0.249 154 Y C 1.327 177.189 175.900 -0.063 0.000 1.168 154 Y CA -0.463 57.609 58.100 -0.046 0.000 1.226 154 Y CB -0.136 38.270 38.460 -0.091 0.000 1.177 154 Y HN 0.188 nan 8.280 nan 0.000 0.527 155 G N 1.344 110.145 108.800 0.002 0.000 2.420 155 G HA2 0.431 4.391 3.960 0.000 0.000 0.284 155 G HA3 0.431 4.391 3.960 0.000 0.000 0.284 155 G C -0.815 174.061 174.900 -0.039 0.000 1.177 155 G CA -0.595 44.480 45.100 -0.040 0.000 0.841 155 G HN 0.042 nan 8.290 nan 0.000 0.527 156 K N 2.043 122.414 120.400 -0.050 0.000 2.541 156 K HA 0.240 4.560 4.320 0.000 0.000 0.250 156 K C -0.715 175.869 176.600 -0.026 0.000 0.950 156 K CA -0.517 55.751 56.287 -0.032 0.000 0.805 156 K CB 2.037 34.520 32.500 -0.028 0.000 1.166 156 K HN 0.472 nan 8.250 nan 0.000 0.430 157 E N 2.352 122.542 120.200 -0.016 0.000 2.498 157 E HA -0.020 4.330 4.350 0.000 0.000 0.252 157 E C -0.362 176.252 176.600 0.024 0.000 1.025 157 E CA 0.873 57.272 56.400 -0.001 0.000 0.938 157 E CB 0.690 30.384 29.700 -0.009 0.000 0.947 157 E HN 0.637 nan 8.360 nan 0.000 0.478 158 T N 0.587 115.174 114.554 0.056 0.000 2.901 158 T HA 0.390 4.740 4.350 0.000 0.000 0.293 158 T C -2.052 172.678 174.700 0.051 0.000 1.084 158 T CA -1.992 60.153 62.100 0.074 0.000 1.008 158 T CB 1.506 70.466 68.868 0.155 0.000 1.170 158 T HN 0.049 nan 8.240 nan 0.000 0.509 159 P HA -0.018 nan 4.420 nan 0.000 0.221 159 P C 0.286 177.566 177.300 -0.033 0.000 1.141 159 P CA 1.073 64.168 63.100 -0.009 0.000 0.794 159 P CB 0.016 31.703 31.700 -0.021 0.000 0.764 160 D N -1.496 118.883 120.400 -0.035 0.000 2.424 160 D HA 0.335 4.975 4.640 0.000 0.000 0.220 160 D C 1.206 177.507 176.300 0.002 0.000 1.150 160 D CA 0.528 54.444 54.000 -0.139 0.000 0.831 160 D CB 0.356 40.861 40.800 -0.491 0.000 0.981 160 D HN 0.106 nan 8.370 nan 0.000 0.500 161 G N 0.791 109.643 108.800 0.087 0.000 2.549 161 G HA2 -0.195 3.765 3.960 0.000 0.000 0.404 161 G HA3 -0.195 3.765 3.960 0.000 0.000 0.404 161 G C -0.590 174.402 174.900 0.154 0.000 1.292 161 G CA -0.960 44.208 45.100 0.113 0.000 0.935 161 G HN 0.152 nan 8.290 nan 0.000 0.512 162 I N 1.168 121.781 120.570 0.072 0.000 2.363 162 I HA 0.279 4.449 4.170 0.000 0.000 0.292 162 I C 0.854 176.932 176.117 -0.064 0.000 1.075 162 I CA -0.100 61.197 61.300 -0.006 0.000 1.333 162 I CB 1.078 39.036 38.000 -0.070 0.000 1.415 162 I HN 0.492 nan 8.210 nan 0.000 0.502 163 K N 7.562 127.870 120.400 -0.154 0.000 2.312 163 K HA 0.402 4.722 4.320 0.000 0.000 0.287 163 K C -0.467 175.983 176.600 -0.249 0.000 1.062 163 K CA -0.447 55.569 56.287 -0.452 0.000 0.934 163 K CB 0.609 32.808 32.500 -0.501 0.000 1.027 163 K HN 0.546 nan 8.250 nan 0.000 0.478 164 I N 4.855 125.297 120.570 -0.213 0.000 2.363 164 I HA 0.004 4.174 4.170 0.000 0.000 0.292 164 I C 0.463 176.531 176.117 -0.081 0.000 1.075 164 I CA -0.190 61.065 61.300 -0.074 0.000 1.333 164 I CB 0.911 38.911 38.000 -0.001 0.000 1.415 164 I HN 0.636 nan 8.210 nan 0.000 0.502 165 T N 6.253 120.788 114.554 -0.032 0.000 2.891 165 T HA 0.598 4.948 4.350 0.000 0.000 0.315 165 T C -0.539 174.133 174.700 -0.048 0.000 1.054 165 T CA -0.518 61.559 62.100 -0.039 0.000 0.958 165 T CB 0.199 69.059 68.868 -0.013 0.000 1.008 165 T HN 0.388 nan 8.240 nan 0.000 0.521 166 L N 2.659 123.819 121.223 -0.106 0.000 2.434 166 L HA 0.409 4.749 4.340 0.000 0.000 0.260 166 L C 0.380 177.190 176.870 -0.100 0.000 0.983 166 L CA -0.943 53.778 54.840 -0.198 0.000 0.820 166 L CB 2.449 44.316 42.059 -0.319 0.000 1.361 166 L HN 0.467 nan 8.230 nan 0.000 0.410 167 D N 0.728 121.079 120.400 -0.082 0.000 2.108 167 D HA -0.198 4.442 4.640 0.000 0.000 0.190 167 D C 1.293 177.591 176.300 -0.002 0.000 0.995 167 D CA 1.934 55.918 54.000 -0.027 0.000 0.834 167 D CB 0.262 41.059 40.800 -0.006 0.000 0.967 167 D HN 0.486 nan 8.370 nan 0.000 0.446 168 N N -0.641 118.066 118.700 0.012 0.000 2.245 168 N HA -0.008 4.732 4.740 0.000 0.000 0.185 168 N C -0.221 175.334 175.510 0.075 0.000 1.036 168 N CA -0.131 52.946 53.050 0.046 0.000 0.857 168 N CB -0.150 38.374 38.487 0.062 0.000 1.015 168 N HN -0.029 nan 8.380 nan 0.000 0.436 169 L N 2.207 123.478 121.223 0.080 0.000 4.053 169 L HA -0.181 4.159 4.340 0.000 0.000 0.479 169 L C 0.076 177.101 176.870 0.258 0.000 0.886 169 L CA 0.680 55.610 54.840 0.151 0.000 0.766 169 L CB -1.396 40.757 42.059 0.156 0.000 1.153 169 L HN 0.437 nan 8.230 nan 0.000 0.861 170 T N 0.960 115.610 114.554 0.159 0.000 2.897 170 T HA 0.390 4.740 4.350 0.000 0.000 0.278 170 T C 1.497 176.254 174.700 0.095 0.000 0.981 170 T CA -0.733 61.442 62.100 0.125 0.000 0.973 170 T CB 1.045 69.928 68.868 0.025 0.000 1.092 170 T HN 0.369 nan 8.240 nan 0.000 0.543 171 M N 0.832 120.457 119.600 0.041 0.000 2.106 171 M HA -0.171 4.309 4.480 0.000 0.000 0.259 171 M C 2.496 178.729 176.300 -0.111 0.000 1.068 171 M CA 2.203 57.493 55.300 -0.018 0.000 1.100 171 M CB -1.418 31.149 32.600 -0.054 0.000 1.351 171 M HN 0.962 nan 8.290 nan 0.000 0.404 172 Q N -0.729 118.965 119.800 -0.177 0.000 2.163 172 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 172 Q C 1.647 177.236 176.000 -0.686 0.000 0.954 172 Q CA 0.791 56.357 55.803 -0.395 0.000 0.851 172 Q CB -0.279 28.248 28.738 -0.352 0.000 0.928 172 Q HN 0.325 nan 8.270 nan 0.000 0.459 173 E N 1.065 121.035 120.200 -0.382 0.000 2.051 173 E HA -0.167 4.183 4.350 0.000 0.000 0.192 173 E C 2.037 178.591 176.600 -0.077 0.000 0.991 173 E CA 0.898 57.171 56.400 -0.211 0.000 0.799 173 E CB -0.248 29.460 29.700 0.013 0.000 0.748 173 E HN 0.315 nan 8.360 nan 0.000 0.449 174 L N 0.825 122.009 121.223 -0.066 0.000 2.012 174 L HA -0.086 4.254 4.340 0.000 0.000 0.210 174 L C 2.249 179.099 176.870 -0.032 0.000 1.073 174 L CA 2.301 57.114 54.840 -0.044 0.000 0.748 174 L CB -1.145 40.827 42.059 -0.146 0.000 0.891 174 L HN 0.163 nan 8.230 nan 0.000 0.431 175 G N -1.375 107.368 108.800 -0.095 0.000 2.513 175 G HA2 -0.358 3.602 3.960 0.000 0.000 0.219 175 G HA3 -0.358 3.602 3.960 0.000 0.000 0.219 175 G C 1.389 176.348 174.900 0.099 0.000 1.160 175 G CA 1.220 46.294 45.100 -0.044 0.000 0.767 175 G HN 0.451 nan 8.290 nan 0.000 0.571 176 Y N 1.543 121.867 120.300 0.041 0.000 2.333 176 Y HA -0.020 4.530 4.550 0.000 0.000 0.290 176 Y C 3.160 179.092 175.900 0.054 0.000 1.144 176 Y CA 0.446 58.569 58.100 0.038 0.000 1.228 176 Y CB -0.752 37.725 38.460 0.029 0.000 0.985 176 Y HN 0.161 nan 8.280 nan 0.000 0.542 177 S N -0.518 115.323 115.700 0.235 0.000 2.442 177 S HA -0.101 4.369 4.470 0.000 0.000 0.236 177 S C 1.532 176.315 174.600 0.306 0.000 1.007 177 S CA 1.276 59.612 58.200 0.227 0.000 0.965 177 S CB -0.373 62.991 63.200 0.273 0.000 0.773 177 S HN 0.534 nan 8.310 nan 0.000 0.504 178 S N -0.090 115.767 115.700 0.262 0.000 2.741 178 S HA 0.508 4.978 4.470 0.000 0.000 0.247 178 S C 0.717 175.421 174.600 0.173 0.000 1.050 178 S CA -0.042 58.330 58.200 0.285 0.000 1.025 178 S CB 0.341 63.633 63.200 0.154 0.000 0.897 178 S HN 0.547 nan 8.310 nan 0.000 0.508 179 G N 1.773 110.661 108.800 0.148 0.000 2.370 179 G HA2 -0.227 3.733 3.960 0.000 0.000 0.293 179 G HA3 -0.227 3.733 3.960 0.000 0.000 0.293 179 G C -0.314 174.634 174.900 0.080 0.000 0.992 179 G CA 0.158 45.318 45.100 0.100 0.000 1.247 179 G HN 0.677 nan 8.290 nan 0.000 0.505 180 I N 0.095 120.725 120.570 0.100 0.000 2.418 180 I HA 0.519 4.689 4.170 0.000 0.000 0.287 180 I C 1.078 177.244 176.117 0.083 0.000 1.008 180 I CA -0.404 60.932 61.300 0.060 0.000 1.104 180 I CB 1.767 39.797 38.000 0.049 0.000 1.264 180 I HN 0.254 nan 8.210 nan 0.000 0.438 181 A N 4.977 127.768 122.820 -0.047 0.000 2.063 181 A HA 0.161 4.481 4.320 0.000 0.000 0.211 181 A C 0.626 178.142 177.584 -0.113 0.000 1.177 181 A CA 0.634 52.619 52.037 -0.088 0.000 0.759 181 A CB 0.064 18.910 19.000 -0.256 0.000 0.857 181 A HN 0.632 nan 8.150 nan 0.000 0.468 182 H N 0.366 119.481 119.070 0.075 0.000 2.488 182 H HA 0.269 4.825 4.556 0.000 0.000 0.322 182 H C 1.296 176.636 175.328 0.020 0.000 1.078 182 H CA 0.270 56.345 56.048 0.045 0.000 1.260 182 H CB 1.612 31.392 29.762 0.030 0.000 1.425 182 H HN 0.371 nan 8.280 nan 0.000 0.471 183 S N 2.219 117.992 115.700 0.122 0.000 2.423 183 S HA -0.189 4.281 4.470 0.000 0.000 0.231 183 S C 1.942 176.563 174.600 0.035 0.000 1.014 183 S CA 1.158 59.381 58.200 0.038 0.000 0.965 183 S CB -0.195 63.007 63.200 0.003 0.000 0.785 183 S HN 0.623 nan 8.310 nan 0.000 0.495 184 S N 2.625 118.358 115.700 0.054 0.000 2.383 184 S HA 0.026 4.496 4.470 0.000 0.000 0.229 184 S C 2.133 176.747 174.600 0.023 0.000 1.030 184 S CA 0.927 59.139 58.200 0.020 0.000 1.002 184 S CB -1.115 62.081 63.200 -0.007 0.000 0.829 184 S HN 0.851 nan 8.310 nan 0.000 0.467 185 A N 1.713 124.568 122.820 0.060 0.000 1.902 185 A HA 0.058 4.378 4.320 0.000 0.000 0.217 185 A C 2.424 180.014 177.584 0.009 0.000 1.181 185 A CA 1.618 53.680 52.037 0.043 0.000 0.623 185 A CB -1.132 17.915 19.000 0.079 0.000 0.818 185 A HN 0.434 nan 8.150 nan 0.000 0.443 186 V N 1.049 120.965 119.914 0.003 0.000 2.261 186 V HA -0.274 3.846 4.120 0.000 0.000 0.246 186 V C 3.028 179.102 176.094 -0.034 0.000 1.047 186 V CA 2.493 64.776 62.300 -0.029 0.000 1.015 186 V CB -1.182 30.615 31.823 -0.043 0.000 0.642 186 V HN 0.819 nan 8.190 nan 0.000 0.446 187 S N 0.179 115.864 115.700 -0.026 0.000 2.399 187 S HA -0.260 4.210 4.470 0.000 0.000 0.231 187 S C 2.121 176.706 174.600 -0.026 0.000 1.022 187 S CA 1.198 59.381 58.200 -0.028 0.000 0.983 187 S CB -0.556 62.625 63.200 -0.032 0.000 0.803 187 S HN 0.430 nan 8.310 nan 0.000 0.480 188 R N 1.179 121.666 120.500 -0.021 0.000 2.103 188 R HA -0.019 4.321 4.340 0.000 0.000 0.242 188 R C 2.179 178.460 176.300 -0.030 0.000 1.142 188 R CA 1.885 57.973 56.100 -0.021 0.000 0.960 188 R CB -0.884 29.407 30.300 -0.015 0.000 0.858 188 R HN 0.598 nan 8.270 nan 0.000 0.439 189 I N 0.421 120.966 120.570 -0.042 0.000 2.233 189 I HA -0.268 3.902 4.170 0.000 0.000 0.243 189 I C 2.264 178.344 176.117 -0.061 0.000 1.093 189 I CA 0.754 62.016 61.300 -0.063 0.000 1.380 189 I CB -0.234 37.713 38.000 -0.089 0.000 1.067 189 I HN 0.062 nan 8.210 nan 0.000 0.413 190 I N 0.392 120.933 120.570 -0.048 0.000 2.286 190 I HA -0.257 3.913 4.170 0.000 0.000 0.248 190 I C 2.655 178.765 176.117 -0.012 0.000 1.115 190 I CA 1.436 62.723 61.300 -0.022 0.000 1.392 190 I CB -1.204 36.806 38.000 0.017 0.000 1.065 190 I HN 0.193 nan 8.210 nan 0.000 0.418 191 S N 0.839 116.528 115.700 -0.018 0.000 2.365 191 S HA -0.260 4.210 4.470 0.000 0.000 0.225 191 S C 2.005 176.591 174.600 -0.024 0.000 1.039 191 S CA 1.882 60.071 58.200 -0.017 0.000 1.033 191 S CB -0.242 62.947 63.200 -0.018 0.000 0.887 191 S HN 0.301 nan 8.310 nan 0.000 0.447 192 K N 1.504 121.886 120.400 -0.031 0.000 2.057 192 K HA 0.045 4.365 4.320 0.000 0.000 0.207 192 K C 1.813 178.375 176.600 -0.062 0.000 1.049 192 K CA 1.252 57.519 56.287 -0.034 0.000 0.931 192 K CB -0.582 31.903 32.500 -0.026 0.000 0.714 192 K HN 0.332 nan 8.250 nan 0.000 0.440 193 L N 0.234 121.408 121.223 -0.083 0.000 2.141 193 L HA -0.146 4.194 4.340 0.000 0.000 0.209 193 L C 2.299 179.099 176.870 -0.117 0.000 1.094 193 L CA 1.225 55.978 54.840 -0.146 0.000 0.763 193 L CB -0.316 41.669 42.059 -0.124 0.000 0.908 193 L HN 0.173 nan 8.230 nan 0.000 0.437 194 K N -0.401 119.968 120.400 -0.052 0.000 1.984 194 K HA -0.209 4.111 4.320 0.000 0.000 0.209 194 K C 2.154 178.728 176.600 -0.044 0.000 1.046 194 K CA 1.075 57.345 56.287 -0.028 0.000 0.934 194 K CB -0.253 32.248 32.500 0.001 0.000 0.717 194 K HN 0.181 nan 8.250 nan 0.000 0.438 195 Q N 1.603 121.379 119.800 -0.039 0.000 2.133 195 Q HA -0.233 4.107 4.340 0.000 0.000 0.208 195 Q C 0.922 176.893 176.000 -0.048 0.000 0.991 195 Q CA 1.799 57.582 55.803 -0.034 0.000 0.867 195 Q CB 0.016 28.741 28.738 -0.023 0.000 0.911 195 Q HN 0.403 nan 8.270 nan 0.000 0.417 196 E N -0.168 119.982 120.200 -0.085 0.000 2.476 196 E HA 0.010 4.360 4.350 0.000 0.000 0.191 196 E C 0.009 176.524 176.600 -0.142 0.000 1.064 196 E CA -0.101 56.233 56.400 -0.110 0.000 0.866 196 E CB 0.242 29.848 29.700 -0.157 0.000 0.952 196 E HN 0.181 nan 8.360 nan 0.000 0.492 197 K N -1.009 119.323 120.400 -0.113 0.000 3.339 197 K HA -0.182 4.138 4.320 0.000 0.000 0.299 197 K C 0.540 177.068 176.600 -0.120 0.000 1.270 197 K CA 0.310 56.544 56.287 -0.089 0.000 0.875 197 K CB -1.561 30.905 32.500 -0.057 0.000 1.298 197 K HN 0.051 nan 8.250 nan 0.000 0.485 198 V N -0.096 119.701 119.914 -0.195 0.000 2.599 198 V HA 0.134 4.254 4.120 0.000 0.000 0.245 198 V C 1.086 177.131 176.094 -0.081 0.000 1.046 198 V CA 1.581 63.753 62.300 -0.214 0.000 1.065 198 V CB -0.391 31.156 31.823 -0.460 0.000 0.703 198 V HN 0.432 nan 8.190 nan 0.000 0.464 199 I N -3.254 117.292 120.570 -0.039 0.000 2.865 199 I HA 0.747 4.917 4.170 0.000 0.000 0.302 199 I C -1.194 174.974 176.117 0.084 0.000 1.140 199 I CA -0.908 60.430 61.300 0.062 0.000 1.021 199 I CB 2.453 40.530 38.000 0.128 0.000 1.233 199 I HN -0.298 nan 8.210 nan 0.000 0.427 200 V N 4.054 124.049 119.914 0.135 0.000 2.540 200 V HA 0.347 4.467 4.120 0.000 0.000 0.302 200 V C -1.352 174.851 176.094 0.181 0.000 1.035 200 V CA -0.532 61.831 62.300 0.106 0.000 0.873 200 V CB 1.780 33.609 31.823 0.009 0.000 0.992 200 V HN 0.675 nan 8.190 nan 0.000 0.428 201 Y N 6.572 126.859 120.300 -0.023 0.000 2.369 201 Y HA 0.651 5.201 4.550 0.000 0.000 0.337 201 Y C 0.081 175.915 175.900 -0.110 0.000 0.961 201 Y CA -0.523 57.480 58.100 -0.163 0.000 1.186 201 Y CB 0.627 38.901 38.460 -0.309 0.000 1.139 201 Y HN 0.727 nan 8.280 nan 0.000 0.494 202 K N 2.801 122.926 120.400 -0.458 0.000 2.555 202 K HA 0.437 4.757 4.320 0.000 0.000 0.279 202 K C -0.601 175.818 176.600 -0.302 0.000 0.986 202 K CA -0.965 55.112 56.287 -0.349 0.000 0.880 202 K CB 1.100 33.463 32.500 -0.229 0.000 1.474 202 K HN 0.433 nan 8.250 nan 0.000 0.433 203 N N 0.439 119.008 118.700 -0.218 0.000 2.714 203 N HA -0.217 4.523 4.740 0.000 0.000 0.250 203 N C -0.719 174.661 175.510 -0.216 0.000 1.117 203 N CA 1.465 54.432 53.050 -0.138 0.000 0.719 203 N CB -1.570 36.906 38.487 -0.018 0.000 1.081 203 N HN 0.832 nan 8.380 nan 0.000 0.557 204 S N -1.915 113.548 115.700 -0.396 0.000 3.641 204 S HA -0.244 4.226 4.470 0.000 0.000 0.346 204 S C -0.069 174.218 174.600 -0.521 0.000 1.074 204 S CA 1.053 58.987 58.200 -0.443 0.000 1.026 204 S CB -1.471 61.664 63.200 -0.107 0.000 0.908 204 S HN 0.608 nan 8.310 nan 0.000 0.479 205 C N 0.377 119.212 119.300 -0.776 0.000 2.898 205 C HA 0.712 5.172 4.460 0.000 0.000 0.304 205 C C -0.258 174.399 174.990 -0.555 0.000 1.237 205 C CA -1.000 57.719 59.018 -0.499 0.000 1.529 205 C CB 1.162 28.680 27.740 -0.371 0.000 2.021 205 C HN 0.507 nan 8.230 nan 0.000 0.474 206 F N 1.556 121.463 119.950 -0.071 0.000 2.396 206 F HA 0.476 5.003 4.527 0.000 0.000 0.343 206 F C -0.167 175.550 175.800 -0.139 0.000 1.104 206 F CA -0.038 57.989 58.000 0.044 0.000 1.161 206 F CB 0.429 39.476 39.000 0.078 0.000 1.146 206 F HN 0.445 nan 8.300 nan 0.000 0.522 207 Y N 1.883 122.243 120.300 0.100 0.000 2.326 207 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 207 Y C -0.399 175.525 175.900 0.040 0.000 0.962 207 Y CA -1.177 56.943 58.100 0.033 0.000 1.167 207 Y CB 1.442 39.888 38.460 -0.023 0.000 1.148 207 Y HN 0.213 nan 8.280 nan 0.000 0.463 208 V N 4.864 124.854 119.914 0.126 0.000 2.488 208 V HA 0.089 4.209 4.120 0.000 0.000 0.277 208 V C 0.469 176.587 176.094 0.041 0.000 1.046 208 V CA -0.190 62.144 62.300 0.056 0.000 0.986 208 V CB 1.404 33.217 31.823 -0.017 0.000 0.989 208 V HN 0.815 nan 8.190 nan 0.000 0.475 209 Q N 2.707 122.520 119.800 0.022 0.000 2.394 209 Q HA 0.145 4.485 4.340 0.000 0.000 0.218 209 Q C 0.535 176.531 176.000 -0.007 0.000 0.907 209 Q CA 0.310 56.116 55.803 0.005 0.000 0.919 209 Q CB 0.348 29.082 28.738 -0.006 0.000 1.051 209 Q HN 0.680 nan 8.270 nan 0.000 0.538 210 N N 1.079 119.775 118.700 -0.007 0.000 2.716 210 N HA 0.087 4.827 4.740 0.000 0.000 0.253 210 N C 0.150 175.687 175.510 0.044 0.000 1.170 210 N CA -0.072 52.990 53.050 0.021 0.000 0.807 210 N CB 1.036 39.545 38.487 0.037 0.000 1.183 210 N HN 0.010 nan 8.380 nan 0.000 0.524 211 L N 2.601 123.820 121.223 -0.007 0.000 2.083 211 L HA -0.014 4.326 4.340 0.000 0.000 0.209 211 L C 1.644 178.534 176.870 0.033 0.000 1.083 211 L CA 1.916 56.733 54.840 -0.038 0.000 0.752 211 L CB -0.520 41.449 42.059 -0.151 0.000 0.899 211 L HN 0.538 nan 8.230 nan 0.000 0.433 212 D N -2.083 118.347 120.400 0.051 0.000 2.158 212 D HA -0.330 4.310 4.640 0.000 0.000 0.197 212 D C 2.088 178.453 176.300 0.109 0.000 0.995 212 D CA 1.411 55.454 54.000 0.072 0.000 0.846 212 D CB -0.233 40.603 40.800 0.059 0.000 0.941 212 D HN 0.520 nan 8.370 nan 0.000 0.456 213 Y N 0.598 120.917 120.300 0.031 0.000 2.181 213 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 213 Y C 1.895 177.866 175.900 0.118 0.000 1.146 213 Y CA 1.462 59.601 58.100 0.065 0.000 1.164 213 Y CB -0.260 38.238 38.460 0.063 0.000 0.982 213 Y HN 0.034 nan 8.280 nan 0.000 0.515 214 L N -0.023 121.395 121.223 0.326 0.000 2.046 214 L HA -0.248 4.092 4.340 0.000 0.000 0.208 214 L C 2.375 179.343 176.870 0.163 0.000 1.077 214 L CA 1.675 56.664 54.840 0.247 0.000 0.747 214 L CB -0.597 41.543 42.059 0.135 0.000 0.896 214 L HN 0.107 nan 8.230 nan 0.000 0.432 215 K N -0.017 120.453 120.400 0.117 0.000 2.113 215 K HA -0.210 4.111 4.320 0.000 0.000 0.208 215 K C 2.219 178.846 176.600 0.044 0.000 1.047 215 K CA 1.376 57.731 56.287 0.113 0.000 0.928 215 K CB -0.205 32.368 32.500 0.121 0.000 0.716 215 K HN 0.305 nan 8.250 nan 0.000 0.446 216 R N -0.392 120.073 120.500 -0.058 0.000 2.096 216 R HA -0.143 4.197 4.340 0.000 0.000 0.235 216 R C 1.821 177.959 176.300 -0.270 0.000 1.127 216 R CA 1.471 57.440 56.100 -0.219 0.000 0.968 216 R CB -0.241 29.798 30.300 -0.436 0.000 0.861 216 R HN 0.298 nan 8.270 nan 0.000 0.440 217 Y N -0.728 119.522 120.300 -0.083 0.000 2.523 217 Y HA 0.176 4.726 4.550 0.000 0.000 0.279 217 Y C 1.204 177.091 175.900 -0.022 0.000 1.139 217 Y CA 0.344 58.405 58.100 -0.065 0.000 1.296 217 Y CB 0.625 39.041 38.460 -0.074 0.000 1.045 217 Y HN -0.001 nan 8.280 nan 0.000 0.538 218 A N 0.257 123.166 122.820 0.148 0.000 2.956 218 A HA 0.327 4.647 4.320 0.000 0.000 0.294 218 A C -1.800 175.881 177.584 0.163 0.000 0.993 218 A CA -0.887 51.244 52.037 0.157 0.000 1.032 218 A CB -0.151 18.959 19.000 0.183 0.000 1.129 218 A HN 0.013 nan 8.150 nan 0.000 0.505 219 P HA -0.119 nan 4.420 nan 0.000 0.219 219 P C 1.215 178.597 177.300 0.136 0.000 1.150 219 P CA 1.075 64.238 63.100 0.106 0.000 0.814 219 P CB 0.436 32.162 31.700 0.043 0.000 0.787 220 K N -0.151 120.327 120.400 0.130 0.000 2.155 220 K HA 0.049 4.369 4.320 0.000 0.000 0.203 220 K C 2.260 178.992 176.600 0.220 0.000 1.052 220 K CA 0.825 57.197 56.287 0.141 0.000 0.948 220 K CB -0.976 31.585 32.500 0.102 0.000 0.728 220 K HN 0.061 nan 8.250 nan 0.000 0.448 221 L N -0.133 121.239 121.223 0.248 0.000 2.072 221 L HA -0.109 4.231 4.340 0.000 0.000 0.205 221 L C 1.921 179.149 176.870 0.597 0.000 1.079 221 L CA 1.495 56.562 54.840 0.378 0.000 0.752 221 L CB -0.319 41.951 42.059 0.351 0.000 0.906 221 L HN 0.220 nan 8.230 nan 0.000 0.436 222 D N -0.133 120.554 120.400 0.480 0.000 2.144 222 D HA -0.269 4.371 4.640 0.000 0.000 0.199 222 D C 2.110 178.682 176.300 0.454 0.000 0.984 222 D CA 1.188 55.506 54.000 0.530 0.000 0.834 222 D CB 0.192 41.261 40.800 0.448 0.000 0.955 222 D HN 0.289 nan 8.370 nan 0.000 0.465 223 E N -0.898 119.486 120.200 0.307 0.000 2.051 223 E HA -0.210 4.140 4.350 0.000 0.000 0.192 223 E C 1.884 178.611 176.600 0.211 0.000 0.991 223 E CA 1.007 57.516 56.400 0.181 0.000 0.799 223 E CB -0.360 29.411 29.700 0.119 0.000 0.748 223 E HN 0.533 nan 8.360 nan 0.000 0.449 224 W N 0.337 121.709 121.300 0.120 0.000 2.335 224 W HA -0.235 4.425 4.660 0.000 0.000 0.311 224 W C 1.764 178.302 176.519 0.032 0.000 1.213 224 W CA 2.032 59.405 57.345 0.047 0.000 1.274 224 W CB -0.571 28.877 29.460 -0.020 0.000 1.148 224 W HN 0.099 nan 8.180 nan 0.000 0.498 225 F N -1.009 119.065 119.950 0.206 0.000 2.095 225 F HA -0.238 4.289 4.527 0.000 0.000 0.298 225 F C 2.372 178.023 175.800 -0.249 0.000 1.104 225 F CA 2.184 60.140 58.000 -0.075 0.000 1.232 225 F CB -1.626 37.345 39.000 -0.047 0.000 0.987 225 F HN -0.088 nan 8.300 nan 0.000 0.475 226 Y N 0.720 120.899 120.300 -0.200 0.000 2.102 226 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 226 Y C 2.119 177.751 175.900 -0.445 0.000 1.178 226 Y CA 1.871 59.575 58.100 -0.660 0.000 1.146 226 Y CB -0.582 37.416 38.460 -0.770 0.000 0.968 226 Y HN 0.003 nan 8.280 nan 0.000 0.504 227 L N -1.007 120.137 121.223 -0.133 0.000 2.131 227 L HA 0.053 4.393 4.340 0.000 0.000 0.206 227 L C 1.508 178.168 176.870 -0.349 0.000 1.087 227 L CA 0.382 55.113 54.840 -0.182 0.000 0.767 227 L CB -0.628 41.357 42.059 -0.123 0.000 0.917 227 L HN 0.232 nan 8.230 nan 0.000 0.441 231 A N 0.609 123.444 122.820 0.025 0.000 1.898 231 A HA 0.056 4.376 4.320 0.000 0.000 0.214 231 A C 2.087 179.732 177.584 0.102 0.000 1.183 231 A CA 2.361 54.435 52.037 0.062 0.000 0.622 231 A CB -1.040 17.985 19.000 0.043 0.000 0.824 231 A HN 0.277 nan 8.150 nan 0.000 0.444 232 T N -1.339 113.284 114.554 0.115 0.000 2.708 232 T HA -0.225 4.125 4.350 0.000 0.000 0.266 232 T C 1.530 176.333 174.700 0.173 0.000 1.037 232 T CA 1.538 63.723 62.100 0.142 0.000 1.146 232 T CB -0.412 68.567 68.868 0.185 0.000 0.865 232 T HN 0.716 nan 8.240 nan 0.000 0.435 233 W N 1.812 123.074 121.300 -0.063 0.000 2.335 233 W HA -0.112 4.548 4.660 0.000 0.000 0.311 233 W C 2.487 179.038 176.519 0.053 0.000 1.213 233 W CA 1.333 58.610 57.345 -0.113 0.000 1.274 233 W CB -0.725 28.617 29.460 -0.197 0.000 1.148 233 W HN 0.283 nan 8.180 nan 0.000 0.498 234 G N 0.551 109.576 108.800 0.374 0.000 2.442 234 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 234 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 234 G C 1.596 176.527 174.900 0.053 0.000 1.141 234 G CA 1.048 46.298 45.100 0.250 0.000 0.763 234 G HN 0.084 nan 8.290 nan 0.000 0.554 235 K N -0.050 120.378 120.400 0.046 0.000 2.103 235 K HA 0.037 4.357 4.320 0.000 0.000 0.207 235 K C 2.213 178.787 176.600 -0.043 0.000 1.048 235 K CA 0.844 57.138 56.287 0.011 0.000 0.930 235 K CB -0.243 32.273 32.500 0.025 0.000 0.716 235 K HN 0.399 nan 8.250 nan 0.000 0.444 236 L N -0.007 121.160 121.223 -0.093 0.000 2.701 236 L HA 0.080 4.420 4.340 0.000 0.000 0.238 236 L C -0.079 176.621 176.870 -0.284 0.000 1.106 236 L CA -0.230 54.509 54.840 -0.168 0.000 0.898 236 L CB -0.039 41.896 42.059 -0.206 0.000 1.188 236 L HN 0.173 nan 8.230 nan 0.000 0.508 237 N N 0.000 118.429 118.700 -0.452 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 52.545 53.050 -0.842 0.000 0.885 237 N CB 0.000 38.291 38.487 -0.327 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667