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 2r4x_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGVSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKMNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 V N 2.139 122.054 119.914 0.003 0.000 2.358 3 V HA -0.033 4.032 4.120 -0.092 0.000 0.246 3 V C 2.021 178.055 176.094 -0.100 0.000 1.047 3 V CA 2.192 64.441 62.300 -0.084 0.000 1.035 3 V CB -0.893 30.844 31.823 -0.143 0.000 0.658 3 V HN 0.612 nan 8.190 nan 0.000 0.452 4 Y N 0.934 121.200 120.300 -0.057 0.000 2.181 4 Y HA -0.209 4.287 4.550 -0.091 0.000 0.288 4 Y C 2.559 178.428 175.900 -0.051 0.000 1.146 4 Y CA 1.841 59.909 58.100 -0.053 0.000 1.164 4 Y CB -0.349 38.086 38.460 -0.042 0.000 0.982 4 Y HN 0.317 nan 8.280 nan 0.000 0.515 5 D N -0.590 119.879 120.400 0.114 0.000 2.144 5 D HA -0.155 4.430 4.640 -0.092 0.000 0.199 5 D C 2.204 178.506 176.300 0.003 0.000 0.984 5 D CA 1.325 55.353 54.000 0.047 0.000 0.834 5 D CB -0.375 40.442 40.800 0.029 0.000 0.955 5 D HN 0.378 nan 8.370 nan 0.000 0.465 6 A N 1.155 123.961 122.820 -0.024 0.000 1.929 6 A HA 0.064 4.329 4.320 -0.092 0.000 0.216 6 A C 2.316 179.855 177.584 -0.075 0.000 1.176 6 A CA 1.643 53.648 52.037 -0.054 0.000 0.628 6 A CB -0.515 18.439 19.000 -0.076 0.000 0.816 6 A HN 0.213 nan 8.150 nan 0.000 0.444 7 A N -0.100 122.664 122.820 -0.093 0.000 2.070 7 A HA 0.186 4.451 4.320 -0.092 0.000 0.220 7 A C 2.322 179.866 177.584 -0.068 0.000 1.159 7 A CA 1.729 53.697 52.037 -0.114 0.000 0.656 7 A CB -0.758 18.146 19.000 -0.160 0.000 0.800 7 A HN 1.016 nan 8.150 nan 0.000 0.453 8 A N -1.214 121.588 122.820 -0.030 0.000 2.067 8 A HA -0.126 4.139 4.320 -0.092 0.000 0.219 8 A C 1.976 179.541 177.584 -0.032 0.000 1.158 8 A CA 1.342 53.369 52.037 -0.017 0.000 0.661 8 A CB -0.308 18.694 19.000 0.003 0.000 0.801 8 A HN 0.472 nan 8.150 nan 0.000 0.452 9 Q N -0.359 119.415 119.800 -0.044 0.000 2.369 9 Q HA 0.055 4.340 4.340 -0.092 0.000 0.206 9 Q C 0.333 176.296 176.000 -0.062 0.000 0.963 9 Q CA 0.464 56.238 55.803 -0.047 0.000 0.894 9 Q CB -0.308 28.402 28.738 -0.048 0.000 0.965 9 Q HN 0.653 nan 8.270 nan 0.000 0.475 10 L N 3.020 124.197 121.223 -0.077 0.000 2.415 10 L HA 0.064 4.349 4.340 -0.092 0.000 0.269 10 L C 0.771 177.596 176.870 -0.074 0.000 1.244 10 L CA -0.331 54.453 54.840 -0.095 0.000 1.113 10 L CB -0.631 41.356 42.059 -0.121 0.000 1.352 10 L HN 0.030 nan 8.230 nan 0.000 0.433 11 T N -1.781 112.734 114.554 -0.065 0.000 2.788 11 T HA 0.362 4.657 4.350 -0.092 0.000 0.287 11 T C 1.470 176.140 174.700 -0.051 0.000 1.007 11 T CA -0.114 61.956 62.100 -0.050 0.000 1.005 11 T CB 1.742 70.585 68.868 -0.042 0.000 1.012 11 T HN 0.413 nan 8.240 nan 0.000 0.530 12 A N 0.923 123.720 122.820 -0.038 0.000 1.917 12 A HA -0.155 4.110 4.320 -0.092 0.000 0.219 12 A C 2.066 179.629 177.584 -0.035 0.000 1.182 12 A CA 2.001 54.020 52.037 -0.032 0.000 0.633 12 A CB -1.104 17.884 19.000 -0.020 0.000 0.819 12 A HN 0.926 nan 8.150 nan 0.000 0.448 13 D N -0.448 119.929 120.400 -0.038 0.000 2.117 13 D HA -0.076 4.509 4.640 -0.092 0.000 0.198 13 D C 2.119 178.381 176.300 -0.063 0.000 0.982 13 D CA 1.383 55.358 54.000 -0.043 0.000 0.828 13 D CB -0.449 40.325 40.800 -0.045 0.000 0.967 13 D HN 0.244 nan 8.370 nan 0.000 0.464 14 V N 1.551 121.420 119.914 -0.076 0.000 2.295 14 V HA -0.241 3.823 4.120 -0.092 0.000 0.246 14 V C 2.365 178.387 176.094 -0.121 0.000 1.049 14 V CA 1.592 63.829 62.300 -0.104 0.000 1.024 14 V CB -0.363 31.395 31.823 -0.108 0.000 0.648 14 V HN 0.174 nan 8.190 nan 0.000 0.447 15 K N 0.129 120.466 120.400 -0.105 0.000 2.097 15 K HA -0.240 4.025 4.320 -0.092 0.000 0.206 15 K C 2.219 178.781 176.600 -0.063 0.000 1.049 15 K CA 1.487 57.709 56.287 -0.108 0.000 0.933 15 K CB -0.215 32.235 32.500 -0.083 0.000 0.717 15 K HN 0.244 nan 8.250 nan 0.000 0.442 16 K N 1.772 122.154 120.400 -0.030 0.000 2.057 16 K HA -0.148 4.117 4.320 -0.092 0.000 0.207 16 K C 1.399 178.038 176.600 0.066 0.000 1.049 16 K CA 1.739 58.037 56.287 0.018 0.000 0.931 16 K CB -0.141 32.370 32.500 0.018 0.000 0.714 16 K HN 0.034 nan 8.250 nan 0.000 0.440 17 D N 0.128 120.550 120.400 0.036 0.000 2.149 17 D HA -0.082 4.503 4.640 -0.092 0.000 0.201 17 D C 1.943 178.367 176.300 0.208 0.000 0.972 17 D CA 0.908 54.999 54.000 0.151 0.000 0.835 17 D CB -0.008 40.733 40.800 -0.099 0.000 0.966 17 D HN 0.204 nan 8.370 nan 0.000 0.476 18 L N 0.586 121.789 121.223 -0.033 0.000 2.017 18 L HA -0.132 4.153 4.340 -0.092 0.000 0.208 18 L C 2.657 179.558 176.870 0.053 0.000 1.073 18 L CA 1.154 55.874 54.840 -0.199 0.000 0.745 18 L CB -0.243 41.510 42.059 -0.511 0.000 0.894 18 L HN -0.071 nan 8.230 nan 0.000 0.432 19 R N -0.149 120.382 120.500 0.052 0.000 2.081 19 R HA -0.149 4.136 4.340 -0.092 0.000 0.235 19 R C 1.900 178.312 176.300 0.187 0.000 1.131 19 R CA 1.509 57.690 56.100 0.135 0.000 0.960 19 R CB -0.450 29.900 30.300 0.083 0.000 0.856 19 R HN 0.391 nan 8.270 nan 0.000 0.436 20 D N 0.265 120.768 120.400 0.172 0.000 2.117 20 D HA -0.106 4.479 4.640 -0.092 0.000 0.198 20 D C 2.056 178.379 176.300 0.039 0.000 0.982 20 D CA 1.790 55.891 54.000 0.167 0.000 0.828 20 D CB -0.168 40.790 40.800 0.262 0.000 0.967 20 D HN 0.216 nan 8.370 nan 0.000 0.464 21 S N -0.401 115.247 115.700 -0.088 0.000 2.406 21 S HA -0.128 4.287 4.470 -0.092 0.000 0.228 21 S C 1.987 176.443 174.600 -0.240 0.000 1.020 21 S CA 0.184 57.961 58.200 -0.706 0.000 0.965 21 S CB -0.836 61.990 63.200 -0.623 0.000 0.798 21 S HN 0.491 nan 8.310 nan 0.000 0.488 22 W N 2.501 123.792 121.300 -0.015 0.000 2.425 22 W HA 0.058 4.661 4.660 -0.095 0.000 0.277 22 W C 1.810 178.321 176.519 -0.014 0.000 1.231 22 W CA 0.976 58.357 57.345 0.060 0.000 1.248 22 W CB -0.149 29.414 29.460 0.172 0.000 1.117 22 W HN 0.328 nan 8.180 nan 0.000 0.568 23 K N 0.050 120.438 120.400 -0.019 0.000 2.152 23 K HA -0.189 4.075 4.320 -0.092 0.000 0.206 23 K C 1.736 178.229 176.600 -0.179 0.000 1.048 23 K CA 1.636 57.873 56.287 -0.083 0.000 0.933 23 K CB -0.077 32.441 32.500 0.031 0.000 0.721 23 K HN 0.050 nan 8.250 nan 0.000 0.447 24 V N 0.633 120.448 119.914 -0.165 0.000 2.436 24 V HA -0.140 3.925 4.120 -0.092 0.000 0.240 24 V C 2.037 177.967 176.094 -0.273 0.000 1.040 24 V CA 0.739 62.963 62.300 -0.127 0.000 1.052 24 V CB -0.151 31.734 31.823 0.103 0.000 0.707 24 V HN 0.200 nan 8.190 nan 0.000 0.469 25 I N 1.652 122.007 120.570 -0.358 0.000 2.208 25 I HA -0.168 3.947 4.170 -0.092 0.000 0.245 25 I C 2.439 178.108 176.117 -0.748 0.000 1.097 25 I CA 2.199 63.231 61.300 -0.447 0.000 1.363 25 I CB -1.743 36.019 38.000 -0.396 0.000 1.051 25 I HN 0.432 nan 8.210 nan 0.000 0.413 26 G N 0.128 108.127 108.800 -1.334 0.000 2.848 26 G HA2 -0.102 3.803 3.960 -0.092 0.000 0.208 26 G HA3 -0.102 3.803 3.960 -0.092 0.000 0.208 26 G C 1.610 176.027 174.900 -0.806 0.000 1.152 26 G CA 0.782 44.835 45.100 -1.744 0.000 0.789 26 G HN 0.535 nan 8.290 nan 0.000 0.531 27 S N -0.816 114.562 115.700 -0.537 0.000 2.489 27 S HA 0.013 4.428 4.470 -0.092 0.000 0.228 27 S C 0.630 175.094 174.600 -0.227 0.000 0.995 27 S CA 0.671 58.690 58.200 -0.302 0.000 0.934 27 S CB 0.298 63.371 63.200 -0.212 0.000 0.771 27 S HN 0.153 nan 8.310 nan 0.000 0.522 28 D N 0.617 120.864 120.400 -0.255 0.000 2.405 28 D HA 0.347 4.932 4.640 -0.092 0.000 0.264 28 D C 0.515 176.698 176.300 -0.196 0.000 1.240 28 D CA -0.422 53.472 54.000 -0.177 0.000 0.893 28 D CB 0.796 41.513 40.800 -0.139 0.000 1.198 28 D HN 0.083 nan 8.370 nan 0.000 0.514 29 K N 1.216 121.501 120.400 -0.191 0.000 2.097 29 K HA -0.133 4.131 4.320 -0.092 0.000 0.205 29 K C 1.735 178.278 176.600 -0.095 0.000 1.050 29 K CA 0.812 56.993 56.287 -0.178 0.000 0.938 29 K CB 0.403 32.775 32.500 -0.214 0.000 0.718 29 K HN 0.194 nan 8.250 nan 0.000 0.442 30 K N 0.660 121.027 120.400 -0.055 0.000 2.057 30 K HA -0.104 4.160 4.320 -0.092 0.000 0.206 30 K C 2.178 178.745 176.600 -0.054 0.000 1.050 30 K CA 1.474 57.743 56.287 -0.030 0.000 0.935 30 K CB -0.189 32.306 32.500 -0.009 0.000 0.715 30 K HN 0.192 nan 8.250 nan 0.000 0.439 31 G N 0.805 109.562 108.800 -0.071 0.000 2.404 31 G HA2 -0.212 3.693 3.960 -0.092 0.000 0.215 31 G HA3 -0.212 3.693 3.960 -0.092 0.000 0.215 31 G C 1.298 176.140 174.900 -0.097 0.000 1.174 31 G CA 0.592 45.645 45.100 -0.077 0.000 0.780 31 G HN 0.277 nan 8.290 nan 0.000 0.537 32 N N 1.107 119.732 118.700 -0.125 0.000 2.354 32 N HA -0.038 4.647 4.740 -0.092 0.000 0.179 32 N C 2.308 177.734 175.510 -0.140 0.000 1.021 32 N CA 1.057 54.019 53.050 -0.147 0.000 0.887 32 N CB -0.513 37.858 38.487 -0.195 0.000 0.974 32 N HN 0.309 nan 8.380 nan 0.000 0.437 33 G N 0.925 109.654 108.800 -0.119 0.000 2.433 33 G HA2 -0.168 3.736 3.960 -0.092 0.000 0.216 33 G HA3 -0.168 3.736 3.960 -0.092 0.000 0.216 33 G C 1.653 176.482 174.900 -0.118 0.000 1.186 33 G CA 0.639 45.677 45.100 -0.104 0.000 0.779 33 G HN 0.174 nan 8.290 nan 0.000 0.543 34 V N 1.602 121.457 119.914 -0.098 0.000 2.490 34 V HA -0.106 3.959 4.120 -0.092 0.000 0.250 34 V C 3.297 179.316 176.094 -0.126 0.000 1.061 34 V CA 1.849 64.089 62.300 -0.101 0.000 1.064 34 V CB -0.695 31.090 31.823 -0.063 0.000 0.670 34 V HN 0.481 nan 8.190 nan 0.000 0.461 35 A N -0.305 122.444 122.820 -0.120 0.000 1.933 35 A HA -0.157 4.108 4.320 -0.092 0.000 0.218 35 A C 2.227 179.715 177.584 -0.160 0.000 1.175 35 A CA 1.709 53.672 52.037 -0.122 0.000 0.628 35 A CB -0.453 18.480 19.000 -0.112 0.000 0.814 35 A HN 0.494 nan 8.150 nan 0.000 0.444 36 L N -1.194 119.920 121.223 -0.183 0.000 1.994 36 L HA -0.214 4.071 4.340 -0.092 0.000 0.208 36 L C 2.895 179.580 176.870 -0.309 0.000 1.071 36 L CA 1.280 55.988 54.840 -0.220 0.000 0.745 36 L CB -0.448 41.484 42.059 -0.210 0.000 0.892 36 L HN 0.329 nan 8.230 nan 0.000 0.431 37 M N -0.383 118.996 119.600 -0.369 0.000 2.086 37 M HA -0.162 4.262 4.480 -0.092 0.000 0.261 37 M C 2.603 178.425 176.300 -0.796 0.000 1.067 37 M CA 2.460 57.362 55.300 -0.662 0.000 1.116 37 M CB -1.692 30.578 32.600 -0.550 0.000 1.348 37 M HN 0.449 nan 8.290 nan 0.000 0.407 38 T N -2.705 111.621 114.554 -0.379 0.000 2.788 38 T HA -0.108 4.187 4.350 -0.092 0.000 0.268 38 T C 1.798 176.413 174.700 -0.143 0.000 1.044 38 T CA 1.981 63.978 62.100 -0.171 0.000 1.139 38 T CB -0.905 67.925 68.868 -0.063 0.000 0.867 38 T HN 0.292 nan 8.240 nan 0.000 0.454 39 T N 2.233 116.679 114.554 -0.180 0.000 2.777 39 T HA 0.066 4.361 4.350 -0.092 0.000 0.266 39 T C 1.797 176.421 174.700 -0.126 0.000 1.040 39 T CA 1.156 63.183 62.100 -0.122 0.000 1.141 39 T CB -0.543 68.252 68.868 -0.123 0.000 0.868 39 T HN 0.273 nan 8.240 nan 0.000 0.444 40 L N 0.781 121.857 121.223 -0.245 0.000 2.012 40 L HA -0.064 4.221 4.340 -0.092 0.000 0.210 40 L C 1.871 178.721 176.870 -0.034 0.000 1.073 40 L CA 1.900 56.615 54.840 -0.207 0.000 0.748 40 L CB -0.865 40.966 42.059 -0.379 0.000 0.891 40 L HN 0.133 nan 8.230 nan 0.000 0.431 41 F N -0.031 119.882 119.950 -0.061 0.000 2.234 41 F HA 0.002 4.561 4.527 0.053 0.000 0.299 41 F C 2.511 178.299 175.800 -0.019 0.000 1.087 41 F CA 0.630 58.607 58.000 -0.039 0.000 1.340 41 F CB -1.674 37.283 39.000 -0.071 0.000 1.031 41 F HN 0.234 nan 8.300 nan 0.000 0.500 42 A N -0.181 122.725 122.820 0.145 0.000 1.898 42 A HA -0.091 4.174 4.320 -0.092 0.000 0.214 42 A C 1.887 179.507 177.584 0.059 0.000 1.183 42 A CA 1.636 53.721 52.037 0.080 0.000 0.622 42 A CB -0.552 18.471 19.000 0.038 0.000 0.824 42 A HN 0.207 nan 8.150 nan 0.000 0.444 43 D N -0.389 120.037 120.400 0.044 0.000 2.289 43 D HA 0.019 4.604 4.640 -0.092 0.000 0.207 43 D C -0.259 176.074 176.300 0.055 0.000 0.966 43 D CA 0.732 54.753 54.000 0.035 0.000 0.868 43 D CB -0.167 40.640 40.800 0.012 0.000 0.943 43 D HN 0.452 nan 8.370 nan 0.000 0.514 44 N N 0.635 119.387 118.700 0.086 0.000 2.791 44 N HA 0.048 4.733 4.740 -0.092 0.000 0.265 44 N C 1.040 176.644 175.510 0.157 0.000 1.580 44 N CA -0.139 52.977 53.050 0.111 0.000 0.809 44 N CB 1.191 39.748 38.487 0.115 0.000 1.178 44 N HN 0.007 nan 8.380 nan 0.000 0.499 45 Q N 0.970 120.840 119.800 0.117 0.000 2.197 45 Q HA -0.281 4.004 4.340 -0.092 0.000 0.207 45 Q C 1.316 177.374 176.000 0.096 0.000 0.984 45 Q CA 1.468 57.331 55.803 0.101 0.000 0.869 45 Q CB -0.099 28.671 28.738 0.053 0.000 0.906 45 Q HN 0.536 nan 8.270 nan 0.000 0.426 46 E N 1.817 122.079 120.200 0.104 0.000 2.209 46 E HA -0.212 4.083 4.350 -0.092 0.000 0.196 46 E C 1.873 178.568 176.600 0.158 0.000 0.993 46 E CA 1.874 58.331 56.400 0.094 0.000 0.819 46 E CB -0.772 28.983 29.700 0.091 0.000 0.745 46 E HN 0.609 nan 8.360 nan 0.000 0.477 47 T N -0.432 114.294 114.554 0.287 0.000 2.977 47 T HA -0.033 4.262 4.350 -0.092 0.000 0.271 47 T C 2.103 177.133 174.700 0.551 0.000 1.105 47 T CA 0.882 63.291 62.100 0.516 0.000 1.116 47 T CB -0.596 68.603 68.868 0.552 0.000 0.878 47 T HN 0.197 nan 8.240 nan 0.000 0.509 48 I N 1.618 122.321 120.570 0.222 0.000 2.454 48 I HA -0.034 4.081 4.170 -0.092 0.000 0.254 48 I C 2.926 179.081 176.117 0.063 0.000 1.156 48 I CA 1.077 62.361 61.300 -0.026 0.000 1.433 48 I CB -0.824 37.021 38.000 -0.259 0.000 1.082 48 I HN 0.443 nan 8.210 nan 0.000 0.432 49 G N 0.209 108.996 108.800 -0.022 0.000 2.479 49 G HA2 -0.258 3.647 3.960 -0.092 0.000 0.220 49 G HA3 -0.258 3.647 3.960 -0.092 0.000 0.220 49 G C 1.294 176.057 174.900 -0.228 0.000 1.115 49 G CA 0.586 45.583 45.100 -0.171 0.000 0.757 49 G HN 0.365 nan 8.290 nan 0.000 0.560 50 Y N -1.031 119.273 120.300 0.006 0.000 2.519 50 Y HA 0.288 4.795 4.550 -0.071 0.000 0.287 50 Y C 1.028 176.695 175.900 -0.389 0.000 1.128 50 Y CA -0.082 57.889 58.100 -0.216 0.000 1.282 50 Y CB 0.110 38.356 38.460 -0.357 0.000 1.027 50 Y HN 0.176 nan 8.280 nan 0.000 0.551 51 F N -0.490 119.536 119.950 0.126 0.000 2.850 51 F HA 0.283 4.714 4.527 -0.160 0.000 0.306 51 F C 1.655 177.452 175.800 -0.004 0.000 1.162 51 F CA -0.637 57.410 58.000 0.077 0.000 1.327 51 F CB 0.005 39.063 39.000 0.097 0.000 0.953 51 F HN -0.167 nan 8.300 nan 0.000 0.507 52 K N 1.148 121.602 120.400 0.089 0.000 2.113 52 K HA -0.226 4.039 4.320 -0.092 0.000 0.208 52 K C 2.372 179.004 176.600 0.054 0.000 1.047 52 K CA 1.427 57.737 56.287 0.039 0.000 0.928 52 K CB -0.008 32.492 32.500 0.000 0.000 0.716 52 K HN 0.281 nan 8.250 nan 0.000 0.446 53 R N 0.711 121.253 120.500 0.071 0.000 2.159 53 R HA -0.103 4.182 4.340 -0.092 0.000 0.237 53 R C 1.925 178.276 176.300 0.086 0.000 1.131 53 R CA 1.192 57.334 56.100 0.069 0.000 0.982 53 R CB -0.162 30.181 30.300 0.070 0.000 0.868 53 R HN 0.275 nan 8.270 nan 0.000 0.453 54 L N -0.059 121.240 121.223 0.127 0.000 2.465 54 L HA 0.081 4.366 4.340 -0.092 0.000 0.224 54 L C 1.529 178.434 176.870 0.058 0.000 1.145 54 L CA 0.547 55.454 54.840 0.112 0.000 0.834 54 L CB -0.755 41.399 42.059 0.159 0.000 0.944 54 L HN 0.570 nan 8.230 nan 0.000 0.451 55 G N 0.851 109.674 108.800 0.038 0.000 2.531 55 G HA2 -0.359 3.545 3.960 -0.092 0.000 0.274 55 G HA3 -0.359 3.545 3.960 -0.092 0.000 0.274 55 G C -0.072 174.823 174.900 -0.008 0.000 1.159 55 G CA 0.188 45.296 45.100 0.013 0.000 0.969 55 G HN 0.315 nan 8.290 nan 0.000 0.554 56 D N 1.708 122.104 120.400 -0.007 0.000 2.498 56 D HA 0.333 4.918 4.640 -0.092 0.000 0.229 56 D C 2.051 178.341 176.300 -0.017 0.000 1.188 56 D CA 0.616 54.605 54.000 -0.018 0.000 1.028 56 D CB 0.329 41.124 40.800 -0.009 0.000 1.087 56 D HN 1.064 nan 8.370 nan 0.000 0.510 57 V N 1.648 121.533 119.914 -0.048 0.000 2.867 57 V HA -0.181 3.884 4.120 -0.092 0.000 0.260 57 V C 1.955 178.055 176.094 0.009 0.000 1.099 57 V CA 1.641 63.923 62.300 -0.031 0.000 1.122 57 V CB -1.021 30.690 31.823 -0.187 0.000 0.708 57 V HN 0.474 nan 8.190 nan 0.000 0.490 58 S N 0.293 115.986 115.700 -0.012 0.000 2.507 58 S HA -0.176 4.239 4.470 -0.092 0.000 0.235 58 S C 1.790 176.397 174.600 0.012 0.000 0.988 58 S CA 1.235 59.438 58.200 0.005 0.000 0.944 58 S CB -0.648 62.548 63.200 -0.007 0.000 0.762 58 S HN 0.786 nan 8.310 nan 0.000 0.526 59 Q N 1.066 120.873 119.800 0.011 0.000 2.472 59 Q HA 0.222 4.507 4.340 -0.092 0.000 0.208 59 Q C 1.755 177.764 176.000 0.015 0.000 0.958 59 Q CA 0.245 56.054 55.803 0.011 0.000 0.932 59 Q CB -0.518 28.226 28.738 0.010 0.000 1.007 59 Q HN 0.715 nan 8.270 nan 0.000 0.508 60 G N 2.105 110.921 108.800 0.027 0.000 2.651 60 G HA2 -0.480 3.425 3.960 -0.092 0.000 0.315 60 G HA3 -0.480 3.425 3.960 -0.092 0.000 0.315 60 G C 0.728 175.636 174.900 0.014 0.000 1.258 60 G CA 0.799 45.915 45.100 0.025 0.000 1.002 60 G HN 0.383 nan 8.290 nan 0.000 0.551 61 M N 1.195 120.796 119.600 0.001 0.000 2.143 61 M HA 0.058 4.483 4.480 -0.092 0.000 0.258 61 M C 2.672 178.974 176.300 0.004 0.000 1.071 61 M CA 3.109 58.408 55.300 -0.002 0.000 1.088 61 M CB -0.729 31.865 32.600 -0.010 0.000 1.360 61 M HN 1.354 nan 8.290 nan 0.000 0.404 62 A N -0.531 122.293 122.820 0.006 0.000 2.067 62 A HA -0.086 4.179 4.320 -0.092 0.000 0.219 62 A C 1.239 178.831 177.584 0.012 0.000 1.158 62 A CA 0.924 52.965 52.037 0.007 0.000 0.661 62 A CB -1.182 17.821 19.000 0.005 0.000 0.801 62 A HN 0.733 nan 8.150 nan 0.000 0.452 63 N N 0.510 119.220 118.700 0.017 0.000 2.399 63 N HA 0.061 4.745 4.740 -0.092 0.000 0.259 63 N C -0.019 175.507 175.510 0.027 0.000 1.160 63 N CA -0.260 52.804 53.050 0.023 0.000 0.946 63 N CB 0.451 38.955 38.487 0.029 0.000 1.156 63 N HN 0.148 nan 8.380 nan 0.000 0.489 64 D N 3.259 123.675 120.400 0.026 0.000 2.149 64 D HA -0.192 4.392 4.640 -0.092 0.000 0.198 64 D C 1.182 177.505 176.300 0.039 0.000 0.990 64 D CA 1.436 55.453 54.000 0.028 0.000 0.839 64 D CB 0.220 41.035 40.800 0.025 0.000 0.948 64 D HN 0.633 nan 8.370 nan 0.000 0.460 65 K N 0.035 120.462 120.400 0.046 0.000 2.057 65 K HA -0.099 4.166 4.320 -0.092 0.000 0.206 65 K C 2.120 178.765 176.600 0.076 0.000 1.050 65 K CA 0.323 56.647 56.287 0.062 0.000 0.935 65 K CB -0.188 32.352 32.500 0.068 0.000 0.715 65 K HN 0.039 nan 8.250 nan 0.000 0.439 66 L N 1.671 122.935 121.223 0.069 0.000 2.017 66 L HA -0.137 4.148 4.340 -0.092 0.000 0.208 66 L C 2.349 179.246 176.870 0.044 0.000 1.073 66 L CA 1.628 56.509 54.840 0.068 0.000 0.745 66 L CB -0.435 41.664 42.059 0.066 0.000 0.894 66 L HN 0.017 nan 8.230 nan 0.000 0.432 67 R N -0.755 119.767 120.500 0.035 0.000 2.105 67 R HA -0.135 4.150 4.340 -0.092 0.000 0.239 67 R C 2.171 178.496 176.300 0.041 0.000 1.135 67 R CA 1.382 57.498 56.100 0.027 0.000 0.967 67 R CB -0.740 29.574 30.300 0.023 0.000 0.861 67 R HN 0.577 nan 8.270 nan 0.000 0.442 68 G N -0.355 108.476 108.800 0.052 0.000 2.418 68 G HA2 -0.210 3.694 3.960 -0.092 0.000 0.217 68 G HA3 -0.210 3.694 3.960 -0.092 0.000 0.217 68 G C 1.352 176.299 174.900 0.078 0.000 1.158 68 G CA 0.871 46.008 45.100 0.062 0.000 0.771 68 G HN 0.229 nan 8.290 nan 0.000 0.545 69 V N 0.983 120.950 119.914 0.088 0.000 2.427 69 V HA -0.146 3.919 4.120 -0.092 0.000 0.248 69 V C 3.100 179.239 176.094 0.076 0.000 1.051 69 V CA 2.073 64.438 62.300 0.108 0.000 1.048 69 V CB -0.315 31.602 31.823 0.157 0.000 0.666 69 V HN 0.348 nan 8.190 nan 0.000 0.456 70 S N 0.103 115.825 115.700 0.037 0.000 2.356 70 S HA -0.113 4.302 4.470 -0.092 0.000 0.223 70 S C 1.893 176.509 174.600 0.027 0.000 1.032 70 S CA 1.651 59.849 58.200 -0.003 0.000 1.005 70 S CB -0.306 62.874 63.200 -0.034 0.000 0.867 70 S HN 0.505 nan 8.310 nan 0.000 0.449 71 I N 1.349 121.959 120.570 0.066 0.000 2.226 71 I HA -0.171 3.944 4.170 -0.092 0.000 0.245 71 I C 2.449 178.707 176.117 0.234 0.000 1.100 71 I CA 1.135 62.514 61.300 0.131 0.000 1.374 71 I CB -0.736 37.357 38.000 0.154 0.000 1.057 71 I HN 0.266 nan 8.210 nan 0.000 0.413 72 T N 1.335 116.001 114.554 0.187 0.000 2.788 72 T HA -0.170 4.124 4.350 -0.092 0.000 0.268 72 T C 1.955 176.742 174.700 0.144 0.000 1.044 72 T CA 1.136 63.358 62.100 0.204 0.000 1.139 72 T CB -0.333 68.618 68.868 0.139 0.000 0.867 72 T HN 0.326 nan 8.240 nan 0.000 0.454 73 L N 0.511 121.774 121.223 0.067 0.000 2.042 73 L HA -0.120 4.164 4.340 -0.092 0.000 0.210 73 L C 2.277 179.114 176.870 -0.056 0.000 1.076 73 L CA 1.423 56.248 54.840 -0.026 0.000 0.749 73 L CB -0.349 41.695 42.059 -0.025 0.000 0.893 73 L HN 0.172 nan 8.230 nan 0.000 0.432 74 M N -1.202 118.400 119.600 0.004 0.000 2.213 74 M HA -0.216 4.209 4.480 -0.092 0.000 0.263 74 M C 2.132 178.402 176.300 -0.050 0.000 1.062 74 M CA 1.652 56.963 55.300 0.019 0.000 1.105 74 M CB -1.242 31.333 32.600 -0.042 0.000 1.385 74 M HN 0.316 nan 8.290 nan 0.000 0.417 75 Y N 0.017 120.338 120.300 0.035 0.000 2.516 75 Y HA 0.051 4.545 4.550 -0.094 0.000 0.291 75 Y C 2.434 178.261 175.900 -0.123 0.000 1.131 75 Y CA 0.899 59.012 58.100 0.021 0.000 1.281 75 Y CB -0.658 37.832 38.460 0.049 0.000 1.013 75 Y HN 0.249 nan 8.280 nan 0.000 0.554 76 A N -0.071 122.633 122.820 -0.193 0.000 1.897 76 A HA -0.085 4.180 4.320 -0.092 0.000 0.215 76 A C 2.116 179.103 177.584 -0.995 0.000 1.181 76 A CA 1.157 52.800 52.037 -0.657 0.000 0.620 76 A CB -0.850 17.474 19.000 -1.127 0.000 0.821 76 A HN 0.430 nan 8.150 nan 0.000 0.443 77 L N -0.874 119.947 121.223 -0.670 0.000 2.093 77 L HA -0.213 4.072 4.340 -0.092 0.000 0.208 77 L C 2.829 179.241 176.870 -0.763 0.000 1.085 77 L CA 1.647 56.122 54.840 -0.608 0.000 0.755 77 L CB -0.520 41.311 42.059 -0.379 0.000 0.904 77 L HN 0.483 nan 8.230 nan 0.000 0.435 78 Q N 0.811 120.265 119.800 -0.576 0.000 2.061 78 Q HA -0.242 4.043 4.340 -0.092 0.000 0.204 78 Q C 2.011 177.877 176.000 -0.224 0.000 0.984 78 Q CA 1.926 57.520 55.803 -0.349 0.000 0.846 78 Q CB -0.298 28.481 28.738 0.069 0.000 0.902 78 Q HN 0.330 nan 8.270 nan 0.000 0.421 79 N N -0.586 118.012 118.700 -0.170 0.000 2.043 79 N HA -0.160 4.525 4.740 -0.092 0.000 0.193 79 N C 1.425 176.944 175.510 0.016 0.000 1.037 79 N CA 1.676 54.697 53.050 -0.049 0.000 0.851 79 N CB -0.401 38.081 38.487 -0.009 0.000 1.027 79 N HN 0.258 nan 8.380 nan 0.000 0.422 80 F N 1.503 121.396 119.950 -0.094 0.000 2.091 80 F HA -0.124 4.347 4.527 -0.094 0.000 0.299 80 F C 2.421 178.094 175.800 -0.212 0.000 1.103 80 F CA 0.395 58.312 58.000 -0.138 0.000 1.228 80 F CB -1.030 37.871 39.000 -0.165 0.000 0.984 80 F HN 0.049 nan 8.300 nan 0.000 0.477 81 I N 0.251 120.734 120.570 -0.145 0.000 2.208 81 I HA -0.274 3.841 4.170 -0.092 0.000 0.245 81 I C 1.958 178.006 176.117 -0.114 0.000 1.097 81 I CA 1.604 62.755 61.300 -0.248 0.000 1.363 81 I CB -1.254 36.427 38.000 -0.532 0.000 1.051 81 I HN 0.107 nan 8.210 nan 0.000 0.413 82 D N 0.430 120.787 120.400 -0.070 0.000 2.219 82 D HA -0.141 4.444 4.640 -0.092 0.000 0.205 82 D C 1.950 178.253 176.300 0.005 0.000 0.970 82 D CA 0.836 54.832 54.000 -0.006 0.000 0.851 82 D CB -0.058 40.757 40.800 0.025 0.000 0.943 82 D HN 0.369 nan 8.370 nan 0.000 0.488 83 Q N -0.176 119.631 119.800 0.011 0.000 2.319 83 Q HA 0.170 4.455 4.340 -0.092 0.000 0.202 83 Q C 2.209 178.196 176.000 -0.022 0.000 0.896 83 Q CA -0.146 55.663 55.803 0.011 0.000 0.942 83 Q CB 0.274 29.037 28.738 0.041 0.000 1.083 83 Q HN 0.374 nan 8.270 nan 0.000 0.510 84 L N 0.668 121.864 121.223 -0.044 0.000 2.081 84 L HA -0.207 4.078 4.340 -0.092 0.000 0.212 84 L C 1.226 178.065 176.870 -0.050 0.000 1.080 84 L CA 1.241 56.039 54.840 -0.069 0.000 0.754 84 L CB -0.200 41.804 42.059 -0.091 0.000 0.893 84 L HN 0.135 nan 8.230 nan 0.000 0.433 85 D N -0.544 119.838 120.400 -0.029 0.000 2.349 85 D HA -0.042 4.542 4.640 -0.092 0.000 0.224 85 D C 0.556 176.850 176.300 -0.010 0.000 1.029 85 D CA 0.549 54.539 54.000 -0.018 0.000 0.879 85 D CB -0.018 40.778 40.800 -0.007 0.000 0.906 85 D HN 0.177 nan 8.370 nan 0.000 0.528 86 N N 0.422 119.115 118.700 -0.012 0.000 2.664 86 N HA 0.134 4.818 4.740 -0.092 0.000 0.257 86 N C -2.197 173.306 175.510 -0.012 0.000 1.108 86 N CA -1.741 51.308 53.050 -0.001 0.000 0.822 86 N CB 2.020 40.511 38.487 0.007 0.000 1.199 86 N HN -0.287 nan 8.380 nan 0.000 0.529 87 P HA -0.135 nan 4.420 nan 0.000 0.217 87 P C 0.613 177.878 177.300 -0.058 0.000 1.151 87 P CA 1.213 64.295 63.100 -0.030 0.000 0.849 87 P CB 0.478 32.213 31.700 0.057 0.000 0.787 88 D N -0.897 119.535 120.400 0.053 0.000 2.144 88 D HA -0.137 4.448 4.640 -0.092 0.000 0.199 88 D C 1.423 177.718 176.300 -0.009 0.000 0.984 88 D CA 1.140 55.188 54.000 0.081 0.000 0.834 88 D CB -0.538 40.333 40.800 0.118 0.000 0.955 88 D HN 0.214 nan 8.370 nan 0.000 0.465 89 D N 0.343 120.736 120.400 -0.011 0.000 2.162 89 D HA -0.072 4.513 4.640 -0.092 0.000 0.203 89 D C 2.221 178.502 176.300 -0.032 0.000 0.967 89 D CA 0.100 54.094 54.000 -0.011 0.000 0.840 89 D CB -0.252 40.552 40.800 0.006 0.000 0.972 89 D HN 0.117 nan 8.370 nan 0.000 0.482 90 L N 0.846 122.030 121.223 -0.066 0.000 2.012 90 L HA -0.157 4.128 4.340 -0.092 0.000 0.210 90 L C 2.191 178.966 176.870 -0.158 0.000 1.073 90 L CA 1.360 56.145 54.840 -0.093 0.000 0.748 90 L CB -0.426 41.548 42.059 -0.141 0.000 0.891 90 L HN -0.145 nan 8.230 nan 0.000 0.431 91 V N -0.167 119.595 119.914 -0.252 0.000 2.295 91 V HA -0.368 3.697 4.120 -0.092 0.000 0.246 91 V C 2.884 178.872 176.094 -0.176 0.000 1.049 91 V CA 1.792 63.896 62.300 -0.327 0.000 1.024 91 V CB -1.171 30.258 31.823 -0.657 0.000 0.648 91 V HN 0.871 nan 8.190 nan 0.000 0.447 92 C N -1.002 118.235 119.300 -0.106 0.000 2.422 92 C HA -0.051 4.353 4.460 -0.092 0.000 0.279 92 C C 2.528 177.500 174.990 -0.030 0.000 1.305 92 C CA 0.537 59.525 59.018 -0.050 0.000 1.757 92 C CB -1.384 26.343 27.740 -0.023 0.000 1.962 92 C HN 0.321 nan 8.230 nan 0.000 0.499 93 V N 1.127 121.043 119.914 0.004 0.000 2.379 93 V HA -0.127 3.938 4.120 -0.092 0.000 0.245 93 V C 2.875 179.077 176.094 0.180 0.000 1.044 93 V CA 2.064 64.415 62.300 0.085 0.000 1.036 93 V CB -0.522 31.417 31.823 0.192 0.000 0.664 93 V HN 0.546 nan 8.190 nan 0.000 0.453 94 V N -0.037 119.921 119.914 0.074 0.000 2.295 94 V HA -0.258 3.807 4.120 -0.092 0.000 0.246 94 V C 2.409 178.514 176.094 0.020 0.000 1.049 94 V CA 2.088 64.386 62.300 -0.004 0.000 1.024 94 V CB -0.606 31.055 31.823 -0.270 0.000 0.648 94 V HN 0.623 nan 8.190 nan 0.000 0.447 95 E N -0.060 120.118 120.200 -0.038 0.000 2.153 95 E HA -0.285 4.009 4.350 -0.092 0.000 0.194 95 E C 2.190 178.788 176.600 -0.004 0.000 0.988 95 E CA 1.313 57.693 56.400 -0.033 0.000 0.811 95 E CB -0.137 29.536 29.700 -0.046 0.000 0.746 95 E HN 0.390 nan 8.360 nan 0.000 0.466 96 K N 0.868 121.254 120.400 -0.023 0.000 2.025 96 K HA -0.135 4.130 4.320 -0.092 0.000 0.207 96 K C 1.594 178.162 176.600 -0.054 0.000 1.049 96 K CA 1.276 57.509 56.287 -0.090 0.000 0.933 96 K CB -0.434 31.939 32.500 -0.211 0.000 0.714 96 K HN -0.003 nan 8.250 nan 0.000 0.438 97 F N 0.580 120.605 119.950 0.125 0.000 2.365 97 F HA 0.091 4.564 4.527 -0.091 0.000 0.300 97 F C 2.156 178.063 175.800 0.178 0.000 1.090 97 F CA 0.825 58.939 58.000 0.190 0.000 1.408 97 F CB -0.706 38.468 39.000 0.290 0.000 1.060 97 F HN 0.159 nan 8.300 nan 0.000 0.534 98 A N -0.463 122.482 122.820 0.209 0.000 1.929 98 A HA -0.063 4.202 4.320 -0.092 0.000 0.216 98 A C 2.385 180.037 177.584 0.114 0.000 1.176 98 A CA 1.416 53.492 52.037 0.066 0.000 0.628 98 A CB -1.103 17.858 19.000 -0.064 0.000 0.816 98 A HN 0.122 nan 8.150 nan 0.000 0.444 99 V N 1.446 121.412 119.914 0.086 0.000 2.282 99 V HA -0.335 3.730 4.120 -0.092 0.000 0.249 99 V C 2.280 178.421 176.094 0.078 0.000 1.057 99 V CA 2.283 64.617 62.300 0.056 0.000 1.032 99 V CB -0.950 30.887 31.823 0.023 0.000 0.645 99 V HN 0.584 nan 8.190 nan 0.000 0.447 100 N N -0.603 118.172 118.700 0.125 0.000 2.223 100 N HA -0.159 4.526 4.740 -0.092 0.000 0.185 100 N C 1.721 177.209 175.510 -0.036 0.000 1.016 100 N CA 1.524 54.610 53.050 0.061 0.000 0.863 100 N CB -0.307 38.237 38.487 0.096 0.000 0.983 100 N HN 0.637 nan 8.380 nan 0.000 0.429 101 H N 0.397 119.511 119.070 0.074 0.000 2.470 101 H HA 0.214 4.713 4.556 -0.095 0.000 0.289 101 H C 2.075 177.406 175.328 0.005 0.000 1.033 101 H CA 0.364 56.439 56.048 0.045 0.000 1.331 101 H CB 0.061 29.858 29.762 0.058 0.000 1.414 101 H HN 0.147 nan 8.280 nan 0.000 0.545 102 I N -0.128 120.502 120.570 0.100 0.000 2.252 102 I HA -0.244 3.871 4.170 -0.092 0.000 0.245 102 I C 1.893 178.029 176.117 0.031 0.000 1.102 102 I CA 1.338 62.667 61.300 0.048 0.000 1.385 102 I CB -0.212 37.805 38.000 0.029 0.000 1.064 102 I HN 0.243 nan 8.210 nan 0.000 0.414 103 T N 0.643 115.208 114.554 0.019 0.000 2.803 103 T HA -0.157 4.138 4.350 -0.092 0.000 0.269 103 T C 1.665 176.367 174.700 0.005 0.000 1.052 103 T CA 1.187 63.291 62.100 0.008 0.000 1.136 103 T CB -0.239 68.628 68.868 -0.002 0.000 0.864 103 T HN 0.353 nan 8.240 nan 0.000 0.467 104 R N 0.686 121.181 120.500 -0.009 0.000 2.356 104 R HA 0.227 4.511 4.340 -0.092 0.000 0.234 104 R C 0.222 176.555 176.300 0.054 0.000 0.929 104 R CA -0.046 56.053 56.100 -0.001 0.000 1.084 104 R CB 0.068 30.324 30.300 -0.073 0.000 1.105 104 R HN 0.289 nan 8.270 nan 0.000 0.515 105 K N 0.740 121.171 120.400 0.053 0.000 3.125 105 K HA -0.163 4.102 4.320 -0.092 0.000 0.268 105 K C -0.773 175.873 176.600 0.077 0.000 1.078 105 K CA 0.516 56.851 56.287 0.080 0.000 0.775 105 K CB -1.403 31.164 32.500 0.112 0.000 1.253 105 K HN 0.253 nan 8.250 nan 0.000 0.486 106 I N 1.763 122.342 120.570 0.015 0.000 2.297 106 I HA 0.043 4.158 4.170 -0.092 0.000 0.291 106 I C 1.027 177.165 176.117 0.036 0.000 1.033 106 I CA -0.358 60.916 61.300 -0.045 0.000 1.253 106 I CB 1.187 39.178 38.000 -0.016 0.000 1.396 106 I HN 0.232 nan 8.210 nan 0.000 0.476 107 S N 4.872 120.600 115.700 0.047 0.000 2.608 107 S HA 0.391 4.806 4.470 -0.092 0.000 0.261 107 S C 1.360 176.002 174.600 0.068 0.000 1.314 107 S CA -0.129 58.103 58.200 0.052 0.000 0.992 107 S CB 1.495 64.734 63.200 0.064 0.000 0.935 107 S HN 0.669 nan 8.310 nan 0.000 0.564 108 A N 1.188 124.033 122.820 0.042 0.000 1.933 108 A HA 0.184 4.449 4.320 -0.092 0.000 0.218 108 A C 2.383 180.034 177.584 0.112 0.000 1.175 108 A CA 1.681 53.750 52.037 0.053 0.000 0.628 108 A CB -1.677 17.328 19.000 0.009 0.000 0.814 108 A HN 1.310 nan 8.150 nan 0.000 0.444 109 A N -0.367 122.505 122.820 0.086 0.000 1.902 109 A HA -0.138 4.126 4.320 -0.092 0.000 0.217 109 A C 1.967 179.613 177.584 0.103 0.000 1.181 109 A CA 2.066 54.154 52.037 0.086 0.000 0.623 109 A CB -0.481 18.561 19.000 0.070 0.000 0.818 109 A HN 0.507 nan 8.150 nan 0.000 0.443 110 E N -0.879 119.386 120.200 0.110 0.000 2.077 110 E HA -0.168 4.126 4.350 -0.092 0.000 0.193 110 E C 1.619 178.283 176.600 0.105 0.000 0.989 110 E CA 1.295 57.756 56.400 0.101 0.000 0.800 110 E CB -0.439 29.295 29.700 0.058 0.000 0.746 110 E HN 0.544 nan 8.360 nan 0.000 0.452 111 F N 0.169 120.107 119.950 -0.020 0.000 2.161 111 F HA -0.053 4.420 4.527 -0.091 0.000 0.300 111 F C 2.047 177.842 175.800 -0.008 0.000 1.089 111 F CA 1.796 59.779 58.000 -0.028 0.000 1.282 111 F CB -0.533 38.434 39.000 -0.054 0.000 1.010 111 F HN 0.150 nan 8.300 nan 0.000 0.485 112 G N -0.356 108.533 108.800 0.148 0.000 2.535 112 G HA2 -0.231 3.673 3.960 -0.092 0.000 0.218 112 G HA3 -0.231 3.673 3.960 -0.092 0.000 0.218 112 G C 1.622 176.522 174.900 -0.000 0.000 1.122 112 G CA 0.409 45.552 45.100 0.072 0.000 0.769 112 G HN 0.330 nan 8.290 nan 0.000 0.549 113 K N -0.700 119.691 120.400 -0.016 0.000 2.362 113 K HA 0.048 4.313 4.320 -0.092 0.000 0.200 113 K C 2.100 178.659 176.600 -0.070 0.000 1.046 113 K CA 0.602 56.879 56.287 -0.017 0.000 0.952 113 K CB -0.080 32.432 32.500 0.021 0.000 0.753 113 K HN 0.272 nan 8.250 nan 0.000 0.466 114 M N 1.274 120.784 119.600 -0.150 0.000 2.557 114 M HA -0.051 4.374 4.480 -0.092 0.000 0.259 114 M C 0.898 177.123 176.300 -0.125 0.000 1.086 114 M CA 1.326 56.512 55.300 -0.191 0.000 1.096 114 M CB -0.373 32.024 32.600 -0.339 0.000 1.424 114 M HN 0.099 nan 8.290 nan 0.000 0.488 115 N N -0.695 117.963 118.700 -0.069 0.000 2.166 115 N HA -0.096 4.589 4.740 -0.092 0.000 0.186 115 N C 1.686 177.181 175.510 -0.025 0.000 1.019 115 N CA 1.076 54.115 53.050 -0.018 0.000 0.856 115 N CB -0.325 38.174 38.487 0.020 0.000 0.993 115 N HN 0.552 nan 8.380 nan 0.000 0.426 116 G N 1.606 110.387 108.800 -0.031 0.000 2.433 116 G HA2 -0.139 3.766 3.960 -0.092 0.000 0.216 116 G HA3 -0.139 3.766 3.960 -0.092 0.000 0.216 116 G C -0.823 174.044 174.900 -0.055 0.000 1.186 116 G CA 0.534 45.617 45.100 -0.029 0.000 0.779 116 G HN 0.263 nan 8.290 nan 0.000 0.543 117 P HA -0.066 nan 4.420 nan 0.000 0.215 117 P C 1.921 179.141 177.300 -0.133 0.000 1.153 117 P CA 0.804 63.834 63.100 -0.117 0.000 0.853 117 P CB -0.052 31.554 31.700 -0.157 0.000 0.788 118 I N -0.514 119.969 120.570 -0.145 0.000 2.179 118 I HA -0.272 3.843 4.170 -0.092 0.000 0.242 118 I C 2.478 178.502 176.117 -0.154 0.000 1.088 118 I CA 1.533 62.711 61.300 -0.203 0.000 1.357 118 I CB -0.498 37.380 38.000 -0.203 0.000 1.051 118 I HN -0.053 nan 8.210 nan 0.000 0.409 119 K N 1.476 121.833 120.400 -0.071 0.000 2.063 119 K HA -0.216 4.049 4.320 -0.092 0.000 0.208 119 K C 2.115 178.700 176.600 -0.025 0.000 1.048 119 K CA 1.559 57.834 56.287 -0.019 0.000 0.928 119 K CB 0.046 32.554 32.500 0.013 0.000 0.713 119 K HN 0.207 nan 8.250 nan 0.000 0.442 120 K N 0.036 120.409 120.400 -0.045 0.000 2.057 120 K HA -0.077 4.188 4.320 -0.092 0.000 0.206 120 K C 2.028 178.594 176.600 -0.056 0.000 1.050 120 K CA 1.283 57.545 56.287 -0.041 0.000 0.935 120 K CB 0.007 32.478 32.500 -0.048 0.000 0.715 120 K HN -0.017 nan 8.250 nan 0.000 0.439 121 V N 1.964 121.821 119.914 -0.094 0.000 2.343 121 V HA -0.237 3.827 4.120 -0.092 0.000 0.247 121 V C 2.233 178.275 176.094 -0.087 0.000 1.051 121 V CA 1.556 63.789 62.300 -0.111 0.000 1.036 121 V CB -0.387 31.334 31.823 -0.169 0.000 0.654 121 V HN 0.264 nan 8.190 nan 0.000 0.451 122 L N 0.081 121.246 121.223 -0.096 0.000 2.017 122 L HA -0.178 4.107 4.340 -0.092 0.000 0.208 122 L C 2.714 179.647 176.870 0.105 0.000 1.073 122 L CA 1.702 56.536 54.840 -0.011 0.000 0.745 122 L CB -0.770 41.275 42.059 -0.023 0.000 0.894 122 L HN 0.359 nan 8.230 nan 0.000 0.432 123 A N -0.111 122.742 122.820 0.055 0.000 1.972 123 A HA -0.222 4.043 4.320 -0.092 0.000 0.219 123 A C 2.481 180.071 177.584 0.009 0.000 1.169 123 A CA 1.879 53.943 52.037 0.044 0.000 0.635 123 A CB -0.705 18.311 19.000 0.027 0.000 0.810 123 A HN 0.543 nan 8.150 nan 0.000 0.446 124 S N -1.012 114.684 115.700 -0.006 0.000 2.474 124 S HA -0.050 4.365 4.470 -0.092 0.000 0.235 124 S C 1.325 175.909 174.600 -0.027 0.000 0.997 124 S CA 1.204 59.389 58.200 -0.025 0.000 0.949 124 S CB -0.070 63.108 63.200 -0.038 0.000 0.766 124 S HN 0.374 nan 8.310 nan 0.000 0.517 125 K N 1.368 121.772 120.400 0.007 0.000 2.399 125 K HA 0.269 4.534 4.320 -0.092 0.000 0.204 125 K C -0.096 176.406 176.600 -0.163 0.000 1.023 125 K CA -0.143 56.144 56.287 -0.000 0.000 1.127 125 K CB -0.247 32.350 32.500 0.162 0.000 0.856 125 K HN 0.374 nan 8.250 nan 0.000 0.514 126 N N 0.475 119.092 118.700 -0.139 0.000 2.780 126 N HA -0.185 4.500 4.740 -0.092 0.000 0.248 126 N C -1.144 174.147 175.510 -0.365 0.000 1.102 126 N CA 0.619 53.532 53.050 -0.229 0.000 0.697 126 N CB -1.659 36.666 38.487 -0.270 0.000 1.028 126 N HN 0.092 nan 8.380 nan 0.000 0.554 127 F N 0.954 120.854 119.950 -0.084 0.000 2.361 127 F HA 0.527 4.998 4.527 -0.092 0.000 0.364 127 F C 1.582 177.445 175.800 0.105 0.000 1.117 127 F CA -0.324 57.616 58.000 -0.099 0.000 1.071 127 F CB 1.215 40.036 39.000 -0.298 0.000 1.188 127 F HN 0.006 nan 8.300 nan 0.000 0.464 128 G N 1.985 111.000 108.800 0.358 0.000 2.516 128 G HA2 0.051 3.956 3.960 -0.092 0.000 0.276 128 G HA3 0.051 3.956 3.960 -0.092 0.000 0.276 128 G C 0.508 175.575 174.900 0.278 0.000 1.390 128 G CA -0.367 44.888 45.100 0.259 0.000 1.050 128 G HN 0.542 nan 8.290 nan 0.000 0.519 129 D N -0.639 119.860 120.400 0.165 0.000 2.170 129 D HA -0.192 4.393 4.640 -0.092 0.000 0.193 129 D C 2.156 178.523 176.300 0.111 0.000 1.004 129 D CA 1.607 55.680 54.000 0.122 0.000 0.860 129 D CB -0.017 40.828 40.800 0.074 0.000 0.931 129 D HN 0.532 nan 8.370 nan 0.000 0.448 130 K N -0.334 120.107 120.400 0.068 0.000 2.034 130 K HA -0.242 4.022 4.320 -0.092 0.000 0.214 130 K C 1.994 178.542 176.600 -0.087 0.000 1.051 130 K CA 1.402 57.647 56.287 -0.070 0.000 0.931 130 K CB -0.330 32.048 32.500 -0.202 0.000 0.715 130 K HN 0.246 nan 8.250 nan 0.000 0.446 131 Y N 0.205 120.609 120.300 0.173 0.000 2.263 131 Y HA -0.043 4.451 4.550 -0.093 0.000 0.292 131 Y C 2.461 178.536 175.900 0.291 0.000 1.130 131 Y CA 1.038 59.278 58.100 0.232 0.000 1.179 131 Y CB -0.423 38.203 38.460 0.276 0.000 0.998 131 Y HN 0.232 nan 8.280 nan 0.000 0.532 132 A N 0.564 123.594 122.820 0.350 0.000 1.902 132 A HA -0.199 4.065 4.320 -0.092 0.000 0.217 132 A C 2.040 179.757 177.584 0.223 0.000 1.181 132 A CA 1.864 54.058 52.037 0.262 0.000 0.623 132 A CB -0.632 18.465 19.000 0.163 0.000 0.818 132 A HN 0.435 nan 8.150 nan 0.000 0.443 133 N N 0.556 119.344 118.700 0.147 0.000 2.166 133 N HA -0.103 4.581 4.740 -0.092 0.000 0.186 133 N C 1.891 177.441 175.510 0.067 0.000 1.019 133 N CA 1.468 54.569 53.050 0.084 0.000 0.856 133 N CB -0.547 37.962 38.487 0.037 0.000 0.993 133 N HN 0.483 nan 8.380 nan 0.000 0.426 134 A N 0.342 123.200 122.820 0.062 0.000 1.877 134 A HA -0.118 4.147 4.320 -0.092 0.000 0.216 134 A C 2.039 179.578 177.584 -0.075 0.000 1.186 134 A CA 1.039 53.052 52.037 -0.039 0.000 0.620 134 A CB -1.077 17.876 19.000 -0.079 0.000 0.822 134 A HN 0.362 nan 8.150 nan 0.000 0.443 135 W N -0.293 121.023 121.300 0.027 0.000 2.402 135 W HA 0.028 4.633 4.660 -0.090 0.000 0.286 135 W C 2.702 179.226 176.519 0.009 0.000 1.221 135 W CA 1.306 58.663 57.345 0.021 0.000 1.257 135 W CB -0.128 29.352 29.460 0.034 0.000 1.120 135 W HN 0.394 nan 8.180 nan 0.000 0.551 136 A N 0.357 123.299 122.820 0.202 0.000 1.933 136 A HA -0.213 4.052 4.320 -0.092 0.000 0.218 136 A C 1.888 179.509 177.584 0.060 0.000 1.175 136 A CA 1.701 53.812 52.037 0.122 0.000 0.628 136 A CB -0.551 18.502 19.000 0.090 0.000 0.814 136 A HN 0.306 nan 8.150 nan 0.000 0.444 137 K N -1.017 119.391 120.400 0.013 0.000 2.148 137 K HA -0.050 4.214 4.320 -0.092 0.000 0.204 137 K C 1.843 178.398 176.600 -0.075 0.000 1.050 137 K CA 1.102 57.366 56.287 -0.038 0.000 0.942 137 K CB -0.258 32.203 32.500 -0.064 0.000 0.724 137 K HN 0.395 nan 8.250 nan 0.000 0.446 138 L N 0.873 122.036 121.223 -0.099 0.000 2.044 138 L HA -0.114 4.171 4.340 -0.092 0.000 0.205 138 L C 1.964 178.794 176.870 -0.068 0.000 1.075 138 L CA 1.459 56.207 54.840 -0.153 0.000 0.747 138 L CB -0.350 41.558 42.059 -0.251 0.000 0.903 138 L HN -0.136 nan 8.230 nan 0.000 0.435 139 V N 0.299 120.252 119.914 0.065 0.000 2.469 139 V HA -0.280 3.785 4.120 -0.092 0.000 0.251 139 V C 2.774 178.921 176.094 0.087 0.000 1.064 139 V CA 1.502 63.895 62.300 0.156 0.000 1.066 139 V CB -1.394 30.546 31.823 0.194 0.000 0.667 139 V HN 0.597 nan 8.190 nan 0.000 0.461 140 A N -0.412 122.423 122.820 0.026 0.000 2.067 140 A HA -0.109 4.155 4.320 -0.092 0.000 0.219 140 A C 2.335 179.878 177.584 -0.069 0.000 1.158 140 A CA 1.693 53.726 52.037 -0.007 0.000 0.661 140 A CB -0.442 18.551 19.000 -0.011 0.000 0.801 140 A HN 0.372 nan 8.150 nan 0.000 0.452 141 V N -0.567 119.276 119.914 -0.117 0.000 2.379 141 V HA -0.183 3.882 4.120 -0.092 0.000 0.245 141 V C 2.524 178.488 176.094 -0.216 0.000 1.044 141 V CA 1.871 64.064 62.300 -0.178 0.000 1.036 141 V CB -0.583 31.093 31.823 -0.245 0.000 0.664 141 V HN 0.380 nan 8.190 nan 0.000 0.453 142 V N -0.409 119.358 119.914 -0.245 0.000 2.427 142 V HA -0.277 3.787 4.120 -0.092 0.000 0.248 142 V C 2.412 178.289 176.094 -0.360 0.000 1.051 142 V CA 1.766 63.864 62.300 -0.337 0.000 1.048 142 V CB -0.772 30.824 31.823 -0.378 0.000 0.666 142 V HN 0.557 nan 8.190 nan 0.000 0.456 143 Q N 0.061 119.719 119.800 -0.238 0.000 2.170 143 Q HA -0.165 4.120 4.340 -0.092 0.000 0.203 143 Q C 2.376 178.296 176.000 -0.133 0.000 0.976 143 Q CA 1.637 57.339 55.803 -0.170 0.000 0.858 143 Q CB -0.404 28.321 28.738 -0.022 0.000 0.907 143 Q HN 0.682 nan 8.270 nan 0.000 0.433 144 A N 0.682 123.430 122.820 -0.120 0.000 2.070 144 A HA -0.042 4.223 4.320 -0.092 0.000 0.220 144 A C 2.060 179.585 177.584 -0.098 0.000 1.159 144 A CA 1.451 53.433 52.037 -0.091 0.000 0.656 144 A CB -0.333 18.615 19.000 -0.086 0.000 0.800 144 A HN 0.368 nan 8.150 nan 0.000 0.453 145 A N -1.193 121.544 122.820 -0.139 0.000 2.238 145 A HA 0.523 4.788 4.320 -0.092 0.000 0.210 145 A C 0.941 178.455 177.584 -0.116 0.000 1.179 145 A CA -0.151 51.812 52.037 -0.122 0.000 0.827 145 A CB -0.119 18.796 19.000 -0.142 0.000 0.856 145 A HN 0.409 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.138 121.223 -0.142 0.000 2.949 146 L HA 0.000 4.285 4.340 -0.092 0.000 0.249 146 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 146 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502