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 3js9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERTYIMVKP DGVQRGLIGE ILKRFEMKGL KLIAAKFEHP TMDVVAQHYC DATA SEQUENCE EHKDKPFFKD LCDFISHGPV FCMIWEGPEA IKIGRNLVGL TSPVESAAGT DATA SEQUENCE IRGDFGVVKN FNIVHASSSA EDAARECALW FTPEQLVTWE RSVGGWIY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 E N 2.547 122.732 120.200 -0.024 0.000 2.410 2 E HA 0.775 5.123 4.350 -0.004 0.000 0.269 2 E C -1.180 175.449 176.600 0.049 0.000 0.937 2 E CA -1.184 55.228 56.400 0.019 0.000 0.793 2 E CB 2.576 32.293 29.700 0.027 0.000 1.314 2 E HN 0.622 nan 8.360 nan 0.000 0.447 3 R N 0.224 120.770 120.500 0.077 0.000 2.621 3 R HA 0.521 4.859 4.340 -0.004 0.000 0.292 3 R C -1.070 175.318 176.300 0.146 0.000 0.969 3 R CA -0.582 55.584 56.100 0.111 0.000 0.887 3 R CB 2.367 32.720 30.300 0.089 0.000 1.180 3 R HN 0.350 nan 8.270 nan 0.000 0.450 4 T N 1.045 115.712 114.554 0.190 0.000 2.893 4 T HA 0.337 4.685 4.350 -0.004 0.000 0.291 4 T C -1.648 173.208 174.700 0.261 0.000 1.028 4 T CA -0.515 61.714 62.100 0.214 0.000 0.995 4 T CB 0.852 69.831 68.868 0.185 0.000 1.051 4 T HN 0.428 nan 8.240 nan 0.000 0.470 5 Y N 5.721 126.122 120.300 0.169 0.000 2.326 5 Y HA 0.637 5.185 4.550 -0.003 0.000 0.337 5 Y C -0.874 175.119 175.900 0.154 0.000 1.023 5 Y CA -1.329 56.876 58.100 0.174 0.000 1.143 5 Y CB 0.432 39.020 38.460 0.214 0.000 1.183 5 Y HN 0.415 nan 8.280 nan 0.000 0.485 6 I N 8.323 128.551 120.570 -0.570 0.000 2.465 6 I HA 0.407 4.575 4.170 -0.004 0.000 0.291 6 I C -0.750 174.960 176.117 -0.679 0.000 1.014 6 I CA -0.850 60.157 61.300 -0.488 0.000 1.093 6 I CB 1.672 39.381 38.000 -0.484 0.000 1.267 6 I HN 0.769 nan 8.210 nan 0.000 0.431 7 M N 6.586 125.926 119.600 -0.433 0.000 2.165 7 M HA 0.430 4.908 4.480 -0.004 0.000 0.283 7 M C -1.542 174.716 176.300 -0.069 0.000 0.978 7 M CA -0.607 54.474 55.300 -0.366 0.000 0.948 7 M CB 1.796 34.052 32.600 -0.574 0.000 1.599 7 M HN 0.254 nan 8.290 nan 0.000 0.450 8 V N 5.792 125.732 119.914 0.043 0.000 2.479 8 V HA 0.197 4.315 4.120 -0.004 0.000 0.281 8 V C 0.320 176.464 176.094 0.082 0.000 1.031 8 V CA 0.003 62.364 62.300 0.102 0.000 1.038 8 V CB 0.449 32.363 31.823 0.152 0.000 0.981 8 V HN 0.830 nan 8.190 nan 0.000 0.478 9 K N 5.664 126.125 120.400 0.102 0.000 2.148 9 K HA 0.346 4.663 4.320 -0.004 0.000 0.239 9 K C -1.649 174.996 176.600 0.075 0.000 1.018 9 K CA -1.608 54.737 56.287 0.097 0.000 0.923 9 K CB 0.417 33.049 32.500 0.220 0.000 1.117 9 K HN 0.220 nan 8.250 nan 0.000 0.477 10 P HA -0.227 nan 4.420 nan 0.000 0.216 10 P C 0.483 177.827 177.300 0.073 0.000 1.150 10 P CA 1.452 64.504 63.100 -0.080 0.000 0.843 10 P CB 0.058 31.523 31.700 -0.391 0.000 0.787 11 D N -1.064 119.481 120.400 0.242 0.000 2.117 11 D HA -0.104 4.533 4.640 -0.004 0.000 0.198 11 D C 2.237 178.612 176.300 0.124 0.000 0.982 11 D CA 1.626 55.773 54.000 0.245 0.000 0.828 11 D CB -1.559 39.502 40.800 0.436 0.000 0.967 11 D HN 0.125 nan 8.370 nan 0.000 0.464 12 G N 1.083 109.958 108.800 0.125 0.000 2.476 12 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.218 12 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.218 12 G C 1.912 176.817 174.900 0.008 0.000 1.164 12 G CA 1.529 46.658 45.100 0.049 0.000 0.768 12 G HN 0.319 nan 8.290 nan 0.000 0.560 13 V N 0.353 120.294 119.914 0.046 0.000 2.379 13 V HA -0.148 3.970 4.120 -0.004 0.000 0.245 13 V C 2.928 179.032 176.094 0.016 0.000 1.044 13 V CA 1.760 64.087 62.300 0.045 0.000 1.036 13 V CB -0.378 31.534 31.823 0.148 0.000 0.664 13 V HN 0.328 nan 8.190 nan 0.000 0.453 14 Q N 0.106 119.922 119.800 0.026 0.000 2.226 14 Q HA -0.139 4.198 4.340 -0.004 0.000 0.204 14 Q C 2.166 178.156 176.000 -0.018 0.000 0.975 14 Q CA 1.217 57.026 55.803 0.011 0.000 0.866 14 Q CB -0.239 28.511 28.738 0.021 0.000 0.915 14 Q HN 0.586 nan 8.270 nan 0.000 0.440 15 R N -0.521 119.960 120.500 -0.032 0.000 2.310 15 R HA 0.112 4.450 4.340 -0.004 0.000 0.202 15 R C 0.737 176.980 176.300 -0.096 0.000 0.933 15 R CA 0.456 56.520 56.100 -0.060 0.000 1.054 15 R CB 0.286 30.550 30.300 -0.061 0.000 0.985 15 R HN 0.301 nan 8.270 nan 0.000 0.489 16 G N 1.368 110.111 108.800 -0.096 0.000 2.246 16 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.273 16 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.273 16 G C 0.293 175.084 174.900 -0.182 0.000 1.055 16 G CA -0.059 44.965 45.100 -0.126 0.000 0.851 16 G HN 0.317 nan 8.290 nan 0.000 0.500 17 L N -0.746 120.356 121.223 -0.201 0.000 2.728 17 L HA 0.389 4.727 4.340 -0.004 0.000 0.238 17 L C 2.535 179.279 176.870 -0.211 0.000 1.143 17 L CA -0.353 54.325 54.840 -0.270 0.000 0.937 17 L CB -0.001 41.839 42.059 -0.365 0.000 1.225 17 L HN 0.365 nan 8.230 nan 0.000 0.507 18 I N 0.362 120.798 120.570 -0.222 0.000 2.127 18 I HA -0.221 3.947 4.170 -0.004 0.000 0.241 18 I C 2.595 178.537 176.117 -0.291 0.000 1.075 18 I CA 1.804 62.917 61.300 -0.312 0.000 1.334 18 I CB -0.624 37.060 38.000 -0.528 0.000 1.040 18 I HN 0.351 nan 8.210 nan 0.000 0.405 19 G N 0.193 108.843 108.800 -0.249 0.000 2.421 19 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.216 19 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.216 19 G C 1.508 176.358 174.900 -0.083 0.000 1.171 19 G CA 1.009 46.010 45.100 -0.166 0.000 0.775 19 G HN 0.346 nan 8.290 nan 0.000 0.543 20 E N 0.672 120.816 120.200 -0.095 0.000 2.085 20 E HA -0.121 4.227 4.350 -0.004 0.000 0.194 20 E C 2.369 178.981 176.600 0.020 0.000 0.994 20 E CA 1.088 57.463 56.400 -0.042 0.000 0.801 20 E CB -0.381 29.244 29.700 -0.124 0.000 0.743 20 E HN 0.529 nan 8.360 nan 0.000 0.453 21 I N -0.036 120.541 120.570 0.011 0.000 2.233 21 I HA -0.191 3.977 4.170 -0.004 0.000 0.243 21 I C 2.521 178.756 176.117 0.197 0.000 1.093 21 I CA 0.693 62.064 61.300 0.118 0.000 1.380 21 I CB -0.245 37.818 38.000 0.105 0.000 1.067 21 I HN 0.184 nan 8.210 nan 0.000 0.413 22 L N 1.065 122.377 121.223 0.148 0.000 1.990 22 L HA -0.313 4.025 4.340 -0.004 0.000 0.213 22 L C 2.677 179.691 176.870 0.239 0.000 1.072 22 L CA 1.845 56.852 54.840 0.278 0.000 0.755 22 L CB -0.335 41.842 42.059 0.198 0.000 0.889 22 L HN 0.196 nan 8.230 nan 0.000 0.432 23 K N -0.381 120.098 120.400 0.131 0.000 2.103 23 K HA -0.235 4.082 4.320 -0.004 0.000 0.207 23 K C 2.192 178.817 176.600 0.042 0.000 1.048 23 K CA 1.515 57.859 56.287 0.094 0.000 0.930 23 K CB -0.048 32.484 32.500 0.054 0.000 0.716 23 K HN 0.287 nan 8.250 nan 0.000 0.444 24 R N -0.726 119.785 120.500 0.019 0.000 2.092 24 R HA -0.081 4.256 4.340 -0.004 0.000 0.231 24 R C 2.202 178.345 176.300 -0.262 0.000 1.119 24 R CA 1.654 57.697 56.100 -0.096 0.000 0.970 24 R CB -0.287 29.953 30.300 -0.100 0.000 0.864 24 R HN 0.179 nan 8.270 nan 0.000 0.440 25 F N 0.799 120.539 119.950 -0.351 0.000 2.146 25 F HA -0.149 4.376 4.527 -0.003 0.000 0.298 25 F C 2.475 177.857 175.800 -0.697 0.000 1.096 25 F CA 1.349 58.883 58.000 -0.777 0.000 1.275 25 F CB -0.123 37.937 39.000 -1.567 0.000 1.008 25 F HN 0.084 nan 8.300 nan 0.000 0.480 26 E N 0.066 120.169 120.200 -0.163 0.000 2.051 26 E HA -0.249 4.099 4.350 -0.004 0.000 0.192 26 E C 2.288 178.942 176.600 0.090 0.000 0.991 26 E CA 1.237 57.738 56.400 0.168 0.000 0.799 26 E CB -0.144 29.754 29.700 0.329 0.000 0.748 26 E HN 0.325 nan 8.360 nan 0.000 0.449 27 M N 0.366 119.976 119.600 0.017 0.000 2.082 27 M HA -0.241 4.237 4.480 -0.004 0.000 0.258 27 M C 2.283 178.571 176.300 -0.019 0.000 1.069 27 M CA 1.627 56.926 55.300 -0.001 0.000 1.102 27 M CB -0.087 32.490 32.600 -0.039 0.000 1.336 27 M HN -0.112 nan 8.290 nan 0.000 0.404 28 K N -0.291 120.056 120.400 -0.089 0.000 2.147 28 K HA -0.077 4.240 4.320 -0.004 0.000 0.205 28 K C 1.096 177.700 176.600 0.007 0.000 1.049 28 K CA 1.752 57.981 56.287 -0.096 0.000 0.936 28 K CB -0.257 32.102 32.500 -0.236 0.000 0.722 28 K HN 0.490 nan 8.250 nan 0.000 0.446 29 G N -0.902 107.939 108.800 0.068 0.000 2.184 29 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.206 29 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.206 29 G C -0.131 174.945 174.900 0.292 0.000 0.995 29 G CA 0.094 45.293 45.100 0.166 0.000 0.651 29 G HN 0.179 nan 8.290 nan 0.000 0.511 30 L N 0.576 121.972 121.223 0.288 0.000 2.483 30 L HA 0.334 4.672 4.340 -0.004 0.000 0.275 30 L C 0.992 178.255 176.870 0.655 0.000 1.220 30 L CA 0.068 55.181 54.840 0.456 0.000 0.833 30 L CB 0.654 42.974 42.059 0.436 0.000 1.102 30 L HN 0.236 nan 8.230 nan 0.000 0.490 31 K N 2.484 123.218 120.400 0.557 0.000 2.227 31 K HA 0.325 4.643 4.320 -0.004 0.000 0.280 31 K C -0.726 176.059 176.600 0.308 0.000 1.041 31 K CA -0.794 55.724 56.287 0.385 0.000 0.905 31 K CB 1.160 33.724 32.500 0.107 0.000 1.068 31 K HN 0.323 nan 8.250 nan 0.000 0.470 32 L N 6.197 127.498 121.223 0.129 0.000 2.410 32 L HA 0.094 4.432 4.340 -0.004 0.000 0.273 32 L C 0.369 177.203 176.870 -0.060 0.000 1.152 32 L CA 0.342 54.880 54.840 -0.504 0.000 0.855 32 L CB 0.585 42.264 42.059 -0.634 0.000 1.129 32 L HN 0.816 nan 8.230 nan 0.000 0.463 33 I N 3.978 124.395 120.570 -0.255 0.000 3.445 33 I HA 0.388 4.556 4.170 -0.004 0.000 0.288 33 I C 0.640 176.588 176.117 -0.283 0.000 1.198 33 I CA 0.638 61.856 61.300 -0.135 0.000 1.417 33 I CB -0.752 37.169 38.000 -0.131 0.000 1.205 33 I HN 0.681 nan 8.210 nan 0.000 0.448 34 A N 0.531 123.055 122.820 -0.494 0.000 2.594 34 A HA 0.848 5.166 4.320 -0.004 0.000 0.296 34 A C -1.407 175.832 177.584 -0.575 0.000 1.061 34 A CA 0.020 51.655 52.037 -0.669 0.000 0.689 34 A CB 1.559 19.766 19.000 -1.322 0.000 1.280 34 A HN 0.194 nan 8.150 nan 0.000 0.406 35 A N 1.488 124.168 122.820 -0.234 0.000 2.589 35 A HA 0.895 5.212 4.320 -0.004 0.000 0.296 35 A C -1.048 176.558 177.584 0.036 0.000 1.062 35 A CA -0.145 51.852 52.037 -0.067 0.000 0.686 35 A CB 1.374 20.309 19.000 -0.108 0.000 1.282 35 A HN 1.803 nan 8.150 nan 0.000 0.404 36 K N 0.682 120.954 120.400 -0.212 0.000 2.589 36 K HA 0.574 4.892 4.320 -0.004 0.000 0.265 36 K C -1.752 174.691 176.600 -0.263 0.000 0.935 36 K CA -0.724 55.471 56.287 -0.152 0.000 0.850 36 K CB 1.195 33.694 32.500 -0.002 0.000 1.372 36 K HN 0.520 nan 8.250 nan 0.000 0.420 37 F N 2.896 122.773 119.950 -0.123 0.000 2.412 37 F HA 0.354 4.879 4.527 -0.003 0.000 0.348 37 F C -0.116 175.682 175.800 -0.002 0.000 1.102 37 F CA 0.055 58.086 58.000 0.051 0.000 1.196 37 F CB 0.832 39.951 39.000 0.198 0.000 1.144 37 F HN 0.754 nan 8.300 nan 0.000 0.541 38 E N 3.123 123.116 120.200 -0.344 0.000 2.423 38 E HA 0.221 4.569 4.350 -0.004 0.000 0.280 38 E C -2.018 174.390 176.600 -0.319 0.000 1.030 38 E CA -0.983 55.241 56.400 -0.294 0.000 0.812 38 E CB 1.219 30.844 29.700 -0.125 0.000 1.313 38 E HN 0.757 nan 8.360 nan 0.000 0.456 39 H N 1.942 120.839 119.070 -0.287 0.000 2.741 39 H HA 0.377 4.931 4.556 -0.003 0.000 0.282 39 H C -2.154 173.101 175.328 -0.122 0.000 1.122 39 H CA -2.033 53.885 56.048 -0.217 0.000 1.293 39 H CB 0.857 30.496 29.762 -0.204 0.000 1.415 39 H HN 0.288 nan 8.280 nan 0.000 0.472 40 P HA 0.042 nan 4.420 nan 0.000 0.272 40 P C -0.372 176.994 177.300 0.112 0.000 1.230 40 P CA -0.459 62.699 63.100 0.098 0.000 0.788 40 P CB 0.820 32.622 31.700 0.169 0.000 0.949 41 T N -1.667 112.882 114.554 -0.008 0.000 2.922 41 T HA 0.258 4.606 4.350 -0.004 0.000 0.285 41 T C 1.121 175.803 174.700 -0.030 0.000 1.005 41 T CA -0.643 61.446 62.100 -0.019 0.000 1.061 41 T CB 0.582 69.405 68.868 -0.074 0.000 1.007 41 T HN 0.215 nan 8.240 nan 0.000 0.502 42 M N 1.368 120.966 119.600 -0.003 0.000 2.144 42 M HA -0.120 4.357 4.480 -0.004 0.000 0.260 42 M C 1.555 177.838 176.300 -0.029 0.000 1.067 42 M CA 1.805 57.103 55.300 -0.004 0.000 1.095 42 M CB -0.941 31.662 32.600 0.006 0.000 1.365 42 M HN 0.745 nan 8.290 nan 0.000 0.406 43 D N -0.930 119.438 120.400 -0.053 0.000 2.144 43 D HA -0.142 4.496 4.640 -0.004 0.000 0.199 43 D C 2.028 178.256 176.300 -0.121 0.000 0.984 43 D CA 1.675 55.637 54.000 -0.064 0.000 0.834 43 D CB -0.238 40.519 40.800 -0.072 0.000 0.955 43 D HN 0.327 nan 8.370 nan 0.000 0.465 44 V N 1.333 121.114 119.914 -0.221 0.000 2.307 44 V HA -0.189 3.929 4.120 -0.004 0.000 0.245 44 V C 2.746 178.612 176.094 -0.380 0.000 1.045 44 V CA 0.956 62.993 62.300 -0.438 0.000 1.024 44 V CB -0.363 31.046 31.823 -0.690 0.000 0.651 44 V HN 0.037 nan 8.190 nan 0.000 0.449 45 V N 0.502 120.308 119.914 -0.180 0.000 2.343 45 V HA -0.263 3.855 4.120 -0.004 0.000 0.247 45 V C 2.715 178.924 176.094 0.191 0.000 1.051 45 V CA 2.031 64.378 62.300 0.078 0.000 1.036 45 V CB -1.225 30.704 31.823 0.176 0.000 0.654 45 V HN 0.556 nan 8.190 nan 0.000 0.451 46 A N -1.017 121.869 122.820 0.110 0.000 1.933 46 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 46 A C 2.192 179.926 177.584 0.250 0.000 1.175 46 A CA 1.515 53.691 52.037 0.231 0.000 0.628 46 A CB -0.425 18.691 19.000 0.193 0.000 0.814 46 A HN 0.491 nan 8.150 nan 0.000 0.444 47 Q N -1.022 118.823 119.800 0.075 0.000 2.172 47 Q HA -0.148 4.190 4.340 -0.004 0.000 0.200 47 Q C 1.860 177.873 176.000 0.021 0.000 0.964 47 Q CA 1.873 57.684 55.803 0.015 0.000 0.855 47 Q CB -0.610 28.073 28.738 -0.092 0.000 0.918 47 Q HN 0.944 nan 8.270 nan 0.000 0.444 48 H N -0.843 118.171 119.070 -0.094 0.000 2.353 48 H HA -0.118 4.435 4.556 -0.004 0.000 0.300 48 H C 0.397 175.648 175.328 -0.129 0.000 1.090 48 H CA 1.529 57.499 56.048 -0.130 0.000 1.327 48 H CB -0.063 29.645 29.762 -0.090 0.000 1.383 48 H HN 0.216 nan 8.280 nan 0.000 0.508 49 Y N 0.238 120.642 120.300 0.172 0.000 2.683 49 Y HA 0.103 4.651 4.550 -0.004 0.000 0.297 49 Y C 2.190 178.202 175.900 0.187 0.000 1.147 49 Y CA -0.242 57.983 58.100 0.209 0.000 1.274 49 Y CB -0.161 38.583 38.460 0.473 0.000 1.143 49 Y HN 0.495 nan 8.280 nan 0.000 0.527 50 C N -1.167 118.217 119.300 0.140 0.000 2.403 50 C HA -0.198 4.260 4.460 -0.004 0.000 0.279 50 C C 2.423 177.347 174.990 -0.109 0.000 1.269 50 C CA 1.529 60.559 59.018 0.021 0.000 1.774 50 C CB -1.312 26.419 27.740 -0.015 0.000 1.993 50 C HN 0.639 nan 8.230 nan 0.000 0.496 51 E N -0.113 119.978 120.200 -0.182 0.000 2.409 51 E HA -0.136 4.212 4.350 -0.004 0.000 0.198 51 E C 1.211 177.653 176.600 -0.262 0.000 1.024 51 E CA 1.398 57.645 56.400 -0.255 0.000 0.861 51 E CB -1.317 28.204 29.700 -0.299 0.000 0.788 51 E HN 1.032 nan 8.360 nan 0.000 0.521 52 H N -1.688 117.384 119.070 0.003 0.000 2.581 52 H HA 0.327 4.881 4.556 -0.004 0.000 0.275 52 H C 1.653 176.646 175.328 -0.558 0.000 1.126 52 H CA -0.235 55.747 56.048 -0.109 0.000 1.097 52 H CB 0.814 30.659 29.762 0.138 0.000 1.626 52 H HN 0.211 nan 8.280 nan 0.000 0.565 53 K N 1.383 121.402 120.400 -0.635 0.000 2.056 53 K HA -0.234 4.084 4.320 -0.004 0.000 0.225 53 K C -0.025 176.003 176.600 -0.954 0.000 1.053 53 K CA 2.389 58.055 56.287 -1.034 0.000 0.966 53 K CB -0.062 32.161 32.500 -0.462 0.000 0.735 53 K HN 0.520 nan 8.250 nan 0.000 0.455 54 D N -0.140 119.975 120.400 -0.475 0.000 2.863 54 D HA 0.220 4.858 4.640 -0.004 0.000 0.323 54 D C -0.902 175.260 176.300 -0.230 0.000 1.286 54 D CA -0.425 53.396 54.000 -0.298 0.000 0.921 54 D CB 0.766 41.456 40.800 -0.183 0.000 1.024 54 D HN 0.011 nan 8.370 nan 0.000 0.505 55 K N 0.532 120.749 120.400 -0.305 0.000 2.350 55 K HA 0.376 4.694 4.320 -0.004 0.000 0.241 55 K C -1.651 174.785 176.600 -0.274 0.000 0.994 55 K CA -2.172 53.925 56.287 -0.317 0.000 0.839 55 K CB 1.834 34.011 32.500 -0.540 0.000 1.244 55 K HN -0.157 nan 8.250 nan 0.000 0.443 56 P HA -0.154 nan 4.420 nan 0.000 0.218 56 P C 1.033 178.336 177.300 0.004 0.000 1.148 56 P CA 1.445 64.526 63.100 -0.032 0.000 0.822 56 P CB -0.033 31.695 31.700 0.046 0.000 0.784 57 F N -3.116 116.853 119.950 0.032 0.000 2.615 57 F HA 0.150 4.675 4.527 -0.003 0.000 0.297 57 F C 2.061 177.882 175.800 0.035 0.000 1.124 57 F CA -0.402 57.596 58.000 -0.003 0.000 1.451 57 F CB -1.558 37.401 39.000 -0.070 0.000 1.103 57 F HN -0.269 nan 8.300 nan 0.000 0.569 58 F N 2.897 122.626 119.950 -0.368 0.000 2.063 58 F HA -0.227 4.298 4.527 -0.004 0.000 0.298 58 F C 2.528 178.300 175.800 -0.047 0.000 1.109 58 F CA 2.901 60.773 58.000 -0.212 0.000 1.212 58 F CB -1.030 37.836 39.000 -0.223 0.000 0.973 58 F HN 0.073 nan 8.300 nan 0.000 0.480 59 K N 0.130 120.497 120.400 -0.055 0.000 1.991 59 K HA -0.226 4.091 4.320 -0.004 0.000 0.212 59 K C 1.789 178.335 176.600 -0.090 0.000 1.049 59 K CA 2.189 58.410 56.287 -0.109 0.000 0.932 59 K CB -1.707 30.789 32.500 -0.006 0.000 0.717 59 K HN 0.502 nan 8.250 nan 0.000 0.441 60 D N 0.038 120.427 120.400 -0.019 0.000 2.123 60 D HA -0.125 4.513 4.640 -0.004 0.000 0.196 60 D C 1.860 178.168 176.300 0.014 0.000 0.992 60 D CA 1.378 55.382 54.000 0.007 0.000 0.833 60 D CB -0.098 40.711 40.800 0.014 0.000 0.954 60 D HN 0.279 nan 8.370 nan 0.000 0.455 61 L N 0.280 121.488 121.223 -0.026 0.000 2.005 61 L HA -0.113 4.225 4.340 -0.004 0.000 0.207 61 L C 1.869 178.711 176.870 -0.047 0.000 1.072 61 L CA 1.602 56.406 54.840 -0.061 0.000 0.744 61 L CB -0.669 41.317 42.059 -0.122 0.000 0.895 61 L HN 0.155 nan 8.230 nan 0.000 0.433 62 C N 0.127 119.315 119.300 -0.187 0.000 2.413 62 C HA -0.153 4.305 4.460 -0.004 0.000 0.276 62 C C 2.350 177.352 174.990 0.019 0.000 1.248 62 C CA 0.908 59.861 59.018 -0.107 0.000 1.742 62 C CB -1.168 26.357 27.740 -0.358 0.000 2.017 62 C HN 0.598 nan 8.230 nan 0.000 0.481 63 D N -0.142 120.268 120.400 0.018 0.000 2.144 63 D HA -0.104 4.534 4.640 -0.004 0.000 0.199 63 D C 1.729 178.117 176.300 0.146 0.000 0.984 63 D CA 0.971 55.012 54.000 0.068 0.000 0.834 63 D CB -0.473 40.357 40.800 0.050 0.000 0.955 63 D HN 0.525 nan 8.370 nan 0.000 0.465 64 F N 1.009 120.979 119.950 0.033 0.000 2.146 64 F HA -0.039 4.486 4.527 -0.004 0.000 0.298 64 F C 2.044 177.914 175.800 0.116 0.000 1.096 64 F CA 1.019 59.064 58.000 0.075 0.000 1.275 64 F CB -0.183 38.842 39.000 0.041 0.000 1.008 64 F HN -0.146 nan 8.300 nan 0.000 0.480 65 I N -0.144 120.460 120.570 0.057 0.000 2.333 65 I HA -0.212 3.955 4.170 -0.004 0.000 0.246 65 I C 2.620 178.721 176.117 -0.026 0.000 1.106 65 I CA 1.201 62.496 61.300 -0.007 0.000 1.411 65 I CB -0.554 37.609 38.000 0.272 0.000 1.082 65 I HN 0.262 nan 8.210 nan 0.000 0.420 66 S N -0.294 115.431 115.700 0.042 0.000 2.402 66 S HA -0.282 4.186 4.470 -0.004 0.000 0.229 66 S C 2.040 176.592 174.600 -0.080 0.000 1.021 66 S CA 1.277 59.490 58.200 0.022 0.000 0.974 66 S CB -0.671 62.572 63.200 0.071 0.000 0.800 66 S HN 0.526 nan 8.310 nan 0.000 0.484 67 H N 2.262 121.238 119.070 -0.158 0.000 2.421 67 H HA 0.250 4.804 4.556 -0.004 0.000 0.298 67 H C 1.375 176.410 175.328 -0.488 0.000 1.087 67 H CA 0.906 56.820 56.048 -0.224 0.000 1.330 67 H CB -0.897 28.797 29.762 -0.114 0.000 1.388 67 H HN 0.687 nan 8.280 nan 0.000 0.526 68 G N -0.408 108.092 108.800 -0.500 0.000 2.641 68 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.254 68 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.254 68 G C -2.050 172.569 174.900 -0.468 0.000 1.315 68 G CA -0.196 44.589 45.100 -0.526 0.000 0.907 68 G HN 0.540 nan 8.290 nan 0.000 0.572 69 P HA 0.559 nan 4.420 nan 0.000 0.276 69 P C 0.030 177.214 177.300 -0.193 0.000 1.261 69 P CA 0.398 63.273 63.100 -0.375 0.000 0.800 69 P CB 1.405 32.850 31.700 -0.425 0.000 1.066 70 V N -2.673 117.139 119.914 -0.169 0.000 3.102 70 V HA 0.684 4.802 4.120 -0.004 0.000 0.312 70 V C -1.307 174.883 176.094 0.160 0.000 1.135 70 V CA -1.066 61.226 62.300 -0.013 0.000 1.022 70 V CB 2.062 33.820 31.823 -0.109 0.000 1.056 70 V HN 0.417 nan 8.190 nan 0.000 0.436 71 F N 2.433 122.421 119.950 0.064 0.000 2.427 71 F HA 0.776 5.301 4.527 -0.003 0.000 0.348 71 F C -0.100 175.696 175.800 -0.007 0.000 1.125 71 F CA -0.521 57.556 58.000 0.128 0.000 0.989 71 F CB 0.930 40.029 39.000 0.165 0.000 1.165 71 F HN 0.807 nan 8.300 nan 0.000 0.442 72 C N 7.091 126.122 119.300 -0.448 0.000 2.341 72 C HA 0.795 5.253 4.460 -0.004 0.000 0.338 72 C C -0.119 174.809 174.990 -0.104 0.000 1.257 72 C CA -0.754 58.106 59.018 -0.262 0.000 1.883 72 C CB 0.466 28.050 27.740 -0.260 0.000 2.334 72 C HN 0.866 nan 8.230 nan 0.000 0.524 73 M N 2.825 122.445 119.600 0.033 0.000 2.531 73 M HA 0.607 5.085 4.480 -0.004 0.000 0.286 73 M C -1.211 175.092 176.300 0.006 0.000 1.232 73 M CA -0.257 55.040 55.300 -0.005 0.000 0.877 73 M CB 1.953 34.574 32.600 0.035 0.000 1.726 73 M HN 0.458 nan 8.290 nan 0.000 0.463 74 I N 0.744 121.153 120.570 -0.269 0.000 2.465 74 I HA 0.488 4.656 4.170 -0.004 0.000 0.291 74 I C -1.656 174.264 176.117 -0.329 0.000 1.014 74 I CA -0.356 60.857 61.300 -0.145 0.000 1.093 74 I CB 1.748 39.642 38.000 -0.176 0.000 1.267 74 I HN 0.650 nan 8.210 nan 0.000 0.431 75 W N 4.228 125.520 121.300 -0.012 0.000 2.736 75 W HA 0.527 5.186 4.660 -0.003 0.000 0.335 75 W C -0.254 176.307 176.519 0.071 0.000 1.059 75 W CA -0.423 56.950 57.345 0.047 0.000 1.226 75 W CB 1.618 31.114 29.460 0.060 0.000 1.416 75 W HN 0.328 nan 8.180 nan 0.000 0.505 76 E N 1.577 121.975 120.200 0.331 0.000 2.238 76 E HA 0.766 5.114 4.350 -0.004 0.000 0.267 76 E C -0.147 176.555 176.600 0.170 0.000 0.887 76 E CA -0.671 55.845 56.400 0.193 0.000 0.769 76 E CB 1.795 31.570 29.700 0.125 0.000 1.187 76 E HN 0.649 nan 8.360 nan 0.000 0.416 77 G N 2.862 111.660 108.800 -0.004 0.000 2.328 77 G HA2 0.169 4.127 3.960 -0.004 0.000 0.299 77 G HA3 0.169 4.127 3.960 -0.004 0.000 0.299 77 G C -3.102 171.599 174.900 -0.331 0.000 1.435 77 G CA -1.053 43.852 45.100 -0.325 0.000 0.865 77 G HN 0.373 nan 8.290 nan 0.000 0.601 78 P HA 0.245 nan 4.420 nan 0.000 0.263 78 P C 0.011 177.224 177.300 -0.145 0.000 1.195 78 P CA 0.690 63.629 63.100 -0.268 0.000 0.762 78 P CB 0.258 31.793 31.700 -0.275 0.000 0.799 79 E N 1.410 121.566 120.200 -0.074 0.000 2.586 79 E HA -0.327 4.021 4.350 -0.004 0.000 0.259 79 E C 1.057 177.654 176.600 -0.005 0.000 1.107 79 E CA 0.486 56.869 56.400 -0.029 0.000 0.754 79 E CB -1.675 28.009 29.700 -0.028 0.000 1.335 79 E HN 0.596 nan 8.360 nan 0.000 0.411 80 A N 0.406 123.231 122.820 0.007 0.000 1.917 80 A HA -0.210 4.108 4.320 -0.004 0.000 0.219 80 A C 2.113 179.757 177.584 0.100 0.000 1.182 80 A CA 1.908 53.988 52.037 0.072 0.000 0.633 80 A CB -0.361 18.706 19.000 0.111 0.000 0.819 80 A HN 0.380 nan 8.150 nan 0.000 0.448 81 I N -0.819 119.800 120.570 0.081 0.000 2.179 81 I HA -0.251 3.917 4.170 -0.004 0.000 0.242 81 I C 2.519 178.678 176.117 0.069 0.000 1.088 81 I CA 1.910 63.263 61.300 0.088 0.000 1.357 81 I CB -0.218 37.829 38.000 0.079 0.000 1.051 81 I HN 0.361 nan 8.210 nan 0.000 0.409 82 K N 1.399 121.825 120.400 0.044 0.000 2.097 82 K HA -0.132 4.186 4.320 -0.004 0.000 0.205 82 K C 2.128 178.738 176.600 0.016 0.000 1.050 82 K CA 1.329 57.632 56.287 0.026 0.000 0.938 82 K CB -0.041 32.467 32.500 0.013 0.000 0.718 82 K HN 0.234 nan 8.250 nan 0.000 0.442 83 I N 0.584 121.163 120.570 0.016 0.000 2.226 83 I HA -0.182 3.985 4.170 -0.004 0.000 0.245 83 I C 2.378 178.485 176.117 -0.017 0.000 1.100 83 I CA 1.307 62.597 61.300 -0.018 0.000 1.374 83 I CB -0.504 37.484 38.000 -0.020 0.000 1.057 83 I HN 0.393 nan 8.210 nan 0.000 0.413 84 G N 0.587 109.456 108.800 0.115 0.000 2.440 84 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.218 84 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.218 84 G C 1.799 176.777 174.900 0.130 0.000 1.154 84 G CA 0.550 45.808 45.100 0.264 0.000 0.767 84 G HN 0.279 nan 8.290 nan 0.000 0.552 85 R N 0.171 120.708 120.500 0.063 0.000 2.081 85 R HA -0.052 4.286 4.340 -0.004 0.000 0.235 85 R C 2.488 178.789 176.300 0.002 0.000 1.131 85 R CA 1.342 57.460 56.100 0.029 0.000 0.960 85 R CB -0.254 30.060 30.300 0.024 0.000 0.856 85 R HN 0.250 nan 8.270 nan 0.000 0.436 86 N N 0.562 119.249 118.700 -0.022 0.000 2.149 86 N HA -0.141 4.597 4.740 -0.004 0.000 0.188 86 N C 1.694 177.150 175.510 -0.089 0.000 1.019 86 N CA 1.136 54.155 53.050 -0.052 0.000 0.857 86 N CB -0.117 38.332 38.487 -0.064 0.000 0.997 86 N HN 0.234 nan 8.380 nan 0.000 0.426 87 L N -0.311 120.824 121.223 -0.147 0.000 2.179 87 L HA 0.012 4.350 4.340 -0.004 0.000 0.208 87 L C 2.013 178.823 176.870 -0.100 0.000 1.096 87 L CA 0.503 55.204 54.840 -0.231 0.000 0.779 87 L CB -0.182 41.516 42.059 -0.602 0.000 0.922 87 L HN -0.021 nan 8.230 nan 0.000 0.443 88 V N -0.556 119.352 119.914 -0.010 0.000 2.407 88 V HA 0.145 4.263 4.120 -0.004 0.000 0.245 88 V C 1.220 177.335 176.094 0.035 0.000 1.041 88 V CA 1.188 63.523 62.300 0.059 0.000 1.040 88 V CB -0.428 31.453 31.823 0.097 0.000 0.671 88 V HN 0.670 nan 8.190 nan 0.000 0.455 89 G N -0.632 108.175 108.800 0.012 0.000 2.526 89 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.250 89 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.250 89 G C -0.716 174.194 174.900 0.017 0.000 1.289 89 G CA -0.423 44.681 45.100 0.007 0.000 0.947 89 G HN 0.272 nan 8.290 nan 0.000 0.517 90 L N 0.516 121.748 121.223 0.015 0.000 2.439 90 L HA 0.337 4.675 4.340 -0.004 0.000 0.261 90 L C 2.395 179.282 176.870 0.029 0.000 1.153 90 L CA -0.044 54.808 54.840 0.019 0.000 0.808 90 L CB 0.684 42.750 42.059 0.012 0.000 1.126 90 L HN 0.860 nan 8.230 nan 0.000 0.460 91 T N -0.289 114.284 114.554 0.032 0.000 2.620 91 T HA -0.219 4.129 4.350 -0.004 0.000 0.267 91 T C 0.989 175.704 174.700 0.025 0.000 1.044 91 T CA 1.637 63.758 62.100 0.036 0.000 1.161 91 T CB -0.158 68.728 68.868 0.031 0.000 0.862 91 T HN 0.555 nan 8.240 nan 0.000 0.438 92 S N 1.575 117.283 115.700 0.013 0.000 2.439 92 S HA 0.233 4.701 4.470 -0.004 0.000 0.282 92 S C -1.791 172.820 174.600 0.018 0.000 1.170 92 S CA -1.840 56.365 58.200 0.009 0.000 1.054 92 S CB 1.115 64.313 63.200 -0.003 0.000 0.956 92 S HN -0.006 nan 8.310 nan 0.000 0.490 93 P HA -0.111 nan 4.420 nan 0.000 0.216 93 P C 1.549 178.858 177.300 0.017 0.000 1.150 93 P CA 0.512 63.632 63.100 0.034 0.000 0.837 93 P CB 0.054 31.788 31.700 0.057 0.000 0.786 94 V N 0.106 120.029 119.914 0.014 0.000 2.568 94 V HA -0.232 3.886 4.120 -0.004 0.000 0.253 94 V C 1.715 177.808 176.094 -0.001 0.000 1.072 94 V CA 1.978 64.281 62.300 0.005 0.000 1.084 94 V CB -0.849 30.977 31.823 0.005 0.000 0.676 94 V HN 0.160 nan 8.190 nan 0.000 0.469 95 E N -0.626 119.574 120.200 0.000 0.000 2.474 95 E HA 0.126 4.474 4.350 -0.004 0.000 0.195 95 E C 0.631 177.228 176.600 -0.005 0.000 1.039 95 E CA -0.128 56.270 56.400 -0.003 0.000 0.881 95 E CB 0.343 30.043 29.700 -0.001 0.000 0.970 95 E HN 0.471 nan 8.360 nan 0.000 0.486 96 S N 1.311 117.008 115.700 -0.004 0.000 2.545 96 S HA 0.413 4.880 4.470 -0.004 0.000 0.275 96 S C 0.016 174.602 174.600 -0.024 0.000 1.299 96 S CA -0.658 57.536 58.200 -0.010 0.000 1.048 96 S CB 1.355 64.554 63.200 -0.002 0.000 0.938 96 S HN 0.256 nan 8.310 nan 0.000 0.496 97 A N 2.543 125.345 122.820 -0.029 0.000 2.388 97 A HA 0.644 4.962 4.320 -0.004 0.000 0.257 97 A C 0.660 178.209 177.584 -0.058 0.000 1.095 97 A CA -0.504 51.510 52.037 -0.039 0.000 0.791 97 A CB -0.102 18.876 19.000 -0.036 0.000 1.029 97 A HN 1.059 nan 8.150 nan 0.000 0.489 98 A N 0.843 123.623 122.820 -0.067 0.000 2.531 98 A HA 0.476 4.794 4.320 -0.004 0.000 0.236 98 A C 1.597 179.123 177.584 -0.096 0.000 1.062 98 A CA 0.954 52.934 52.037 -0.095 0.000 0.760 98 A CB -0.501 18.447 19.000 -0.087 0.000 0.995 98 A HN 2.731 nan 8.150 nan 0.000 0.501 99 G N 0.638 109.361 108.800 -0.127 0.000 2.284 99 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.216 99 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.216 99 G C 0.670 175.503 174.900 -0.113 0.000 1.009 99 G CA 0.834 45.865 45.100 -0.114 0.000 0.625 99 G HN 2.078 nan 8.290 nan 0.000 0.501 100 T N -0.524 113.970 114.554 -0.101 0.000 2.874 100 T HA 0.712 5.060 4.350 -0.004 0.000 0.281 100 T C 1.745 176.411 174.700 -0.057 0.000 0.994 100 T CA -0.079 61.979 62.100 -0.070 0.000 1.015 100 T CB 1.641 70.483 68.868 -0.044 0.000 1.028 100 T HN 0.264 nan 8.240 nan 0.000 0.523 101 I N 0.547 121.135 120.570 0.029 0.000 2.179 101 I HA -0.159 4.009 4.170 -0.004 0.000 0.242 101 I C 3.081 179.299 176.117 0.168 0.000 1.088 101 I CA 1.336 62.742 61.300 0.176 0.000 1.357 101 I CB -0.356 37.780 38.000 0.227 0.000 1.051 101 I HN 0.668 nan 8.210 nan 0.000 0.409 102 R N 0.646 121.209 120.500 0.106 0.000 2.092 102 R HA -0.081 4.256 4.340 -0.004 0.000 0.231 102 R C 2.436 178.752 176.300 0.028 0.000 1.119 102 R CA 1.363 57.520 56.100 0.095 0.000 0.970 102 R CB -0.718 29.629 30.300 0.079 0.000 0.864 102 R HN 0.464 nan 8.270 nan 0.000 0.440 103 G N 1.172 109.955 108.800 -0.028 0.000 2.422 103 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.218 103 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.218 103 G C 0.844 175.655 174.900 -0.148 0.000 1.146 103 G CA 0.894 45.951 45.100 -0.071 0.000 0.769 103 G HN 0.214 nan 8.290 nan 0.000 0.547 104 D N -0.620 119.605 120.400 -0.292 0.000 2.305 104 D HA 0.103 4.741 4.640 -0.004 0.000 0.206 104 D C 1.266 177.159 176.300 -0.679 0.000 0.974 104 D CA 0.468 54.105 54.000 -0.606 0.000 0.871 104 D CB 0.106 40.306 40.800 -0.999 0.000 0.947 104 D HN 0.409 nan 8.370 nan 0.000 0.516 105 F N -0.380 119.578 119.950 0.014 0.000 2.831 105 F HA 0.340 4.865 4.527 -0.003 0.000 0.334 105 F C 1.327 177.146 175.800 0.033 0.000 1.071 105 F CA -0.456 57.557 58.000 0.021 0.000 1.172 105 F CB 0.452 39.467 39.000 0.025 0.000 1.054 105 F HN -0.232 nan 8.300 nan 0.000 0.572 106 G N -0.105 108.804 108.800 0.181 0.000 2.441 106 G HA2 0.536 4.494 3.960 -0.004 0.000 0.334 106 G HA3 0.536 4.494 3.960 -0.004 0.000 0.334 106 G C 0.094 175.054 174.900 0.100 0.000 1.161 106 G CA -0.280 44.911 45.100 0.152 0.000 0.935 106 G HN -0.112 nan 8.290 nan 0.000 0.488 107 V N -0.121 119.856 119.914 0.106 0.000 3.058 107 V HA 0.208 4.326 4.120 -0.004 0.000 0.233 107 V C 0.675 176.814 176.094 0.074 0.000 1.255 107 V CA 0.924 63.270 62.300 0.078 0.000 1.267 107 V CB 0.415 32.281 31.823 0.073 0.000 1.049 107 V HN 0.775 nan 8.190 nan 0.000 0.486 108 V N -0.738 119.239 119.914 0.106 0.000 2.914 108 V HA 0.510 4.628 4.120 -0.004 0.000 0.314 108 V C 1.003 177.124 176.094 0.044 0.000 1.084 108 V CA -0.474 61.869 62.300 0.071 0.000 0.963 108 V CB 1.816 33.694 31.823 0.091 0.000 1.025 108 V HN 0.468 nan 8.190 nan 0.000 0.432 109 K N 1.382 121.768 120.400 -0.022 0.000 2.209 109 K HA -0.126 4.192 4.320 -0.004 0.000 0.204 109 K C 1.189 177.705 176.600 -0.141 0.000 1.048 109 K CA 1.943 58.198 56.287 -0.054 0.000 0.940 109 K CB -0.404 32.056 32.500 -0.068 0.000 0.729 109 K HN 0.612 nan 8.250 nan 0.000 0.451 110 N N 0.271 118.803 118.700 -0.281 0.000 2.348 110 N HA -0.091 4.647 4.740 -0.004 0.000 0.185 110 N C -0.444 174.596 175.510 -0.784 0.000 1.019 110 N CA 0.873 53.548 53.050 -0.625 0.000 0.880 110 N CB -0.002 37.952 38.487 -0.890 0.000 0.965 110 N HN 0.210 nan 8.380 nan 0.000 0.437 111 F N 0.054 119.973 119.950 -0.051 0.000 2.564 111 F HA 0.288 4.813 4.527 -0.004 0.000 0.329 111 F C 0.287 176.132 175.800 0.074 0.000 1.458 111 F CA -1.148 56.867 58.000 0.025 0.000 1.117 111 F CB -0.135 38.880 39.000 0.025 0.000 1.383 111 F HN -0.053 nan 8.300 nan 0.000 0.571 112 N N 0.746 119.570 118.700 0.207 0.000 2.376 112 N HA 0.105 4.843 4.740 -0.004 0.000 0.249 112 N C 1.008 176.635 175.510 0.194 0.000 1.140 112 N CA -0.145 53.011 53.050 0.175 0.000 0.870 112 N CB 0.079 38.636 38.487 0.116 0.000 1.124 112 N HN 0.279 nan 8.380 nan 0.000 0.505 113 I N -2.945 117.764 120.570 0.231 0.000 4.300 113 I HA -0.289 3.879 4.170 -0.004 0.000 0.079 113 I C 0.130 176.353 176.117 0.177 0.000 0.562 113 I CA 0.946 62.363 61.300 0.194 0.000 1.126 113 I CB -1.741 36.360 38.000 0.169 0.000 1.002 113 I HN 0.305 nan 8.210 nan 0.000 0.174 114 V N 0.508 120.528 119.914 0.177 0.000 3.048 114 V HA 0.627 4.744 4.120 -0.004 0.000 0.303 114 V C -0.890 175.305 176.094 0.169 0.000 1.214 114 V CA -0.497 61.894 62.300 0.150 0.000 0.984 114 V CB 2.228 34.132 31.823 0.134 0.000 1.054 114 V HN 0.499 nan 8.190 nan 0.000 0.430 115 H N 4.406 123.507 119.070 0.051 0.000 2.457 115 H HA 0.883 5.437 4.556 -0.003 0.000 0.335 115 H C -0.370 174.971 175.328 0.021 0.000 1.115 115 H CA 0.381 56.474 56.048 0.075 0.000 1.219 115 H CB 1.853 31.673 29.762 0.096 0.000 1.471 115 H HN 1.049 nan 8.280 nan 0.000 0.491 116 A N 3.438 125.850 122.820 -0.680 0.000 2.401 116 A HA 0.510 4.828 4.320 -0.004 0.000 0.310 116 A C -0.462 176.758 177.584 -0.607 0.000 1.075 116 A CA -0.824 50.929 52.037 -0.474 0.000 0.746 116 A CB 1.301 20.243 19.000 -0.096 0.000 1.277 116 A HN 0.761 nan 8.150 nan 0.000 0.425 117 S N 0.432 116.060 115.700 -0.120 0.000 2.560 117 S HA 0.136 4.604 4.470 -0.004 0.000 0.284 117 S C 1.374 176.012 174.600 0.063 0.000 1.327 117 S CA 0.265 58.546 58.200 0.135 0.000 1.055 117 S CB 1.215 64.561 63.200 0.244 0.000 0.868 117 S HN 0.805 nan 8.310 nan 0.000 0.506 118 S N 1.100 116.867 115.700 0.111 0.000 2.439 118 S HA 0.144 4.612 4.470 -0.004 0.000 0.224 118 S C 0.590 175.237 174.600 0.078 0.000 1.029 118 S CA 0.542 58.793 58.200 0.085 0.000 0.946 118 S CB 0.016 63.280 63.200 0.107 0.000 0.797 118 S HN 0.880 nan 8.310 nan 0.000 0.504 119 S N -1.271 114.483 115.700 0.090 0.000 2.615 119 S HA 0.748 5.215 4.470 -0.004 0.000 0.269 119 S C 0.678 175.326 174.600 0.080 0.000 1.161 119 S CA -0.239 58.005 58.200 0.073 0.000 0.817 119 S CB 0.952 64.190 63.200 0.063 0.000 1.131 119 S HN 0.140 nan 8.310 nan 0.000 0.467 120 A N 0.748 123.606 122.820 0.063 0.000 1.908 120 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 120 A C 1.954 179.577 177.584 0.065 0.000 1.181 120 A CA 2.036 54.110 52.037 0.062 0.000 0.627 120 A CB -1.170 17.857 19.000 0.045 0.000 0.818 120 A HN 0.938 nan 8.150 nan 0.000 0.445 121 E N -0.404 119.830 120.200 0.056 0.000 2.047 121 E HA -0.217 4.131 4.350 -0.004 0.000 0.191 121 E C 1.297 177.937 176.600 0.066 0.000 0.987 121 E CA 1.309 57.739 56.400 0.051 0.000 0.799 121 E CB -0.136 29.586 29.700 0.037 0.000 0.752 121 E HN 0.558 nan 8.360 nan 0.000 0.449 122 D N 0.184 120.633 120.400 0.082 0.000 2.144 122 D HA -0.139 4.499 4.640 -0.004 0.000 0.199 122 D C 1.785 178.180 176.300 0.158 0.000 0.984 122 D CA 1.197 55.264 54.000 0.111 0.000 0.834 122 D CB -0.242 40.639 40.800 0.136 0.000 0.955 122 D HN 0.249 nan 8.370 nan 0.000 0.465 123 A N 1.177 124.093 122.820 0.160 0.000 1.902 123 A HA -0.043 4.275 4.320 -0.004 0.000 0.217 123 A C 2.339 180.018 177.584 0.158 0.000 1.181 123 A CA 2.131 54.283 52.037 0.192 0.000 0.623 123 A CB -0.649 18.448 19.000 0.161 0.000 0.818 123 A HN 0.236 nan 8.150 nan 0.000 0.443 124 A N -0.327 122.559 122.820 0.110 0.000 1.902 124 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 124 A C 2.256 179.885 177.584 0.076 0.000 1.181 124 A CA 1.768 53.855 52.037 0.083 0.000 0.623 124 A CB -0.462 18.573 19.000 0.059 0.000 0.818 124 A HN 0.578 nan 8.150 nan 0.000 0.443 125 R N -0.253 120.290 120.500 0.073 0.000 2.057 125 R HA -0.122 4.216 4.340 -0.004 0.000 0.229 125 R C 2.040 178.378 176.300 0.064 0.000 1.136 125 R CA 1.695 57.825 56.100 0.049 0.000 0.952 125 R CB -0.300 30.021 30.300 0.034 0.000 0.848 125 R HN 0.628 nan 8.270 nan 0.000 0.430 126 E N -0.222 120.054 120.200 0.127 0.000 2.077 126 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 126 E C 2.149 178.789 176.600 0.066 0.000 0.989 126 E CA 1.550 58.042 56.400 0.152 0.000 0.800 126 E CB -0.085 29.778 29.700 0.272 0.000 0.746 126 E HN 0.418 nan 8.360 nan 0.000 0.452 127 C N 0.502 119.890 119.300 0.147 0.000 2.429 127 C HA -0.101 4.357 4.460 -0.004 0.000 0.277 127 C C 2.859 177.952 174.990 0.173 0.000 1.262 127 C CA 0.934 60.074 59.018 0.203 0.000 1.733 127 C CB -0.894 26.956 27.740 0.185 0.000 2.010 127 C HN 0.523 nan 8.230 nan 0.000 0.483 128 A N -0.211 122.666 122.820 0.095 0.000 1.968 128 A HA -0.036 4.282 4.320 -0.004 0.000 0.217 128 A C 2.005 179.589 177.584 -0.001 0.000 1.169 128 A CA 1.269 53.339 52.037 0.056 0.000 0.638 128 A CB -0.501 18.516 19.000 0.029 0.000 0.812 128 A HN 0.510 nan 8.150 nan 0.000 0.446 129 L N -1.912 119.275 121.223 -0.059 0.000 2.072 129 L HA -0.004 4.333 4.340 -0.004 0.000 0.205 129 L C 1.924 178.575 176.870 -0.365 0.000 1.079 129 L CA 1.761 56.462 54.840 -0.233 0.000 0.752 129 L CB -0.545 41.323 42.059 -0.318 0.000 0.906 129 L HN 0.546 nan 8.230 nan 0.000 0.436 130 W N -1.687 119.427 121.300 -0.310 0.000 2.737 130 W HA 0.198 4.856 4.660 -0.003 0.000 0.262 130 W C 0.209 176.431 176.519 -0.495 0.000 1.282 130 W CA -0.189 56.878 57.345 -0.463 0.000 1.386 130 W CB 0.081 29.082 29.460 -0.764 0.000 1.099 130 W HN -0.128 nan 8.180 nan 0.000 0.621 131 F N 0.576 120.560 119.950 0.057 0.000 2.529 131 F HA 0.296 4.821 4.527 -0.004 0.000 0.320 131 F C 0.798 176.598 175.800 -0.001 0.000 1.118 131 F CA -1.392 56.630 58.000 0.037 0.000 0.915 131 F CB 1.228 40.259 39.000 0.053 0.000 1.161 131 F HN -0.431 nan 8.300 nan 0.000 0.445 132 T N 0.336 114.994 114.554 0.174 0.000 2.899 132 T HA 0.192 4.539 4.350 -0.004 0.000 0.295 132 T C -1.768 172.997 174.700 0.107 0.000 1.033 132 T CA -1.606 60.550 62.100 0.093 0.000 1.084 132 T CB 1.293 70.191 68.868 0.049 0.000 0.979 132 T HN 0.354 nan 8.240 nan 0.000 0.532 133 P HA -0.125 nan 4.420 nan 0.000 0.221 133 P C 1.243 178.565 177.300 0.035 0.000 1.145 133 P CA 0.969 64.096 63.100 0.045 0.000 0.795 133 P CB 0.049 31.767 31.700 0.029 0.000 0.775 134 E N 0.417 120.639 120.200 0.038 0.000 2.478 134 E HA -0.150 4.198 4.350 -0.004 0.000 0.198 134 E C 1.370 177.990 176.600 0.033 0.000 1.046 134 E CA 0.692 57.109 56.400 0.029 0.000 0.870 134 E CB -0.673 29.041 29.700 0.024 0.000 0.818 134 E HN 0.421 nan 8.360 nan 0.000 0.527 135 Q N 0.501 120.336 119.800 0.058 0.000 2.360 135 Q HA 0.255 4.593 4.340 -0.004 0.000 0.202 135 Q C 0.274 176.248 176.000 -0.044 0.000 0.915 135 Q CA -0.093 55.749 55.803 0.065 0.000 0.943 135 Q CB 0.418 29.296 28.738 0.233 0.000 1.064 135 Q HN 0.242 nan 8.270 nan 0.000 0.511 136 L N 1.234 122.430 121.223 -0.044 0.000 2.305 136 L HA 0.265 4.603 4.340 -0.004 0.000 0.281 136 L C -0.353 176.495 176.870 -0.037 0.000 1.085 136 L CA -0.637 54.153 54.840 -0.085 0.000 0.813 136 L CB 1.060 43.090 42.059 -0.047 0.000 1.157 136 L HN -0.151 nan 8.230 nan 0.000 0.436 137 V N 2.348 122.244 119.914 -0.029 0.000 2.370 137 V HA 0.226 4.344 4.120 -0.004 0.000 0.279 137 V C 0.354 176.546 176.094 0.163 0.000 1.029 137 V CA -0.438 61.882 62.300 0.034 0.000 0.870 137 V CB 1.554 33.352 31.823 -0.043 0.000 0.984 137 V HN 0.741 nan 8.190 nan 0.000 0.451 138 T N 6.819 121.460 114.554 0.145 0.000 2.780 138 T HA 0.487 4.835 4.350 -0.004 0.000 0.294 138 T C -0.534 174.350 174.700 0.307 0.000 0.949 138 T CA -0.105 62.099 62.100 0.173 0.000 1.074 138 T CB 0.240 69.161 68.868 0.089 0.000 0.910 138 T HN 0.804 nan 8.240 nan 0.000 0.501 139 W N 2.008 123.300 121.300 -0.013 0.000 2.989 139 W HA 0.617 5.275 4.660 -0.004 0.000 0.344 139 W C -1.820 174.700 176.519 0.002 0.000 1.233 139 W CA -1.076 56.265 57.345 -0.007 0.000 1.187 139 W CB 1.018 30.472 29.460 -0.011 0.000 1.443 139 W HN 0.505 nan 8.180 nan 0.000 0.573 140 E N 1.633 121.851 120.200 0.029 0.000 2.224 140 E HA 0.399 4.747 4.350 -0.004 0.000 0.265 140 E C -0.827 175.658 176.600 -0.192 0.000 0.878 140 E CA -0.876 55.409 56.400 -0.192 0.000 0.759 140 E CB 2.107 31.766 29.700 -0.068 0.000 1.164 140 E HN 0.391 nan 8.360 nan 0.000 0.414 141 R N 2.186 122.448 120.500 -0.397 0.000 2.248 141 R HA 0.156 4.494 4.340 -0.004 0.000 0.328 141 R C 1.003 177.256 176.300 -0.078 0.000 1.067 141 R CA -0.049 55.910 56.100 -0.235 0.000 0.924 141 R CB 0.815 30.915 30.300 -0.334 0.000 1.013 141 R HN 0.535 nan 8.270 nan 0.000 0.454 142 S N 1.457 117.174 115.700 0.027 0.000 2.387 142 S HA -0.153 4.315 4.470 -0.004 0.000 0.230 142 S C 1.678 176.326 174.600 0.080 0.000 1.035 142 S CA 1.098 59.329 58.200 0.052 0.000 1.014 142 S CB 0.046 63.296 63.200 0.083 0.000 0.836 142 S HN 0.499 nan 8.310 nan 0.000 0.466 143 V N 1.661 121.629 119.914 0.089 0.000 3.306 143 V HA 0.088 4.206 4.120 -0.004 0.000 0.264 143 V C 2.146 178.307 176.094 0.112 0.000 1.149 143 V CA 1.042 63.445 62.300 0.172 0.000 1.143 143 V CB -0.863 31.034 31.823 0.124 0.000 0.767 143 V HN 0.536 nan 8.190 nan 0.000 0.476 144 G N 0.546 109.305 108.800 -0.068 0.000 2.545 144 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.222 144 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.222 144 G C 1.486 176.211 174.900 -0.292 0.000 1.126 144 G CA 0.925 45.877 45.100 -0.247 0.000 0.754 144 G HN 0.653 nan 8.290 nan 0.000 0.583 145 G N -0.779 107.877 108.800 -0.240 0.000 2.598 145 G HA2 -0.021 3.937 3.960 -0.004 0.000 0.215 145 G HA3 -0.021 3.937 3.960 -0.004 0.000 0.215 145 G C 1.208 175.853 174.900 -0.426 0.000 1.131 145 G CA 0.243 45.132 45.100 -0.353 0.000 0.785 145 G HN 0.544 nan 8.290 nan 0.000 0.539 146 W N -0.247 120.992 121.300 -0.102 0.000 3.290 146 W HA 0.448 5.107 4.660 -0.003 0.000 0.287 146 W C 1.759 178.237 176.519 -0.068 0.000 1.288 146 W CA -0.646 56.660 57.345 -0.065 0.000 1.725 146 W CB 0.090 29.524 29.460 -0.044 0.000 1.103 146 W HN 0.111 nan 8.180 nan 0.000 0.670 147 I N -1.760 118.817 120.570 0.011 0.000 3.300 147 I HA 0.109 4.277 4.170 -0.004 0.000 0.279 147 I C 0.161 176.319 176.117 0.067 0.000 1.172 147 I CA 0.413 61.712 61.300 -0.002 0.000 1.431 147 I CB 0.237 38.180 38.000 -0.094 0.000 1.240 147 I HN -0.143 nan 8.210 nan 0.000 0.453 148 Y N 0.000 120.307 120.300 0.011 0.000 2.660 148 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 148 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 148 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 148 Y HN 0.000 nan 8.280 nan 0.000 0.758