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 1s7k_1_A DATA FIRST_RESID 3 DATA SEQUENCE EIIPVSTTLE LRAADESHVP ALHQLVLKNX XXXXXXXXXX XXXXXXXXTR DATA SEQUENCE KHVQGNILLH QRGYAKMYLI FCQNEMAGVL SFNAIEPINK AAYIGYWLDE DATA SEQUENCE SFQGQGIMSQ SLQALMTHYA RRGDIRRFVI KCRVDNQASN AVARRNHFTL DATA SEQUENCE EGCMKQAEYL NGDYHDVNMY ARIIDAD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.673 176.600 0.122 0.000 1.382 3 E CA 0.000 56.471 56.400 0.119 0.000 0.976 3 E CB 0.000 29.817 29.700 0.195 0.000 0.812 4 I N 4.957 125.563 120.570 0.060 0.000 2.608 4 I HA 0.503 4.652 4.170 -0.036 0.000 0.295 4 I C -0.056 176.015 176.117 -0.077 0.000 1.049 4 I CA -0.906 60.402 61.300 0.013 0.000 1.063 4 I CB 1.704 39.699 38.000 -0.010 0.000 1.248 4 I HN 0.581 nan 8.210 nan 0.000 0.424 5 I N 6.457 126.931 120.570 -0.160 0.000 2.411 5 I HA 0.290 4.438 4.170 -0.036 0.000 0.284 5 I C -2.348 173.663 176.117 -0.178 0.000 1.012 5 I CA -1.762 59.352 61.300 -0.309 0.000 1.119 5 I CB 2.134 39.794 38.000 -0.567 0.000 1.261 5 I HN 0.201 nan 8.210 nan 0.000 0.448 6 P HA 0.091 nan 4.420 nan 0.000 0.269 6 P C 0.277 177.532 177.300 -0.076 0.000 1.209 6 P CA -0.049 63.010 63.100 -0.069 0.000 0.776 6 P CB 1.430 33.107 31.700 -0.039 0.000 0.876 7 V N 0.313 120.192 119.914 -0.060 0.000 3.029 7 V HA 0.153 4.252 4.120 -0.036 0.000 0.230 7 V C 0.798 176.870 176.094 -0.036 0.000 1.254 7 V CA 1.425 63.690 62.300 -0.059 0.000 1.276 7 V CB 0.347 32.129 31.823 -0.068 0.000 1.080 7 V HN 0.796 nan 8.190 nan 0.000 0.495 8 S N -2.188 113.497 115.700 -0.026 0.000 2.724 8 S HA 0.182 4.631 4.470 -0.036 0.000 0.278 8 S C 0.599 175.194 174.600 -0.008 0.000 1.190 8 S CA 0.452 58.643 58.200 -0.015 0.000 0.860 8 S CB 1.090 64.283 63.200 -0.012 0.000 1.206 8 S HN 0.014 nan 8.310 nan 0.000 0.507 9 T N 1.724 116.276 114.554 -0.003 0.000 2.699 9 T HA -0.055 4.273 4.350 -0.036 0.000 0.268 9 T C 1.730 176.434 174.700 0.007 0.000 1.036 9 T CA 2.498 64.598 62.100 0.001 0.000 1.147 9 T CB -0.887 67.983 68.868 0.004 0.000 0.862 9 T HN 0.964 nan 8.240 nan 0.000 0.446 10 T N -1.532 113.030 114.554 0.012 0.000 3.001 10 T HA 0.440 4.768 4.350 -0.036 0.000 0.251 10 T C 0.447 175.163 174.700 0.027 0.000 1.040 10 T CA -0.239 61.876 62.100 0.025 0.000 0.985 10 T CB 0.028 68.918 68.868 0.036 0.000 1.011 10 T HN 0.167 nan 8.240 nan 0.000 0.509 11 L N 1.939 123.168 121.223 0.010 0.000 2.334 11 L HA 0.754 5.073 4.340 -0.036 0.000 0.273 11 L C -0.524 176.343 176.870 -0.004 0.000 1.013 11 L CA -0.963 53.879 54.840 0.002 0.000 0.816 11 L CB 1.915 43.961 42.059 -0.021 0.000 1.278 11 L HN 0.423 nan 8.230 nan 0.000 0.431 12 E N 2.596 122.804 120.200 0.013 0.000 2.390 12 E HA 0.552 4.880 4.350 -0.036 0.000 0.280 12 E C -1.922 174.696 176.600 0.031 0.000 0.992 12 E CA -0.928 55.471 56.400 -0.002 0.000 0.790 12 E CB 1.927 31.624 29.700 -0.005 0.000 1.248 12 E HN 0.404 nan 8.360 nan 0.000 0.447 13 L N 1.770 122.977 121.223 -0.027 0.000 2.317 13 L HA 0.621 4.940 4.340 -0.036 0.000 0.281 13 L C -0.066 176.863 176.870 0.099 0.000 1.024 13 L CA -0.829 54.008 54.840 -0.006 0.000 0.810 13 L CB 1.461 43.391 42.059 -0.214 0.000 1.240 13 L HN 0.472 nan 8.230 nan 0.000 0.427 14 R N 2.210 122.846 120.500 0.225 0.000 2.534 14 R HA 0.609 4.927 4.340 -0.036 0.000 0.301 14 R C -0.506 175.948 176.300 0.257 0.000 0.961 14 R CA -0.840 55.395 56.100 0.225 0.000 0.871 14 R CB 2.011 32.430 30.300 0.198 0.000 1.170 14 R HN 0.712 nan 8.270 nan 0.000 0.446 15 A N 2.313 125.289 122.820 0.260 0.000 2.546 15 A HA 0.319 4.618 4.320 -0.036 0.000 0.243 15 A C 0.539 178.067 177.584 -0.093 0.000 1.063 15 A CA -0.007 51.988 52.037 -0.069 0.000 0.757 15 A CB 0.063 18.922 19.000 -0.236 0.000 0.991 15 A HN 0.856 nan 8.150 nan 0.000 0.503 16 A N 2.929 125.628 122.820 -0.203 0.000 2.566 16 A HA 0.376 4.675 4.320 -0.036 0.000 0.245 16 A C 0.207 177.856 177.584 0.108 0.000 1.056 16 A CA 0.880 52.875 52.037 -0.070 0.000 0.757 16 A CB -0.217 18.737 19.000 -0.077 0.000 0.979 16 A HN 0.948 nan 8.150 nan 0.000 0.508 17 D N 0.567 121.296 120.400 0.548 0.000 2.490 17 D HA 0.341 4.960 4.640 -0.036 0.000 0.232 17 D C 0.951 177.293 176.300 0.069 0.000 1.053 17 D CA -0.579 53.514 54.000 0.155 0.000 0.914 17 D CB 1.025 41.787 40.800 -0.064 0.000 1.431 17 D HN 0.400 nan 8.370 nan 0.000 0.483 18 E N 0.308 120.499 120.200 -0.015 0.000 2.130 18 E HA -0.183 4.145 4.350 -0.036 0.000 0.196 18 E C 1.718 178.291 176.600 -0.046 0.000 0.998 18 E CA 1.309 57.700 56.400 -0.015 0.000 0.806 18 E CB -0.227 29.457 29.700 -0.027 0.000 0.738 18 E HN 0.532 nan 8.360 nan 0.000 0.459 19 S N -0.719 114.892 115.700 -0.148 0.000 2.469 19 S HA -0.167 4.282 4.470 -0.036 0.000 0.238 19 S C 1.513 176.017 174.600 -0.161 0.000 0.998 19 S CA 1.233 59.322 58.200 -0.186 0.000 0.957 19 S CB -0.531 62.507 63.200 -0.270 0.000 0.764 19 S HN 0.414 nan 8.310 nan 0.000 0.514 20 H N 0.116 119.219 119.070 0.055 0.000 2.544 20 H HA 0.283 4.816 4.556 -0.037 0.000 0.269 20 H C 2.004 177.383 175.328 0.084 0.000 0.970 20 H CA 0.600 56.702 56.048 0.090 0.000 1.219 20 H CB -0.061 29.765 29.762 0.106 0.000 1.421 20 H HN 0.208 nan 8.280 nan 0.000 0.555 21 V N 1.718 121.728 119.914 0.161 0.000 2.250 21 V HA -0.258 3.841 4.120 -0.036 0.000 0.250 21 V C -0.463 175.714 176.094 0.139 0.000 1.060 21 V CA 2.232 64.609 62.300 0.127 0.000 1.030 21 V CB -1.263 30.598 31.823 0.063 0.000 0.643 21 V HN 0.406 nan 8.190 nan 0.000 0.445 22 P HA -0.202 nan 4.420 nan 0.000 0.215 22 P C 1.665 179.058 177.300 0.155 0.000 1.157 22 P CA 2.329 65.505 63.100 0.126 0.000 0.874 22 P CB -0.180 31.572 31.700 0.087 0.000 0.790 23 A N -1.143 121.767 122.820 0.150 0.000 1.897 23 A HA -0.113 4.185 4.320 -0.036 0.000 0.215 23 A C 2.127 179.795 177.584 0.139 0.000 1.181 23 A CA 1.181 53.303 52.037 0.141 0.000 0.620 23 A CB -1.582 17.512 19.000 0.157 0.000 0.821 23 A HN 0.155 nan 8.150 nan 0.000 0.443 24 L N -0.790 120.529 121.223 0.160 0.000 2.046 24 L HA -0.152 4.166 4.340 -0.036 0.000 0.208 24 L C 2.297 179.305 176.870 0.230 0.000 1.077 24 L CA 2.756 57.694 54.840 0.164 0.000 0.747 24 L CB -0.859 41.299 42.059 0.166 0.000 0.896 24 L HN 0.585 nan 8.230 nan 0.000 0.432 25 H N -0.676 118.460 119.070 0.110 0.000 2.353 25 H HA -0.165 4.370 4.556 -0.035 0.000 0.298 25 H C 2.165 177.538 175.328 0.075 0.000 1.103 25 H CA 2.038 58.137 56.048 0.085 0.000 1.293 25 H CB 0.019 29.821 29.762 0.066 0.000 1.372 25 H HN 0.424 nan 8.280 nan 0.000 0.501 26 Q N -0.507 119.338 119.800 0.075 0.000 2.096 26 Q HA -0.123 4.195 4.340 -0.036 0.000 0.204 26 Q C 2.468 178.477 176.000 0.014 0.000 0.982 26 Q CA 1.196 56.995 55.803 -0.007 0.000 0.850 26 Q CB -0.478 28.288 28.738 0.047 0.000 0.901 26 Q HN 0.392 nan 8.270 nan 0.000 0.422 27 L N -0.110 121.171 121.223 0.096 0.000 2.072 27 L HA -0.108 4.210 4.340 -0.036 0.000 0.205 27 L C 2.338 179.313 176.870 0.175 0.000 1.079 27 L CA 1.009 55.948 54.840 0.165 0.000 0.752 27 L CB -0.690 41.500 42.059 0.218 0.000 0.906 27 L HN -0.054 nan 8.230 nan 0.000 0.436 28 V N -0.600 119.413 119.914 0.165 0.000 2.231 28 V HA -0.335 3.764 4.120 -0.036 0.000 0.248 28 V C 2.454 178.477 176.094 -0.118 0.000 1.054 28 V CA 1.947 64.240 62.300 -0.013 0.000 1.015 28 V CB -0.678 31.170 31.823 0.042 0.000 0.638 28 V HN 0.409 nan 8.190 nan 0.000 0.444 29 L N 0.368 121.504 121.223 -0.145 0.000 2.013 29 L HA -0.218 4.100 4.340 -0.036 0.000 0.212 29 L C 2.452 179.259 176.870 -0.105 0.000 1.073 29 L CA 2.308 57.044 54.840 -0.173 0.000 0.753 29 L CB -1.010 40.889 42.059 -0.268 0.000 0.890 29 L HN 0.335 nan 8.230 nan 0.000 0.432 30 K N -0.729 119.636 120.400 -0.059 0.000 2.147 30 K HA -0.113 4.186 4.320 -0.036 0.000 0.205 30 K C 0.610 177.196 176.600 -0.022 0.000 1.049 30 K CA 0.850 57.124 56.287 -0.022 0.000 0.936 30 K CB 0.063 32.577 32.500 0.024 0.000 0.722 30 K HN 0.474 nan 8.250 nan 0.000 0.446 52 R N 1.786 122.257 120.500 -0.048 0.000 2.073 52 R HA -0.010 4.308 4.340 -0.036 0.000 0.234 52 R C 2.277 178.591 176.300 0.023 0.000 1.134 52 R CA 2.104 58.199 56.100 -0.008 0.000 0.952 52 R CB -0.087 30.191 30.300 -0.037 0.000 0.850 52 R HN 0.274 nan 8.270 nan 0.000 0.433 53 K N -0.764 119.650 120.400 0.024 0.000 2.032 53 K HA -0.271 4.027 4.320 -0.036 0.000 0.209 53 K C 2.102 178.740 176.600 0.063 0.000 1.048 53 K CA 2.129 58.438 56.287 0.035 0.000 0.927 53 K CB -0.322 32.200 32.500 0.036 0.000 0.712 53 K HN 0.302 nan 8.250 nan 0.000 0.441 54 H N 0.105 119.182 119.070 0.012 0.000 2.290 54 H HA -0.095 4.441 4.556 -0.033 0.000 0.298 54 H C 1.809 177.162 175.328 0.043 0.000 1.087 54 H CA 2.250 58.318 56.048 0.034 0.000 1.291 54 H CB -0.200 29.589 29.762 0.044 0.000 1.369 54 H HN 0.034 nan 8.280 nan 0.000 0.492 55 V N 0.718 120.682 119.914 0.082 0.000 2.295 55 V HA -0.290 3.808 4.120 -0.036 0.000 0.246 55 V C 2.359 178.442 176.094 -0.019 0.000 1.049 55 V CA 2.243 64.560 62.300 0.028 0.000 1.024 55 V CB -0.643 31.234 31.823 0.089 0.000 0.648 55 V HN 0.528 nan 8.190 nan 0.000 0.447 56 Q N 0.176 119.974 119.800 -0.004 0.000 2.096 56 Q HA -0.166 4.152 4.340 -0.036 0.000 0.204 56 Q C 2.388 178.373 176.000 -0.024 0.000 0.982 56 Q CA 1.791 57.587 55.803 -0.011 0.000 0.850 56 Q CB -0.628 28.108 28.738 -0.003 0.000 0.901 56 Q HN 0.721 nan 8.270 nan 0.000 0.422 57 G N 0.770 109.547 108.800 -0.039 0.000 2.422 57 G HA2 -0.269 3.670 3.960 -0.036 0.000 0.218 57 G HA3 -0.269 3.670 3.960 -0.036 0.000 0.218 57 G C 1.036 175.902 174.900 -0.057 0.000 1.146 57 G CA 0.933 46.007 45.100 -0.043 0.000 0.769 57 G HN 0.360 nan 8.290 nan 0.000 0.547 58 N N -0.062 118.568 118.700 -0.116 0.000 2.331 58 N HA 0.050 4.768 4.740 -0.036 0.000 0.180 58 N C 2.114 177.621 175.510 -0.005 0.000 1.019 58 N CA 0.225 53.229 53.050 -0.076 0.000 0.881 58 N CB -0.062 38.343 38.487 -0.136 0.000 0.972 58 N HN 0.286 nan 8.380 nan 0.000 0.435 59 I N 1.143 121.695 120.570 -0.030 0.000 2.226 59 I HA -0.272 3.876 4.170 -0.036 0.000 0.245 59 I C 1.946 178.061 176.117 -0.003 0.000 1.100 59 I CA 1.064 62.336 61.300 -0.047 0.000 1.374 59 I CB -0.249 37.715 38.000 -0.060 0.000 1.057 59 I HN 0.163 nan 8.210 nan 0.000 0.413 60 L N 0.206 121.430 121.223 0.003 0.000 2.017 60 L HA -0.231 4.088 4.340 -0.036 0.000 0.208 60 L C 2.558 179.439 176.870 0.018 0.000 1.073 60 L CA 1.404 56.250 54.840 0.010 0.000 0.745 60 L CB -0.652 41.418 42.059 0.019 0.000 0.894 60 L HN 0.263 nan 8.230 nan 0.000 0.432 61 L N -1.059 120.197 121.223 0.056 0.000 2.083 61 L HA -0.261 4.057 4.340 -0.036 0.000 0.209 61 L C 2.606 179.510 176.870 0.055 0.000 1.083 61 L CA 1.396 56.286 54.840 0.084 0.000 0.752 61 L CB -0.767 41.377 42.059 0.142 0.000 0.899 61 L HN 0.347 nan 8.230 nan 0.000 0.433 62 H N 0.057 119.106 119.070 -0.035 0.000 2.353 62 H HA -0.181 4.351 4.556 -0.039 0.000 0.300 62 H C 2.343 177.644 175.328 -0.045 0.000 1.090 62 H CA 1.616 57.638 56.048 -0.043 0.000 1.327 62 H CB 0.261 29.963 29.762 -0.100 0.000 1.383 62 H HN 0.350 nan 8.280 nan 0.000 0.508 63 Q N -0.231 119.643 119.800 0.123 0.000 2.297 63 Q HA -0.054 4.264 4.340 -0.036 0.000 0.204 63 Q C 1.840 177.806 176.000 -0.055 0.000 0.962 63 Q CA 0.899 56.733 55.803 0.051 0.000 0.879 63 Q CB 0.263 29.005 28.738 0.006 0.000 0.947 63 Q HN 0.504 nan 8.270 nan 0.000 0.462 64 R N -0.701 119.685 120.500 -0.189 0.000 2.312 64 R HA 0.138 4.456 4.340 -0.036 0.000 0.205 64 R C 0.858 176.858 176.300 -0.499 0.000 0.904 64 R CA 0.527 56.352 56.100 -0.459 0.000 1.052 64 R CB 0.606 30.409 30.300 -0.828 0.000 1.014 64 R HN 0.264 nan 8.270 nan 0.000 0.503 65 G N 0.779 109.447 108.800 -0.219 0.000 2.160 65 G HA2 -0.304 3.634 3.960 -0.036 0.000 0.244 65 G HA3 -0.304 3.634 3.960 -0.036 0.000 0.244 65 G C 0.291 175.240 174.900 0.081 0.000 1.022 65 G CA 0.059 45.132 45.100 -0.045 0.000 0.741 65 G HN 0.521 nan 8.290 nan 0.000 0.508 66 Y N -0.270 120.064 120.300 0.058 0.000 2.478 66 Y HA 0.502 5.061 4.550 0.014 0.000 0.261 66 Y C 1.552 177.492 175.900 0.066 0.000 1.127 66 Y CA 0.325 58.458 58.100 0.054 0.000 1.288 66 Y CB 0.505 38.994 38.460 0.049 0.000 1.084 66 Y HN 0.812 nan 8.280 nan 0.000 0.530 67 A N -0.165 122.779 122.820 0.205 0.000 2.515 67 A HA 0.625 4.923 4.320 -0.036 0.000 0.292 67 A C -1.750 175.882 177.584 0.080 0.000 1.065 67 A CA -0.985 51.159 52.037 0.178 0.000 0.641 67 A CB 1.384 20.483 19.000 0.166 0.000 1.306 67 A HN -0.117 nan 8.150 nan 0.000 0.441 68 K N 0.143 120.585 120.400 0.071 0.000 2.498 68 K HA 0.609 4.908 4.320 -0.036 0.000 0.254 68 K C -1.447 175.108 176.600 -0.075 0.000 0.933 68 K CA -0.275 55.881 56.287 -0.219 0.000 0.806 68 K CB 2.040 34.370 32.500 -0.283 0.000 1.301 68 K HN 0.862 nan 8.250 nan 0.000 0.432 69 M N 3.343 122.953 119.600 0.017 0.000 2.106 69 M HA 0.384 4.843 4.480 -0.036 0.000 0.288 69 M C -1.839 174.340 176.300 -0.201 0.000 0.941 69 M CA -0.639 54.642 55.300 -0.031 0.000 0.934 69 M CB 0.944 33.556 32.600 0.020 0.000 1.551 69 M HN 0.534 nan 8.290 nan 0.000 0.437 70 Y N 3.823 124.119 120.300 -0.007 0.000 2.468 70 Y HA 0.598 5.129 4.550 -0.033 0.000 0.342 70 Y C -0.580 175.222 175.900 -0.164 0.000 1.021 70 Y CA -0.712 57.355 58.100 -0.056 0.000 1.079 70 Y CB 1.808 40.222 38.460 -0.076 0.000 1.226 70 Y HN 0.539 nan 8.280 nan 0.000 0.460 71 L N 4.150 125.343 121.223 -0.050 0.000 2.295 71 L HA 0.480 4.799 4.340 -0.036 0.000 0.285 71 L C -0.674 176.047 176.870 -0.249 0.000 1.035 71 L CA -0.594 54.080 54.840 -0.276 0.000 0.806 71 L CB 1.177 42.983 42.059 -0.421 0.000 1.214 71 L HN 0.523 nan 8.230 nan 0.000 0.426 72 I N 3.215 123.532 120.570 -0.422 0.000 2.325 72 I HA 0.246 4.394 4.170 -0.036 0.000 0.291 72 I C -0.685 175.088 176.117 -0.573 0.000 1.019 72 I CA 0.016 61.106 61.300 -0.351 0.000 1.302 72 I CB 0.667 38.460 38.000 -0.345 0.000 1.401 72 I HN 0.321 nan 8.210 nan 0.000 0.485 73 F N 5.621 125.449 119.950 -0.204 0.000 2.482 73 F HA 0.429 4.934 4.527 -0.037 0.000 0.331 73 F C 0.001 175.704 175.800 -0.161 0.000 1.115 73 F CA -0.621 57.268 58.000 -0.186 0.000 0.955 73 F CB 1.643 40.577 39.000 -0.110 0.000 1.136 73 F HN 0.360 nan 8.300 nan 0.000 0.452 74 C N 4.955 124.243 119.300 -0.020 0.000 2.322 74 C HA 0.385 4.823 4.460 -0.036 0.000 0.324 74 C C 0.069 175.125 174.990 0.110 0.000 1.249 74 C CA -0.447 58.586 59.018 0.025 0.000 1.453 74 C CB -0.372 27.364 27.740 -0.006 0.000 2.145 74 C HN 0.975 nan 8.230 nan 0.000 0.466 75 Q N 4.557 124.416 119.800 0.098 0.000 2.434 75 Q HA -0.224 4.094 4.340 -0.036 0.000 0.299 75 Q C 0.569 176.629 176.000 0.100 0.000 1.286 75 Q CA 0.971 56.828 55.803 0.090 0.000 0.872 75 Q CB -1.188 27.609 28.738 0.099 0.000 1.193 75 Q HN 0.983 nan 8.270 nan 0.000 0.466 76 N N -1.235 117.534 118.700 0.114 0.000 2.909 76 N HA -0.169 4.549 4.740 -0.036 0.000 0.242 76 N C -0.190 175.475 175.510 0.258 0.000 0.975 76 N CA 1.708 54.827 53.050 0.116 0.000 0.921 76 N CB -0.480 38.026 38.487 0.031 0.000 1.112 76 N HN 0.721 nan 8.380 nan 0.000 0.581 77 E N 0.352 120.711 120.200 0.264 0.000 2.191 77 E HA 0.321 4.650 4.350 -0.036 0.000 0.278 77 E C 0.065 176.691 176.600 0.043 0.000 0.972 77 E CA -0.467 56.060 56.400 0.213 0.000 0.804 77 E CB 1.000 30.813 29.700 0.187 0.000 1.110 77 E HN 0.104 nan 8.360 nan 0.000 0.394 78 M N 3.500 123.041 119.600 -0.099 0.000 2.238 78 M HA 0.126 4.585 4.480 -0.036 0.000 0.350 78 M C 0.006 175.916 176.300 -0.650 0.000 1.321 78 M CA 0.422 55.288 55.300 -0.723 0.000 1.097 78 M CB 0.740 33.024 32.600 -0.526 0.000 1.713 78 M HN 0.726 nan 8.290 nan 0.000 0.455 79 A N 3.561 125.853 122.820 -0.880 0.000 2.287 79 A HA 0.617 4.915 4.320 -0.036 0.000 0.214 79 A C 0.529 177.705 177.584 -0.681 0.000 1.228 79 A CA 0.559 51.964 52.037 -1.053 0.000 0.939 79 A CB 0.405 18.402 19.000 -1.672 0.000 0.992 79 A HN 0.925 nan 8.150 nan 0.000 0.502 80 G N -1.781 106.590 108.800 -0.715 0.000 2.323 80 G HA2 0.446 4.385 3.960 -0.036 0.000 0.291 80 G HA3 0.446 4.385 3.960 -0.036 0.000 0.291 80 G C -1.868 172.514 174.900 -0.865 0.000 1.278 80 G CA 0.104 44.679 45.100 -0.874 0.000 0.860 80 G HN 0.542 nan 8.290 nan 0.000 0.504 81 V N 0.265 119.581 119.914 -0.997 0.000 2.656 81 V HA 0.751 4.850 4.120 -0.036 0.000 0.307 81 V C -1.018 174.908 176.094 -0.281 0.000 1.051 81 V CA -0.724 61.214 62.300 -0.604 0.000 0.893 81 V CB 1.665 33.135 31.823 -0.589 0.000 0.999 81 V HN 0.868 nan 8.190 nan 0.000 0.426 82 L N 4.428 125.579 121.223 -0.119 0.000 2.372 82 L HA 0.781 5.099 4.340 -0.036 0.000 0.274 82 L C -0.260 176.621 176.870 0.018 0.000 0.988 82 L CA 0.466 55.293 54.840 -0.022 0.000 0.833 82 L CB 1.709 43.721 42.059 -0.079 0.000 1.236 82 L HN 0.679 nan 8.230 nan 0.000 0.410 83 S N 4.306 120.043 115.700 0.062 0.000 2.600 83 S HA 0.619 5.068 4.470 -0.036 0.000 0.300 83 S C -0.826 173.863 174.600 0.149 0.000 1.087 83 S CA -0.370 57.875 58.200 0.075 0.000 0.965 83 S CB 1.404 64.697 63.200 0.156 0.000 1.089 83 S HN 0.428 nan 8.310 nan 0.000 0.496 84 F N 2.394 122.427 119.950 0.138 0.000 2.308 84 F HA 0.298 4.800 4.527 -0.042 0.000 0.370 84 F C 1.273 177.153 175.800 0.134 0.000 1.100 84 F CA -0.923 57.149 58.000 0.121 0.000 1.108 84 F CB 0.838 39.861 39.000 0.039 0.000 1.293 84 F HN 0.549 nan 8.300 nan 0.000 0.478 85 N N 2.320 121.232 118.700 0.352 0.000 2.137 85 N HA -0.116 4.603 4.740 -0.036 0.000 0.190 85 N C 0.335 175.982 175.510 0.227 0.000 1.017 85 N CA 0.810 54.012 53.050 0.254 0.000 0.859 85 N CB 0.164 38.786 38.487 0.225 0.000 1.002 85 N HN 0.545 nan 8.380 nan 0.000 0.428 86 A N -0.538 122.447 122.820 0.276 0.000 2.606 86 A HA 0.748 5.046 4.320 -0.036 0.000 0.293 86 A C -1.298 176.429 177.584 0.237 0.000 1.082 86 A CA -0.582 51.593 52.037 0.230 0.000 0.685 86 A CB 1.315 20.420 19.000 0.175 0.000 1.284 86 A HN 0.006 nan 8.150 nan 0.000 0.408 87 I N 0.155 120.824 120.570 0.165 0.000 2.730 87 I HA 0.369 4.518 4.170 -0.036 0.000 0.298 87 I C -0.637 175.529 176.117 0.081 0.000 1.089 87 I CA -0.296 61.045 61.300 0.068 0.000 1.041 87 I CB 2.594 40.621 38.000 0.046 0.000 1.235 87 I HN 0.738 nan 8.210 nan 0.000 0.423 88 E N 6.016 126.233 120.200 0.027 0.000 2.267 88 E HA 0.228 4.557 4.350 -0.036 0.000 0.241 88 E C -1.987 174.613 176.600 -0.000 0.000 0.950 88 E CA -1.548 54.869 56.400 0.027 0.000 0.776 88 E CB 1.223 30.945 29.700 0.036 0.000 1.207 88 E HN 0.316 nan 8.360 nan 0.000 0.436 89 P HA -0.231 nan 4.420 nan 0.000 0.216 89 P C 1.009 178.317 177.300 0.012 0.000 1.154 89 P CA 1.305 64.431 63.100 0.044 0.000 0.865 89 P CB 0.217 31.983 31.700 0.110 0.000 0.789 90 I N -1.133 119.444 120.570 0.011 0.000 2.315 90 I HA -0.190 3.959 4.170 -0.036 0.000 0.248 90 I C 1.584 177.690 176.117 -0.019 0.000 1.117 90 I CA 1.321 62.621 61.300 0.000 0.000 1.404 90 I CB -0.659 37.343 38.000 0.003 0.000 1.071 90 I HN -0.055 nan 8.210 nan 0.000 0.419 91 N N 1.306 119.987 118.700 -0.031 0.000 2.461 91 N HA -0.020 4.698 4.740 -0.036 0.000 0.188 91 N C -0.013 175.438 175.510 -0.099 0.000 1.134 91 N CA 0.269 53.287 53.050 -0.054 0.000 0.878 91 N CB -0.004 38.455 38.487 -0.047 0.000 0.972 91 N HN 0.258 nan 8.380 nan 0.000 0.456 92 K N -0.187 120.152 120.400 -0.101 0.000 3.148 92 K HA -0.187 4.111 4.320 -0.036 0.000 0.267 92 K C -0.653 175.778 176.600 -0.283 0.000 0.996 92 K CA 0.442 56.637 56.287 -0.154 0.000 0.737 92 K CB -1.526 30.897 32.500 -0.128 0.000 1.308 92 K HN 0.271 nan 8.250 nan 0.000 0.470 93 A N 0.421 123.068 122.820 -0.288 0.000 2.365 93 A HA 0.842 5.141 4.320 -0.036 0.000 0.318 93 A C -0.522 176.763 177.584 -0.499 0.000 1.091 93 A CA -0.004 51.778 52.037 -0.426 0.000 0.763 93 A CB 1.776 20.579 19.000 -0.330 0.000 1.248 93 A HN 0.424 nan 8.150 nan 0.000 0.442 94 A N 1.197 123.596 122.820 -0.701 0.000 2.414 94 A HA 0.734 5.032 4.320 -0.036 0.000 0.306 94 A C -1.578 175.666 177.584 -0.566 0.000 1.054 94 A CA -0.424 51.223 52.037 -0.650 0.000 0.724 94 A CB 0.778 19.078 19.000 -1.166 0.000 1.267 94 A HN 0.750 nan 8.150 nan 0.000 0.418 95 Y N 1.457 121.753 120.300 -0.008 0.000 2.328 95 Y HA 0.528 5.056 4.550 -0.036 0.000 0.337 95 Y C 0.282 176.327 175.900 0.242 0.000 1.008 95 Y CA -0.259 57.911 58.100 0.116 0.000 1.129 95 Y CB 1.301 39.821 38.460 0.101 0.000 1.185 95 Y HN 0.503 nan 8.280 nan 0.000 0.476 96 I N 2.799 123.598 120.570 0.380 0.000 2.428 96 I HA 0.558 4.707 4.170 -0.036 0.000 0.289 96 I C 0.660 176.966 176.117 0.315 0.000 1.019 96 I CA 0.009 61.551 61.300 0.404 0.000 1.351 96 I CB 1.133 39.333 38.000 0.334 0.000 1.412 96 I HN 0.778 nan 8.210 nan 0.000 0.513 97 G N 4.899 113.881 108.800 0.303 0.000 2.612 97 G HA2 0.699 4.637 3.960 -0.036 0.000 0.298 97 G HA3 0.699 4.637 3.960 -0.036 0.000 0.298 97 G C -1.793 173.298 174.900 0.319 0.000 1.336 97 G CA -0.428 44.838 45.100 0.277 0.000 0.953 97 G HN 0.629 nan 8.290 nan 0.000 0.482 98 Y N -0.973 119.405 120.300 0.129 0.000 2.677 98 Y HA 0.800 5.328 4.550 -0.037 0.000 0.334 98 Y C -1.821 174.203 175.900 0.207 0.000 1.196 98 Y CA -2.103 56.044 58.100 0.078 0.000 1.059 98 Y CB 1.474 39.931 38.460 -0.006 0.000 1.315 98 Y HN 0.897 nan 8.280 nan 0.000 0.455 99 W N 2.953 124.162 121.300 -0.152 0.000 3.479 99 W HA 0.730 5.366 4.660 -0.041 0.000 0.304 99 W C -2.936 173.559 176.519 -0.040 0.000 1.243 99 W CA -1.388 55.790 57.345 -0.280 0.000 1.202 99 W CB 0.833 30.159 29.460 -0.224 0.000 1.346 99 W HN 0.797 nan 8.180 nan 0.000 0.539 100 L N 2.781 124.122 121.223 0.197 0.000 2.362 100 L HA 0.249 4.567 4.340 -0.036 0.000 0.271 100 L C 0.238 177.269 176.870 0.268 0.000 1.002 100 L CA -0.703 54.200 54.840 0.105 0.000 0.818 100 L CB 1.941 44.110 42.059 0.184 0.000 1.298 100 L HN 0.518 nan 8.230 nan 0.000 0.420 101 D N 0.966 121.488 120.400 0.205 0.000 2.419 101 D HA -0.085 4.533 4.640 -0.036 0.000 0.236 101 D C 1.303 177.773 176.300 0.283 0.000 1.165 101 D CA 0.170 54.359 54.000 0.314 0.000 0.882 101 D CB 0.953 41.957 40.800 0.340 0.000 1.201 101 D HN 0.682 nan 8.370 nan 0.000 0.443 102 E N 0.903 121.219 120.200 0.193 0.000 2.171 102 E HA -0.272 4.057 4.350 -0.036 0.000 0.197 102 E C 1.264 177.896 176.600 0.053 0.000 0.997 102 E CA 1.432 57.897 56.400 0.107 0.000 0.810 102 E CB -0.398 29.337 29.700 0.058 0.000 0.738 102 E HN 0.398 nan 8.360 nan 0.000 0.467 103 S N -0.621 115.083 115.700 0.007 0.000 2.593 103 S HA 0.076 4.524 4.470 -0.036 0.000 0.217 103 S C 0.686 175.026 174.600 -0.434 0.000 0.966 103 S CA -0.273 57.786 58.200 -0.235 0.000 0.914 103 S CB -0.274 62.697 63.200 -0.381 0.000 0.776 103 S HN 0.287 nan 8.310 nan 0.000 0.523 104 F N 1.532 121.489 119.950 0.012 0.000 2.764 104 F HA 0.434 4.940 4.527 -0.035 0.000 0.310 104 F C 0.747 176.557 175.800 0.017 0.000 1.124 104 F CA -0.829 57.172 58.000 0.003 0.000 1.252 104 F CB 0.214 39.203 39.000 -0.019 0.000 1.010 104 F HN 0.121 nan 8.300 nan 0.000 0.518 105 Q N -0.314 119.575 119.800 0.148 0.000 2.221 105 Q HA 0.515 4.833 4.340 -0.036 0.000 0.242 105 Q C 1.214 177.256 176.000 0.070 0.000 0.940 105 Q CA 0.011 55.886 55.803 0.120 0.000 0.896 105 Q CB 1.438 30.239 28.738 0.104 0.000 1.226 105 Q HN 0.404 nan 8.270 nan 0.000 0.463 106 G N 0.947 109.785 108.800 0.064 0.000 2.187 106 G HA2 -0.336 3.602 3.960 -0.036 0.000 0.261 106 G HA3 -0.336 3.602 3.960 -0.036 0.000 0.261 106 G C 0.310 175.223 174.900 0.022 0.000 1.000 106 G CA 0.710 45.831 45.100 0.034 0.000 0.718 106 G HN 0.649 nan 8.290 nan 0.000 0.519 107 Q N -0.982 118.838 119.800 0.033 0.000 2.172 107 Q HA 0.452 4.771 4.340 -0.036 0.000 0.217 107 Q C 1.791 177.799 176.000 0.013 0.000 0.832 107 Q CA 0.329 56.147 55.803 0.026 0.000 1.010 107 Q CB 0.756 29.521 28.738 0.046 0.000 1.133 107 Q HN 1.335 nan 8.270 nan 0.000 0.489 108 G N 1.081 109.877 108.800 -0.006 0.000 2.166 108 G HA2 -0.321 3.617 3.960 -0.036 0.000 0.260 108 G HA3 -0.321 3.617 3.960 -0.036 0.000 0.260 108 G C 0.761 175.636 174.900 -0.041 0.000 0.986 108 G CA 0.636 45.716 45.100 -0.033 0.000 0.683 108 G HN 0.461 nan 8.290 nan 0.000 0.527 109 I N -0.778 119.780 120.570 -0.021 0.000 2.252 109 I HA -0.170 3.979 4.170 -0.036 0.000 0.245 109 I C 2.732 178.793 176.117 -0.093 0.000 1.102 109 I CA 1.993 63.273 61.300 -0.033 0.000 1.385 109 I CB -0.275 37.728 38.000 0.004 0.000 1.064 109 I HN 0.409 nan 8.210 nan 0.000 0.414 110 M N 0.568 120.089 119.600 -0.132 0.000 2.132 110 M HA -0.128 4.331 4.480 -0.036 0.000 0.263 110 M C 2.375 178.534 176.300 -0.236 0.000 1.065 110 M CA 1.804 56.952 55.300 -0.254 0.000 1.122 110 M CB -0.537 31.760 32.600 -0.505 0.000 1.365 110 M HN -0.022 nan 8.290 nan 0.000 0.411 111 S N 0.316 115.902 115.700 -0.191 0.000 2.370 111 S HA -0.184 4.265 4.470 -0.036 0.000 0.226 111 S C 1.885 176.424 174.600 -0.101 0.000 1.033 111 S CA 1.594 59.706 58.200 -0.148 0.000 1.011 111 S CB -0.361 62.767 63.200 -0.120 0.000 0.852 111 S HN 0.634 nan 8.310 nan 0.000 0.457 112 Q N 0.449 120.198 119.800 -0.084 0.000 2.123 112 Q HA 0.028 4.346 4.340 -0.036 0.000 0.199 112 Q C 2.417 178.369 176.000 -0.080 0.000 0.966 112 Q CA 1.188 56.953 55.803 -0.063 0.000 0.845 112 Q CB -0.186 28.524 28.738 -0.045 0.000 0.907 112 Q HN 0.390 nan 8.270 nan 0.000 0.439 113 S N 1.188 116.826 115.700 -0.104 0.000 2.368 113 S HA -0.126 4.322 4.470 -0.036 0.000 0.225 113 S C 1.823 176.343 174.600 -0.134 0.000 1.030 113 S CA 0.857 58.982 58.200 -0.125 0.000 0.999 113 S CB -0.188 62.926 63.200 -0.144 0.000 0.844 113 S HN 0.231 nan 8.310 nan 0.000 0.459 114 L N 1.990 123.135 121.223 -0.130 0.000 2.093 114 L HA -0.042 4.276 4.340 -0.036 0.000 0.208 114 L C 2.169 178.989 176.870 -0.084 0.000 1.085 114 L CA 1.690 56.468 54.840 -0.102 0.000 0.755 114 L CB -0.739 41.266 42.059 -0.091 0.000 0.904 114 L HN 0.258 nan 8.230 nan 0.000 0.435 115 Q N -0.558 119.200 119.800 -0.069 0.000 2.124 115 Q HA -0.144 4.175 4.340 -0.036 0.000 0.202 115 Q C 2.216 178.174 176.000 -0.070 0.000 0.977 115 Q CA 1.471 57.237 55.803 -0.062 0.000 0.850 115 Q CB -0.337 28.386 28.738 -0.025 0.000 0.901 115 Q HN 0.686 nan 8.270 nan 0.000 0.429 116 A N 1.092 123.871 122.820 -0.068 0.000 1.898 116 A HA -0.151 4.148 4.320 -0.036 0.000 0.216 116 A C 2.068 179.627 177.584 -0.042 0.000 1.181 116 A CA 1.005 53.009 52.037 -0.056 0.000 0.620 116 A CB -0.524 18.429 19.000 -0.078 0.000 0.819 116 A HN 0.322 nan 8.150 nan 0.000 0.442 117 L N -0.429 120.744 121.223 -0.084 0.000 2.046 117 L HA -0.112 4.206 4.340 -0.036 0.000 0.208 117 L C 2.447 179.401 176.870 0.140 0.000 1.077 117 L CA 2.119 56.937 54.840 -0.037 0.000 0.747 117 L CB -0.531 41.426 42.059 -0.171 0.000 0.896 117 L HN 0.433 nan 8.230 nan 0.000 0.432 118 M N -1.550 117.994 119.600 -0.094 0.000 2.117 118 M HA -0.185 4.273 4.480 -0.036 0.000 0.262 118 M C 2.085 178.323 176.300 -0.102 0.000 1.065 118 M CA 2.098 57.129 55.300 -0.448 0.000 1.114 118 M CB -0.709 31.354 32.600 -0.895 0.000 1.361 118 M HN 0.254 nan 8.290 nan 0.000 0.408 119 T N -1.146 113.387 114.554 -0.035 0.000 2.746 119 T HA -0.214 4.114 4.350 -0.036 0.000 0.267 119 T C 1.631 176.383 174.700 0.087 0.000 1.039 119 T CA 1.802 63.916 62.100 0.024 0.000 1.142 119 T CB -0.432 68.441 68.868 0.008 0.000 0.866 119 T HN 0.496 nan 8.240 nan 0.000 0.444 120 H N -0.481 118.598 119.070 0.014 0.000 2.353 120 H HA -0.075 4.458 4.556 -0.037 0.000 0.300 120 H C 1.871 177.170 175.328 -0.049 0.000 1.090 120 H CA 1.665 57.694 56.048 -0.032 0.000 1.327 120 H CB -0.286 29.435 29.762 -0.069 0.000 1.383 120 H HN 0.437 nan 8.280 nan 0.000 0.508 121 Y N -0.327 120.102 120.300 0.215 0.000 2.314 121 Y HA 0.007 4.536 4.550 -0.034 0.000 0.293 121 Y C 2.687 178.693 175.900 0.178 0.000 1.129 121 Y CA 0.904 59.151 58.100 0.245 0.000 1.201 121 Y CB -0.306 38.462 38.460 0.514 0.000 0.999 121 Y HN 0.412 nan 8.280 nan 0.000 0.541 122 A N 0.423 123.436 122.820 0.321 0.000 1.902 122 A HA -0.180 4.119 4.320 -0.036 0.000 0.217 122 A C 2.274 179.893 177.584 0.058 0.000 1.181 122 A CA 1.464 53.621 52.037 0.201 0.000 0.623 122 A CB -0.391 18.710 19.000 0.167 0.000 0.818 122 A HN 0.331 nan 8.150 nan 0.000 0.443 123 R N -0.622 119.869 120.500 -0.015 0.000 2.075 123 R HA -0.067 4.251 4.340 -0.036 0.000 0.232 123 R C 2.360 178.584 176.300 -0.127 0.000 1.126 123 R CA 1.326 57.376 56.100 -0.083 0.000 0.963 123 R CB -0.385 29.844 30.300 -0.118 0.000 0.858 123 R HN 0.508 nan 8.270 nan 0.000 0.435 124 R N -0.501 119.868 120.500 -0.217 0.000 2.073 124 R HA -0.099 4.220 4.340 -0.036 0.000 0.234 124 R C 1.556 177.818 176.300 -0.063 0.000 1.134 124 R CA 1.443 57.422 56.100 -0.201 0.000 0.952 124 R CB -0.157 29.951 30.300 -0.321 0.000 0.850 124 R HN 0.532 nan 8.270 nan 0.000 0.433 125 G N 0.861 109.662 108.800 0.001 0.000 2.194 125 G HA2 -0.240 3.699 3.960 -0.036 0.000 0.236 125 G HA3 -0.240 3.699 3.960 -0.036 0.000 0.236 125 G C 0.421 175.350 174.900 0.048 0.000 0.987 125 G CA 0.489 45.607 45.100 0.029 0.000 0.635 125 G HN 0.529 nan 8.290 nan 0.000 0.520 126 D N 0.240 120.697 120.400 0.094 0.000 2.355 126 D HA 0.195 4.813 4.640 -0.036 0.000 0.218 126 D C 1.043 177.379 176.300 0.060 0.000 1.004 126 D CA 0.415 54.471 54.000 0.093 0.000 0.880 126 D CB 0.273 41.151 40.800 0.130 0.000 0.911 126 D HN 0.530 nan 8.370 nan 0.000 0.528 127 I N 0.458 121.073 120.570 0.075 0.000 2.569 127 I HA 0.330 4.479 4.170 -0.036 0.000 0.290 127 I C 0.852 176.820 176.117 -0.248 0.000 1.088 127 I CA -0.857 60.328 61.300 -0.191 0.000 1.047 127 I CB 2.598 40.390 38.000 -0.346 0.000 1.237 127 I HN -0.150 nan 8.210 nan 0.000 0.421 128 R N 3.962 124.218 120.500 -0.408 0.000 2.507 128 R HA 0.337 4.656 4.340 -0.036 0.000 0.230 128 R C 0.519 176.563 176.300 -0.426 0.000 0.897 128 R CA -0.363 55.572 56.100 -0.276 0.000 1.006 128 R CB 0.858 31.081 30.300 -0.128 0.000 1.341 128 R HN 0.498 nan 8.270 nan 0.000 0.604 129 R N 1.115 121.231 120.500 -0.640 0.000 2.360 129 R HA 0.352 4.670 4.340 -0.036 0.000 0.318 129 R C -1.696 174.173 176.300 -0.719 0.000 0.950 129 R CA -0.487 55.327 56.100 -0.477 0.000 0.837 129 R CB 0.808 30.928 30.300 -0.299 0.000 1.165 129 R HN -0.073 nan 8.270 nan 0.000 0.458 130 F N 3.872 123.740 119.950 -0.137 0.000 2.444 130 F HA 0.422 4.928 4.527 -0.035 0.000 0.342 130 F C -0.162 175.705 175.800 0.111 0.000 1.121 130 F CA -0.838 57.118 58.000 -0.073 0.000 0.997 130 F CB 2.017 41.037 39.000 0.033 0.000 1.130 130 F HN 0.045 nan 8.300 nan 0.000 0.454 131 V N 4.983 124.990 119.914 0.154 0.000 2.604 131 V HA 0.477 4.575 4.120 -0.036 0.000 0.305 131 V C -0.219 176.044 176.094 0.282 0.000 1.043 131 V CA -0.818 61.605 62.300 0.205 0.000 0.888 131 V CB 2.218 33.971 31.823 -0.117 0.000 0.995 131 V HN 0.567 nan 8.190 nan 0.000 0.429 132 I N 4.325 125.061 120.570 0.276 0.000 2.382 132 I HA 0.443 4.592 4.170 -0.036 0.000 0.286 132 I C -0.218 176.059 176.117 0.267 0.000 1.002 132 I CA -0.480 60.911 61.300 0.153 0.000 1.135 132 I CB 1.573 39.456 38.000 -0.195 0.000 1.288 132 I HN 0.499 nan 8.210 nan 0.000 0.448 133 K N 6.350 126.903 120.400 0.254 0.000 2.265 133 K HA 0.654 4.953 4.320 -0.036 0.000 0.267 133 K C -1.012 175.696 176.600 0.180 0.000 0.994 133 K CA -0.539 55.879 56.287 0.218 0.000 0.860 133 K CB 1.572 34.182 32.500 0.184 0.000 1.099 133 K HN 0.737 nan 8.250 nan 0.000 0.448 134 C N 0.301 119.710 119.300 0.183 0.000 3.086 134 C HA 0.525 4.964 4.460 -0.036 0.000 0.311 134 C C -0.269 174.792 174.990 0.118 0.000 1.260 134 C CA -1.475 57.626 59.018 0.139 0.000 1.426 134 C CB 1.170 28.996 27.740 0.144 0.000 1.826 134 C HN 0.854 nan 8.230 nan 0.000 0.474 135 R N 1.445 121.988 120.500 0.073 0.000 2.698 135 R HA 0.201 4.520 4.340 -0.036 0.000 0.266 135 R C 1.208 177.549 176.300 0.069 0.000 1.026 135 R CA 0.036 56.170 56.100 0.056 0.000 1.102 135 R CB 0.605 30.894 30.300 -0.019 0.000 0.978 135 R HN 0.710 nan 8.270 nan 0.000 0.436 136 V N 2.017 121.975 119.914 0.074 0.000 2.392 136 V HA -0.252 3.847 4.120 -0.036 0.000 0.249 136 V C 1.555 177.684 176.094 0.057 0.000 1.059 136 V CA 2.321 64.665 62.300 0.072 0.000 1.051 136 V CB -0.583 31.278 31.823 0.064 0.000 0.658 136 V HN 0.868 nan 8.190 nan 0.000 0.455 137 D N -0.844 119.575 120.400 0.032 0.000 2.328 137 D HA -0.062 4.556 4.640 -0.036 0.000 0.226 137 D C 0.725 177.018 176.300 -0.012 0.000 1.066 137 D CA -0.044 53.960 54.000 0.006 0.000 0.861 137 D CB -0.737 40.056 40.800 -0.011 0.000 0.912 137 D HN 0.377 nan 8.370 nan 0.000 0.521 138 N N 1.593 120.294 118.700 0.003 0.000 2.602 138 N HA -0.009 4.710 4.740 -0.036 0.000 0.238 138 N C 0.778 176.303 175.510 0.025 0.000 1.084 138 N CA -0.028 53.021 53.050 -0.001 0.000 0.952 138 N CB 0.941 39.431 38.487 0.005 0.000 1.244 138 N HN 0.227 nan 8.380 nan 0.000 0.512 139 Q N 2.956 122.766 119.800 0.016 0.000 2.096 139 Q HA -0.155 4.163 4.340 -0.036 0.000 0.204 139 Q C 1.480 177.498 176.000 0.029 0.000 0.982 139 Q CA 1.900 57.718 55.803 0.024 0.000 0.850 139 Q CB 0.113 28.860 28.738 0.015 0.000 0.901 139 Q HN 0.733 nan 8.270 nan 0.000 0.422 140 A N -0.255 122.588 122.820 0.039 0.000 1.855 140 A HA -0.154 4.145 4.320 -0.036 0.000 0.215 140 A C 2.243 179.882 177.584 0.092 0.000 1.191 140 A CA 1.753 53.833 52.037 0.071 0.000 0.613 140 A CB -0.712 18.350 19.000 0.104 0.000 0.829 140 A HN 0.386 nan 8.150 nan 0.000 0.442 141 S N 0.457 116.224 115.700 0.111 0.000 2.382 141 S HA -0.144 4.305 4.470 -0.036 0.000 0.228 141 S C 1.902 176.478 174.600 -0.039 0.000 1.027 141 S CA 1.158 59.425 58.200 0.112 0.000 0.991 141 S CB -0.479 62.801 63.200 0.133 0.000 0.823 141 S HN 0.629 nan 8.310 nan 0.000 0.469 142 N N 1.661 120.358 118.700 -0.006 0.000 2.166 142 N HA -0.053 4.666 4.740 -0.036 0.000 0.186 142 N C 1.894 177.319 175.510 -0.142 0.000 1.019 142 N CA 1.241 54.264 53.050 -0.046 0.000 0.856 142 N CB -0.339 38.208 38.487 0.101 0.000 0.993 142 N HN 0.420 nan 8.380 nan 0.000 0.426 143 A N 0.941 123.714 122.820 -0.077 0.000 1.930 143 A HA -0.048 4.250 4.320 -0.036 0.000 0.217 143 A C 2.550 180.040 177.584 -0.157 0.000 1.175 143 A CA 0.963 52.948 52.037 -0.087 0.000 0.627 143 A CB -0.639 18.338 19.000 -0.038 0.000 0.815 143 A HN 0.086 nan 8.150 nan 0.000 0.443 144 V N -0.071 119.730 119.914 -0.188 0.000 2.295 144 V HA -0.267 3.831 4.120 -0.036 0.000 0.246 144 V C 3.079 178.954 176.094 -0.365 0.000 1.049 144 V CA 1.963 64.101 62.300 -0.270 0.000 1.024 144 V CB -1.245 30.372 31.823 -0.344 0.000 0.648 144 V HN 0.617 nan 8.190 nan 0.000 0.447 145 A N -0.018 122.482 122.820 -0.534 0.000 1.883 145 A HA -0.262 4.037 4.320 -0.036 0.000 0.217 145 A C 2.372 179.716 177.584 -0.400 0.000 1.186 145 A CA 2.102 53.659 52.037 -0.800 0.000 0.624 145 A CB -0.516 17.567 19.000 -1.529 0.000 0.822 145 A HN 0.530 nan 8.150 nan 0.000 0.444 146 R N -1.155 119.151 120.500 -0.324 0.000 2.075 146 R HA -0.014 4.305 4.340 -0.036 0.000 0.232 146 R C 2.273 178.490 176.300 -0.138 0.000 1.126 146 R CA 1.029 57.057 56.100 -0.120 0.000 0.963 146 R CB -0.263 30.009 30.300 -0.046 0.000 0.858 146 R HN 0.354 nan 8.270 nan 0.000 0.435 147 R N 0.643 121.034 120.500 -0.182 0.000 2.189 147 R HA -0.010 4.308 4.340 -0.036 0.000 0.223 147 R C 0.731 176.755 176.300 -0.460 0.000 1.092 147 R CA 0.767 56.726 56.100 -0.235 0.000 0.989 147 R CB -0.210 29.991 30.300 -0.165 0.000 0.876 147 R HN 0.343 nan 8.270 nan 0.000 0.457 148 N N 0.641 119.143 118.700 -0.329 0.000 2.273 148 N HA 0.008 4.726 4.740 -0.036 0.000 0.231 148 N C -0.665 174.745 175.510 -0.167 0.000 1.134 148 N CA -0.050 52.837 53.050 -0.272 0.000 0.856 148 N CB 0.316 38.841 38.487 0.063 0.000 1.068 148 N HN 0.253 nan 8.380 nan 0.000 0.510 149 H N -0.949 118.201 119.070 0.133 0.000 2.791 149 H HA -0.166 4.368 4.556 -0.036 0.000 0.302 149 H C -0.426 174.943 175.328 0.069 0.000 1.198 149 H CA 0.586 56.678 56.048 0.074 0.000 1.145 149 H CB -2.447 27.313 29.762 -0.003 0.000 1.385 149 H HN 0.200 nan 8.280 nan 0.000 0.409 150 F N 0.830 120.804 119.950 0.039 0.000 2.382 150 F HA 0.278 4.783 4.527 -0.038 0.000 0.331 150 F C 1.411 177.336 175.800 0.208 0.000 1.121 150 F CA 0.151 58.218 58.000 0.111 0.000 1.183 150 F CB 1.081 40.114 39.000 0.055 0.000 1.207 150 F HN -0.128 nan 8.300 nan 0.000 0.555 151 T N 4.125 118.896 114.554 0.362 0.000 2.795 151 T HA 0.329 4.657 4.350 -0.036 0.000 0.282 151 T C -0.690 174.202 174.700 0.321 0.000 0.980 151 T CA -0.502 61.768 62.100 0.283 0.000 1.012 151 T CB 0.915 69.875 68.868 0.152 0.000 0.936 151 T HN 0.349 nan 8.240 nan 0.000 0.457 152 L N 4.010 125.362 121.223 0.214 0.000 2.385 152 L HA 0.246 4.565 4.340 -0.036 0.000 0.281 152 L C 1.105 177.943 176.870 -0.053 0.000 1.106 152 L CA 0.580 55.347 54.840 -0.121 0.000 0.856 152 L CB 0.032 41.953 42.059 -0.230 0.000 1.186 152 L HN 0.699 nan 8.230 nan 0.000 0.453 153 E N 3.551 123.720 120.200 -0.052 0.000 2.318 153 E HA 0.301 4.630 4.350 -0.036 0.000 0.193 153 E C 0.580 177.161 176.600 -0.031 0.000 0.998 153 E CA 0.439 56.834 56.400 -0.009 0.000 0.859 153 E CB 0.371 30.090 29.700 0.031 0.000 0.812 153 E HN 0.879 nan 8.360 nan 0.000 0.492 154 G N -0.268 108.485 108.800 -0.078 0.000 2.322 154 G HA2 0.197 4.136 3.960 -0.036 0.000 0.295 154 G HA3 0.197 4.136 3.960 -0.036 0.000 0.295 154 G C -1.974 172.879 174.900 -0.078 0.000 1.369 154 G CA -0.679 44.387 45.100 -0.057 0.000 0.821 154 G HN 0.065 nan 8.290 nan 0.000 0.536 155 C N 1.124 120.398 119.300 -0.042 0.000 2.346 155 C HA 0.771 5.210 4.460 -0.036 0.000 0.326 155 C C 0.229 175.218 174.990 -0.001 0.000 1.224 155 C CA -0.611 58.390 59.018 -0.028 0.000 1.408 155 C CB -0.658 27.069 27.740 -0.021 0.000 2.089 155 C HN 0.634 nan 8.230 nan 0.000 0.456 156 M N 5.521 125.129 119.600 0.013 0.000 2.105 156 M HA 0.276 4.734 4.480 -0.036 0.000 0.350 156 M C 0.185 176.505 176.300 0.033 0.000 1.308 156 M CA 0.199 55.513 55.300 0.024 0.000 1.108 156 M CB 0.760 33.380 32.600 0.033 0.000 1.622 156 M HN 0.581 nan 8.290 nan 0.000 0.468 157 K N 3.462 123.877 120.400 0.024 0.000 2.416 157 K HA 0.013 4.311 4.320 -0.036 0.000 0.283 157 K C -0.119 176.505 176.600 0.039 0.000 1.037 157 K CA 0.423 56.726 56.287 0.027 0.000 0.995 157 K CB 0.375 32.882 32.500 0.011 0.000 0.938 157 K HN 0.679 nan 8.250 nan 0.000 0.475 158 Q N 1.172 121.010 119.800 0.062 0.000 2.434 158 Q HA -0.279 4.039 4.340 -0.036 0.000 0.299 158 Q C 0.290 176.373 176.000 0.139 0.000 1.286 158 Q CA 0.606 56.469 55.803 0.101 0.000 0.872 158 Q CB -1.421 27.349 28.738 0.053 0.000 1.193 158 Q HN 0.755 nan 8.270 nan 0.000 0.466 159 A N 0.211 123.109 122.820 0.130 0.000 2.132 159 A HA 0.054 4.353 4.320 -0.036 0.000 0.213 159 A C 0.694 178.384 177.584 0.176 0.000 1.154 159 A CA 0.771 52.884 52.037 0.126 0.000 0.753 159 A CB 0.408 19.457 19.000 0.082 0.000 0.826 159 A HN 0.393 nan 8.150 nan 0.000 0.469 160 E N -0.688 119.640 120.200 0.214 0.000 2.216 160 E HA 0.408 4.737 4.350 -0.036 0.000 0.260 160 E C -1.686 175.062 176.600 0.247 0.000 0.880 160 E CA -0.833 55.694 56.400 0.210 0.000 0.765 160 E CB 0.831 30.622 29.700 0.150 0.000 1.174 160 E HN 0.303 nan 8.360 nan 0.000 0.417 161 Y N 5.833 126.176 120.300 0.070 0.000 2.335 161 Y HA 0.418 4.947 4.550 -0.036 0.000 0.331 161 Y C -1.131 174.737 175.900 -0.054 0.000 1.094 161 Y CA -0.201 57.801 58.100 -0.163 0.000 1.253 161 Y CB 0.632 38.937 38.460 -0.259 0.000 1.203 161 Y HN 0.457 nan 8.280 nan 0.000 0.508 162 L N 6.849 127.767 121.223 -0.508 0.000 2.641 162 L HA 0.231 4.550 4.340 -0.036 0.000 0.261 162 L C -0.845 175.777 176.870 -0.413 0.000 0.926 162 L CA -0.477 54.164 54.840 -0.332 0.000 0.917 162 L CB 1.530 43.495 42.059 -0.156 0.000 1.361 162 L HN 1.017 nan 8.230 nan 0.000 0.417 163 N N 3.651 122.127 118.700 -0.372 0.000 2.714 163 N HA -0.209 4.509 4.740 -0.036 0.000 0.253 163 N C 0.986 176.294 175.510 -0.336 0.000 1.024 163 N CA 1.002 53.895 53.050 -0.262 0.000 0.726 163 N CB -0.702 37.699 38.487 -0.143 0.000 0.908 163 N HN 1.181 nan 8.380 nan 0.000 0.542 164 G N -1.347 107.102 108.800 -0.586 0.000 2.212 164 G HA2 -0.302 3.636 3.960 -0.036 0.000 0.266 164 G HA3 -0.302 3.636 3.960 -0.036 0.000 0.266 164 G C -0.289 174.346 174.900 -0.442 0.000 0.978 164 G CA 0.765 45.635 45.100 -0.383 0.000 0.632 164 G HN 0.559 nan 8.290 nan 0.000 0.537 165 D N -1.032 118.966 120.400 -0.670 0.000 2.477 165 D HA 0.598 5.217 4.640 -0.036 0.000 0.234 165 D C -0.751 175.080 176.300 -0.782 0.000 1.048 165 D CA -0.431 53.244 54.000 -0.542 0.000 0.959 165 D CB 1.007 41.526 40.800 -0.468 0.000 1.408 165 D HN 0.126 nan 8.370 nan 0.000 0.496 166 Y N 0.606 120.739 120.300 -0.279 0.000 2.331 166 Y HA 0.252 4.779 4.550 -0.039 0.000 0.338 166 Y C 0.659 176.362 175.900 -0.329 0.000 0.976 166 Y CA -0.560 57.459 58.100 -0.136 0.000 1.137 166 Y CB 1.045 39.518 38.460 0.021 0.000 1.172 166 Y HN 0.120 nan 8.280 nan 0.000 0.478 167 H N 1.692 120.820 119.070 0.097 0.000 2.479 167 H HA 0.215 4.748 4.556 -0.037 0.000 0.335 167 H C -0.793 174.577 175.328 0.069 0.000 1.142 167 H CA -0.909 55.172 56.048 0.054 0.000 1.234 167 H CB 1.509 31.274 29.762 0.005 0.000 1.503 167 H HN 0.630 nan 8.280 nan 0.000 0.510 168 D N 1.149 121.643 120.400 0.156 0.000 2.399 168 D HA 0.179 4.797 4.640 -0.036 0.000 0.241 168 D C -0.259 176.106 176.300 0.109 0.000 1.133 168 D CA 0.031 54.094 54.000 0.104 0.000 0.890 168 D CB 1.125 41.969 40.800 0.073 0.000 1.201 168 D HN 0.079 nan 8.370 nan 0.000 0.432 169 V N 2.921 122.884 119.914 0.081 0.000 2.577 169 V HA 0.253 4.351 4.120 -0.036 0.000 0.303 169 V C -0.127 175.992 176.094 0.042 0.000 1.042 169 V CA -1.032 61.314 62.300 0.077 0.000 0.872 169 V CB 1.930 33.804 31.823 0.084 0.000 0.998 169 V HN 0.405 nan 8.190 nan 0.000 0.423 170 N N 3.936 122.657 118.700 0.035 0.000 2.514 170 N HA 0.446 5.164 4.740 -0.036 0.000 0.277 170 N C -0.527 174.951 175.510 -0.052 0.000 1.126 170 N CA -0.166 52.835 53.050 -0.082 0.000 0.978 170 N CB 1.611 40.000 38.487 -0.162 0.000 1.106 170 N HN 0.751 nan 8.380 nan 0.000 0.461 171 M N 3.138 122.664 119.600 -0.123 0.000 2.167 171 M HA 0.346 4.804 4.480 -0.036 0.000 0.333 171 M C -1.698 174.562 176.300 -0.066 0.000 1.030 171 M CA -0.608 54.698 55.300 0.010 0.000 0.963 171 M CB 0.621 33.257 32.600 0.060 0.000 1.589 171 M HN 0.404 nan 8.290 nan 0.000 0.431 172 Y N 2.954 123.343 120.300 0.148 0.000 2.468 172 Y HA 0.839 5.366 4.550 -0.038 0.000 0.342 172 Y C -0.190 175.915 175.900 0.342 0.000 1.021 172 Y CA -0.628 57.602 58.100 0.217 0.000 1.079 172 Y CB 2.266 40.831 38.460 0.175 0.000 1.226 172 Y HN 0.770 nan 8.280 nan 0.000 0.460 173 A N 2.865 126.002 122.820 0.529 0.000 2.539 173 A HA 0.882 5.180 4.320 -0.036 0.000 0.296 173 A C -1.490 176.173 177.584 0.132 0.000 1.073 173 A CA -0.912 51.350 52.037 0.375 0.000 0.700 173 A CB 2.001 21.099 19.000 0.163 0.000 1.296 173 A HN 0.790 nan 8.150 nan 0.000 0.405 174 R N 1.588 122.018 120.500 -0.117 0.000 2.575 174 R HA 0.617 4.935 4.340 -0.036 0.000 0.293 174 R C -1.538 174.742 176.300 -0.033 0.000 0.983 174 R CA -0.582 55.346 56.100 -0.287 0.000 0.887 174 R CB 1.088 30.874 30.300 -0.857 0.000 1.184 174 R HN 0.620 nan 8.270 nan 0.000 0.445 175 I N 6.188 126.749 120.570 -0.015 0.000 2.377 175 I HA 0.387 4.536 4.170 -0.036 0.000 0.293 175 I C -0.127 176.025 176.117 0.059 0.000 0.987 175 I CA -0.652 60.661 61.300 0.022 0.000 1.185 175 I CB 1.623 39.616 38.000 -0.012 0.000 1.341 175 I HN 0.635 nan 8.210 nan 0.000 0.455 176 I N 5.474 126.127 120.570 0.137 0.000 2.517 176 I HA 0.332 4.480 4.170 -0.036 0.000 0.280 176 I C -0.487 175.692 176.117 0.103 0.000 1.061 176 I CA -0.018 61.357 61.300 0.125 0.000 1.091 176 I CB 1.599 39.706 38.000 0.179 0.000 1.205 176 I HN 0.530 nan 8.210 nan 0.000 0.459 177 D N 3.730 124.157 120.400 0.045 0.000 4.512 177 D HA 0.515 5.133 4.640 -0.036 0.000 0.329 177 D C -0.626 175.681 176.300 0.011 0.000 1.683 177 D CA -0.040 53.975 54.000 0.025 0.000 0.980 177 D CB 0.762 41.565 40.800 0.005 0.000 1.476 177 D HN 0.362 nan 8.370 nan 0.000 0.668 178 A N 0.307 123.128 122.820 0.002 0.000 2.313 178 A HA 0.436 4.734 4.320 -0.036 0.000 0.261 178 A C 0.043 177.625 177.584 -0.003 0.000 1.090 178 A CA -0.084 51.952 52.037 -0.002 0.000 0.807 178 A CB -0.093 18.904 19.000 -0.004 0.000 1.055 178 A HN 0.432 nan 8.150 nan 0.000 0.492 179 D N 0.000 120.397 120.400 -0.005 0.000 6.856 179 D HA 0.000 4.618 4.640 -0.036 0.000 0.175 179 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 179 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683