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 2eck_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 2 R N 4.391 124.945 120.500 0.090 0.000 2.532 2 R HA 0.790 nan 4.340 nan 0.000 0.295 2 R C -1.083 175.311 176.300 0.156 0.000 0.968 2 R CA -1.245 55.013 56.100 0.264 0.000 0.916 2 R CB 2.235 32.774 30.300 0.398 0.000 1.124 2 R HN 0.286 8.925 8.270 0.086 -0.318 0.463 3 I N 1.774 122.410 120.570 0.109 0.000 2.802 3 I HA 0.533 nan 4.170 nan 0.000 0.298 3 I C -1.913 174.160 176.117 -0.074 0.000 1.176 3 I CA -0.767 60.530 61.300 -0.005 0.000 1.025 3 I CB 4.975 42.921 38.000 -0.091 0.000 1.243 3 I HN 0.289 8.605 8.210 0.177 0.000 0.424 4 I N 2.948 123.457 120.570 -0.102 0.000 2.465 4 I HA 0.618 nan 4.170 nan 0.000 0.291 4 I C -1.497 174.538 176.117 -0.138 0.000 1.014 4 I CA -1.273 59.925 61.300 -0.170 0.000 1.093 4 I CB 2.653 40.473 38.000 -0.300 0.000 1.267 4 I HN -0.020 8.147 8.210 -0.072 0.000 0.431 5 L N 6.045 127.185 121.223 -0.140 0.000 2.295 5 L HA 0.763 nan 4.340 nan 0.000 0.285 5 L C -1.691 175.098 176.870 -0.136 0.000 1.035 5 L CA -0.893 53.855 54.840 -0.153 0.000 0.806 5 L CB 1.126 43.013 42.059 -0.286 0.000 1.214 5 L HN 0.245 8.386 8.230 -0.148 0.000 0.426 6 L N 4.879 126.068 121.223 -0.056 0.000 2.446 6 L HA 0.441 nan 4.340 nan 0.000 0.268 6 L C -2.263 174.667 176.870 0.101 0.000 0.975 6 L CA -0.932 53.923 54.840 0.025 0.000 0.848 6 L CB 2.934 45.026 42.059 0.055 0.000 1.225 6 L HN 0.203 8.448 8.230 0.024 0.000 0.410 7 G N 2.280 111.120 108.800 0.066 0.000 2.547 7 G HA2 0.254 nan 3.960 nan 0.000 0.291 7 G HA3 0.254 nan 3.960 nan 0.000 0.291 7 G C -2.190 172.549 174.900 -0.268 0.000 1.471 7 G CA -0.107 45.003 45.100 0.018 0.000 0.798 7 G HN -0.363 7.960 8.290 0.054 0.000 0.504 8 A N -0.469 121.976 122.820 -0.625 0.000 2.475 8 A HA 0.166 nan 4.320 nan 0.000 0.239 8 A C -1.955 175.338 177.584 -0.483 0.000 1.087 8 A CA -1.584 49.792 52.037 -1.102 0.000 0.779 8 A CB -0.628 17.878 19.000 -0.824 0.000 1.036 8 A HN 0.455 8.378 8.150 -0.380 0.000 0.506 9 P HA -0.068 nan 4.420 nan 0.000 0.271 9 P C -0.123 177.104 177.300 -0.122 0.000 1.220 9 P CA 1.221 64.213 63.100 -0.180 0.000 0.768 9 P CB 0.059 31.685 31.700 -0.124 0.000 0.848 10 G N 2.904 111.660 108.800 -0.073 0.000 2.159 10 G HA2 -0.328 nan 3.960 nan 0.000 0.256 10 G HA3 -0.328 nan 3.960 nan 0.000 0.256 10 G C 0.330 175.220 174.900 -0.016 0.000 0.977 10 G CA 0.584 45.673 45.100 -0.018 0.000 0.652 10 G HN 0.275 8.519 8.290 -0.077 0.000 0.531 11 A N -0.193 122.594 122.820 -0.055 0.000 2.239 11 A HA 0.002 nan 4.320 nan 0.000 0.209 11 A C 0.166 177.796 177.584 0.077 0.000 1.171 11 A CA 0.776 52.815 52.037 0.004 0.000 0.768 11 A CB -0.343 18.655 19.000 -0.003 0.000 0.790 11 A HN -0.737 7.291 8.150 -0.105 0.059 0.478 12 G N -3.058 105.751 108.800 0.015 0.000 2.248 12 G HA2 -0.378 nan 3.960 nan 0.000 0.263 12 G HA3 -0.378 nan 3.960 nan 0.000 0.263 12 G C 0.648 175.489 174.900 -0.099 0.000 1.082 12 G CA 0.260 45.389 45.100 0.049 0.000 0.863 12 G HN 0.084 8.273 8.290 -0.015 0.092 0.495 13 K N 0.029 120.235 120.400 -0.323 0.000 2.067 13 K HA -0.179 nan 4.320 nan 0.000 0.203 13 K C 1.798 178.229 176.600 -0.282 0.000 1.048 13 K CA 2.398 58.313 56.287 -0.620 0.000 0.954 13 K CB -0.179 31.997 32.500 -0.540 0.000 0.737 13 K HN 0.158 8.273 8.250 -0.225 0.000 0.444 14 G N -1.122 107.592 108.800 -0.143 0.000 2.433 14 G HA2 -0.281 nan 3.960 nan 0.000 0.216 14 G HA3 -0.281 nan 3.960 nan 0.000 0.216 14 G C 1.135 176.044 174.900 0.016 0.000 1.186 14 G CA 1.974 47.041 45.100 -0.056 0.000 0.779 14 G HN 0.403 8.608 8.290 -0.142 0.000 0.543 15 T N 3.973 118.558 114.554 0.052 0.000 2.653 15 T HA -0.394 nan 4.350 nan 0.000 0.268 15 T C 2.435 177.227 174.700 0.153 0.000 1.035 15 T CA 4.500 66.670 62.100 0.118 0.000 1.154 15 T CB -0.641 68.307 68.868 0.134 0.000 0.862 15 T HN -0.063 8.196 8.240 0.031 0.000 0.441 16 Q N -1.179 118.718 119.800 0.161 0.000 2.297 16 Q HA -0.149 nan 4.340 nan 0.000 0.204 16 Q C 1.804 177.943 176.000 0.231 0.000 0.962 16 Q CA 2.169 58.134 55.803 0.269 0.000 0.879 16 Q CB -0.593 28.390 28.738 0.408 0.000 0.947 16 Q HN -0.477 7.865 8.270 0.111 -0.005 0.462 17 A N 0.211 123.087 122.820 0.092 0.000 1.883 17 A HA -0.330 nan 4.320 nan 0.000 0.217 17 A C 2.343 179.968 177.584 0.069 0.000 1.186 17 A CA 3.030 55.091 52.037 0.041 0.000 0.624 17 A CB -0.997 17.992 19.000 -0.018 0.000 0.822 17 A HN -0.773 7.235 8.150 0.041 0.167 0.444 18 Q N -1.216 118.645 119.800 0.102 0.000 2.014 18 Q HA -0.431 nan 4.340 nan 0.000 0.207 18 Q C 2.088 178.168 176.000 0.133 0.000 0.993 18 Q CA 2.911 58.781 55.803 0.111 0.000 0.850 18 Q CB -0.159 28.665 28.738 0.142 0.000 0.916 18 Q HN -0.478 7.854 8.270 0.104 0.000 0.417 19 F N 0.430 120.435 119.950 0.091 0.000 2.043 19 F HA -0.431 nan 4.527 nan 0.000 0.297 19 F C 1.465 177.361 175.800 0.160 0.000 1.118 19 F CA 2.885 60.949 58.000 0.108 0.000 1.202 19 F CB -0.149 38.918 39.000 0.111 0.000 0.965 19 F HN -0.948 7.561 8.300 0.348 0.000 0.482 20 I N -1.848 118.444 120.570 -0.464 0.000 2.264 20 I HA -0.691 nan 4.170 nan 0.000 0.248 20 I C 1.848 177.909 176.117 -0.093 0.000 1.111 20 I CA 3.607 64.660 61.300 -0.412 0.000 1.382 20 I CB -0.428 37.436 38.000 -0.227 0.000 1.060 20 I HN -0.648 7.551 8.210 -0.019 0.000 0.418 21 M N 0.599 120.153 119.600 -0.077 0.000 2.084 21 M HA -0.523 nan 4.480 nan 0.000 0.259 21 M C 1.667 177.945 176.300 -0.036 0.000 1.072 21 M CA 4.351 59.637 55.300 -0.023 0.000 1.107 21 M CB 0.052 32.651 32.600 -0.002 0.000 1.299 21 M HN -0.392 7.753 8.290 -0.067 0.104 0.413 22 E N -2.187 117.981 120.200 -0.053 0.000 2.204 22 E HA -0.292 nan 4.350 nan 0.000 0.194 22 E C 1.963 178.488 176.600 -0.125 0.000 0.989 22 E CA 2.493 58.861 56.400 -0.052 0.000 0.824 22 E CB -0.401 29.299 29.700 0.000 0.000 0.756 22 E HN -0.267 8.070 8.360 -0.039 0.000 0.477 23 K N -2.622 117.624 120.400 -0.257 0.000 2.323 23 K HA -0.042 nan 4.320 nan 0.000 0.197 23 K C 0.813 177.012 176.600 -0.669 0.000 1.043 23 K CA 1.324 57.329 56.287 -0.470 0.000 0.997 23 K CB 1.150 33.227 32.500 -0.705 0.000 0.807 23 K HN -0.306 7.644 8.250 -0.285 0.128 0.497 24 Y N -4.080 116.096 120.300 -0.206 0.000 2.426 24 Y HA 0.080 nan 4.550 nan 0.000 0.249 24 Y C 0.828 176.669 175.900 -0.099 0.000 1.103 24 Y CA 0.109 58.122 58.100 -0.145 0.000 1.256 24 Y CB 1.580 39.938 38.460 -0.170 0.000 1.208 24 Y HN -0.257 8.000 8.280 -0.037 0.000 0.519 25 G N -0.013 108.801 108.800 0.022 0.000 2.729 25 G HA2 -0.386 nan 3.960 nan 0.000 0.216 25 G HA3 -0.386 nan 3.960 nan 0.000 0.216 25 G C -0.450 174.464 174.900 0.022 0.000 1.252 25 G CA 0.173 45.279 45.100 0.009 0.000 0.751 25 G HN 0.188 8.382 8.290 -0.005 0.093 0.527 26 I N 0.770 121.363 120.570 0.038 0.000 3.076 26 I HA -0.112 nan 4.170 nan 0.000 0.321 26 I C -1.865 174.278 176.117 0.043 0.000 1.216 26 I CA -0.574 60.751 61.300 0.042 0.000 1.460 26 I CB -0.360 37.669 38.000 0.048 0.000 1.313 26 I HN -0.721 7.446 8.210 0.056 0.077 0.546 27 P HA -0.044 nan 4.420 nan 0.000 0.271 27 P C -1.650 175.676 177.300 0.043 0.000 1.218 27 P CA -0.547 62.580 63.100 0.046 0.000 0.780 27 P CB 0.927 32.657 31.700 0.052 0.000 0.901 28 Q N 0.994 120.801 119.800 0.012 0.000 2.349 28 Q HA 0.285 nan 4.340 nan 0.000 0.254 28 Q C -0.501 175.479 176.000 -0.033 0.000 0.980 28 Q CA -0.943 54.851 55.803 -0.014 0.000 0.924 28 Q CB 0.514 29.243 28.738 -0.015 0.000 1.209 28 Q HN 0.236 8.512 8.270 0.011 0.000 0.445 29 I N 9.436 129.966 120.570 -0.067 0.000 2.282 29 I HA 0.112 nan 4.170 nan 0.000 0.290 29 I C -1.752 174.302 176.117 -0.105 0.000 1.090 29 I CA -0.598 60.644 61.300 -0.097 0.000 1.231 29 I CB 0.007 37.917 38.000 -0.150 0.000 1.434 29 I HN 0.967 9.021 8.210 -0.082 0.107 0.487 30 S N 7.003 122.655 115.700 -0.079 0.000 2.461 30 S HA 0.443 nan 4.470 nan 0.000 0.322 30 S C 1.120 175.682 174.600 -0.064 0.000 1.063 30 S CA -2.560 55.600 58.200 -0.067 0.000 1.120 30 S CB 0.969 64.135 63.200 -0.056 0.000 0.968 30 S HN 0.138 8.407 8.310 -0.069 0.000 0.467 31 T N 4.786 119.307 114.554 -0.056 0.000 2.665 31 T HA -0.241 nan 4.350 nan 0.000 0.268 31 T C 1.701 176.380 174.700 -0.035 0.000 1.035 31 T CA 3.871 65.941 62.100 -0.051 0.000 1.151 31 T CB -0.420 68.445 68.868 -0.005 0.000 0.862 31 T HN 0.248 8.463 8.240 -0.042 0.000 0.438 32 G N 0.861 109.646 108.800 -0.025 0.000 2.432 32 G HA2 -0.299 nan 3.960 nan 0.000 0.219 32 G HA3 -0.299 nan 3.960 nan 0.000 0.219 32 G C 0.850 175.728 174.900 -0.036 0.000 1.135 32 G CA 1.961 47.046 45.100 -0.025 0.000 0.767 32 G HN 0.407 8.684 8.290 -0.021 0.000 0.550 33 D N 2.914 123.287 120.400 -0.044 0.000 2.077 33 D HA -0.183 nan 4.640 nan 0.000 0.196 33 D C 2.271 178.541 176.300 -0.051 0.000 0.986 33 D CA 3.148 57.117 54.000 -0.051 0.000 0.829 33 D CB -0.294 40.473 40.800 -0.054 0.000 0.983 33 D HN -0.788 7.444 8.370 -0.045 0.111 0.453 34 M N -0.540 119.029 119.600 -0.052 0.000 2.144 34 M HA -0.467 nan 4.480 nan 0.000 0.260 34 M C 2.558 178.832 176.300 -0.044 0.000 1.067 34 M CA 4.208 59.477 55.300 -0.052 0.000 1.095 34 M CB -0.147 32.416 32.600 -0.062 0.000 1.365 34 M HN -0.044 8.213 8.290 -0.056 0.000 0.406 35 L N -1.687 119.512 121.223 -0.039 0.000 2.017 35 L HA -0.445 nan 4.340 nan 0.000 0.208 35 L C 2.145 178.997 176.870 -0.031 0.000 1.073 35 L CA 3.170 57.992 54.840 -0.030 0.000 0.745 35 L CB -0.856 41.190 42.059 -0.022 0.000 0.894 35 L HN 0.479 8.592 8.230 -0.040 0.093 0.432 36 R N -1.729 118.750 120.500 -0.035 0.000 2.096 36 R HA -0.388 nan 4.340 nan 0.000 0.235 36 R C 2.445 178.720 176.300 -0.041 0.000 1.127 36 R CA 3.397 59.475 56.100 -0.037 0.000 0.968 36 R CB -0.273 30.001 30.300 -0.043 0.000 0.861 36 R HN -0.034 8.140 8.270 -0.037 0.073 0.440 37 A N -0.990 121.802 122.820 -0.045 0.000 1.835 37 A HA -0.219 nan 4.320 nan 0.000 0.215 37 A C 1.764 179.326 177.584 -0.037 0.000 1.199 37 A CA 2.927 54.936 52.037 -0.046 0.000 0.615 37 A CB -0.896 18.075 19.000 -0.048 0.000 0.838 37 A HN 0.105 8.227 8.150 -0.047 0.000 0.444 38 A N -1.797 121.003 122.820 -0.034 0.000 1.903 38 A HA -0.373 nan 4.320 nan 0.000 0.219 38 A C 2.393 179.962 177.584 -0.025 0.000 1.191 38 A CA 3.231 55.251 52.037 -0.028 0.000 0.638 38 A CB -0.684 18.300 19.000 -0.028 0.000 0.823 38 A HN -0.189 7.939 8.150 -0.037 0.000 0.451 39 V N -2.436 117.464 119.914 -0.025 0.000 2.469 39 V HA -0.358 nan 4.120 nan 0.000 0.251 39 V C 0.909 176.990 176.094 -0.022 0.000 1.064 39 V CA 3.520 65.807 62.300 -0.021 0.000 1.066 39 V CB -0.929 30.881 31.823 -0.021 0.000 0.667 39 V HN 0.230 8.295 8.190 -0.027 0.109 0.461 40 K N -2.358 118.026 120.400 -0.026 0.000 2.067 40 K HA -0.086 nan 4.320 nan 0.000 0.203 40 K C 1.698 178.284 176.600 -0.024 0.000 1.048 40 K CA 1.765 58.036 56.287 -0.026 0.000 0.954 40 K CB 0.945 33.425 32.500 -0.034 0.000 0.737 40 K HN -0.413 7.672 8.250 -0.029 0.147 0.444 41 S N -2.806 112.879 115.700 -0.025 0.000 2.607 41 S HA -0.039 nan 4.470 nan 0.000 0.224 41 S C 1.288 175.877 174.600 -0.018 0.000 0.969 41 S CA 0.583 58.770 58.200 -0.022 0.000 0.927 41 S CB 0.572 63.758 63.200 -0.024 0.000 0.772 41 S HN 0.084 8.377 8.310 -0.028 0.000 0.533 42 G N 1.983 110.772 108.800 -0.018 0.000 2.258 42 G HA2 -0.496 nan 3.960 nan 0.000 0.274 42 G HA3 -0.496 nan 3.960 nan 0.000 0.274 42 G C -0.450 174.441 174.900 -0.015 0.000 1.021 42 G CA 0.367 45.458 45.100 -0.015 0.000 0.798 42 G HN -0.291 7.774 8.290 -0.019 0.213 0.507 43 S N -0.531 115.159 115.700 -0.017 0.000 2.559 43 S HA -0.292 nan 4.470 nan 0.000 0.282 43 S C -0.055 174.536 174.600 -0.014 0.000 1.336 43 S CA 0.202 58.392 58.200 -0.016 0.000 1.037 43 S CB 0.854 64.043 63.200 -0.020 0.000 0.853 43 S HN -0.582 7.688 8.310 -0.019 0.028 0.523 44 E N 2.176 122.368 120.200 -0.013 0.000 2.152 44 E HA -0.153 nan 4.350 nan 0.000 0.192 44 E C 0.440 177.033 176.600 -0.011 0.000 0.983 44 E CA 2.248 58.641 56.400 -0.011 0.000 0.818 44 E CB 0.161 29.855 29.700 -0.009 0.000 0.758 44 E HN 0.408 8.761 8.360 -0.013 0.000 0.467 45 L N -1.344 119.871 121.223 -0.014 0.000 2.397 45 L HA 0.033 nan 4.340 nan 0.000 0.263 45 L C -0.625 176.234 176.870 -0.019 0.000 1.136 45 L CA -0.518 54.312 54.840 -0.016 0.000 1.019 45 L CB -0.978 41.070 42.059 -0.018 0.000 1.352 45 L HN -0.491 7.730 8.230 -0.015 0.000 0.420 46 G N 3.655 112.446 108.800 -0.015 0.000 3.211 46 G HA2 -0.131 nan 3.960 nan 0.000 0.202 46 G HA3 -0.131 nan 3.960 nan 0.000 0.202 46 G C 0.373 175.264 174.900 -0.014 0.000 1.035 46 G CA 0.591 45.681 45.100 -0.017 0.000 0.846 46 G HN -0.215 8.242 8.290 -0.012 -0.174 0.464 47 K N 1.950 122.342 120.400 -0.014 0.000 2.286 47 K HA -0.381 nan 4.320 nan 0.000 0.203 47 K C 2.130 178.725 176.600 -0.009 0.000 1.045 47 K CA 2.703 58.983 56.287 -0.012 0.000 0.935 47 K CB -0.615 31.878 32.500 -0.012 0.000 0.737 47 K HN -0.553 7.689 8.250 -0.014 0.000 0.460 48 Q N -0.553 119.242 119.800 -0.007 0.000 2.167 48 Q HA -0.247 nan 4.340 nan 0.000 0.202 48 Q C 1.917 177.915 176.000 -0.004 0.000 0.970 48 Q CA 2.536 58.336 55.803 -0.005 0.000 0.855 48 Q CB -0.925 27.811 28.738 -0.003 0.000 0.911 48 Q HN -0.072 8.135 8.270 -0.008 0.059 0.438 49 A N -1.120 121.697 122.820 -0.005 0.000 1.986 49 A HA -0.345 nan 4.320 nan 0.000 0.220 49 A C 0.922 178.503 177.584 -0.004 0.000 1.171 49 A CA 2.422 54.457 52.037 -0.004 0.000 0.640 49 A CB -0.733 18.264 19.000 -0.006 0.000 0.811 49 A HN -0.080 7.934 8.150 -0.007 0.132 0.451 50 K N -1.180 119.216 120.400 -0.007 0.000 2.007 50 K HA -0.500 nan 4.320 nan 0.000 0.231 50 K C 1.716 178.313 176.600 -0.004 0.000 1.044 50 K CA 3.771 60.054 56.287 -0.007 0.000 0.996 50 K CB -0.445 32.050 32.500 -0.008 0.000 0.738 50 K HN -0.638 7.577 8.250 -0.008 0.030 0.447 51 D N -2.088 118.311 120.400 -0.003 0.000 2.149 51 D HA -0.245 nan 4.640 nan 0.000 0.198 51 D C 2.533 178.834 176.300 0.001 0.000 0.990 51 D CA 2.859 56.858 54.000 -0.001 0.000 0.839 51 D CB -0.381 40.419 40.800 0.000 0.000 0.948 51 D HN -0.054 8.315 8.370 -0.003 0.000 0.460 52 I N -0.425 120.146 120.570 0.002 0.000 2.142 52 I HA -0.570 nan 4.170 nan 0.000 0.240 52 I C 1.729 177.849 176.117 0.005 0.000 1.078 52 I CA 2.772 64.075 61.300 0.005 0.000 1.343 52 I CB -0.160 37.844 38.000 0.006 0.000 1.046 52 I HN -0.787 7.424 8.210 0.001 0.000 0.405 53 M N -1.503 118.099 119.600 0.002 0.000 2.108 53 M HA -0.447 nan 4.480 nan 0.000 0.261 53 M C 2.808 179.108 176.300 0.000 0.000 1.066 53 M CA 3.860 59.161 55.300 0.001 0.000 1.107 53 M CB -0.165 32.432 32.600 -0.004 0.000 1.356 53 M HN -0.543 7.748 8.290 0.001 0.000 0.406 54 D N -2.152 118.248 120.400 -0.001 0.000 2.371 54 D HA -0.096 nan 4.640 nan 0.000 0.221 54 D C 0.074 176.376 176.300 0.003 0.000 0.986 54 D CA 2.237 56.236 54.000 -0.001 0.000 0.899 54 D CB -0.881 39.918 40.800 -0.003 0.000 0.902 54 D HN -0.318 8.051 8.370 -0.002 0.000 0.530 55 A N -4.942 117.881 122.820 0.005 0.000 2.197 55 A HA 0.287 nan 4.320 nan 0.000 0.210 55 A C 0.270 177.861 177.584 0.011 0.000 1.180 55 A CA 0.132 52.174 52.037 0.008 0.000 0.846 55 A CB 0.858 19.863 19.000 0.008 0.000 0.884 55 A HN -0.523 7.426 8.150 0.004 0.203 0.487 56 G N -2.455 106.352 108.800 0.011 0.000 2.194 56 G HA2 -0.372 nan 3.960 nan 0.000 0.236 56 G HA3 -0.372 nan 3.960 nan 0.000 0.236 56 G C -0.117 174.794 174.900 0.018 0.000 0.987 56 G CA 0.064 45.172 45.100 0.015 0.000 0.635 56 G HN -0.583 7.593 8.290 0.008 0.119 0.520 57 K N -0.323 120.087 120.400 0.016 0.000 2.202 57 K HA 0.024 nan 4.320 nan 0.000 0.264 57 K C 0.014 176.625 176.600 0.017 0.000 1.010 57 K CA -0.521 55.776 56.287 0.017 0.000 0.940 57 K CB 0.831 33.340 32.500 0.014 0.000 0.983 57 K HN -0.595 7.582 8.250 0.013 0.081 0.475 58 L N 1.811 123.045 121.223 0.019 0.000 2.439 58 L HA -0.074 nan 4.340 nan 0.000 0.269 58 L C 0.005 176.886 176.870 0.018 0.000 1.179 58 L CA 0.109 54.961 54.840 0.020 0.000 0.828 58 L CB 0.502 42.572 42.059 0.019 0.000 1.106 58 L HN -0.124 8.284 8.230 0.019 -0.166 0.467 59 V N -0.015 119.912 119.914 0.021 0.000 2.785 59 V HA 0.066 nan 4.120 nan 0.000 0.300 59 V C 0.335 176.444 176.094 0.024 0.000 1.062 59 V CA -0.234 62.077 62.300 0.019 0.000 1.029 59 V CB 1.055 32.889 31.823 0.017 0.000 1.024 59 V HN -0.102 8.103 8.190 0.025 0.000 0.477 60 T N 2.720 117.286 114.554 0.021 0.000 2.905 60 T HA -0.064 nan 4.350 nan 0.000 0.299 60 T C 0.993 175.713 174.700 0.034 0.000 1.024 60 T CA -0.256 61.858 62.100 0.023 0.000 1.151 60 T CB 0.589 69.468 68.868 0.017 0.000 0.987 60 T HN 0.001 8.251 8.240 0.017 0.000 0.535 61 D N 6.757 127.179 120.400 0.037 0.000 2.157 61 D HA -0.451 nan 4.640 nan 0.000 0.191 61 D C 1.995 178.334 176.300 0.065 0.000 1.004 61 D CA 4.262 58.297 54.000 0.057 0.000 0.854 61 D CB -0.318 40.508 40.800 0.043 0.000 0.936 61 D HN 0.434 8.821 8.370 0.028 0.000 0.446 62 E N -0.651 119.576 120.200 0.044 0.000 2.097 62 E HA -0.355 nan 4.350 nan 0.000 0.196 62 E C 2.006 178.624 176.600 0.031 0.000 1.000 62 E CA 2.474 58.897 56.400 0.038 0.000 0.804 62 E CB -0.806 28.910 29.700 0.026 0.000 0.740 62 E HN 0.132 8.501 8.360 0.035 0.011 0.454 63 L N -0.445 120.792 121.223 0.024 0.000 2.017 63 L HA -0.297 nan 4.340 nan 0.000 0.208 63 L C 1.974 178.847 176.870 0.005 0.000 1.073 63 L CA 2.886 57.733 54.840 0.012 0.000 0.745 63 L CB -0.250 41.815 42.059 0.010 0.000 0.894 63 L HN -0.817 7.429 8.230 0.026 0.000 0.432 64 V N -0.219 119.710 119.914 0.025 0.000 2.453 64 V HA -0.437 nan 4.120 nan 0.000 0.247 64 V C 2.084 178.161 176.094 -0.028 0.000 1.048 64 V CA 4.756 67.063 62.300 0.013 0.000 1.049 64 V CB -0.551 31.322 31.823 0.085 0.000 0.672 64 V HN -0.771 7.445 8.190 0.043 0.000 0.457 65 I N -1.305 119.301 120.570 0.060 0.000 2.361 65 I HA -0.560 nan 4.170 nan 0.000 0.251 65 I C 1.580 177.675 176.117 -0.038 0.000 1.133 65 I CA 4.192 65.525 61.300 0.055 0.000 1.413 65 I CB -0.936 37.146 38.000 0.138 0.000 1.073 65 I HN 0.215 8.483 8.210 0.096 0.000 0.424 66 A N 0.456 123.262 122.820 -0.023 0.000 1.835 66 A HA -0.305 nan 4.320 nan 0.000 0.215 66 A C 1.733 179.278 177.584 -0.065 0.000 1.199 66 A CA 3.151 55.171 52.037 -0.030 0.000 0.615 66 A CB -0.975 18.016 19.000 -0.015 0.000 0.838 66 A HN -0.584 7.546 8.150 -0.002 0.019 0.444 67 L N -1.757 119.418 121.223 -0.080 0.000 2.010 67 L HA -0.558 nan 4.340 nan 0.000 0.219 67 L C 2.365 179.145 176.870 -0.150 0.000 1.077 67 L CA 3.303 58.082 54.840 -0.101 0.000 0.773 67 L CB -0.243 41.753 42.059 -0.105 0.000 0.892 67 L HN -0.556 7.636 8.230 -0.063 0.000 0.436 68 V N -1.891 117.865 119.914 -0.262 0.000 2.332 68 V HA -0.553 nan 4.120 nan 0.000 0.248 68 V C 2.053 178.036 176.094 -0.186 0.000 1.055 68 V CA 4.678 66.763 62.300 -0.360 0.000 1.038 68 V CB -0.908 30.426 31.823 -0.815 0.000 0.651 68 V HN 0.055 8.075 8.190 -0.284 0.000 0.450 69 K N -1.611 118.713 120.400 -0.127 0.000 2.209 69 K HA -0.328 nan 4.320 nan 0.000 0.204 69 K C 2.520 179.104 176.600 -0.027 0.000 1.048 69 K CA 3.345 59.607 56.287 -0.042 0.000 0.940 69 K CB -0.350 32.141 32.500 -0.016 0.000 0.729 69 K HN -0.085 8.003 8.250 -0.144 0.076 0.451 70 E N -2.181 117.993 120.200 -0.044 0.000 2.122 70 E HA -0.119 nan 4.350 nan 0.000 0.190 70 E C 2.295 178.880 176.600 -0.025 0.000 0.977 70 E CA 1.992 58.374 56.400 -0.030 0.000 0.820 70 E CB 0.060 29.740 29.700 -0.034 0.000 0.770 70 E HN -0.123 8.047 8.360 -0.066 0.150 0.462 71 R N -0.219 120.258 120.500 -0.038 0.000 2.100 71 R HA -0.081 nan 4.340 nan 0.000 0.220 71 R C 2.937 179.248 176.300 0.020 0.000 1.091 71 R CA 1.585 57.672 56.100 -0.022 0.000 0.986 71 R CB -0.328 29.943 30.300 -0.048 0.000 0.888 71 R HN -0.262 7.870 8.270 -0.064 0.100 0.444 72 I N -1.240 119.358 120.570 0.046 0.000 2.454 72 I HA -0.417 nan 4.170 nan 0.000 0.254 72 I C 0.123 176.266 176.117 0.044 0.000 1.156 72 I CA 2.930 64.303 61.300 0.122 0.000 1.433 72 I CB -0.362 37.749 38.000 0.185 0.000 1.082 72 I HN 0.042 8.259 8.210 0.011 0.000 0.432 73 A N -1.779 121.053 122.820 0.020 0.000 1.892 73 A HA -0.218 nan 4.320 nan 0.000 0.218 73 A C 0.667 178.249 177.584 -0.003 0.000 1.188 73 A CA 1.591 53.630 52.037 0.003 0.000 0.631 73 A CB -0.251 18.748 19.000 -0.001 0.000 0.822 73 A HN -0.269 7.758 8.150 0.016 0.132 0.447 74 Q N -2.134 117.667 119.800 0.001 0.000 2.380 74 Q HA -0.232 nan 4.340 nan 0.000 0.338 74 Q C 0.771 176.766 176.000 -0.009 0.000 1.193 74 Q CA 0.653 56.455 55.803 -0.003 0.000 1.023 74 Q CB 0.371 29.110 28.738 0.002 0.000 1.252 74 Q HN -0.420 7.767 8.270 0.004 0.086 0.422 75 E N 3.144 123.338 120.200 -0.011 0.000 2.427 75 E HA -0.215 nan 4.350 nan 0.000 0.196 75 E C 0.875 177.464 176.600 -0.019 0.000 1.028 75 E CA 2.313 58.703 56.400 -0.018 0.000 0.864 75 E CB -0.143 29.548 29.700 -0.015 0.000 0.813 75 E HN 0.568 8.923 8.360 -0.009 0.000 0.514 76 D N -2.231 118.163 120.400 -0.010 0.000 2.219 76 D HA -0.126 nan 4.640 nan 0.000 0.205 76 D C 0.894 177.188 176.300 -0.010 0.000 0.970 76 D CA 2.013 56.009 54.000 -0.006 0.000 0.851 76 D CB -0.682 40.121 40.800 0.004 0.000 0.943 76 D HN 0.275 8.601 8.370 -0.006 0.040 0.488 77 C N -1.144 118.148 119.300 -0.013 0.000 2.454 77 C HA 0.268 nan 4.460 nan 0.000 0.321 77 C C 0.946 175.851 174.990 -0.143 0.000 1.299 77 C CA -0.976 58.017 59.018 -0.042 0.000 1.683 77 C CB -2.102 25.655 27.740 0.029 0.000 1.772 77 C HN -0.518 7.680 8.230 -0.007 0.027 0.596 78 R N 0.556 120.998 120.500 -0.098 0.000 2.299 78 R HA -0.037 nan 4.340 nan 0.000 0.197 78 R C 0.858 177.091 176.300 -0.112 0.000 0.971 78 R CA 1.963 57.997 56.100 -0.110 0.000 1.030 78 R CB -0.492 29.768 30.300 -0.067 0.000 0.932 78 R HN -0.665 7.476 8.270 -0.062 0.092 0.477 79 N N -2.187 116.455 118.700 -0.098 0.000 2.184 79 N HA 0.145 nan 4.740 nan 0.000 0.206 79 N C -0.981 174.476 175.510 -0.088 0.000 1.151 79 N CA -0.308 52.697 53.050 -0.075 0.000 0.878 79 N CB 1.194 39.658 38.487 -0.039 0.000 1.014 79 N HN -0.509 7.765 8.380 -0.087 0.053 0.512 80 G N -1.829 106.879 108.800 -0.153 0.000 2.326 80 G HA2 -0.119 nan 3.960 nan 0.000 0.413 80 G HA3 -0.119 nan 3.960 nan 0.000 0.413 80 G C -2.572 172.321 174.900 -0.012 0.000 1.444 80 G CA -0.405 44.612 45.100 -0.139 0.000 1.002 80 G HN -1.013 6.994 8.290 -0.197 0.165 0.649 81 F N -4.168 115.766 119.950 -0.027 0.000 2.745 81 F HA 0.860 nan 4.527 nan 0.000 0.316 81 F C -2.768 173.007 175.800 -0.041 0.000 1.155 81 F CA -3.364 54.617 58.000 -0.031 0.000 0.937 81 F CB 1.778 40.764 39.000 -0.024 0.000 1.361 81 F HN -0.492 8.065 8.300 0.429 0.000 0.472 82 L N -0.476 120.788 121.223 0.068 0.000 2.415 82 L HA 0.558 nan 4.340 nan 0.000 0.268 82 L C -2.175 174.567 176.870 -0.214 0.000 0.984 82 L CA -0.760 54.031 54.840 -0.083 0.000 0.853 82 L CB 2.746 44.776 42.059 -0.048 0.000 1.215 82 L HN 0.109 8.389 8.230 0.084 0.000 0.419 83 L N 7.827 128.860 121.223 -0.316 0.000 2.295 83 L HA 0.203 nan 4.340 nan 0.000 0.288 83 L C -1.922 174.865 176.870 -0.139 0.000 1.079 83 L CA 0.123 54.810 54.840 -0.255 0.000 0.830 83 L CB 0.092 42.014 42.059 -0.228 0.000 1.200 83 L HN 0.960 8.994 8.230 -0.326 0.000 0.438 84 D N 3.757 124.091 120.400 -0.109 0.000 2.477 84 D HA 0.181 nan 4.640 nan 0.000 0.239 84 D C -0.566 175.695 176.300 -0.064 0.000 1.102 84 D CA -1.406 52.532 54.000 -0.104 0.000 0.901 84 D CB 0.183 40.921 40.800 -0.103 0.000 1.026 84 D HN 0.310 8.505 8.370 -0.113 0.107 0.515 85 G N 3.723 112.498 108.800 -0.041 0.000 2.148 85 G HA2 -0.290 nan 3.960 nan 0.000 0.157 85 G HA3 -0.290 nan 3.960 nan 0.000 0.157 85 G C -2.023 172.940 174.900 0.104 0.000 1.012 85 G CA -0.084 45.019 45.100 0.004 0.000 0.677 85 G HN -0.118 8.134 8.290 -0.064 0.000 0.506 86 F N -0.664 119.223 119.950 -0.105 0.000 2.639 86 F HA 0.244 nan 4.527 nan 0.000 0.320 86 F C -3.249 172.481 175.800 -0.117 0.000 1.128 86 F CA -2.447 55.496 58.000 -0.095 0.000 1.037 86 F CB 2.715 41.651 39.000 -0.107 0.000 1.288 86 F HN -0.902 7.430 8.300 0.053 0.000 0.463 87 P HA 0.168 nan 4.420 nan 0.000 0.274 87 P C -1.708 175.384 177.300 -0.347 0.000 1.256 87 P CA -0.220 62.312 63.100 -0.946 0.000 0.795 87 P CB 1.095 32.288 31.700 -0.844 0.000 1.038 88 R N -2.195 118.145 120.500 -0.266 0.000 2.531 88 R HA 0.245 nan 4.340 nan 0.000 0.316 88 R C -1.163 175.069 176.300 -0.113 0.000 0.955 88 R CA -0.358 55.679 56.100 -0.104 0.000 1.120 88 R CB 2.220 32.504 30.300 -0.027 0.000 1.361 88 R HN -0.052 8.185 8.270 -0.351 -0.178 0.534 89 T N -8.786 105.663 114.554 -0.175 0.000 2.792 89 T HA 0.207 nan 4.350 nan 0.000 0.303 89 T C -0.244 174.330 174.700 -0.210 0.000 1.310 89 T CA -2.132 59.880 62.100 -0.147 0.000 1.007 89 T CB 3.149 71.962 68.868 -0.092 0.000 1.335 89 T HN -0.925 7.108 8.240 -0.259 0.051 0.504 90 I N 0.028 120.504 120.570 -0.156 0.000 2.179 90 I HA -0.209 nan 4.170 nan 0.000 0.242 90 I C -0.344 175.699 176.117 -0.124 0.000 1.088 90 I CA 4.463 65.669 61.300 -0.156 0.000 1.357 90 I CB -3.051 34.950 38.000 0.001 0.000 1.051 90 I HN 0.762 8.910 8.210 -0.102 0.000 0.409 91 P HA -0.264 nan 4.420 nan 0.000 0.214 91 P C 1.864 179.129 177.300 -0.058 0.000 1.163 91 P CA 3.397 66.477 63.100 -0.034 0.000 0.889 91 P CB -0.445 31.245 31.700 -0.017 0.000 0.790 92 Q N -2.675 117.060 119.800 -0.108 0.000 2.096 92 Q HA -0.412 nan 4.340 nan 0.000 0.204 92 Q C 2.517 178.354 176.000 -0.271 0.000 0.982 92 Q CA 3.176 58.880 55.803 -0.166 0.000 0.850 92 Q CB -0.330 28.224 28.738 -0.307 0.000 0.901 92 Q HN -0.158 8.048 8.270 -0.107 0.000 0.422 93 A N -0.544 122.067 122.820 -0.350 0.000 1.898 93 A HA -0.307 nan 4.320 nan 0.000 0.216 93 A C 2.078 179.563 177.584 -0.165 0.000 1.181 93 A CA 2.995 54.798 52.037 -0.391 0.000 0.620 93 A CB -0.858 17.601 19.000 -0.902 0.000 0.819 93 A HN 0.060 7.805 8.150 -0.348 0.197 0.442 94 D N -0.627 119.725 120.400 -0.081 0.000 2.092 94 D HA -0.344 nan 4.640 nan 0.000 0.193 94 D C 2.249 178.590 176.300 0.069 0.000 0.994 94 D CA 3.294 57.336 54.000 0.069 0.000 0.828 94 D CB -0.238 40.604 40.800 0.070 0.000 0.963 94 D HN 0.145 8.244 8.370 -0.135 0.190 0.450 95 A N -1.126 121.726 122.820 0.053 0.000 1.958 95 A HA -0.335 nan 4.320 nan 0.000 0.221 95 A C 2.164 179.821 177.584 0.121 0.000 1.178 95 A CA 3.158 55.248 52.037 0.088 0.000 0.642 95 A CB -0.652 18.412 19.000 0.107 0.000 0.816 95 A HN 0.390 8.554 8.150 0.023 0.000 0.453 96 M N -3.523 116.158 119.600 0.136 0.000 2.254 96 M HA -0.320 nan 4.480 nan 0.000 0.265 96 M C 1.787 178.180 176.300 0.155 0.000 1.066 96 M CA 3.410 58.818 55.300 0.180 0.000 1.123 96 M CB -0.083 32.637 32.600 0.201 0.000 1.388 96 M HN -0.673 7.550 8.290 0.091 0.122 0.425 97 K N -0.610 119.872 120.400 0.138 0.000 2.057 97 K HA -0.288 nan 4.320 nan 0.000 0.206 97 K C 3.246 179.908 176.600 0.102 0.000 1.050 97 K CA 3.397 59.763 56.287 0.132 0.000 0.935 97 K CB -0.312 32.272 32.500 0.140 0.000 0.715 97 K HN -0.116 8.098 8.250 0.125 0.111 0.439 98 E N 0.146 120.400 120.200 0.090 0.000 2.072 98 E HA -0.225 nan 4.350 nan 0.000 0.191 98 E C 1.626 178.268 176.600 0.071 0.000 0.985 98 E CA 2.326 58.768 56.400 0.071 0.000 0.801 98 E CB -0.291 29.446 29.700 0.063 0.000 0.750 98 E HN -0.441 7.976 8.360 0.094 0.000 0.452 99 A N -3.471 119.400 122.820 0.085 0.000 2.248 99 A HA -0.053 nan 4.320 nan 0.000 0.210 99 A C 0.619 178.253 177.584 0.083 0.000 1.174 99 A CA -0.143 51.943 52.037 0.083 0.000 0.750 99 A CB -0.304 18.756 19.000 0.099 0.000 0.780 99 A HN -0.534 7.674 8.150 0.096 0.000 0.478 100 G N -1.057 107.796 108.800 0.089 0.000 2.160 100 G HA2 -0.295 nan 3.960 nan 0.000 0.251 100 G HA3 -0.295 nan 3.960 nan 0.000 0.251 100 G C -0.154 174.808 174.900 0.103 0.000 1.008 100 G CA 0.204 45.354 45.100 0.084 0.000 0.724 100 G HN -0.539 7.583 8.290 0.092 0.223 0.514 101 I N 0.856 121.512 120.570 0.143 0.000 2.278 101 I HA -0.171 nan 4.170 nan 0.000 0.296 101 I C -1.269 174.974 176.117 0.210 0.000 1.121 101 I CA 0.156 61.573 61.300 0.195 0.000 1.267 101 I CB -0.930 37.232 38.000 0.269 0.000 1.447 101 I HN -0.010 8.248 8.210 0.145 0.039 0.509 102 N N 8.309 127.116 118.700 0.179 0.000 2.492 102 N HA 0.203 nan 4.740 nan 0.000 0.289 102 N C -1.508 174.126 175.510 0.208 0.000 1.133 102 N CA -1.072 52.084 53.050 0.178 0.000 0.961 102 N CB 1.341 39.906 38.487 0.131 0.000 1.186 102 N HN -0.263 8.202 8.380 0.142 0.000 0.493 103 V N -5.350 114.682 119.914 0.196 0.000 2.769 103 V HA 0.505 nan 4.120 nan 0.000 0.312 103 V C -1.181 175.019 176.094 0.176 0.000 1.061 103 V CA -2.312 60.103 62.300 0.193 0.000 0.931 103 V CB 2.737 34.635 31.823 0.124 0.000 1.010 103 V HN 0.089 8.393 8.190 0.190 0.000 0.433 104 D N 2.210 122.740 120.400 0.215 0.000 2.213 104 D HA 0.167 nan 4.640 nan 0.000 0.205 104 D C -0.204 176.327 176.300 0.385 0.000 0.961 104 D CA 3.274 57.454 54.000 0.300 0.000 0.853 104 D CB 1.475 42.498 40.800 0.371 0.000 0.967 104 D HN 0.017 8.401 8.370 0.211 0.113 0.496 105 Y N -4.681 115.613 120.300 -0.011 0.000 2.553 105 Y HA 0.446 nan 4.550 nan 0.000 0.347 105 Y C -1.708 174.121 175.900 -0.117 0.000 1.019 105 Y CA -1.327 56.743 58.100 -0.050 0.000 1.032 105 Y CB 4.008 42.430 38.460 -0.062 0.000 1.284 105 Y HN -0.674 7.807 8.280 0.335 0.000 0.466 106 V N 0.330 120.211 119.914 -0.054 0.000 2.577 106 V HA 0.646 nan 4.120 nan 0.000 0.303 106 V C -1.823 174.073 176.094 -0.330 0.000 1.042 106 V CA -0.781 61.364 62.300 -0.258 0.000 0.872 106 V CB 1.635 33.236 31.823 -0.370 0.000 0.998 106 V HN 0.816 8.962 8.190 -0.073 0.000 0.423 107 L N 4.785 125.897 121.223 -0.185 0.000 2.319 107 L HA 0.565 nan 4.340 nan 0.000 0.281 107 L C -1.679 175.212 176.870 0.036 0.000 1.005 107 L CA -1.020 53.773 54.840 -0.078 0.000 0.828 107 L CB 1.728 43.880 42.059 0.154 0.000 1.227 107 L HN 0.843 8.996 8.230 -0.128 0.000 0.415 108 E N 3.645 123.807 120.200 -0.063 0.000 2.146 108 E HA 0.296 nan 4.350 nan 0.000 0.282 108 E C -1.217 175.499 176.600 0.193 0.000 0.989 108 E CA -1.661 54.822 56.400 0.138 0.000 0.799 108 E CB 2.482 32.303 29.700 0.203 0.000 1.088 108 E HN 0.652 8.765 8.360 -0.224 0.113 0.397 109 F N 7.121 127.076 119.950 0.009 0.000 2.368 109 F HA 0.188 nan 4.527 nan 0.000 0.362 109 F C -0.442 175.367 175.800 0.015 0.000 1.137 109 F CA -1.452 56.549 58.000 0.003 0.000 1.161 109 F CB -0.250 38.740 39.000 -0.016 0.000 1.265 109 F HN 0.370 8.985 8.300 0.524 0.000 0.530 110 D N 5.479 125.933 120.400 0.091 0.000 2.325 110 D HA 0.101 nan 4.640 nan 0.000 0.251 110 D C -1.646 174.687 176.300 0.054 0.000 1.196 110 D CA 0.271 54.320 54.000 0.082 0.000 0.866 110 D CB 1.163 41.999 40.800 0.060 0.000 1.101 110 D HN 0.432 8.803 8.370 0.001 0.000 0.476 111 V N 6.332 126.278 119.914 0.054 0.000 2.711 111 V HA 0.119 nan 4.120 nan 0.000 0.304 111 V C -2.586 173.523 176.094 0.024 0.000 1.097 111 V CA -3.309 59.005 62.300 0.024 0.000 0.906 111 V CB 2.963 34.795 31.823 0.016 0.000 1.015 111 V HN -0.113 8.117 8.190 0.067 0.000 0.427 112 P HA 0.212 nan 4.420 nan 0.000 0.265 112 P C -0.243 177.078 177.300 0.034 0.000 1.193 112 P CA -0.660 62.459 63.100 0.032 0.000 0.765 112 P CB 0.921 32.630 31.700 0.014 0.000 0.823 113 D N 3.594 124.034 120.400 0.066 0.000 2.190 113 D HA -0.338 nan 4.640 nan 0.000 0.200 113 D C 2.005 178.335 176.300 0.051 0.000 0.992 113 D CA 3.081 57.128 54.000 0.079 0.000 0.854 113 D CB -0.262 40.618 40.800 0.135 0.000 0.936 113 D HN 0.397 8.817 8.370 0.083 0.000 0.462 114 E N -1.996 118.226 120.200 0.037 0.000 2.204 114 E HA -0.184 nan 4.350 nan 0.000 0.194 114 E C 1.895 178.508 176.600 0.022 0.000 0.989 114 E CA 2.097 58.514 56.400 0.029 0.000 0.824 114 E CB -0.512 29.201 29.700 0.020 0.000 0.756 114 E HN 0.188 8.541 8.360 0.036 0.029 0.477 115 L N -1.753 119.474 121.223 0.007 0.000 2.217 115 L HA -0.167 nan 4.340 nan 0.000 0.211 115 L C 1.294 178.174 176.870 0.016 0.000 1.107 115 L CA 2.038 56.871 54.840 -0.010 0.000 0.783 115 L CB -0.465 41.566 42.059 -0.047 0.000 0.919 115 L HN -0.313 7.787 8.230 0.007 0.134 0.442 116 I N -1.252 119.331 120.570 0.021 0.000 2.099 116 I HA -0.499 nan 4.170 nan 0.000 0.239 116 I C 1.931 178.082 176.117 0.056 0.000 1.066 116 I CA 2.806 64.123 61.300 0.027 0.000 1.324 116 I CB -1.769 36.232 38.000 0.002 0.000 1.037 116 I HN -0.879 7.304 8.210 0.017 0.037 0.401 117 V N -0.460 119.488 119.914 0.057 0.000 2.250 117 V HA -0.564 nan 4.120 nan 0.000 0.250 117 V C 2.110 178.264 176.094 0.099 0.000 1.060 117 V CA 4.650 66.989 62.300 0.066 0.000 1.030 117 V CB -1.122 30.735 31.823 0.057 0.000 0.643 117 V HN 0.067 8.286 8.190 0.049 0.000 0.445 118 D N -3.356 117.119 120.400 0.126 0.000 2.219 118 D HA -0.213 nan 4.640 nan 0.000 0.205 118 D C 2.547 179.046 176.300 0.332 0.000 0.970 118 D CA 3.507 57.626 54.000 0.200 0.000 0.851 118 D CB -0.461 40.467 40.800 0.213 0.000 0.943 118 D HN 0.271 8.703 8.370 0.104 0.000 0.488 119 R N -0.607 120.068 120.500 0.291 0.000 2.062 119 R HA -0.196 nan 4.340 nan 0.000 0.231 119 R C 2.319 178.844 176.300 0.374 0.000 1.136 119 R CA 2.738 59.063 56.100 0.375 0.000 0.948 119 R CB -0.023 30.393 30.300 0.194 0.000 0.845 119 R HN -0.805 7.486 8.270 0.187 0.092 0.430 120 I N -1.774 118.914 120.570 0.197 0.000 2.286 120 I HA -0.350 nan 4.170 nan 0.000 0.248 120 I C 2.347 178.508 176.117 0.074 0.000 1.115 120 I CA 3.706 65.077 61.300 0.118 0.000 1.392 120 I CB 0.587 38.626 38.000 0.064 0.000 1.065 120 I HN -0.458 7.845 8.210 0.156 0.000 0.418 121 V N -5.088 114.872 119.914 0.078 0.000 2.594 121 V HA -0.158 nan 4.120 nan 0.000 0.253 121 V C 1.197 177.268 176.094 -0.038 0.000 1.069 121 V CA 2.981 65.296 62.300 0.026 0.000 1.082 121 V CB -1.326 30.519 31.823 0.036 0.000 0.680 121 V HN -0.029 8.227 8.190 0.110 0.000 0.469 122 G N -1.064 107.682 108.800 -0.089 0.000 3.707 122 G HA2 0.155 nan 3.960 nan 0.000 0.286 122 G HA3 0.155 nan 3.960 nan 0.000 0.286 122 G C -2.325 172.239 174.900 -0.561 0.000 1.112 122 G CA -1.013 43.856 45.100 -0.384 0.000 0.861 122 G HN -0.604 7.681 8.290 0.048 0.033 0.534 123 R N 0.006 120.384 120.500 -0.204 0.000 2.312 123 R HA 0.484 nan 4.340 nan 0.000 0.311 123 R C -1.431 174.824 176.300 -0.075 0.000 1.004 123 R CA -0.520 55.526 56.100 -0.090 0.000 0.902 123 R CB 1.169 31.489 30.300 0.032 0.000 1.073 123 R HN -0.543 7.590 8.270 -0.103 0.075 0.457 124 R N 4.253 124.720 120.500 -0.055 0.000 2.750 124 R HA 0.823 nan 4.340 nan 0.000 0.281 124 R C -1.829 174.408 176.300 -0.106 0.000 0.972 124 R CA -2.181 53.884 56.100 -0.059 0.000 0.912 124 R CB 3.644 33.924 30.300 -0.033 0.000 1.187 124 R HN 0.306 8.456 8.270 -0.022 0.107 0.464 125 V N -4.865 114.975 119.914 -0.124 0.000 3.078 125 V HA 0.795 nan 4.120 nan 0.000 0.311 125 V C -1.993 174.019 176.094 -0.137 0.000 1.138 125 V CA -2.752 59.441 62.300 -0.177 0.000 1.007 125 V CB 3.599 35.350 31.823 -0.120 0.000 1.045 125 V HN 1.029 9.058 8.190 -0.089 0.108 0.432 126 H N 4.487 123.401 119.070 -0.261 0.000 2.741 126 H HA 0.342 nan 4.556 nan 0.000 0.261 126 H C -0.120 175.138 175.328 -0.115 0.000 1.365 126 H CA -1.978 53.965 56.048 -0.175 0.000 1.266 126 H CB 1.040 30.693 29.762 -0.181 0.000 1.485 126 H HN 0.529 8.598 8.280 -0.176 0.106 0.529 127 A N 8.255 130.889 122.820 -0.310 0.000 1.896 127 A HA -0.289 nan 4.320 nan 0.000 0.220 127 A C -0.423 176.954 177.584 -0.345 0.000 1.206 127 A CA 4.073 55.952 52.037 -0.264 0.000 0.647 127 A CB -2.537 16.357 19.000 -0.178 0.000 0.828 127 A HN 0.468 8.492 8.150 -0.210 0.000 0.455 128 P HA -0.181 nan 4.420 nan 0.000 0.217 128 P C -0.160 176.974 177.300 -0.276 0.000 1.148 128 P CA 2.171 65.027 63.100 -0.407 0.000 0.834 128 P CB -0.025 31.386 31.700 -0.482 0.000 0.783 129 S N -6.692 108.823 115.700 -0.308 0.000 2.666 129 S HA 0.129 nan 4.470 nan 0.000 0.239 129 S C 1.068 175.645 174.600 -0.039 0.000 1.031 129 S CA -0.356 57.818 58.200 -0.043 0.000 1.015 129 S CB 1.685 64.980 63.200 0.158 0.000 0.981 129 S HN -0.450 7.364 8.310 -0.614 0.127 0.547 130 G N 3.428 112.166 108.800 -0.104 0.000 2.189 130 G HA2 -0.367 nan 3.960 nan 0.000 0.267 130 G HA3 -0.367 nan 3.960 nan 0.000 0.267 130 G C 0.014 174.884 174.900 -0.051 0.000 0.975 130 G CA 0.662 45.717 45.100 -0.076 0.000 0.644 130 G HN 0.205 8.179 8.290 -0.197 0.197 0.537 131 R N -0.836 119.651 120.500 -0.022 0.000 2.585 131 R HA -0.005 nan 4.340 nan 0.000 0.275 131 R C -1.512 174.661 176.300 -0.213 0.000 1.018 131 R CA 0.899 56.974 56.100 -0.042 0.000 1.072 131 R CB 0.687 30.992 30.300 0.009 0.000 0.953 131 R HN -0.744 7.471 8.270 0.025 0.070 0.419 132 V N 4.992 124.847 119.914 -0.098 0.000 2.487 132 V HA 0.646 nan 4.120 nan 0.000 0.298 132 V C -1.598 174.630 176.094 0.222 0.000 1.028 132 V CA -2.143 60.115 62.300 -0.069 0.000 0.860 132 V CB 2.283 34.117 31.823 0.018 0.000 0.991 132 V HN 0.207 8.786 8.190 0.047 -0.360 0.427 133 Y N 6.217 126.550 120.300 0.056 0.000 2.659 133 Y HA 0.679 nan 4.550 nan 0.000 0.333 133 Y C -1.965 173.972 175.900 0.062 0.000 1.064 133 Y CA -3.344 54.793 58.100 0.061 0.000 1.141 133 Y CB 3.757 42.233 38.460 0.026 0.000 1.316 133 Y HN 1.106 9.360 8.280 -0.044 0.000 0.509 134 H N 0.436 119.613 119.070 0.178 0.000 2.782 134 H HA 0.365 nan 4.556 nan 0.000 0.347 134 H C 1.082 176.386 175.328 -0.040 0.000 1.038 134 H CA -0.554 55.522 56.048 0.046 0.000 1.255 134 H CB 3.411 33.206 29.762 0.054 0.000 1.623 134 H HN 0.736 9.071 8.280 0.283 0.115 0.525 135 V N 2.876 122.565 119.914 -0.375 0.000 2.546 135 V HA -0.283 nan 4.120 nan 0.000 0.254 135 V C -0.139 175.890 176.094 -0.108 0.000 1.076 135 V CA 3.374 65.557 62.300 -0.195 0.000 1.087 135 V CB -0.438 31.248 31.823 -0.227 0.000 0.674 135 V HN 0.505 8.313 8.190 -0.635 0.000 0.470 136 K N -1.420 118.950 120.400 -0.050 0.000 2.309 136 K HA 0.078 nan 4.320 nan 0.000 0.210 136 K C 1.397 177.925 176.600 -0.119 0.000 1.114 136 K CA 0.942 57.121 56.287 -0.181 0.000 0.912 136 K CB 1.508 33.709 32.500 -0.498 0.000 1.198 136 K HN -0.336 7.977 8.250 0.162 0.035 0.471 137 F N -3.847 116.202 119.950 0.165 0.000 2.456 137 F HA -0.049 nan 4.527 nan 0.000 0.298 137 F C -0.207 175.603 175.800 0.017 0.000 1.104 137 F CA 0.449 58.420 58.000 -0.048 0.000 1.435 137 F CB 0.407 39.224 39.000 -0.305 0.000 1.078 137 F HN -0.422 7.512 8.300 -0.610 0.000 0.546 138 N N -1.885 116.935 118.700 0.200 0.000 3.029 138 N HA 0.235 nan 4.740 nan 0.000 0.198 138 N C -3.125 172.422 175.510 0.060 0.000 1.444 138 N CA -0.939 52.181 53.050 0.117 0.000 0.784 138 N CB 2.069 40.643 38.487 0.146 0.000 1.539 138 N HN -0.830 7.687 8.380 0.229 0.000 0.582 139 P HA 0.469 nan 4.420 nan 0.000 0.277 139 P C -2.449 174.707 177.300 -0.239 0.000 1.271 139 P CA -1.824 61.237 63.100 -0.066 0.000 0.795 139 P CB -0.651 31.026 31.700 -0.038 0.000 1.101 140 P HA 0.141 nan 4.420 nan 0.000 0.284 140 P C -0.997 176.208 177.300 -0.158 0.000 1.258 140 P CA -1.253 61.651 63.100 -0.328 0.000 0.824 140 P CB 1.327 32.979 31.700 -0.080 0.000 1.038 141 K N -1.133 119.182 120.400 -0.143 0.000 2.152 141 K HA -0.183 nan 4.320 nan 0.000 0.206 141 K C 0.320 176.892 176.600 -0.047 0.000 1.048 141 K CA 2.424 58.663 56.287 -0.079 0.000 0.933 141 K CB 0.372 32.834 32.500 -0.063 0.000 0.721 141 K HN 0.177 8.816 8.250 -0.183 -0.499 0.447 142 V N -1.432 118.462 119.914 -0.034 0.000 2.483 142 V HA 0.172 nan 4.120 nan 0.000 0.297 142 V C -1.520 174.573 176.094 -0.001 0.000 1.027 142 V CA -1.834 60.457 62.300 -0.015 0.000 0.855 142 V CB 1.585 33.403 31.823 -0.008 0.000 0.995 142 V HN -0.630 7.519 8.190 -0.037 0.019 0.424 143 E N 8.809 129.007 120.200 -0.004 0.000 2.729 143 E HA -0.358 nan 4.350 nan 0.000 0.246 143 E C 0.260 176.870 176.600 0.016 0.000 0.984 143 E CA 1.479 57.881 56.400 0.003 0.000 0.951 143 E CB 0.214 29.911 29.700 -0.006 0.000 0.914 143 E HN 0.500 8.854 8.360 -0.010 0.000 0.509 144 G N 5.289 114.110 108.800 0.036 0.000 2.136 144 G HA2 -0.384 nan 3.960 nan 0.000 0.242 144 G HA3 -0.384 nan 3.960 nan 0.000 0.242 144 G C -1.341 173.590 174.900 0.052 0.000 0.989 144 G CA 0.030 45.154 45.100 0.040 0.000 0.682 144 G HN 0.547 8.864 8.290 0.046 0.000 0.522 145 K N -1.080 119.363 120.400 0.072 0.000 2.422 145 K HA 0.475 nan 4.320 nan 0.000 0.251 145 K C -1.633 175.035 176.600 0.113 0.000 0.933 145 K CA -2.346 53.976 56.287 0.058 0.000 0.798 145 K CB 2.630 35.145 32.500 0.024 0.000 1.238 145 K HN -0.471 7.784 8.250 0.077 0.042 0.428 146 D N 2.405 122.830 120.400 0.041 0.000 2.424 146 D HA -0.090 nan 4.640 nan 0.000 0.244 146 D C 0.889 177.214 176.300 0.041 0.000 1.134 146 D CA 0.855 54.880 54.000 0.040 0.000 0.881 146 D CB 1.759 42.306 40.800 -0.421 0.000 1.191 146 D HN 0.244 8.490 8.370 -0.026 0.109 0.445 147 D N 7.245 127.727 120.400 0.137 0.000 2.219 147 D HA -0.128 nan 4.640 nan 0.000 0.205 147 D C 1.186 177.489 176.300 0.005 0.000 0.970 147 D CA 2.556 56.579 54.000 0.039 0.000 0.851 147 D CB -0.153 40.655 40.800 0.014 0.000 0.943 147 D HN 0.037 8.618 8.370 0.351 0.000 0.488 148 V N -3.526 116.382 119.914 -0.010 0.000 2.992 148 V HA 0.068 nan 4.120 nan 0.000 0.250 148 V C 1.405 177.467 176.094 -0.052 0.000 1.090 148 V CA 1.728 64.015 62.300 -0.022 0.000 1.101 148 V CB 0.265 32.089 31.823 0.002 0.000 0.743 148 V HN 0.216 8.681 8.190 -0.013 -0.283 0.468 149 T N -6.385 108.099 114.554 -0.117 0.000 2.975 149 T HA 0.318 nan 4.350 nan 0.000 0.261 149 T C 1.271 175.924 174.700 -0.080 0.000 0.984 149 T CA -0.423 61.618 62.100 -0.098 0.000 0.911 149 T CB 1.768 70.561 68.868 -0.125 0.000 1.127 149 T HN -0.498 7.801 8.240 -0.182 -0.167 0.514 150 G N 2.936 111.683 108.800 -0.088 0.000 2.153 150 G HA2 -0.322 nan 3.960 nan 0.000 0.252 150 G HA3 -0.322 nan 3.960 nan 0.000 0.252 150 G C -0.183 174.691 174.900 -0.043 0.000 0.994 150 G CA 0.546 45.617 45.100 -0.048 0.000 0.698 150 G HN -0.148 8.082 8.290 -0.100 0.000 0.521 151 E N -0.036 120.114 120.200 -0.084 0.000 2.343 151 E HA 0.004 nan 4.350 nan 0.000 0.269 151 E C -0.399 176.216 176.600 0.026 0.000 1.047 151 E CA -0.889 55.505 56.400 -0.009 0.000 0.874 151 E CB 0.938 30.683 29.700 0.074 0.000 1.033 151 E HN -0.761 7.446 8.360 -0.182 0.044 0.409 152 E N 2.943 123.170 120.200 0.045 0.000 2.502 152 E HA -0.099 nan 4.350 nan 0.000 0.261 152 E C -0.335 176.304 176.600 0.065 0.000 0.974 152 E CA 0.895 57.320 56.400 0.042 0.000 0.936 152 E CB 0.125 29.842 29.700 0.028 0.000 0.926 152 E HN 0.282 8.668 8.360 0.043 0.000 0.459 153 L N 4.793 126.043 121.223 0.045 0.000 2.416 153 L HA 0.355 nan 4.340 nan 0.000 0.262 153 L C 0.137 177.009 176.870 0.003 0.000 1.093 153 L CA -0.425 54.432 54.840 0.028 0.000 0.801 153 L CB 1.476 43.544 42.059 0.015 0.000 1.191 153 L HN -0.239 8.013 8.230 0.037 0.000 0.459 154 T N -2.513 112.029 114.554 -0.021 0.000 2.865 154 T HA 0.381 nan 4.350 nan 0.000 0.294 154 T C -1.510 173.166 174.700 -0.041 0.000 1.119 154 T CA -1.401 60.682 62.100 -0.029 0.000 1.007 154 T CB 3.140 71.989 68.868 -0.032 0.000 1.225 154 T HN 0.563 8.783 8.240 -0.035 0.000 0.515 155 T N -4.060 110.472 114.554 -0.036 0.000 2.829 155 T HA 0.428 nan 4.350 nan 0.000 0.282 155 T C -0.438 174.241 174.700 -0.035 0.000 0.990 155 T CA -1.991 60.086 62.100 -0.038 0.000 1.028 155 T CB 0.816 69.664 68.868 -0.034 0.000 0.951 155 T HN 0.014 8.235 8.240 -0.031 0.000 0.460 156 R N 4.750 125.229 120.500 -0.034 0.000 2.590 156 R HA 0.053 nan 4.340 nan 0.000 0.274 156 R C 1.516 177.802 176.300 -0.023 0.000 1.061 156 R CA 0.285 56.367 56.100 -0.030 0.000 1.081 156 R CB 0.790 31.073 30.300 -0.029 0.000 0.984 156 R HN 0.346 8.595 8.270 -0.035 0.000 0.448 157 K N 2.680 123.067 120.400 -0.021 0.000 2.152 157 K HA -0.330 nan 4.320 nan 0.000 0.206 157 K C 0.578 177.171 176.600 -0.011 0.000 1.048 157 K CA 3.047 59.324 56.287 -0.016 0.000 0.933 157 K CB -0.561 31.930 32.500 -0.015 0.000 0.721 157 K HN 0.542 8.777 8.250 -0.025 0.000 0.447 158 D N -6.427 113.966 120.400 -0.011 0.000 2.325 158 D HA 0.012 nan 4.640 nan 0.000 0.225 158 D C -0.669 175.629 176.300 -0.003 0.000 1.096 158 D CA -1.555 52.441 54.000 -0.006 0.000 0.844 158 D CB -1.076 39.721 40.800 -0.005 0.000 0.925 158 D HN -0.101 8.243 8.370 -0.014 0.017 0.513 159 D N 1.633 122.030 120.400 -0.006 0.000 2.524 159 D HA 0.179 nan 4.640 nan 0.000 0.222 159 D C -1.529 174.771 176.300 0.001 0.000 1.142 159 D CA -0.079 53.920 54.000 -0.002 0.000 0.973 159 D CB -1.474 39.322 40.800 -0.007 0.000 1.025 159 D HN -0.494 7.680 8.370 -0.010 0.190 0.519 160 Q N -0.916 118.888 119.800 0.007 0.000 2.377 160 Q HA 0.269 nan 4.340 nan 0.000 0.279 160 Q C -0.230 175.780 176.000 0.016 0.000 1.049 160 Q CA -1.613 54.195 55.803 0.009 0.000 0.825 160 Q CB 2.321 31.062 28.738 0.006 0.000 1.401 160 Q HN -0.803 7.471 8.270 0.008 0.000 0.404 161 E N 2.757 122.969 120.200 0.019 0.000 2.082 161 E HA -0.531 nan 4.350 nan 0.000 0.215 161 E C 1.695 178.310 176.600 0.024 0.000 1.048 161 E CA 3.901 60.315 56.400 0.025 0.000 0.869 161 E CB -0.185 29.530 29.700 0.025 0.000 0.773 161 E HN 0.668 9.039 8.360 0.018 0.000 0.466 162 E N -2.539 117.674 120.200 0.020 0.000 2.049 162 E HA -0.254 nan 4.350 nan 0.000 0.198 162 E C 2.545 179.158 176.600 0.021 0.000 1.007 162 E CA 3.378 59.790 56.400 0.021 0.000 0.809 162 E CB -0.973 28.737 29.700 0.017 0.000 0.749 162 E HN 0.487 8.858 8.360 0.018 0.000 0.450 163 T N 2.834 117.398 114.554 0.017 0.000 2.833 163 T HA -0.156 nan 4.350 nan 0.000 0.269 163 T C 2.357 177.069 174.700 0.019 0.000 1.054 163 T CA 3.818 65.928 62.100 0.017 0.000 1.135 163 T CB -0.593 68.282 68.868 0.011 0.000 0.869 163 T HN -0.002 8.247 8.240 0.015 0.000 0.466 164 V N 2.053 121.979 119.914 0.020 0.000 2.427 164 V HA -0.450 nan 4.120 nan 0.000 0.248 164 V C 1.827 177.938 176.094 0.029 0.000 1.051 164 V CA 4.145 66.457 62.300 0.020 0.000 1.048 164 V CB -1.298 30.539 31.823 0.023 0.000 0.666 164 V HN 0.138 8.224 8.190 0.020 0.116 0.456 165 R N -0.604 119.917 120.500 0.035 0.000 2.070 165 R HA -0.387 nan 4.340 nan 0.000 0.233 165 R C 2.202 178.534 176.300 0.053 0.000 1.137 165 R CA 3.962 60.090 56.100 0.047 0.000 0.945 165 R CB -0.360 29.965 30.300 0.043 0.000 0.845 165 R HN -0.035 8.139 8.270 0.031 0.115 0.430 166 K N -1.364 119.061 120.400 0.042 0.000 2.103 166 K HA -0.383 nan 4.320 nan 0.000 0.207 166 K C 2.696 179.324 176.600 0.047 0.000 1.048 166 K CA 3.329 59.642 56.287 0.043 0.000 0.930 166 K CB -0.525 31.994 32.500 0.031 0.000 0.716 166 K HN -0.271 7.999 8.250 0.035 0.000 0.444 167 R N -1.232 119.291 120.500 0.039 0.000 2.073 167 R HA -0.279 nan 4.340 nan 0.000 0.234 167 R C 2.446 178.776 176.300 0.049 0.000 1.134 167 R CA 3.144 59.265 56.100 0.035 0.000 0.952 167 R CB -0.205 30.104 30.300 0.015 0.000 0.850 167 R HN -0.215 7.985 8.270 0.033 0.090 0.433 168 L N -0.772 120.480 121.223 0.047 0.000 2.046 168 L HA -0.342 nan 4.340 nan 0.000 0.208 168 L C 2.129 179.069 176.870 0.117 0.000 1.077 168 L CA 3.286 58.155 54.840 0.049 0.000 0.747 168 L CB -0.198 41.912 42.059 0.084 0.000 0.896 168 L HN -0.019 8.147 8.230 0.047 0.092 0.432 169 V N -0.685 119.327 119.914 0.163 0.000 2.255 169 V HA -0.580 nan 4.120 nan 0.000 0.247 169 V C 2.252 178.425 176.094 0.131 0.000 1.051 169 V CA 4.644 67.059 62.300 0.192 0.000 1.018 169 V CB -1.036 30.860 31.823 0.123 0.000 0.641 169 V HN -0.407 7.858 8.190 0.125 0.000 0.445 170 E N -0.979 119.271 120.200 0.083 0.000 2.097 170 E HA -0.468 nan 4.350 nan 0.000 0.196 170 E C 1.989 178.606 176.600 0.027 0.000 1.000 170 E CA 3.331 59.760 56.400 0.049 0.000 0.804 170 E CB -0.446 29.280 29.700 0.044 0.000 0.740 170 E HN -0.576 7.831 8.360 0.079 0.000 0.454 171 Y N 1.154 121.407 120.300 -0.079 0.000 2.097 171 Y HA -0.529 nan 4.550 nan 0.000 0.282 171 Y C 2.153 177.973 175.900 -0.134 0.000 1.152 171 Y CA 3.928 61.939 58.100 -0.148 0.000 1.136 171 Y CB -0.281 38.019 38.460 -0.267 0.000 0.975 171 Y HN -0.166 8.109 8.280 0.131 0.083 0.498 172 H N -2.318 116.719 119.070 -0.056 0.000 2.387 172 H HA -0.251 nan 4.556 nan 0.000 0.299 172 H C 2.316 177.559 175.328 -0.143 0.000 1.099 172 H CA 3.418 59.391 56.048 -0.124 0.000 1.315 172 H CB -0.151 29.634 29.762 0.039 0.000 1.380 172 H HN -0.123 8.042 8.280 -0.065 0.076 0.513 173 Q N -1.961 117.853 119.800 0.023 0.000 2.008 173 Q HA -0.191 nan 4.340 nan 0.000 0.196 173 Q C 1.862 177.828 176.000 -0.057 0.000 0.973 173 Q CA 2.489 58.289 55.803 -0.006 0.000 0.826 173 Q CB 0.818 29.564 28.738 0.014 0.000 0.894 173 Q HN 0.072 8.278 8.270 0.046 0.091 0.439 174 M N -4.529 115.025 119.600 -0.076 0.000 2.299 174 M HA 0.052 nan 4.480 nan 0.000 0.264 174 M C 1.942 178.163 176.300 -0.132 0.000 1.095 174 M CA 1.782 57.033 55.300 -0.083 0.000 1.165 174 M CB -0.232 32.338 32.600 -0.051 0.000 1.349 174 M HN 0.219 8.471 8.290 -0.064 0.000 0.446 175 T N 0.327 114.754 114.554 -0.211 0.000 2.770 175 T HA -0.057 nan 4.350 nan 0.000 0.258 175 T C 1.856 176.369 174.700 -0.311 0.000 1.039 175 T CA 3.060 65.019 62.100 -0.235 0.000 1.143 175 T CB 0.122 68.889 68.868 -0.170 0.000 0.866 175 T HN -0.712 7.391 8.240 -0.228 0.000 0.428 176 A N 2.005 124.457 122.820 -0.614 0.000 1.909 176 A HA -0.258 nan 4.320 nan 0.000 0.221 176 A C -0.844 176.668 177.584 -0.120 0.000 1.223 176 A CA 4.591 56.373 52.037 -0.424 0.000 0.658 176 A CB -2.401 16.382 19.000 -0.363 0.000 0.831 176 A HN 0.492 8.126 8.150 -0.861 0.000 0.462 177 P HA -0.240 nan 4.420 nan 0.000 0.221 177 P C 1.001 178.318 177.300 0.028 0.000 1.141 177 P CA 2.661 65.748 63.100 -0.021 0.000 0.794 177 P CB -0.524 31.161 31.700 -0.026 0.000 0.764 178 L N -3.001 118.237 121.223 0.026 0.000 2.291 178 L HA -0.345 nan 4.340 nan 0.000 0.214 178 L C 1.698 178.722 176.870 0.256 0.000 1.120 178 L CA 2.684 57.583 54.840 0.098 0.000 0.799 178 L CB -0.382 41.738 42.059 0.101 0.000 0.925 178 L HN 0.338 8.363 8.230 -0.027 0.189 0.446 179 I N -1.128 119.572 120.570 0.218 0.000 2.226 179 I HA -0.510 nan 4.170 nan 0.000 0.245 179 I C 1.989 178.178 176.117 0.120 0.000 1.100 179 I CA 4.459 65.918 61.300 0.266 0.000 1.374 179 I CB -0.762 37.354 38.000 0.193 0.000 1.057 179 I HN 0.478 8.734 8.210 0.137 0.036 0.413 180 G N -1.374 107.463 108.800 0.062 0.000 2.408 180 G HA2 -0.296 nan 3.960 nan 0.000 0.217 180 G HA3 -0.296 nan 3.960 nan 0.000 0.217 180 G C 0.989 175.886 174.900 -0.004 0.000 1.150 180 G CA 1.812 46.907 45.100 -0.008 0.000 0.776 180 G HN -0.659 7.670 8.290 0.073 0.005 0.542 181 Y N 3.872 124.098 120.300 -0.123 0.000 2.097 181 Y HA -0.446 nan 4.550 nan 0.000 0.282 181 Y C 1.954 177.672 175.900 -0.303 0.000 1.152 181 Y CA 4.044 61.980 58.100 -0.272 0.000 1.136 181 Y CB 0.251 38.445 38.460 -0.444 0.000 0.975 181 Y HN -0.617 7.663 8.280 0.150 0.090 0.498 182 Y N -4.208 116.314 120.300 0.370 0.000 2.457 182 Y HA -0.281 nan 4.550 nan 0.000 0.292 182 Y C 2.332 178.333 175.900 0.168 0.000 1.125 182 Y CA 2.999 61.302 58.100 0.338 0.000 1.254 182 Y CB -0.673 38.050 38.460 0.439 0.000 1.012 182 Y HN 0.127 8.585 8.280 0.297 0.000 0.555 183 S N 1.631 117.341 115.700 0.017 0.000 2.356 183 S HA -0.454 nan 4.470 nan 0.000 0.223 183 S C 1.947 176.499 174.600 -0.081 0.000 1.032 183 S CA 3.992 62.047 58.200 -0.243 0.000 1.005 183 S CB -0.380 62.642 63.200 -0.296 0.000 0.867 183 S HN -0.034 8.170 8.310 0.038 0.128 0.449 184 K N 0.665 121.018 120.400 -0.079 0.000 2.057 184 K HA -0.329 nan 4.320 nan 0.000 0.207 184 K C 2.544 179.115 176.600 -0.048 0.000 1.049 184 K CA 3.379 59.611 56.287 -0.093 0.000 0.931 184 K CB -0.037 32.362 32.500 -0.170 0.000 0.714 184 K HN -0.392 7.803 8.250 -0.092 0.000 0.440 185 E N -1.374 118.828 120.200 0.004 0.000 2.051 185 E HA -0.283 nan 4.350 nan 0.000 0.192 185 E C 2.285 178.945 176.600 0.101 0.000 0.991 185 E CA 2.515 58.961 56.400 0.077 0.000 0.799 185 E CB -0.533 29.301 29.700 0.224 0.000 0.748 185 E HN -0.660 7.622 8.360 0.005 0.082 0.449 186 A N -1.473 121.432 122.820 0.141 0.000 1.933 186 A HA -0.219 nan 4.320 nan 0.000 0.218 186 A C 2.622 180.234 177.584 0.048 0.000 1.175 186 A CA 2.800 54.908 52.037 0.117 0.000 0.628 186 A CB -0.761 18.347 19.000 0.180 0.000 0.814 186 A HN 0.327 8.474 8.150 0.180 0.112 0.444 187 E N -1.153 119.056 120.200 0.015 0.000 2.152 187 E HA -0.196 nan 4.350 nan 0.000 0.192 187 E C 1.544 178.141 176.600 -0.005 0.000 0.983 187 E CA 2.001 58.397 56.400 -0.007 0.000 0.818 187 E CB 0.127 29.810 29.700 -0.030 0.000 0.758 187 E HN -0.255 7.988 8.360 0.010 0.122 0.467 188 A N -2.876 119.943 122.820 -0.002 0.000 2.169 188 A HA 0.058 nan 4.320 nan 0.000 0.212 188 A C 0.279 177.869 177.584 0.011 0.000 1.153 188 A CA 0.624 52.660 52.037 -0.002 0.000 0.756 188 A CB 0.161 19.155 19.000 -0.009 0.000 0.813 188 A HN -0.279 7.750 8.150 0.003 0.123 0.471 189 G N -2.721 106.091 108.800 0.021 0.000 2.176 189 G HA2 -0.305 nan 3.960 nan 0.000 0.232 189 G HA3 -0.305 nan 3.960 nan 0.000 0.232 189 G C 0.804 175.726 174.900 0.036 0.000 0.986 189 G CA 0.241 45.354 45.100 0.022 0.000 0.643 189 G HN -0.590 7.543 8.290 0.026 0.173 0.522 190 N N -0.742 117.990 118.700 0.053 0.000 2.381 190 N HA -0.075 nan 4.740 nan 0.000 0.182 190 N C -0.606 174.961 175.510 0.095 0.000 1.025 190 N CA 1.170 54.265 53.050 0.076 0.000 0.888 190 N CB 0.669 39.210 38.487 0.091 0.000 0.965 190 N HN -0.064 8.284 8.380 0.050 0.061 0.438 191 T N -3.464 111.146 114.554 0.093 0.000 2.671 191 T HA 0.246 nan 4.350 nan 0.000 0.300 191 T C -1.958 172.756 174.700 0.022 0.000 1.238 191 T CA -1.059 61.091 62.100 0.084 0.000 1.020 191 T CB 2.278 71.243 68.868 0.161 0.000 1.503 191 T HN -0.837 7.419 8.240 0.087 0.036 0.497 192 K N 2.344 122.706 120.400 -0.065 0.000 2.358 192 K HA 0.414 nan 4.320 nan 0.000 0.260 192 K C -1.937 174.625 176.600 -0.064 0.000 0.956 192 K CA -1.119 55.065 56.287 -0.172 0.000 0.834 192 K CB 2.698 34.833 32.500 -0.608 0.000 1.102 192 K HN 0.066 8.280 8.250 -0.060 0.000 0.431 193 Y N 4.238 124.506 120.300 -0.053 0.000 2.387 193 Y HA 0.335 nan 4.550 nan 0.000 0.330 193 Y C -1.234 174.667 175.900 0.003 0.000 1.133 193 Y CA -0.859 57.246 58.100 0.010 0.000 1.152 193 Y CB 2.185 40.675 38.460 0.049 0.000 1.215 193 Y HN 0.263 8.631 8.280 0.146 0.000 0.466 194 A N 6.867 129.560 122.820 -0.212 0.000 2.500 194 A HA 0.385 nan 4.320 nan 0.000 0.291 194 A C -2.686 174.855 177.584 -0.072 0.000 1.048 194 A CA 0.036 52.057 52.037 -0.026 0.000 0.791 194 A CB 2.825 21.811 19.000 -0.023 0.000 1.309 194 A HN 0.297 7.944 8.150 -0.839 0.000 0.397 195 K N 2.916 123.352 120.400 0.060 0.000 2.118 195 K HA 0.735 nan 4.320 nan 0.000 0.254 195 K C -1.006 175.563 176.600 -0.053 0.000 0.961 195 K CA -1.101 55.214 56.287 0.045 0.000 0.876 195 K CB 1.774 34.358 32.500 0.141 0.000 1.077 195 K HN 0.050 8.367 8.250 0.112 0.000 0.440 196 V N -2.428 117.403 119.914 -0.139 0.000 3.049 196 V HA 0.466 nan 4.120 nan 0.000 0.309 196 V C -2.311 173.672 176.094 -0.185 0.000 1.148 196 V CA -2.720 59.456 62.300 -0.207 0.000 0.990 196 V CB 4.379 35.973 31.823 -0.382 0.000 1.039 196 V HN 0.672 8.785 8.190 -0.129 0.000 0.430 197 D N 2.894 123.211 120.400 -0.138 0.000 2.402 197 D HA 0.139 nan 4.640 nan 0.000 0.235 197 D C 1.244 177.481 176.300 -0.105 0.000 1.226 197 D CA -0.583 53.361 54.000 -0.093 0.000 0.918 197 D CB 0.293 41.053 40.800 -0.067 0.000 1.043 197 D HN 0.547 8.840 8.370 -0.128 0.000 0.506 198 G N 3.829 112.584 108.800 -0.075 0.000 2.990 198 G HA2 -0.126 nan 3.960 nan 0.000 0.206 198 G HA3 -0.126 nan 3.960 nan 0.000 0.206 198 G C 0.141 175.025 174.900 -0.026 0.000 1.169 198 G CA 0.947 46.035 45.100 -0.020 0.000 0.819 198 G HN 0.174 8.433 8.290 -0.051 0.000 0.517 199 T N -2.541 111.981 114.554 -0.053 0.000 3.051 199 T HA -0.004 nan 4.350 nan 0.000 0.255 199 T C 1.382 176.023 174.700 -0.099 0.000 1.085 199 T CA 0.243 62.294 62.100 -0.082 0.000 1.109 199 T CB 0.113 68.936 68.868 -0.075 0.000 0.921 199 T HN -0.362 8.062 8.240 -0.054 -0.216 0.488 200 K N 3.359 123.711 120.400 -0.079 0.000 2.285 200 K HA -0.056 nan 4.320 nan 0.000 0.255 200 K C -2.039 174.515 176.600 -0.076 0.000 1.000 200 K CA -0.213 56.029 56.287 -0.076 0.000 0.887 200 K CB -0.216 32.242 32.500 -0.070 0.000 0.997 200 K HN -0.805 7.402 8.250 -0.072 0.000 0.510 201 P HA 0.060 nan 4.420 nan 0.000 0.275 201 P C 0.494 177.769 177.300 -0.042 0.000 1.227 201 P CA -0.550 62.519 63.100 -0.052 0.000 0.781 201 P CB 0.708 32.383 31.700 -0.042 0.000 0.906 202 V N 4.249 124.152 119.914 -0.019 0.000 2.236 202 V HA -0.549 nan 4.120 nan 0.000 0.255 202 V C 1.713 177.777 176.094 -0.050 0.000 1.068 202 V CA 4.059 66.355 62.300 -0.007 0.000 1.044 202 V CB -0.364 31.474 31.823 0.025 0.000 0.653 202 V HN 0.501 8.686 8.190 -0.009 0.000 0.448 203 A N -4.161 118.627 122.820 -0.054 0.000 1.986 203 A HA -0.414 nan 4.320 nan 0.000 0.220 203 A C 2.331 179.852 177.584 -0.105 0.000 1.171 203 A CA 3.072 55.058 52.037 -0.086 0.000 0.640 203 A CB -0.680 18.285 19.000 -0.059 0.000 0.811 203 A HN 0.190 8.320 8.150 -0.033 0.000 0.451 204 E N -1.547 118.604 120.200 -0.081 0.000 2.076 204 E HA -0.214 nan 4.350 nan 0.000 0.190 204 E C 2.387 178.929 176.600 -0.097 0.000 0.979 204 E CA 2.636 58.987 56.400 -0.081 0.000 0.807 204 E CB 0.180 29.842 29.700 -0.063 0.000 0.761 204 E HN -0.299 7.878 8.360 -0.065 0.144 0.454 205 V N 0.426 120.283 119.914 -0.096 0.000 2.392 205 V HA -0.428 nan 4.120 nan 0.000 0.249 205 V C 1.731 177.746 176.094 -0.133 0.000 1.059 205 V CA 4.181 66.415 62.300 -0.110 0.000 1.051 205 V CB -1.107 30.668 31.823 -0.080 0.000 0.658 205 V HN -0.003 8.140 8.190 -0.079 0.000 0.455 206 R N -0.255 120.131 120.500 -0.191 0.000 2.096 206 R HA -0.440 nan 4.340 nan 0.000 0.240 206 R C 1.747 177.845 176.300 -0.336 0.000 1.139 206 R CA 4.049 59.903 56.100 -0.411 0.000 0.952 206 R CB -0.283 29.678 30.300 -0.565 0.000 0.854 206 R HN 0.210 8.369 8.270 -0.161 0.014 0.436 207 A N -2.612 120.086 122.820 -0.204 0.000 1.969 207 A HA -0.186 nan 4.320 nan 0.000 0.218 207 A C 2.272 179.828 177.584 -0.048 0.000 1.169 207 A CA 2.798 54.770 52.037 -0.107 0.000 0.635 207 A CB -0.933 18.020 19.000 -0.078 0.000 0.810 207 A HN -0.524 7.411 8.150 -0.181 0.107 0.445 208 D N -0.040 120.322 120.400 -0.064 0.000 2.097 208 D HA -0.248 nan 4.640 nan 0.000 0.195 208 D C 2.329 178.625 176.300 -0.008 0.000 0.989 208 D CA 3.254 57.228 54.000 -0.044 0.000 0.827 208 D CB -0.325 40.426 40.800 -0.083 0.000 0.966 208 D HN -0.599 7.600 8.370 -0.092 0.115 0.456 209 L N -0.536 120.686 121.223 -0.002 0.000 1.989 209 L HA -0.489 nan 4.340 nan 0.000 0.211 209 L C 2.015 178.981 176.870 0.160 0.000 1.071 209 L CA 3.651 58.541 54.840 0.083 0.000 0.749 209 L CB -0.182 41.987 42.059 0.183 0.000 0.890 209 L HN 0.215 8.418 8.230 -0.044 0.000 0.431 210 E N -1.978 118.351 120.200 0.215 0.000 2.171 210 E HA -0.418 nan 4.350 nan 0.000 0.197 210 E C 1.820 178.522 176.600 0.170 0.000 0.997 210 E CA 2.886 59.454 56.400 0.281 0.000 0.810 210 E CB -0.350 29.501 29.700 0.251 0.000 0.738 210 E HN -0.168 8.273 8.360 0.134 0.000 0.467 211 K N -3.150 117.311 120.400 0.102 0.000 2.062 211 K HA -0.184 nan 4.320 nan 0.000 0.205 211 K C 1.911 178.569 176.600 0.097 0.000 1.051 211 K CA 2.347 58.683 56.287 0.081 0.000 0.941 211 K CB 0.260 32.787 32.500 0.045 0.000 0.719 211 K HN -0.542 7.609 8.250 0.077 0.145 0.440 212 I N -2.031 118.599 120.570 0.100 0.000 2.252 212 I HA -0.357 nan 4.170 nan 0.000 0.245 212 I C 1.285 177.532 176.117 0.217 0.000 1.102 212 I CA 3.157 64.540 61.300 0.139 0.000 1.385 212 I CB 0.457 38.530 38.000 0.121 0.000 1.064 212 I HN -0.416 7.755 8.210 0.084 0.090 0.414 213 L N -3.772 117.522 121.223 0.118 0.000 2.129 213 L HA -0.020 nan 4.340 nan 0.000 0.200 213 L C 0.468 177.402 176.870 0.107 0.000 1.159 213 L CA 1.099 55.938 54.840 -0.002 0.000 0.795 213 L CB 0.484 42.377 42.059 -0.276 0.000 0.951 213 L HN -0.330 7.964 8.230 0.105 0.000 0.463 214 G N 0.000 108.911 108.800 0.185 0.000 5.446 214 G HA2 0.000 nan 3.960 nan 0.000 0.244 214 G HA3 0.000 nan 3.960 nan 0.000 0.244 214 G CA 0.000 45.215 45.100 0.192 0.000 0.502 214 G HN 0.000 8.437 8.290 0.244 0.000 0.925