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 1n1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVITYGTF DLLHWGHIKL LERAKQLGDY LVVAISTDEF NLQKQKKAYH DATA SEQUENCE SYEHRKLILE TIRYVDEVIP EKNWEQKKQD IIDHNIDVFV MGDDWEGKFD DATA SEQUENCE FLKDQCEVVY LPRTEGISTT KIKEEI 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 K N 4.335 124.749 120.400 0.023 0.000 2.268 2 K HA 0.436 4.756 4.320 -0.001 0.000 0.276 2 K C -1.152 175.480 176.600 0.055 0.000 1.080 2 K CA -0.373 55.933 56.287 0.030 0.000 0.910 2 K CB 0.895 33.413 32.500 0.031 0.000 1.163 2 K HN 0.584 nan 8.250 nan 0.000 0.465 3 K N 2.777 123.204 120.400 0.046 0.000 2.183 3 K HA 0.314 4.634 4.320 -0.001 0.000 0.274 3 K C -0.693 175.954 176.600 0.080 0.000 1.009 3 K CA -0.764 55.573 56.287 0.083 0.000 0.888 3 K CB 1.853 34.373 32.500 0.033 0.000 1.078 3 K HN 0.208 nan 8.250 nan 0.000 0.459 4 V N 4.315 124.283 119.914 0.090 0.000 2.715 4 V HA 0.552 4.671 4.120 -0.001 0.000 0.310 4 V C -0.307 175.790 176.094 0.005 0.000 1.054 4 V CA -0.988 61.333 62.300 0.034 0.000 0.928 4 V CB 1.896 33.718 31.823 -0.002 0.000 1.007 4 V HN 0.729 nan 8.190 nan 0.000 0.437 5 I N 1.730 122.284 120.570 -0.027 0.000 2.865 5 I HA 0.744 4.913 4.170 -0.001 0.000 0.302 5 I C -0.844 175.172 176.117 -0.168 0.000 1.140 5 I CA 0.072 61.318 61.300 -0.090 0.000 1.021 5 I CB 2.600 40.584 38.000 -0.027 0.000 1.233 5 I HN 0.747 nan 8.210 nan 0.000 0.427 6 T N 4.154 118.566 114.554 -0.237 0.000 2.894 6 T HA 0.604 4.953 4.350 -0.001 0.000 0.309 6 T C -1.839 172.751 174.700 -0.184 0.000 1.208 6 T CA -0.223 61.759 62.100 -0.197 0.000 1.016 6 T CB 0.940 69.729 68.868 -0.132 0.000 1.192 6 T HN 0.376 nan 8.240 nan 0.000 0.491 7 Y N 0.697 120.917 120.300 -0.133 0.000 2.468 7 Y HA 0.816 5.365 4.550 -0.001 0.000 0.342 7 Y C 0.823 176.761 175.900 0.063 0.000 1.021 7 Y CA -0.227 57.846 58.100 -0.044 0.000 1.079 7 Y CB 2.550 40.923 38.460 -0.145 0.000 1.226 7 Y HN 1.060 nan 8.280 nan 0.000 0.460 8 G N -0.171 108.808 108.800 0.299 0.000 2.325 8 G HA2 0.287 4.246 3.960 -0.001 0.000 0.297 8 G HA3 0.287 4.246 3.960 -0.001 0.000 0.297 8 G C -0.239 174.743 174.900 0.137 0.000 1.448 8 G CA -0.481 44.667 45.100 0.079 0.000 0.838 8 G HN 0.433 nan 8.290 nan 0.000 0.579 9 T N 0.055 114.549 114.554 -0.101 0.000 2.939 9 T HA 0.164 4.514 4.350 -0.001 0.000 0.254 9 T C 0.908 175.653 174.700 0.074 0.000 1.041 9 T CA 1.205 63.332 62.100 0.044 0.000 1.142 9 T CB -0.381 68.503 68.868 0.027 0.000 0.874 9 T HN 0.953 nan 8.240 nan 0.000 0.452 10 F N 2.141 121.973 119.950 -0.197 0.000 2.773 10 F HA -0.148 4.378 4.527 -0.001 0.000 0.251 10 F C 0.219 175.925 175.800 -0.156 0.000 1.020 10 F CA -0.393 57.346 58.000 -0.435 0.000 0.924 10 F CB -1.862 36.906 39.000 -0.387 0.000 0.919 10 F HN 0.166 nan 8.300 nan 0.000 0.846 11 D N 0.632 121.065 120.400 0.056 0.000 2.229 11 D HA 0.607 5.246 4.640 -0.001 0.000 0.249 11 D C 0.407 176.848 176.300 0.235 0.000 1.027 11 D CA -0.349 53.760 54.000 0.182 0.000 0.923 11 D CB 0.770 41.663 40.800 0.155 0.000 1.174 11 D HN 0.272 nan 8.370 nan 0.000 0.443 12 L N 1.834 123.225 121.223 0.279 0.000 3.887 12 L HA -0.233 4.107 4.340 -0.001 0.000 0.546 12 L C -0.304 176.723 176.870 0.262 0.000 1.196 12 L CA -0.387 54.600 54.840 0.245 0.000 0.777 12 L CB -1.251 40.897 42.059 0.147 0.000 1.346 12 L HN 0.459 nan 8.230 nan 0.000 0.810 13 L N 2.950 124.335 121.223 0.270 0.000 2.667 13 L HA 0.070 4.410 4.340 -0.001 0.000 0.278 13 L C 0.685 177.687 176.870 0.220 0.000 1.217 13 L CA 0.824 55.822 54.840 0.265 0.000 0.935 13 L CB 0.040 42.218 42.059 0.199 0.000 1.193 13 L HN 0.447 nan 8.230 nan 0.000 0.493 14 H N 3.139 122.336 119.070 0.212 0.000 2.908 14 H HA 0.432 4.988 4.556 -0.001 0.000 0.350 14 H C 0.354 175.701 175.328 0.031 0.000 1.217 14 H CA -0.580 55.477 56.048 0.014 0.000 1.168 14 H CB -0.025 29.563 29.762 -0.290 0.000 1.891 14 H HN 0.568 nan 8.280 nan 0.000 0.566 15 W N 0.234 121.691 121.300 0.261 0.000 2.468 15 W HA 0.070 4.729 4.660 -0.001 0.000 0.262 15 W C 1.062 177.708 176.519 0.210 0.000 1.241 15 W CA 0.709 58.165 57.345 0.184 0.000 1.232 15 W CB -1.514 28.007 29.460 0.102 0.000 1.124 15 W HN 0.704 nan 8.180 nan 0.000 0.597 16 G N 0.516 109.331 108.800 0.024 0.000 2.408 16 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.215 16 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.215 16 G C 1.217 176.210 174.900 0.154 0.000 1.156 16 G CA 1.029 46.120 45.100 -0.014 0.000 0.793 16 G HN 0.416 nan 8.290 nan 0.000 0.535 17 H N -0.074 119.082 119.070 0.144 0.000 2.357 17 H HA 0.020 4.575 4.556 -0.001 0.000 0.301 17 H C 2.615 178.051 175.328 0.180 0.000 1.082 17 H CA 0.577 56.699 56.048 0.123 0.000 1.342 17 H CB 0.179 29.962 29.762 0.036 0.000 1.389 17 H HN 0.155 nan 8.280 nan 0.000 0.511 18 I N 1.551 122.304 120.570 0.304 0.000 2.118 18 I HA -0.276 3.894 4.170 -0.001 0.000 0.241 18 I C 1.977 178.217 176.117 0.205 0.000 1.070 18 I CA 1.578 63.040 61.300 0.271 0.000 1.327 18 I CB -0.894 37.282 38.000 0.293 0.000 1.034 18 I HN 0.271 nan 8.210 nan 0.000 0.405 19 K N 0.138 120.654 120.400 0.193 0.000 2.209 19 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 19 K C 2.046 178.680 176.600 0.056 0.000 1.048 19 K CA 0.743 57.098 56.287 0.113 0.000 0.940 19 K CB -0.125 32.464 32.500 0.148 0.000 0.729 19 K HN 0.255 nan 8.250 nan 0.000 0.451 20 L N 1.267 122.559 121.223 0.115 0.000 2.044 20 L HA -0.110 4.229 4.340 -0.001 0.000 0.205 20 L C 1.913 178.799 176.870 0.026 0.000 1.075 20 L CA 1.558 56.460 54.840 0.103 0.000 0.747 20 L CB -0.678 41.507 42.059 0.209 0.000 0.903 20 L HN 0.186 nan 8.230 nan 0.000 0.435 21 L N 0.115 121.358 121.223 0.034 0.000 2.083 21 L HA -0.233 4.107 4.340 -0.001 0.000 0.209 21 L C 2.633 179.334 176.870 -0.281 0.000 1.083 21 L CA 1.551 56.357 54.840 -0.057 0.000 0.752 21 L CB -0.518 41.556 42.059 0.024 0.000 0.899 21 L HN 0.415 nan 8.230 nan 0.000 0.433 22 E N 0.718 120.610 120.200 -0.513 0.000 2.038 22 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 22 E C 2.359 178.641 176.600 -0.530 0.000 1.000 22 E CA 1.415 57.156 56.400 -1.098 0.000 0.803 22 E CB 0.022 29.268 29.700 -0.757 0.000 0.750 22 E HN 0.388 nan 8.360 nan 0.000 0.448 23 R N 0.116 120.458 120.500 -0.263 0.000 2.092 23 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 23 R C 2.487 178.713 176.300 -0.123 0.000 1.119 23 R CA 1.026 57.039 56.100 -0.145 0.000 0.970 23 R CB -0.341 29.919 30.300 -0.068 0.000 0.864 23 R HN 0.230 nan 8.270 nan 0.000 0.440 24 A N 1.762 124.508 122.820 -0.123 0.000 1.865 24 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 24 A C 2.073 179.601 177.584 -0.095 0.000 1.191 24 A CA 1.846 53.824 52.037 -0.099 0.000 0.623 24 A CB -0.408 18.534 19.000 -0.095 0.000 0.826 24 A HN 0.112 nan 8.150 nan 0.000 0.444 25 K N 0.138 120.467 120.400 -0.119 0.000 2.032 25 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 25 K C 1.857 178.427 176.600 -0.049 0.000 1.048 25 K CA 2.130 58.375 56.287 -0.070 0.000 0.927 25 K CB -0.539 31.943 32.500 -0.030 0.000 0.712 25 K HN 0.569 nan 8.250 nan 0.000 0.441 26 Q N -0.431 119.320 119.800 -0.081 0.000 2.515 26 Q HA 0.014 4.353 4.340 -0.001 0.000 0.214 26 Q C 0.804 176.787 176.000 -0.028 0.000 0.971 26 Q CA 0.114 55.889 55.803 -0.045 0.000 0.952 26 Q CB 0.107 28.808 28.738 -0.062 0.000 0.999 26 Q HN 0.135 nan 8.270 nan 0.000 0.524 27 L N -1.459 119.746 121.223 -0.031 0.000 2.529 27 L HA 0.224 4.564 4.340 -0.001 0.000 0.223 27 L C 0.863 177.732 176.870 -0.002 0.000 1.113 27 L CA 0.687 55.516 54.840 -0.018 0.000 0.861 27 L CB 0.340 42.382 42.059 -0.029 0.000 1.012 27 L HN 0.171 nan 8.230 nan 0.000 0.461 28 G N -1.798 107.006 108.800 0.006 0.000 2.896 28 G HA2 0.263 4.223 3.960 -0.001 0.000 0.247 28 G HA3 0.263 4.223 3.960 -0.001 0.000 0.247 28 G C -0.819 174.105 174.900 0.040 0.000 1.187 28 G CA 0.356 45.472 45.100 0.027 0.000 0.837 28 G HN 0.091 nan 8.290 nan 0.000 0.559 29 D N -1.507 118.935 120.400 0.070 0.000 2.527 29 D HA 0.198 4.838 4.640 -0.001 0.000 0.224 29 D C -0.865 175.526 176.300 0.152 0.000 1.217 29 D CA 0.039 54.090 54.000 0.086 0.000 0.819 29 D CB 1.368 42.213 40.800 0.075 0.000 1.061 29 D HN 0.233 nan 8.370 nan 0.000 0.515 30 Y N 0.813 121.110 120.300 -0.006 0.000 2.480 30 Y HA 0.437 4.987 4.550 -0.000 0.000 0.329 30 Y C -2.260 173.623 175.900 -0.028 0.000 1.127 30 Y CA -1.240 56.853 58.100 -0.012 0.000 1.037 30 Y CB 1.949 40.404 38.460 -0.009 0.000 1.320 30 Y HN -0.062 nan 8.280 nan 0.000 0.446 31 L N 6.666 127.729 121.223 -0.268 0.000 2.381 31 L HA 0.830 5.169 4.340 -0.001 0.000 0.274 31 L C -1.878 174.859 176.870 -0.222 0.000 0.988 31 L CA -0.664 54.081 54.840 -0.158 0.000 0.824 31 L CB 1.740 43.710 42.059 -0.148 0.000 1.263 31 L HN 0.440 nan 8.230 nan 0.000 0.410 32 V N 5.440 125.286 119.914 -0.113 0.000 2.513 32 V HA 0.661 4.781 4.120 -0.001 0.000 0.299 32 V C -0.580 175.356 176.094 -0.263 0.000 1.035 32 V CA -0.640 61.555 62.300 -0.175 0.000 0.889 32 V CB 1.978 33.690 31.823 -0.185 0.000 0.988 32 V HN 0.541 nan 8.190 nan 0.000 0.440 33 V N 3.407 123.140 119.914 -0.302 0.000 2.483 33 V HA 0.695 4.815 4.120 -0.001 0.000 0.297 33 V C 0.207 176.088 176.094 -0.355 0.000 1.027 33 V CA -0.688 61.404 62.300 -0.347 0.000 0.855 33 V CB 1.788 33.385 31.823 -0.377 0.000 0.995 33 V HN 0.969 nan 8.190 nan 0.000 0.424 34 A N 6.047 128.579 122.820 -0.481 0.000 2.294 34 A HA 0.701 5.021 4.320 -0.001 0.000 0.316 34 A C -0.399 177.090 177.584 -0.159 0.000 1.359 34 A CA -0.240 51.549 52.037 -0.414 0.000 0.956 34 A CB 0.140 18.656 19.000 -0.807 0.000 1.155 34 A HN 0.922 nan 8.150 nan 0.000 0.544 35 I N 2.860 123.418 120.570 -0.020 0.000 2.342 35 I HA 0.252 4.422 4.170 -0.001 0.000 0.291 35 I C 0.210 176.458 176.117 0.218 0.000 1.010 35 I CA -0.221 61.160 61.300 0.133 0.000 1.308 35 I CB 1.182 39.234 38.000 0.087 0.000 1.400 35 I HN 0.564 nan 8.210 nan 0.000 0.488 36 S N 5.358 121.188 115.700 0.217 0.000 2.537 36 S HA 0.070 4.540 4.470 -0.001 0.000 0.286 36 S C 0.374 175.113 174.600 0.230 0.000 1.299 36 S CA -0.348 57.983 58.200 0.219 0.000 1.067 36 S CB 0.302 63.708 63.200 0.345 0.000 0.864 36 S HN 0.789 nan 8.310 nan 0.000 0.494 37 T N 0.380 114.969 114.554 0.058 0.000 2.788 37 T HA 0.176 4.526 4.350 -0.001 0.000 0.287 37 T C 0.637 175.371 174.700 0.056 0.000 1.007 37 T CA -0.714 61.320 62.100 -0.110 0.000 1.005 37 T CB 0.424 69.127 68.868 -0.276 0.000 1.012 37 T HN 0.465 nan 8.240 nan 0.000 0.530 38 D N 0.461 120.878 120.400 0.028 0.000 2.219 38 D HA -0.057 4.583 4.640 -0.001 0.000 0.205 38 D C 1.858 178.177 176.300 0.032 0.000 0.970 38 D CA 1.033 55.064 54.000 0.051 0.000 0.851 38 D CB 0.051 40.876 40.800 0.041 0.000 0.943 38 D HN 0.670 nan 8.370 nan 0.000 0.488 39 E N 0.203 120.414 120.200 0.018 0.000 2.046 39 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 39 E C 1.717 178.348 176.600 0.052 0.000 0.982 39 E CA 0.411 56.827 56.400 0.026 0.000 0.800 39 E CB -0.404 29.305 29.700 0.016 0.000 0.756 39 E HN 0.234 nan 8.360 nan 0.000 0.449 40 F N 1.599 121.498 119.950 -0.084 0.000 2.186 40 F HA -0.078 4.448 4.527 -0.000 0.000 0.299 40 F C 1.858 177.606 175.800 -0.086 0.000 1.090 40 F CA 1.288 59.213 58.000 -0.124 0.000 1.307 40 F CB -0.200 38.684 39.000 -0.194 0.000 1.019 40 F HN 0.007 nan 8.300 nan 0.000 0.489 41 N N 0.209 118.896 118.700 -0.022 0.000 2.149 41 N HA -0.228 4.511 4.740 -0.001 0.000 0.188 41 N C 1.964 177.405 175.510 -0.115 0.000 1.019 41 N CA 1.099 54.109 53.050 -0.067 0.000 0.857 41 N CB -0.179 38.337 38.487 0.047 0.000 0.997 41 N HN 0.317 nan 8.380 nan 0.000 0.426 42 L N 1.755 122.932 121.223 -0.076 0.000 2.083 42 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 42 L C 1.947 178.773 176.870 -0.074 0.000 1.083 42 L CA 1.556 56.367 54.840 -0.048 0.000 0.752 42 L CB -0.411 41.639 42.059 -0.016 0.000 0.899 42 L HN 0.208 nan 8.230 nan 0.000 0.433 43 Q N -0.759 118.944 119.800 -0.161 0.000 2.500 43 Q HA -0.139 4.201 4.340 -0.001 0.000 0.213 43 Q C 1.068 177.020 176.000 -0.080 0.000 0.974 43 Q CA 0.785 56.515 55.803 -0.121 0.000 0.918 43 Q CB -0.018 28.608 28.738 -0.186 0.000 0.980 43 Q HN 0.480 nan 8.270 nan 0.000 0.505 44 K N 0.414 120.724 120.400 -0.150 0.000 2.440 44 K HA 0.076 4.395 4.320 -0.001 0.000 0.206 44 K C -0.522 176.104 176.600 0.042 0.000 1.025 44 K CA -0.065 56.225 56.287 0.005 0.000 1.135 44 K CB 0.701 33.180 32.500 -0.035 0.000 0.856 44 K HN 0.023 nan 8.250 nan 0.000 0.502 45 Q N 0.583 120.394 119.800 0.017 0.000 2.463 45 Q HA -0.200 4.140 4.340 -0.001 0.000 0.299 45 Q C -1.288 174.728 176.000 0.025 0.000 1.353 45 Q CA 1.066 56.883 55.803 0.023 0.000 0.828 45 Q CB -1.421 27.336 28.738 0.031 0.000 1.157 45 Q HN 0.236 nan 8.270 nan 0.000 0.436 46 K N -0.048 120.362 120.400 0.018 0.000 2.532 46 K HA 0.602 4.921 4.320 -0.001 0.000 0.265 46 K C -0.968 175.651 176.600 0.031 0.000 0.948 46 K CA -1.060 55.246 56.287 0.031 0.000 0.842 46 K CB 2.225 34.752 32.500 0.045 0.000 1.392 46 K HN 0.021 nan 8.250 nan 0.000 0.436 47 K N 1.574 122.002 120.400 0.045 0.000 2.545 47 K HA 0.503 4.823 4.320 -0.001 0.000 0.252 47 K C -1.258 175.386 176.600 0.073 0.000 0.948 47 K CA -0.530 55.788 56.287 0.051 0.000 0.827 47 K CB 1.643 34.171 32.500 0.046 0.000 1.128 47 K HN 0.761 nan 8.250 nan 0.000 0.429 48 A N 3.653 126.520 122.820 0.078 0.000 2.450 48 A HA 0.050 4.369 4.320 -0.001 0.000 0.255 48 A C 0.388 178.027 177.584 0.092 0.000 1.096 48 A CA -0.204 51.893 52.037 0.101 0.000 0.778 48 A CB 0.052 19.120 19.000 0.112 0.000 1.031 48 A HN 0.929 nan 8.150 nan 0.000 0.494 49 Y N 2.730 123.030 120.300 -0.001 0.000 2.200 49 Y HA -0.086 4.464 4.550 -0.001 0.000 0.290 49 Y C 1.007 176.903 175.900 -0.006 0.000 1.137 49 Y CA 1.815 59.882 58.100 -0.055 0.000 1.163 49 Y CB -0.323 38.033 38.460 -0.173 0.000 0.988 49 Y HN 0.764 nan 8.280 nan 0.000 0.518 50 H N -0.052 119.009 119.070 -0.014 0.000 2.487 50 H HA 0.324 4.880 4.556 -0.001 0.000 0.333 50 H C 0.423 175.743 175.328 -0.013 0.000 1.114 50 H CA -0.445 55.578 56.048 -0.042 0.000 1.310 50 H CB 0.948 30.775 29.762 0.109 0.000 1.462 50 H HN 0.186 nan 8.280 nan 0.000 0.516 51 S N 2.057 117.822 115.700 0.109 0.000 2.593 51 S HA -0.101 4.369 4.470 -0.001 0.000 0.269 51 S C 1.218 175.850 174.600 0.052 0.000 1.334 51 S CA -0.565 57.650 58.200 0.025 0.000 1.015 51 S CB 0.593 63.721 63.200 -0.121 0.000 0.912 51 S HN 0.746 nan 8.310 nan 0.000 0.541 52 Y N 1.014 121.294 120.300 -0.033 0.000 2.165 52 Y HA -0.174 4.375 4.550 -0.001 0.000 0.286 52 Y C 2.472 178.346 175.900 -0.043 0.000 1.155 52 Y CA 2.362 60.451 58.100 -0.018 0.000 1.164 52 Y CB -0.421 38.026 38.460 -0.021 0.000 0.978 52 Y HN 0.973 nan 8.280 nan 0.000 0.513 53 E N -0.831 119.286 120.200 -0.138 0.000 2.058 53 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 53 E C 1.954 178.442 176.600 -0.186 0.000 0.997 53 E CA 1.947 58.211 56.400 -0.227 0.000 0.801 53 E CB -0.426 29.145 29.700 -0.215 0.000 0.746 53 E HN 0.784 nan 8.360 nan 0.000 0.450 54 H N -0.737 118.254 119.070 -0.131 0.000 2.395 54 H HA 0.052 4.607 4.556 -0.001 0.000 0.299 54 H C 2.413 177.632 175.328 -0.182 0.000 1.070 54 H CA 0.678 56.632 56.048 -0.157 0.000 1.356 54 H CB 0.169 29.833 29.762 -0.163 0.000 1.401 54 H HN 0.053 nan 8.280 nan 0.000 0.524 55 R N 0.859 121.338 120.500 -0.034 0.000 2.096 55 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 55 R C 2.272 178.483 176.300 -0.148 0.000 1.127 55 R CA 1.228 57.300 56.100 -0.047 0.000 0.968 55 R CB -0.028 30.286 30.300 0.023 0.000 0.861 55 R HN 0.248 nan 8.270 nan 0.000 0.440 56 K N 0.835 121.059 120.400 -0.293 0.000 2.103 56 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 56 K C 2.077 178.552 176.600 -0.209 0.000 1.052 56 K CA 0.695 56.784 56.287 -0.329 0.000 0.945 56 K CB -0.010 32.153 32.500 -0.561 0.000 0.722 56 K HN 0.075 nan 8.250 nan 0.000 0.443 57 L N 1.691 122.820 121.223 -0.158 0.000 1.989 57 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 57 L C 2.115 178.922 176.870 -0.106 0.000 1.071 57 L CA 1.816 56.593 54.840 -0.104 0.000 0.749 57 L CB -0.612 41.417 42.059 -0.050 0.000 0.890 57 L HN 0.323 nan 8.230 nan 0.000 0.431 58 I N -0.511 119.996 120.570 -0.106 0.000 2.179 58 I HA -0.337 3.833 4.170 -0.001 0.000 0.242 58 I C 2.520 178.574 176.117 -0.106 0.000 1.088 58 I CA 0.923 62.166 61.300 -0.095 0.000 1.357 58 I CB -0.326 37.628 38.000 -0.076 0.000 1.051 58 I HN 0.249 nan 8.210 nan 0.000 0.409 59 L N 0.877 122.020 121.223 -0.135 0.000 2.083 59 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 59 L C 2.298 179.061 176.870 -0.178 0.000 1.083 59 L CA 1.855 56.586 54.840 -0.183 0.000 0.752 59 L CB -0.519 41.383 42.059 -0.261 0.000 0.899 59 L HN 0.183 nan 8.230 nan 0.000 0.433 60 E N -1.434 118.670 120.200 -0.160 0.000 2.333 60 E HA -0.184 4.165 4.350 -0.001 0.000 0.198 60 E C 1.821 178.344 176.600 -0.127 0.000 1.007 60 E CA 1.302 57.615 56.400 -0.144 0.000 0.845 60 E CB -0.050 29.575 29.700 -0.125 0.000 0.766 60 E HN 0.716 nan 8.360 nan 0.000 0.507 61 T N -1.368 113.116 114.554 -0.118 0.000 3.067 61 T HA 0.067 4.417 4.350 -0.001 0.000 0.257 61 T C 0.930 175.555 174.700 -0.125 0.000 1.105 61 T CA -0.254 61.782 62.100 -0.108 0.000 1.104 61 T CB 0.116 68.931 68.868 -0.089 0.000 0.925 61 T HN -0.126 nan 8.240 nan 0.000 0.498 62 I N 3.118 123.608 120.570 -0.135 0.000 2.587 62 I HA 0.193 4.362 4.170 -0.001 0.000 0.284 62 I C 1.661 177.649 176.117 -0.215 0.000 1.134 62 I CA 0.024 61.227 61.300 -0.161 0.000 1.410 62 I CB 0.406 38.337 38.000 -0.114 0.000 1.392 62 I HN 0.283 nan 8.210 nan 0.000 0.545 63 R N 4.695 125.009 120.500 -0.310 0.000 2.153 63 R HA -0.231 4.108 4.340 -0.001 0.000 0.252 63 R C 1.582 177.719 176.300 -0.272 0.000 1.158 63 R CA 1.980 57.883 56.100 -0.327 0.000 0.975 63 R CB -0.316 29.736 30.300 -0.413 0.000 0.871 63 R HN 0.624 nan 8.270 nan 0.000 0.450 64 Y N -0.019 120.221 120.300 -0.100 0.000 2.333 64 Y HA -0.068 4.481 4.550 -0.001 0.000 0.290 64 Y C 0.898 176.693 175.900 -0.175 0.000 1.144 64 Y CA -0.222 57.808 58.100 -0.116 0.000 1.228 64 Y CB 0.176 38.582 38.460 -0.091 0.000 0.985 64 Y HN -0.164 nan 8.280 nan 0.000 0.542 65 V N 1.623 121.490 119.914 -0.078 0.000 2.432 65 V HA -0.012 4.107 4.120 -0.001 0.000 0.271 65 V C -0.269 175.678 176.094 -0.245 0.000 1.046 65 V CA -0.179 62.014 62.300 -0.180 0.000 0.945 65 V CB 1.255 32.959 31.823 -0.198 0.000 0.992 65 V HN 0.242 nan 8.190 nan 0.000 0.471 66 D N 2.530 122.703 120.400 -0.378 0.000 2.216 66 D HA 0.070 4.709 4.640 -0.001 0.000 0.208 66 D C 0.684 176.799 176.300 -0.308 0.000 0.960 66 D CA 0.699 54.403 54.000 -0.494 0.000 0.861 66 D CB 0.443 40.500 40.800 -1.238 0.000 0.985 66 D HN 0.844 nan 8.370 nan 0.000 0.493 67 E N -0.813 119.235 120.200 -0.252 0.000 2.388 67 E HA 0.456 4.806 4.350 -0.001 0.000 0.280 67 E C -1.770 174.739 176.600 -0.152 0.000 1.019 67 E CA -0.883 55.441 56.400 -0.125 0.000 0.806 67 E CB 1.676 31.380 29.700 0.007 0.000 1.246 67 E HN -0.226 nan 8.360 nan 0.000 0.443 68 V N 3.100 122.937 119.914 -0.128 0.000 2.540 68 V HA 0.554 4.674 4.120 -0.001 0.000 0.302 68 V C 0.051 176.087 176.094 -0.097 0.000 1.035 68 V CA -0.587 61.624 62.300 -0.148 0.000 0.873 68 V CB 1.186 32.911 31.823 -0.163 0.000 0.992 68 V HN 0.705 nan 8.190 nan 0.000 0.428 69 I N 2.891 123.392 120.570 -0.115 0.000 2.892 69 I HA 0.802 4.972 4.170 -0.001 0.000 0.306 69 I C -2.744 173.371 176.117 -0.003 0.000 1.078 69 I CA -2.719 58.551 61.300 -0.050 0.000 1.032 69 I CB 2.833 40.782 38.000 -0.085 0.000 1.229 69 I HN 0.379 nan 8.210 nan 0.000 0.435 70 P HA 0.162 nan 4.420 nan 0.000 0.278 70 P C -1.264 176.001 177.300 -0.059 0.000 1.238 70 P CA -0.059 63.082 63.100 0.067 0.000 0.794 70 P CB 1.190 32.870 31.700 -0.033 0.000 0.955 71 E N 2.016 122.164 120.200 -0.086 0.000 2.081 71 E HA 0.143 4.493 4.350 -0.001 0.000 0.276 71 E C -0.035 176.340 176.600 -0.376 0.000 0.950 71 E CA -0.474 55.798 56.400 -0.213 0.000 0.776 71 E CB 0.630 30.217 29.700 -0.188 0.000 1.094 71 E HN 0.148 nan 8.360 nan 0.000 0.402 72 K N 2.409 122.588 120.400 -0.369 0.000 2.313 72 K HA 0.144 4.463 4.320 -0.001 0.000 0.197 72 K C -0.476 175.912 176.600 -0.354 0.000 1.061 72 K CA 0.346 56.452 56.287 -0.302 0.000 0.980 72 K CB 0.382 32.785 32.500 -0.163 0.000 0.888 72 K HN 0.562 nan 8.250 nan 0.000 0.502 73 N N -3.022 115.378 118.700 -0.501 0.000 2.823 73 N HA 0.132 4.871 4.740 -0.001 0.000 0.251 73 N C -0.462 174.852 175.510 -0.327 0.000 1.392 73 N CA -0.900 51.961 53.050 -0.315 0.000 0.864 73 N CB -0.175 38.297 38.487 -0.026 0.000 1.481 73 N HN -0.119 nan 8.380 nan 0.000 0.508 74 W N 0.067 121.428 121.300 0.102 0.000 2.363 74 W HA -0.028 4.631 4.660 -0.001 0.000 0.296 74 W C 1.868 178.418 176.519 0.050 0.000 1.212 74 W CA 1.242 58.661 57.345 0.125 0.000 1.260 74 W CB -0.043 29.561 29.460 0.239 0.000 1.131 74 W HN 0.793 nan 8.180 nan 0.000 0.530 75 E N 1.412 121.762 120.200 0.250 0.000 2.347 75 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 75 E C 1.862 178.518 176.600 0.093 0.000 1.008 75 E CA 1.276 57.766 56.400 0.150 0.000 0.852 75 E CB -0.823 28.944 29.700 0.111 0.000 0.783 75 E HN 0.561 nan 8.360 nan 0.000 0.505 76 Q N 1.777 121.610 119.800 0.056 0.000 2.364 76 Q HA -0.133 4.206 4.340 -0.001 0.000 0.209 76 Q C 1.692 177.738 176.000 0.078 0.000 0.977 76 Q CA 0.911 56.744 55.803 0.048 0.000 0.885 76 Q CB -0.170 28.579 28.738 0.018 0.000 0.941 76 Q HN 0.186 nan 8.270 nan 0.000 0.464 77 K N 1.246 121.680 120.400 0.056 0.000 2.034 77 K HA -0.176 4.143 4.320 -0.001 0.000 0.214 77 K C 2.084 178.718 176.600 0.058 0.000 1.051 77 K CA 2.064 58.366 56.287 0.025 0.000 0.931 77 K CB -0.069 32.343 32.500 -0.147 0.000 0.715 77 K HN 0.245 nan 8.250 nan 0.000 0.446 78 K N 0.450 120.897 120.400 0.078 0.000 2.097 78 K HA -0.219 4.101 4.320 -0.001 0.000 0.206 78 K C 2.284 178.923 176.600 0.065 0.000 1.049 78 K CA 1.382 57.711 56.287 0.071 0.000 0.933 78 K CB -0.051 32.505 32.500 0.093 0.000 0.717 78 K HN 0.045 nan 8.250 nan 0.000 0.442 79 Q N 1.322 121.163 119.800 0.068 0.000 2.172 79 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 79 Q C 1.199 177.250 176.000 0.084 0.000 0.964 79 Q CA 1.598 57.436 55.803 0.059 0.000 0.855 79 Q CB -0.026 28.741 28.738 0.047 0.000 0.918 79 Q HN 0.181 nan 8.270 nan 0.000 0.444 80 D N -0.173 120.306 120.400 0.132 0.000 2.104 80 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 80 D C 1.769 178.202 176.300 0.221 0.000 0.994 80 D CA 1.330 55.463 54.000 0.221 0.000 0.830 80 D CB -0.182 40.768 40.800 0.250 0.000 0.959 80 D HN 0.356 nan 8.370 nan 0.000 0.452 81 I N 0.580 121.240 120.570 0.149 0.000 2.208 81 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 81 I C 2.353 178.519 176.117 0.083 0.000 1.097 81 I CA 0.816 62.186 61.300 0.116 0.000 1.363 81 I CB -0.218 37.822 38.000 0.066 0.000 1.051 81 I HN -0.000 nan 8.210 nan 0.000 0.413 82 I N 0.572 121.176 120.570 0.056 0.000 2.202 82 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 82 I C 2.085 178.196 176.117 -0.010 0.000 1.091 82 I CA 1.348 62.661 61.300 0.021 0.000 1.368 82 I CB -0.526 37.482 38.000 0.014 0.000 1.058 82 I HN 0.200 nan 8.210 nan 0.000 0.410 83 D N -0.019 120.363 120.400 -0.030 0.000 2.144 83 D HA -0.167 4.473 4.640 -0.001 0.000 0.199 83 D C 1.855 177.978 176.300 -0.295 0.000 0.984 83 D CA 1.391 55.291 54.000 -0.166 0.000 0.834 83 D CB -0.292 40.374 40.800 -0.224 0.000 0.955 83 D HN 0.435 nan 8.370 nan 0.000 0.465 84 H N 0.212 119.277 119.070 -0.008 0.000 2.529 84 H HA 0.151 4.707 4.556 -0.000 0.000 0.277 84 H C 0.109 175.416 175.328 -0.035 0.000 1.004 84 H CA -0.083 55.952 56.048 -0.023 0.000 1.167 84 H CB 0.148 29.907 29.762 -0.004 0.000 1.445 84 H HN 0.080 nan 8.280 nan 0.000 0.554 85 N N 1.226 119.949 118.700 0.038 0.000 2.727 85 N HA -0.169 4.571 4.740 -0.001 0.000 0.249 85 N C -0.215 175.317 175.510 0.036 0.000 1.048 85 N CA 0.354 53.413 53.050 0.016 0.000 0.714 85 N CB -1.013 37.460 38.487 -0.024 0.000 0.959 85 N HN 0.306 nan 8.380 nan 0.000 0.544 86 I N 0.883 121.496 120.570 0.072 0.000 2.648 86 I HA -0.011 4.159 4.170 -0.001 0.000 0.284 86 I C 1.605 177.756 176.117 0.057 0.000 1.153 86 I CA 0.474 61.820 61.300 0.077 0.000 1.426 86 I CB 0.520 38.586 38.000 0.111 0.000 1.381 86 I HN 0.125 nan 8.210 nan 0.000 0.571 87 D N 4.052 124.483 120.400 0.052 0.000 2.422 87 D HA 0.116 4.755 4.640 -0.001 0.000 0.218 87 D C -0.006 176.323 176.300 0.047 0.000 1.047 87 D CA 0.791 54.815 54.000 0.040 0.000 0.885 87 D CB 1.367 42.184 40.800 0.029 0.000 1.035 87 D HN 0.222 nan 8.370 nan 0.000 0.502 88 V N 1.516 121.464 119.914 0.057 0.000 2.638 88 V HA 0.338 4.458 4.120 -0.001 0.000 0.306 88 V C -1.165 174.984 176.094 0.092 0.000 1.052 88 V CA -0.990 61.344 62.300 0.055 0.000 0.885 88 V CB 2.529 34.361 31.823 0.016 0.000 0.999 88 V HN -0.041 nan 8.190 nan 0.000 0.424 89 F N 5.494 125.406 119.950 -0.063 0.000 2.444 89 F HA 0.844 5.370 4.527 -0.001 0.000 0.342 89 F C -0.685 175.046 175.800 -0.116 0.000 1.121 89 F CA -0.440 57.513 58.000 -0.078 0.000 0.997 89 F CB 1.556 40.488 39.000 -0.114 0.000 1.130 89 F HN 0.291 nan 8.300 nan 0.000 0.454 90 V N 6.838 126.276 119.914 -0.792 0.000 2.876 90 V HA 0.657 4.777 4.120 -0.001 0.000 0.312 90 V C -0.435 175.292 176.094 -0.611 0.000 1.085 90 V CA -0.843 61.113 62.300 -0.573 0.000 0.945 90 V CB 1.915 33.583 31.823 -0.258 0.000 1.017 90 V HN 0.793 nan 8.190 nan 0.000 0.428 91 M N 1.592 121.033 119.600 -0.264 0.000 2.622 91 M HA 0.519 4.999 4.480 -0.001 0.000 0.276 91 M C 0.217 176.670 176.300 0.256 0.000 1.265 91 M CA -0.249 55.059 55.300 0.013 0.000 0.850 91 M CB 2.035 34.730 32.600 0.158 0.000 1.720 91 M HN 0.846 nan 8.290 nan 0.000 0.465 92 G N 0.592 109.588 108.800 0.326 0.000 2.544 92 G HA2 0.246 4.206 3.960 -0.001 0.000 0.242 92 G HA3 0.246 4.206 3.960 -0.001 0.000 0.242 92 G C 0.390 175.517 174.900 0.377 0.000 1.247 92 G CA -0.216 45.067 45.100 0.306 0.000 0.840 92 G HN 0.847 nan 8.290 nan 0.000 0.578 93 D N 0.255 120.804 120.400 0.249 0.000 2.390 93 D HA -0.101 4.539 4.640 -0.001 0.000 0.235 93 D C 0.980 177.302 176.300 0.037 0.000 1.040 93 D CA 0.637 54.736 54.000 0.166 0.000 0.923 93 D CB 0.063 40.929 40.800 0.110 0.000 0.886 93 D HN 0.422 nan 8.370 nan 0.000 0.532 94 D N -1.113 119.307 120.400 0.034 0.000 2.349 94 D HA -0.106 4.534 4.640 -0.001 0.000 0.224 94 D C 0.517 176.589 176.300 -0.381 0.000 1.029 94 D CA -0.139 53.752 54.000 -0.180 0.000 0.879 94 D CB -0.855 39.811 40.800 -0.224 0.000 0.906 94 D HN 0.403 nan 8.370 nan 0.000 0.528 95 W N 0.869 122.195 121.300 0.044 0.000 2.846 95 W HA 0.238 4.898 4.660 -0.000 0.000 0.391 95 W C 0.199 176.574 176.519 -0.239 0.000 1.011 95 W CA -0.786 56.599 57.345 0.067 0.000 1.832 95 W CB 0.260 29.969 29.460 0.415 0.000 1.151 95 W HN -0.220 nan 8.180 nan 0.000 0.582 96 E N 0.681 120.664 120.200 -0.362 0.000 2.694 96 E HA 0.204 4.553 4.350 -0.001 0.000 0.250 96 E C 1.501 177.758 176.600 -0.572 0.000 0.963 96 E CA 2.034 57.910 56.400 -0.874 0.000 0.949 96 E CB 0.062 29.511 29.700 -0.419 0.000 0.911 96 E HN 0.357 nan 8.360 nan 0.000 0.500 97 G N 5.161 113.586 108.800 -0.624 0.000 2.304 97 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.252 97 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.252 97 G C 1.123 176.027 174.900 0.006 0.000 1.014 97 G CA 0.461 45.501 45.100 -0.100 0.000 0.619 97 G HN 0.533 nan 8.290 nan 0.000 0.525 98 K N -0.177 120.189 120.400 -0.057 0.000 2.209 98 K HA 0.095 4.415 4.320 -0.001 0.000 0.204 98 K C 1.198 177.600 176.600 -0.329 0.000 1.048 98 K CA 1.113 57.278 56.287 -0.203 0.000 0.940 98 K CB -0.226 32.106 32.500 -0.280 0.000 0.729 98 K HN 0.561 nan 8.250 nan 0.000 0.451 99 F N 0.580 120.685 119.950 0.259 0.000 2.855 99 F HA 0.164 4.690 4.527 -0.001 0.000 0.317 99 F C 0.710 176.319 175.800 -0.317 0.000 1.169 99 F CA -0.555 57.319 58.000 -0.209 0.000 1.299 99 F CB 0.504 39.367 39.000 -0.228 0.000 0.962 99 F HN -0.192 nan 8.300 nan 0.000 0.506 100 D N 0.450 120.906 120.400 0.094 0.000 2.310 100 D HA -0.146 4.494 4.640 -0.001 0.000 0.212 100 D C 2.038 178.351 176.300 0.022 0.000 0.965 100 D CA 0.985 55.043 54.000 0.097 0.000 0.879 100 D CB -0.254 40.643 40.800 0.161 0.000 0.921 100 D HN 0.445 nan 8.370 nan 0.000 0.510 101 F N -0.732 119.257 119.950 0.066 0.000 2.641 101 F HA 0.111 4.637 4.527 -0.001 0.000 0.298 101 F C 1.445 177.245 175.800 0.000 0.000 1.146 101 F CA 0.342 58.358 58.000 0.026 0.000 1.464 101 F CB -0.673 38.336 39.000 0.015 0.000 1.101 101 F HN -0.110 nan 8.300 nan 0.000 0.585 102 L N 0.189 121.170 121.223 -0.403 0.000 2.607 102 L HA 0.150 4.489 4.340 -0.001 0.000 0.228 102 L C 1.943 178.732 176.870 -0.136 0.000 1.123 102 L CA 0.132 54.786 54.840 -0.311 0.000 0.890 102 L CB -0.371 41.318 42.059 -0.617 0.000 1.103 102 L HN 0.089 nan 8.230 nan 0.000 0.468 103 K N 0.618 120.976 120.400 -0.069 0.000 2.280 103 K HA -0.162 4.158 4.320 -0.001 0.000 0.202 103 K C 1.294 177.897 176.600 0.006 0.000 1.047 103 K CA 1.411 57.690 56.287 -0.013 0.000 0.942 103 K CB -0.097 32.415 32.500 0.020 0.000 0.739 103 K HN 0.407 nan 8.250 nan 0.000 0.457 104 D N 0.081 120.491 120.400 0.017 0.000 2.349 104 D HA -0.123 4.517 4.640 -0.001 0.000 0.224 104 D C 1.368 177.679 176.300 0.019 0.000 1.029 104 D CA 0.733 54.749 54.000 0.026 0.000 0.879 104 D CB 0.186 41.010 40.800 0.040 0.000 0.906 104 D HN 0.244 nan 8.370 nan 0.000 0.528 105 Q N -0.810 118.993 119.800 0.006 0.000 2.422 105 Q HA 0.214 4.554 4.340 -0.001 0.000 0.255 105 Q C 0.558 176.561 176.000 0.006 0.000 0.864 105 Q CA 0.549 56.356 55.803 0.006 0.000 0.968 105 Q CB 1.456 30.194 28.738 -0.000 0.000 1.130 105 Q HN 0.505 nan 8.270 nan 0.000 0.556 106 C N -2.240 117.059 119.300 -0.002 0.000 3.284 106 C HA 0.518 4.978 4.460 -0.001 0.000 0.348 106 C C -0.843 174.157 174.990 0.017 0.000 1.448 106 C CA -1.184 57.843 59.018 0.016 0.000 1.223 106 C CB 1.129 28.889 27.740 0.034 0.000 1.588 106 C HN 0.326 nan 8.230 nan 0.000 0.451 107 E N 0.532 120.749 120.200 0.029 0.000 2.354 107 E HA 0.552 4.902 4.350 -0.001 0.000 0.269 107 E C -1.061 175.560 176.600 0.035 0.000 1.036 107 E CA -0.223 56.191 56.400 0.024 0.000 0.876 107 E CB 1.086 30.797 29.700 0.018 0.000 1.009 107 E HN 0.573 nan 8.360 nan 0.000 0.416 108 V N 4.947 124.865 119.914 0.007 0.000 2.448 108 V HA 0.353 4.473 4.120 -0.001 0.000 0.295 108 V C -0.508 175.486 176.094 -0.165 0.000 1.025 108 V CA -0.738 61.549 62.300 -0.022 0.000 0.859 108 V CB 1.693 33.494 31.823 -0.037 0.000 0.988 108 V HN 0.478 nan 8.190 nan 0.000 0.431 109 V N 5.150 124.906 119.914 -0.264 0.000 2.638 109 V HA 0.492 4.612 4.120 -0.001 0.000 0.306 109 V C -1.313 174.563 176.094 -0.362 0.000 1.052 109 V CA -0.816 61.336 62.300 -0.247 0.000 0.885 109 V CB 1.996 33.757 31.823 -0.104 0.000 0.999 109 V HN 0.766 nan 8.190 nan 0.000 0.424 110 Y N 4.646 125.002 120.300 0.094 0.000 2.331 110 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 110 Y C 0.066 176.013 175.900 0.078 0.000 0.976 110 Y CA -0.662 57.503 58.100 0.109 0.000 1.137 110 Y CB 1.491 40.035 38.460 0.139 0.000 1.172 110 Y HN 0.416 nan 8.280 nan 0.000 0.478 111 L N 6.451 127.796 121.223 0.203 0.000 2.275 111 L HA 0.437 4.777 4.340 -0.001 0.000 0.288 111 L C -2.422 174.530 176.870 0.137 0.000 1.046 111 L CA -2.306 52.613 54.840 0.132 0.000 0.805 111 L CB 1.124 43.233 42.059 0.083 0.000 1.193 111 L HN 0.343 nan 8.230 nan 0.000 0.426 112 P HA 0.048 nan 4.420 nan 0.000 0.262 112 P C -0.454 176.893 177.300 0.078 0.000 1.182 112 P CA 0.074 63.225 63.100 0.085 0.000 0.761 112 P CB 0.408 32.147 31.700 0.065 0.000 0.795 113 R N 1.446 121.988 120.500 0.070 0.000 2.827 113 R HA 0.173 4.513 4.340 -0.001 0.000 0.269 113 R C 0.266 176.586 176.300 0.034 0.000 1.048 113 R CA 0.200 56.333 56.100 0.056 0.000 1.173 113 R CB -0.065 30.255 30.300 0.033 0.000 1.070 113 R HN 0.378 nan 8.270 nan 0.000 0.498 114 T N 3.106 117.666 114.554 0.011 0.000 2.723 114 T HA 0.056 4.405 4.350 -0.001 0.000 0.297 114 T C -0.134 174.534 174.700 -0.053 0.000 0.925 114 T CA -0.430 61.672 62.100 0.003 0.000 1.030 114 T CB 0.362 69.220 68.868 -0.016 0.000 0.905 114 T HN 0.294 nan 8.240 nan 0.000 0.502 115 E N 1.645 121.847 120.200 0.002 0.000 2.415 115 E HA 0.273 4.623 4.350 -0.001 0.000 0.262 115 E C 1.384 177.982 176.600 -0.003 0.000 1.038 115 E CA 0.565 56.960 56.400 -0.008 0.000 0.921 115 E CB 0.629 30.343 29.700 0.023 0.000 0.950 115 E HN 0.969 nan 8.360 nan 0.000 0.438 116 G N 1.120 109.900 108.800 -0.032 0.000 2.157 116 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 116 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 116 G C -0.030 174.804 174.900 -0.111 0.000 0.979 116 G CA 0.300 45.404 45.100 0.007 0.000 0.650 116 G HN 0.410 nan 8.290 nan 0.000 0.529 117 I N 0.696 121.048 120.570 -0.363 0.000 2.775 117 I HA 0.719 4.889 4.170 -0.001 0.000 0.295 117 I C -0.397 175.347 176.117 -0.621 0.000 1.287 117 I CA -0.126 60.787 61.300 -0.645 0.000 1.029 117 I CB 2.193 39.309 38.000 -1.473 0.000 1.282 117 I HN 1.001 nan 8.210 nan 0.000 0.426 118 S N 2.554 117.928 115.700 -0.544 0.000 2.595 118 S HA 0.375 4.845 4.470 -0.001 0.000 0.270 118 S C 0.097 174.583 174.600 -0.190 0.000 1.145 118 S CA -0.094 57.905 58.200 -0.335 0.000 0.825 118 S CB 1.209 64.311 63.200 -0.164 0.000 1.107 118 S HN 0.560 nan 8.310 nan 0.000 0.461 119 T N 1.544 116.093 114.554 -0.009 0.000 2.915 119 T HA -0.035 4.314 4.350 -0.001 0.000 0.269 119 T C 2.062 176.766 174.700 0.006 0.000 1.071 119 T CA 2.040 64.173 62.100 0.055 0.000 1.132 119 T CB -0.805 68.135 68.868 0.120 0.000 0.878 119 T HN 0.940 nan 8.240 nan 0.000 0.479 120 T N 0.687 115.233 114.554 -0.014 0.000 2.812 120 T HA 0.015 4.364 4.350 -0.001 0.000 0.264 120 T C 1.895 176.576 174.700 -0.032 0.000 1.042 120 T CA 0.894 62.984 62.100 -0.018 0.000 1.140 120 T CB -0.168 68.688 68.868 -0.020 0.000 0.870 120 T HN 0.329 nan 8.240 nan 0.000 0.445 121 K N 1.064 121.431 120.400 -0.055 0.000 2.057 121 K HA -0.015 4.304 4.320 -0.001 0.000 0.207 121 K C 2.301 178.878 176.600 -0.038 0.000 1.049 121 K CA 1.235 57.491 56.287 -0.051 0.000 0.931 121 K CB -0.418 32.037 32.500 -0.075 0.000 0.714 121 K HN 0.446 nan 8.250 nan 0.000 0.440 122 I N 1.237 121.781 120.570 -0.043 0.000 2.127 122 I HA -0.320 3.850 4.170 -0.001 0.000 0.241 122 I C 2.271 178.373 176.117 -0.025 0.000 1.075 122 I CA 1.565 62.851 61.300 -0.023 0.000 1.334 122 I CB -0.278 37.718 38.000 -0.007 0.000 1.040 122 I HN 0.160 nan 8.210 nan 0.000 0.405 123 K N 0.676 121.059 120.400 -0.029 0.000 2.026 123 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 123 K C 2.078 178.660 176.600 -0.029 0.000 1.048 123 K CA 1.504 57.768 56.287 -0.038 0.000 0.929 123 K CB -0.234 32.248 32.500 -0.030 0.000 0.713 123 K HN 0.326 nan 8.250 nan 0.000 0.439 124 E N 0.945 121.133 120.200 -0.022 0.000 2.070 124 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 124 E C 1.984 178.575 176.600 -0.015 0.000 1.004 124 E CA 1.490 57.880 56.400 -0.017 0.000 0.805 124 E CB 0.043 29.733 29.700 -0.016 0.000 0.744 124 E HN 0.352 nan 8.360 nan 0.000 0.451 125 E N 0.241 120.433 120.200 -0.014 0.000 2.158 125 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 125 E C 1.081 177.675 176.600 -0.010 0.000 0.982 125 E CA 0.136 56.531 56.400 -0.008 0.000 0.823 125 E CB 0.145 29.844 29.700 -0.002 0.000 0.766 125 E HN 0.223 nan 8.360 nan 0.000 0.468 126 I N 0.000 120.560 120.570 -0.017 0.000 2.984 126 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 126 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 126 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 126 I HN 0.000 nan 8.210 nan 0.000 0.494