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 3d6c_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LEVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.017 176.870 0.245 0.000 1.165 7 L CA 0.000 54.954 54.840 0.190 0.000 0.813 7 L CB 0.000 42.140 42.059 0.134 0.000 0.961 8 H N -0.045 119.102 119.070 0.128 0.000 2.996 8 H HA 0.532 5.085 4.556 -0.005 0.000 0.368 8 H C -1.811 173.584 175.328 0.111 0.000 1.185 8 H CA -1.062 55.043 56.048 0.094 0.000 1.160 8 H CB 2.217 32.031 29.762 0.086 0.000 1.820 8 H HN 0.474 nan 8.280 nan 0.000 0.547 9 K N 1.805 122.227 120.400 0.036 0.000 2.172 9 K HA 0.315 4.632 4.320 -0.005 0.000 0.276 9 K C -0.419 176.218 176.600 0.061 0.000 1.013 9 K CA -0.428 55.843 56.287 -0.026 0.000 0.913 9 K CB 1.499 33.922 32.500 -0.128 0.000 1.055 9 K HN 0.571 nan 8.250 nan 0.000 0.461 10 E N 3.179 123.421 120.200 0.070 0.000 2.238 10 E HA 0.288 4.635 4.350 -0.005 0.000 0.267 10 E C -2.477 174.200 176.600 0.127 0.000 0.887 10 E CA -2.357 54.145 56.400 0.169 0.000 0.769 10 E CB 1.734 31.634 29.700 0.333 0.000 1.187 10 E HN 0.328 nan 8.360 nan 0.000 0.416 11 P HA 0.159 nan 4.420 nan 0.000 0.271 11 P C -1.213 176.149 177.300 0.103 0.000 1.218 11 P CA -0.031 63.113 63.100 0.073 0.000 0.780 11 P CB 0.987 32.717 31.700 0.050 0.000 0.901 12 A N 1.644 124.499 122.820 0.058 0.000 2.602 12 A HA 0.735 5.052 4.320 -0.005 0.000 0.290 12 A C -1.012 176.585 177.584 0.021 0.000 1.114 12 A CA -0.442 51.633 52.037 0.063 0.000 0.683 12 A CB 1.088 20.089 19.000 0.001 0.000 1.281 12 A HN 0.403 nan 8.150 nan 0.000 0.416 13 T N 1.206 115.778 114.554 0.030 0.000 2.824 13 T HA 0.493 4.840 4.350 -0.005 0.000 0.282 13 T C -0.433 174.276 174.700 0.015 0.000 0.993 13 T CA -0.344 61.767 62.100 0.019 0.000 0.967 13 T CB 1.133 70.018 68.868 0.028 0.000 0.960 13 T HN 0.767 nan 8.240 nan 0.000 0.441 14 L N 4.048 125.272 121.223 0.001 0.000 2.499 14 L HA 0.292 4.628 4.340 -0.005 0.000 0.273 14 L C 0.510 177.392 176.870 0.021 0.000 1.195 14 L CA 0.656 55.498 54.840 0.004 0.000 0.882 14 L CB -0.104 41.951 42.059 -0.006 0.000 1.133 14 L HN 0.751 nan 8.230 nan 0.000 0.483 15 I N 2.591 123.181 120.570 0.033 0.000 2.900 15 I HA 0.186 4.353 4.170 -0.005 0.000 0.251 15 I C 0.327 176.461 176.117 0.028 0.000 1.102 15 I CA 0.045 61.367 61.300 0.036 0.000 1.457 15 I CB 0.120 38.152 38.000 0.054 0.000 1.285 15 I HN 0.579 nan 8.210 nan 0.000 0.459 16 K N 1.100 121.519 120.400 0.031 0.000 2.571 16 K HA 0.545 4.862 4.320 -0.005 0.000 0.252 16 K C -1.386 175.228 176.600 0.024 0.000 0.956 16 K CA -0.584 55.718 56.287 0.024 0.000 0.822 16 K CB 1.809 34.325 32.500 0.026 0.000 1.286 16 K HN 0.060 nan 8.250 nan 0.000 0.439 17 A N 5.053 127.883 122.820 0.016 0.000 2.454 17 A HA 0.290 4.607 4.320 -0.005 0.000 0.260 17 A C 0.659 178.254 177.584 0.019 0.000 1.106 17 A CA -0.173 51.874 52.037 0.016 0.000 0.780 17 A CB -0.184 18.822 19.000 0.010 0.000 1.044 17 A HN 0.815 nan 8.150 nan 0.000 0.498 18 I N 0.690 121.274 120.570 0.023 0.000 2.685 18 I HA 0.138 4.305 4.170 -0.005 0.000 0.251 18 I C 0.606 176.734 176.117 0.018 0.000 1.102 18 I CA 0.646 61.958 61.300 0.019 0.000 1.442 18 I CB 0.085 38.096 38.000 0.018 0.000 1.194 18 I HN 0.848 nan 8.210 nan 0.000 0.448 19 D N -0.941 119.472 120.400 0.022 0.000 2.825 19 D HA 0.121 4.758 4.640 -0.005 0.000 0.327 19 D C 0.983 177.304 176.300 0.036 0.000 1.277 19 D CA 0.078 54.093 54.000 0.025 0.000 0.950 19 D CB 0.338 41.149 40.800 0.018 0.000 1.438 19 D HN -0.019 nan 8.370 nan 0.000 0.526 20 G N -0.167 108.658 108.800 0.041 0.000 2.597 20 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.222 20 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.222 20 G C 0.732 175.660 174.900 0.046 0.000 1.135 20 G CA 2.132 47.263 45.100 0.053 0.000 0.759 20 G HN 0.776 nan 8.290 nan 0.000 0.595 21 D N -2.214 118.205 120.400 0.031 0.000 2.503 21 D HA 0.184 4.820 4.640 -0.005 0.000 0.218 21 D C 0.251 176.564 176.300 0.022 0.000 1.183 21 D CA -0.072 53.943 54.000 0.026 0.000 0.827 21 D CB 0.059 40.876 40.800 0.028 0.000 1.034 21 D HN 0.092 nan 8.370 nan 0.000 0.510 22 T N 0.468 115.036 114.554 0.024 0.000 2.879 22 T HA 0.605 4.952 4.350 -0.005 0.000 0.290 22 T C -0.587 174.138 174.700 0.041 0.000 0.993 22 T CA -0.734 61.384 62.100 0.030 0.000 0.975 22 T CB 2.172 71.046 68.868 0.009 0.000 0.981 22 T HN 0.165 nan 8.240 nan 0.000 0.439 23 V N 0.396 120.351 119.914 0.068 0.000 2.971 23 V HA 0.876 4.993 4.120 -0.005 0.000 0.309 23 V C -1.014 175.150 176.094 0.116 0.000 1.130 23 V CA -1.336 61.004 62.300 0.066 0.000 0.964 23 V CB 2.174 34.018 31.823 0.034 0.000 1.029 23 V HN 0.686 nan 8.190 nan 0.000 0.427 24 K N 3.233 123.690 120.400 0.095 0.000 2.183 24 K HA 0.807 5.124 4.320 -0.005 0.000 0.274 24 K C -1.239 175.437 176.600 0.127 0.000 1.009 24 K CA -0.383 55.980 56.287 0.128 0.000 0.888 24 K CB 1.170 33.721 32.500 0.086 0.000 1.078 24 K HN 0.879 nan 8.250 nan 0.000 0.459 25 L N 3.398 124.743 121.223 0.203 0.000 2.333 25 L HA 0.544 4.881 4.340 -0.005 0.000 0.263 25 L C -0.610 176.380 176.870 0.199 0.000 1.014 25 L CA -1.516 53.413 54.840 0.149 0.000 0.820 25 L CB 1.908 43.986 42.059 0.032 0.000 1.352 25 L HN 0.606 nan 8.230 nan 0.000 0.421 26 M N 2.454 122.140 119.600 0.144 0.000 2.105 26 M HA 0.272 4.749 4.480 -0.005 0.000 0.350 26 M C -1.397 175.037 176.300 0.223 0.000 1.308 26 M CA -0.019 55.375 55.300 0.157 0.000 1.108 26 M CB 0.086 32.739 32.600 0.088 0.000 1.622 26 M HN 0.330 nan 8.290 nan 0.000 0.468 27 Y N 5.524 125.921 120.300 0.162 0.000 2.338 27 Y HA 0.404 4.951 4.550 -0.004 0.000 0.333 27 Y C -0.194 175.804 175.900 0.164 0.000 0.968 27 Y CA -0.775 57.440 58.100 0.192 0.000 1.123 27 Y CB 0.909 39.603 38.460 0.390 0.000 1.165 27 Y HN 0.714 nan 8.280 nan 0.000 0.452 28 K N 4.544 124.648 120.400 -0.494 0.000 3.035 28 K HA -0.207 4.110 4.320 -0.005 0.000 0.262 28 K C 0.897 177.421 176.600 -0.126 0.000 1.024 28 K CA 1.159 57.222 56.287 -0.373 0.000 0.748 28 K CB -1.834 30.357 32.500 -0.515 0.000 1.247 28 K HN 1.533 nan 8.250 nan 0.000 0.482 29 G N -1.324 107.447 108.800 -0.049 0.000 2.179 29 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.260 29 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.260 29 G C -0.170 174.748 174.900 0.030 0.000 0.977 29 G CA 0.481 45.579 45.100 -0.003 0.000 0.641 29 G HN 0.307 nan 8.290 nan 0.000 0.533 30 Q N 0.550 120.387 119.800 0.061 0.000 2.337 30 Q HA 0.453 4.790 4.340 -0.005 0.000 0.266 30 Q C -2.591 173.493 176.000 0.139 0.000 1.023 30 Q CA -1.855 54.002 55.803 0.089 0.000 0.829 30 Q CB 2.824 31.615 28.738 0.088 0.000 1.306 30 Q HN 0.260 nan 8.270 nan 0.000 0.449 31 P HA 0.200 nan 4.420 nan 0.000 0.271 31 P C -0.737 176.649 177.300 0.143 0.000 1.216 31 P CA -0.017 63.160 63.100 0.129 0.000 0.771 31 P CB 0.792 32.544 31.700 0.087 0.000 0.864 32 M N 1.588 121.301 119.600 0.188 0.000 2.413 32 M HA 0.261 4.738 4.480 -0.005 0.000 0.287 32 M C -1.085 175.298 176.300 0.139 0.000 1.186 32 M CA -0.325 55.053 55.300 0.130 0.000 0.927 32 M CB 2.326 35.017 32.600 0.152 0.000 1.715 32 M HN 0.092 nan 8.290 nan 0.000 0.478 33 T N 3.970 118.536 114.554 0.020 0.000 2.794 33 T HA 0.470 4.817 4.350 -0.005 0.000 0.296 33 T C -0.998 173.639 174.700 -0.104 0.000 0.949 33 T CA 0.203 62.324 62.100 0.034 0.000 1.101 33 T CB -0.025 68.847 68.868 0.007 0.000 0.905 33 T HN 0.322 nan 8.240 nan 0.000 0.516 34 F N 2.223 122.158 119.950 -0.025 0.000 2.469 34 F HA 0.624 5.147 4.527 -0.006 0.000 0.332 34 F C 0.477 176.238 175.800 -0.064 0.000 1.103 34 F CA -1.130 56.831 58.000 -0.064 0.000 0.979 34 F CB 1.620 40.552 39.000 -0.113 0.000 1.137 34 F HN 0.276 nan 8.300 nan 0.000 0.463 35 R N 2.860 123.401 120.500 0.068 0.000 2.445 35 R HA 0.576 4.913 4.340 -0.005 0.000 0.308 35 R C -1.711 174.587 176.300 -0.003 0.000 0.961 35 R CA -0.693 55.419 56.100 0.019 0.000 0.862 35 R CB 0.687 30.973 30.300 -0.023 0.000 1.144 35 R HN 0.485 nan 8.270 nan 0.000 0.447 36 L N 5.218 126.433 121.223 -0.014 0.000 2.462 36 L HA 0.212 4.548 4.340 -0.005 0.000 0.272 36 L C 0.129 176.946 176.870 -0.087 0.000 1.166 36 L CA 0.339 55.144 54.840 -0.060 0.000 0.880 36 L CB 0.089 42.130 42.059 -0.029 0.000 1.142 36 L HN 0.619 nan 8.230 nan 0.000 0.473 37 L N 4.804 125.891 121.223 -0.225 0.000 2.456 37 L HA 0.030 4.367 4.340 -0.005 0.000 0.272 37 L C 1.115 177.957 176.870 -0.046 0.000 1.189 37 L CA 0.104 54.799 54.840 -0.241 0.000 0.846 37 L CB 0.063 41.730 42.059 -0.653 0.000 1.111 37 L HN 0.746 nan 8.230 nan 0.000 0.475 38 E N -0.553 119.651 120.200 0.007 0.000 3.496 38 E HA -0.217 4.130 4.350 -0.005 0.000 0.300 38 E C -0.546 176.085 176.600 0.051 0.000 0.877 38 E CA 0.689 57.123 56.400 0.057 0.000 1.050 38 E CB -1.327 28.472 29.700 0.164 0.000 1.532 38 E HN 0.475 nan 8.360 nan 0.000 0.447 39 V N -2.640 117.307 119.914 0.056 0.000 3.160 39 V HA 0.851 4.968 4.120 -0.005 0.000 0.310 39 V C -1.032 175.100 176.094 0.065 0.000 1.181 39 V CA -0.835 61.488 62.300 0.039 0.000 1.047 39 V CB 2.697 34.539 31.823 0.032 0.000 1.068 39 V HN 0.022 nan 8.190 nan 0.000 0.441 40 D N 1.105 121.517 120.400 0.019 0.000 2.763 40 D HA 0.585 5.222 4.640 -0.005 0.000 0.235 40 D C -0.233 176.064 176.300 -0.006 0.000 1.334 40 D CA 0.227 54.253 54.000 0.043 0.000 0.950 40 D CB 2.068 42.875 40.800 0.011 0.000 1.433 40 D HN 1.165 nan 8.370 nan 0.000 0.580 41 T N 1.121 115.679 114.554 0.007 0.000 2.899 41 T HA 0.721 5.068 4.350 -0.005 0.000 0.284 41 T C -2.365 172.328 174.700 -0.011 0.000 1.004 41 T CA -1.710 60.379 62.100 -0.018 0.000 1.043 41 T CB 1.340 70.206 68.868 -0.003 0.000 1.013 41 T HN 0.090 nan 8.240 nan 0.000 0.518 42 P HA 0.305 nan 4.420 nan 0.000 0.272 42 P C -0.305 176.997 177.300 0.002 0.000 1.230 42 P CA -0.404 62.689 63.100 -0.012 0.000 0.788 42 P CB 0.337 32.034 31.700 -0.005 0.000 0.949 43 E N 0.427 120.628 120.200 0.003 0.000 2.373 43 E HA 0.153 4.500 4.350 -0.005 0.000 0.267 43 E C 0.547 177.154 176.600 0.012 0.000 1.032 43 E CA 0.460 56.868 56.400 0.013 0.000 0.889 43 E CB 0.104 29.816 29.700 0.018 0.000 0.984 43 E HN 0.510 nan 8.360 nan 0.000 0.425 44 T N 0.412 114.976 114.554 0.016 0.000 3.016 44 T HA 0.258 4.605 4.350 -0.005 0.000 0.271 44 T C 0.757 175.466 174.700 0.014 0.000 0.968 44 T CA -0.432 61.675 62.100 0.011 0.000 0.891 44 T CB 0.222 69.094 68.868 0.007 0.000 1.149 44 T HN 0.244 nan 8.240 nan 0.000 0.524 45 K N 0.301 120.718 120.400 0.027 0.000 2.380 45 K HA 0.202 4.519 4.320 -0.005 0.000 0.200 45 K C 0.432 177.047 176.600 0.026 0.000 1.201 45 K CA 0.069 56.366 56.287 0.017 0.000 0.916 45 K CB -0.237 32.267 32.500 0.007 0.000 1.187 45 K HN 0.399 nan 8.250 nan 0.000 0.498 46 H N 4.546 123.600 119.070 -0.026 0.000 2.819 46 H HA 0.083 4.634 4.556 -0.007 0.000 0.303 46 H C -1.754 173.564 175.328 -0.016 0.000 1.058 46 H CA -1.434 54.599 56.048 -0.024 0.000 1.471 46 H CB 1.506 31.250 29.762 -0.029 0.000 1.480 46 H HN -0.113 nan 8.280 nan 0.000 0.517 47 P HA -0.102 nan 4.420 nan 0.000 0.226 47 P C 1.380 178.753 177.300 0.121 0.000 1.153 47 P CA 0.741 63.853 63.100 0.020 0.000 0.777 47 P CB 0.557 32.218 31.700 -0.065 0.000 0.794 48 K N 1.349 121.950 120.400 0.335 0.000 1.978 48 K HA -0.156 4.161 4.320 -0.005 0.000 0.214 48 K C 2.076 178.745 176.600 0.116 0.000 1.049 48 K CA 1.766 58.194 56.287 0.235 0.000 0.939 48 K CB -0.205 32.441 32.500 0.245 0.000 0.721 48 K HN -0.073 nan 8.250 nan 0.000 0.441 49 K N -0.231 120.229 120.400 0.101 0.000 2.296 49 K HA 0.054 4.371 4.320 -0.005 0.000 0.200 49 K C 0.722 177.342 176.600 0.034 0.000 1.048 49 K CA 0.477 56.785 56.287 0.035 0.000 0.966 49 K CB 0.098 32.600 32.500 0.002 0.000 0.754 49 K HN 0.539 nan 8.250 nan 0.000 0.466 50 G N 0.543 109.375 108.800 0.052 0.000 2.782 50 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.228 50 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.228 50 G C -0.493 174.415 174.900 0.014 0.000 1.372 50 G CA -0.638 44.478 45.100 0.026 0.000 0.862 50 G HN -0.012 nan 8.290 nan 0.000 0.547 51 V N 1.775 121.687 119.914 -0.002 0.000 2.387 51 V HA 0.275 4.392 4.120 -0.005 0.000 0.260 51 V C 0.958 177.036 176.094 -0.026 0.000 1.054 51 V CA 0.341 62.633 62.300 -0.013 0.000 0.967 51 V CB 0.468 32.278 31.823 -0.021 0.000 1.036 51 V HN 0.626 nan 8.190 nan 0.000 0.481 52 E N 3.275 123.462 120.200 -0.022 0.000 2.374 52 E HA 0.227 4.574 4.350 -0.005 0.000 0.260 52 E C 0.075 176.641 176.600 -0.056 0.000 1.101 52 E CA -0.646 55.735 56.400 -0.031 0.000 0.907 52 E CB 1.094 30.782 29.700 -0.020 0.000 1.014 52 E HN 0.485 nan 8.360 nan 0.000 0.427 53 K N 1.548 121.900 120.400 -0.079 0.000 2.451 53 K HA -0.083 4.234 4.320 -0.005 0.000 0.280 53 K C -0.871 175.679 176.600 -0.084 0.000 1.020 53 K CA 0.405 56.579 56.287 -0.188 0.000 1.008 53 K CB 0.062 32.448 32.500 -0.190 0.000 0.917 53 K HN 0.530 nan 8.250 nan 0.000 0.478 54 Y N 0.112 120.367 120.300 -0.075 0.000 4.879 54 Y HA -0.265 4.279 4.550 -0.010 0.000 0.247 54 Y C 1.255 177.113 175.900 -0.070 0.000 0.985 54 Y CA 0.734 58.784 58.100 -0.084 0.000 2.000 54 Y CB -2.041 36.342 38.460 -0.129 0.000 1.519 54 Y HN 0.894 nan 8.280 nan 0.000 0.613 55 G N -0.021 108.793 108.800 0.023 0.000 2.434 55 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.214 55 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.214 55 G C -0.536 174.376 174.900 0.020 0.000 1.202 55 G CA 1.478 46.587 45.100 0.015 0.000 0.788 55 G HN 0.379 nan 8.290 nan 0.000 0.539 56 P HA -0.002 nan 4.420 nan 0.000 0.218 56 P C 1.379 178.704 177.300 0.041 0.000 1.149 56 P CA 1.182 64.290 63.100 0.013 0.000 0.817 56 P CB 0.114 31.808 31.700 -0.009 0.000 0.785 57 E N -0.375 119.859 120.200 0.058 0.000 2.072 57 E HA -0.066 4.281 4.350 -0.005 0.000 0.190 57 E C 2.165 178.831 176.600 0.110 0.000 0.982 57 E CA 1.315 57.775 56.400 0.099 0.000 0.803 57 E CB -1.144 28.648 29.700 0.154 0.000 0.755 57 E HN 0.097 nan 8.360 nan 0.000 0.453 58 A N 0.460 123.326 122.820 0.078 0.000 1.902 58 A HA -0.208 4.108 4.320 -0.005 0.000 0.217 58 A C 2.332 179.984 177.584 0.114 0.000 1.181 58 A CA 1.866 53.939 52.037 0.061 0.000 0.623 58 A CB -0.749 18.259 19.000 0.012 0.000 0.818 58 A HN 0.194 nan 8.150 nan 0.000 0.443 59 S N -0.154 115.594 115.700 0.080 0.000 2.365 59 S HA -0.132 4.335 4.470 -0.005 0.000 0.225 59 S C 2.303 176.954 174.600 0.086 0.000 1.039 59 S CA 1.455 59.697 58.200 0.071 0.000 1.033 59 S CB -0.506 62.720 63.200 0.043 0.000 0.887 59 S HN 0.823 nan 8.310 nan 0.000 0.447 60 A N 0.538 123.415 122.820 0.095 0.000 1.930 60 A HA -0.004 4.313 4.320 -0.005 0.000 0.217 60 A C 1.887 179.536 177.584 0.108 0.000 1.175 60 A CA 1.177 53.263 52.037 0.083 0.000 0.627 60 A CB -0.804 18.243 19.000 0.077 0.000 0.815 60 A HN 0.491 nan 8.150 nan 0.000 0.443 61 F N 1.284 121.237 119.950 0.005 0.000 2.069 61 F HA -0.194 4.331 4.527 -0.002 0.000 0.298 61 F C 2.553 178.349 175.800 -0.006 0.000 1.113 61 F CA 2.472 60.473 58.000 0.000 0.000 1.214 61 F CB -0.573 38.428 39.000 0.001 0.000 0.978 61 F HN 0.208 nan 8.300 nan 0.000 0.474 62 T N 0.537 115.221 114.554 0.218 0.000 2.708 62 T HA -0.254 4.093 4.350 -0.005 0.000 0.266 62 T C 1.969 176.661 174.700 -0.013 0.000 1.037 62 T CA 1.737 63.889 62.100 0.087 0.000 1.146 62 T CB -0.377 68.559 68.868 0.114 0.000 0.865 62 T HN 0.253 nan 8.240 nan 0.000 0.435 63 K N 1.195 121.598 120.400 0.005 0.000 2.020 63 K HA -0.198 4.119 4.320 -0.005 0.000 0.212 63 K C 2.376 178.944 176.600 -0.054 0.000 1.050 63 K CA 1.715 57.993 56.287 -0.016 0.000 0.929 63 K CB -0.148 32.353 32.500 0.001 0.000 0.714 63 K HN 0.225 nan 8.250 nan 0.000 0.443 64 K N 0.467 120.818 120.400 -0.083 0.000 2.026 64 K HA -0.173 4.144 4.320 -0.005 0.000 0.208 64 K C 2.289 178.797 176.600 -0.154 0.000 1.048 64 K CA 1.661 57.880 56.287 -0.113 0.000 0.929 64 K CB -0.152 32.268 32.500 -0.132 0.000 0.713 64 K HN 0.208 nan 8.250 nan 0.000 0.439 65 M N 0.927 120.384 119.600 -0.238 0.000 2.080 65 M HA -0.176 4.301 4.480 -0.005 0.000 0.260 65 M C 1.969 178.194 176.300 -0.125 0.000 1.068 65 M CA 2.022 57.182 55.300 -0.233 0.000 1.109 65 M CB 0.018 32.423 32.600 -0.325 0.000 1.342 65 M HN 0.191 nan 8.290 nan 0.000 0.405 66 V N -2.994 116.865 119.914 -0.092 0.000 2.488 66 V HA -0.090 4.027 4.120 -0.005 0.000 0.246 66 V C 1.661 177.727 176.094 -0.047 0.000 1.046 66 V CA 1.647 63.911 62.300 -0.060 0.000 1.053 66 V CB -1.112 30.683 31.823 -0.046 0.000 0.679 66 V HN 0.488 nan 8.190 nan 0.000 0.458 67 E N 1.099 121.271 120.200 -0.047 0.000 2.152 67 E HA -0.124 4.223 4.350 -0.005 0.000 0.192 67 E C 1.776 178.355 176.600 -0.036 0.000 0.983 67 E CA 1.293 57.673 56.400 -0.034 0.000 0.818 67 E CB -0.141 29.542 29.700 -0.029 0.000 0.758 67 E HN 0.599 nan 8.360 nan 0.000 0.467 68 N N 0.375 119.045 118.700 -0.050 0.000 2.463 68 N HA 0.029 4.766 4.740 -0.005 0.000 0.181 68 N C -0.095 175.391 175.510 -0.039 0.000 1.078 68 N CA 0.272 53.294 53.050 -0.046 0.000 0.902 68 N CB 0.165 38.616 38.487 -0.060 0.000 0.970 68 N HN 0.027 nan 8.380 nan 0.000 0.451 69 A N 0.869 123.666 122.820 -0.039 0.000 2.425 69 A HA 0.139 4.456 4.320 -0.005 0.000 0.249 69 A C 1.129 178.701 177.584 -0.019 0.000 1.084 69 A CA -0.208 51.811 52.037 -0.029 0.000 0.781 69 A CB 0.609 19.593 19.000 -0.027 0.000 1.019 69 A HN 0.136 nan 8.150 nan 0.000 0.490 70 K N 0.672 121.064 120.400 -0.014 0.000 2.062 70 K HA -0.035 4.282 4.320 -0.005 0.000 0.205 70 K C -0.116 176.481 176.600 -0.006 0.000 1.051 70 K CA 1.204 57.486 56.287 -0.009 0.000 0.941 70 K CB -0.052 32.444 32.500 -0.007 0.000 0.719 70 K HN 0.622 nan 8.250 nan 0.000 0.440 71 K N 0.873 121.270 120.400 -0.004 0.000 2.507 71 K HA 0.342 4.659 4.320 -0.005 0.000 0.251 71 K C -1.175 175.428 176.600 0.004 0.000 0.943 71 K CA -0.443 55.844 56.287 0.000 0.000 0.794 71 K CB 2.214 34.715 32.500 0.002 0.000 1.188 71 K HN -0.139 nan 8.250 nan 0.000 0.428 72 I N 2.610 123.179 120.570 -0.001 0.000 2.392 72 I HA 0.351 4.518 4.170 -0.005 0.000 0.295 72 I C -0.056 176.060 176.117 -0.002 0.000 0.985 72 I CA -0.470 60.826 61.300 -0.007 0.000 1.221 72 I CB 1.631 39.609 38.000 -0.036 0.000 1.366 72 I HN 0.672 nan 8.210 nan 0.000 0.467 73 E N 3.764 123.976 120.200 0.020 0.000 2.317 73 E HA 0.569 4.916 4.350 -0.005 0.000 0.270 73 E C -1.128 175.467 176.600 -0.009 0.000 0.885 73 E CA -0.775 55.637 56.400 0.020 0.000 0.760 73 E CB 3.277 32.994 29.700 0.029 0.000 1.227 73 E HN 0.427 nan 8.360 nan 0.000 0.434 74 V N -0.711 119.138 119.914 -0.108 0.000 2.581 74 V HA 0.603 4.720 4.120 -0.005 0.000 0.303 74 V C -0.496 175.502 176.094 -0.161 0.000 1.041 74 V CA -0.579 61.552 62.300 -0.282 0.000 0.907 74 V CB 1.697 33.078 31.823 -0.738 0.000 0.994 74 V HN 0.795 nan 8.190 nan 0.000 0.442 75 E N 3.602 123.743 120.200 -0.098 0.000 2.325 75 E HA 0.440 4.787 4.350 -0.005 0.000 0.248 75 E C -1.370 175.235 176.600 0.009 0.000 0.912 75 E CA -0.669 55.763 56.400 0.053 0.000 0.782 75 E CB 0.998 30.929 29.700 0.385 0.000 1.264 75 E HN 0.691 nan 8.360 nan 0.000 0.417 76 F N 2.021 122.002 119.950 0.052 0.000 2.496 76 F HA 0.089 4.613 4.527 -0.005 0.000 0.344 76 F C 1.383 177.266 175.800 0.138 0.000 1.155 76 F CA 0.249 58.282 58.000 0.054 0.000 1.302 76 F CB 0.378 39.388 39.000 0.017 0.000 1.159 76 F HN 0.454 nan 8.300 nan 0.000 0.595 77 D N 0.806 121.402 120.400 0.326 0.000 2.511 77 D HA 0.116 4.753 4.640 -0.005 0.000 0.276 77 D C 0.885 177.306 176.300 0.202 0.000 1.220 77 D CA -0.343 53.832 54.000 0.292 0.000 1.077 77 D CB 0.916 41.900 40.800 0.305 0.000 1.126 77 D HN 0.583 nan 8.370 nan 0.000 0.583 78 K N -0.702 119.785 120.400 0.145 0.000 2.486 78 K HA 0.212 4.529 4.320 -0.005 0.000 0.194 78 K C 1.027 177.681 176.600 0.089 0.000 1.033 78 K CA 0.018 56.368 56.287 0.106 0.000 1.004 78 K CB 0.207 32.754 32.500 0.078 0.000 0.798 78 K HN 0.202 nan 8.250 nan 0.000 0.495 79 G N 0.788 109.648 108.800 0.100 0.000 2.849 79 G HA2 0.128 4.085 3.960 -0.005 0.000 0.174 79 G HA3 0.128 4.085 3.960 -0.005 0.000 0.174 79 G C -1.037 173.908 174.900 0.074 0.000 1.370 79 G CA -0.847 44.304 45.100 0.084 0.000 1.040 79 G HN 0.181 nan 8.290 nan 0.000 0.582 80 Q N -0.435 119.408 119.800 0.071 0.000 2.330 80 Q HA 0.185 4.522 4.340 -0.005 0.000 0.279 80 Q C 0.655 176.692 176.000 0.062 0.000 1.024 80 Q CA 0.339 56.171 55.803 0.049 0.000 0.900 80 Q CB 1.062 29.831 28.738 0.052 0.000 1.221 80 Q HN 0.317 nan 8.270 nan 0.000 0.396 81 R N 0.087 120.600 120.500 0.021 0.000 2.334 81 R HA 0.062 4.399 4.340 -0.005 0.000 0.212 81 R C 0.217 176.554 176.300 0.061 0.000 0.897 81 R CA 0.439 56.572 56.100 0.055 0.000 1.056 81 R CB 0.794 30.974 30.300 -0.201 0.000 1.046 81 R HN 0.711 nan 8.270 nan 0.000 0.513 82 T N -1.666 112.891 114.554 0.004 0.000 2.909 82 T HA 0.412 4.759 4.350 -0.005 0.000 0.299 82 T C -0.590 174.107 174.700 -0.006 0.000 1.073 82 T CA -1.184 60.904 62.100 -0.021 0.000 0.999 82 T CB 2.171 71.007 68.868 -0.053 0.000 1.098 82 T HN 0.021 nan 8.240 nan 0.000 0.477 83 D N 1.409 121.810 120.400 0.001 0.000 2.440 83 D HA 0.285 4.922 4.640 -0.005 0.000 0.269 83 D C 0.962 177.238 176.300 -0.040 0.000 1.249 83 D CA -0.793 53.218 54.000 0.018 0.000 1.055 83 D CB 0.597 41.447 40.800 0.083 0.000 1.104 83 D HN 0.608 nan 8.370 nan 0.000 0.561 84 K N -1.468 118.853 120.400 -0.132 0.000 2.439 84 K HA -0.058 4.258 4.320 -0.005 0.000 0.197 84 K C 0.704 177.071 176.600 -0.388 0.000 1.041 84 K CA 0.630 56.735 56.287 -0.303 0.000 0.970 84 K CB -0.206 32.035 32.500 -0.432 0.000 0.773 84 K HN 0.407 nan 8.250 nan 0.000 0.479 85 Y N -0.242 120.032 120.300 -0.043 0.000 2.468 85 Y HA 0.165 4.713 4.550 -0.004 0.000 0.268 85 Y C 1.408 177.280 175.900 -0.046 0.000 1.177 85 Y CA 0.117 58.194 58.100 -0.039 0.000 1.265 85 Y CB 0.600 39.038 38.460 -0.038 0.000 1.103 85 Y HN 0.178 nan 8.280 nan 0.000 0.522 86 G N 0.814 109.637 108.800 0.037 0.000 2.162 86 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.260 86 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.260 86 G C 0.285 175.160 174.900 -0.041 0.000 0.976 86 G CA -0.370 44.725 45.100 -0.008 0.000 0.655 86 G HN 0.344 nan 8.290 nan 0.000 0.533 87 R N 0.666 121.154 120.500 -0.019 0.000 2.298 87 R HA 0.465 4.802 4.340 -0.005 0.000 0.310 87 R C 1.166 177.345 176.300 -0.201 0.000 1.068 87 R CA 0.118 56.155 56.100 -0.106 0.000 0.957 87 R CB 0.811 31.086 30.300 -0.042 0.000 1.003 87 R HN 0.297 nan 8.270 nan 0.000 0.454 88 G N 3.375 111.882 108.800 -0.488 0.000 2.353 88 G HA2 0.144 4.101 3.960 -0.005 0.000 0.239 88 G HA3 0.144 4.101 3.960 -0.005 0.000 0.239 88 G C -0.193 174.572 174.900 -0.224 0.000 1.295 88 G CA -0.435 44.322 45.100 -0.572 0.000 0.884 88 G HN 0.414 nan 8.290 nan 0.000 0.537 89 L N 2.003 123.237 121.223 0.020 0.000 2.294 89 L HA 0.678 5.014 4.340 -0.005 0.000 0.283 89 L C 0.413 177.246 176.870 -0.061 0.000 1.015 89 L CA -0.413 54.425 54.840 -0.002 0.000 0.831 89 L CB 1.295 43.360 42.059 0.009 0.000 1.217 89 L HN 0.721 nan 8.230 nan 0.000 0.420 90 A N 2.468 125.166 122.820 -0.203 0.000 2.602 90 A HA 0.740 5.057 4.320 -0.005 0.000 0.290 90 A C -1.869 175.386 177.584 -0.548 0.000 1.114 90 A CA -0.543 51.240 52.037 -0.423 0.000 0.683 90 A CB 1.000 19.683 19.000 -0.528 0.000 1.281 90 A HN 0.421 nan 8.150 nan 0.000 0.416 91 Y N 0.787 121.040 120.300 -0.079 0.000 2.336 91 Y HA 0.501 5.048 4.550 -0.006 0.000 0.335 91 Y C 0.316 176.070 175.900 -0.244 0.000 1.046 91 Y CA -0.541 57.472 58.100 -0.146 0.000 1.198 91 Y CB 0.684 39.118 38.460 -0.044 0.000 1.182 91 Y HN 0.299 nan 8.280 nan 0.000 0.502 92 I N 4.477 124.909 120.570 -0.230 0.000 2.377 92 I HA 0.248 4.415 4.170 -0.005 0.000 0.293 92 I C -0.748 175.179 176.117 -0.315 0.000 0.987 92 I CA -1.740 59.431 61.300 -0.215 0.000 1.185 92 I CB 0.593 38.477 38.000 -0.193 0.000 1.341 92 I HN 0.499 nan 8.210 nan 0.000 0.455 93 Y N 3.588 123.848 120.300 -0.066 0.000 2.393 93 Y HA 0.674 5.222 4.550 -0.003 0.000 0.341 93 Y C 0.335 176.202 175.900 -0.055 0.000 0.988 93 Y CA -0.984 57.088 58.100 -0.047 0.000 1.078 93 Y CB 1.996 40.433 38.460 -0.038 0.000 1.203 93 Y HN 0.627 nan 8.280 nan 0.000 0.453 94 A N 2.400 125.269 122.820 0.081 0.000 2.285 94 A HA 0.513 4.830 4.320 -0.005 0.000 0.310 94 A C -0.483 177.123 177.584 0.037 0.000 1.266 94 A CA -0.741 51.311 52.037 0.026 0.000 0.832 94 A CB 0.056 19.041 19.000 -0.025 0.000 1.163 94 A HN 0.900 nan 8.150 nan 0.000 0.499 95 D N 2.158 122.576 120.400 0.030 0.000 2.686 95 D HA -0.220 4.417 4.640 -0.005 0.000 0.235 95 D C 1.223 177.547 176.300 0.040 0.000 1.160 95 D CA 2.476 56.490 54.000 0.022 0.000 0.645 95 D CB -1.208 39.594 40.800 0.004 0.000 1.039 95 D HN 1.866 nan 8.370 nan 0.000 0.423 96 G N -0.630 108.213 108.800 0.072 0.000 2.184 96 G HA2 -0.374 3.583 3.960 -0.005 0.000 0.264 96 G HA3 -0.374 3.583 3.960 -0.005 0.000 0.264 96 G C 0.279 175.298 174.900 0.200 0.000 0.975 96 G CA 0.754 45.900 45.100 0.077 0.000 0.642 96 G HN 0.492 nan 8.290 nan 0.000 0.536 97 K N 0.267 120.771 120.400 0.174 0.000 2.213 97 K HA 0.549 4.866 4.320 -0.005 0.000 0.270 97 K C 0.333 176.974 176.600 0.067 0.000 1.002 97 K CA -0.721 55.643 56.287 0.127 0.000 0.868 97 K CB 1.499 34.028 32.500 0.048 0.000 1.093 97 K HN 0.218 nan 8.250 nan 0.000 0.454 98 M N 4.313 123.877 119.600 -0.060 0.000 2.184 98 M HA -0.011 4.465 4.480 -0.005 0.000 0.351 98 M C 0.768 176.948 176.300 -0.199 0.000 1.395 98 M CA -0.065 54.978 55.300 -0.430 0.000 1.117 98 M CB 0.928 33.195 32.600 -0.555 0.000 1.708 98 M HN 0.507 nan 8.290 nan 0.000 0.468 99 V N 4.884 124.684 119.914 -0.190 0.000 2.343 99 V HA -0.294 3.823 4.120 -0.005 0.000 0.247 99 V C 1.635 177.728 176.094 -0.001 0.000 1.051 99 V CA 2.167 64.442 62.300 -0.041 0.000 1.036 99 V CB -1.029 30.768 31.823 -0.043 0.000 0.654 99 V HN 0.834 nan 8.190 nan 0.000 0.451 100 N N 0.459 119.124 118.700 -0.058 0.000 2.069 100 N HA -0.217 4.520 4.740 -0.005 0.000 0.191 100 N C 1.876 177.384 175.510 -0.003 0.000 1.031 100 N CA 1.765 54.813 53.050 -0.004 0.000 0.852 100 N CB -0.371 38.152 38.487 0.059 0.000 1.018 100 N HN 0.625 nan 8.380 nan 0.000 0.423 101 E N 0.296 120.470 120.200 -0.044 0.000 2.072 101 E HA -0.106 4.241 4.350 -0.005 0.000 0.191 101 E C 1.869 178.470 176.600 0.003 0.000 0.985 101 E CA 0.950 57.329 56.400 -0.035 0.000 0.801 101 E CB -0.093 29.560 29.700 -0.079 0.000 0.750 101 E HN 0.374 nan 8.360 nan 0.000 0.452 102 A N 1.189 124.039 122.820 0.049 0.000 1.883 102 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 102 A C 2.210 179.820 177.584 0.044 0.000 1.186 102 A CA 1.342 53.471 52.037 0.154 0.000 0.624 102 A CB -0.788 18.407 19.000 0.324 0.000 0.822 102 A HN 0.304 nan 8.150 nan 0.000 0.444 103 L N -0.671 120.559 121.223 0.012 0.000 2.012 103 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 103 L C 2.593 179.348 176.870 -0.192 0.000 1.073 103 L CA 1.363 56.074 54.840 -0.216 0.000 0.748 103 L CB -0.553 41.462 42.059 -0.073 0.000 0.891 103 L HN 0.268 nan 8.230 nan 0.000 0.431 104 V N -0.277 119.594 119.914 -0.071 0.000 2.295 104 V HA -0.295 3.821 4.120 -0.005 0.000 0.246 104 V C 2.637 178.724 176.094 -0.011 0.000 1.049 104 V CA 1.978 64.268 62.300 -0.017 0.000 1.024 104 V CB -0.613 31.221 31.823 0.018 0.000 0.648 104 V HN 0.414 nan 8.190 nan 0.000 0.447 105 R N 0.421 120.903 120.500 -0.030 0.000 2.120 105 R HA -0.164 4.172 4.340 -0.005 0.000 0.234 105 R C 2.105 178.376 176.300 -0.048 0.000 1.123 105 R CA 1.478 57.565 56.100 -0.021 0.000 0.975 105 R CB -0.526 29.770 30.300 -0.005 0.000 0.866 105 R HN 0.460 nan 8.270 nan 0.000 0.446 106 Q N -0.589 119.126 119.800 -0.141 0.000 2.482 106 Q HA 0.156 4.493 4.340 -0.005 0.000 0.209 106 Q C 0.510 176.385 176.000 -0.209 0.000 0.961 106 Q CA 0.947 56.616 55.803 -0.223 0.000 0.945 106 Q CB 0.160 28.575 28.738 -0.538 0.000 1.012 106 Q HN 0.527 nan 8.270 nan 0.000 0.515 107 G N -0.053 108.673 108.800 -0.124 0.000 2.176 107 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.252 107 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.252 107 G C 0.322 175.009 174.900 -0.355 0.000 1.024 107 G CA 0.608 45.640 45.100 -0.113 0.000 0.755 107 G HN 0.420 nan 8.290 nan 0.000 0.507 108 L N -0.863 120.163 121.223 -0.328 0.000 2.693 108 L HA 0.638 4.975 4.340 -0.005 0.000 0.235 108 L C 1.210 177.948 176.870 -0.221 0.000 1.127 108 L CA 0.675 55.322 54.840 -0.322 0.000 0.914 108 L CB 0.323 42.154 42.059 -0.380 0.000 1.193 108 L HN 0.565 nan 8.230 nan 0.000 0.502 109 A N -0.033 122.678 122.820 -0.182 0.000 2.587 109 A HA 0.695 5.012 4.320 -0.005 0.000 0.293 109 A C -1.115 176.429 177.584 -0.067 0.000 1.087 109 A CA -0.651 51.318 52.037 -0.113 0.000 0.692 109 A CB 1.567 20.530 19.000 -0.061 0.000 1.291 109 A HN -0.008 nan 8.150 nan 0.000 0.407 110 K N 0.524 120.893 120.400 -0.051 0.000 2.156 110 K HA 0.591 4.908 4.320 -0.005 0.000 0.250 110 K C -0.719 175.897 176.600 0.026 0.000 0.955 110 K CA -0.850 55.466 56.287 0.047 0.000 0.855 110 K CB 2.105 34.605 32.500 -0.001 0.000 1.101 110 K HN 0.403 nan 8.250 nan 0.000 0.434 111 V N 1.959 121.907 119.914 0.057 0.000 2.540 111 V HA 0.257 4.374 4.120 -0.005 0.000 0.297 111 V C 0.104 176.163 176.094 -0.059 0.000 1.024 111 V CA 0.375 62.682 62.300 0.011 0.000 1.105 111 V CB 0.369 32.206 31.823 0.023 0.000 0.938 111 V HN 0.943 nan 8.190 nan 0.000 0.482 112 A N 3.922 126.676 122.820 -0.110 0.000 2.610 112 A HA 0.712 5.029 4.320 -0.005 0.000 0.291 112 A C -0.790 176.648 177.584 -0.243 0.000 1.086 112 A CA -0.694 51.166 52.037 -0.294 0.000 0.677 112 A CB 0.670 19.351 19.000 -0.532 0.000 1.278 112 A HN 0.962 nan 8.150 nan 0.000 0.414 113 Y N -1.693 118.498 120.300 -0.182 0.000 3.589 113 Y HA -0.182 4.363 4.550 -0.007 0.000 0.218 113 Y C 0.380 175.792 175.900 -0.814 0.000 1.234 113 Y CA 0.413 58.192 58.100 -0.536 0.000 1.576 113 Y CB -2.447 35.766 38.460 -0.412 0.000 1.487 113 Y HN 0.527 nan 8.280 nan 0.000 0.616 114 V N 2.463 122.197 119.914 -0.299 0.000 2.352 114 V HA 0.366 4.483 4.120 -0.005 0.000 0.253 114 V C 0.161 176.217 176.094 -0.063 0.000 1.083 114 V CA 0.264 62.462 62.300 -0.169 0.000 0.993 114 V CB -0.959 30.847 31.823 -0.029 0.000 1.111 114 V HN 0.390 nan 8.190 nan 0.000 0.490 115 Y N 1.021 121.381 120.300 0.100 0.000 2.895 115 Y HA 0.571 5.117 4.550 -0.007 0.000 0.339 115 Y C 0.274 176.213 175.900 0.065 0.000 1.363 115 Y CA -1.910 56.236 58.100 0.077 0.000 1.085 115 Y CB 1.012 39.519 38.460 0.078 0.000 1.500 115 Y HN 0.183 nan 8.280 nan 0.000 0.442 116 K N 0.532 121.144 120.400 0.353 0.000 3.069 116 K HA -0.142 4.175 4.320 -0.005 0.000 0.267 116 K C 0.778 177.469 176.600 0.150 0.000 1.082 116 K CA 1.143 57.551 56.287 0.202 0.000 0.782 116 K CB -1.843 30.785 32.500 0.212 0.000 1.230 116 K HN 1.753 nan 8.250 nan 0.000 0.488 117 G N -0.237 108.645 108.800 0.136 0.000 2.195 117 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.246 117 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.246 117 G C -0.149 174.815 174.900 0.106 0.000 0.984 117 G CA 0.133 45.293 45.100 0.101 0.000 0.633 117 G HN 0.320 nan 8.290 nan 0.000 0.525 118 N N 1.715 120.489 118.700 0.123 0.000 3.322 118 N HA 0.251 4.988 4.740 -0.005 0.000 0.290 118 N C 0.666 176.261 175.510 0.141 0.000 1.297 118 N CA 0.419 53.547 53.050 0.130 0.000 1.167 118 N CB 0.367 38.916 38.487 0.103 0.000 1.434 118 N HN 0.713 nan 8.380 nan 0.000 0.526 119 N N -1.593 117.174 118.700 0.112 0.000 2.241 119 N HA 0.036 4.773 4.740 -0.005 0.000 0.238 119 N C 0.700 176.226 175.510 0.027 0.000 1.244 119 N CA -0.275 52.827 53.050 0.087 0.000 0.880 119 N CB -0.131 38.394 38.487 0.064 0.000 1.179 119 N HN -0.166 nan 8.380 nan 0.000 0.513 120 T N 0.001 114.531 114.554 -0.042 0.000 2.699 120 T HA -0.142 4.205 4.350 -0.005 0.000 0.268 120 T C 0.617 175.133 174.700 -0.306 0.000 1.036 120 T CA 1.412 63.373 62.100 -0.231 0.000 1.147 120 T CB -0.298 68.332 68.868 -0.396 0.000 0.862 120 T HN 0.434 nan 8.240 nan 0.000 0.446 121 H N 0.365 119.362 119.070 -0.122 0.000 2.519 121 H HA 0.304 4.856 4.556 -0.006 0.000 0.289 121 H C 1.884 177.183 175.328 -0.050 0.000 1.040 121 H CA -0.102 55.845 56.048 -0.167 0.000 1.165 121 H CB -0.034 29.471 29.762 -0.427 0.000 1.462 121 H HN 0.560 nan 8.280 nan 0.000 0.555 122 E N 0.945 121.190 120.200 0.074 0.000 2.038 122 E HA -0.195 4.152 4.350 -0.005 0.000 0.195 122 E C 1.425 178.050 176.600 0.042 0.000 1.000 122 E CA 1.097 57.535 56.400 0.063 0.000 0.803 122 E CB 0.462 30.189 29.700 0.046 0.000 0.750 122 E HN 0.236 nan 8.360 nan 0.000 0.448 123 Q N 0.359 120.178 119.800 0.031 0.000 2.119 123 Q HA -0.148 4.189 4.340 -0.005 0.000 0.201 123 Q C 2.359 178.368 176.000 0.015 0.000 0.972 123 Q CA 0.764 56.577 55.803 0.017 0.000 0.847 123 Q CB -0.578 28.167 28.738 0.011 0.000 0.903 123 Q HN 0.323 nan 8.270 nan 0.000 0.433 124 L N 0.469 121.709 121.223 0.027 0.000 1.990 124 L HA -0.213 4.123 4.340 -0.005 0.000 0.213 124 L C 2.134 179.003 176.870 -0.001 0.000 1.072 124 L CA 1.634 56.480 54.840 0.009 0.000 0.755 124 L CB -0.543 41.519 42.059 0.004 0.000 0.889 124 L HN 0.156 nan 8.230 nan 0.000 0.432 125 L N -1.189 120.043 121.223 0.016 0.000 2.056 125 L HA -0.147 4.190 4.340 -0.005 0.000 0.207 125 L C 2.770 179.645 176.870 0.009 0.000 1.078 125 L CA 1.123 55.973 54.840 0.017 0.000 0.749 125 L CB -0.595 41.493 42.059 0.049 0.000 0.901 125 L HN 0.196 nan 8.230 nan 0.000 0.433 126 R N 0.452 120.955 120.500 0.006 0.000 2.091 126 R HA -0.185 4.152 4.340 -0.005 0.000 0.238 126 R C 2.315 178.593 176.300 -0.036 0.000 1.136 126 R CA 1.450 57.541 56.100 -0.014 0.000 0.959 126 R CB -0.315 29.977 30.300 -0.013 0.000 0.856 126 R HN 0.390 nan 8.270 nan 0.000 0.437 127 K N 0.446 120.829 120.400 -0.029 0.000 2.026 127 K HA -0.099 4.218 4.320 -0.005 0.000 0.208 127 K C 2.237 178.810 176.600 -0.045 0.000 1.048 127 K CA 1.400 57.663 56.287 -0.039 0.000 0.929 127 K CB -0.273 32.211 32.500 -0.027 0.000 0.713 127 K HN 0.132 nan 8.250 nan 0.000 0.439 128 A N 1.661 124.464 122.820 -0.029 0.000 1.927 128 A HA -0.311 4.006 4.320 -0.005 0.000 0.220 128 A C 2.121 179.686 177.584 -0.032 0.000 1.185 128 A CA 2.097 54.119 52.037 -0.025 0.000 0.639 128 A CB -0.586 18.407 19.000 -0.012 0.000 0.820 128 A HN 0.470 nan 8.150 nan 0.000 0.451 129 E N -0.470 119.711 120.200 -0.032 0.000 2.047 129 E HA -0.075 4.272 4.350 -0.005 0.000 0.191 129 E C 2.209 178.677 176.600 -0.221 0.000 0.987 129 E CA 0.953 57.325 56.400 -0.045 0.000 0.799 129 E CB -0.289 29.406 29.700 -0.008 0.000 0.752 129 E HN 0.540 nan 8.360 nan 0.000 0.449 130 A N 0.772 123.472 122.820 -0.200 0.000 1.917 130 A HA -0.288 4.029 4.320 -0.005 0.000 0.219 130 A C 2.135 179.591 177.584 -0.212 0.000 1.182 130 A CA 1.982 53.878 52.037 -0.235 0.000 0.633 130 A CB -0.672 18.238 19.000 -0.150 0.000 0.819 130 A HN 0.305 nan 8.150 nan 0.000 0.448 131 Q N -0.413 119.305 119.800 -0.138 0.000 2.079 131 Q HA 0.053 4.390 4.340 -0.005 0.000 0.200 131 Q C 2.097 178.038 176.000 -0.098 0.000 0.974 131 Q CA 2.035 57.778 55.803 -0.099 0.000 0.840 131 Q CB -0.642 28.061 28.738 -0.059 0.000 0.898 131 Q HN 0.549 nan 8.270 nan 0.000 0.430 132 A N 0.493 123.261 122.820 -0.087 0.000 1.933 132 A HA -0.219 4.097 4.320 -0.005 0.000 0.218 132 A C 2.064 179.592 177.584 -0.093 0.000 1.175 132 A CA 1.805 53.834 52.037 -0.014 0.000 0.628 132 A CB -0.576 18.499 19.000 0.125 0.000 0.814 132 A HN 0.395 nan 8.150 nan 0.000 0.444 133 K N -0.196 119.928 120.400 -0.460 0.000 2.002 133 K HA -0.166 4.151 4.320 -0.005 0.000 0.209 133 K C 2.185 178.629 176.600 -0.261 0.000 1.048 133 K CA 1.742 57.631 56.287 -0.664 0.000 0.930 133 K CB -0.214 31.684 32.500 -1.004 0.000 0.714 133 K HN 0.398 nan 8.250 nan 0.000 0.438 134 K N 0.787 121.062 120.400 -0.209 0.000 2.113 134 K HA -0.188 4.128 4.320 -0.005 0.000 0.208 134 K C 1.345 177.906 176.600 -0.064 0.000 1.047 134 K CA 1.922 58.139 56.287 -0.117 0.000 0.928 134 K CB 0.068 32.507 32.500 -0.101 0.000 0.716 134 K HN 0.276 nan 8.250 nan 0.000 0.446 135 E N 0.299 120.469 120.200 -0.050 0.000 2.502 135 E HA -0.032 4.315 4.350 -0.005 0.000 0.194 135 E C -0.488 176.120 176.600 0.012 0.000 1.062 135 E CA 0.100 56.492 56.400 -0.014 0.000 0.867 135 E CB 0.218 29.913 29.700 -0.009 0.000 0.888 135 E HN 0.186 nan 8.360 nan 0.000 0.510 136 K N 0.721 121.139 120.400 0.030 0.000 3.077 136 K HA -0.206 4.111 4.320 -0.005 0.000 0.264 136 K C -0.561 176.087 176.600 0.080 0.000 1.008 136 K CA 0.057 56.394 56.287 0.084 0.000 0.740 136 K CB -1.378 31.155 32.500 0.055 0.000 1.273 136 K HN 0.077 nan 8.250 nan 0.000 0.477 137 L N 1.558 122.837 121.223 0.093 0.000 2.290 137 L HA 0.237 4.574 4.340 -0.005 0.000 0.284 137 L C 0.970 177.774 176.870 -0.109 0.000 1.078 137 L CA 0.404 55.251 54.840 0.011 0.000 0.815 137 L CB 0.518 42.585 42.059 0.013 0.000 1.162 137 L HN 0.353 nan 8.230 nan 0.000 0.435 138 N N 3.317 121.871 118.700 -0.243 0.000 1.518 138 N HA -0.398 4.339 4.740 -0.005 0.000 0.146 138 N C 1.351 176.236 175.510 -1.042 0.000 0.621 138 N CA 2.490 55.102 53.050 -0.731 0.000 1.108 138 N CB -1.065 36.977 38.487 -0.741 0.000 1.310 138 N HN 0.682 nan 8.380 nan 0.000 0.457 139 I N 0.055 119.900 120.570 -1.208 0.000 2.300 139 I HA -0.237 3.930 4.170 -0.005 0.000 0.252 139 I C 1.626 177.356 176.117 -0.645 0.000 1.119 139 I CA 1.790 62.527 61.300 -0.939 0.000 1.384 139 I CB -0.349 37.010 38.000 -1.069 0.000 1.062 139 I HN 0.421 nan 8.210 nan 0.000 0.426 140 W N 0.769 121.948 121.300 -0.202 0.000 3.353 140 W HA 0.135 4.798 4.660 0.006 0.000 0.304 140 W C 1.598 178.073 176.519 -0.074 0.000 1.273 140 W CA -0.413 56.867 57.345 -0.109 0.000 1.773 140 W CB -0.289 29.109 29.460 -0.103 0.000 1.095 140 W HN 0.012 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.738 115.700 0.063 0.000 2.498 141 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 141 S CA 0.000 58.244 58.200 0.074 0.000 1.107 141 S CB 0.000 63.236 63.200 0.060 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517