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 2ey6_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDVPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK 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 0.000 176.987 176.870 0.195 0.000 1.165 7 L CA 0.000 54.934 54.840 0.157 0.000 0.813 7 L CB 0.000 42.148 42.059 0.148 0.000 0.961 8 H N 2.371 121.508 119.070 0.111 0.000 2.572 8 H HA 0.476 5.018 4.556 -0.023 0.000 0.359 8 H C -1.351 174.031 175.328 0.091 0.000 1.134 8 H CA -0.812 55.288 56.048 0.086 0.000 1.187 8 H CB 2.514 32.335 29.762 0.099 0.000 1.597 8 H HN 0.540 nan 8.280 nan 0.000 0.524 9 K N 3.480 123.607 120.400 -0.454 0.000 2.172 9 K HA 0.224 4.530 4.320 -0.023 0.000 0.276 9 K C -0.596 175.593 176.600 -0.684 0.000 1.013 9 K CA -0.366 55.656 56.287 -0.441 0.000 0.913 9 K CB 1.361 33.645 32.500 -0.361 0.000 1.055 9 K HN 0.586 nan 8.250 nan 0.000 0.461 10 E N 3.220 123.237 120.200 -0.306 0.000 2.288 10 E HA 0.309 4.645 4.350 -0.023 0.000 0.268 10 E C -2.529 174.080 176.600 0.015 0.000 0.885 10 E CA -2.322 54.024 56.400 -0.090 0.000 0.767 10 E CB 1.869 31.694 29.700 0.209 0.000 1.220 10 E HN 0.329 nan 8.360 nan 0.000 0.427 11 P HA 0.237 nan 4.420 nan 0.000 0.274 11 P C -1.246 176.118 177.300 0.106 0.000 1.231 11 P CA -0.132 62.995 63.100 0.045 0.000 0.790 11 P CB 1.127 32.849 31.700 0.036 0.000 0.951 12 A N 1.600 124.458 122.820 0.064 0.000 2.602 12 A HA 0.749 5.055 4.320 -0.023 0.000 0.290 12 A C -0.979 176.632 177.584 0.045 0.000 1.114 12 A CA -0.448 51.643 52.037 0.091 0.000 0.683 12 A CB 1.118 20.144 19.000 0.044 0.000 1.281 12 A HN 0.417 nan 8.150 nan 0.000 0.416 13 T N 1.163 115.753 114.554 0.060 0.000 2.841 13 T HA 0.501 4.837 4.350 -0.023 0.000 0.283 13 T C -0.489 174.236 174.700 0.041 0.000 1.000 13 T CA -0.354 61.770 62.100 0.041 0.000 0.977 13 T CB 1.204 70.098 68.868 0.043 0.000 0.979 13 T HN 0.788 nan 8.240 nan 0.000 0.446 14 L N 3.922 125.159 121.223 0.023 0.000 2.455 14 L HA 0.355 4.681 4.340 -0.023 0.000 0.272 14 L C 0.463 177.355 176.870 0.037 0.000 1.174 14 L CA 0.552 55.407 54.840 0.024 0.000 0.869 14 L CB -0.087 41.977 42.059 0.009 0.000 1.130 14 L HN 0.758 nan 8.230 nan 0.000 0.474 15 I N 2.540 123.140 120.570 0.050 0.000 2.900 15 I HA 0.195 4.351 4.170 -0.023 0.000 0.251 15 I C 0.297 176.437 176.117 0.038 0.000 1.102 15 I CA 0.018 61.347 61.300 0.049 0.000 1.457 15 I CB 0.140 38.178 38.000 0.064 0.000 1.285 15 I HN 0.604 nan 8.210 nan 0.000 0.459 16 K N 0.956 121.381 120.400 0.042 0.000 2.557 16 K HA 0.582 4.888 4.320 -0.023 0.000 0.257 16 K C -1.466 175.154 176.600 0.034 0.000 0.933 16 K CA -0.596 55.710 56.287 0.033 0.000 0.820 16 K CB 1.951 34.470 32.500 0.032 0.000 1.330 16 K HN 0.056 nan 8.250 nan 0.000 0.432 17 A N 4.463 127.297 122.820 0.025 0.000 2.409 17 A HA 0.383 4.689 4.320 -0.023 0.000 0.262 17 A C 0.468 178.069 177.584 0.028 0.000 1.113 17 A CA -0.351 51.702 52.037 0.026 0.000 0.790 17 A CB -0.087 18.924 19.000 0.019 0.000 1.046 17 A HN 0.810 nan 8.150 nan 0.000 0.496 18 I N 0.320 120.909 120.570 0.032 0.000 3.039 18 I HA 0.178 4.334 4.170 -0.023 0.000 0.270 18 I C 0.487 176.618 176.117 0.024 0.000 1.150 18 I CA 0.573 61.888 61.300 0.026 0.000 1.448 18 I CB 0.311 38.326 38.000 0.025 0.000 1.197 18 I HN 0.655 nan 8.210 nan 0.000 0.450 19 D N -1.450 118.968 120.400 0.029 0.000 2.768 19 D HA 0.269 4.895 4.640 -0.023 0.000 0.327 19 D C 0.697 177.021 176.300 0.040 0.000 1.302 19 D CA 0.105 54.123 54.000 0.031 0.000 0.897 19 D CB 0.913 41.728 40.800 0.025 0.000 1.420 19 D HN -0.057 nan 8.370 nan 0.000 0.494 20 G N -0.299 108.527 108.800 0.043 0.000 2.450 20 G HA2 -0.186 3.760 3.960 -0.023 0.000 0.220 20 G HA3 -0.186 3.760 3.960 -0.023 0.000 0.220 20 G C 0.723 175.652 174.900 0.048 0.000 1.130 20 G CA 1.593 46.724 45.100 0.053 0.000 0.760 20 G HN 0.572 nan 8.290 nan 0.000 0.557 21 D N -1.404 119.020 120.400 0.039 0.000 2.398 21 D HA 0.148 4.774 4.640 -0.023 0.000 0.210 21 D C 0.283 176.609 176.300 0.043 0.000 1.094 21 D CA -0.024 53.999 54.000 0.038 0.000 0.839 21 D CB 0.123 40.945 40.800 0.036 0.000 0.963 21 D HN 0.032 nan 8.370 nan 0.000 0.506 22 T N 0.320 114.901 114.554 0.044 0.000 2.921 22 T HA 0.550 4.886 4.350 -0.023 0.000 0.297 22 T C -0.731 174.006 174.700 0.061 0.000 1.013 22 T CA -0.742 61.390 62.100 0.054 0.000 0.990 22 T CB 2.238 71.126 68.868 0.034 0.000 1.023 22 T HN 0.126 nan 8.240 nan 0.000 0.447 23 V N 0.529 120.498 119.914 0.091 0.000 2.876 23 V HA 0.741 4.847 4.120 -0.023 0.000 0.312 23 V C -0.788 175.393 176.094 0.145 0.000 1.085 23 V CA -1.133 61.219 62.300 0.087 0.000 0.945 23 V CB 2.146 33.999 31.823 0.051 0.000 1.017 23 V HN 0.768 nan 8.190 nan 0.000 0.428 24 K N 3.394 123.864 120.400 0.116 0.000 2.211 24 K HA 0.747 5.054 4.320 -0.023 0.000 0.275 24 K C -1.348 175.343 176.600 0.152 0.000 1.024 24 K CA -0.597 55.777 56.287 0.145 0.000 0.887 24 K CB 1.173 33.728 32.500 0.091 0.000 1.084 24 K HN 0.802 nan 8.250 nan 0.000 0.463 25 L N 3.499 124.864 121.223 0.236 0.000 2.354 25 L HA 0.483 4.809 4.340 -0.023 0.000 0.264 25 L C -0.464 176.551 176.870 0.241 0.000 1.008 25 L CA -1.324 53.635 54.840 0.198 0.000 0.819 25 L CB 1.866 44.006 42.059 0.135 0.000 1.339 25 L HN 0.567 nan 8.230 nan 0.000 0.420 26 M N 2.715 122.423 119.600 0.180 0.000 2.143 26 M HA 0.271 4.737 4.480 -0.023 0.000 0.348 26 M C -1.407 175.052 176.300 0.265 0.000 1.375 26 M CA 0.120 55.530 55.300 0.184 0.000 1.124 26 M CB 0.082 32.748 32.600 0.109 0.000 1.669 26 M HN 0.365 nan 8.290 nan 0.000 0.469 27 Y N 5.499 125.899 120.300 0.168 0.000 2.361 27 Y HA 0.379 4.916 4.550 -0.023 0.000 0.337 27 Y C -0.305 175.689 175.900 0.156 0.000 0.965 27 Y CA -0.890 57.326 58.100 0.193 0.000 1.091 27 Y CB 1.031 39.710 38.460 0.365 0.000 1.182 27 Y HN 0.731 nan 8.280 nan 0.000 0.450 28 K N 4.555 124.695 120.400 -0.432 0.000 3.078 28 K HA -0.224 4.082 4.320 -0.023 0.000 0.261 28 K C 0.849 177.379 176.600 -0.117 0.000 0.947 28 K CA 1.170 57.253 56.287 -0.339 0.000 0.702 28 K CB -1.898 30.307 32.500 -0.492 0.000 1.318 28 K HN 1.530 nan 8.250 nan 0.000 0.473 29 G N -0.162 108.615 108.800 -0.038 0.000 2.153 29 G HA2 -0.308 3.638 3.960 -0.023 0.000 0.252 29 G HA3 -0.308 3.638 3.960 -0.023 0.000 0.252 29 G C -0.198 174.722 174.900 0.033 0.000 0.994 29 G CA 0.589 45.692 45.100 0.006 0.000 0.698 29 G HN 0.403 nan 8.290 nan 0.000 0.521 30 Q N 0.092 119.931 119.800 0.065 0.000 2.321 30 Q HA 0.380 4.706 4.340 -0.023 0.000 0.270 30 Q C -2.744 173.340 176.000 0.140 0.000 1.032 30 Q CA -2.042 53.816 55.803 0.091 0.000 0.784 30 Q CB 2.876 31.670 28.738 0.093 0.000 1.264 30 Q HN 0.197 nan 8.270 nan 0.000 0.448 31 P HA 0.096 nan 4.420 nan 0.000 0.264 31 P C -0.560 176.812 177.300 0.120 0.000 1.193 31 P CA 0.534 63.707 63.100 0.121 0.000 0.763 31 P CB 0.567 32.316 31.700 0.080 0.000 0.810 32 M N 1.569 121.259 119.600 0.149 0.000 2.378 32 M HA 0.215 4.681 4.480 -0.023 0.000 0.289 32 M C -0.416 175.908 176.300 0.039 0.000 1.136 32 M CA -0.405 54.922 55.300 0.044 0.000 0.917 32 M CB 2.755 35.340 32.600 -0.026 0.000 1.669 32 M HN 0.096 nan 8.290 nan 0.000 0.461 33 T N 2.943 117.467 114.554 -0.050 0.000 2.832 33 T HA 0.519 4.855 4.350 -0.023 0.000 0.296 33 T C -0.919 173.699 174.700 -0.137 0.000 0.968 33 T CA 0.183 62.279 62.100 -0.008 0.000 1.107 33 T CB 0.081 68.946 68.868 -0.005 0.000 0.916 33 T HN 0.229 nan 8.240 nan 0.000 0.517 34 F N 2.006 121.956 119.950 -0.000 0.000 2.495 34 F HA 0.597 5.110 4.527 -0.024 0.000 0.327 34 F C 0.424 176.212 175.800 -0.021 0.000 1.103 34 F CA -1.266 56.720 58.000 -0.024 0.000 0.949 34 F CB 1.607 40.560 39.000 -0.078 0.000 1.142 34 F HN 0.278 nan 8.300 nan 0.000 0.457 35 R N 3.192 123.774 120.500 0.138 0.000 2.312 35 R HA 0.513 4.839 4.340 -0.023 0.000 0.311 35 R C -1.394 174.948 176.300 0.070 0.000 1.004 35 R CA -0.380 55.770 56.100 0.085 0.000 0.902 35 R CB 0.478 30.814 30.300 0.060 0.000 1.073 35 R HN 0.739 nan 8.270 nan 0.000 0.457 36 L N 5.702 126.950 121.223 0.042 0.000 2.477 36 L HA 0.152 4.478 4.340 -0.023 0.000 0.272 36 L C 0.340 177.199 176.870 -0.019 0.000 1.157 36 L CA -0.148 54.693 54.840 0.002 0.000 0.889 36 L CB 0.320 42.388 42.059 0.014 0.000 1.158 36 L HN 0.542 nan 8.230 nan 0.000 0.473 37 L N 5.450 126.604 121.223 -0.115 0.000 2.485 37 L HA 0.001 4.327 4.340 -0.023 0.000 0.275 37 L C 1.008 177.875 176.870 -0.005 0.000 1.207 37 L CA 0.212 54.968 54.840 -0.139 0.000 0.855 37 L CB 0.430 42.190 42.059 -0.498 0.000 1.114 37 L HN 0.685 nan 8.230 nan 0.000 0.485 38 L N 1.956 123.210 121.223 0.051 0.000 4.950 38 L HA -0.168 4.158 4.340 -0.023 0.000 0.413 38 L C -0.339 176.580 176.870 0.081 0.000 1.020 38 L CA 0.218 55.114 54.840 0.092 0.000 1.239 38 L CB -1.743 40.420 42.059 0.174 0.000 2.004 38 L HN 0.538 nan 8.230 nan 0.000 0.658 39 V N -4.020 115.934 119.914 0.067 0.000 2.735 39 V HA 0.742 4.848 4.120 -0.023 0.000 0.310 39 V C -0.259 175.865 176.094 0.049 0.000 1.061 39 V CA -0.777 61.554 62.300 0.053 0.000 0.913 39 V CB 2.547 34.394 31.823 0.039 0.000 1.005 39 V HN 0.033 nan 8.190 nan 0.000 0.428 40 D N 3.165 123.589 120.400 0.040 0.000 2.373 40 D HA 0.572 5.198 4.640 -0.023 0.000 0.227 40 D C -0.469 175.828 176.300 -0.004 0.000 1.091 40 D CA 0.108 54.127 54.000 0.032 0.000 0.840 40 D CB 1.862 42.684 40.800 0.036 0.000 1.060 40 D HN 0.573 nan 8.370 nan 0.000 0.502 41 V N 4.205 124.120 119.914 0.001 0.000 2.459 41 V HA 0.346 4.452 4.120 -0.023 0.000 0.295 41 V C -2.141 173.943 176.094 -0.017 0.000 1.029 41 V CA -1.975 60.312 62.300 -0.020 0.000 0.874 41 V CB 1.710 33.531 31.823 -0.003 0.000 0.985 41 V HN 0.334 nan 8.190 nan 0.000 0.438 42 P HA 0.154 nan 4.420 nan 0.000 0.264 42 P C -0.332 176.963 177.300 -0.009 0.000 1.193 42 P CA 0.217 63.297 63.100 -0.033 0.000 0.763 42 P CB 0.491 32.183 31.700 -0.014 0.000 0.810 43 E N 0.540 120.730 120.200 -0.017 0.000 2.227 43 E HA 0.240 4.577 4.350 -0.023 0.000 0.268 43 E C 0.776 177.380 176.600 0.008 0.000 0.990 43 E CA -0.427 55.983 56.400 0.017 0.000 0.856 43 E CB 0.889 30.633 29.700 0.073 0.000 1.159 43 E HN 0.437 nan 8.360 nan 0.000 0.401 44 T N -1.312 113.255 114.554 0.021 0.000 3.037 44 T HA 0.132 4.468 4.350 -0.023 0.000 0.251 44 T C 0.924 175.639 174.700 0.026 0.000 1.079 44 T CA 0.174 62.283 62.100 0.015 0.000 1.067 44 T CB 0.265 69.141 68.868 0.013 0.000 0.948 44 T HN 0.011 nan 8.240 nan 0.000 0.496 45 K N 0.311 120.736 120.400 0.042 0.000 4.085 45 K HA 0.375 4.681 4.320 -0.023 0.000 0.195 45 K C 0.162 176.834 176.600 0.120 0.000 1.134 45 K CA -0.523 55.792 56.287 0.047 0.000 1.809 45 K CB -0.568 31.942 32.500 0.017 0.000 2.561 45 K HN 0.388 nan 8.250 nan 0.000 0.604 46 H N -0.605 118.442 119.070 -0.039 0.000 4.339 46 H HA -0.103 4.442 4.556 -0.018 0.000 0.258 46 H C -2.258 173.053 175.328 -0.028 0.000 0.579 46 H CA 0.615 56.642 56.048 -0.035 0.000 0.709 46 H CB -0.127 29.620 29.762 -0.025 0.000 1.090 46 H HN 0.360 nan 8.280 nan 0.000 0.300 47 P HA 0.038 nan 4.420 nan 0.000 0.218 47 P C 0.061 177.496 177.300 0.224 0.000 1.140 47 P CA 0.661 63.810 63.100 0.081 0.000 0.883 47 P CB 0.320 31.990 31.700 -0.051 0.000 0.828 48 K N 1.379 121.995 120.400 0.361 0.000 2.449 48 K HA 0.164 4.470 4.320 -0.023 0.000 0.237 48 K C 0.320 177.016 176.600 0.159 0.000 1.265 48 K CA 0.148 56.612 56.287 0.295 0.000 1.193 48 K CB 0.378 33.054 32.500 0.295 0.000 1.515 48 K HN 0.171 nan 8.250 nan 0.000 0.259 49 K N -1.370 119.087 120.400 0.095 0.000 1.059 49 K HA -0.131 4.175 4.320 -0.023 0.000 0.108 49 K C 0.912 177.514 176.600 0.004 0.000 2.387 49 K CA 0.761 57.032 56.287 -0.026 0.000 1.035 49 K CB -0.933 31.457 32.500 -0.183 0.000 2.669 49 K HN 0.505 nan 8.250 nan 0.000 0.330 50 G N 0.454 109.295 108.800 0.068 0.000 2.687 50 G HA2 -0.342 3.604 3.960 -0.023 0.000 0.303 50 G HA3 -0.342 3.604 3.960 -0.023 0.000 0.303 50 G C -0.415 174.491 174.900 0.010 0.000 1.209 50 G CA 0.134 45.262 45.100 0.047 0.000 0.968 50 G HN 0.484 nan 8.290 nan 0.000 0.549 51 V N 3.141 123.047 119.914 -0.012 0.000 2.408 51 V HA 0.427 4.533 4.120 -0.023 0.000 0.267 51 V C 0.603 176.664 176.094 -0.055 0.000 1.047 51 V CA 0.076 62.361 62.300 -0.027 0.000 0.937 51 V CB 0.901 32.709 31.823 -0.023 0.000 0.999 51 V HN 0.577 nan 8.190 nan 0.000 0.472 52 E N 3.090 123.247 120.200 -0.072 0.000 2.314 52 E HA 0.328 4.664 4.350 -0.023 0.000 0.262 52 E C -0.168 176.391 176.600 -0.068 0.000 1.093 52 E CA -0.970 55.375 56.400 -0.092 0.000 0.908 52 E CB 1.216 30.840 29.700 -0.125 0.000 1.091 52 E HN 0.555 nan 8.360 nan 0.000 0.425 53 K N 1.004 121.359 120.400 -0.076 0.000 2.451 53 K HA -0.116 4.190 4.320 -0.023 0.000 0.280 53 K C -0.881 175.707 176.600 -0.020 0.000 1.020 53 K CA 0.359 56.577 56.287 -0.115 0.000 1.008 53 K CB 0.029 32.450 32.500 -0.132 0.000 0.917 53 K HN 0.598 nan 8.250 nan 0.000 0.478 54 Y N 0.724 120.980 120.300 -0.074 0.000 4.929 54 Y HA -0.282 4.261 4.550 -0.012 0.000 0.253 54 Y C 1.415 177.278 175.900 -0.063 0.000 0.946 54 Y CA 1.273 59.328 58.100 -0.075 0.000 1.905 54 Y CB -1.952 36.442 38.460 -0.110 0.000 1.400 54 Y HN 0.894 nan 8.280 nan 0.000 0.531 55 G N -0.036 108.795 108.800 0.052 0.000 2.480 55 G HA2 -0.202 3.744 3.960 -0.023 0.000 0.216 55 G HA3 -0.202 3.744 3.960 -0.023 0.000 0.216 55 G C -0.479 174.441 174.900 0.033 0.000 1.200 55 G CA 1.590 46.706 45.100 0.027 0.000 0.782 55 G HN 0.394 nan 8.290 nan 0.000 0.554 56 P HA -0.024 nan 4.420 nan 0.000 0.216 56 P C 1.462 178.793 177.300 0.052 0.000 1.150 56 P CA 1.365 64.480 63.100 0.024 0.000 0.837 56 P CB 0.033 31.734 31.700 0.003 0.000 0.786 57 E N -0.396 119.846 120.200 0.071 0.000 2.072 57 E HA -0.115 4.221 4.350 -0.023 0.000 0.191 57 E C 2.149 178.824 176.600 0.126 0.000 0.985 57 E CA 1.493 57.960 56.400 0.111 0.000 0.801 57 E CB -0.947 28.850 29.700 0.162 0.000 0.750 57 E HN 0.138 nan 8.360 nan 0.000 0.452 58 A N 0.287 123.163 122.820 0.094 0.000 1.930 58 A HA -0.159 4.147 4.320 -0.023 0.000 0.217 58 A C 2.258 179.915 177.584 0.122 0.000 1.175 58 A CA 1.632 53.715 52.037 0.076 0.000 0.627 58 A CB -0.673 18.336 19.000 0.016 0.000 0.815 58 A HN 0.241 nan 8.150 nan 0.000 0.443 59 S N -0.188 115.566 115.700 0.089 0.000 2.368 59 S HA -0.041 4.415 4.470 -0.023 0.000 0.225 59 S C 2.178 176.829 174.600 0.085 0.000 1.030 59 S CA 1.562 59.807 58.200 0.076 0.000 0.999 59 S CB -0.461 62.768 63.200 0.049 0.000 0.844 59 S HN 0.803 nan 8.310 nan 0.000 0.459 60 A N 0.271 123.145 122.820 0.090 0.000 1.972 60 A HA 0.023 4.329 4.320 -0.023 0.000 0.219 60 A C 1.955 179.594 177.584 0.092 0.000 1.169 60 A CA 1.423 53.505 52.037 0.075 0.000 0.635 60 A CB -0.982 18.060 19.000 0.070 0.000 0.810 60 A HN 0.677 nan 8.150 nan 0.000 0.446 61 F N 1.104 121.059 119.950 0.007 0.000 2.075 61 F HA -0.159 4.355 4.527 -0.022 0.000 0.297 61 F C 2.574 178.373 175.800 -0.002 0.000 1.113 61 F CA 2.368 60.370 58.000 0.003 0.000 1.218 61 F CB -0.528 38.473 39.000 0.002 0.000 0.984 61 F HN 0.204 nan 8.300 nan 0.000 0.472 62 T N 0.539 115.232 114.554 0.231 0.000 2.684 62 T HA -0.262 4.074 4.350 -0.023 0.000 0.267 62 T C 2.005 176.704 174.700 -0.002 0.000 1.036 62 T CA 1.779 63.943 62.100 0.105 0.000 1.148 62 T CB -0.378 68.558 68.868 0.114 0.000 0.863 62 T HN 0.234 nan 8.240 nan 0.000 0.436 63 K N 0.682 121.086 120.400 0.007 0.000 2.063 63 K HA -0.175 4.131 4.320 -0.023 0.000 0.208 63 K C 2.281 178.850 176.600 -0.052 0.000 1.048 63 K CA 1.440 57.720 56.287 -0.013 0.000 0.928 63 K CB -0.042 32.460 32.500 0.003 0.000 0.713 63 K HN 0.012 nan 8.250 nan 0.000 0.442 64 K N 0.609 120.955 120.400 -0.091 0.000 2.097 64 K HA -0.044 4.262 4.320 -0.023 0.000 0.205 64 K C 1.989 178.495 176.600 -0.157 0.000 1.050 64 K CA 1.392 57.606 56.287 -0.123 0.000 0.938 64 K CB -0.121 32.284 32.500 -0.158 0.000 0.718 64 K HN 0.198 nan 8.250 nan 0.000 0.442 65 M N -0.019 119.443 119.600 -0.229 0.000 2.132 65 M HA -0.143 4.323 4.480 -0.023 0.000 0.263 65 M C 1.629 177.863 176.300 -0.110 0.000 1.065 65 M CA 1.582 56.754 55.300 -0.213 0.000 1.122 65 M CB 0.129 32.565 32.600 -0.273 0.000 1.365 65 M HN 0.064 nan 8.290 nan 0.000 0.411 66 V N -3.254 116.614 119.914 -0.077 0.000 2.878 66 V HA -0.019 4.087 4.120 -0.023 0.000 0.250 66 V C 1.576 177.647 176.094 -0.038 0.000 1.075 66 V CA 1.278 63.550 62.300 -0.048 0.000 1.096 66 V CB -1.001 30.802 31.823 -0.033 0.000 0.724 66 V HN 0.448 nan 8.190 nan 0.000 0.467 67 E N 1.281 121.457 120.200 -0.041 0.000 2.208 67 E HA -0.114 4.222 4.350 -0.023 0.000 0.193 67 E C 1.436 178.018 176.600 -0.030 0.000 0.988 67 E CA 1.508 57.891 56.400 -0.029 0.000 0.828 67 E CB -0.192 29.492 29.700 -0.026 0.000 0.763 67 E HN 0.753 nan 8.360 nan 0.000 0.478 68 N N -0.081 118.593 118.700 -0.043 0.000 2.280 68 N HA 0.116 4.843 4.740 -0.023 0.000 0.192 68 N C -0.426 175.063 175.510 -0.035 0.000 1.109 68 N CA -0.313 52.713 53.050 -0.041 0.000 0.855 68 N CB 0.823 39.277 38.487 -0.054 0.000 0.974 68 N HN -0.004 nan 8.380 nan 0.000 0.482 69 A N 0.711 123.511 122.820 -0.033 0.000 2.340 69 A HA 0.236 4.542 4.320 -0.023 0.000 0.268 69 A C 0.920 178.495 177.584 -0.015 0.000 1.100 69 A CA -0.387 51.636 52.037 -0.024 0.000 0.803 69 A CB 0.716 19.703 19.000 -0.022 0.000 1.043 69 A HN 0.166 nan 8.150 nan 0.000 0.488 70 K N 0.517 120.911 120.400 -0.011 0.000 2.137 70 K HA 0.029 4.335 4.320 -0.023 0.000 0.202 70 K C -0.173 176.424 176.600 -0.005 0.000 1.052 70 K CA 1.004 57.286 56.287 -0.007 0.000 0.961 70 K CB 0.019 32.515 32.500 -0.006 0.000 0.741 70 K HN 0.575 nan 8.250 nan 0.000 0.452 71 K N 1.166 121.563 120.400 -0.005 0.000 2.471 71 K HA 0.359 4.665 4.320 -0.023 0.000 0.252 71 K C -1.107 175.492 176.600 -0.002 0.000 0.938 71 K CA -0.526 55.759 56.287 -0.004 0.000 0.796 71 K CB 2.189 34.686 32.500 -0.006 0.000 1.161 71 K HN -0.144 nan 8.250 nan 0.000 0.425 72 I N 2.759 123.325 120.570 -0.006 0.000 2.412 72 I HA 0.344 4.500 4.170 -0.023 0.000 0.296 72 I C -0.115 175.991 176.117 -0.019 0.000 0.987 72 I CA -0.549 60.743 61.300 -0.013 0.000 1.180 72 I CB 1.614 39.594 38.000 -0.032 0.000 1.340 72 I HN 0.661 nan 8.210 nan 0.000 0.455 73 E N 4.103 124.300 120.200 -0.005 0.000 2.317 73 E HA 0.600 4.936 4.350 -0.023 0.000 0.270 73 E C -1.080 175.493 176.600 -0.045 0.000 0.885 73 E CA -0.789 55.591 56.400 -0.033 0.000 0.760 73 E CB 3.170 32.828 29.700 -0.070 0.000 1.227 73 E HN 0.414 nan 8.360 nan 0.000 0.434 74 V N -0.944 118.875 119.914 -0.159 0.000 2.667 74 V HA 0.634 4.740 4.120 -0.023 0.000 0.308 74 V C -0.447 175.524 176.094 -0.205 0.000 1.048 74 V CA -0.666 61.440 62.300 -0.324 0.000 0.928 74 V CB 1.719 33.083 31.823 -0.765 0.000 1.004 74 V HN 0.800 nan 8.190 nan 0.000 0.444 75 E N 2.834 122.961 120.200 -0.122 0.000 2.255 75 E HA 0.476 4.813 4.350 -0.023 0.000 0.256 75 E C -1.547 175.077 176.600 0.041 0.000 0.887 75 E CA -0.626 55.814 56.400 0.066 0.000 0.782 75 E CB 1.330 31.242 29.700 0.353 0.000 1.214 75 E HN 0.676 nan 8.360 nan 0.000 0.417 76 F N 2.075 122.124 119.950 0.165 0.000 2.406 76 F HA 0.172 4.685 4.527 -0.023 0.000 0.327 76 F C 1.352 177.257 175.800 0.174 0.000 1.153 76 F CA -0.011 58.066 58.000 0.128 0.000 1.218 76 F CB 0.668 39.733 39.000 0.109 0.000 1.215 76 F HN 0.493 nan 8.300 nan 0.000 0.570 77 D N 0.452 121.048 120.400 0.325 0.000 2.507 77 D HA 0.186 4.812 4.640 -0.023 0.000 0.280 77 D C 0.745 177.160 176.300 0.191 0.000 1.219 77 D CA -0.229 53.929 54.000 0.263 0.000 1.085 77 D CB 0.947 41.875 40.800 0.214 0.000 1.134 77 D HN 0.400 nan 8.370 nan 0.000 0.583 78 K N -0.639 119.840 120.400 0.132 0.000 2.365 78 K HA 0.157 4.463 4.320 -0.023 0.000 0.197 78 K C 1.089 177.730 176.600 0.069 0.000 1.042 78 K CA 0.187 56.529 56.287 0.091 0.000 0.987 78 K CB 0.333 32.874 32.500 0.067 0.000 0.779 78 K HN 0.296 nan 8.250 nan 0.000 0.484 79 G N 0.512 109.354 108.800 0.071 0.000 2.849 79 G HA2 0.103 4.049 3.960 -0.023 0.000 0.174 79 G HA3 0.103 4.049 3.960 -0.023 0.000 0.174 79 G C -0.830 174.089 174.900 0.033 0.000 1.370 79 G CA -0.535 44.594 45.100 0.048 0.000 1.040 79 G HN 0.031 nan 8.290 nan 0.000 0.582 80 Q N -0.300 119.513 119.800 0.022 0.000 2.304 80 Q HA 0.190 4.516 4.340 -0.023 0.000 0.301 80 Q C 1.196 177.206 176.000 0.017 0.000 1.063 80 Q CA 0.685 56.488 55.803 0.001 0.000 0.947 80 Q CB 0.807 29.540 28.738 -0.008 0.000 1.201 80 Q HN 0.443 nan 8.270 nan 0.000 0.389 81 R N 0.468 120.950 120.500 -0.029 0.000 2.362 81 R HA 0.106 4.432 4.340 -0.023 0.000 0.227 81 R C 0.035 176.355 176.300 0.034 0.000 0.905 81 R CA 0.547 56.639 56.100 -0.013 0.000 1.067 81 R CB 0.573 30.655 30.300 -0.363 0.000 1.078 81 R HN 0.731 nan 8.270 nan 0.000 0.516 82 T N -1.299 113.249 114.554 -0.010 0.000 2.903 82 T HA 0.311 4.647 4.350 -0.023 0.000 0.299 82 T C -0.785 173.907 174.700 -0.015 0.000 1.093 82 T CA -1.153 60.937 62.100 -0.016 0.000 1.002 82 T CB 2.432 71.270 68.868 -0.049 0.000 1.127 82 T HN -0.007 nan 8.240 nan 0.000 0.488 83 D N 0.619 121.018 120.400 -0.002 0.000 2.539 83 D HA 0.264 4.890 4.640 -0.023 0.000 0.276 83 D C 1.242 177.512 176.300 -0.050 0.000 1.206 83 D CA -0.968 53.030 54.000 -0.004 0.000 1.081 83 D CB 0.700 41.535 40.800 0.058 0.000 1.142 83 D HN 0.759 nan 8.370 nan 0.000 0.595 84 K N -1.125 119.204 120.400 -0.119 0.000 2.432 84 K HA -0.077 4.229 4.320 -0.023 0.000 0.196 84 K C 0.703 177.079 176.600 -0.373 0.000 1.038 84 K CA 0.693 56.821 56.287 -0.266 0.000 0.986 84 K CB -0.431 31.855 32.500 -0.356 0.000 0.782 84 K HN 0.405 nan 8.250 nan 0.000 0.485 85 Y N 0.704 120.983 120.300 -0.036 0.000 2.461 85 Y HA 0.234 4.771 4.550 -0.022 0.000 0.277 85 Y C 1.372 177.248 175.900 -0.040 0.000 1.182 85 Y CA 0.235 58.315 58.100 -0.034 0.000 1.276 85 Y CB 0.837 39.279 38.460 -0.030 0.000 1.087 85 Y HN 0.370 nan 8.280 nan 0.000 0.519 86 G N 0.702 109.529 108.800 0.046 0.000 2.157 86 G HA2 -0.275 3.671 3.960 -0.023 0.000 0.248 86 G HA3 -0.275 3.671 3.960 -0.023 0.000 0.248 86 G C 0.239 175.125 174.900 -0.024 0.000 0.979 86 G CA -0.455 44.646 45.100 0.002 0.000 0.650 86 G HN 0.329 nan 8.290 nan 0.000 0.529 87 R N 0.533 121.034 120.500 0.002 0.000 2.441 87 R HA 0.503 4.829 4.340 -0.023 0.000 0.284 87 R C 1.113 177.333 176.300 -0.133 0.000 1.070 87 R CA -0.007 56.048 56.100 -0.074 0.000 1.047 87 R CB 0.760 31.054 30.300 -0.009 0.000 1.016 87 R HN 0.292 nan 8.270 nan 0.000 0.477 88 G N 2.336 110.918 108.800 -0.363 0.000 2.432 88 G HA2 0.194 4.140 3.960 -0.023 0.000 0.239 88 G HA3 0.194 4.140 3.960 -0.023 0.000 0.239 88 G C -0.278 174.639 174.900 0.028 0.000 1.291 88 G CA -0.534 44.388 45.100 -0.297 0.000 0.863 88 G HN 0.370 nan 8.290 nan 0.000 0.560 89 L N 1.953 123.291 121.223 0.191 0.000 2.277 89 L HA 0.639 4.965 4.340 -0.023 0.000 0.284 89 L C 0.434 177.352 176.870 0.080 0.000 1.028 89 L CA -0.362 54.551 54.840 0.122 0.000 0.835 89 L CB 1.060 43.170 42.059 0.085 0.000 1.215 89 L HN 0.709 nan 8.230 nan 0.000 0.425 90 A N 2.614 125.400 122.820 -0.058 0.000 2.602 90 A HA 0.749 5.055 4.320 -0.023 0.000 0.290 90 A C -1.847 175.519 177.584 -0.363 0.000 1.114 90 A CA -0.522 51.353 52.037 -0.271 0.000 0.683 90 A CB 1.057 19.808 19.000 -0.415 0.000 1.281 90 A HN 0.407 nan 8.150 nan 0.000 0.416 91 Y N 0.623 120.893 120.300 -0.050 0.000 2.313 91 Y HA 0.546 5.082 4.550 -0.024 0.000 0.332 91 Y C 0.316 176.094 175.900 -0.203 0.000 1.071 91 Y CA -0.524 57.520 58.100 -0.094 0.000 1.169 91 Y CB 0.907 39.387 38.460 0.033 0.000 1.192 91 Y HN 0.310 nan 8.280 nan 0.000 0.487 92 I N 4.336 124.801 120.570 -0.175 0.000 2.433 92 I HA 0.266 4.422 4.170 -0.023 0.000 0.292 92 I C -0.895 175.058 176.117 -0.274 0.000 1.001 92 I CA -1.526 59.664 61.300 -0.183 0.000 1.119 92 I CB 1.073 38.965 38.000 -0.180 0.000 1.289 92 I HN 0.567 nan 8.210 nan 0.000 0.438 93 Y N 3.626 123.882 120.300 -0.073 0.000 2.377 93 Y HA 0.665 5.202 4.550 -0.022 0.000 0.339 93 Y C 0.387 176.253 175.900 -0.057 0.000 1.011 93 Y CA -0.923 57.146 58.100 -0.051 0.000 1.093 93 Y CB 2.083 40.509 38.460 -0.056 0.000 1.201 93 Y HN 0.631 nan 8.280 nan 0.000 0.455 94 A N 2.364 125.233 122.820 0.082 0.000 2.291 94 A HA 0.497 4.803 4.320 -0.023 0.000 0.311 94 A C -0.567 177.041 177.584 0.039 0.000 1.224 94 A CA -0.757 51.299 52.037 0.031 0.000 0.821 94 A CB 0.133 19.125 19.000 -0.013 0.000 1.172 94 A HN 0.909 nan 8.150 nan 0.000 0.494 95 D N 2.099 122.517 120.400 0.029 0.000 2.686 95 D HA -0.216 4.410 4.640 -0.023 0.000 0.235 95 D C 1.224 177.546 176.300 0.037 0.000 1.160 95 D CA 2.544 56.556 54.000 0.020 0.000 0.645 95 D CB -1.215 39.588 40.800 0.005 0.000 1.039 95 D HN 1.893 nan 8.370 nan 0.000 0.423 96 G N -0.675 108.165 108.800 0.066 0.000 2.205 96 G HA2 -0.372 3.574 3.960 -0.023 0.000 0.261 96 G HA3 -0.372 3.574 3.960 -0.023 0.000 0.261 96 G C 0.289 175.295 174.900 0.177 0.000 0.980 96 G CA 0.683 45.828 45.100 0.075 0.000 0.632 96 G HN 0.487 nan 8.290 nan 0.000 0.533 97 K N 0.530 121.024 120.400 0.155 0.000 2.240 97 K HA 0.562 4.868 4.320 -0.023 0.000 0.271 97 K C 0.392 177.023 176.600 0.052 0.000 1.018 97 K CA -0.678 55.678 56.287 0.115 0.000 0.874 97 K CB 1.489 34.023 32.500 0.056 0.000 1.098 97 K HN 0.229 nan 8.250 nan 0.000 0.458 98 M N 4.403 123.968 119.600 -0.058 0.000 2.227 98 M HA -0.024 4.442 4.480 -0.023 0.000 0.349 98 M C 0.734 176.927 176.300 -0.179 0.000 1.443 98 M CA 0.012 55.068 55.300 -0.408 0.000 1.110 98 M CB 0.859 33.156 32.600 -0.506 0.000 1.773 98 M HN 0.518 nan 8.290 nan 0.000 0.463 99 V N 4.831 124.649 119.914 -0.160 0.000 2.407 99 V HA -0.292 3.814 4.120 -0.023 0.000 0.248 99 V C 1.628 177.726 176.094 0.007 0.000 1.055 99 V CA 2.163 64.450 62.300 -0.021 0.000 1.049 99 V CB -1.055 30.755 31.823 -0.022 0.000 0.662 99 V HN 0.834 nan 8.190 nan 0.000 0.455 100 N N 0.329 119.007 118.700 -0.037 0.000 2.120 100 N HA -0.182 4.544 4.740 -0.023 0.000 0.188 100 N C 1.874 177.382 175.510 -0.003 0.000 1.024 100 N CA 1.347 54.403 53.050 0.011 0.000 0.852 100 N CB -0.371 38.161 38.487 0.075 0.000 1.003 100 N HN 0.494 nan 8.380 nan 0.000 0.424 101 E N 0.909 121.090 120.200 -0.031 0.000 2.072 101 E HA -0.026 4.310 4.350 -0.023 0.000 0.190 101 E C 1.768 178.344 176.600 -0.039 0.000 0.982 101 E CA 0.876 57.240 56.400 -0.059 0.000 0.803 101 E CB -0.118 29.539 29.700 -0.071 0.000 0.755 101 E HN 0.316 nan 8.360 nan 0.000 0.453 102 A N 1.382 124.214 122.820 0.020 0.000 1.908 102 A HA -0.157 4.149 4.320 -0.023 0.000 0.218 102 A C 2.431 179.982 177.584 -0.055 0.000 1.181 102 A CA 1.252 53.340 52.037 0.085 0.000 0.627 102 A CB -0.739 18.422 19.000 0.268 0.000 0.818 102 A HN 0.298 nan 8.150 nan 0.000 0.445 103 L N -0.700 120.474 121.223 -0.081 0.000 2.046 103 L HA -0.180 4.146 4.340 -0.023 0.000 0.208 103 L C 2.544 179.283 176.870 -0.219 0.000 1.077 103 L CA 1.211 55.885 54.840 -0.277 0.000 0.747 103 L CB -0.489 41.496 42.059 -0.122 0.000 0.896 103 L HN 0.261 nan 8.230 nan 0.000 0.432 104 V N -0.477 119.373 119.914 -0.107 0.000 2.358 104 V HA -0.248 3.858 4.120 -0.023 0.000 0.246 104 V C 2.627 178.692 176.094 -0.048 0.000 1.047 104 V CA 1.612 63.880 62.300 -0.053 0.000 1.035 104 V CB -0.566 31.238 31.823 -0.033 0.000 0.658 104 V HN 0.389 nan 8.190 nan 0.000 0.452 105 R N 0.527 120.979 120.500 -0.079 0.000 2.127 105 R HA -0.128 4.198 4.340 -0.023 0.000 0.238 105 R C 1.994 178.253 176.300 -0.068 0.000 1.134 105 R CA 1.430 57.490 56.100 -0.067 0.000 0.975 105 R CB -0.445 29.822 30.300 -0.055 0.000 0.865 105 R HN 0.430 nan 8.270 nan 0.000 0.447 106 Q N -0.688 119.025 119.800 -0.145 0.000 2.365 106 Q HA 0.209 4.535 4.340 -0.023 0.000 0.203 106 Q C 0.508 176.416 176.000 -0.153 0.000 0.929 106 Q CA 0.744 56.441 55.803 -0.177 0.000 0.948 106 Q CB 0.489 28.993 28.738 -0.391 0.000 1.043 106 Q HN 0.559 nan 8.270 nan 0.000 0.505 107 G N 1.230 109.987 108.800 -0.072 0.000 2.176 107 G HA2 -0.257 3.689 3.960 -0.023 0.000 0.252 107 G HA3 -0.257 3.689 3.960 -0.023 0.000 0.252 107 G C 0.417 175.116 174.900 -0.335 0.000 1.024 107 G CA 0.372 45.427 45.100 -0.075 0.000 0.755 107 G HN 0.419 nan 8.290 nan 0.000 0.507 108 L N -0.596 120.438 121.223 -0.314 0.000 2.857 108 L HA 0.675 5.001 4.340 -0.023 0.000 0.249 108 L C 0.942 177.667 176.870 -0.241 0.000 1.172 108 L CA 0.545 55.185 54.840 -0.334 0.000 0.980 108 L CB 0.321 42.169 42.059 -0.351 0.000 1.299 108 L HN 0.678 nan 8.230 nan 0.000 0.535 109 A N -0.103 122.594 122.820 -0.204 0.000 2.599 109 A HA 0.651 4.957 4.320 -0.023 0.000 0.294 109 A C -1.357 176.192 177.584 -0.059 0.000 1.055 109 A CA -0.735 51.228 52.037 -0.122 0.000 0.683 109 A CB 1.362 20.319 19.000 -0.072 0.000 1.278 109 A HN 0.042 nan 8.150 nan 0.000 0.412 110 K N 0.547 120.931 120.400 -0.027 0.000 2.221 110 K HA 0.660 4.966 4.320 -0.023 0.000 0.243 110 K C -0.590 176.055 176.600 0.075 0.000 0.968 110 K CA -0.905 55.428 56.287 0.077 0.000 0.846 110 K CB 2.160 34.696 32.500 0.060 0.000 1.141 110 K HN 0.415 nan 8.250 nan 0.000 0.434 111 V N 2.282 122.253 119.914 0.096 0.000 2.585 111 V HA 0.091 4.197 4.120 -0.023 0.000 0.296 111 V C 0.565 176.698 176.094 0.066 0.000 1.035 111 V CA -0.146 62.194 62.300 0.066 0.000 1.084 111 V CB 0.644 32.496 31.823 0.049 0.000 0.953 111 V HN 0.917 nan 8.190 nan 0.000 0.483 112 A N 4.355 127.210 122.820 0.060 0.000 2.249 112 A HA 0.497 4.803 4.320 -0.023 0.000 0.281 112 A C -0.399 177.215 177.584 0.050 0.000 1.127 112 A CA -0.445 51.638 52.037 0.076 0.000 0.833 112 A CB 0.051 19.106 19.000 0.092 0.000 1.140 112 A HN 0.756 nan 8.150 nan 0.000 0.502 113 Y N 0.317 120.578 120.300 -0.066 0.000 2.632 113 Y HA 0.309 4.845 4.550 -0.024 0.000 0.329 113 Y C 0.035 175.716 175.900 -0.365 0.000 1.174 113 Y CA 0.705 58.689 58.100 -0.194 0.000 1.469 113 Y CB 0.249 38.590 38.460 -0.199 0.000 1.242 113 Y HN 0.306 nan 8.280 nan 0.000 0.540 114 V N 7.928 127.349 119.914 -0.822 0.000 2.427 114 V HA 0.210 4.316 4.120 -0.023 0.000 0.286 114 V C -1.028 174.664 176.094 -0.670 0.000 1.034 114 V CA -0.812 61.165 62.300 -0.539 0.000 0.893 114 V CB 0.943 32.588 31.823 -0.296 0.000 0.982 114 V HN 0.585 nan 8.190 nan 0.000 0.452 115 Y N 3.827 124.093 120.300 -0.057 0.000 2.356 115 Y HA 0.428 4.964 4.550 -0.023 0.000 0.334 115 Y C 0.724 176.622 175.900 -0.004 0.000 0.958 115 Y CA -0.935 57.157 58.100 -0.013 0.000 1.196 115 Y CB 1.117 39.602 38.460 0.042 0.000 1.137 115 Y HN 0.457 nan 8.280 nan 0.000 0.485 116 K N 4.474 124.940 120.400 0.109 0.000 2.295 116 K HA 0.149 4.455 4.320 -0.023 0.000 0.270 116 K C -1.950 174.704 176.600 0.090 0.000 1.011 116 K CA -1.344 54.988 56.287 0.075 0.000 0.953 116 K CB 0.706 33.230 32.500 0.040 0.000 0.956 116 K HN 0.435 nan 8.250 nan 0.000 0.477 117 P HA 0.134 nan 4.420 nan 0.000 0.254 117 P C -0.756 176.588 177.300 0.073 0.000 1.620 117 P CA -0.225 62.910 63.100 0.059 0.000 1.050 117 P CB 0.136 31.865 31.700 0.047 0.000 1.539 118 N N 2.750 121.506 118.700 0.093 0.000 3.124 118 N HA 0.037 4.763 4.740 -0.023 0.000 0.284 118 N C 0.434 176.012 175.510 0.113 0.000 1.209 118 N CA 0.125 53.238 53.050 0.105 0.000 1.149 118 N CB -0.456 38.092 38.487 0.101 0.000 1.434 118 N HN 0.298 nan 8.380 nan 0.000 0.529 119 N N -1.558 117.202 118.700 0.100 0.000 2.286 119 N HA 0.031 4.757 4.740 -0.023 0.000 0.245 119 N C 0.458 176.004 175.510 0.059 0.000 1.363 119 N CA -0.241 52.861 53.050 0.086 0.000 0.822 119 N CB -0.207 38.298 38.487 0.030 0.000 1.345 119 N HN -0.165 nan 8.380 nan 0.000 0.494 120 T N 0.074 114.645 114.554 0.029 0.000 2.684 120 T HA -0.118 4.218 4.350 -0.023 0.000 0.267 120 T C 0.622 175.190 174.700 -0.220 0.000 1.036 120 T CA 1.415 63.428 62.100 -0.146 0.000 1.148 120 T CB -0.288 68.409 68.868 -0.285 0.000 0.863 120 T HN 0.413 nan 8.240 nan 0.000 0.436 121 H N 0.603 119.668 119.070 -0.009 0.000 2.519 121 H HA 0.301 4.843 4.556 -0.023 0.000 0.289 121 H C 1.855 177.221 175.328 0.063 0.000 1.040 121 H CA -0.131 55.885 56.048 -0.053 0.000 1.165 121 H CB -0.092 29.497 29.762 -0.289 0.000 1.462 121 H HN 0.549 nan 8.280 nan 0.000 0.555 122 E N 1.128 121.414 120.200 0.145 0.000 2.058 122 E HA -0.258 4.078 4.350 -0.023 0.000 0.194 122 E C 1.912 178.560 176.600 0.080 0.000 0.997 122 E CA 1.211 57.673 56.400 0.103 0.000 0.801 122 E CB 0.405 30.133 29.700 0.047 0.000 0.746 122 E HN 0.280 nan 8.360 nan 0.000 0.450 123 Q N -0.342 119.506 119.800 0.080 0.000 2.079 123 Q HA -0.210 4.116 4.340 -0.023 0.000 0.200 123 Q C 1.945 177.995 176.000 0.082 0.000 0.974 123 Q CA 2.056 57.895 55.803 0.060 0.000 0.840 123 Q CB -0.383 28.386 28.738 0.052 0.000 0.898 123 Q HN 0.404 nan 8.270 nan 0.000 0.430 124 H N -0.185 118.899 119.070 0.022 0.000 2.319 124 H HA -0.117 4.426 4.556 -0.022 0.000 0.297 124 H C 1.606 176.931 175.328 -0.005 0.000 1.097 124 H CA 2.242 58.291 56.048 0.003 0.000 1.285 124 H CB -0.292 29.467 29.762 -0.005 0.000 1.368 124 H HN 0.321 nan 8.280 nan 0.000 0.495 125 L N -0.308 120.858 121.223 -0.094 0.000 2.093 125 L HA -0.127 4.199 4.340 -0.023 0.000 0.208 125 L C 2.761 179.575 176.870 -0.094 0.000 1.085 125 L CA 1.362 56.120 54.840 -0.136 0.000 0.755 125 L CB -0.362 41.698 42.059 0.001 0.000 0.904 125 L HN 0.277 nan 8.230 nan 0.000 0.435 126 R N -0.079 120.394 120.500 -0.044 0.000 2.115 126 R HA -0.150 4.176 4.340 -0.023 0.000 0.230 126 R C 2.275 178.531 176.300 -0.074 0.000 1.111 126 R CA 0.952 57.026 56.100 -0.044 0.000 0.976 126 R CB -0.095 30.189 30.300 -0.026 0.000 0.870 126 R HN 0.125 nan 8.270 nan 0.000 0.445 127 K N 0.154 120.507 120.400 -0.078 0.000 2.026 127 K HA -0.014 4.292 4.320 -0.023 0.000 0.208 127 K C 2.098 178.626 176.600 -0.119 0.000 1.048 127 K CA 1.501 57.737 56.287 -0.084 0.000 0.929 127 K CB -0.281 32.187 32.500 -0.054 0.000 0.713 127 K HN -0.056 nan 8.250 nan 0.000 0.439 128 S N 0.465 116.063 115.700 -0.169 0.000 2.402 128 S HA -0.131 4.325 4.470 -0.023 0.000 0.229 128 S C 1.831 176.362 174.600 -0.115 0.000 1.021 128 S CA 1.042 59.149 58.200 -0.155 0.000 0.974 128 S CB -0.124 62.950 63.200 -0.210 0.000 0.800 128 S HN 0.390 nan 8.310 nan 0.000 0.484 129 E N 1.134 121.275 120.200 -0.098 0.000 2.150 129 E HA -0.105 4.231 4.350 -0.023 0.000 0.193 129 E C 2.049 178.513 176.600 -0.225 0.000 0.985 129 E CA 0.879 57.230 56.400 -0.081 0.000 0.814 129 E CB -0.164 29.528 29.700 -0.014 0.000 0.752 129 E HN 0.486 nan 8.360 nan 0.000 0.466 130 A N 0.719 123.419 122.820 -0.199 0.000 1.930 130 A HA -0.216 4.090 4.320 -0.023 0.000 0.217 130 A C 2.092 179.536 177.584 -0.235 0.000 1.175 130 A CA 1.571 53.463 52.037 -0.241 0.000 0.627 130 A CB -0.476 18.427 19.000 -0.163 0.000 0.815 130 A HN 0.257 nan 8.150 nan 0.000 0.443 131 Q N -0.091 119.608 119.800 -0.168 0.000 2.079 131 Q HA -0.002 4.324 4.340 -0.023 0.000 0.200 131 Q C 2.043 177.956 176.000 -0.145 0.000 0.974 131 Q CA 2.073 57.796 55.803 -0.133 0.000 0.840 131 Q CB -0.595 28.088 28.738 -0.092 0.000 0.898 131 Q HN 0.544 nan 8.270 nan 0.000 0.430 132 A N 0.488 123.220 122.820 -0.146 0.000 2.019 132 A HA -0.200 4.106 4.320 -0.023 0.000 0.219 132 A C 2.012 179.461 177.584 -0.225 0.000 1.164 132 A CA 1.747 53.729 52.037 -0.092 0.000 0.644 132 A CB -0.570 18.460 19.000 0.050 0.000 0.805 132 A HN 0.410 nan 8.150 nan 0.000 0.449 133 K N -0.056 119.989 120.400 -0.592 0.000 2.116 133 K HA -0.094 4.212 4.320 -0.023 0.000 0.203 133 K C 2.041 178.447 176.600 -0.323 0.000 1.052 133 K CA 1.407 57.221 56.287 -0.788 0.000 0.952 133 K CB -0.152 31.595 32.500 -1.255 0.000 0.729 133 K HN 0.354 nan 8.250 nan 0.000 0.446 134 K N 1.218 121.465 120.400 -0.254 0.000 2.097 134 K HA -0.141 4.165 4.320 -0.023 0.000 0.206 134 K C 1.250 177.798 176.600 -0.087 0.000 1.049 134 K CA 1.793 57.993 56.287 -0.145 0.000 0.933 134 K CB 0.121 32.548 32.500 -0.122 0.000 0.717 134 K HN 0.232 nan 8.250 nan 0.000 0.442 135 E N 0.490 120.644 120.200 -0.076 0.000 2.502 135 E HA -0.012 4.324 4.350 -0.023 0.000 0.194 135 E C -0.552 176.050 176.600 0.003 0.000 1.062 135 E CA 0.071 56.453 56.400 -0.030 0.000 0.867 135 E CB 0.230 29.916 29.700 -0.023 0.000 0.888 135 E HN 0.195 nan 8.360 nan 0.000 0.510 136 K N 0.841 121.248 120.400 0.012 0.000 3.148 136 K HA -0.193 4.113 4.320 -0.023 0.000 0.267 136 K C -0.668 175.998 176.600 0.110 0.000 0.996 136 K CA 0.278 56.616 56.287 0.086 0.000 0.737 136 K CB -1.634 30.900 32.500 0.057 0.000 1.308 136 K HN 0.223 nan 8.250 nan 0.000 0.470 137 L N 1.084 122.387 121.223 0.134 0.000 2.312 137 L HA 0.183 4.509 4.340 -0.023 0.000 0.281 137 L C 1.499 178.363 176.870 -0.011 0.000 1.070 137 L CA -0.444 54.438 54.840 0.070 0.000 0.805 137 L CB 0.828 42.914 42.059 0.046 0.000 1.174 137 L HN 0.347 nan 8.230 nan 0.000 0.434 138 N N 1.540 120.180 118.700 -0.100 0.000 1.866 138 N HA -0.337 4.389 4.740 -0.023 0.000 0.151 138 N C 1.159 176.239 175.510 -0.716 0.000 0.464 138 N CA 2.133 54.943 53.050 -0.400 0.000 1.302 138 N CB -0.657 37.513 38.487 -0.528 0.000 1.343 138 N HN 0.511 nan 8.380 nan 0.000 0.418 139 I N 0.201 120.153 120.570 -1.030 0.000 2.423 139 I HA -0.194 3.962 4.170 -0.023 0.000 0.254 139 I C 1.983 177.738 176.117 -0.603 0.000 1.151 139 I CA 1.317 62.057 61.300 -0.933 0.000 1.421 139 I CB -1.001 36.335 38.000 -1.106 0.000 1.079 139 I HN 0.438 nan 8.210 nan 0.000 0.431 140 W N 0.921 122.117 121.300 -0.173 0.000 3.290 140 W HA 0.076 4.724 4.660 -0.020 0.000 0.287 140 W C 1.601 178.089 176.519 -0.050 0.000 1.288 140 W CA -0.242 57.048 57.345 -0.091 0.000 1.725 140 W CB -0.107 29.297 29.460 -0.093 0.000 1.103 140 W HN 0.018 nan 8.180 nan 0.000 0.670 141 S N 0.000 115.772 115.700 0.120 0.000 2.498 141 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 141 S CA 0.000 58.265 58.200 0.108 0.000 1.107 141 S CB 0.000 63.257 63.200 0.095 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517