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 1kn1_1_A DATA FIRST_RESID 3 DATA SEQUENCE SIVTKSIVNA DAEARYLSPG ELDRIKSFVL SGARRVRIAQ TLTENRERIV DATA SEQUENCE KQAGDQLFQK RPDVVSPGGN XXAYGEEMTA TCLRDLDYYL RLVTYGIVSG DATA SEQUENCE DVTPIEEIGL VGVREMYKSL GTPISAVAEG VKCMKSVASS LLSGEDSAXX DATA SEQUENCE XXXXXXXXEA GFYFDYVVGA MQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.451 174.600 -0.248 0.000 1.055 3 S CA 0.000 58.111 58.200 -0.147 0.000 1.107 3 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 4 I N -0.391 119.884 120.570 -0.491 0.000 3.111 4 I HA 0.167 4.335 4.170 -0.003 0.000 0.272 4 I C 1.579 177.528 176.117 -0.281 0.000 1.268 4 I CA 0.485 61.544 61.300 -0.402 0.000 1.467 4 I CB -0.487 37.200 38.000 -0.521 0.000 1.087 4 I HN 0.451 nan 8.210 nan 0.000 0.467 5 V N 1.260 121.029 119.914 -0.242 0.000 2.270 5 V HA -0.234 3.884 4.120 -0.003 0.000 0.245 5 V C 2.633 178.686 176.094 -0.070 0.000 1.043 5 V CA 2.620 64.865 62.300 -0.092 0.000 1.014 5 V CB -1.427 30.388 31.823 -0.014 0.000 0.645 5 V HN 0.528 nan 8.190 nan 0.000 0.447 6 T N -0.151 114.359 114.554 -0.072 0.000 2.699 6 T HA -0.298 4.050 4.350 -0.003 0.000 0.268 6 T C 1.933 176.598 174.700 -0.058 0.000 1.036 6 T CA 2.109 64.175 62.100 -0.055 0.000 1.147 6 T CB -0.265 68.571 68.868 -0.053 0.000 0.862 6 T HN 0.485 nan 8.240 nan 0.000 0.446 7 K N 0.536 120.889 120.400 -0.078 0.000 2.148 7 K HA -0.001 4.317 4.320 -0.003 0.000 0.204 7 K C 2.413 178.978 176.600 -0.058 0.000 1.050 7 K CA 1.148 57.393 56.287 -0.070 0.000 0.942 7 K CB -0.059 32.387 32.500 -0.091 0.000 0.724 7 K HN 0.140 nan 8.250 nan 0.000 0.446 8 S N 0.610 116.274 115.700 -0.060 0.000 2.425 8 S HA 0.079 4.547 4.470 -0.003 0.000 0.225 8 S C 1.732 176.315 174.600 -0.028 0.000 1.024 8 S CA 0.489 58.665 58.200 -0.040 0.000 0.951 8 S CB -0.022 63.156 63.200 -0.036 0.000 0.796 8 S HN 0.257 nan 8.310 nan 0.000 0.498 9 I N 0.738 121.290 120.570 -0.030 0.000 2.252 9 I HA -0.110 4.059 4.170 -0.003 0.000 0.245 9 I C 2.143 178.240 176.117 -0.033 0.000 1.102 9 I CA 0.838 62.122 61.300 -0.027 0.000 1.385 9 I CB -0.307 37.679 38.000 -0.024 0.000 1.064 9 I HN 0.134 nan 8.210 nan 0.000 0.414 10 V N 1.336 121.230 119.914 -0.035 0.000 2.343 10 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 10 V C 2.104 178.179 176.094 -0.032 0.000 1.051 10 V CA 1.949 64.229 62.300 -0.033 0.000 1.036 10 V CB -0.736 31.067 31.823 -0.033 0.000 0.654 10 V HN 0.443 nan 8.190 nan 0.000 0.451 11 N N 0.444 119.125 118.700 -0.031 0.000 2.188 11 N HA -0.075 4.663 4.740 -0.003 0.000 0.184 11 N C 1.771 177.265 175.510 -0.027 0.000 1.018 11 N CA 1.548 54.582 53.050 -0.027 0.000 0.858 11 N CB -0.481 37.991 38.487 -0.025 0.000 0.989 11 N HN 0.490 nan 8.380 nan 0.000 0.426 12 A N 0.526 123.328 122.820 -0.029 0.000 1.897 12 A HA -0.117 4.201 4.320 -0.003 0.000 0.215 12 A C 1.976 179.527 177.584 -0.054 0.000 1.181 12 A CA 1.527 53.544 52.037 -0.034 0.000 0.620 12 A CB -0.613 18.368 19.000 -0.031 0.000 0.821 12 A HN 0.213 nan 8.150 nan 0.000 0.443 13 D N 0.206 120.571 120.400 -0.058 0.000 2.149 13 D HA -0.086 4.553 4.640 -0.003 0.000 0.198 13 D C 1.998 178.268 176.300 -0.050 0.000 0.990 13 D CA 1.610 55.571 54.000 -0.064 0.000 0.839 13 D CB -0.197 40.570 40.800 -0.055 0.000 0.948 13 D HN 0.329 nan 8.370 nan 0.000 0.460 14 A N 0.178 122.975 122.820 -0.039 0.000 1.933 14 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 14 A C 1.961 179.528 177.584 -0.029 0.000 1.175 14 A CA 1.352 53.371 52.037 -0.031 0.000 0.628 14 A CB -0.435 18.550 19.000 -0.025 0.000 0.814 14 A HN 0.315 nan 8.150 nan 0.000 0.444 15 E N -0.996 119.186 120.200 -0.030 0.000 2.444 15 E HA 0.404 4.752 4.350 -0.003 0.000 0.191 15 E C 0.423 177.002 176.600 -0.034 0.000 1.041 15 E CA 0.202 56.586 56.400 -0.026 0.000 0.883 15 E CB -0.061 29.628 29.700 -0.018 0.000 1.024 15 E HN 0.650 nan 8.360 nan 0.000 0.470 16 A N 2.131 124.921 122.820 -0.050 0.000 2.640 16 A HA -0.284 4.034 4.320 -0.003 0.000 0.300 16 A C 0.324 177.853 177.584 -0.092 0.000 1.499 16 A CA 1.586 53.580 52.037 -0.071 0.000 0.759 16 A CB -1.761 17.208 19.000 -0.052 0.000 1.048 16 A HN 0.474 nan 8.150 nan 0.000 0.450 17 R N -2.311 118.125 120.500 -0.107 0.000 2.885 17 R HA 0.812 5.151 4.340 -0.003 0.000 0.260 17 R C -0.399 175.778 176.300 -0.205 0.000 1.107 17 R CA -1.061 54.973 56.100 -0.109 0.000 0.978 17 R CB 0.839 31.133 30.300 -0.011 0.000 1.227 17 R HN 0.212 nan 8.270 nan 0.000 0.473 18 Y N 0.179 120.477 120.300 -0.003 0.000 2.298 18 Y HA 0.250 4.799 4.550 -0.001 0.000 0.329 18 Y C 0.465 176.363 175.900 -0.003 0.000 1.293 18 Y CA -0.664 57.434 58.100 -0.003 0.000 1.388 18 Y CB 0.666 39.125 38.460 -0.001 0.000 1.309 18 Y HN 0.243 nan 8.280 nan 0.000 0.544 19 L N 1.193 122.524 121.223 0.181 0.000 2.461 19 L HA 0.059 4.398 4.340 -0.003 0.000 0.272 19 L C 0.615 177.535 176.870 0.083 0.000 1.197 19 L CA 0.501 55.398 54.840 0.096 0.000 0.836 19 L CB 0.470 42.574 42.059 0.075 0.000 1.105 19 L HN 0.628 nan 8.230 nan 0.000 0.477 20 S N 3.109 118.839 115.700 0.051 0.000 2.596 20 S HA 0.224 4.693 4.470 -0.003 0.000 0.260 20 S C -1.499 173.120 174.600 0.030 0.000 1.336 20 S CA -0.874 57.349 58.200 0.037 0.000 0.993 20 S CB 0.619 63.834 63.200 0.024 0.000 0.923 20 S HN 0.521 nan 8.310 nan 0.000 0.567 21 P HA -0.049 nan 4.420 nan 0.000 0.215 21 P C 1.498 178.810 177.300 0.019 0.000 1.163 21 P CA 1.724 64.835 63.100 0.018 0.000 0.894 21 P CB -0.413 31.295 31.700 0.014 0.000 0.791 22 G N -0.495 108.315 108.800 0.017 0.000 2.448 22 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.219 22 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.219 22 G C 1.383 176.293 174.900 0.017 0.000 1.127 22 G CA 0.698 45.807 45.100 0.016 0.000 0.766 22 G HN 0.329 nan 8.290 nan 0.000 0.552 23 E N -0.257 119.954 120.200 0.018 0.000 2.122 23 E HA 0.108 4.456 4.350 -0.003 0.000 0.190 23 E C 2.491 179.107 176.600 0.026 0.000 0.977 23 E CA 0.095 56.505 56.400 0.016 0.000 0.820 23 E CB -0.084 29.625 29.700 0.015 0.000 0.770 23 E HN 0.355 nan 8.360 nan 0.000 0.462 24 L N 1.313 122.554 121.223 0.031 0.000 2.141 24 L HA -0.156 4.182 4.340 -0.003 0.000 0.209 24 L C 1.823 178.717 176.870 0.039 0.000 1.094 24 L CA 0.710 55.572 54.840 0.036 0.000 0.763 24 L CB -0.189 41.889 42.059 0.032 0.000 0.908 24 L HN 0.069 nan 8.230 nan 0.000 0.437 25 D N -0.003 120.418 120.400 0.035 0.000 2.144 25 D HA -0.193 4.445 4.640 -0.003 0.000 0.200 25 D C 2.219 178.551 176.300 0.053 0.000 0.978 25 D CA 0.998 55.021 54.000 0.039 0.000 0.833 25 D CB 0.008 40.827 40.800 0.031 0.000 0.961 25 D HN 0.197 nan 8.370 nan 0.000 0.470 26 R N 0.855 121.385 120.500 0.050 0.000 2.115 26 R HA 0.002 4.341 4.340 -0.003 0.000 0.230 26 R C 2.113 178.474 176.300 0.101 0.000 1.111 26 R CA 0.870 57.006 56.100 0.061 0.000 0.976 26 R CB -0.436 29.879 30.300 0.025 0.000 0.870 26 R HN 0.146 nan 8.270 nan 0.000 0.445 27 I N 0.253 120.880 120.570 0.096 0.000 2.406 27 I HA -0.122 4.047 4.170 -0.003 0.000 0.249 27 I C 2.438 178.662 176.117 0.178 0.000 1.122 27 I CA 0.904 62.297 61.300 0.156 0.000 1.431 27 I CB -0.251 37.807 38.000 0.098 0.000 1.087 27 I HN 0.213 nan 8.210 nan 0.000 0.424 28 K N 0.837 121.302 120.400 0.109 0.000 2.002 28 K HA -0.149 4.169 4.320 -0.003 0.000 0.209 28 K C 2.337 178.986 176.600 0.082 0.000 1.048 28 K CA 1.710 58.043 56.287 0.077 0.000 0.930 28 K CB -0.032 32.499 32.500 0.051 0.000 0.714 28 K HN 0.104 nan 8.250 nan 0.000 0.438 29 S N 0.527 116.285 115.700 0.096 0.000 2.387 29 S HA -0.180 4.288 4.470 -0.003 0.000 0.230 29 S C 1.523 176.197 174.600 0.123 0.000 1.035 29 S CA 1.455 59.712 58.200 0.096 0.000 1.014 29 S CB -0.359 62.904 63.200 0.105 0.000 0.836 29 S HN 0.364 nan 8.310 nan 0.000 0.466 30 F N 2.332 122.296 119.950 0.023 0.000 2.163 30 F HA -0.051 4.475 4.527 -0.001 0.000 0.297 30 F C 2.160 177.969 175.800 0.015 0.000 1.094 30 F CA 1.202 59.217 58.000 0.024 0.000 1.290 30 F CB -0.450 38.565 39.000 0.023 0.000 1.017 30 F HN 0.096 nan 8.300 nan 0.000 0.483 31 V N -1.723 118.103 119.914 -0.146 0.000 2.809 31 V HA -0.111 4.008 4.120 -0.003 0.000 0.256 31 V C 1.868 177.854 176.094 -0.179 0.000 1.080 31 V CA 1.175 63.337 62.300 -0.230 0.000 1.102 31 V CB -0.904 30.888 31.823 -0.051 0.000 0.705 31 V HN 0.271 nan 8.190 nan 0.000 0.475 32 L N 1.875 123.037 121.223 -0.103 0.000 2.554 32 L HA 0.190 4.528 4.340 -0.003 0.000 0.226 32 L C 2.483 179.304 176.870 -0.081 0.000 1.137 32 L CA 1.646 56.443 54.840 -0.071 0.000 0.863 32 L CB -0.444 41.599 42.059 -0.026 0.000 0.985 32 L HN 0.703 nan 8.230 nan 0.000 0.451 33 S N -2.524 113.103 115.700 -0.122 0.000 2.517 33 S HA 0.078 4.547 4.470 -0.003 0.000 0.214 33 S C 2.057 176.553 174.600 -0.173 0.000 0.991 33 S CA 0.304 58.441 58.200 -0.105 0.000 0.906 33 S CB -0.256 62.912 63.200 -0.053 0.000 0.789 33 S HN 0.293 nan 8.310 nan 0.000 0.513 34 G N 1.950 110.586 108.800 -0.274 0.000 2.503 34 G HA2 -0.115 3.844 3.960 -0.003 0.000 0.221 34 G HA3 -0.115 3.844 3.960 -0.003 0.000 0.221 34 G C 1.576 176.378 174.900 -0.162 0.000 1.131 34 G CA 0.911 45.835 45.100 -0.294 0.000 0.756 34 G HN 0.782 nan 8.290 nan 0.000 0.572 35 A N 0.380 123.131 122.820 -0.115 0.000 1.929 35 A HA 0.097 4.415 4.320 -0.003 0.000 0.216 35 A C 2.296 179.844 177.584 -0.060 0.000 1.176 35 A CA 1.636 53.629 52.037 -0.075 0.000 0.628 35 A CB -0.407 18.559 19.000 -0.057 0.000 0.816 35 A HN 0.369 nan 8.150 nan 0.000 0.444 36 R N -0.274 120.191 120.500 -0.059 0.000 2.105 36 R HA -0.131 4.207 4.340 -0.003 0.000 0.239 36 R C 2.328 178.600 176.300 -0.045 0.000 1.135 36 R CA 1.607 57.682 56.100 -0.042 0.000 0.967 36 R CB -0.217 30.063 30.300 -0.034 0.000 0.861 36 R HN 0.527 nan 8.270 nan 0.000 0.442 37 R N -0.499 119.962 120.500 -0.065 0.000 2.066 37 R HA -0.060 4.279 4.340 -0.003 0.000 0.232 37 R C 2.269 178.534 176.300 -0.059 0.000 1.131 37 R CA 1.417 57.475 56.100 -0.069 0.000 0.955 37 R CB -0.398 29.846 30.300 -0.093 0.000 0.851 37 R HN 0.092 nan 8.270 nan 0.000 0.432 38 V N 1.178 121.056 119.914 -0.059 0.000 2.759 38 V HA -0.206 3.912 4.120 -0.003 0.000 0.256 38 V C 2.398 178.475 176.094 -0.028 0.000 1.080 38 V CA 1.531 63.806 62.300 -0.041 0.000 1.101 38 V CB -0.473 31.321 31.823 -0.048 0.000 0.698 38 V HN 0.283 nan 8.190 nan 0.000 0.477 39 R N -0.223 120.260 120.500 -0.028 0.000 2.080 39 R HA 0.023 4.361 4.340 -0.003 0.000 0.222 39 R C 2.232 178.524 176.300 -0.014 0.000 1.107 39 R CA 1.160 57.249 56.100 -0.018 0.000 0.980 39 R CB -0.189 30.099 30.300 -0.020 0.000 0.879 39 R HN 0.431 nan 8.270 nan 0.000 0.439 40 I N 1.238 121.797 120.570 -0.018 0.000 2.208 40 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 40 I C 2.557 178.670 176.117 -0.006 0.000 1.097 40 I CA 1.400 62.694 61.300 -0.010 0.000 1.363 40 I CB -0.387 37.601 38.000 -0.020 0.000 1.051 40 I HN 0.300 nan 8.210 nan 0.000 0.413 41 A N -0.053 122.755 122.820 -0.021 0.000 1.933 41 A HA -0.290 4.029 4.320 -0.003 0.000 0.218 41 A C 2.257 179.842 177.584 0.001 0.000 1.175 41 A CA 1.911 53.939 52.037 -0.016 0.000 0.628 41 A CB -0.613 18.377 19.000 -0.017 0.000 0.814 41 A HN 0.433 nan 8.150 nan 0.000 0.444 42 Q N -0.993 118.808 119.800 0.001 0.000 2.046 42 Q HA -0.102 4.237 4.340 -0.003 0.000 0.200 42 Q C 2.201 178.206 176.000 0.009 0.000 0.975 42 Q CA 2.207 58.013 55.803 0.005 0.000 0.836 42 Q CB -0.336 28.402 28.738 0.000 0.000 0.896 42 Q HN 0.631 nan 8.270 nan 0.000 0.428 43 T N 0.681 115.241 114.554 0.010 0.000 2.684 43 T HA -0.171 4.178 4.350 -0.003 0.000 0.267 43 T C 1.552 176.266 174.700 0.025 0.000 1.036 43 T CA 1.235 63.343 62.100 0.015 0.000 1.148 43 T CB -0.282 68.596 68.868 0.015 0.000 0.863 43 T HN 0.106 nan 8.240 nan 0.000 0.436 44 L N 0.801 122.045 121.223 0.035 0.000 2.093 44 L HA -0.037 4.302 4.340 -0.003 0.000 0.208 44 L C 2.782 179.674 176.870 0.036 0.000 1.085 44 L CA 1.665 56.537 54.840 0.053 0.000 0.755 44 L CB -1.153 40.949 42.059 0.072 0.000 0.904 44 L HN 0.255 nan 8.230 nan 0.000 0.435 45 T N -1.490 113.076 114.554 0.021 0.000 2.867 45 T HA -0.148 4.200 4.350 -0.003 0.000 0.268 45 T C 1.761 176.471 174.700 0.017 0.000 1.057 45 T CA 1.147 63.256 62.100 0.016 0.000 1.136 45 T CB 0.019 68.895 68.868 0.015 0.000 0.874 45 T HN 0.196 nan 8.240 nan 0.000 0.466 46 E N 1.525 121.735 120.200 0.016 0.000 2.072 46 E HA 0.037 4.385 4.350 -0.003 0.000 0.190 46 E C 1.207 177.815 176.600 0.013 0.000 0.982 46 E CA 0.791 57.199 56.400 0.013 0.000 0.803 46 E CB -0.167 29.539 29.700 0.010 0.000 0.755 46 E HN 0.462 nan 8.360 nan 0.000 0.453 47 N N 0.613 119.323 118.700 0.017 0.000 2.484 47 N HA 0.043 4.781 4.740 -0.003 0.000 0.245 47 N C 1.029 176.550 175.510 0.018 0.000 1.184 47 N CA -0.218 52.841 53.050 0.015 0.000 0.884 47 N CB 0.315 38.811 38.487 0.014 0.000 1.182 47 N HN 0.019 nan 8.380 nan 0.000 0.493 48 R N 1.083 121.595 120.500 0.019 0.000 2.075 48 R HA -0.167 4.171 4.340 -0.003 0.000 0.230 48 R C 1.053 177.362 176.300 0.015 0.000 1.140 48 R CA 1.664 57.777 56.100 0.022 0.000 0.928 48 R CB 0.042 30.352 30.300 0.017 0.000 0.834 48 R HN 0.145 nan 8.270 nan 0.000 0.429 49 E N 0.111 120.316 120.200 0.009 0.000 2.130 49 E HA -0.188 4.161 4.350 -0.003 0.000 0.196 49 E C 2.101 178.700 176.600 -0.002 0.000 0.998 49 E CA 1.270 57.672 56.400 0.003 0.000 0.806 49 E CB -0.170 29.532 29.700 0.003 0.000 0.738 49 E HN 0.219 nan 8.360 nan 0.000 0.459 50 R N 0.186 120.685 120.500 -0.001 0.000 2.057 50 R HA -0.027 4.311 4.340 -0.003 0.000 0.229 50 R C 2.304 178.596 176.300 -0.015 0.000 1.136 50 R CA 1.173 57.268 56.100 -0.008 0.000 0.952 50 R CB -0.380 29.917 30.300 -0.006 0.000 0.848 50 R HN 0.243 nan 8.270 nan 0.000 0.430 51 I N 0.517 121.084 120.570 -0.005 0.000 2.286 51 I HA -0.256 3.912 4.170 -0.003 0.000 0.248 51 I C 2.340 178.447 176.117 -0.016 0.000 1.115 51 I CA 0.941 62.235 61.300 -0.010 0.000 1.392 51 I CB -0.157 37.857 38.000 0.023 0.000 1.065 51 I HN -0.016 nan 8.210 nan 0.000 0.418 52 V N 0.685 120.597 119.914 -0.004 0.000 2.255 52 V HA -0.241 3.877 4.120 -0.003 0.000 0.243 52 V C 2.437 178.504 176.094 -0.046 0.000 1.038 52 V CA 1.762 64.053 62.300 -0.013 0.000 1.008 52 V CB -0.591 31.232 31.823 0.000 0.000 0.645 52 V HN 0.321 nan 8.190 nan 0.000 0.449 53 K N -0.491 119.886 120.400 -0.038 0.000 2.057 53 K HA -0.218 4.100 4.320 -0.003 0.000 0.207 53 K C 2.318 178.876 176.600 -0.070 0.000 1.049 53 K CA 1.512 57.770 56.287 -0.047 0.000 0.931 53 K CB -0.166 32.321 32.500 -0.022 0.000 0.714 53 K HN 0.414 nan 8.250 nan 0.000 0.440 54 Q N -0.399 119.364 119.800 -0.061 0.000 2.230 54 Q HA -0.064 4.274 4.340 -0.003 0.000 0.202 54 Q C 1.844 177.785 176.000 -0.098 0.000 0.963 54 Q CA 1.026 56.788 55.803 -0.067 0.000 0.866 54 Q CB 0.149 28.857 28.738 -0.051 0.000 0.931 54 Q HN 0.315 nan 8.270 nan 0.000 0.452 55 A N -0.196 122.559 122.820 -0.109 0.000 1.935 55 A HA 0.019 4.337 4.320 -0.003 0.000 0.214 55 A C 2.150 179.607 177.584 -0.211 0.000 1.178 55 A CA 1.197 53.154 52.037 -0.133 0.000 0.640 55 A CB -0.714 18.223 19.000 -0.105 0.000 0.825 55 A HN 0.484 nan 8.150 nan 0.000 0.447 56 G N 0.134 108.775 108.800 -0.266 0.000 2.418 56 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 56 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 56 G C 1.084 175.537 174.900 -0.746 0.000 1.158 56 G CA 1.216 46.000 45.100 -0.527 0.000 0.771 56 G HN 0.426 nan 8.290 nan 0.000 0.545 57 D N 0.077 120.257 120.400 -0.365 0.000 2.144 57 D HA -0.084 4.554 4.640 -0.003 0.000 0.199 57 D C 2.439 178.653 176.300 -0.143 0.000 0.984 57 D CA 0.859 54.750 54.000 -0.182 0.000 0.834 57 D CB -0.206 40.558 40.800 -0.059 0.000 0.955 57 D HN 0.384 nan 8.370 nan 0.000 0.465 58 Q N -0.259 119.444 119.800 -0.160 0.000 2.230 58 Q HA 0.001 4.340 4.340 -0.003 0.000 0.202 58 Q C 2.191 178.127 176.000 -0.107 0.000 0.963 58 Q CA 0.150 55.891 55.803 -0.103 0.000 0.866 58 Q CB 0.117 28.797 28.738 -0.096 0.000 0.931 58 Q HN 0.246 nan 8.270 nan 0.000 0.452 59 L N -0.196 120.900 121.223 -0.212 0.000 1.994 59 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 59 L C 1.398 178.284 176.870 0.027 0.000 1.071 59 L CA 1.532 56.280 54.840 -0.154 0.000 0.745 59 L CB -0.310 41.572 42.059 -0.295 0.000 0.892 59 L HN 0.290 nan 8.230 nan 0.000 0.431 60 F N -0.113 119.830 119.950 -0.012 0.000 2.664 60 F HA -0.125 4.401 4.527 -0.003 0.000 0.297 60 F C 2.173 177.967 175.800 -0.011 0.000 1.164 60 F CA 0.514 58.508 58.000 -0.010 0.000 1.472 60 F CB -0.806 38.188 39.000 -0.009 0.000 1.108 60 F HN 0.274 nan 8.300 nan 0.000 0.596 61 Q N -1.217 118.661 119.800 0.129 0.000 2.189 61 Q HA 0.118 4.456 4.340 -0.003 0.000 0.223 61 Q C 1.714 177.739 176.000 0.041 0.000 0.828 61 Q CA 0.306 56.152 55.803 0.072 0.000 0.967 61 Q CB 0.512 29.276 28.738 0.045 0.000 1.139 61 Q HN 0.063 nan 8.270 nan 0.000 0.497 62 K N -0.895 119.528 120.400 0.037 0.000 2.403 62 K HA 0.321 4.640 4.320 -0.003 0.000 0.199 62 K C -0.183 176.433 176.600 0.028 0.000 1.199 62 K CA 0.373 56.671 56.287 0.019 0.000 0.924 62 K CB 0.882 33.383 32.500 0.001 0.000 1.137 62 K HN -0.198 nan 8.250 nan 0.000 0.510 63 R N 1.278 121.806 120.500 0.047 0.000 2.396 63 R HA 0.227 4.566 4.340 -0.003 0.000 0.292 63 R C -2.240 174.111 176.300 0.085 0.000 1.240 63 R CA -1.371 54.760 56.100 0.052 0.000 1.270 63 R CB 1.311 31.637 30.300 0.044 0.000 1.108 63 R HN 0.096 nan 8.270 nan 0.000 0.573 64 P HA -0.072 nan 4.420 nan 0.000 0.230 64 P C 0.163 177.474 177.300 0.018 0.000 1.168 64 P CA 0.781 63.911 63.100 0.051 0.000 0.793 64 P CB 0.367 32.087 31.700 0.034 0.000 0.851 65 D N 1.273 121.685 120.400 0.019 0.000 2.228 65 D HA -0.157 4.481 4.640 -0.003 0.000 0.203 65 D C 1.641 177.946 176.300 0.007 0.000 0.988 65 D CA 1.281 55.286 54.000 0.009 0.000 0.864 65 D CB -1.591 39.216 40.800 0.011 0.000 0.928 65 D HN 0.228 nan 8.370 nan 0.000 0.469 66 V N -1.829 118.096 119.914 0.018 0.000 3.646 66 V HA 0.152 4.271 4.120 -0.003 0.000 0.277 66 V C 1.541 177.618 176.094 -0.029 0.000 1.274 66 V CA 0.085 62.396 62.300 0.018 0.000 1.164 66 V CB -0.234 31.620 31.823 0.052 0.000 0.926 66 V HN 0.149 nan 8.190 nan 0.000 0.442 67 V N -0.435 119.422 119.914 -0.094 0.000 2.949 67 V HA 0.160 4.279 4.120 -0.003 0.000 0.245 67 V C 2.027 178.021 176.094 -0.167 0.000 1.086 67 V CA 1.511 63.665 62.300 -0.244 0.000 1.097 67 V CB 0.604 32.225 31.823 -0.335 0.000 0.762 67 V HN 0.646 nan 8.190 nan 0.000 0.470 68 S N -1.581 114.068 115.700 -0.085 0.000 2.842 68 S HA 0.151 4.619 4.470 -0.003 0.000 0.240 68 S C -2.423 172.178 174.600 0.002 0.000 0.987 68 S CA 0.071 58.233 58.200 -0.063 0.000 1.166 68 S CB -0.099 63.025 63.200 -0.127 0.000 0.942 68 S HN 0.416 nan 8.310 nan 0.000 0.403 69 P HA 0.488 nan 4.420 nan 0.000 0.273 69 P C 0.618 177.944 177.300 0.044 0.000 1.428 69 P CA 1.200 64.312 63.100 0.020 0.000 0.995 69 P CB 0.373 32.073 31.700 0.001 0.000 1.286 70 G N 2.873 111.726 108.800 0.087 0.000 4.686 70 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.235 70 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.235 70 G C 0.520 175.486 174.900 0.110 0.000 1.589 70 G CA 0.191 45.338 45.100 0.078 0.000 1.172 70 G HN 0.824 nan 8.290 nan 0.000 0.660 71 G N 1.537 110.383 108.800 0.076 0.000 2.838 71 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.339 71 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.339 71 G C 0.252 175.202 174.900 0.083 0.000 0.122 71 G CA 1.072 46.215 45.100 0.072 0.000 1.244 71 G HN 1.079 nan 8.290 nan 0.000 0.533 76 Y N 2.276 122.545 120.300 -0.052 0.000 2.720 76 Y HA 0.489 5.038 4.550 -0.002 0.000 0.277 76 Y C 0.901 176.768 175.900 -0.055 0.000 1.144 76 Y CA 0.932 58.999 58.100 -0.054 0.000 1.221 76 Y CB 0.207 38.649 38.460 -0.030 0.000 1.163 76 Y HN 1.899 nan 8.280 nan 0.000 0.537 77 G N -0.017 108.759 108.800 -0.039 0.000 2.362 77 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.517 77 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.517 77 G C 0.388 175.279 174.900 -0.015 0.000 1.256 77 G CA -0.278 44.776 45.100 -0.077 0.000 1.027 77 G HN 0.133 nan 8.290 nan 0.000 0.491 78 E N -0.345 119.843 120.200 -0.019 0.000 2.279 78 E HA -0.266 4.083 4.350 -0.003 0.000 0.205 78 E C 1.996 178.610 176.600 0.024 0.000 1.028 78 E CA 2.098 58.500 56.400 0.003 0.000 0.830 78 E CB 0.120 29.819 29.700 -0.003 0.000 0.736 78 E HN 0.531 nan 8.360 nan 0.000 0.478 79 E N -1.165 119.059 120.200 0.040 0.000 2.290 79 E HA -0.008 4.340 4.350 -0.003 0.000 0.197 79 E C 1.793 178.426 176.600 0.055 0.000 0.948 79 E CA 0.030 56.457 56.400 0.044 0.000 0.895 79 E CB 0.219 29.948 29.700 0.049 0.000 0.865 79 E HN 0.038 nan 8.360 nan 0.000 0.486 80 M N -0.333 119.311 119.600 0.074 0.000 2.191 80 M HA -0.005 4.473 4.480 -0.003 0.000 0.262 80 M C 2.147 178.494 176.300 0.079 0.000 1.083 80 M CA 1.427 56.777 55.300 0.083 0.000 1.154 80 M CB -0.010 32.664 32.600 0.123 0.000 1.344 80 M HN -0.016 nan 8.290 nan 0.000 0.431 81 T N 0.415 115.011 114.554 0.070 0.000 2.803 81 T HA -0.125 4.223 4.350 -0.003 0.000 0.269 81 T C 1.744 176.521 174.700 0.128 0.000 1.052 81 T CA 1.404 63.569 62.100 0.108 0.000 1.136 81 T CB -0.453 68.430 68.868 0.024 0.000 0.864 81 T HN 0.478 nan 8.240 nan 0.000 0.467 82 A N 1.034 123.900 122.820 0.077 0.000 1.902 82 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 82 A C 2.524 180.128 177.584 0.034 0.000 1.181 82 A CA 1.999 54.067 52.037 0.052 0.000 0.623 82 A CB -1.036 17.983 19.000 0.032 0.000 0.818 82 A HN 0.468 nan 8.150 nan 0.000 0.443 83 T N -1.368 113.209 114.554 0.038 0.000 2.951 83 T HA -0.126 4.223 4.350 -0.003 0.000 0.268 83 T C 1.887 176.610 174.700 0.039 0.000 1.073 83 T CA 1.156 63.268 62.100 0.021 0.000 1.134 83 T CB -0.640 68.251 68.868 0.037 0.000 0.884 83 T HN 0.648 nan 8.240 nan 0.000 0.479 84 C N 1.131 120.478 119.300 0.079 0.000 2.440 84 C HA 0.135 4.594 4.460 -0.003 0.000 0.278 84 C C 2.432 177.462 174.990 0.067 0.000 1.295 84 C CA 0.235 59.311 59.018 0.097 0.000 1.738 84 C CB -1.397 26.436 27.740 0.156 0.000 1.987 84 C HN 0.506 nan 8.230 nan 0.000 0.492 85 L N 0.371 121.626 121.223 0.052 0.000 2.313 85 L HA 0.018 4.356 4.340 -0.003 0.000 0.214 85 L C 2.954 179.808 176.870 -0.026 0.000 1.119 85 L CA 0.649 55.496 54.840 0.011 0.000 0.809 85 L CB -0.995 41.071 42.059 0.012 0.000 0.933 85 L HN 0.381 nan 8.230 nan 0.000 0.449 86 R N 1.118 121.576 120.500 -0.069 0.000 2.083 86 R HA -0.201 4.137 4.340 -0.003 0.000 0.237 86 R C 1.493 177.619 176.300 -0.289 0.000 1.137 86 R CA 2.022 57.997 56.100 -0.208 0.000 0.951 86 R CB -0.239 29.908 30.300 -0.254 0.000 0.851 86 R HN 0.308 nan 8.270 nan 0.000 0.434 87 D N 0.441 120.770 120.400 -0.118 0.000 2.218 87 D HA -0.100 4.539 4.640 -0.003 0.000 0.204 87 D C 1.918 178.338 176.300 0.200 0.000 0.976 87 D CA 0.689 54.726 54.000 0.062 0.000 0.853 87 D CB -0.079 40.869 40.800 0.246 0.000 0.939 87 D HN 0.257 nan 8.370 nan 0.000 0.481 88 L N -0.026 121.280 121.223 0.138 0.000 2.156 88 L HA -0.110 4.229 4.340 -0.003 0.000 0.208 88 L C 1.874 178.828 176.870 0.140 0.000 1.095 88 L CA 0.914 55.857 54.840 0.172 0.000 0.770 88 L CB -0.124 41.982 42.059 0.078 0.000 0.914 88 L HN -0.062 nan 8.230 nan 0.000 0.439 89 D N -1.270 119.162 120.400 0.054 0.000 2.194 89 D HA -0.176 4.463 4.640 -0.003 0.000 0.204 89 D C 2.073 178.432 176.300 0.098 0.000 0.964 89 D CA 0.851 54.878 54.000 0.044 0.000 0.846 89 D CB 0.158 40.949 40.800 -0.016 0.000 0.962 89 D HN 0.087 nan 8.370 nan 0.000 0.490 90 Y N -0.190 120.063 120.300 -0.078 0.000 2.097 90 Y HA -0.199 4.350 4.550 -0.002 0.000 0.282 90 Y C 2.003 177.735 175.900 -0.279 0.000 1.152 90 Y CA 0.995 58.969 58.100 -0.210 0.000 1.136 90 Y CB -1.197 37.090 38.460 -0.287 0.000 0.975 90 Y HN 0.170 nan 8.280 nan 0.000 0.498 91 Y N -1.014 119.396 120.300 0.184 0.000 2.421 91 Y HA -0.151 4.398 4.550 -0.003 0.000 0.292 91 Y C 2.551 178.482 175.900 0.051 0.000 1.136 91 Y CA 0.510 58.674 58.100 0.106 0.000 1.255 91 Y CB -0.610 37.934 38.460 0.140 0.000 0.991 91 Y HN 0.090 nan 8.280 nan 0.000 0.552 92 L N -0.007 121.314 121.223 0.163 0.000 2.027 92 L HA -0.248 4.090 4.340 -0.003 0.000 0.206 92 L C 2.674 179.511 176.870 -0.054 0.000 1.074 92 L CA 1.592 56.496 54.840 0.106 0.000 0.745 92 L CB -0.320 41.806 42.059 0.112 0.000 0.898 92 L HN 0.204 nan 8.230 nan 0.000 0.433 93 R N -0.352 120.075 120.500 -0.121 0.000 2.081 93 R HA -0.205 4.133 4.340 -0.003 0.000 0.235 93 R C 2.172 178.098 176.300 -0.623 0.000 1.131 93 R CA 1.357 57.246 56.100 -0.352 0.000 0.960 93 R CB -0.123 29.989 30.300 -0.313 0.000 0.856 93 R HN 0.234 nan 8.270 nan 0.000 0.436 94 L N 0.168 121.158 121.223 -0.389 0.000 2.275 94 L HA -0.088 4.250 4.340 -0.003 0.000 0.215 94 L C 2.137 178.932 176.870 -0.125 0.000 1.119 94 L CA 1.016 55.705 54.840 -0.252 0.000 0.790 94 L CB -0.324 41.719 42.059 -0.026 0.000 0.919 94 L HN 0.041 nan 8.230 nan 0.000 0.443 95 V N -0.710 119.117 119.914 -0.145 0.000 2.548 95 V HA -0.205 3.914 4.120 -0.003 0.000 0.249 95 V C 2.546 178.511 176.094 -0.215 0.000 1.055 95 V CA 1.801 63.983 62.300 -0.198 0.000 1.065 95 V CB -0.822 30.731 31.823 -0.451 0.000 0.681 95 V HN 0.676 nan 8.190 nan 0.000 0.462 96 T N -2.680 111.760 114.554 -0.189 0.000 2.857 96 T HA -0.196 4.153 4.350 -0.003 0.000 0.266 96 T C 1.909 176.605 174.700 -0.007 0.000 1.048 96 T CA 1.172 63.203 62.100 -0.116 0.000 1.139 96 T CB -0.487 68.329 68.868 -0.088 0.000 0.874 96 T HN 0.333 nan 8.240 nan 0.000 0.455 97 Y N 2.506 122.753 120.300 -0.088 0.000 2.081 97 Y HA 0.029 4.577 4.550 -0.003 0.000 0.280 97 Y C 3.058 178.901 175.900 -0.095 0.000 1.163 97 Y CA 0.655 58.714 58.100 -0.069 0.000 1.135 97 Y CB -1.491 36.944 38.460 -0.043 0.000 0.970 97 Y HN 0.383 nan 8.280 nan 0.000 0.498 98 G N -0.117 108.715 108.800 0.054 0.000 2.446 98 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.217 98 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.217 98 G C 1.862 176.540 174.900 -0.370 0.000 1.168 98 G CA 1.239 46.303 45.100 -0.060 0.000 0.771 98 G HN 0.413 nan 8.290 nan 0.000 0.551 99 I N 1.111 121.331 120.570 -0.583 0.000 2.226 99 I HA -0.170 3.998 4.170 -0.003 0.000 0.245 99 I C 2.889 178.847 176.117 -0.265 0.000 1.100 99 I CA 1.276 62.150 61.300 -0.710 0.000 1.374 99 I CB -0.286 37.428 38.000 -0.476 0.000 1.057 99 I HN 0.189 nan 8.210 nan 0.000 0.413 100 V N -3.630 116.216 119.914 -0.112 0.000 2.970 100 V HA -0.085 4.034 4.120 -0.003 0.000 0.260 100 V C 2.065 178.230 176.094 0.119 0.000 1.100 100 V CA 1.693 63.985 62.300 -0.012 0.000 1.122 100 V CB -0.122 31.699 31.823 -0.003 0.000 0.721 100 V HN 0.257 nan 8.190 nan 0.000 0.483 101 S N 0.041 115.804 115.700 0.105 0.000 2.486 101 S HA 0.343 4.812 4.470 -0.003 0.000 0.220 101 S C 1.593 176.300 174.600 0.178 0.000 1.011 101 S CA 0.779 59.079 58.200 0.166 0.000 0.921 101 S CB -0.158 63.072 63.200 0.050 0.000 0.785 101 S HN 1.430 nan 8.310 nan 0.000 0.517 102 G N 1.776 110.705 108.800 0.215 0.000 2.221 102 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.265 102 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.265 102 G C -0.416 174.567 174.900 0.139 0.000 1.041 102 G CA 0.508 45.760 45.100 0.252 0.000 0.807 102 G HN 0.505 nan 8.290 nan 0.000 0.502 103 D N -1.860 118.643 120.400 0.173 0.000 2.878 103 D HA 0.375 5.013 4.640 -0.003 0.000 0.211 103 D C 1.092 177.449 176.300 0.095 0.000 1.271 103 D CA 0.191 54.234 54.000 0.072 0.000 0.845 103 D CB 1.419 42.200 40.800 -0.032 0.000 1.679 103 D HN 0.516 nan 8.370 nan 0.000 0.536 104 V N 0.793 120.683 119.914 -0.039 0.000 3.380 104 V HA 0.023 4.141 4.120 -0.003 0.000 0.268 104 V C 1.800 177.879 176.094 -0.025 0.000 1.168 104 V CA 1.212 63.437 62.300 -0.126 0.000 1.156 104 V CB -0.786 30.622 31.823 -0.692 0.000 0.785 104 V HN 0.555 nan 8.190 nan 0.000 0.487 105 T N 2.074 116.620 114.554 -0.014 0.000 2.720 105 T HA -0.078 4.270 4.350 -0.003 0.000 0.268 105 T C 0.250 174.976 174.700 0.044 0.000 1.037 105 T CA 2.337 64.446 62.100 0.015 0.000 1.144 105 T CB -1.235 67.626 68.868 -0.012 0.000 0.864 105 T HN 0.602 nan 8.240 nan 0.000 0.444 106 P HA 0.085 nan 4.420 nan 0.000 0.223 106 P C 1.407 178.783 177.300 0.127 0.000 1.151 106 P CA 0.848 63.994 63.100 0.077 0.000 0.787 106 P CB -0.215 31.529 31.700 0.074 0.000 0.788 107 I N 0.035 120.692 120.570 0.146 0.000 2.193 107 I HA -0.144 4.024 4.170 -0.003 0.000 0.240 107 I C 2.658 178.888 176.117 0.188 0.000 1.084 107 I CA 1.136 62.547 61.300 0.186 0.000 1.365 107 I CB -0.843 37.295 38.000 0.230 0.000 1.064 107 I HN -0.124 nan 8.210 nan 0.000 0.410 108 E N 1.258 121.568 120.200 0.184 0.000 2.033 108 E HA -0.289 4.059 4.350 -0.003 0.000 0.199 108 E C 2.097 178.760 176.600 0.104 0.000 1.011 108 E CA 1.769 58.267 56.400 0.163 0.000 0.815 108 E CB -0.323 29.466 29.700 0.148 0.000 0.755 108 E HN 0.544 nan 8.360 nan 0.000 0.451 109 E N 0.083 120.327 120.200 0.073 0.000 2.085 109 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 109 E C 2.166 178.782 176.600 0.028 0.000 0.994 109 E CA 0.963 57.388 56.400 0.041 0.000 0.801 109 E CB -0.040 29.676 29.700 0.026 0.000 0.743 109 E HN 0.271 nan 8.360 nan 0.000 0.453 110 I N -1.375 119.217 120.570 0.036 0.000 2.867 110 I HA 0.031 4.200 4.170 -0.003 0.000 0.265 110 I C 1.820 177.929 176.117 -0.013 0.000 1.162 110 I CA 0.776 62.074 61.300 -0.004 0.000 1.471 110 I CB 0.494 38.494 38.000 0.000 0.000 1.123 110 I HN 0.067 nan 8.210 nan 0.000 0.440 111 G N -0.401 108.440 108.800 0.067 0.000 4.213 111 G HA2 0.353 4.312 3.960 -0.003 0.000 0.274 111 G HA3 0.353 4.312 3.960 -0.003 0.000 0.274 111 G C 0.807 175.859 174.900 0.254 0.000 1.033 111 G CA -0.114 45.071 45.100 0.141 0.000 0.822 111 G HN 0.132 nan 8.290 nan 0.000 0.432 112 L N 0.127 121.448 121.223 0.163 0.000 2.948 112 L HA 0.293 4.632 4.340 -0.003 0.000 0.259 112 L C 0.185 177.098 176.870 0.072 0.000 1.136 112 L CA 0.204 55.121 54.840 0.129 0.000 0.959 112 L CB 1.246 43.386 42.059 0.135 0.000 1.370 112 L HN -0.104 nan 8.230 nan 0.000 0.552 113 V N 1.456 121.406 119.914 0.060 0.000 2.408 113 V HA 0.454 4.573 4.120 -0.003 0.000 0.267 113 V C 1.124 177.228 176.094 0.017 0.000 1.047 113 V CA 0.607 62.928 62.300 0.035 0.000 0.937 113 V CB 0.453 32.295 31.823 0.032 0.000 0.999 113 V HN 0.560 nan 8.190 nan 0.000 0.472 114 G N 3.871 112.677 108.800 0.011 0.000 2.132 114 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.234 114 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.234 114 G C 0.625 175.512 174.900 -0.022 0.000 0.989 114 G CA 0.331 45.428 45.100 -0.005 0.000 0.676 114 G HN 0.767 nan 8.290 nan 0.000 0.522 115 V N -0.364 119.548 119.914 -0.003 0.000 2.548 115 V HA 0.038 4.157 4.120 -0.003 0.000 0.249 115 V C 2.786 178.883 176.094 0.007 0.000 1.055 115 V CA 2.830 65.113 62.300 -0.028 0.000 1.065 115 V CB -0.169 31.694 31.823 0.068 0.000 0.681 115 V HN 0.421 nan 8.190 nan 0.000 0.462 116 R N 0.092 120.622 120.500 0.049 0.000 2.073 116 R HA -0.053 4.285 4.340 -0.003 0.000 0.229 116 R C 2.127 178.463 176.300 0.060 0.000 1.120 116 R CA 1.383 57.530 56.100 0.079 0.000 0.967 116 R CB -0.435 29.897 30.300 0.053 0.000 0.862 116 R HN 0.481 nan 8.270 nan 0.000 0.436 117 E N 0.079 120.293 120.200 0.023 0.000 2.051 117 E HA -0.187 4.162 4.350 -0.003 0.000 0.192 117 E C 1.823 178.429 176.600 0.010 0.000 0.991 117 E CA 1.449 57.858 56.400 0.016 0.000 0.799 117 E CB -0.258 29.444 29.700 0.002 0.000 0.748 117 E HN 0.265 nan 8.360 nan 0.000 0.449 118 M N -0.817 118.760 119.600 -0.037 0.000 2.086 118 M HA -0.201 4.277 4.480 -0.003 0.000 0.261 118 M C 1.487 177.779 176.300 -0.013 0.000 1.067 118 M CA 1.593 56.843 55.300 -0.082 0.000 1.116 118 M CB -0.093 32.373 32.600 -0.223 0.000 1.348 118 M HN 0.129 nan 8.290 nan 0.000 0.407 119 Y N 0.823 121.153 120.300 0.050 0.000 2.263 119 Y HA -0.084 4.464 4.550 -0.002 0.000 0.292 119 Y C 2.402 178.320 175.900 0.031 0.000 1.130 119 Y CA 0.989 59.117 58.100 0.047 0.000 1.179 119 Y CB -0.580 37.911 38.460 0.051 0.000 0.998 119 Y HN 0.170 nan 8.280 nan 0.000 0.532 120 K N -0.238 120.263 120.400 0.169 0.000 2.147 120 K HA -0.130 4.188 4.320 -0.003 0.000 0.205 120 K C 2.381 179.026 176.600 0.075 0.000 1.049 120 K CA 1.130 57.476 56.287 0.097 0.000 0.936 120 K CB -0.593 31.947 32.500 0.066 0.000 0.722 120 K HN 0.276 nan 8.250 nan 0.000 0.446 121 S N 1.345 117.087 115.700 0.070 0.000 2.344 121 S HA -0.100 4.369 4.470 -0.003 0.000 0.217 121 S C 2.008 176.645 174.600 0.062 0.000 1.033 121 S CA 0.955 59.185 58.200 0.050 0.000 1.017 121 S CB -0.269 62.952 63.200 0.034 0.000 0.941 121 S HN 0.245 nan 8.310 nan 0.000 0.430 122 L N 1.091 122.371 121.223 0.095 0.000 2.450 122 L HA 0.148 4.486 4.340 -0.003 0.000 0.224 122 L C 1.924 178.841 176.870 0.077 0.000 1.149 122 L CA 0.666 55.564 54.840 0.098 0.000 0.816 122 L CB -0.733 41.422 42.059 0.159 0.000 0.932 122 L HN 0.713 nan 8.230 nan 0.000 0.449 123 G N -0.704 108.144 108.800 0.080 0.000 2.141 123 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.242 123 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.242 123 G C 0.295 175.217 174.900 0.037 0.000 0.982 123 G CA 0.169 45.296 45.100 0.046 0.000 0.662 123 G HN 0.261 nan 8.290 nan 0.000 0.527 124 T N 3.539 118.129 114.554 0.060 0.000 2.832 124 T HA 0.505 4.853 4.350 -0.003 0.000 0.296 124 T C -1.815 172.844 174.700 -0.067 0.000 0.968 124 T CA -0.392 61.688 62.100 -0.033 0.000 1.107 124 T CB 1.906 70.717 68.868 -0.095 0.000 0.916 124 T HN 0.250 nan 8.240 nan 0.000 0.517 125 P HA 0.283 nan 4.420 nan 0.000 0.282 125 P C 0.588 177.811 177.300 -0.130 0.000 1.262 125 P CA -0.348 62.711 63.100 -0.069 0.000 0.773 125 P CB 0.949 32.624 31.700 -0.041 0.000 0.879 126 I N 2.921 123.444 120.570 -0.078 0.000 2.761 126 I HA -0.199 3.969 4.170 -0.003 0.000 0.261 126 I C 2.084 178.158 176.117 -0.071 0.000 1.198 126 I CA 1.042 62.292 61.300 -0.082 0.000 1.482 126 I CB 0.108 38.131 38.000 0.038 0.000 1.100 126 I HN 0.327 nan 8.210 nan 0.000 0.445 127 S N 0.894 116.564 115.700 -0.049 0.000 2.419 127 S HA -0.123 4.346 4.470 -0.003 0.000 0.233 127 S C 2.054 176.625 174.600 -0.048 0.000 1.016 127 S CA 0.898 59.074 58.200 -0.041 0.000 0.974 127 S CB -0.487 62.697 63.200 -0.027 0.000 0.786 127 S HN 0.460 nan 8.310 nan 0.000 0.492 128 A N 1.023 123.806 122.820 -0.062 0.000 2.021 128 A HA 0.305 4.623 4.320 -0.003 0.000 0.216 128 A C 2.264 179.800 177.584 -0.080 0.000 1.163 128 A CA 0.912 52.915 52.037 -0.057 0.000 0.676 128 A CB -0.555 18.415 19.000 -0.050 0.000 0.818 128 A HN 0.418 nan 8.150 nan 0.000 0.453 129 V N -0.228 119.608 119.914 -0.130 0.000 2.407 129 V HA -0.122 3.996 4.120 -0.003 0.000 0.245 129 V C 3.003 179.038 176.094 -0.097 0.000 1.041 129 V CA 1.543 63.764 62.300 -0.130 0.000 1.040 129 V CB -1.072 30.621 31.823 -0.218 0.000 0.671 129 V HN 0.549 nan 8.190 nan 0.000 0.455 130 A N 0.165 122.932 122.820 -0.088 0.000 1.908 130 A HA -0.281 4.037 4.320 -0.003 0.000 0.218 130 A C 2.174 179.730 177.584 -0.047 0.000 1.181 130 A CA 2.233 54.227 52.037 -0.070 0.000 0.627 130 A CB -0.518 18.448 19.000 -0.056 0.000 0.818 130 A HN 0.522 nan 8.150 nan 0.000 0.445 131 E N -0.115 120.058 120.200 -0.044 0.000 2.110 131 E HA -0.041 4.308 4.350 -0.003 0.000 0.193 131 E C 1.992 178.566 176.600 -0.043 0.000 0.988 131 E CA 1.321 57.699 56.400 -0.037 0.000 0.804 131 E CB -0.732 28.950 29.700 -0.031 0.000 0.745 131 E HN 0.448 nan 8.360 nan 0.000 0.458 132 G N -0.208 108.564 108.800 -0.046 0.000 2.421 132 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.216 132 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.216 132 G C 1.667 176.551 174.900 -0.026 0.000 1.171 132 G CA 1.040 46.111 45.100 -0.048 0.000 0.775 132 G HN 0.267 nan 8.290 nan 0.000 0.543 133 V N 0.475 120.389 119.914 0.001 0.000 2.667 133 V HA -0.048 4.070 4.120 -0.003 0.000 0.252 133 V C 2.582 178.690 176.094 0.023 0.000 1.065 133 V CA 1.875 64.214 62.300 0.064 0.000 1.083 133 V CB -0.213 31.649 31.823 0.066 0.000 0.692 133 V HN 0.373 nan 8.190 nan 0.000 0.468 134 K N -0.798 119.592 120.400 -0.015 0.000 2.217 134 K HA -0.136 4.182 4.320 -0.003 0.000 0.202 134 K C 2.114 178.658 176.600 -0.094 0.000 1.051 134 K CA 1.517 57.779 56.287 -0.042 0.000 0.952 134 K CB -0.178 32.306 32.500 -0.028 0.000 0.736 134 K HN 0.508 nan 8.250 nan 0.000 0.453 135 C N 0.420 119.665 119.300 -0.092 0.000 2.475 135 C HA 0.071 4.529 4.460 -0.003 0.000 0.279 135 C C 2.476 177.374 174.990 -0.153 0.000 1.322 135 C CA 0.243 59.194 59.018 -0.111 0.000 1.734 135 C CB -0.474 27.206 27.740 -0.100 0.000 2.005 135 C HN 0.519 nan 8.230 nan 0.000 0.495 136 M N 0.828 120.333 119.600 -0.158 0.000 2.213 136 M HA -0.178 4.300 4.480 -0.003 0.000 0.263 136 M C 2.304 178.302 176.300 -0.505 0.000 1.062 136 M CA 1.450 56.625 55.300 -0.208 0.000 1.105 136 M CB -0.679 31.884 32.600 -0.062 0.000 1.385 136 M HN 0.424 nan 8.290 nan 0.000 0.417 137 K N 0.566 120.551 120.400 -0.692 0.000 2.020 137 K HA -0.161 4.157 4.320 -0.003 0.000 0.212 137 K C 1.984 178.309 176.600 -0.459 0.000 1.050 137 K CA 2.043 57.780 56.287 -0.917 0.000 0.929 137 K CB 0.011 32.236 32.500 -0.460 0.000 0.714 137 K HN 0.195 nan 8.250 nan 0.000 0.443 138 S N 0.569 116.110 115.700 -0.266 0.000 2.356 138 S HA -0.120 4.348 4.470 -0.003 0.000 0.223 138 S C 1.917 176.433 174.600 -0.140 0.000 1.032 138 S CA 1.481 59.586 58.200 -0.157 0.000 1.005 138 S CB -0.225 62.906 63.200 -0.114 0.000 0.867 138 S HN 0.174 nan 8.310 nan 0.000 0.449 139 V N 1.502 121.325 119.914 -0.151 0.000 3.026 139 V HA -0.100 4.018 4.120 -0.003 0.000 0.265 139 V C 2.186 178.219 176.094 -0.102 0.000 1.121 139 V CA 1.455 63.689 62.300 -0.109 0.000 1.142 139 V CB -1.153 30.610 31.823 -0.100 0.000 0.730 139 V HN 0.540 nan 8.190 nan 0.000 0.503 140 A N -1.023 121.703 122.820 -0.156 0.000 1.973 140 A HA 0.027 4.345 4.320 -0.003 0.000 0.210 140 A C 2.263 179.817 177.584 -0.051 0.000 1.200 140 A CA 0.971 52.955 52.037 -0.089 0.000 0.707 140 A CB -0.223 18.713 19.000 -0.107 0.000 0.862 140 A HN 0.422 nan 8.150 nan 0.000 0.461 141 S N 0.970 116.620 115.700 -0.084 0.000 2.595 141 S HA -0.086 4.382 4.470 -0.003 0.000 0.235 141 S C 2.030 176.610 174.600 -0.033 0.000 0.974 141 S CA 1.264 59.439 58.200 -0.042 0.000 0.942 141 S CB -0.262 62.908 63.200 -0.050 0.000 0.766 141 S HN 0.833 nan 8.310 nan 0.000 0.536 142 S N 1.007 116.683 115.700 -0.039 0.000 2.404 142 S HA 0.138 4.607 4.470 -0.003 0.000 0.223 142 S C 1.319 175.908 174.600 -0.018 0.000 1.040 142 S CA 0.173 58.356 58.200 -0.028 0.000 0.957 142 S CB -0.367 62.812 63.200 -0.034 0.000 0.826 142 S HN 0.296 nan 8.310 nan 0.000 0.491 143 L N 1.193 122.407 121.223 -0.016 0.000 2.622 143 L HA 0.456 4.794 4.340 -0.003 0.000 0.233 143 L C -0.280 176.590 176.870 0.000 0.000 1.156 143 L CA 0.565 55.401 54.840 -0.006 0.000 0.866 143 L CB -1.221 40.837 42.059 -0.002 0.000 0.980 143 L HN 0.324 nan 8.230 nan 0.000 0.448 144 L N -2.014 119.208 121.223 -0.000 0.000 2.431 144 L HA 0.456 4.794 4.340 -0.003 0.000 0.266 144 L C -0.026 176.843 176.870 -0.003 0.000 0.978 144 L CA -0.165 54.677 54.840 0.004 0.000 0.822 144 L CB 2.023 44.091 42.059 0.016 0.000 1.310 144 L HN -0.201 nan 8.230 nan 0.000 0.409 145 S N 1.232 116.929 115.700 -0.004 0.000 2.617 145 S HA 0.629 5.097 4.470 -0.003 0.000 0.283 145 S C 1.193 175.788 174.600 -0.009 0.000 1.189 145 S CA 0.258 58.454 58.200 -0.006 0.000 1.036 145 S CB 1.187 64.384 63.200 -0.005 0.000 1.014 145 S HN 1.100 nan 8.310 nan 0.000 0.522 146 G N 3.346 112.141 108.800 -0.008 0.000 3.191 146 G HA2 -0.421 3.537 3.960 -0.003 0.000 0.357 146 G HA3 -0.421 3.537 3.960 -0.003 0.000 0.357 146 G C 0.981 175.871 174.900 -0.016 0.000 1.651 146 G CA 1.769 46.864 45.100 -0.008 0.000 1.737 146 G HN 0.743 nan 8.290 nan 0.000 0.865 147 E N 0.067 120.256 120.200 -0.019 0.000 2.251 147 E HA 0.131 4.480 4.350 -0.003 0.000 0.194 147 E C 2.012 178.580 176.600 -0.052 0.000 0.964 147 E CA 1.049 57.430 56.400 -0.032 0.000 0.868 147 E CB -0.086 29.606 29.700 -0.013 0.000 0.828 147 E HN 0.445 nan 8.360 nan 0.000 0.481 148 D N -0.330 120.050 120.400 -0.033 0.000 2.218 148 D HA -0.132 4.506 4.640 -0.003 0.000 0.204 148 D C 1.805 178.086 176.300 -0.032 0.000 0.976 148 D CA 1.509 55.491 54.000 -0.030 0.000 0.853 148 D CB -0.181 40.611 40.800 -0.012 0.000 0.939 148 D HN 0.271 nan 8.370 nan 0.000 0.481 149 S N -0.243 115.437 115.700 -0.032 0.000 2.425 149 S HA 0.249 4.718 4.470 -0.003 0.000 0.225 149 S C 1.284 175.850 174.600 -0.056 0.000 1.024 149 S CA 0.195 58.383 58.200 -0.019 0.000 0.951 149 S CB -0.032 63.161 63.200 -0.012 0.000 0.796 149 S HN 0.233 nan 8.310 nan 0.000 0.498 162 A N 1.219 124.062 122.820 0.039 0.000 1.940 162 A HA 0.049 4.368 4.320 -0.003 0.000 0.219 162 A C 2.256 180.043 177.584 0.337 0.000 1.176 162 A CA 2.284 54.430 52.037 0.181 0.000 0.631 162 A CB -1.400 17.726 19.000 0.209 0.000 0.814 162 A HN 0.435 nan 8.150 nan 0.000 0.446 163 G N -1.468 107.483 108.800 0.253 0.000 2.432 163 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.219 163 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.219 163 G C 1.440 176.532 174.900 0.321 0.000 1.135 163 G CA 0.847 46.130 45.100 0.305 0.000 0.767 163 G HN 0.554 nan 8.290 nan 0.000 0.550 164 F N -0.689 119.352 119.950 0.151 0.000 2.171 164 F HA -0.080 4.446 4.527 -0.002 0.000 0.300 164 F C 2.430 178.162 175.800 -0.113 0.000 1.090 164 F CA 0.610 58.589 58.000 -0.034 0.000 1.293 164 F CB -0.165 38.698 39.000 -0.228 0.000 1.013 164 F HN 0.118 nan 8.300 nan 0.000 0.486 165 Y N -1.700 118.742 120.300 0.236 0.000 2.337 165 Y HA -0.110 4.438 4.550 -0.003 0.000 0.293 165 Y C 1.989 177.928 175.900 0.066 0.000 1.123 165 Y CA 0.767 58.923 58.100 0.094 0.000 1.201 165 Y CB -0.650 37.784 38.460 -0.043 0.000 1.011 165 Y HN -0.072 nan 8.280 nan 0.000 0.545 166 F N 0.378 120.483 119.950 0.258 0.000 2.163 166 F HA -0.172 4.354 4.527 -0.002 0.000 0.297 166 F C 1.957 177.838 175.800 0.134 0.000 1.094 166 F CA 1.323 59.426 58.000 0.172 0.000 1.290 166 F CB -0.440 38.630 39.000 0.118 0.000 1.017 166 F HN 0.008 nan 8.300 nan 0.000 0.483 167 D N -1.287 119.303 120.400 0.316 0.000 2.178 167 D HA -0.219 4.419 4.640 -0.003 0.000 0.201 167 D C 1.951 178.340 176.300 0.148 0.000 0.980 167 D CA 1.006 55.123 54.000 0.195 0.000 0.842 167 D CB -0.529 40.377 40.800 0.177 0.000 0.948 167 D HN 0.319 nan 8.370 nan 0.000 0.472 168 Y N 1.254 121.588 120.300 0.056 0.000 2.200 168 Y HA -0.197 4.351 4.550 -0.004 0.000 0.290 168 Y C 2.175 178.094 175.900 0.031 0.000 1.137 168 Y CA 1.093 59.203 58.100 0.016 0.000 1.163 168 Y CB -0.181 38.267 38.460 -0.019 0.000 0.988 168 Y HN -0.210 nan 8.280 nan 0.000 0.518 169 V N -1.025 118.987 119.914 0.163 0.000 2.343 169 V HA -0.301 3.817 4.120 -0.003 0.000 0.247 169 V C 2.325 178.387 176.094 -0.054 0.000 1.051 169 V CA 1.711 64.051 62.300 0.068 0.000 1.036 169 V CB -0.998 30.907 31.823 0.136 0.000 0.654 169 V HN 0.324 nan 8.190 nan 0.000 0.451 170 V N 1.078 120.989 119.914 -0.004 0.000 2.295 170 V HA -0.189 3.930 4.120 -0.003 0.000 0.246 170 V C 2.600 178.651 176.094 -0.073 0.000 1.049 170 V CA 2.317 64.599 62.300 -0.030 0.000 1.024 170 V CB -1.279 30.558 31.823 0.023 0.000 0.648 170 V HN 0.623 nan 8.190 nan 0.000 0.447 171 G N -0.946 107.796 108.800 -0.097 0.000 2.484 171 G HA2 -0.040 3.919 3.960 -0.003 0.000 0.218 171 G HA3 -0.040 3.919 3.960 -0.003 0.000 0.218 171 G C 1.485 176.273 174.900 -0.186 0.000 1.130 171 G CA 0.740 45.763 45.100 -0.129 0.000 0.784 171 G HN 0.613 nan 8.290 nan 0.000 0.543 172 A N 0.022 122.688 122.820 -0.257 0.000 2.238 172 A HA 0.414 4.733 4.320 -0.003 0.000 0.208 172 A C 1.941 179.457 177.584 -0.113 0.000 1.177 172 A CA 0.285 52.185 52.037 -0.228 0.000 0.804 172 A CB -0.158 18.652 19.000 -0.316 0.000 0.823 172 A HN 0.366 nan 8.150 nan 0.000 0.482 173 M N -0.318 119.224 119.600 -0.096 0.000 2.475 173 M HA 0.143 4.621 4.480 -0.003 0.000 0.261 173 M C -0.334 175.944 176.300 -0.037 0.000 1.177 173 M CA 0.141 55.409 55.300 -0.054 0.000 0.979 173 M CB 0.269 32.823 32.600 -0.077 0.000 1.482 173 M HN 0.599 nan 8.290 nan 0.000 0.484 174 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 174 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 174 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 174 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 174 Q HN 0.000 nan 8.270 nan 0.000 0.481