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 3g46_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSVYDAAAQL TADVKKDLRD SWKVIGSDKK GNGVALMTTL FADNQETIGY DATA SEQUENCE FKRLGDVSQG MANDKLRGHS ITLMYALQNF IDQLDNPDDL VCVVEKFAVN DATA SEQUENCE HITRKISAAE FGKINGPIKK VLASKNFGDK YANAWAKLVA VVQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 S N -0.192 115.519 115.700 0.018 0.000 2.740 2 S HA 0.180 4.650 4.470 0.000 0.000 0.244 2 S C 0.956 175.563 174.600 0.012 0.000 1.101 2 S CA -0.267 57.949 58.200 0.026 0.000 1.123 2 S CB 0.398 63.604 63.200 0.010 0.000 1.012 2 S HN 0.290 nan 8.310 nan 0.000 0.491 3 V N 0.244 120.161 119.914 0.006 0.000 2.379 3 V HA -0.147 3.973 4.120 0.000 0.000 0.245 3 V C 1.631 177.638 176.094 -0.145 0.000 1.044 3 V CA 1.713 63.950 62.300 -0.105 0.000 1.036 3 V CB -0.720 30.990 31.823 -0.188 0.000 0.664 3 V HN 0.632 nan 8.190 nan 0.000 0.453 4 Y N 0.522 120.793 120.300 -0.048 0.000 2.293 4 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 4 Y C 2.456 178.329 175.900 -0.045 0.000 1.137 4 Y CA 1.470 59.542 58.100 -0.046 0.000 1.202 4 Y CB -0.292 38.145 38.460 -0.037 0.000 0.990 4 Y HN 0.277 nan 8.280 nan 0.000 0.537 5 D N -0.297 120.161 120.400 0.097 0.000 2.178 5 D HA -0.150 4.491 4.640 0.000 0.000 0.201 5 D C 2.214 178.509 176.300 -0.007 0.000 0.980 5 D CA 1.245 55.267 54.000 0.036 0.000 0.842 5 D CB -0.389 40.428 40.800 0.027 0.000 0.948 5 D HN 0.336 nan 8.370 nan 0.000 0.472 6 A N 0.969 123.768 122.820 -0.035 0.000 1.873 6 A HA -0.028 4.293 4.320 0.000 0.000 0.215 6 A C 2.308 179.840 177.584 -0.087 0.000 1.186 6 A CA 2.088 54.086 52.037 -0.066 0.000 0.616 6 A CB -0.781 18.165 19.000 -0.090 0.000 0.823 6 A HN 0.222 nan 8.150 nan 0.000 0.442 7 A N -0.183 122.570 122.820 -0.111 0.000 1.972 7 A HA 0.162 4.482 4.320 0.000 0.000 0.219 7 A C 2.361 179.902 177.584 -0.072 0.000 1.169 7 A CA 1.897 53.861 52.037 -0.122 0.000 0.635 7 A CB -0.853 18.051 19.000 -0.159 0.000 0.810 7 A HN 1.109 nan 8.150 nan 0.000 0.446 8 A N -1.111 121.688 122.820 -0.035 0.000 2.172 8 A HA -0.091 4.230 4.320 0.000 0.000 0.216 8 A C 1.898 179.462 177.584 -0.034 0.000 1.154 8 A CA 1.144 53.169 52.037 -0.020 0.000 0.701 8 A CB -0.308 18.693 19.000 0.002 0.000 0.789 8 A HN 0.537 nan 8.150 nan 0.000 0.465 9 Q N -0.374 119.398 119.800 -0.046 0.000 2.435 9 Q HA 0.067 4.408 4.340 0.000 0.000 0.207 9 Q C 0.171 176.133 176.000 -0.064 0.000 0.956 9 Q CA 0.429 56.203 55.803 -0.049 0.000 0.917 9 Q CB -0.195 28.514 28.738 -0.049 0.000 0.997 9 Q HN 0.653 nan 8.270 nan 0.000 0.497 10 L N 3.059 124.236 121.223 -0.077 0.000 2.384 10 L HA 0.093 4.434 4.340 0.000 0.000 0.258 10 L C 0.802 177.630 176.870 -0.071 0.000 1.266 10 L CA -0.415 54.369 54.840 -0.092 0.000 1.162 10 L CB -0.689 41.298 42.059 -0.119 0.000 1.375 10 L HN 0.021 nan 8.230 nan 0.000 0.420 11 T N -2.133 112.385 114.554 -0.060 0.000 2.748 11 T HA 0.229 4.579 4.350 0.000 0.000 0.304 11 T C 1.530 176.202 174.700 -0.046 0.000 1.041 11 T CA -0.019 62.053 62.100 -0.045 0.000 1.033 11 T CB 1.534 70.379 68.868 -0.039 0.000 0.995 11 T HN 0.417 nan 8.240 nan 0.000 0.536 12 A N 0.920 123.721 122.820 -0.033 0.000 1.917 12 A HA -0.142 4.178 4.320 0.000 0.000 0.219 12 A C 2.063 179.630 177.584 -0.029 0.000 1.182 12 A CA 2.000 54.022 52.037 -0.027 0.000 0.633 12 A CB -1.107 17.884 19.000 -0.016 0.000 0.819 12 A HN 0.907 nan 8.150 nan 0.000 0.448 13 D N -0.527 119.854 120.400 -0.031 0.000 2.117 13 D HA -0.076 4.564 4.640 0.000 0.000 0.198 13 D C 2.080 178.350 176.300 -0.051 0.000 0.982 13 D CA 1.348 55.327 54.000 -0.034 0.000 0.828 13 D CB -0.416 40.362 40.800 -0.036 0.000 0.967 13 D HN 0.226 nan 8.370 nan 0.000 0.464 14 V N 1.131 121.005 119.914 -0.067 0.000 2.307 14 V HA -0.226 3.894 4.120 0.000 0.000 0.245 14 V C 2.299 178.326 176.094 -0.112 0.000 1.045 14 V CA 1.510 63.752 62.300 -0.096 0.000 1.024 14 V CB -0.346 31.416 31.823 -0.103 0.000 0.651 14 V HN 0.178 nan 8.190 nan 0.000 0.449 15 K N 0.198 120.540 120.400 -0.096 0.000 2.063 15 K HA -0.262 4.059 4.320 0.000 0.000 0.208 15 K C 2.242 178.808 176.600 -0.056 0.000 1.048 15 K CA 1.736 57.964 56.287 -0.099 0.000 0.928 15 K CB -0.226 32.231 32.500 -0.071 0.000 0.713 15 K HN 0.254 nan 8.250 nan 0.000 0.442 16 K N 1.527 121.915 120.400 -0.020 0.000 2.057 16 K HA -0.155 4.165 4.320 0.000 0.000 0.207 16 K C 1.477 178.124 176.600 0.079 0.000 1.049 16 K CA 1.814 58.118 56.287 0.029 0.000 0.931 16 K CB -0.099 32.422 32.500 0.034 0.000 0.714 16 K HN 0.024 nan 8.250 nan 0.000 0.440 17 D N 0.260 120.694 120.400 0.056 0.000 2.144 17 D HA -0.127 4.513 4.640 0.000 0.000 0.199 17 D C 1.885 178.311 176.300 0.209 0.000 0.984 17 D CA 1.018 55.120 54.000 0.169 0.000 0.834 17 D CB -0.090 40.684 40.800 -0.044 0.000 0.955 17 D HN 0.210 nan 8.370 nan 0.000 0.465 18 L N 0.349 121.545 121.223 -0.046 0.000 2.017 18 L HA -0.144 4.196 4.340 0.000 0.000 0.208 18 L C 2.634 179.529 176.870 0.042 0.000 1.073 18 L CA 1.213 55.913 54.840 -0.234 0.000 0.745 18 L CB -0.267 41.470 42.059 -0.537 0.000 0.894 18 L HN -0.051 nan 8.230 nan 0.000 0.432 19 R N -0.217 120.316 120.500 0.055 0.000 2.075 19 R HA -0.145 4.195 4.340 0.000 0.000 0.232 19 R C 1.929 178.340 176.300 0.184 0.000 1.126 19 R CA 1.469 57.652 56.100 0.138 0.000 0.963 19 R CB -0.351 30.001 30.300 0.087 0.000 0.858 19 R HN 0.377 nan 8.270 nan 0.000 0.435 20 D N 0.032 120.539 120.400 0.178 0.000 2.117 20 D HA -0.111 4.530 4.640 0.000 0.000 0.198 20 D C 2.059 178.392 176.300 0.055 0.000 0.982 20 D CA 1.804 55.909 54.000 0.175 0.000 0.828 20 D CB -0.166 40.798 40.800 0.274 0.000 0.967 20 D HN 0.203 nan 8.370 nan 0.000 0.464 21 S N -0.425 115.264 115.700 -0.019 0.000 2.387 21 S HA -0.134 4.337 4.470 0.000 0.000 0.226 21 S C 2.055 176.529 174.600 -0.209 0.000 1.026 21 S CA 0.248 58.100 58.200 -0.580 0.000 0.972 21 S CB -0.954 62.015 63.200 -0.385 0.000 0.814 21 S HN 0.490 nan 8.310 nan 0.000 0.477 22 W N 2.857 124.167 121.300 0.017 0.000 2.374 22 W HA -0.092 4.568 4.660 0.000 0.000 0.288 22 W C 2.116 178.608 176.519 -0.045 0.000 1.218 22 W CA 1.555 58.938 57.345 0.062 0.000 1.245 22 W CB -0.177 29.401 29.460 0.196 0.000 1.126 22 W HN 0.403 nan 8.180 nan 0.000 0.545 23 K N 0.270 120.651 120.400 -0.032 0.000 2.113 23 K HA -0.219 4.101 4.320 0.000 0.000 0.208 23 K C 1.689 178.150 176.600 -0.232 0.000 1.047 23 K CA 2.063 58.279 56.287 -0.118 0.000 0.928 23 K CB -0.305 32.193 32.500 -0.003 0.000 0.716 23 K HN 0.041 nan 8.250 nan 0.000 0.446 24 V N 0.895 120.659 119.914 -0.249 0.000 2.331 24 V HA -0.167 3.954 4.120 0.000 0.000 0.242 24 V C 2.230 178.098 176.094 -0.376 0.000 1.034 24 V CA 1.028 63.189 62.300 -0.232 0.000 1.027 24 V CB -0.268 31.505 31.823 -0.084 0.000 0.667 24 V HN 0.273 nan 8.190 nan 0.000 0.457 25 I N 1.553 121.820 120.570 -0.505 0.000 2.226 25 I HA -0.124 4.046 4.170 0.000 0.000 0.245 25 I C 2.483 178.083 176.117 -0.861 0.000 1.100 25 I CA 2.062 63.022 61.300 -0.567 0.000 1.374 25 I CB -1.847 35.858 38.000 -0.492 0.000 1.057 25 I HN 0.414 nan 8.210 nan 0.000 0.413 26 G N 0.318 108.238 108.800 -1.466 0.000 2.848 26 G HA2 -0.111 3.850 3.960 0.000 0.000 0.208 26 G HA3 -0.111 3.850 3.960 0.000 0.000 0.208 26 G C 1.577 176.032 174.900 -0.742 0.000 1.152 26 G CA 0.803 44.928 45.100 -1.623 0.000 0.789 26 G HN 0.533 nan 8.290 nan 0.000 0.531 27 S N -0.916 114.467 115.700 -0.527 0.000 2.562 27 S HA 0.044 4.514 4.470 0.000 0.000 0.221 27 S C 0.588 175.046 174.600 -0.235 0.000 0.975 27 S CA 0.558 58.579 58.200 -0.299 0.000 0.918 27 S CB 0.318 63.388 63.200 -0.216 0.000 0.772 27 S HN 0.142 nan 8.310 nan 0.000 0.531 28 D N 0.565 120.799 120.400 -0.277 0.000 2.468 28 D HA 0.343 4.983 4.640 0.000 0.000 0.272 28 D C 0.547 176.719 176.300 -0.213 0.000 1.221 28 D CA -0.390 53.493 54.000 -0.195 0.000 0.860 28 D CB 0.620 41.328 40.800 -0.154 0.000 1.190 28 D HN 0.073 nan 8.370 nan 0.000 0.509 29 K N 0.833 121.107 120.400 -0.209 0.000 2.057 29 K HA -0.123 4.197 4.320 0.000 0.000 0.206 29 K C 1.780 178.313 176.600 -0.112 0.000 1.050 29 K CA 0.798 56.965 56.287 -0.199 0.000 0.935 29 K CB 0.365 32.729 32.500 -0.227 0.000 0.715 29 K HN 0.175 nan 8.250 nan 0.000 0.439 30 K N 0.650 121.010 120.400 -0.067 0.000 2.002 30 K HA -0.144 4.176 4.320 0.000 0.000 0.209 30 K C 2.190 178.758 176.600 -0.053 0.000 1.048 30 K CA 1.785 58.051 56.287 -0.035 0.000 0.930 30 K CB -0.355 32.137 32.500 -0.013 0.000 0.714 30 K HN 0.198 nan 8.250 nan 0.000 0.438 31 G N 0.733 109.491 108.800 -0.070 0.000 2.421 31 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 31 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 31 G C 1.320 176.164 174.900 -0.093 0.000 1.171 31 G CA 0.810 45.866 45.100 -0.073 0.000 0.775 31 G HN 0.308 nan 8.290 nan 0.000 0.543 32 N N 1.010 119.635 118.700 -0.126 0.000 2.300 32 N HA -0.033 4.708 4.740 0.000 0.000 0.179 32 N C 2.316 177.743 175.510 -0.138 0.000 1.016 32 N CA 1.061 54.023 53.050 -0.148 0.000 0.876 32 N CB -0.539 37.826 38.487 -0.203 0.000 0.979 32 N HN 0.309 nan 8.380 nan 0.000 0.432 33 G N 0.811 109.539 108.800 -0.119 0.000 2.404 33 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 33 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 33 G C 1.664 176.506 174.900 -0.097 0.000 1.174 33 G CA 0.607 45.645 45.100 -0.103 0.000 0.780 33 G HN 0.168 nan 8.290 nan 0.000 0.537 34 V N 1.581 121.452 119.914 -0.071 0.000 2.427 34 V HA -0.107 4.013 4.120 0.000 0.000 0.248 34 V C 3.316 179.351 176.094 -0.099 0.000 1.051 34 V CA 1.896 64.160 62.300 -0.059 0.000 1.048 34 V CB -0.766 31.042 31.823 -0.025 0.000 0.666 34 V HN 0.469 nan 8.190 nan 0.000 0.456 35 A N -0.155 122.604 122.820 -0.102 0.000 1.933 35 A HA -0.212 4.108 4.320 0.000 0.000 0.218 35 A C 2.170 179.662 177.584 -0.154 0.000 1.175 35 A CA 2.096 54.066 52.037 -0.112 0.000 0.628 35 A CB -0.560 18.379 19.000 -0.101 0.000 0.814 35 A HN 0.455 nan 8.150 nan 0.000 0.444 36 L N -1.058 120.061 121.223 -0.172 0.000 2.017 36 L HA -0.158 4.182 4.340 0.000 0.000 0.208 36 L C 2.411 179.101 176.870 -0.300 0.000 1.073 36 L CA 1.992 56.707 54.840 -0.208 0.000 0.745 36 L CB -0.406 41.536 42.059 -0.195 0.000 0.894 36 L HN 0.291 nan 8.230 nan 0.000 0.432 37 M N -0.811 118.578 119.600 -0.352 0.000 2.099 37 M HA -0.119 4.362 4.480 0.000 0.000 0.262 37 M C 2.359 178.135 176.300 -0.874 0.000 1.067 37 M CA 2.084 56.965 55.300 -0.697 0.000 1.124 37 M CB -1.731 30.546 32.600 -0.538 0.000 1.353 37 M HN 0.558 nan 8.290 nan 0.000 0.410 38 T N -2.668 111.652 114.554 -0.391 0.000 2.833 38 T HA -0.099 4.252 4.350 0.000 0.000 0.269 38 T C 1.756 176.355 174.700 -0.169 0.000 1.054 38 T CA 1.921 63.916 62.100 -0.176 0.000 1.135 38 T CB -0.853 67.988 68.868 -0.046 0.000 0.869 38 T HN 0.277 nan 8.240 nan 0.000 0.466 39 T N 2.180 116.614 114.554 -0.200 0.000 2.812 39 T HA 0.086 4.436 4.350 0.000 0.000 0.264 39 T C 1.787 176.394 174.700 -0.154 0.000 1.042 39 T CA 1.068 63.084 62.100 -0.139 0.000 1.140 39 T CB -0.519 68.273 68.868 -0.127 0.000 0.870 39 T HN 0.256 nan 8.240 nan 0.000 0.445 40 L N 0.816 121.874 121.223 -0.276 0.000 2.012 40 L HA -0.071 4.269 4.340 0.000 0.000 0.210 40 L C 1.901 178.716 176.870 -0.092 0.000 1.073 40 L CA 1.923 56.620 54.840 -0.239 0.000 0.748 40 L CB -0.841 40.984 42.059 -0.390 0.000 0.891 40 L HN 0.134 nan 8.230 nan 0.000 0.431 41 F N -0.004 119.888 119.950 -0.096 0.000 2.186 41 F HA -0.006 4.521 4.527 0.000 0.000 0.299 41 F C 2.568 178.343 175.800 -0.042 0.000 1.090 41 F CA 0.748 58.701 58.000 -0.079 0.000 1.307 41 F CB -1.740 37.191 39.000 -0.116 0.000 1.019 41 F HN 0.208 nan 8.300 nan 0.000 0.489 42 A N -0.289 122.603 122.820 0.121 0.000 1.929 42 A HA -0.118 4.202 4.320 0.000 0.000 0.216 42 A C 1.716 179.327 177.584 0.045 0.000 1.176 42 A CA 1.875 53.952 52.037 0.067 0.000 0.628 42 A CB -0.574 18.445 19.000 0.030 0.000 0.816 42 A HN 0.240 nan 8.150 nan 0.000 0.444 43 D N -0.659 119.759 120.400 0.031 0.000 2.367 43 D HA 0.067 4.707 4.640 0.000 0.000 0.207 43 D C -0.115 176.209 176.300 0.039 0.000 1.034 43 D CA 0.316 54.330 54.000 0.023 0.000 0.861 43 D CB 0.112 40.913 40.800 0.001 0.000 0.943 43 D HN 0.289 nan 8.370 nan 0.000 0.515 44 N N 1.067 119.806 118.700 0.066 0.000 2.733 44 N HA 0.088 4.828 4.740 0.000 0.000 0.271 44 N C 0.551 176.135 175.510 0.123 0.000 1.720 44 N CA 0.020 53.123 53.050 0.089 0.000 0.803 44 N CB 1.241 39.786 38.487 0.096 0.000 1.208 44 N HN 0.075 nan 8.380 nan 0.000 0.498 45 Q N 0.258 120.111 119.800 0.089 0.000 2.291 45 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 45 Q C 1.531 177.567 176.000 0.060 0.000 0.976 45 Q CA 1.042 56.890 55.803 0.076 0.000 0.875 45 Q CB 0.214 28.977 28.738 0.040 0.000 0.927 45 Q HN 0.468 nan 8.270 nan 0.000 0.450 46 E N 0.500 120.736 120.200 0.060 0.000 2.516 46 E HA -0.123 4.227 4.350 0.000 0.000 0.199 46 E C 1.303 177.926 176.600 0.039 0.000 1.069 46 E CA 1.471 57.889 56.400 0.029 0.000 0.876 46 E CB -0.137 29.584 29.700 0.035 0.000 0.843 46 E HN 0.344 nan 8.360 nan 0.000 0.530 47 T N -2.126 112.523 114.554 0.159 0.000 3.044 47 T HA 0.226 4.576 4.350 0.000 0.000 0.250 47 T C 1.995 176.918 174.700 0.370 0.000 1.081 47 T CA -0.157 62.144 62.100 0.334 0.000 1.040 47 T CB -0.374 68.808 68.868 0.524 0.000 0.962 47 T HN 0.093 nan 8.240 nan 0.000 0.506 48 I N 1.940 122.614 120.570 0.173 0.000 2.286 48 I HA -0.004 4.167 4.170 0.000 0.000 0.248 48 I C 2.935 179.087 176.117 0.058 0.000 1.115 48 I CA 1.263 62.592 61.300 0.047 0.000 1.392 48 I CB -0.690 37.223 38.000 -0.145 0.000 1.065 48 I HN 0.443 nan 8.210 nan 0.000 0.418 49 G N 0.268 109.030 108.800 -0.062 0.000 2.475 49 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 49 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 49 G C 1.375 176.226 174.900 -0.082 0.000 1.125 49 G CA 0.688 45.715 45.100 -0.122 0.000 0.755 49 G HN 0.308 nan 8.290 nan 0.000 0.565 50 Y N -0.377 119.921 120.300 -0.004 0.000 2.403 50 Y HA 0.082 4.632 4.550 0.001 0.000 0.291 50 Y C 1.609 177.308 175.900 -0.336 0.000 1.143 50 Y CA 0.143 58.130 58.100 -0.188 0.000 1.257 50 Y CB -0.364 37.912 38.460 -0.308 0.000 0.984 50 Y HN 0.223 nan 8.280 nan 0.000 0.550 51 F N 0.431 120.427 119.950 0.077 0.000 2.660 51 F HA 0.147 4.674 4.527 0.000 0.000 0.297 51 F C 1.753 177.506 175.800 -0.078 0.000 1.132 51 F CA -0.465 57.521 58.000 -0.024 0.000 1.372 51 F CB -0.347 38.594 39.000 -0.098 0.000 1.003 51 F HN 0.037 nan 8.300 nan 0.000 0.524 52 K N 0.548 120.977 120.400 0.048 0.000 2.211 52 K HA -0.222 4.098 4.320 0.000 0.000 0.204 52 K C 2.067 178.675 176.600 0.013 0.000 1.047 52 K CA 1.240 57.532 56.287 0.009 0.000 0.935 52 K CB -0.358 32.136 32.500 -0.009 0.000 0.728 52 K HN 0.267 nan 8.250 nan 0.000 0.452 53 R N 1.417 121.930 120.500 0.021 0.000 2.159 53 R HA -0.045 4.296 4.340 0.000 0.000 0.237 53 R C 1.845 178.164 176.300 0.032 0.000 1.131 53 R CA 1.039 57.153 56.100 0.022 0.000 0.982 53 R CB -0.202 30.113 30.300 0.024 0.000 0.868 53 R HN 0.320 nan 8.270 nan 0.000 0.453 54 L N -0.078 121.170 121.223 0.043 0.000 2.554 54 L HA 0.151 4.491 4.340 0.000 0.000 0.226 54 L C 1.394 178.272 176.870 0.013 0.000 1.137 54 L CA 0.394 55.258 54.840 0.040 0.000 0.863 54 L CB -0.417 41.672 42.059 0.051 0.000 0.985 54 L HN 0.529 nan 8.230 nan 0.000 0.451 55 G N 0.892 109.691 108.800 -0.003 0.000 2.498 55 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 55 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 55 G C -0.304 174.569 174.900 -0.045 0.000 1.170 55 G CA 0.085 45.175 45.100 -0.017 0.000 0.944 55 G HN 0.296 nan 8.290 nan 0.000 0.567 56 D N 1.442 121.818 120.400 -0.039 0.000 2.422 56 D HA 0.398 5.038 4.640 0.000 0.000 0.227 56 D C 1.913 178.174 176.300 -0.065 0.000 1.190 56 D CA 0.438 54.404 54.000 -0.056 0.000 0.905 56 D CB 0.719 41.498 40.800 -0.034 0.000 1.034 56 D HN 1.077 nan 8.370 nan 0.000 0.507 57 V N 1.937 121.767 119.914 -0.140 0.000 3.141 57 V HA -0.109 4.011 4.120 0.000 0.000 0.265 57 V C 1.972 178.048 176.094 -0.030 0.000 1.126 57 V CA 1.347 63.567 62.300 -0.133 0.000 1.141 57 V CB -0.932 30.581 31.823 -0.516 0.000 0.743 57 V HN 0.494 nan 8.190 nan 0.000 0.492 58 S N 0.494 116.166 115.700 -0.047 0.000 2.469 58 S HA -0.247 4.223 4.470 0.000 0.000 0.238 58 S C 1.832 176.441 174.600 0.015 0.000 0.998 58 S CA 1.540 59.739 58.200 -0.001 0.000 0.957 58 S CB -0.691 62.499 63.200 -0.017 0.000 0.764 58 S HN 0.762 nan 8.310 nan 0.000 0.514 59 Q N 1.037 120.843 119.800 0.010 0.000 2.436 59 Q HA 0.239 4.580 4.340 0.000 0.000 0.209 59 Q C 1.698 177.714 176.000 0.027 0.000 0.965 59 Q CA 0.251 56.063 55.803 0.015 0.000 0.910 59 Q CB -0.532 28.212 28.738 0.010 0.000 0.980 59 Q HN 0.749 nan 8.270 nan 0.000 0.491 60 G N 1.585 110.413 108.800 0.046 0.000 2.583 60 G HA2 -0.454 3.507 3.960 0.000 0.000 0.292 60 G HA3 -0.454 3.507 3.960 0.000 0.000 0.292 60 G C 0.591 175.515 174.900 0.040 0.000 1.203 60 G CA 0.543 45.673 45.100 0.049 0.000 0.987 60 G HN 0.340 nan 8.290 nan 0.000 0.554 61 M N 1.409 121.024 119.600 0.024 0.000 2.279 61 M HA 0.262 4.742 4.480 0.000 0.000 0.264 61 M C 2.604 178.918 176.300 0.023 0.000 1.062 61 M CA 2.771 58.084 55.300 0.021 0.000 1.099 61 M CB -0.596 32.009 32.600 0.008 0.000 1.394 61 M HN 1.262 nan 8.290 nan 0.000 0.426 62 A N -0.312 122.520 122.820 0.020 0.000 2.119 62 A HA 0.013 4.333 4.320 0.000 0.000 0.216 62 A C 1.110 178.708 177.584 0.023 0.000 1.152 62 A CA 0.452 52.500 52.037 0.018 0.000 0.708 62 A CB -0.810 18.197 19.000 0.013 0.000 0.805 62 A HN 0.563 nan 8.150 nan 0.000 0.460 63 N N 1.008 119.726 118.700 0.030 0.000 2.402 63 N HA 0.037 4.777 4.740 0.000 0.000 0.252 63 N C -0.326 175.212 175.510 0.046 0.000 1.118 63 N CA -0.136 52.935 53.050 0.035 0.000 0.945 63 N CB 0.546 39.056 38.487 0.037 0.000 1.147 63 N HN 0.164 nan 8.380 nan 0.000 0.495 64 D N 3.516 123.941 120.400 0.041 0.000 2.117 64 D HA -0.154 4.487 4.640 0.000 0.000 0.197 64 D C 1.140 177.479 176.300 0.065 0.000 0.987 64 D CA 1.424 55.452 54.000 0.046 0.000 0.829 64 D CB 0.396 41.218 40.800 0.037 0.000 0.961 64 D HN 0.615 nan 8.370 nan 0.000 0.460 65 K N 0.102 120.542 120.400 0.067 0.000 2.097 65 K HA -0.099 4.222 4.320 0.000 0.000 0.205 65 K C 2.092 178.771 176.600 0.132 0.000 1.050 65 K CA 0.305 56.646 56.287 0.090 0.000 0.938 65 K CB -0.140 32.404 32.500 0.073 0.000 0.718 65 K HN 0.024 nan 8.250 nan 0.000 0.442 66 L N 1.587 122.880 121.223 0.117 0.000 2.046 66 L HA -0.130 4.211 4.340 0.000 0.000 0.208 66 L C 2.322 179.295 176.870 0.172 0.000 1.077 66 L CA 1.587 56.523 54.840 0.161 0.000 0.747 66 L CB -0.368 41.772 42.059 0.134 0.000 0.896 66 L HN 0.019 nan 8.230 nan 0.000 0.432 67 R N -0.792 119.776 120.500 0.113 0.000 2.081 67 R HA -0.117 4.223 4.340 0.000 0.000 0.235 67 R C 2.187 178.547 176.300 0.099 0.000 1.131 67 R CA 1.387 57.540 56.100 0.088 0.000 0.960 67 R CB -0.759 29.576 30.300 0.059 0.000 0.856 67 R HN 0.541 nan 8.270 nan 0.000 0.436 68 G N -0.625 108.242 108.800 0.110 0.000 2.418 68 G HA2 -0.354 3.607 3.960 0.000 0.000 0.217 68 G HA3 -0.354 3.607 3.960 0.000 0.000 0.217 68 G C 1.230 176.210 174.900 0.133 0.000 1.158 68 G CA 1.325 46.490 45.100 0.107 0.000 0.771 68 G HN 0.544 nan 8.290 nan 0.000 0.545 69 H N 0.954 120.080 119.070 0.094 0.000 2.319 69 H HA -0.046 4.510 4.556 0.000 0.000 0.299 69 H C 2.687 178.076 175.328 0.101 0.000 1.092 69 H CA 2.199 58.317 56.048 0.117 0.000 1.302 69 H CB -0.110 29.747 29.762 0.158 0.000 1.373 69 H HN 0.293 nan 8.280 nan 0.000 0.497 70 S N -0.095 115.624 115.700 0.031 0.000 2.368 70 S HA -0.075 4.396 4.470 0.000 0.000 0.224 70 S C 2.296 176.862 174.600 -0.057 0.000 1.029 70 S CA 1.204 59.374 58.200 -0.049 0.000 0.988 70 S CB -0.195 63.026 63.200 0.036 0.000 0.838 70 S HN 0.397 nan 8.310 nan 0.000 0.462 71 I N 1.592 122.173 120.570 0.018 0.000 2.163 71 I HA -0.211 3.959 4.170 0.000 0.000 0.243 71 I C 2.497 178.708 176.117 0.156 0.000 1.085 71 I CA 1.233 62.584 61.300 0.084 0.000 1.347 71 I CB -0.823 37.256 38.000 0.131 0.000 1.044 71 I HN 0.263 nan 8.210 nan 0.000 0.408 72 T N 1.214 115.825 114.554 0.095 0.000 2.788 72 T HA -0.169 4.181 4.350 0.000 0.000 0.268 72 T C 1.949 176.660 174.700 0.018 0.000 1.044 72 T CA 1.158 63.326 62.100 0.113 0.000 1.139 72 T CB -0.349 68.550 68.868 0.051 0.000 0.867 72 T HN 0.321 nan 8.240 nan 0.000 0.454 73 L N 0.527 121.660 121.223 -0.149 0.000 2.079 73 L HA -0.110 4.230 4.340 0.000 0.000 0.210 73 L C 2.235 179.012 176.870 -0.155 0.000 1.081 73 L CA 1.409 56.127 54.840 -0.203 0.000 0.752 73 L CB -0.342 41.555 42.059 -0.270 0.000 0.896 73 L HN 0.188 nan 8.230 nan 0.000 0.433 74 M N -1.484 118.066 119.600 -0.083 0.000 2.296 74 M HA -0.182 4.298 4.480 0.000 0.000 0.265 74 M C 2.099 178.324 176.300 -0.126 0.000 1.064 74 M CA 1.536 56.812 55.300 -0.040 0.000 1.109 74 M CB -1.082 31.484 32.600 -0.057 0.000 1.396 74 M HN 0.311 nan 8.290 nan 0.000 0.430 75 Y N 0.261 120.550 120.300 -0.018 0.000 2.457 75 Y HA 0.025 4.575 4.550 0.001 0.000 0.292 75 Y C 2.536 178.327 175.900 -0.182 0.000 1.125 75 Y CA 1.025 59.107 58.100 -0.030 0.000 1.254 75 Y CB -0.713 37.749 38.460 0.004 0.000 1.012 75 Y HN 0.254 nan 8.280 nan 0.000 0.555 76 A N 0.218 122.887 122.820 -0.252 0.000 1.902 76 A HA -0.150 4.170 4.320 0.000 0.000 0.217 76 A C 2.175 179.168 177.584 -0.986 0.000 1.181 76 A CA 1.475 53.044 52.037 -0.779 0.000 0.623 76 A CB -0.983 17.243 19.000 -1.290 0.000 0.818 76 A HN 0.456 nan 8.150 nan 0.000 0.443 77 L N -1.107 119.727 121.223 -0.649 0.000 2.046 77 L HA -0.239 4.102 4.340 0.000 0.000 0.208 77 L C 2.865 179.301 176.870 -0.724 0.000 1.077 77 L CA 1.777 56.253 54.840 -0.606 0.000 0.747 77 L CB -0.605 41.133 42.059 -0.535 0.000 0.896 77 L HN 0.498 nan 8.230 nan 0.000 0.432 78 Q N 0.892 120.369 119.800 -0.538 0.000 2.096 78 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 78 Q C 1.837 177.730 176.000 -0.179 0.000 0.982 78 Q CA 2.350 57.980 55.803 -0.288 0.000 0.850 78 Q CB -0.338 28.441 28.738 0.069 0.000 0.901 78 Q HN 0.486 nan 8.270 nan 0.000 0.422 79 N N -1.688 116.920 118.700 -0.153 0.000 2.043 79 N HA -0.180 4.560 4.740 0.000 0.000 0.193 79 N C 1.371 176.890 175.510 0.015 0.000 1.037 79 N CA 1.331 54.353 53.050 -0.047 0.000 0.851 79 N CB -0.164 38.311 38.487 -0.020 0.000 1.027 79 N HN 0.201 nan 8.380 nan 0.000 0.422 80 F N 1.462 121.362 119.950 -0.085 0.000 2.095 80 F HA -0.149 4.378 4.527 0.000 0.000 0.298 80 F C 2.303 177.994 175.800 -0.182 0.000 1.104 80 F CA 0.532 58.461 58.000 -0.118 0.000 1.232 80 F CB -0.893 38.018 39.000 -0.149 0.000 0.987 80 F HN 0.123 nan 8.300 nan 0.000 0.475 81 I N 0.236 120.743 120.570 -0.104 0.000 2.208 81 I HA -0.268 3.902 4.170 0.000 0.000 0.245 81 I C 1.881 177.958 176.117 -0.067 0.000 1.097 81 I CA 1.572 62.763 61.300 -0.182 0.000 1.363 81 I CB -1.224 36.547 38.000 -0.380 0.000 1.051 81 I HN 0.103 nan 8.210 nan 0.000 0.413 82 D N 0.344 120.727 120.400 -0.028 0.000 2.264 82 D HA -0.124 4.516 4.640 0.000 0.000 0.208 82 D C 1.869 178.184 176.300 0.025 0.000 0.966 82 D CA 0.721 54.731 54.000 0.018 0.000 0.864 82 D CB -0.024 40.801 40.800 0.042 0.000 0.933 82 D HN 0.351 nan 8.370 nan 0.000 0.499 83 Q N -0.193 119.628 119.800 0.035 0.000 2.280 83 Q HA 0.183 4.524 4.340 0.000 0.000 0.201 83 Q C 2.090 178.091 176.000 0.001 0.000 0.890 83 Q CA -0.111 55.712 55.803 0.034 0.000 0.947 83 Q CB 0.204 28.983 28.738 0.069 0.000 1.081 83 Q HN 0.366 nan 8.270 nan 0.000 0.502 84 L N 0.487 121.697 121.223 -0.022 0.000 2.265 84 L HA -0.175 4.165 4.340 0.000 0.000 0.215 84 L C 1.443 178.293 176.870 -0.034 0.000 1.117 84 L CA 0.918 55.728 54.840 -0.050 0.000 0.782 84 L CB -0.209 41.805 42.059 -0.076 0.000 0.914 84 L HN 0.110 nan 8.230 nan 0.000 0.441 85 D N -0.090 120.301 120.400 -0.016 0.000 2.218 85 D HA -0.115 4.526 4.640 0.000 0.000 0.204 85 D C 0.872 177.170 176.300 -0.004 0.000 0.976 85 D CA 1.000 54.995 54.000 -0.008 0.000 0.853 85 D CB -0.032 40.769 40.800 0.002 0.000 0.939 85 D HN 0.193 nan 8.370 nan 0.000 0.481 86 N N -0.125 118.574 118.700 -0.002 0.000 2.573 86 N HA 0.121 4.861 4.740 0.000 0.000 0.262 86 N C -2.236 173.277 175.510 0.006 0.000 1.029 86 N CA -1.747 51.308 53.050 0.007 0.000 0.882 86 N CB 2.170 40.665 38.487 0.014 0.000 1.204 86 N HN -0.276 nan 8.380 nan 0.000 0.519 87 P HA -0.061 nan 4.420 nan 0.000 0.216 87 P C 0.593 177.911 177.300 0.030 0.000 1.150 87 P CA 1.037 64.142 63.100 0.010 0.000 0.837 87 P CB 0.536 32.268 31.700 0.053 0.000 0.786 88 D N -0.539 119.905 120.400 0.073 0.000 2.144 88 D HA -0.138 4.502 4.640 0.000 0.000 0.199 88 D C 1.389 177.715 176.300 0.043 0.000 0.984 88 D CA 1.137 55.197 54.000 0.099 0.000 0.834 88 D CB -0.507 40.346 40.800 0.089 0.000 0.955 88 D HN 0.182 nan 8.370 nan 0.000 0.465 89 D N 0.325 120.741 120.400 0.028 0.000 2.162 89 D HA -0.077 4.564 4.640 0.000 0.000 0.203 89 D C 2.193 178.506 176.300 0.021 0.000 0.967 89 D CA 0.108 54.123 54.000 0.026 0.000 0.840 89 D CB -0.288 40.530 40.800 0.030 0.000 0.972 89 D HN 0.106 nan 8.370 nan 0.000 0.482 90 L N 0.772 121.993 121.223 -0.003 0.000 2.012 90 L HA -0.151 4.189 4.340 0.000 0.000 0.210 90 L C 2.175 178.996 176.870 -0.082 0.000 1.073 90 L CA 1.409 56.232 54.840 -0.028 0.000 0.748 90 L CB -0.480 41.529 42.059 -0.084 0.000 0.891 90 L HN -0.130 nan 8.230 nan 0.000 0.431 91 V N -0.321 119.509 119.914 -0.141 0.000 2.407 91 V HA -0.328 3.792 4.120 0.000 0.000 0.248 91 V C 2.850 178.873 176.094 -0.118 0.000 1.055 91 V CA 1.633 63.791 62.300 -0.237 0.000 1.049 91 V CB -0.905 30.629 31.823 -0.483 0.000 0.662 91 V HN 0.873 nan 8.190 nan 0.000 0.455 92 C N 0.391 119.666 119.300 -0.042 0.000 2.435 92 C HA -0.020 4.441 4.460 0.000 0.000 0.279 92 C C 2.613 177.601 174.990 -0.003 0.000 1.321 92 C CA 0.696 59.706 59.018 -0.015 0.000 1.752 92 C CB -1.445 26.298 27.740 0.005 0.000 1.959 92 C HN 0.486 nan 8.230 nan 0.000 0.500 93 V N 0.226 120.173 119.914 0.054 0.000 2.488 93 V HA 0.007 4.127 4.120 0.000 0.000 0.246 93 V C 2.433 178.698 176.094 0.285 0.000 1.046 93 V CA 1.830 64.211 62.300 0.134 0.000 1.053 93 V CB -1.386 30.598 31.823 0.269 0.000 0.679 93 V HN 0.389 nan 8.190 nan 0.000 0.458 94 V N 0.664 120.702 119.914 0.207 0.000 2.332 94 V HA -0.210 3.911 4.120 0.000 0.000 0.248 94 V C 2.992 179.123 176.094 0.062 0.000 1.055 94 V CA 2.485 64.843 62.300 0.095 0.000 1.038 94 V CB -0.793 30.887 31.823 -0.240 0.000 0.651 94 V HN 0.576 nan 8.190 nan 0.000 0.450 95 E N -0.111 120.077 120.200 -0.020 0.000 2.110 95 E HA -0.222 4.128 4.350 0.000 0.000 0.193 95 E C 2.282 178.868 176.600 -0.024 0.000 0.988 95 E CA 0.917 57.296 56.400 -0.035 0.000 0.804 95 E CB -0.292 29.380 29.700 -0.047 0.000 0.745 95 E HN 0.439 nan 8.360 nan 0.000 0.458 96 K N 0.587 120.945 120.400 -0.069 0.000 2.009 96 K HA -0.149 4.172 4.320 0.000 0.000 0.210 96 K C 2.026 178.533 176.600 -0.154 0.000 1.049 96 K CA 1.182 57.359 56.287 -0.182 0.000 0.929 96 K CB -0.340 31.952 32.500 -0.347 0.000 0.714 96 K HN 0.055 nan 8.250 nan 0.000 0.440 97 F N 0.882 120.911 119.950 0.132 0.000 2.325 97 F HA 0.001 4.529 4.527 0.001 0.000 0.299 97 F C 2.457 178.387 175.800 0.216 0.000 1.090 97 F CA 0.850 58.976 58.000 0.209 0.000 1.392 97 F CB -0.722 38.465 39.000 0.311 0.000 1.053 97 F HN 0.113 nan 8.300 nan 0.000 0.521 98 A N -0.031 122.916 122.820 0.212 0.000 1.902 98 A HA -0.127 4.193 4.320 0.000 0.000 0.217 98 A C 2.407 180.047 177.584 0.093 0.000 1.181 98 A CA 1.840 53.919 52.037 0.070 0.000 0.623 98 A CB -1.219 17.752 19.000 -0.049 0.000 0.818 98 A HN 0.157 nan 8.150 nan 0.000 0.443 99 V N 0.871 120.819 119.914 0.057 0.000 2.332 99 V HA -0.356 3.764 4.120 0.000 0.000 0.248 99 V C 2.179 178.296 176.094 0.038 0.000 1.055 99 V CA 2.438 64.754 62.300 0.028 0.000 1.038 99 V CB -1.223 30.597 31.823 -0.005 0.000 0.651 99 V HN 0.684 nan 8.190 nan 0.000 0.450 100 N N -0.884 117.856 118.700 0.065 0.000 2.149 100 N HA -0.208 4.532 4.740 0.000 0.000 0.188 100 N C 1.747 177.194 175.510 -0.106 0.000 1.019 100 N CA 1.575 54.624 53.050 -0.001 0.000 0.857 100 N CB -0.212 38.303 38.487 0.047 0.000 0.997 100 N HN 0.627 nan 8.380 nan 0.000 0.426 101 H N -0.085 119.024 119.070 0.065 0.000 2.448 101 H HA 0.165 4.722 4.556 0.000 0.000 0.292 101 H C 1.860 177.174 175.328 -0.024 0.000 1.035 101 H CA 0.580 56.648 56.048 0.034 0.000 1.349 101 H CB 0.148 29.956 29.762 0.077 0.000 1.425 101 H HN 0.145 nan 8.280 nan 0.000 0.539 102 I N 0.050 120.663 120.570 0.073 0.000 2.226 102 I HA -0.269 3.901 4.170 0.000 0.000 0.245 102 I C 1.972 178.086 176.117 -0.004 0.000 1.100 102 I CA 1.388 62.701 61.300 0.021 0.000 1.374 102 I CB -0.265 37.743 38.000 0.012 0.000 1.057 102 I HN 0.263 nan 8.210 nan 0.000 0.413 103 T N 0.179 114.725 114.554 -0.014 0.000 2.803 103 T HA -0.184 4.167 4.350 0.000 0.000 0.269 103 T C 1.754 176.431 174.700 -0.039 0.000 1.052 103 T CA 1.259 63.344 62.100 -0.024 0.000 1.136 103 T CB -0.202 68.648 68.868 -0.029 0.000 0.864 103 T HN 0.129 nan 8.240 nan 0.000 0.467 104 R N 0.814 121.269 120.500 -0.075 0.000 2.320 104 R HA 0.248 4.589 4.340 0.000 0.000 0.211 104 R C 0.581 176.795 176.300 -0.143 0.000 0.931 104 R CA -0.024 56.005 56.100 -0.118 0.000 1.071 104 R CB -0.311 29.863 30.300 -0.210 0.000 1.025 104 R HN 0.386 nan 8.270 nan 0.000 0.495 105 K N 0.139 120.492 120.400 -0.078 0.000 3.192 105 K HA -0.141 4.179 4.320 0.000 0.000 0.278 105 K C -0.671 175.857 176.600 -0.121 0.000 1.164 105 K CA 0.433 56.692 56.287 -0.046 0.000 0.816 105 K CB -1.171 31.352 32.500 0.038 0.000 1.256 105 K HN 0.066 nan 8.250 nan 0.000 0.497 106 I N 1.877 122.365 120.570 -0.137 0.000 2.312 106 I HA 0.062 4.232 4.170 0.000 0.000 0.291 106 I C 1.422 177.551 176.117 0.019 0.000 1.031 106 I CA -0.109 61.128 61.300 -0.104 0.000 1.293 106 I CB 0.767 38.769 38.000 0.004 0.000 1.403 106 I HN 0.192 nan 8.210 nan 0.000 0.484 107 S N 4.986 120.711 115.700 0.041 0.000 2.645 107 S HA 0.491 4.962 4.470 0.000 0.000 0.266 107 S C 1.358 176.008 174.600 0.082 0.000 1.258 107 S CA -0.061 58.172 58.200 0.055 0.000 0.990 107 S CB 1.469 64.706 63.200 0.062 0.000 0.967 107 S HN 0.683 nan 8.310 nan 0.000 0.556 108 A N 1.373 124.224 122.820 0.052 0.000 1.908 108 A HA 0.062 4.382 4.320 0.000 0.000 0.218 108 A C 2.399 180.052 177.584 0.115 0.000 1.181 108 A CA 2.083 54.159 52.037 0.064 0.000 0.627 108 A CB -1.754 17.261 19.000 0.024 0.000 0.818 108 A HN 1.363 nan 8.150 nan 0.000 0.445 109 A N -0.615 122.261 122.820 0.092 0.000 1.898 109 A HA -0.143 4.177 4.320 0.000 0.000 0.216 109 A C 1.977 179.629 177.584 0.114 0.000 1.181 109 A CA 1.546 53.638 52.037 0.092 0.000 0.620 109 A CB -0.440 18.604 19.000 0.074 0.000 0.819 109 A HN 0.615 nan 8.150 nan 0.000 0.442 110 E N -1.561 118.716 120.200 0.130 0.000 2.152 110 E HA -0.111 4.240 4.350 0.000 0.000 0.192 110 E C 1.719 178.407 176.600 0.146 0.000 0.983 110 E CA 0.756 57.242 56.400 0.143 0.000 0.818 110 E CB -0.216 29.580 29.700 0.160 0.000 0.758 110 E HN 0.680 nan 8.360 nan 0.000 0.467 111 F N 1.407 121.370 119.950 0.022 0.000 2.161 111 F HA -0.110 4.417 4.527 0.000 0.000 0.300 111 F C 2.195 178.002 175.800 0.012 0.000 1.089 111 F CA 1.695 59.693 58.000 -0.003 0.000 1.282 111 F CB -0.327 38.638 39.000 -0.058 0.000 1.010 111 F HN -0.034 nan 8.300 nan 0.000 0.485 112 G N -0.221 108.675 108.800 0.160 0.000 2.535 112 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 112 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 112 G C 1.614 176.521 174.900 0.011 0.000 1.122 112 G CA 0.458 45.610 45.100 0.086 0.000 0.769 112 G HN 0.337 nan 8.290 nan 0.000 0.549 113 K N -0.496 119.905 120.400 0.001 0.000 2.360 113 K HA 0.012 4.332 4.320 0.000 0.000 0.201 113 K C 1.963 178.527 176.600 -0.061 0.000 1.046 113 K CA 0.239 56.523 56.287 -0.004 0.000 0.945 113 K CB -0.062 32.461 32.500 0.039 0.000 0.750 113 K HN 0.315 nan 8.250 nan 0.000 0.464 114 I N 1.826 122.307 120.570 -0.148 0.000 2.830 114 I HA -0.191 3.979 4.170 0.000 0.000 0.263 114 I C 1.034 177.086 176.117 -0.109 0.000 1.230 114 I CA 1.175 62.364 61.300 -0.183 0.000 1.480 114 I CB -0.255 37.539 38.000 -0.343 0.000 1.095 114 I HN 0.146 nan 8.210 nan 0.000 0.455 115 N N -0.137 118.531 118.700 -0.054 0.000 2.188 115 N HA -0.121 4.620 4.740 0.000 0.000 0.184 115 N C 1.954 177.456 175.510 -0.014 0.000 1.018 115 N CA 1.076 54.121 53.050 -0.009 0.000 0.858 115 N CB -0.389 38.115 38.487 0.028 0.000 0.989 115 N HN 0.474 nan 8.380 nan 0.000 0.426 116 G N 1.660 110.448 108.800 -0.020 0.000 2.433 116 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 116 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 116 G C -0.791 174.085 174.900 -0.041 0.000 1.186 116 G CA 0.581 45.670 45.100 -0.018 0.000 0.779 116 G HN 0.264 nan 8.290 nan 0.000 0.543 117 P HA -0.086 nan 4.420 nan 0.000 0.216 117 P C 1.908 179.141 177.300 -0.112 0.000 1.153 117 P CA 0.824 63.864 63.100 -0.101 0.000 0.858 117 P CB -0.063 31.553 31.700 -0.141 0.000 0.789 118 I N -0.544 119.956 120.570 -0.116 0.000 2.179 118 I HA -0.276 3.894 4.170 0.000 0.000 0.242 118 I C 2.493 178.549 176.117 -0.100 0.000 1.088 118 I CA 1.550 62.759 61.300 -0.152 0.000 1.357 118 I CB -0.470 37.444 38.000 -0.143 0.000 1.051 118 I HN -0.057 nan 8.210 nan 0.000 0.409 119 K N 1.348 121.728 120.400 -0.034 0.000 2.063 119 K HA -0.223 4.097 4.320 0.000 0.000 0.208 119 K C 2.116 178.715 176.600 -0.003 0.000 1.048 119 K CA 1.568 57.861 56.287 0.011 0.000 0.928 119 K CB 0.044 32.562 32.500 0.030 0.000 0.713 119 K HN 0.226 nan 8.250 nan 0.000 0.442 120 K N 0.018 120.402 120.400 -0.027 0.000 2.057 120 K HA -0.080 4.241 4.320 0.000 0.000 0.206 120 K C 2.044 178.619 176.600 -0.043 0.000 1.050 120 K CA 1.281 57.550 56.287 -0.029 0.000 0.935 120 K CB 0.020 32.497 32.500 -0.039 0.000 0.715 120 K HN -0.012 nan 8.250 nan 0.000 0.439 121 V N 1.989 121.857 119.914 -0.077 0.000 2.307 121 V HA -0.223 3.897 4.120 0.000 0.000 0.245 121 V C 2.252 178.300 176.094 -0.076 0.000 1.045 121 V CA 1.472 63.714 62.300 -0.096 0.000 1.024 121 V CB -0.406 31.329 31.823 -0.147 0.000 0.651 121 V HN 0.260 nan 8.190 nan 0.000 0.449 122 L N 0.254 121.431 121.223 -0.078 0.000 2.013 122 L HA -0.235 4.106 4.340 0.000 0.000 0.212 122 L C 2.728 179.657 176.870 0.100 0.000 1.073 122 L CA 1.899 56.740 54.840 0.002 0.000 0.753 122 L CB -0.820 41.261 42.059 0.037 0.000 0.890 122 L HN 0.375 nan 8.230 nan 0.000 0.432 123 A N -0.144 122.713 122.820 0.063 0.000 1.972 123 A HA -0.215 4.105 4.320 0.000 0.000 0.219 123 A C 2.486 180.087 177.584 0.027 0.000 1.169 123 A CA 1.851 53.922 52.037 0.057 0.000 0.635 123 A CB -0.707 18.316 19.000 0.038 0.000 0.810 123 A HN 0.551 nan 8.150 nan 0.000 0.446 124 S N -0.732 114.974 115.700 0.009 0.000 2.442 124 S HA -0.081 4.389 4.470 0.000 0.000 0.236 124 S C 1.300 175.901 174.600 0.002 0.000 1.007 124 S CA 1.301 59.497 58.200 -0.007 0.000 0.965 124 S CB -0.099 63.086 63.200 -0.025 0.000 0.773 124 S HN 0.406 nan 8.310 nan 0.000 0.504 125 K N 1.199 121.626 120.400 0.044 0.000 2.373 125 K HA 0.276 4.596 4.320 0.000 0.000 0.202 125 K C 0.245 176.875 176.600 0.050 0.000 1.025 125 K CA -0.069 56.268 56.287 0.084 0.000 1.115 125 K CB -0.376 32.212 32.500 0.146 0.000 0.858 125 K HN 0.366 nan 8.250 nan 0.000 0.525 126 N N 0.485 119.166 118.700 -0.032 0.000 2.861 126 N HA -0.174 4.567 4.740 0.000 0.000 0.247 126 N C -1.570 173.656 175.510 -0.473 0.000 1.117 126 N CA 0.335 53.264 53.050 -0.201 0.000 0.703 126 N CB -1.637 36.694 38.487 -0.259 0.000 1.052 126 N HN 0.076 nan 8.380 nan 0.000 0.555 127 F N 0.086 119.985 119.950 -0.086 0.000 2.403 127 F HA 0.616 5.143 4.527 0.001 0.000 0.355 127 F C 1.471 177.340 175.800 0.115 0.000 1.119 127 F CA 0.041 57.981 58.000 -0.100 0.000 1.007 127 F CB 1.532 40.358 39.000 -0.289 0.000 1.194 127 F HN 0.035 nan 8.300 nan 0.000 0.443 128 G N 1.516 110.533 108.800 0.362 0.000 2.695 128 G HA2 0.110 4.070 3.960 0.000 0.000 0.213 128 G HA3 0.110 4.070 3.960 0.000 0.000 0.213 128 G C 0.279 175.343 174.900 0.273 0.000 1.406 128 G CA -0.317 44.931 45.100 0.246 0.000 1.049 128 G HN 0.462 nan 8.290 nan 0.000 0.573 129 D N -0.684 119.812 120.400 0.160 0.000 2.178 129 D HA -0.094 4.546 4.640 0.000 0.000 0.201 129 D C 2.163 178.523 176.300 0.101 0.000 0.980 129 D CA 0.930 55.001 54.000 0.119 0.000 0.842 129 D CB 0.060 40.902 40.800 0.070 0.000 0.948 129 D HN 0.484 nan 8.370 nan 0.000 0.472 130 K N -0.181 120.251 120.400 0.054 0.000 2.044 130 K HA -0.231 4.089 4.320 0.000 0.000 0.210 130 K C 1.682 178.203 176.600 -0.132 0.000 1.049 130 K CA 1.307 57.528 56.287 -0.110 0.000 0.927 130 K CB -0.254 32.084 32.500 -0.269 0.000 0.713 130 K HN 0.207 nan 8.250 nan 0.000 0.443 131 Y N 0.234 120.652 120.300 0.196 0.000 2.286 131 Y HA 0.027 4.578 4.550 0.000 0.000 0.293 131 Y C 2.498 178.596 175.900 0.330 0.000 1.124 131 Y CA 0.922 59.192 58.100 0.283 0.000 1.178 131 Y CB -0.445 38.241 38.460 0.376 0.000 1.010 131 Y HN 0.209 nan 8.280 nan 0.000 0.536 132 A N 0.387 123.428 122.820 0.368 0.000 1.940 132 A HA -0.262 4.058 4.320 0.000 0.000 0.219 132 A C 2.201 179.919 177.584 0.224 0.000 1.176 132 A CA 1.989 54.189 52.037 0.272 0.000 0.631 132 A CB -0.918 18.183 19.000 0.168 0.000 0.814 132 A HN 0.586 nan 8.150 nan 0.000 0.446 133 N N 0.093 118.878 118.700 0.142 0.000 2.188 133 N HA -0.123 4.617 4.740 0.000 0.000 0.184 133 N C 1.953 177.497 175.510 0.057 0.000 1.018 133 N CA 1.267 54.364 53.050 0.079 0.000 0.858 133 N CB -0.188 38.317 38.487 0.029 0.000 0.989 133 N HN 0.394 nan 8.380 nan 0.000 0.426 134 A N 0.402 123.251 122.820 0.048 0.000 1.877 134 A HA -0.149 4.171 4.320 0.000 0.000 0.216 134 A C 1.888 179.424 177.584 -0.080 0.000 1.186 134 A CA 1.132 53.140 52.037 -0.050 0.000 0.620 134 A CB -1.274 17.666 19.000 -0.101 0.000 0.822 134 A HN 0.520 nan 8.150 nan 0.000 0.443 135 W N -0.306 121.018 121.300 0.040 0.000 2.374 135 W HA -0.008 4.652 4.660 0.000 0.000 0.288 135 W C 2.709 179.237 176.519 0.015 0.000 1.218 135 W CA 1.338 58.701 57.345 0.030 0.000 1.245 135 W CB -0.137 29.352 29.460 0.048 0.000 1.126 135 W HN 0.401 nan 8.180 nan 0.000 0.545 136 A N 0.362 123.306 122.820 0.208 0.000 1.972 136 A HA -0.209 4.111 4.320 0.000 0.000 0.219 136 A C 1.872 179.490 177.584 0.057 0.000 1.169 136 A CA 1.707 53.818 52.037 0.123 0.000 0.635 136 A CB -0.554 18.502 19.000 0.092 0.000 0.810 136 A HN 0.314 nan 8.150 nan 0.000 0.446 137 K N -0.993 119.413 120.400 0.010 0.000 2.097 137 K HA -0.055 4.265 4.320 0.000 0.000 0.205 137 K C 1.855 178.410 176.600 -0.074 0.000 1.050 137 K CA 1.191 57.455 56.287 -0.040 0.000 0.938 137 K CB -0.267 32.193 32.500 -0.066 0.000 0.718 137 K HN 0.399 nan 8.250 nan 0.000 0.442 138 L N 0.836 122.002 121.223 -0.094 0.000 2.072 138 L HA -0.115 4.225 4.340 0.000 0.000 0.205 138 L C 1.958 178.786 176.870 -0.069 0.000 1.079 138 L CA 1.369 56.123 54.840 -0.144 0.000 0.752 138 L CB -0.291 41.636 42.059 -0.219 0.000 0.906 138 L HN -0.128 nan 8.230 nan 0.000 0.436 139 V N 0.403 120.362 119.914 0.076 0.000 2.380 139 V HA -0.352 3.768 4.120 0.000 0.000 0.251 139 V C 2.791 178.932 176.094 0.079 0.000 1.063 139 V CA 1.735 64.137 62.300 0.171 0.000 1.055 139 V CB -1.447 30.504 31.823 0.212 0.000 0.657 139 V HN 0.621 nan 8.190 nan 0.000 0.455 140 A N -0.445 122.385 122.820 0.018 0.000 2.019 140 A HA -0.115 4.205 4.320 0.000 0.000 0.219 140 A C 2.332 179.863 177.584 -0.088 0.000 1.164 140 A CA 1.765 53.791 52.037 -0.018 0.000 0.644 140 A CB -0.486 18.503 19.000 -0.018 0.000 0.805 140 A HN 0.388 nan 8.150 nan 0.000 0.449 141 V N -0.393 119.435 119.914 -0.143 0.000 2.358 141 V HA -0.215 3.905 4.120 0.000 0.000 0.246 141 V C 2.533 178.477 176.094 -0.251 0.000 1.047 141 V CA 1.947 64.120 62.300 -0.212 0.000 1.035 141 V CB -0.901 30.754 31.823 -0.279 0.000 0.658 141 V HN 0.377 nan 8.190 nan 0.000 0.452 142 V N -0.275 119.464 119.914 -0.292 0.000 2.343 142 V HA -0.319 3.801 4.120 0.000 0.000 0.247 142 V C 2.479 178.340 176.094 -0.388 0.000 1.051 142 V CA 2.020 64.079 62.300 -0.402 0.000 1.036 142 V CB -0.884 30.574 31.823 -0.608 0.000 0.654 142 V HN 0.553 nan 8.190 nan 0.000 0.451 143 Q N 0.129 119.776 119.800 -0.256 0.000 2.096 143 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 143 Q C 2.382 178.309 176.000 -0.121 0.000 0.982 143 Q CA 1.856 57.569 55.803 -0.150 0.000 0.850 143 Q CB -0.473 28.258 28.738 -0.011 0.000 0.901 143 Q HN 0.684 nan 8.270 nan 0.000 0.422 144 A N 0.644 123.394 122.820 -0.116 0.000 2.070 144 A HA -0.042 4.278 4.320 0.000 0.000 0.220 144 A C 2.077 179.603 177.584 -0.097 0.000 1.159 144 A CA 1.455 53.438 52.037 -0.090 0.000 0.656 144 A CB -0.380 18.565 19.000 -0.092 0.000 0.800 144 A HN 0.381 nan 8.150 nan 0.000 0.453 145 A N -1.129 121.608 122.820 -0.137 0.000 2.238 145 A HA 0.503 4.823 4.320 0.000 0.000 0.210 145 A C 1.003 178.527 177.584 -0.100 0.000 1.179 145 A CA -0.172 51.793 52.037 -0.119 0.000 0.827 145 A CB -0.161 18.752 19.000 -0.145 0.000 0.856 145 A HN 0.418 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.154 121.223 -0.115 0.000 2.949 146 L HA 0.000 4.340 4.340 0.000 0.000 0.249 146 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 146 L CB 0.000 41.991 42.059 -0.114 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502