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 2it2_1_A DATA FIRST_RESID 2 DATA SEQUENCE LLYXRFTENF ERAKKEALXS LEIALRKGEV DEDIIPLLKK INSIENYFTT DATA SEQUENCE SSCSGRISVX EXPXXXXXXX AKWLGKWHRE VSLYEVLEAI KKHRSGQLWF DATA SEQUENCE LVRSPILHVG AKTLEDAVKL VNLAVSCGFK YSNIKSIXXX XLIVEIRSTE DATA SEQUENCE RXDVLLGENG EIFVGEEYLN KIVEIANDQX RRFKEKLKRL ESKINALNR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.938 176.870 0.114 0.000 1.165 2 L CA 0.000 54.871 54.840 0.052 0.000 0.813 2 L CB 0.000 42.097 42.059 0.064 0.000 0.961 3 L N 3.158 124.453 121.223 0.121 0.000 2.325 3 L HA 0.551 4.862 4.340 -0.050 0.000 0.281 3 L C -0.256 176.776 176.870 0.271 0.000 1.004 3 L CA -0.727 54.214 54.840 0.167 0.000 0.823 3 L CB 1.423 43.540 42.059 0.095 0.000 1.236 3 L HN 0.334 nan 8.230 nan 0.000 0.415 7 F N 1.855 121.814 119.950 0.016 0.000 2.043 7 F HA -0.082 4.419 4.527 -0.042 0.000 0.297 7 F C 0.780 176.614 175.800 0.057 0.000 1.121 7 F CA 1.690 59.697 58.000 0.011 0.000 1.199 7 F CB 0.306 39.288 39.000 -0.030 0.000 0.968 7 F HN -0.100 nan 8.300 nan 0.000 0.478 8 T N 1.917 116.606 114.554 0.226 0.000 2.753 8 T HA 0.122 4.442 4.350 -0.050 0.000 0.297 8 T C -0.430 174.398 174.700 0.214 0.000 0.981 8 T CA -0.545 61.658 62.100 0.173 0.000 0.956 8 T CB 0.775 69.899 68.868 0.428 0.000 0.936 8 T HN 0.218 nan 8.240 nan 0.000 0.463 9 E N 3.516 123.770 120.200 0.089 0.000 2.481 9 E HA -0.082 4.238 4.350 -0.050 0.000 0.263 9 E C 0.181 176.856 176.600 0.124 0.000 0.992 9 E CA -0.024 56.429 56.400 0.088 0.000 0.938 9 E CB 0.227 29.945 29.700 0.030 0.000 0.933 9 E HN 0.597 nan 8.360 nan 0.000 0.453 10 N N 3.222 121.987 118.700 0.109 0.000 2.699 10 N HA -0.271 4.439 4.740 -0.050 0.000 0.256 10 N C 0.240 175.816 175.510 0.110 0.000 0.993 10 N CA 0.749 53.851 53.050 0.086 0.000 0.759 10 N CB -0.942 37.561 38.487 0.028 0.000 0.906 10 N HN 0.513 nan 8.380 nan 0.000 0.541 11 F N 1.125 121.112 119.950 0.062 0.000 2.091 11 F HA -0.245 4.247 4.527 -0.058 0.000 0.299 11 F C 2.433 178.221 175.800 -0.020 0.000 1.103 11 F CA 2.358 60.420 58.000 0.103 0.000 1.228 11 F CB -0.023 39.063 39.000 0.145 0.000 0.984 11 F HN 0.369 nan 8.300 nan 0.000 0.477 12 E N -0.161 120.136 120.200 0.161 0.000 2.049 12 E HA -0.335 3.985 4.350 -0.050 0.000 0.198 12 E C 2.384 178.897 176.600 -0.145 0.000 1.007 12 E CA 1.483 57.898 56.400 0.026 0.000 0.809 12 E CB -0.228 29.516 29.700 0.073 0.000 0.749 12 E HN 0.181 nan 8.360 nan 0.000 0.450 13 R N 0.515 120.942 120.500 -0.121 0.000 2.075 13 R HA -0.001 4.309 4.340 -0.050 0.000 0.232 13 R C 2.049 178.185 176.300 -0.273 0.000 1.126 13 R CA 1.685 57.694 56.100 -0.151 0.000 0.963 13 R CB -0.945 29.302 30.300 -0.089 0.000 0.858 13 R HN 0.259 nan 8.270 nan 0.000 0.435 14 A N 0.687 123.290 122.820 -0.361 0.000 1.883 14 A HA -0.220 4.070 4.320 -0.050 0.000 0.217 14 A C 2.145 179.097 177.584 -1.053 0.000 1.186 14 A CA 1.952 53.642 52.037 -0.578 0.000 0.624 14 A CB -0.566 18.145 19.000 -0.482 0.000 0.822 14 A HN 0.410 nan 8.150 nan 0.000 0.444 15 K N -0.187 119.453 120.400 -1.267 0.000 2.097 15 K HA -0.124 4.166 4.320 -0.050 0.000 0.205 15 K C 2.001 178.288 176.600 -0.521 0.000 1.050 15 K CA 1.588 57.197 56.287 -1.131 0.000 0.938 15 K CB -0.147 31.853 32.500 -0.834 0.000 0.718 15 K HN 0.447 nan 8.250 nan 0.000 0.442 16 K N 0.487 120.665 120.400 -0.369 0.000 2.057 16 K HA -0.150 4.140 4.320 -0.050 0.000 0.207 16 K C 1.977 178.462 176.600 -0.191 0.000 1.049 16 K CA 1.831 57.991 56.287 -0.211 0.000 0.931 16 K CB 0.003 32.413 32.500 -0.151 0.000 0.714 16 K HN 0.301 nan 8.250 nan 0.000 0.440 17 E N 0.423 120.486 120.200 -0.228 0.000 2.072 17 E HA -0.140 4.180 4.350 -0.050 0.000 0.191 17 E C 2.067 178.574 176.600 -0.155 0.000 0.985 17 E CA 0.902 57.201 56.400 -0.168 0.000 0.801 17 E CB -0.072 29.533 29.700 -0.159 0.000 0.750 17 E HN 0.300 nan 8.360 nan 0.000 0.452 18 A N 1.563 124.246 122.820 -0.228 0.000 1.898 18 A HA -0.070 4.221 4.320 -0.050 0.000 0.216 18 A C 1.510 179.051 177.584 -0.072 0.000 1.181 18 A CA 0.661 52.625 52.037 -0.122 0.000 0.620 18 A CB -0.547 18.388 19.000 -0.107 0.000 0.819 18 A HN 0.051 nan 8.150 nan 0.000 0.442 22 L N 3.345 124.556 121.223 -0.021 0.000 2.056 22 L HA 0.181 4.492 4.340 -0.050 0.000 0.207 22 L C 2.116 178.975 176.870 -0.019 0.000 1.078 22 L CA 2.055 56.885 54.840 -0.017 0.000 0.749 22 L CB -0.497 41.558 42.059 -0.006 0.000 0.901 22 L HN 0.193 nan 8.230 nan 0.000 0.433 23 E N -0.037 120.151 120.200 -0.020 0.000 2.085 23 E HA -0.246 4.074 4.350 -0.050 0.000 0.194 23 E C 2.286 178.874 176.600 -0.019 0.000 0.994 23 E CA 1.970 58.359 56.400 -0.018 0.000 0.801 23 E CB -0.293 29.395 29.700 -0.019 0.000 0.743 23 E HN 0.598 nan 8.360 nan 0.000 0.453 24 I N 0.979 121.536 120.570 -0.022 0.000 2.179 24 I HA -0.260 3.881 4.170 -0.050 0.000 0.242 24 I C 2.607 178.711 176.117 -0.022 0.000 1.088 24 I CA 1.071 62.358 61.300 -0.021 0.000 1.357 24 I CB -0.419 37.566 38.000 -0.024 0.000 1.051 24 I HN 0.002 nan 8.210 nan 0.000 0.409 25 A N 1.134 123.939 122.820 -0.025 0.000 1.883 25 A HA -0.187 4.103 4.320 -0.050 0.000 0.217 25 A C 2.314 179.883 177.584 -0.026 0.000 1.186 25 A CA 1.585 53.605 52.037 -0.028 0.000 0.624 25 A CB -0.960 18.020 19.000 -0.033 0.000 0.822 25 A HN 0.390 nan 8.150 nan 0.000 0.444 26 L N -0.884 120.325 121.223 -0.024 0.000 2.046 26 L HA -0.208 4.102 4.340 -0.050 0.000 0.208 26 L C 2.810 179.670 176.870 -0.017 0.000 1.077 26 L CA 1.871 56.698 54.840 -0.021 0.000 0.747 26 L CB -0.532 41.516 42.059 -0.018 0.000 0.896 26 L HN 0.553 nan 8.230 nan 0.000 0.432 27 R N 1.006 121.497 120.500 -0.015 0.000 2.081 27 R HA -0.165 4.145 4.340 -0.050 0.000 0.235 27 R C 1.883 178.177 176.300 -0.010 0.000 1.131 27 R CA 1.498 57.591 56.100 -0.012 0.000 0.960 27 R CB -0.068 30.225 30.300 -0.012 0.000 0.856 27 R HN 0.265 nan 8.270 nan 0.000 0.436 28 K N -0.520 119.872 120.400 -0.013 0.000 2.444 28 K HA 0.083 4.373 4.320 -0.050 0.000 0.193 28 K C 0.516 177.111 176.600 -0.008 0.000 1.024 28 K CA 0.561 56.842 56.287 -0.010 0.000 1.077 28 K CB 0.561 33.053 32.500 -0.014 0.000 0.833 28 K HN 0.553 nan 8.250 nan 0.000 0.517 29 G N 2.265 111.058 108.800 -0.012 0.000 2.179 29 G HA2 -0.291 3.639 3.960 -0.050 0.000 0.257 29 G HA3 -0.291 3.639 3.960 -0.050 0.000 0.257 29 G C 0.245 175.134 174.900 -0.018 0.000 1.010 29 G CA 0.397 45.489 45.100 -0.014 0.000 0.736 29 G HN 0.488 nan 8.290 nan 0.000 0.513 30 E N -0.917 119.269 120.200 -0.023 0.000 2.476 30 E HA 0.235 4.555 4.350 -0.050 0.000 0.191 30 E C 0.567 177.140 176.600 -0.045 0.000 1.064 30 E CA 0.001 56.385 56.400 -0.027 0.000 0.866 30 E CB 0.657 30.339 29.700 -0.030 0.000 0.952 30 E HN 0.369 nan 8.360 nan 0.000 0.492 31 V N 2.608 122.488 119.914 -0.056 0.000 2.370 31 V HA 0.044 4.134 4.120 -0.050 0.000 0.279 31 V C -0.550 175.476 176.094 -0.114 0.000 1.029 31 V CA -0.921 61.335 62.300 -0.072 0.000 0.870 31 V CB 1.306 33.096 31.823 -0.056 0.000 0.984 31 V HN 0.102 nan 8.190 nan 0.000 0.451 32 D N 4.043 124.360 120.400 -0.137 0.000 2.479 32 D HA 0.047 4.657 4.640 -0.050 0.000 0.257 32 D C 0.936 177.143 176.300 -0.154 0.000 1.230 32 D CA 0.160 54.032 54.000 -0.215 0.000 0.912 32 D CB 0.657 41.373 40.800 -0.141 0.000 1.130 32 D HN 0.571 nan 8.370 nan 0.000 0.515 33 E N 1.160 121.255 120.200 -0.175 0.000 2.273 33 E HA -0.215 4.105 4.350 -0.050 0.000 0.198 33 E C 1.358 177.924 176.600 -0.055 0.000 1.002 33 E CA 0.772 57.116 56.400 -0.094 0.000 0.828 33 E CB 0.064 29.716 29.700 -0.079 0.000 0.747 33 E HN 0.460 nan 8.360 nan 0.000 0.491 34 D N 0.228 120.596 120.400 -0.054 0.000 2.219 34 D HA -0.098 4.513 4.640 -0.050 0.000 0.205 34 D C 1.638 177.937 176.300 -0.002 0.000 0.970 34 D CA 0.864 54.861 54.000 -0.006 0.000 0.851 34 D CB 0.220 41.035 40.800 0.024 0.000 0.943 34 D HN 0.413 nan 8.370 nan 0.000 0.488 35 I N -2.913 117.640 120.570 -0.027 0.000 3.968 35 I HA 0.137 4.277 4.170 -0.050 0.000 0.328 35 I C 2.030 178.126 176.117 -0.034 0.000 1.290 35 I CA -0.224 61.058 61.300 -0.030 0.000 1.163 35 I CB -0.074 37.897 38.000 -0.048 0.000 1.024 35 I HN -0.224 nan 8.210 nan 0.000 0.413 36 I N 2.482 123.032 120.570 -0.033 0.000 2.113 36 I HA -0.190 3.950 4.170 -0.050 0.000 0.242 36 I C -0.153 175.953 176.117 -0.019 0.000 1.064 36 I CA 2.090 63.373 61.300 -0.028 0.000 1.320 36 I CB -1.727 36.257 38.000 -0.027 0.000 1.028 36 I HN 0.236 nan 8.210 nan 0.000 0.406 37 P HA -0.199 nan 4.420 nan 0.000 0.215 37 P C 1.821 179.112 177.300 -0.014 0.000 1.157 37 P CA 1.233 64.328 63.100 -0.007 0.000 0.868 37 P CB -0.002 31.698 31.700 0.000 0.000 0.788 38 L N -0.921 120.289 121.223 -0.023 0.000 2.017 38 L HA -0.139 4.172 4.340 -0.050 0.000 0.208 38 L C 2.188 179.030 176.870 -0.048 0.000 1.073 38 L CA 1.767 56.582 54.840 -0.043 0.000 0.745 38 L CB -1.418 40.603 42.059 -0.063 0.000 0.894 38 L HN -0.110 nan 8.230 nan 0.000 0.432 39 L N -0.744 120.455 121.223 -0.041 0.000 2.012 39 L HA -0.257 4.053 4.340 -0.050 0.000 0.210 39 L C 2.597 179.463 176.870 -0.007 0.000 1.073 39 L CA 1.612 56.435 54.840 -0.029 0.000 0.748 39 L CB -0.679 41.364 42.059 -0.026 0.000 0.891 39 L HN 0.267 nan 8.230 nan 0.000 0.431 40 K N -0.029 120.369 120.400 -0.005 0.000 2.097 40 K HA -0.217 4.074 4.320 -0.050 0.000 0.206 40 K C 2.169 178.778 176.600 0.014 0.000 1.049 40 K CA 1.137 57.429 56.287 0.007 0.000 0.933 40 K CB -0.073 32.430 32.500 0.004 0.000 0.717 40 K HN -0.001 nan 8.250 nan 0.000 0.442 41 K N 1.756 122.157 120.400 0.002 0.000 2.057 41 K HA -0.039 4.251 4.320 -0.050 0.000 0.206 41 K C 1.754 178.361 176.600 0.012 0.000 1.050 41 K CA 1.153 57.443 56.287 0.005 0.000 0.935 41 K CB -0.238 32.256 32.500 -0.010 0.000 0.715 41 K HN 0.056 nan 8.250 nan 0.000 0.439 42 I N 1.047 121.612 120.570 -0.010 0.000 2.226 42 I HA -0.286 3.854 4.170 -0.050 0.000 0.245 42 I C 1.716 177.888 176.117 0.093 0.000 1.100 42 I CA 1.205 62.499 61.300 -0.009 0.000 1.374 42 I CB -0.377 37.578 38.000 -0.074 0.000 1.057 42 I HN 0.236 nan 8.210 nan 0.000 0.413 43 N N 0.529 119.282 118.700 0.088 0.000 2.459 43 N HA -0.111 4.600 4.740 -0.050 0.000 0.181 43 N C 1.979 177.563 175.510 0.123 0.000 1.046 43 N CA 1.515 54.644 53.050 0.131 0.000 0.904 43 N CB -0.085 38.459 38.487 0.095 0.000 0.964 43 N HN 0.406 nan 8.380 nan 0.000 0.444 44 S N 0.171 115.926 115.700 0.092 0.000 2.481 44 S HA 0.024 4.464 4.470 -0.050 0.000 0.231 44 S C 0.902 175.565 174.600 0.104 0.000 0.996 44 S CA 0.022 58.271 58.200 0.081 0.000 0.942 44 S CB -0.074 63.158 63.200 0.054 0.000 0.768 44 S HN 0.001 nan 8.310 nan 0.000 0.520 45 I N 2.995 123.652 120.570 0.145 0.000 2.471 45 I HA 0.228 4.368 4.170 -0.050 0.000 0.286 45 I C 1.635 177.870 176.117 0.197 0.000 1.079 45 I CA -0.239 61.172 61.300 0.185 0.000 1.398 45 I CB 0.388 38.568 38.000 0.300 0.000 1.403 45 I HN 0.424 nan 8.210 nan 0.000 0.530 46 E N 5.325 125.597 120.200 0.120 0.000 2.130 46 E HA -0.247 4.073 4.350 -0.050 0.000 0.196 46 E C 0.863 177.512 176.600 0.082 0.000 0.998 46 E CA 1.574 58.035 56.400 0.103 0.000 0.806 46 E CB 0.254 29.976 29.700 0.036 0.000 0.738 46 E HN 0.585 nan 8.360 nan 0.000 0.459 47 N N -0.673 117.961 118.700 -0.111 0.000 2.461 47 N HA 0.029 4.739 4.740 -0.050 0.000 0.188 47 N C -0.920 174.339 175.510 -0.418 0.000 1.134 47 N CA 0.537 53.318 53.050 -0.448 0.000 0.878 47 N CB 0.240 38.305 38.487 -0.703 0.000 0.972 47 N HN 0.189 nan 8.380 nan 0.000 0.456 48 Y N -0.646 119.861 120.300 0.345 0.000 2.638 48 Y HA 0.560 5.103 4.550 -0.012 0.000 0.339 48 Y C -0.479 175.642 175.900 0.370 0.000 1.084 48 Y CA -1.570 56.724 58.100 0.323 0.000 1.068 48 Y CB 1.258 39.766 38.460 0.080 0.000 1.294 48 Y HN -0.081 nan 8.280 nan 0.000 0.480 49 F N -1.756 118.369 119.950 0.292 0.000 2.703 49 F HA 0.731 5.239 4.527 -0.031 0.000 0.308 49 F C -1.140 174.698 175.800 0.064 0.000 1.126 49 F CA -1.150 56.896 58.000 0.076 0.000 0.959 49 F CB 1.035 39.960 39.000 -0.124 0.000 1.297 49 F HN 0.443 nan 8.300 nan 0.000 0.441 50 T N -0.560 114.121 114.554 0.212 0.000 2.925 50 T HA 0.815 5.135 4.350 -0.050 0.000 0.285 50 T C -0.137 174.686 174.700 0.205 0.000 1.021 50 T CA 0.172 62.328 62.100 0.093 0.000 1.042 50 T CB 1.844 70.734 68.868 0.037 0.000 1.037 50 T HN 1.199 nan 8.240 nan 0.000 0.481 51 T N -1.466 113.168 114.554 0.133 0.000 2.555 51 T HA 0.468 4.788 4.350 -0.050 0.000 0.234 51 T C 0.168 174.887 174.700 0.032 0.000 0.837 51 T CA -0.816 61.366 62.100 0.137 0.000 1.163 51 T CB -0.112 68.876 68.868 0.201 0.000 1.556 51 T HN 0.537 nan 8.240 nan 0.000 0.520 52 S N 1.808 117.510 115.700 0.004 0.000 3.205 52 S HA 0.295 4.735 4.470 -0.050 0.000 0.381 52 S C -0.148 174.311 174.600 -0.234 0.000 1.122 52 S CA -0.242 57.893 58.200 -0.108 0.000 1.485 52 S CB -1.263 61.867 63.200 -0.117 0.000 1.058 52 S HN 0.648 nan 8.310 nan 0.000 0.570 53 S N 1.549 117.151 115.700 -0.163 0.000 2.634 53 S HA 0.853 5.293 4.470 -0.050 0.000 0.296 53 S C -0.171 174.343 174.600 -0.144 0.000 1.104 53 S CA -0.857 57.239 58.200 -0.174 0.000 0.920 53 S CB 1.560 64.690 63.200 -0.115 0.000 1.111 53 S HN 0.958 nan 8.310 nan 0.000 0.493 54 C N 0.084 119.302 119.300 -0.137 0.000 3.285 54 C HA 0.876 5.306 4.460 -0.050 0.000 0.325 54 C C 0.128 175.061 174.990 -0.096 0.000 1.304 54 C CA -1.013 57.940 59.018 -0.109 0.000 1.319 54 C CB 0.677 28.348 27.740 -0.116 0.000 1.640 54 C HN 0.930 nan 8.230 nan 0.000 0.477 55 S N 1.368 117.027 115.700 -0.068 0.000 2.686 55 S HA 0.763 5.203 4.470 -0.050 0.000 0.270 55 S C 0.561 175.119 174.600 -0.069 0.000 1.194 55 S CA 0.307 58.475 58.200 -0.053 0.000 0.990 55 S CB 0.357 63.548 63.200 -0.015 0.000 1.029 55 S HN 2.226 nan 8.310 nan 0.000 0.560 56 G N -0.383 108.362 108.800 -0.092 0.000 2.559 56 G HA2 0.407 4.337 3.960 -0.050 0.000 0.235 56 G HA3 0.407 4.337 3.960 -0.050 0.000 0.235 56 G C -0.337 174.593 174.900 0.050 0.000 1.266 56 G CA -0.499 44.516 45.100 -0.141 0.000 0.847 56 G HN 0.875 nan 8.290 nan 0.000 0.583 57 R N 0.565 121.105 120.500 0.067 0.000 2.668 57 R HA 0.515 4.825 4.340 -0.050 0.000 0.272 57 R C -1.294 175.081 176.300 0.124 0.000 1.019 57 R CA -0.833 55.333 56.100 0.109 0.000 0.894 57 R CB 1.493 31.820 30.300 0.044 0.000 1.228 57 R HN 0.449 nan 8.270 nan 0.000 0.460 58 I N 2.596 123.268 120.570 0.169 0.000 2.441 58 I HA 0.409 4.550 4.170 -0.050 0.000 0.295 58 I C -0.441 175.789 176.117 0.189 0.000 0.994 58 I CA -0.456 60.919 61.300 0.124 0.000 1.144 58 I CB 2.086 40.211 38.000 0.209 0.000 1.314 58 I HN 0.771 nan 8.210 nan 0.000 0.445 59 S N 5.070 120.759 115.700 -0.017 0.000 2.570 59 S HA 0.800 5.240 4.470 -0.050 0.000 0.270 59 S C -1.096 173.506 174.600 0.004 0.000 1.149 59 S CA -0.657 57.576 58.200 0.055 0.000 0.837 59 S CB 1.997 65.283 63.200 0.144 0.000 1.124 59 S HN 0.255 nan 8.310 nan 0.000 0.465 73 K N 1.105 121.377 120.400 -0.214 0.000 2.463 73 K HA 0.417 4.707 4.320 -0.050 0.000 0.255 73 K C -1.565 174.947 176.600 -0.147 0.000 0.942 73 K CA -0.407 55.859 56.287 -0.035 0.000 0.814 73 K CB 0.976 33.478 32.500 0.002 0.000 1.122 73 K HN 0.641 nan 8.250 nan 0.000 0.425 74 W N 6.871 128.156 121.300 -0.025 0.000 2.322 74 W HA 0.166 4.795 4.660 -0.051 0.000 0.307 74 W C 0.644 177.127 176.519 -0.060 0.000 1.220 74 W CA -0.437 56.875 57.345 -0.055 0.000 1.210 74 W CB 0.957 30.358 29.460 -0.098 0.000 1.223 74 W HN 0.639 nan 8.180 nan 0.000 0.511 75 L N 3.037 124.294 121.223 0.057 0.000 2.463 75 L HA 0.317 4.627 4.340 -0.050 0.000 0.219 75 L C 1.070 177.933 176.870 -0.010 0.000 1.088 75 L CA 0.346 55.212 54.840 0.044 0.000 0.849 75 L CB -0.001 42.095 42.059 0.061 0.000 1.012 75 L HN 0.395 nan 8.230 nan 0.000 0.468 76 G N 0.442 109.168 108.800 -0.123 0.000 2.755 76 G HA2 0.538 4.468 3.960 -0.050 0.000 0.297 76 G HA3 0.538 4.468 3.960 -0.050 0.000 0.297 76 G C -1.514 172.836 174.900 -0.918 0.000 1.441 76 G CA -0.493 44.252 45.100 -0.592 0.000 0.964 76 G HN -0.102 nan 8.290 nan 0.000 0.540 77 K N 1.253 120.841 120.400 -1.354 0.000 2.535 77 K HA 0.488 4.778 4.320 -0.050 0.000 0.250 77 K C -1.573 174.409 176.600 -1.029 0.000 0.948 77 K CA -0.821 54.940 56.287 -0.876 0.000 0.796 77 K CB 2.571 34.806 32.500 -0.442 0.000 1.216 77 K HN 0.523 nan 8.250 nan 0.000 0.432 78 W N 2.011 123.267 121.300 -0.073 0.000 3.138 78 W HA 0.139 4.768 4.660 -0.052 0.000 0.331 78 W C 0.127 176.581 176.519 -0.109 0.000 1.166 78 W CA -0.755 56.495 57.345 -0.159 0.000 1.212 78 W CB 1.415 30.823 29.460 -0.087 0.000 1.399 78 W HN 0.795 nan 8.180 nan 0.000 0.514 79 H N -0.090 119.110 119.070 0.216 0.000 2.524 79 H HA 0.450 4.976 4.556 -0.050 0.000 0.297 79 H C 0.001 175.414 175.328 0.142 0.000 1.115 79 H CA -0.549 55.578 56.048 0.133 0.000 1.027 79 H CB 0.049 29.849 29.762 0.063 0.000 1.591 79 H HN 0.419 nan 8.280 nan 0.000 0.543 80 R N -1.710 118.970 120.500 0.300 0.000 2.756 80 R HA 0.358 4.668 4.340 -0.050 0.000 0.273 80 R C -1.248 175.140 176.300 0.147 0.000 1.030 80 R CA -1.080 55.165 56.100 0.241 0.000 0.887 80 R CB 0.982 31.429 30.300 0.244 0.000 1.274 80 R HN 0.138 nan 8.270 nan 0.000 0.461 81 E N 1.362 121.619 120.200 0.095 0.000 2.366 81 E HA 0.155 4.475 4.350 -0.050 0.000 0.266 81 E C 0.327 176.905 176.600 -0.037 0.000 1.015 81 E CA -0.306 56.117 56.400 0.037 0.000 0.906 81 E CB 1.063 30.777 29.700 0.023 0.000 0.979 81 E HN 0.384 nan 8.360 nan 0.000 0.443 82 V N 0.591 120.440 119.914 -0.109 0.000 3.134 82 V HA 0.531 4.621 4.120 -0.050 0.000 0.313 82 V C 0.203 176.147 176.094 -0.250 0.000 1.069 82 V CA -0.858 61.263 62.300 -0.299 0.000 1.048 82 V CB 1.712 33.196 31.823 -0.566 0.000 1.119 82 V HN 0.656 nan 8.190 nan 0.000 0.461 83 S N 1.683 117.200 115.700 -0.305 0.000 2.608 83 S HA 0.490 4.930 4.470 -0.050 0.000 0.291 83 S C 0.580 174.986 174.600 -0.324 0.000 1.146 83 S CA -0.250 57.809 58.200 -0.237 0.000 1.043 83 S CB 1.519 64.646 63.200 -0.123 0.000 1.037 83 S HN 1.157 nan 8.310 nan 0.000 0.520 84 L N 1.269 122.233 121.223 -0.432 0.000 2.046 84 L HA 0.009 4.319 4.340 -0.050 0.000 0.208 84 L C 1.820 178.417 176.870 -0.456 0.000 1.077 84 L CA 1.877 56.411 54.840 -0.511 0.000 0.747 84 L CB -1.197 40.441 42.059 -0.701 0.000 0.896 84 L HN 0.839 nan 8.230 nan 0.000 0.432 85 Y N 0.666 120.927 120.300 -0.064 0.000 2.293 85 Y HA -0.155 4.365 4.550 -0.049 0.000 0.291 85 Y C 2.567 178.457 175.900 -0.016 0.000 1.137 85 Y CA 1.238 59.319 58.100 -0.030 0.000 1.202 85 Y CB -0.960 37.489 38.460 -0.019 0.000 0.990 85 Y HN 0.502 nan 8.280 nan 0.000 0.537 86 E N -0.359 119.858 120.200 0.028 0.000 2.152 86 E HA -0.097 4.223 4.350 -0.050 0.000 0.192 86 E C 1.928 178.571 176.600 0.073 0.000 0.983 86 E CA 1.507 57.938 56.400 0.051 0.000 0.818 86 E CB -0.687 28.977 29.700 -0.059 0.000 0.758 86 E HN 0.297 nan 8.360 nan 0.000 0.467 87 V N 1.826 121.672 119.914 -0.112 0.000 2.379 87 V HA -0.210 3.880 4.120 -0.050 0.000 0.245 87 V C 2.509 178.686 176.094 0.139 0.000 1.044 87 V CA 1.291 63.612 62.300 0.035 0.000 1.036 87 V CB -0.482 31.321 31.823 -0.033 0.000 0.664 87 V HN 0.259 nan 8.190 nan 0.000 0.453 88 L N -0.040 121.226 121.223 0.071 0.000 2.042 88 L HA -0.219 4.091 4.340 -0.050 0.000 0.210 88 L C 2.682 179.628 176.870 0.128 0.000 1.076 88 L CA 1.842 56.737 54.840 0.092 0.000 0.749 88 L CB -0.468 41.648 42.059 0.095 0.000 0.893 88 L HN 0.377 nan 8.230 nan 0.000 0.432 89 E N 0.256 120.548 120.200 0.152 0.000 2.110 89 E HA -0.190 4.130 4.350 -0.050 0.000 0.193 89 E C 2.047 178.746 176.600 0.166 0.000 0.988 89 E CA 1.438 57.929 56.400 0.150 0.000 0.804 89 E CB -0.061 29.734 29.700 0.158 0.000 0.745 89 E HN 0.394 nan 8.360 nan 0.000 0.458 90 A N 0.413 123.371 122.820 0.230 0.000 1.898 90 A HA -0.095 4.195 4.320 -0.050 0.000 0.216 90 A C 2.336 180.024 177.584 0.173 0.000 1.181 90 A CA 1.350 53.526 52.037 0.233 0.000 0.620 90 A CB -0.646 18.585 19.000 0.384 0.000 0.819 90 A HN 0.337 nan 8.150 nan 0.000 0.442 91 I N -0.301 120.369 120.570 0.166 0.000 2.286 91 I HA -0.263 3.878 4.170 -0.050 0.000 0.248 91 I C 2.090 178.274 176.117 0.112 0.000 1.115 91 I CA 1.382 62.751 61.300 0.116 0.000 1.392 91 I CB -0.242 37.810 38.000 0.087 0.000 1.065 91 I HN 0.283 nan 8.210 nan 0.000 0.418 92 K N 0.782 121.244 120.400 0.102 0.000 2.442 92 K HA -0.138 4.152 4.320 -0.050 0.000 0.198 92 K C 1.701 178.347 176.600 0.078 0.000 1.042 92 K CA 0.822 57.158 56.287 0.082 0.000 0.958 92 K CB -0.053 32.491 32.500 0.072 0.000 0.766 92 K HN 0.310 nan 8.250 nan 0.000 0.474 93 K N 0.121 120.578 120.400 0.096 0.000 2.426 93 K HA -0.030 4.261 4.320 -0.050 0.000 0.193 93 K C 0.292 176.943 176.600 0.086 0.000 1.028 93 K CA -0.079 56.254 56.287 0.077 0.000 1.047 93 K CB 0.032 32.579 32.500 0.079 0.000 0.821 93 K HN 0.109 nan 8.250 nan 0.000 0.513 94 H N 0.928 119.996 119.070 -0.004 0.000 3.034 94 H HA 0.029 4.555 4.556 -0.049 0.000 0.324 94 H C 0.767 176.074 175.328 -0.034 0.000 1.015 94 H CA 0.729 56.760 56.048 -0.029 0.000 1.429 94 H CB 0.527 30.257 29.762 -0.053 0.000 1.429 94 H HN -0.096 nan 8.280 nan 0.000 0.585 95 R N 2.505 122.739 120.500 -0.444 0.000 2.428 95 R HA 0.148 4.458 4.340 -0.050 0.000 0.193 95 R C -0.108 175.914 176.300 -0.463 0.000 0.852 95 R CA 0.786 56.647 56.100 -0.399 0.000 1.055 95 R CB -0.199 30.005 30.300 -0.160 0.000 1.343 95 R HN 0.663 nan 8.270 nan 0.000 0.655 96 S N -1.127 114.377 115.700 -0.327 0.000 2.618 96 S HA 0.749 5.189 4.470 -0.050 0.000 0.277 96 S C 0.313 174.944 174.600 0.051 0.000 1.138 96 S CA -0.086 58.029 58.200 -0.142 0.000 0.844 96 S CB 2.792 65.953 63.200 -0.064 0.000 1.127 96 S HN 0.551 nan 8.310 nan 0.000 0.474 97 G N 1.128 109.973 108.800 0.075 0.000 2.693 97 G HA2 -0.115 3.816 3.960 -0.050 0.000 0.226 97 G HA3 -0.115 3.816 3.960 -0.050 0.000 0.226 97 G C -1.040 173.957 174.900 0.161 0.000 1.354 97 G CA -0.435 44.735 45.100 0.116 0.000 0.873 97 G HN 1.017 nan 8.290 nan 0.000 0.562 98 Q N -0.644 119.226 119.800 0.117 0.000 2.267 98 Q HA 0.559 4.870 4.340 -0.050 0.000 0.255 98 Q C -0.188 175.744 176.000 -0.113 0.000 0.923 98 Q CA -0.619 55.183 55.803 -0.002 0.000 0.925 98 Q CB 1.993 30.823 28.738 0.154 0.000 1.195 98 Q HN 0.623 nan 8.270 nan 0.000 0.417 99 L N 3.488 124.434 121.223 -0.461 0.000 2.272 99 L HA 0.463 4.773 4.340 -0.050 0.000 0.289 99 L C -1.794 174.799 176.870 -0.461 0.000 1.032 99 L CA -0.023 54.489 54.840 -0.546 0.000 0.810 99 L CB 0.418 41.850 42.059 -1.045 0.000 1.205 99 L HN 0.550 nan 8.230 nan 0.000 0.422 100 W N 4.700 125.914 121.300 -0.142 0.000 2.761 100 W HA 0.484 5.116 4.660 -0.047 0.000 0.340 100 W C -1.043 175.508 176.519 0.053 0.000 1.072 100 W CA -0.463 56.865 57.345 -0.028 0.000 1.215 100 W CB 1.535 30.966 29.460 -0.048 0.000 1.420 100 W HN 0.388 nan 8.180 nan 0.000 0.519 101 F N 4.292 124.393 119.950 0.251 0.000 2.426 101 F HA 0.705 5.203 4.527 -0.049 0.000 0.348 101 F C -1.162 174.781 175.800 0.238 0.000 1.124 101 F CA -0.813 57.309 58.000 0.202 0.000 1.008 101 F CB 0.460 39.549 39.000 0.149 0.000 1.139 101 F HN 0.095 nan 8.300 nan 0.000 0.452 102 L N 6.682 127.741 121.223 -0.273 0.000 2.342 102 L HA 0.768 5.078 4.340 -0.050 0.000 0.271 102 L C -1.131 175.604 176.870 -0.224 0.000 1.008 102 L CA -1.326 53.440 54.840 -0.123 0.000 0.818 102 L CB 2.016 44.061 42.059 -0.024 0.000 1.296 102 L HN 0.310 nan 8.230 nan 0.000 0.427 103 V N 2.615 122.526 119.914 -0.006 0.000 2.531 103 V HA 0.578 4.668 4.120 -0.050 0.000 0.301 103 V C -0.407 175.769 176.094 0.137 0.000 1.034 103 V CA -0.696 61.660 62.300 0.094 0.000 0.865 103 V CB 1.976 33.921 31.823 0.204 0.000 0.995 103 V HN 0.638 nan 8.190 nan 0.000 0.424 104 R N 2.040 122.609 120.500 0.116 0.000 2.670 104 R HA 0.583 4.894 4.340 -0.050 0.000 0.289 104 R C -0.065 176.157 176.300 -0.130 0.000 0.965 104 R CA -0.481 55.639 56.100 0.033 0.000 0.899 104 R CB 2.188 32.483 30.300 -0.008 0.000 1.173 104 R HN 0.759 nan 8.270 nan 0.000 0.456 105 S N 3.107 118.654 115.700 -0.255 0.000 2.603 105 S HA 0.383 4.824 4.470 -0.050 0.000 0.268 105 S C -1.990 172.312 174.600 -0.497 0.000 1.317 105 S CA -1.043 56.681 58.200 -0.793 0.000 1.012 105 S CB 0.498 63.496 63.200 -0.336 0.000 0.926 105 S HN 0.329 nan 8.310 nan 0.000 0.539 106 P HA 0.284 nan 4.420 nan 0.000 0.272 106 P C -0.932 176.303 177.300 -0.108 0.000 1.223 106 P CA -0.342 62.632 63.100 -0.210 0.000 0.784 106 P CB 0.323 31.960 31.700 -0.104 0.000 0.923 107 I N 2.218 122.723 120.570 -0.109 0.000 2.569 107 I HA 0.380 4.520 4.170 -0.050 0.000 0.290 107 I C -1.430 174.612 176.117 -0.125 0.000 1.088 107 I CA -1.290 59.957 61.300 -0.087 0.000 1.047 107 I CB 1.318 39.261 38.000 -0.096 0.000 1.237 107 I HN 0.175 nan 8.210 nan 0.000 0.421 108 L N 7.093 128.266 121.223 -0.082 0.000 2.365 108 L HA 0.550 4.860 4.340 -0.050 0.000 0.273 108 L C -0.794 176.128 176.870 0.087 0.000 1.000 108 L CA -0.715 54.078 54.840 -0.078 0.000 0.819 108 L CB 1.975 43.954 42.059 -0.133 0.000 1.284 108 L HN 0.528 nan 8.230 nan 0.000 0.418 109 H N 1.988 121.010 119.070 -0.080 0.000 2.511 109 H HA 0.576 5.096 4.556 -0.061 0.000 0.328 109 H C -1.091 174.173 175.328 -0.107 0.000 1.044 109 H CA -0.873 55.133 56.048 -0.070 0.000 1.212 109 H CB 2.310 32.048 29.762 -0.040 0.000 1.428 109 H HN 0.220 nan 8.280 nan 0.000 0.483 110 V N 2.954 122.848 119.914 -0.034 0.000 2.531 110 V HA 0.380 4.470 4.120 -0.050 0.000 0.301 110 V C 0.593 176.547 176.094 -0.234 0.000 1.034 110 V CA -0.917 61.286 62.300 -0.162 0.000 0.865 110 V CB 1.792 33.533 31.823 -0.137 0.000 0.995 110 V HN 0.926 nan 8.190 nan 0.000 0.424 111 G N 2.561 110.932 108.800 -0.715 0.000 2.448 111 G HA2 0.726 4.656 3.960 -0.050 0.000 0.285 111 G HA3 0.726 4.656 3.960 -0.050 0.000 0.285 111 G C -0.457 174.417 174.900 -0.044 0.000 1.176 111 G CA 0.034 44.740 45.100 -0.656 0.000 0.852 111 G HN 1.231 nan 8.290 nan 0.000 0.530 112 A N 1.388 124.409 122.820 0.335 0.000 2.515 112 A HA 0.630 4.920 4.320 -0.050 0.000 0.298 112 A C 0.842 178.509 177.584 0.137 0.000 1.059 112 A CA -0.677 51.477 52.037 0.196 0.000 0.698 112 A CB 1.634 20.591 19.000 -0.073 0.000 1.289 112 A HN 0.617 nan 8.150 nan 0.000 0.404 113 K N -0.051 120.116 120.400 -0.388 0.000 2.026 113 K HA -0.043 4.247 4.320 -0.050 0.000 0.208 113 K C 0.878 177.396 176.600 -0.138 0.000 1.048 113 K CA 2.049 58.044 56.287 -0.486 0.000 0.929 113 K CB -0.122 31.930 32.500 -0.747 0.000 0.713 113 K HN 0.902 nan 8.250 nan 0.000 0.439 114 T N -2.641 111.809 114.554 -0.174 0.000 2.916 114 T HA 0.236 4.556 4.350 -0.050 0.000 0.292 114 T C 0.710 175.288 174.700 -0.203 0.000 1.064 114 T CA -0.937 61.115 62.100 -0.081 0.000 1.011 114 T CB 1.576 70.385 68.868 -0.098 0.000 1.152 114 T HN -0.059 nan 8.240 nan 0.000 0.510 115 L N 0.878 122.023 121.223 -0.130 0.000 2.083 115 L HA 0.071 4.381 4.340 -0.050 0.000 0.209 115 L C 2.633 179.320 176.870 -0.305 0.000 1.083 115 L CA 2.268 56.929 54.840 -0.299 0.000 0.752 115 L CB -0.899 40.941 42.059 -0.365 0.000 0.899 115 L HN 0.992 nan 8.230 nan 0.000 0.433 116 E N -0.819 119.272 120.200 -0.181 0.000 2.085 116 E HA -0.263 4.057 4.350 -0.050 0.000 0.194 116 E C 1.656 178.166 176.600 -0.149 0.000 0.994 116 E CA 1.608 57.929 56.400 -0.130 0.000 0.801 116 E CB -0.106 29.551 29.700 -0.072 0.000 0.743 116 E HN 0.564 nan 8.360 nan 0.000 0.453 117 D N 0.345 120.626 120.400 -0.199 0.000 2.117 117 D HA -0.173 4.437 4.640 -0.050 0.000 0.197 117 D C 1.885 178.139 176.300 -0.076 0.000 0.987 117 D CA 1.419 55.320 54.000 -0.164 0.000 0.829 117 D CB -0.321 40.225 40.800 -0.423 0.000 0.961 117 D HN 0.338 nan 8.370 nan 0.000 0.460 118 A N 0.853 123.455 122.820 -0.363 0.000 1.877 118 A HA -0.136 4.154 4.320 -0.050 0.000 0.216 118 A C 2.598 180.037 177.584 -0.241 0.000 1.186 118 A CA 1.311 53.080 52.037 -0.447 0.000 0.620 118 A CB -0.807 17.472 19.000 -1.202 0.000 0.822 118 A HN 0.142 nan 8.150 nan 0.000 0.443 119 V N 0.229 120.011 119.914 -0.221 0.000 2.343 119 V HA -0.271 3.819 4.120 -0.050 0.000 0.247 119 V C 2.434 178.482 176.094 -0.076 0.000 1.051 119 V CA 2.313 64.539 62.300 -0.125 0.000 1.036 119 V CB -0.696 31.061 31.823 -0.109 0.000 0.654 119 V HN 0.533 nan 8.190 nan 0.000 0.451 120 K N -0.437 119.929 120.400 -0.056 0.000 2.097 120 K HA -0.192 4.098 4.320 -0.050 0.000 0.206 120 K C 2.092 178.670 176.600 -0.037 0.000 1.049 120 K CA 1.438 57.711 56.287 -0.024 0.000 0.933 120 K CB -0.334 32.172 32.500 0.010 0.000 0.717 120 K HN 0.294 nan 8.250 nan 0.000 0.442 121 L N 0.796 121.986 121.223 -0.055 0.000 2.072 121 L HA -0.119 4.191 4.340 -0.050 0.000 0.205 121 L C 2.002 178.805 176.870 -0.111 0.000 1.079 121 L CA 1.375 56.130 54.840 -0.142 0.000 0.752 121 L CB -0.302 41.602 42.059 -0.257 0.000 0.906 121 L HN -0.130 nan 8.230 nan 0.000 0.436 122 V N 0.545 120.408 119.914 -0.084 0.000 2.287 122 V HA -0.305 3.785 4.120 -0.050 0.000 0.248 122 V C 2.424 178.503 176.094 -0.026 0.000 1.053 122 V CA 1.988 64.258 62.300 -0.050 0.000 1.027 122 V CB -0.924 30.876 31.823 -0.038 0.000 0.646 122 V HN 0.520 nan 8.190 nan 0.000 0.447 123 N N 0.053 118.736 118.700 -0.028 0.000 2.104 123 N HA -0.158 4.552 4.740 -0.050 0.000 0.190 123 N C 1.769 177.275 175.510 -0.007 0.000 1.024 123 N CA 1.488 54.530 53.050 -0.014 0.000 0.853 123 N CB -0.521 37.956 38.487 -0.016 0.000 1.008 123 N HN 0.469 nan 8.380 nan 0.000 0.424 124 L N 0.493 121.703 121.223 -0.021 0.000 2.027 124 L HA -0.102 4.208 4.340 -0.050 0.000 0.206 124 L C 2.105 178.982 176.870 0.012 0.000 1.074 124 L CA 1.341 56.173 54.840 -0.014 0.000 0.745 124 L CB -0.364 41.670 42.059 -0.041 0.000 0.898 124 L HN 0.113 nan 8.230 nan 0.000 0.433 125 A N -0.564 122.253 122.820 -0.005 0.000 1.883 125 A HA -0.186 4.104 4.320 -0.050 0.000 0.217 125 A C 2.188 179.874 177.584 0.169 0.000 1.186 125 A CA 1.997 54.065 52.037 0.051 0.000 0.624 125 A CB -1.024 17.949 19.000 -0.045 0.000 0.822 125 A HN 0.339 nan 8.150 nan 0.000 0.444 126 V N 1.014 120.984 119.914 0.095 0.000 2.407 126 V HA -0.239 3.851 4.120 -0.050 0.000 0.248 126 V C 2.937 179.067 176.094 0.060 0.000 1.055 126 V CA 2.347 64.695 62.300 0.079 0.000 1.049 126 V CB -0.846 30.997 31.823 0.032 0.000 0.662 126 V HN 0.835 nan 8.190 nan 0.000 0.455 127 S N -1.641 114.089 115.700 0.049 0.000 2.474 127 S HA -0.160 4.280 4.470 -0.050 0.000 0.235 127 S C 1.568 176.198 174.600 0.049 0.000 0.997 127 S CA 1.291 59.512 58.200 0.034 0.000 0.949 127 S CB -0.775 62.438 63.200 0.022 0.000 0.766 127 S HN 0.571 nan 8.310 nan 0.000 0.517 128 C N 1.122 120.483 119.300 0.103 0.000 2.754 128 C HA 0.671 5.101 4.460 -0.050 0.000 0.276 128 C C 1.971 177.008 174.990 0.078 0.000 1.264 128 C CA -0.186 58.911 59.018 0.132 0.000 1.700 128 C CB -1.010 26.866 27.740 0.227 0.000 1.885 128 C HN 0.868 nan 8.230 nan 0.000 0.607 129 G N 0.134 108.943 108.800 0.015 0.000 2.201 129 G HA2 -0.212 3.718 3.960 -0.050 0.000 0.212 129 G HA3 -0.212 3.718 3.960 -0.050 0.000 0.212 129 G C -0.047 174.699 174.900 -0.258 0.000 0.994 129 G CA -0.460 44.548 45.100 -0.153 0.000 0.644 129 G HN 0.417 nan 8.290 nan 0.000 0.508 130 F N 2.361 122.325 119.950 0.023 0.000 2.467 130 F HA 0.438 4.941 4.527 -0.039 0.000 0.349 130 F C 1.660 177.469 175.800 0.015 0.000 1.182 130 F CA -0.653 57.370 58.000 0.037 0.000 1.279 130 F CB 0.947 39.964 39.000 0.029 0.000 1.626 130 F HN -0.166 nan 8.300 nan 0.000 0.596 131 K N 0.240 120.670 120.400 0.049 0.000 2.280 131 K HA -0.156 4.134 4.320 -0.050 0.000 0.202 131 K C 0.907 177.452 176.600 -0.091 0.000 1.047 131 K CA 1.160 57.408 56.287 -0.064 0.000 0.942 131 K CB -0.302 32.079 32.500 -0.198 0.000 0.739 131 K HN 0.477 nan 8.250 nan 0.000 0.457 132 Y N 1.285 121.641 120.300 0.093 0.000 2.495 132 Y HA 0.144 4.656 4.550 -0.064 0.000 0.293 132 Y C 0.369 176.313 175.900 0.073 0.000 1.186 132 Y CA -0.627 57.518 58.100 0.074 0.000 1.266 132 Y CB -0.047 38.456 38.460 0.071 0.000 1.101 132 Y HN -0.195 nan 8.280 nan 0.000 0.517 133 S N 1.634 117.457 115.700 0.205 0.000 2.572 133 S HA 0.295 4.735 4.470 -0.050 0.000 0.279 133 S C 0.160 174.818 174.600 0.096 0.000 1.341 133 S CA -0.280 57.998 58.200 0.129 0.000 1.043 133 S CB 0.392 63.645 63.200 0.087 0.000 0.887 133 S HN 0.724 nan 8.310 nan 0.000 0.516 134 N N 0.119 118.857 118.700 0.064 0.000 3.308 134 N HA 0.441 5.151 4.740 -0.050 0.000 0.276 134 N C -1.850 173.681 175.510 0.035 0.000 1.533 134 N CA -0.882 52.199 53.050 0.052 0.000 0.878 134 N CB 0.499 39.029 38.487 0.072 0.000 1.566 134 N HN 0.415 nan 8.380 nan 0.000 0.546 135 I N 0.028 120.626 120.570 0.046 0.000 2.339 135 I HA 0.313 4.454 4.170 -0.050 0.000 0.290 135 I C -0.197 175.945 176.117 0.041 0.000 0.994 135 I CA -0.641 60.708 61.300 0.082 0.000 1.191 135 I CB 1.394 39.474 38.000 0.133 0.000 1.343 135 I HN 0.459 nan 8.210 nan 0.000 0.458 136 K N 4.157 124.559 120.400 0.003 0.000 2.138 136 K HA 0.414 4.704 4.320 -0.050 0.000 0.263 136 K C -0.432 176.128 176.600 -0.067 0.000 0.965 136 K CA -0.388 55.867 56.287 -0.054 0.000 0.868 136 K CB 1.620 34.037 32.500 -0.138 0.000 1.083 136 K HN 0.513 nan 8.250 nan 0.000 0.443 137 S N 4.372 120.035 115.700 -0.062 0.000 2.457 137 S HA 0.468 4.908 4.470 -0.050 0.000 0.289 137 S C -0.110 174.448 174.600 -0.070 0.000 1.163 137 S CA -0.895 57.264 58.200 -0.070 0.000 1.078 137 S CB 0.107 63.279 63.200 -0.047 0.000 0.987 137 S HN 0.535 nan 8.310 nan 0.000 0.482 144 I N -1.397 119.114 120.570 -0.100 0.000 3.102 144 I HA 0.754 4.894 4.170 -0.050 0.000 0.310 144 I C -1.263 174.940 176.117 0.144 0.000 1.246 144 I CA -1.083 60.269 61.300 0.086 0.000 0.979 144 I CB 2.326 40.281 38.000 -0.075 0.000 1.267 144 I HN 0.167 nan 8.210 nan 0.000 0.451 145 V N 1.956 121.935 119.914 0.110 0.000 2.481 145 V HA 0.422 4.512 4.120 -0.050 0.000 0.286 145 V C -0.175 175.896 176.094 -0.039 0.000 1.042 145 V CA -0.244 62.072 62.300 0.028 0.000 0.928 145 V CB 1.357 33.167 31.823 -0.022 0.000 0.986 145 V HN 0.819 nan 8.190 nan 0.000 0.462 146 E N 4.236 124.418 120.200 -0.029 0.000 2.187 146 E HA 0.570 4.890 4.350 -0.050 0.000 0.268 146 E C -1.418 175.197 176.600 0.026 0.000 0.896 146 E CA -0.638 55.773 56.400 0.018 0.000 0.766 146 E CB 1.604 31.307 29.700 0.004 0.000 1.142 146 E HN 0.620 nan 8.360 nan 0.000 0.408 147 I N 4.753 125.327 120.570 0.008 0.000 2.362 147 I HA 0.477 4.617 4.170 -0.050 0.000 0.289 147 I C -0.093 176.042 176.117 0.031 0.000 0.994 147 I CA -0.578 60.689 61.300 -0.056 0.000 1.158 147 I CB 1.441 39.281 38.000 -0.266 0.000 1.315 147 I HN 0.417 nan 8.210 nan 0.000 0.451 148 R N 4.068 124.683 120.500 0.193 0.000 2.643 148 R HA 0.495 4.805 4.340 -0.050 0.000 0.269 148 R C -1.324 175.230 176.300 0.424 0.000 1.037 148 R CA -0.339 55.928 56.100 0.280 0.000 0.894 148 R CB 2.416 32.821 30.300 0.175 0.000 1.238 148 R HN 0.643 nan 8.270 nan 0.000 0.459 149 S N -0.699 115.216 115.700 0.359 0.000 2.690 149 S HA 0.292 4.732 4.470 -0.050 0.000 0.285 149 S C 0.899 175.677 174.600 0.296 0.000 1.135 149 S CA 0.170 58.501 58.200 0.219 0.000 1.020 149 S CB 1.162 64.405 63.200 0.071 0.000 1.159 149 S HN 0.703 nan 8.310 nan 0.000 0.534 150 T N -1.061 113.638 114.554 0.242 0.000 3.010 150 T HA 0.327 4.648 4.350 -0.050 0.000 0.257 150 T C 0.006 174.856 174.700 0.250 0.000 1.020 150 T CA -0.128 62.144 62.100 0.288 0.000 0.938 150 T CB -0.185 68.769 68.868 0.144 0.000 1.049 150 T HN 0.437 nan 8.240 nan 0.000 0.522 151 E N 2.245 122.625 120.200 0.299 0.000 2.705 151 E HA 0.249 4.569 4.350 -0.050 0.000 0.272 151 E C 0.514 177.307 176.600 0.322 0.000 1.528 151 E CA -0.138 56.398 56.400 0.228 0.000 1.750 151 E CB -0.245 29.443 29.700 -0.020 0.000 1.439 151 E HN 0.521 nan 8.360 nan 0.000 0.449 155 V N 1.799 122.053 119.914 0.568 0.000 2.370 155 V HA 0.417 4.507 4.120 -0.050 0.000 0.279 155 V C 0.076 176.292 176.094 0.203 0.000 1.029 155 V CA -0.877 61.667 62.300 0.407 0.000 0.870 155 V CB 1.433 33.462 31.823 0.343 0.000 0.984 155 V HN 0.445 nan 8.190 nan 0.000 0.451 156 L N 5.837 126.968 121.223 -0.153 0.000 2.361 156 L HA 0.334 4.644 4.340 -0.050 0.000 0.278 156 L C 0.603 177.319 176.870 -0.256 0.000 1.113 156 L CA 0.712 55.178 54.840 -0.623 0.000 0.849 156 L CB 0.399 42.032 42.059 -0.709 0.000 1.155 156 L HN 0.620 nan 8.230 nan 0.000 0.452 157 L N 4.804 125.843 121.223 -0.308 0.000 2.575 157 L HA 0.536 4.846 4.340 -0.050 0.000 0.228 157 L C 0.935 177.531 176.870 -0.456 0.000 1.075 157 L CA 0.343 55.048 54.840 -0.224 0.000 0.867 157 L CB -0.016 41.956 42.059 -0.146 0.000 1.097 157 L HN 0.827 nan 8.230 nan 0.000 0.485 158 G N -0.095 108.271 108.800 -0.723 0.000 2.320 158 G HA2 0.345 4.275 3.960 -0.050 0.000 0.296 158 G HA3 0.345 4.275 3.960 -0.050 0.000 0.296 158 G C -2.033 172.355 174.900 -0.855 0.000 1.306 158 G CA -0.396 43.853 45.100 -1.419 0.000 0.836 158 G HN -0.090 nan 8.290 nan 0.000 0.517 159 E N -0.369 119.458 120.200 -0.623 0.000 2.363 159 E HA 0.404 4.724 4.350 -0.050 0.000 0.281 159 E C -0.453 176.200 176.600 0.088 0.000 0.953 159 E CA -0.728 55.639 56.400 -0.055 0.000 0.778 159 E CB 1.102 30.855 29.700 0.089 0.000 1.220 159 E HN 0.508 nan 8.360 nan 0.000 0.431 160 N N 2.434 121.200 118.700 0.109 0.000 2.714 160 N HA -0.263 4.448 4.740 -0.050 0.000 0.252 160 N C 0.608 176.017 175.510 -0.167 0.000 1.014 160 N CA 1.671 54.695 53.050 -0.043 0.000 0.735 160 N CB -1.208 37.281 38.487 0.003 0.000 0.924 160 N HN 1.005 nan 8.380 nan 0.000 0.540 161 G N -1.018 107.502 108.800 -0.467 0.000 2.225 161 G HA2 -0.353 3.577 3.960 -0.050 0.000 0.254 161 G HA3 -0.353 3.577 3.960 -0.050 0.000 0.254 161 G C -0.120 174.715 174.900 -0.107 0.000 0.988 161 G CA 0.697 45.554 45.100 -0.404 0.000 0.625 161 G HN 0.612 nan 8.290 nan 0.000 0.527 162 E N 1.259 121.425 120.200 -0.058 0.000 2.134 162 E HA 0.564 4.885 4.350 -0.050 0.000 0.278 162 E C 0.408 176.836 176.600 -0.288 0.000 0.959 162 E CA -0.953 55.401 56.400 -0.076 0.000 0.783 162 E CB 0.283 30.000 29.700 0.028 0.000 1.095 162 E HN 0.166 nan 8.360 nan 0.000 0.399 163 I N 6.178 126.640 120.570 -0.180 0.000 2.395 163 I HA 0.092 4.232 4.170 -0.050 0.000 0.289 163 I C 0.523 176.545 176.117 -0.160 0.000 1.023 163 I CA -0.267 60.876 61.300 -0.262 0.000 1.350 163 I CB 0.201 38.144 38.000 -0.096 0.000 1.409 163 I HN 0.627 nan 8.210 nan 0.000 0.507 164 F N 4.773 124.664 119.950 -0.099 0.000 2.698 164 F HA 0.071 4.568 4.527 -0.050 0.000 0.295 164 F C 1.004 176.694 175.800 -0.184 0.000 1.124 164 F CA -0.191 57.727 58.000 -0.135 0.000 1.426 164 F CB -0.624 38.275 39.000 -0.167 0.000 1.120 164 F HN 0.306 nan 8.300 nan 0.000 0.583 165 V N -1.888 117.999 119.914 -0.045 0.000 2.975 165 V HA 0.979 5.070 4.120 -0.050 0.000 0.318 165 V C 0.313 176.381 176.094 -0.043 0.000 1.077 165 V CA -0.753 61.455 62.300 -0.153 0.000 1.000 165 V CB 1.038 32.703 31.823 -0.264 0.000 1.066 165 V HN 0.066 nan 8.190 nan 0.000 0.452 166 G N 0.254 109.048 108.800 -0.011 0.000 2.552 166 G HA2 0.434 4.365 3.960 -0.050 0.000 0.318 166 G HA3 0.434 4.365 3.960 -0.050 0.000 0.318 166 G C 0.230 175.166 174.900 0.060 0.000 1.240 166 G CA 0.099 45.216 45.100 0.029 0.000 1.002 166 G HN 0.997 nan 8.290 nan 0.000 0.493 167 E N -0.783 119.441 120.200 0.040 0.000 2.110 167 E HA -0.179 4.141 4.350 -0.050 0.000 0.193 167 E C 1.962 178.568 176.600 0.010 0.000 0.988 167 E CA 1.489 57.903 56.400 0.023 0.000 0.804 167 E CB 0.033 29.751 29.700 0.030 0.000 0.745 167 E HN 0.685 nan 8.360 nan 0.000 0.458 168 E N -0.641 119.577 120.200 0.030 0.000 2.077 168 E HA -0.238 4.082 4.350 -0.050 0.000 0.193 168 E C 1.906 178.516 176.600 0.016 0.000 0.989 168 E CA 1.116 57.524 56.400 0.014 0.000 0.800 168 E CB -0.232 29.485 29.700 0.028 0.000 0.746 168 E HN 0.384 nan 8.360 nan 0.000 0.452 169 Y N 0.593 120.854 120.300 -0.064 0.000 2.145 169 Y HA -0.224 4.297 4.550 -0.049 0.000 0.286 169 Y C 2.120 177.947 175.900 -0.122 0.000 1.145 169 Y CA 1.584 59.638 58.100 -0.078 0.000 1.148 169 Y CB -0.292 38.132 38.460 -0.060 0.000 0.981 169 Y HN 0.114 nan 8.280 nan 0.000 0.507 170 L N 1.135 122.384 121.223 0.043 0.000 2.079 170 L HA -0.268 4.042 4.340 -0.050 0.000 0.210 170 L C 2.319 179.043 176.870 -0.244 0.000 1.081 170 L CA 2.065 56.829 54.840 -0.126 0.000 0.752 170 L CB -1.023 40.989 42.059 -0.078 0.000 0.896 170 L HN 0.414 nan 8.230 nan 0.000 0.433 171 N N -0.542 118.046 118.700 -0.188 0.000 2.166 171 N HA -0.241 4.469 4.740 -0.050 0.000 0.186 171 N C 1.758 177.135 175.510 -0.222 0.000 1.019 171 N CA 1.371 54.300 53.050 -0.202 0.000 0.856 171 N CB 0.084 38.480 38.487 -0.151 0.000 0.993 171 N HN 0.425 nan 8.380 nan 0.000 0.426 172 K N 0.401 120.651 120.400 -0.250 0.000 2.057 172 K HA -0.053 4.237 4.320 -0.050 0.000 0.206 172 K C 2.104 178.516 176.600 -0.314 0.000 1.050 172 K CA 0.813 56.939 56.287 -0.268 0.000 0.935 172 K CB 0.054 32.367 32.500 -0.312 0.000 0.715 172 K HN 0.178 nan 8.250 nan 0.000 0.439 173 I N 1.008 121.315 120.570 -0.439 0.000 2.226 173 I HA -0.218 3.923 4.170 -0.050 0.000 0.245 173 I C 2.299 178.189 176.117 -0.378 0.000 1.100 173 I CA 1.300 62.325 61.300 -0.458 0.000 1.374 173 I CB -0.879 36.736 38.000 -0.642 0.000 1.057 173 I HN -0.058 nan 8.210 nan 0.000 0.413 174 V N 0.770 120.463 119.914 -0.369 0.000 2.407 174 V HA -0.268 3.822 4.120 -0.050 0.000 0.248 174 V C 2.575 178.598 176.094 -0.117 0.000 1.055 174 V CA 1.931 64.103 62.300 -0.213 0.000 1.049 174 V CB -0.615 31.078 31.823 -0.217 0.000 0.662 174 V HN 0.457 nan 8.190 nan 0.000 0.455 175 E N 0.030 120.144 120.200 -0.143 0.000 2.077 175 E HA -0.209 4.111 4.350 -0.050 0.000 0.193 175 E C 2.180 178.731 176.600 -0.081 0.000 0.989 175 E CA 1.525 57.862 56.400 -0.104 0.000 0.800 175 E CB -0.142 29.492 29.700 -0.110 0.000 0.746 175 E HN 0.618 nan 8.360 nan 0.000 0.452 176 I N 0.808 121.322 120.570 -0.093 0.000 2.252 176 I HA -0.228 3.912 4.170 -0.050 0.000 0.245 176 I C 2.558 178.662 176.117 -0.022 0.000 1.102 176 I CA 0.890 62.151 61.300 -0.066 0.000 1.385 176 I CB -0.316 37.638 38.000 -0.077 0.000 1.064 176 I HN 0.191 nan 8.210 nan 0.000 0.414 177 A N 1.132 123.974 122.820 0.038 0.000 1.877 177 A HA -0.219 4.071 4.320 -0.050 0.000 0.216 177 A C 2.039 179.662 177.584 0.064 0.000 1.186 177 A CA 1.940 54.061 52.037 0.140 0.000 0.620 177 A CB -0.676 18.547 19.000 0.372 0.000 0.822 177 A HN 0.405 nan 8.150 nan 0.000 0.443 178 N N 0.598 119.316 118.700 0.030 0.000 2.223 178 N HA -0.116 4.594 4.740 -0.050 0.000 0.185 178 N C 1.033 176.522 175.510 -0.035 0.000 1.016 178 N CA 1.364 54.418 53.050 0.006 0.000 0.863 178 N CB -0.424 38.055 38.487 -0.014 0.000 0.983 178 N HN 0.462 nan 8.380 nan 0.000 0.429 179 D N 0.796 121.160 120.400 -0.061 0.000 2.144 179 D HA -0.066 4.544 4.640 -0.050 0.000 0.200 179 D C 0.909 177.109 176.300 -0.166 0.000 0.978 179 D CA 0.839 54.784 54.000 -0.092 0.000 0.833 179 D CB 0.075 40.824 40.800 -0.086 0.000 0.961 179 D HN 0.239 nan 8.370 nan 0.000 0.470 183 R N 0.635 121.041 120.500 -0.157 0.000 2.096 183 R HA -0.011 4.299 4.340 -0.050 0.000 0.235 183 R C 1.623 177.883 176.300 -0.066 0.000 1.127 183 R CA 1.697 57.698 56.100 -0.166 0.000 0.968 183 R CB -0.221 29.908 30.300 -0.284 0.000 0.861 183 R HN -0.012 nan 8.270 nan 0.000 0.440 184 F N 1.411 121.352 119.950 -0.014 0.000 2.102 184 F HA -0.167 4.329 4.527 -0.051 0.000 0.298 184 F C 2.402 178.226 175.800 0.040 0.000 1.105 184 F CA 1.029 59.030 58.000 0.001 0.000 1.239 184 F CB -0.675 38.353 39.000 0.047 0.000 0.991 184 F HN -0.084 nan 8.300 nan 0.000 0.474 185 K N 0.471 121.015 120.400 0.239 0.000 2.103 185 K HA -0.247 4.043 4.320 -0.050 0.000 0.207 185 K C 2.160 178.830 176.600 0.117 0.000 1.048 185 K CA 1.705 58.086 56.287 0.157 0.000 0.930 185 K CB -0.241 32.326 32.500 0.111 0.000 0.716 185 K HN 0.354 nan 8.250 nan 0.000 0.444 186 E N 0.695 120.942 120.200 0.079 0.000 2.051 186 E HA -0.200 4.120 4.350 -0.050 0.000 0.192 186 E C 1.734 178.372 176.600 0.063 0.000 0.991 186 E CA 1.342 57.771 56.400 0.048 0.000 0.799 186 E CB 0.173 29.878 29.700 0.008 0.000 0.748 186 E HN 0.215 nan 8.360 nan 0.000 0.449 187 K N 0.163 120.596 120.400 0.055 0.000 2.097 187 K HA -0.098 4.192 4.320 -0.050 0.000 0.205 187 K C 2.289 179.064 176.600 0.293 0.000 1.050 187 K CA 0.982 57.293 56.287 0.040 0.000 0.938 187 K CB -0.081 32.232 32.500 -0.310 0.000 0.718 187 K HN 0.202 nan 8.250 nan 0.000 0.442 188 L N 1.180 122.605 121.223 0.337 0.000 2.083 188 L HA -0.210 4.100 4.340 -0.050 0.000 0.209 188 L C 2.194 179.163 176.870 0.165 0.000 1.083 188 L CA 1.406 56.433 54.840 0.311 0.000 0.752 188 L CB -0.297 41.892 42.059 0.217 0.000 0.899 188 L HN 0.139 nan 8.230 nan 0.000 0.433 189 K N -0.336 120.139 120.400 0.125 0.000 2.097 189 K HA -0.177 4.113 4.320 -0.050 0.000 0.205 189 K C 2.218 178.863 176.600 0.074 0.000 1.050 189 K CA 0.978 57.312 56.287 0.078 0.000 0.938 189 K CB -0.143 32.392 32.500 0.059 0.000 0.718 189 K HN 0.185 nan 8.250 nan 0.000 0.442 190 R N 1.121 121.677 120.500 0.094 0.000 2.075 190 R HA -0.112 4.198 4.340 -0.050 0.000 0.232 190 R C 2.296 178.650 176.300 0.090 0.000 1.126 190 R CA 0.876 57.024 56.100 0.080 0.000 0.963 190 R CB -0.185 30.161 30.300 0.076 0.000 0.858 190 R HN 0.085 nan 8.270 nan 0.000 0.435 191 L N 1.461 122.770 121.223 0.142 0.000 2.027 191 L HA -0.130 4.180 4.340 -0.050 0.000 0.206 191 L C 2.255 179.134 176.870 0.016 0.000 1.074 191 L CA 1.966 56.859 54.840 0.088 0.000 0.745 191 L CB -0.694 41.411 42.059 0.077 0.000 0.898 191 L HN 0.260 nan 8.230 nan 0.000 0.433 192 E N -0.348 119.863 120.200 0.019 0.000 2.118 192 E HA -0.219 4.101 4.350 -0.050 0.000 0.195 192 E C 2.028 178.631 176.600 0.004 0.000 0.992 192 E CA 1.524 57.922 56.400 -0.002 0.000 0.804 192 E CB -0.077 29.628 29.700 0.007 0.000 0.741 192 E HN 0.720 nan 8.360 nan 0.000 0.458 193 S N -0.387 115.324 115.700 0.017 0.000 2.522 193 S HA 0.035 4.475 4.470 -0.050 0.000 0.227 193 S C 1.477 176.084 174.600 0.011 0.000 0.986 193 S CA 0.294 58.503 58.200 0.015 0.000 0.929 193 S CB 0.111 63.324 63.200 0.021 0.000 0.769 193 S HN 0.141 nan 8.310 nan 0.000 0.529 194 K N -0.096 120.310 120.400 0.009 0.000 2.380 194 K HA 0.346 4.636 4.320 -0.050 0.000 0.198 194 K C 1.090 177.684 176.600 -0.010 0.000 1.070 194 K CA -0.135 56.155 56.287 0.004 0.000 1.040 194 K CB -0.135 32.373 32.500 0.012 0.000 0.903 194 K HN 0.281 nan 8.250 nan 0.000 0.549 195 I N 2.996 123.552 120.570 -0.024 0.000 2.700 195 I HA -0.225 3.915 4.170 -0.050 0.000 0.261 195 I C 1.832 177.935 176.117 -0.023 0.000 1.219 195 I CA 0.950 62.221 61.300 -0.048 0.000 1.463 195 I CB -0.400 37.556 38.000 -0.073 0.000 1.092 195 I HN 0.116 nan 8.210 nan 0.000 0.452 196 N N 1.006 119.703 118.700 -0.005 0.000 2.364 196 N HA -0.122 4.588 4.740 -0.050 0.000 0.183 196 N C 1.822 177.341 175.510 0.015 0.000 1.022 196 N CA 1.289 54.345 53.050 0.009 0.000 0.883 196 N CB -0.129 38.364 38.487 0.010 0.000 0.965 196 N HN 0.392 nan 8.380 nan 0.000 0.438 197 A N 0.189 123.014 122.820 0.008 0.000 2.070 197 A HA -0.027 4.264 4.320 -0.050 0.000 0.220 197 A C 2.154 179.751 177.584 0.022 0.000 1.159 197 A CA 0.674 52.718 52.037 0.011 0.000 0.656 197 A CB -0.541 18.462 19.000 0.005 0.000 0.800 197 A HN 0.390 nan 8.150 nan 0.000 0.453 198 L N -0.362 120.880 121.223 0.031 0.000 2.395 198 L HA -0.037 4.273 4.340 -0.050 0.000 0.218 198 L C 0.468 177.394 176.870 0.093 0.000 1.130 198 L CA -0.117 54.770 54.840 0.077 0.000 0.826 198 L CB -0.548 41.575 42.059 0.107 0.000 0.941 198 L HN 0.322 nan 8.230 nan 0.000 0.451 199 N N 0.943 119.682 118.700 0.066 0.000 2.453 199 N HA 0.121 4.831 4.740 -0.050 0.000 0.253 199 N C 0.178 175.707 175.510 0.031 0.000 1.252 199 N CA 0.325 53.407 53.050 0.053 0.000 0.917 199 N CB 0.739 39.251 38.487 0.042 0.000 1.117 199 N HN 0.129 nan 8.380 nan 0.000 0.442 200 R N 0.000 120.512 120.500 0.019 0.000 2.786 200 R HA 0.000 4.310 4.340 -0.050 0.000 0.208 200 R CA 0.000 56.105 56.100 0.007 0.000 0.921 200 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535