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 1jzm_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKMNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.237 58.200 0.062 0.000 1.107 2 S CB 0.000 63.299 63.200 0.166 0.000 0.593 3 V N 0.996 120.870 119.914 -0.066 0.000 2.490 3 V HA -0.066 4.056 4.120 0.004 0.000 0.250 3 V C 1.713 177.635 176.094 -0.287 0.000 1.061 3 V CA 1.830 63.983 62.300 -0.245 0.000 1.064 3 V CB -1.163 30.420 31.823 -0.400 0.000 0.670 3 V HN 0.812 nan 8.190 nan 0.000 0.461 4 Y N 0.257 120.521 120.300 -0.060 0.000 2.263 4 Y HA -0.086 4.465 4.550 0.002 0.000 0.292 4 Y C 2.509 178.376 175.900 -0.055 0.000 1.130 4 Y CA 1.506 59.573 58.100 -0.056 0.000 1.179 4 Y CB -0.541 37.893 38.460 -0.043 0.000 0.998 4 Y HN 0.307 nan 8.280 nan 0.000 0.532 5 D N -0.157 120.306 120.400 0.105 0.000 2.149 5 D HA -0.084 4.558 4.640 0.004 0.000 0.201 5 D C 2.240 178.532 176.300 -0.013 0.000 0.972 5 D CA 1.240 55.263 54.000 0.038 0.000 0.835 5 D CB -0.297 40.521 40.800 0.031 0.000 0.966 5 D HN 0.348 nan 8.370 nan 0.000 0.476 6 A N 1.221 124.015 122.820 -0.043 0.000 1.930 6 A HA 0.008 4.330 4.320 0.004 0.000 0.217 6 A C 2.317 179.840 177.584 -0.101 0.000 1.175 6 A CA 1.791 53.782 52.037 -0.077 0.000 0.627 6 A CB -0.523 18.415 19.000 -0.104 0.000 0.815 6 A HN 0.216 nan 8.150 nan 0.000 0.443 7 A N -0.133 122.617 122.820 -0.116 0.000 1.972 7 A HA 0.186 4.508 4.320 0.004 0.000 0.219 7 A C 2.346 179.876 177.584 -0.089 0.000 1.169 7 A CA 1.789 53.748 52.037 -0.129 0.000 0.635 7 A CB -0.786 18.129 19.000 -0.141 0.000 0.810 7 A HN 1.051 nan 8.150 nan 0.000 0.446 8 A N -1.123 121.664 122.820 -0.055 0.000 2.168 8 A HA -0.062 4.260 4.320 0.004 0.000 0.215 8 A C 1.849 179.403 177.584 -0.050 0.000 1.152 8 A CA 1.158 53.171 52.037 -0.041 0.000 0.716 8 A CB -0.258 18.731 19.000 -0.018 0.000 0.794 8 A HN 0.477 nan 8.150 nan 0.000 0.465 9 Q N -0.269 119.495 119.800 -0.060 0.000 2.435 9 Q HA 0.106 4.449 4.340 0.004 0.000 0.207 9 Q C 0.254 176.208 176.000 -0.076 0.000 0.956 9 Q CA 0.406 56.173 55.803 -0.061 0.000 0.917 9 Q CB -0.312 28.389 28.738 -0.061 0.000 0.997 9 Q HN 0.631 nan 8.270 nan 0.000 0.497 10 L N 3.138 124.306 121.223 -0.091 0.000 2.395 10 L HA 0.093 4.435 4.340 0.004 0.000 0.268 10 L C 0.753 177.572 176.870 -0.086 0.000 1.223 10 L CA -0.359 54.416 54.840 -0.108 0.000 1.093 10 L CB -0.596 41.382 42.059 -0.135 0.000 1.349 10 L HN 0.051 nan 8.230 nan 0.000 0.427 11 T N -1.791 112.718 114.554 -0.075 0.000 2.726 11 T HA 0.275 4.628 4.350 0.004 0.000 0.294 11 T C 1.505 176.169 174.700 -0.060 0.000 1.013 11 T CA -0.023 62.042 62.100 -0.059 0.000 0.996 11 T CB 1.490 70.327 68.868 -0.051 0.000 1.016 11 T HN 0.421 nan 8.240 nan 0.000 0.529 12 A N 0.734 123.526 122.820 -0.046 0.000 1.873 12 A HA -0.144 4.178 4.320 0.004 0.000 0.218 12 A C 2.126 179.685 177.584 -0.042 0.000 1.193 12 A CA 1.944 53.958 52.037 -0.040 0.000 0.629 12 A CB -1.163 17.820 19.000 -0.028 0.000 0.826 12 A HN 0.929 nan 8.150 nan 0.000 0.447 13 D N -0.584 119.790 120.400 -0.042 0.000 2.219 13 D HA -0.053 4.589 4.640 0.004 0.000 0.205 13 D C 2.071 178.332 176.300 -0.065 0.000 0.970 13 D CA 1.171 55.145 54.000 -0.044 0.000 0.851 13 D CB -0.142 40.632 40.800 -0.045 0.000 0.943 13 D HN 0.233 nan 8.370 nan 0.000 0.488 14 V N 1.398 121.264 119.914 -0.081 0.000 2.358 14 V HA -0.218 3.904 4.120 0.004 0.000 0.246 14 V C 2.383 178.399 176.094 -0.130 0.000 1.047 14 V CA 1.443 63.676 62.300 -0.111 0.000 1.035 14 V CB -0.271 31.482 31.823 -0.117 0.000 0.658 14 V HN 0.154 nan 8.190 nan 0.000 0.452 15 K N 0.169 120.501 120.400 -0.113 0.000 2.057 15 K HA -0.240 4.083 4.320 0.004 0.000 0.207 15 K C 2.254 178.807 176.600 -0.077 0.000 1.049 15 K CA 1.540 57.756 56.287 -0.118 0.000 0.931 15 K CB -0.231 32.214 32.500 -0.092 0.000 0.714 15 K HN 0.210 nan 8.250 nan 0.000 0.440 16 K N 1.782 122.158 120.400 -0.039 0.000 2.057 16 K HA -0.151 4.171 4.320 0.004 0.000 0.207 16 K C 1.434 178.066 176.600 0.053 0.000 1.049 16 K CA 1.791 58.083 56.287 0.009 0.000 0.931 16 K CB -0.231 32.279 32.500 0.017 0.000 0.714 16 K HN 0.036 nan 8.250 nan 0.000 0.440 17 D N 0.145 120.568 120.400 0.037 0.000 2.178 17 D HA -0.104 4.538 4.640 0.004 0.000 0.202 17 D C 1.890 178.289 176.300 0.166 0.000 0.974 17 D CA 0.826 54.917 54.000 0.151 0.000 0.841 17 D CB 0.004 40.778 40.800 -0.043 0.000 0.953 17 D HN 0.219 nan 8.370 nan 0.000 0.478 18 L N 0.330 121.518 121.223 -0.058 0.000 2.056 18 L HA -0.102 4.240 4.340 0.004 0.000 0.207 18 L C 2.624 179.497 176.870 0.005 0.000 1.078 18 L CA 1.026 55.724 54.840 -0.237 0.000 0.749 18 L CB -0.160 41.595 42.059 -0.506 0.000 0.901 18 L HN -0.069 nan 8.230 nan 0.000 0.433 19 R N -0.111 120.406 120.500 0.028 0.000 2.073 19 R HA -0.155 4.188 4.340 0.004 0.000 0.234 19 R C 1.949 178.346 176.300 0.161 0.000 1.134 19 R CA 1.575 57.745 56.100 0.116 0.000 0.952 19 R CB -0.407 29.936 30.300 0.072 0.000 0.850 19 R HN 0.345 nan 8.270 nan 0.000 0.433 20 D N 0.237 120.722 120.400 0.141 0.000 2.123 20 D HA -0.133 4.509 4.640 0.004 0.000 0.196 20 D C 2.051 178.356 176.300 0.008 0.000 0.992 20 D CA 1.928 56.010 54.000 0.137 0.000 0.833 20 D CB -0.198 40.740 40.800 0.230 0.000 0.954 20 D HN 0.247 nan 8.370 nan 0.000 0.455 21 S N -0.526 115.093 115.700 -0.136 0.000 2.395 21 S HA -0.119 4.353 4.470 0.004 0.000 0.225 21 S C 2.023 176.506 174.600 -0.195 0.000 1.027 21 S CA 0.175 57.956 58.200 -0.699 0.000 0.965 21 S CB -0.879 61.962 63.200 -0.598 0.000 0.812 21 S HN 0.502 nan 8.310 nan 0.000 0.482 22 W N 2.863 124.170 121.300 0.011 0.000 2.402 22 W HA -0.025 4.638 4.660 0.005 0.000 0.286 22 W C 2.037 178.554 176.519 -0.004 0.000 1.221 22 W CA 1.382 58.780 57.345 0.088 0.000 1.257 22 W CB -0.184 29.384 29.460 0.180 0.000 1.120 22 W HN 0.365 nan 8.180 nan 0.000 0.551 23 K N 0.364 120.747 120.400 -0.027 0.000 2.160 23 K HA -0.214 4.108 4.320 0.004 0.000 0.206 23 K C 1.669 178.153 176.600 -0.193 0.000 1.047 23 K CA 1.887 58.111 56.287 -0.104 0.000 0.930 23 K CB -0.169 32.341 32.500 0.017 0.000 0.720 23 K HN 0.074 nan 8.250 nan 0.000 0.450 24 V N 0.950 120.768 119.914 -0.160 0.000 2.341 24 V HA -0.166 3.956 4.120 0.004 0.000 0.240 24 V C 2.247 178.186 176.094 -0.259 0.000 1.035 24 V CA 0.844 63.075 62.300 -0.116 0.000 1.033 24 V CB -0.228 31.669 31.823 0.124 0.000 0.678 24 V HN 0.244 nan 8.190 nan 0.000 0.464 25 I N 1.637 122.005 120.570 -0.337 0.000 2.208 25 I HA -0.184 3.988 4.170 0.004 0.000 0.245 25 I C 2.512 178.196 176.117 -0.722 0.000 1.097 25 I CA 2.220 63.264 61.300 -0.425 0.000 1.363 25 I CB -1.827 35.955 38.000 -0.364 0.000 1.051 25 I HN 0.431 nan 8.210 nan 0.000 0.413 26 G N -0.436 107.568 108.800 -1.326 0.000 2.679 26 G HA2 -0.117 3.846 3.960 0.004 0.000 0.212 26 G HA3 -0.117 3.846 3.960 0.004 0.000 0.212 26 G C 1.704 176.157 174.900 -0.744 0.000 1.137 26 G CA 0.546 44.664 45.100 -1.637 0.000 0.787 26 G HN 0.373 nan 8.290 nan 0.000 0.534 27 S N -0.102 115.291 115.700 -0.512 0.000 2.423 27 S HA -0.047 4.425 4.470 0.004 0.000 0.231 27 S C 0.813 175.282 174.600 -0.219 0.000 1.014 27 S CA 0.947 58.974 58.200 -0.288 0.000 0.965 27 S CB 0.068 63.146 63.200 -0.204 0.000 0.785 27 S HN 0.447 nan 8.310 nan 0.000 0.495 28 D N 0.426 120.682 120.400 -0.240 0.000 2.443 28 D HA 0.277 4.920 4.640 0.004 0.000 0.281 28 D C 0.568 176.760 176.300 -0.180 0.000 1.210 28 D CA -0.255 53.645 54.000 -0.166 0.000 0.875 28 D CB 0.242 40.965 40.800 -0.128 0.000 1.125 28 D HN -0.049 nan 8.370 nan 0.000 0.503 29 K N 1.098 121.387 120.400 -0.185 0.000 2.057 29 K HA -0.165 4.157 4.320 0.004 0.000 0.207 29 K C 1.736 178.282 176.600 -0.089 0.000 1.049 29 K CA 0.932 57.117 56.287 -0.170 0.000 0.931 29 K CB 0.337 32.709 32.500 -0.212 0.000 0.714 29 K HN 0.198 nan 8.250 nan 0.000 0.440 30 K N 0.615 120.984 120.400 -0.051 0.000 2.001 30 K HA -0.121 4.201 4.320 0.004 0.000 0.208 30 K C 2.228 178.806 176.600 -0.037 0.000 1.048 30 K CA 1.606 57.880 56.287 -0.021 0.000 0.932 30 K CB -0.316 32.182 32.500 -0.002 0.000 0.715 30 K HN 0.196 nan 8.250 nan 0.000 0.437 31 G N 0.565 109.333 108.800 -0.052 0.000 2.433 31 G HA2 -0.274 3.689 3.960 0.004 0.000 0.216 31 G HA3 -0.274 3.689 3.960 0.004 0.000 0.216 31 G C 1.098 175.956 174.900 -0.069 0.000 1.186 31 G CA 1.225 46.292 45.100 -0.055 0.000 0.779 31 G HN 0.451 nan 8.290 nan 0.000 0.543 32 N N 0.393 119.036 118.700 -0.097 0.000 2.331 32 N HA 0.008 4.750 4.740 0.004 0.000 0.180 32 N C 2.323 177.772 175.510 -0.100 0.000 1.019 32 N CA 0.484 53.467 53.050 -0.112 0.000 0.881 32 N CB -0.087 38.305 38.487 -0.158 0.000 0.972 32 N HN 0.342 nan 8.380 nan 0.000 0.435 33 G N 0.707 109.457 108.800 -0.084 0.000 2.402 33 G HA2 -0.158 3.804 3.960 0.004 0.000 0.216 33 G HA3 -0.158 3.804 3.960 0.004 0.000 0.216 33 G C 1.545 176.408 174.900 -0.062 0.000 1.162 33 G CA 0.408 45.466 45.100 -0.069 0.000 0.777 33 G HN 0.100 nan 8.290 nan 0.000 0.539 34 V N 1.361 121.248 119.914 -0.043 0.000 2.453 34 V HA -0.035 4.088 4.120 0.004 0.000 0.247 34 V C 3.259 179.324 176.094 -0.048 0.000 1.048 34 V CA 1.756 64.040 62.300 -0.027 0.000 1.049 34 V CB -0.478 31.341 31.823 -0.006 0.000 0.672 34 V HN 0.455 nan 8.190 nan 0.000 0.457 35 A N -0.345 122.438 122.820 -0.060 0.000 1.933 35 A HA -0.168 4.154 4.320 0.004 0.000 0.218 35 A C 2.131 179.658 177.584 -0.095 0.000 1.175 35 A CA 1.676 53.673 52.037 -0.067 0.000 0.628 35 A CB -0.507 18.452 19.000 -0.069 0.000 0.814 35 A HN 0.408 nan 8.150 nan 0.000 0.444 36 L N -0.870 120.285 121.223 -0.115 0.000 2.017 36 L HA -0.153 4.189 4.340 0.004 0.000 0.208 36 L C 2.544 179.289 176.870 -0.208 0.000 1.073 36 L CA 1.849 56.601 54.840 -0.147 0.000 0.745 36 L CB -0.551 41.424 42.059 -0.140 0.000 0.894 36 L HN 0.298 nan 8.230 nan 0.000 0.432 37 M N -1.123 118.341 119.600 -0.228 0.000 2.132 37 M HA -0.117 4.365 4.480 0.004 0.000 0.263 37 M C 2.312 178.329 176.300 -0.472 0.000 1.065 37 M CA 2.020 57.057 55.300 -0.438 0.000 1.122 37 M CB -1.823 30.603 32.600 -0.290 0.000 1.365 37 M HN 0.501 nan 8.290 nan 0.000 0.411 38 T N -2.737 111.721 114.554 -0.159 0.000 2.867 38 T HA -0.086 4.266 4.350 0.004 0.000 0.268 38 T C 1.787 176.462 174.700 -0.041 0.000 1.057 38 T CA 1.877 63.969 62.100 -0.013 0.000 1.136 38 T CB -0.853 68.026 68.868 0.019 0.000 0.874 38 T HN 0.269 nan 8.240 nan 0.000 0.466 39 T N 2.062 116.557 114.554 -0.098 0.000 2.857 39 T HA 0.106 4.458 4.350 0.004 0.000 0.266 39 T C 1.768 176.412 174.700 -0.094 0.000 1.048 39 T CA 1.037 63.092 62.100 -0.075 0.000 1.139 39 T CB -0.442 68.378 68.868 -0.081 0.000 0.874 39 T HN 0.264 nan 8.240 nan 0.000 0.455 40 L N 0.534 121.631 121.223 -0.210 0.000 2.017 40 L HA 0.032 4.375 4.340 0.004 0.000 0.208 40 L C 1.817 178.625 176.870 -0.103 0.000 1.073 40 L CA 1.815 56.518 54.840 -0.228 0.000 0.745 40 L CB -0.733 41.069 42.059 -0.428 0.000 0.894 40 L HN 0.118 nan 8.230 nan 0.000 0.432 41 F N -0.013 119.913 119.950 -0.041 0.000 2.293 41 F HA -0.002 4.527 4.527 0.003 0.000 0.300 41 F C 2.469 178.264 175.800 -0.007 0.000 1.086 41 F CA 0.693 58.678 58.000 -0.025 0.000 1.375 41 F CB -1.508 37.457 39.000 -0.058 0.000 1.045 41 F HN 0.221 nan 8.300 nan 0.000 0.516 42 A N -0.215 122.695 122.820 0.150 0.000 1.898 42 A HA -0.080 4.243 4.320 0.004 0.000 0.214 42 A C 1.847 179.470 177.584 0.065 0.000 1.183 42 A CA 1.584 53.674 52.037 0.089 0.000 0.622 42 A CB -0.559 18.472 19.000 0.052 0.000 0.824 42 A HN 0.195 nan 8.150 nan 0.000 0.444 43 D N -0.269 120.159 120.400 0.047 0.000 2.289 43 D HA 0.024 4.666 4.640 0.004 0.000 0.207 43 D C -0.323 176.010 176.300 0.055 0.000 0.966 43 D CA 0.750 54.772 54.000 0.037 0.000 0.868 43 D CB -0.152 40.657 40.800 0.015 0.000 0.943 43 D HN 0.459 nan 8.370 nan 0.000 0.514 44 N N 0.600 119.350 118.700 0.082 0.000 2.752 44 N HA 0.086 4.828 4.740 0.004 0.000 0.260 44 N C 0.693 176.301 175.510 0.163 0.000 1.562 44 N CA -0.182 52.933 53.050 0.108 0.000 0.788 44 N CB 1.209 39.760 38.487 0.106 0.000 1.192 44 N HN -0.204 nan 8.380 nan 0.000 0.503 45 Q N 0.667 120.548 119.800 0.134 0.000 2.308 45 Q HA -0.217 4.125 4.340 0.004 0.000 0.209 45 Q C 1.550 177.628 176.000 0.130 0.000 0.985 45 Q CA 1.171 57.053 55.803 0.131 0.000 0.881 45 Q CB 0.149 28.931 28.738 0.073 0.000 0.917 45 Q HN 0.714 nan 8.270 nan 0.000 0.443 46 E N 0.260 120.535 120.200 0.125 0.000 2.265 46 E HA -0.139 4.213 4.350 0.004 0.000 0.196 46 E C 1.516 178.217 176.600 0.169 0.000 0.996 46 E CA 1.625 58.091 56.400 0.109 0.000 0.832 46 E CB -0.413 29.346 29.700 0.099 0.000 0.756 46 E HN 0.369 nan 8.360 nan 0.000 0.491 47 T N -0.990 113.742 114.554 0.297 0.000 3.067 47 T HA 0.105 4.457 4.350 0.004 0.000 0.261 47 T C 2.111 177.172 174.700 0.601 0.000 1.110 47 T CA 0.288 62.696 62.100 0.513 0.000 1.113 47 T CB -0.479 68.709 68.868 0.534 0.000 0.917 47 T HN 0.138 nan 8.240 nan 0.000 0.499 48 I N 1.878 122.672 120.570 0.374 0.000 2.335 48 I HA -0.080 4.092 4.170 0.004 0.000 0.251 48 I C 2.928 179.128 176.117 0.137 0.000 1.129 48 I CA 1.270 62.662 61.300 0.154 0.000 1.402 48 I CB -0.841 37.088 38.000 -0.119 0.000 1.069 48 I HN 0.444 nan 8.210 nan 0.000 0.424 49 G N 0.231 109.048 108.800 0.029 0.000 2.450 49 G HA2 -0.269 3.694 3.960 0.004 0.000 0.220 49 G HA3 -0.269 3.694 3.960 0.004 0.000 0.220 49 G C 1.345 176.161 174.900 -0.141 0.000 1.130 49 G CA 0.609 45.641 45.100 -0.114 0.000 0.760 49 G HN 0.352 nan 8.290 nan 0.000 0.557 50 Y N -0.732 119.561 120.300 -0.011 0.000 2.509 50 Y HA 0.199 4.752 4.550 0.004 0.000 0.293 50 Y C 1.117 176.754 175.900 -0.438 0.000 1.133 50 Y CA 0.134 58.087 58.100 -0.245 0.000 1.283 50 Y CB -0.051 38.180 38.460 -0.383 0.000 1.001 50 Y HN 0.188 nan 8.280 nan 0.000 0.555 51 F N -0.630 119.391 119.950 0.117 0.000 2.837 51 F HA 0.244 4.774 4.527 0.004 0.000 0.298 51 F C 1.316 177.085 175.800 -0.052 0.000 1.161 51 F CA -0.719 57.295 58.000 0.024 0.000 1.353 51 F CB -0.109 38.920 39.000 0.049 0.000 0.951 51 F HN -0.154 nan 8.300 nan 0.000 0.508 52 K N 0.460 120.892 120.400 0.053 0.000 2.074 52 K HA -0.237 4.085 4.320 0.004 0.000 0.209 52 K C 2.203 178.812 176.600 0.015 0.000 1.048 52 K CA 1.384 57.676 56.287 0.008 0.000 0.926 52 K CB -0.132 32.356 32.500 -0.020 0.000 0.713 52 K HN 0.254 nan 8.250 nan 0.000 0.444 53 R N 0.838 121.352 120.500 0.025 0.000 2.159 53 R HA -0.131 4.211 4.340 0.004 0.000 0.237 53 R C 1.701 178.025 176.300 0.040 0.000 1.131 53 R CA 0.972 57.087 56.100 0.026 0.000 0.982 53 R CB -0.068 30.246 30.300 0.023 0.000 0.868 53 R HN 0.063 nan 8.270 nan 0.000 0.453 54 L N -0.209 121.053 121.223 0.065 0.000 2.376 54 L HA 0.091 4.434 4.340 0.004 0.000 0.219 54 L C 1.520 178.401 176.870 0.018 0.000 1.133 54 L CA 1.630 56.505 54.840 0.058 0.000 0.816 54 L CB -0.677 41.432 42.059 0.082 0.000 0.933 54 L HN 0.516 nan 8.230 nan 0.000 0.449 55 G N -0.309 108.490 108.800 -0.002 0.000 2.498 55 G HA2 -0.360 3.603 3.960 0.004 0.000 0.245 55 G HA3 -0.360 3.603 3.960 0.004 0.000 0.245 55 G C 0.256 175.126 174.900 -0.049 0.000 1.204 55 G CA 0.063 45.151 45.100 -0.020 0.000 0.933 55 G HN 0.377 nan 8.290 nan 0.000 0.574 56 N N 0.355 119.031 118.700 -0.041 0.000 2.434 56 N HA 0.279 5.022 4.740 0.004 0.000 0.273 56 N C 1.505 176.977 175.510 -0.065 0.000 1.210 56 N CA 0.121 53.138 53.050 -0.055 0.000 0.992 56 N CB 0.571 39.038 38.487 -0.034 0.000 1.355 56 N HN 0.437 nan 8.380 nan 0.000 0.495 57 V N 2.741 122.577 119.914 -0.129 0.000 2.913 57 V HA -0.192 3.930 4.120 0.004 0.000 0.260 57 V C 2.145 178.207 176.094 -0.055 0.000 1.098 57 V CA 1.909 64.121 62.300 -0.146 0.000 1.121 57 V CB -0.336 31.200 31.823 -0.479 0.000 0.714 57 V HN 0.824 nan 8.190 nan 0.000 0.487 58 S N -1.086 114.582 115.700 -0.053 0.000 2.515 58 S HA -0.141 4.331 4.470 0.004 0.000 0.231 58 S C 1.665 176.266 174.600 0.003 0.000 0.987 58 S CA 0.479 58.671 58.200 -0.013 0.000 0.936 58 S CB -0.207 62.981 63.200 -0.020 0.000 0.766 58 S HN 0.575 nan 8.310 nan 0.000 0.528 59 Q N 1.225 121.025 119.800 -0.000 0.000 2.436 59 Q HA 0.186 4.529 4.340 0.004 0.000 0.209 59 Q C 1.784 177.794 176.000 0.018 0.000 0.965 59 Q CA 0.715 56.522 55.803 0.007 0.000 0.910 59 Q CB -0.982 27.759 28.738 0.004 0.000 0.980 59 Q HN 0.706 nan 8.270 nan 0.000 0.491 60 G N 1.509 110.327 108.800 0.030 0.000 2.622 60 G HA2 -0.461 3.501 3.960 0.004 0.000 0.307 60 G HA3 -0.461 3.501 3.960 0.004 0.000 0.307 60 G C 0.866 175.787 174.900 0.035 0.000 1.226 60 G CA 0.775 45.898 45.100 0.039 0.000 0.997 60 G HN 0.376 nan 8.290 nan 0.000 0.551 61 M N 1.378 120.993 119.600 0.025 0.000 2.267 61 M HA 0.155 4.638 4.480 0.004 0.000 0.263 61 M C 2.695 179.009 176.300 0.023 0.000 1.063 61 M CA 2.804 58.118 55.300 0.023 0.000 1.090 61 M CB -0.684 31.924 32.600 0.013 0.000 1.392 61 M HN 1.209 nan 8.290 nan 0.000 0.422 62 A N -0.479 122.352 122.820 0.019 0.000 2.119 62 A HA -0.028 4.294 4.320 0.004 0.000 0.217 62 A C 1.193 178.790 177.584 0.021 0.000 1.153 62 A CA 0.589 52.636 52.037 0.017 0.000 0.692 62 A CB -0.820 18.187 19.000 0.012 0.000 0.799 62 A HN 0.561 nan 8.150 nan 0.000 0.458 63 N N 1.023 119.739 118.700 0.026 0.000 2.402 63 N HA 0.022 4.765 4.740 0.004 0.000 0.252 63 N C -0.345 175.190 175.510 0.042 0.000 1.118 63 N CA -0.101 52.967 53.050 0.030 0.000 0.945 63 N CB 0.469 38.975 38.487 0.031 0.000 1.147 63 N HN 0.172 nan 8.380 nan 0.000 0.495 64 D N 3.489 123.912 120.400 0.038 0.000 2.133 64 D HA -0.194 4.448 4.640 0.004 0.000 0.195 64 D C 1.198 177.535 176.300 0.062 0.000 0.997 64 D CA 1.562 55.589 54.000 0.044 0.000 0.840 64 D CB 0.381 41.203 40.800 0.036 0.000 0.947 64 D HN 0.617 nan 8.370 nan 0.000 0.452 65 K N -0.013 120.426 120.400 0.065 0.000 2.097 65 K HA -0.104 4.219 4.320 0.004 0.000 0.205 65 K C 2.106 178.784 176.600 0.130 0.000 1.050 65 K CA 0.349 56.690 56.287 0.089 0.000 0.938 65 K CB -0.151 32.394 32.500 0.075 0.000 0.718 65 K HN 0.038 nan 8.250 nan 0.000 0.442 66 L N 1.527 122.818 121.223 0.114 0.000 2.056 66 L HA -0.110 4.233 4.340 0.004 0.000 0.207 66 L C 2.338 179.299 176.870 0.152 0.000 1.078 66 L CA 1.571 56.500 54.840 0.148 0.000 0.749 66 L CB -0.341 41.785 42.059 0.112 0.000 0.901 66 L HN 0.012 nan 8.230 nan 0.000 0.433 67 R N -0.786 119.776 120.500 0.103 0.000 2.081 67 R HA -0.114 4.228 4.340 0.004 0.000 0.235 67 R C 2.178 178.534 176.300 0.093 0.000 1.131 67 R CA 1.342 57.490 56.100 0.081 0.000 0.960 67 R CB -0.737 29.598 30.300 0.057 0.000 0.856 67 R HN 0.549 nan 8.270 nan 0.000 0.436 68 G N -0.702 108.162 108.800 0.107 0.000 2.418 68 G HA2 -0.344 3.618 3.960 0.004 0.000 0.217 68 G HA3 -0.344 3.618 3.960 0.004 0.000 0.217 68 G C 1.242 176.223 174.900 0.135 0.000 1.158 68 G CA 1.321 46.485 45.100 0.108 0.000 0.771 68 G HN 0.501 nan 8.290 nan 0.000 0.545 69 H N 0.900 120.029 119.070 0.098 0.000 2.326 69 H HA 0.013 4.571 4.556 0.003 0.000 0.301 69 H C 2.737 178.133 175.328 0.114 0.000 1.081 69 H CA 1.968 58.091 56.048 0.124 0.000 1.334 69 H CB -0.115 29.741 29.762 0.156 0.000 1.385 69 H HN 0.273 nan 8.280 nan 0.000 0.504 70 S N 0.059 115.766 115.700 0.011 0.000 2.368 70 S HA -0.128 4.345 4.470 0.004 0.000 0.225 70 S C 2.295 176.868 174.600 -0.045 0.000 1.030 70 S CA 1.423 59.591 58.200 -0.054 0.000 0.999 70 S CB -0.258 62.957 63.200 0.024 0.000 0.844 70 S HN 0.405 nan 8.310 nan 0.000 0.459 71 I N 1.391 121.976 120.570 0.024 0.000 2.179 71 I HA -0.187 3.985 4.170 0.004 0.000 0.242 71 I C 2.506 178.723 176.117 0.167 0.000 1.088 71 I CA 1.203 62.556 61.300 0.088 0.000 1.357 71 I CB -0.810 37.268 38.000 0.131 0.000 1.051 71 I HN 0.270 nan 8.210 nan 0.000 0.409 72 T N 1.385 116.011 114.554 0.120 0.000 2.788 72 T HA -0.196 4.156 4.350 0.004 0.000 0.268 72 T C 1.956 176.719 174.700 0.105 0.000 1.044 72 T CA 1.261 63.452 62.100 0.152 0.000 1.139 72 T CB -0.385 68.525 68.868 0.070 0.000 0.867 72 T HN 0.332 nan 8.240 nan 0.000 0.454 73 L N 0.506 121.694 121.223 -0.058 0.000 2.079 73 L HA -0.117 4.226 4.340 0.004 0.000 0.210 73 L C 2.225 179.103 176.870 0.013 0.000 1.081 73 L CA 1.430 56.247 54.840 -0.039 0.000 0.752 73 L CB -0.366 41.603 42.059 -0.151 0.000 0.896 73 L HN 0.182 nan 8.230 nan 0.000 0.433 74 M N -1.314 118.290 119.600 0.006 0.000 2.358 74 M HA -0.195 4.288 4.480 0.004 0.000 0.264 74 M C 1.961 178.215 176.300 -0.076 0.000 1.064 74 M CA 1.538 56.842 55.300 0.007 0.000 1.093 74 M CB -1.108 31.460 32.600 -0.052 0.000 1.401 74 M HN 0.325 nan 8.290 nan 0.000 0.440 75 Y N -0.121 120.200 120.300 0.034 0.000 2.544 75 Y HA 0.105 4.658 4.550 0.005 0.000 0.286 75 Y C 2.387 178.206 175.900 -0.135 0.000 1.141 75 Y CA 0.792 58.891 58.100 -0.001 0.000 1.299 75 Y CB -0.570 37.897 38.460 0.012 0.000 1.030 75 Y HN 0.238 nan 8.280 nan 0.000 0.543 76 A N -0.367 122.394 122.820 -0.099 0.000 1.935 76 A HA -0.020 4.302 4.320 0.004 0.000 0.214 76 A C 2.060 179.086 177.584 -0.930 0.000 1.178 76 A CA 0.852 52.637 52.037 -0.420 0.000 0.640 76 A CB -0.687 18.193 19.000 -0.200 0.000 0.825 76 A HN 0.421 nan 8.150 nan 0.000 0.447 77 L N -0.863 120.010 121.223 -0.584 0.000 2.093 77 L HA -0.195 4.147 4.340 0.004 0.000 0.208 77 L C 2.810 179.219 176.870 -0.768 0.000 1.085 77 L CA 1.615 56.096 54.840 -0.599 0.000 0.755 77 L CB -0.453 41.364 42.059 -0.402 0.000 0.904 77 L HN 0.472 nan 8.230 nan 0.000 0.435 78 Q N 0.752 120.201 119.800 -0.585 0.000 2.096 78 Q HA -0.244 4.099 4.340 0.004 0.000 0.204 78 Q C 1.997 177.836 176.000 -0.268 0.000 0.982 78 Q CA 1.903 57.487 55.803 -0.366 0.000 0.850 78 Q CB -0.275 28.487 28.738 0.040 0.000 0.901 78 Q HN 0.329 nan 8.270 nan 0.000 0.422 79 N N -0.592 117.951 118.700 -0.262 0.000 2.043 79 N HA -0.156 4.587 4.740 0.004 0.000 0.193 79 N C 1.390 176.838 175.510 -0.104 0.000 1.037 79 N CA 1.615 54.561 53.050 -0.175 0.000 0.851 79 N CB -0.366 37.985 38.487 -0.227 0.000 1.027 79 N HN 0.257 nan 8.380 nan 0.000 0.422 80 F N 1.380 121.193 119.950 -0.229 0.000 2.095 80 F HA -0.101 4.427 4.527 0.002 0.000 0.298 80 F C 2.386 178.012 175.800 -0.290 0.000 1.104 80 F CA 0.358 58.199 58.000 -0.265 0.000 1.232 80 F CB -0.961 37.846 39.000 -0.320 0.000 0.987 80 F HN 0.045 nan 8.300 nan 0.000 0.475 81 I N 0.260 120.707 120.570 -0.205 0.000 2.208 81 I HA -0.258 3.915 4.170 0.004 0.000 0.245 81 I C 1.899 177.932 176.117 -0.142 0.000 1.097 81 I CA 1.496 62.629 61.300 -0.278 0.000 1.363 81 I CB -1.261 36.420 38.000 -0.531 0.000 1.051 81 I HN 0.104 nan 8.210 nan 0.000 0.413 82 D N 0.421 120.762 120.400 -0.100 0.000 2.264 82 D HA -0.129 4.513 4.640 0.004 0.000 0.208 82 D C 1.861 178.146 176.300 -0.025 0.000 0.966 82 D CA 0.756 54.735 54.000 -0.034 0.000 0.864 82 D CB -0.028 40.769 40.800 -0.005 0.000 0.933 82 D HN 0.378 nan 8.370 nan 0.000 0.499 83 Q N -0.131 119.653 119.800 -0.027 0.000 2.280 83 Q HA 0.170 4.512 4.340 0.004 0.000 0.201 83 Q C 2.134 178.105 176.000 -0.049 0.000 0.890 83 Q CA -0.135 55.655 55.803 -0.023 0.000 0.947 83 Q CB 0.326 29.063 28.738 -0.002 0.000 1.081 83 Q HN 0.377 nan 8.270 nan 0.000 0.502 84 L N 0.543 121.725 121.223 -0.069 0.000 2.191 84 L HA -0.192 4.150 4.340 0.004 0.000 0.212 84 L C 1.427 178.259 176.870 -0.063 0.000 1.103 84 L CA 1.036 55.823 54.840 -0.088 0.000 0.769 84 L CB -0.214 41.779 42.059 -0.109 0.000 0.908 84 L HN 0.133 nan 8.230 nan 0.000 0.438 85 D N -0.319 120.056 120.400 -0.043 0.000 2.178 85 D HA -0.101 4.542 4.640 0.004 0.000 0.202 85 D C 0.914 177.197 176.300 -0.027 0.000 0.974 85 D CA 0.959 54.941 54.000 -0.030 0.000 0.841 85 D CB -0.033 40.757 40.800 -0.017 0.000 0.953 85 D HN 0.163 nan 8.370 nan 0.000 0.478 86 N N 0.001 118.684 118.700 -0.028 0.000 2.569 86 N HA 0.136 4.879 4.740 0.004 0.000 0.254 86 N C -2.146 173.346 175.510 -0.030 0.000 1.004 86 N CA -1.844 51.193 53.050 -0.022 0.000 0.904 86 N CB 2.221 40.701 38.487 -0.011 0.000 1.165 86 N HN -0.276 nan 8.380 nan 0.000 0.513 87 P HA -0.099 nan 4.420 nan 0.000 0.216 87 P C 0.563 177.844 177.300 -0.032 0.000 1.150 87 P CA 1.087 64.162 63.100 -0.042 0.000 0.843 87 P CB 0.505 32.189 31.700 -0.026 0.000 0.787 88 D N -0.851 119.547 120.400 -0.005 0.000 2.144 88 D HA -0.139 4.503 4.640 0.004 0.000 0.199 88 D C 1.448 177.746 176.300 -0.003 0.000 0.984 88 D CA 1.140 55.149 54.000 0.014 0.000 0.834 88 D CB -0.571 40.244 40.800 0.026 0.000 0.955 88 D HN 0.185 nan 8.370 nan 0.000 0.465 89 D N 0.119 120.513 120.400 -0.009 0.000 2.162 89 D HA -0.074 4.568 4.640 0.004 0.000 0.203 89 D C 2.182 178.469 176.300 -0.020 0.000 0.967 89 D CA 0.101 54.097 54.000 -0.006 0.000 0.840 89 D CB -0.246 40.554 40.800 0.001 0.000 0.972 89 D HN 0.124 nan 8.370 nan 0.000 0.482 90 L N 0.728 121.922 121.223 -0.049 0.000 2.012 90 L HA -0.149 4.193 4.340 0.004 0.000 0.210 90 L C 2.166 178.956 176.870 -0.133 0.000 1.073 90 L CA 1.376 56.163 54.840 -0.088 0.000 0.748 90 L CB -0.457 41.523 42.059 -0.131 0.000 0.891 90 L HN -0.141 nan 8.230 nan 0.000 0.431 91 V N -0.200 119.627 119.914 -0.146 0.000 2.295 91 V HA -0.354 3.768 4.120 0.004 0.000 0.246 91 V C 2.870 178.877 176.094 -0.145 0.000 1.049 91 V CA 1.784 63.955 62.300 -0.215 0.000 1.024 91 V CB -0.939 30.714 31.823 -0.283 0.000 0.648 91 V HN 0.875 nan 8.190 nan 0.000 0.447 92 C N -1.336 117.926 119.300 -0.063 0.000 2.432 92 C HA -0.014 4.448 4.460 0.004 0.000 0.280 92 C C 2.492 177.492 174.990 0.018 0.000 1.353 92 C CA 0.398 59.408 59.018 -0.014 0.000 1.766 92 C CB -1.304 26.445 27.740 0.014 0.000 1.924 92 C HN 0.316 nan 8.230 nan 0.000 0.509 93 V N 1.046 120.978 119.914 0.029 0.000 2.591 93 V HA -0.094 4.028 4.120 0.004 0.000 0.249 93 V C 2.806 179.000 176.094 0.167 0.000 1.053 93 V CA 1.908 64.275 62.300 0.112 0.000 1.068 93 V CB -0.286 31.622 31.823 0.142 0.000 0.689 93 V HN 0.540 nan 8.190 nan 0.000 0.462 94 V N -0.149 119.767 119.914 0.003 0.000 2.379 94 V HA -0.214 3.908 4.120 0.004 0.000 0.245 94 V C 2.365 178.475 176.094 0.027 0.000 1.044 94 V CA 1.895 64.137 62.300 -0.098 0.000 1.036 94 V CB -0.526 31.078 31.823 -0.364 0.000 0.664 94 V HN 0.602 nan 8.190 nan 0.000 0.453 95 E N 0.117 120.304 120.200 -0.022 0.000 2.110 95 E HA -0.278 4.074 4.350 0.004 0.000 0.193 95 E C 2.182 178.824 176.600 0.068 0.000 0.988 95 E CA 1.352 57.751 56.400 -0.002 0.000 0.804 95 E CB -0.124 29.556 29.700 -0.033 0.000 0.745 95 E HN 0.433 nan 8.360 nan 0.000 0.458 96 K N 1.236 121.697 120.400 0.102 0.000 2.026 96 K HA -0.197 4.125 4.320 0.004 0.000 0.208 96 K C 1.791 178.497 176.600 0.176 0.000 1.048 96 K CA 1.316 57.674 56.287 0.119 0.000 0.929 96 K CB -0.642 31.931 32.500 0.122 0.000 0.713 96 K HN 0.119 nan 8.250 nan 0.000 0.439 97 F N 0.776 120.786 119.950 0.100 0.000 2.161 97 F HA -0.084 4.445 4.527 0.004 0.000 0.300 97 F C 1.841 177.732 175.800 0.152 0.000 1.089 97 F CA 1.703 59.797 58.000 0.157 0.000 1.282 97 F CB -0.578 38.577 39.000 0.257 0.000 1.010 97 F HN 0.115 nan 8.300 nan 0.000 0.485 98 A N -0.063 122.878 122.820 0.201 0.000 1.969 98 A HA -0.071 4.251 4.320 0.004 0.000 0.218 98 A C 2.277 179.867 177.584 0.010 0.000 1.169 98 A CA 1.529 53.594 52.037 0.048 0.000 0.635 98 A CB -1.357 17.656 19.000 0.022 0.000 0.810 98 A HN 0.293 nan 8.150 nan 0.000 0.445 99 V N 1.260 121.182 119.914 0.014 0.000 2.233 99 V HA -0.366 3.756 4.120 0.004 0.000 0.252 99 V C 2.299 178.374 176.094 -0.033 0.000 1.063 99 V CA 2.438 64.735 62.300 -0.004 0.000 1.032 99 V CB -0.985 30.840 31.823 0.003 0.000 0.645 99 V HN 0.594 nan 8.190 nan 0.000 0.446 100 N N -0.780 117.878 118.700 -0.070 0.000 2.244 100 N HA -0.129 4.613 4.740 0.004 0.000 0.183 100 N C 1.708 177.090 175.510 -0.212 0.000 1.016 100 N CA 1.372 54.335 53.050 -0.145 0.000 0.866 100 N CB -0.475 37.890 38.487 -0.204 0.000 0.980 100 N HN 0.661 nan 8.380 nan 0.000 0.430 101 H N 0.155 119.112 119.070 -0.189 0.000 2.428 101 H HA 0.179 4.737 4.556 0.003 0.000 0.296 101 H C 1.959 177.227 175.328 -0.100 0.000 1.062 101 H CA 0.666 56.623 56.048 -0.150 0.000 1.350 101 H CB 0.026 29.689 29.762 -0.165 0.000 1.403 101 H HN 0.172 nan 8.280 nan 0.000 0.533 102 I N -0.302 120.278 120.570 0.016 0.000 2.286 102 I HA -0.218 3.954 4.170 0.004 0.000 0.245 102 I C 1.929 178.038 176.117 -0.013 0.000 1.104 102 I CA 1.239 62.539 61.300 0.001 0.000 1.397 102 I CB -0.194 37.804 38.000 -0.004 0.000 1.072 102 I HN 0.233 nan 8.210 nan 0.000 0.417 103 T N 0.574 115.109 114.554 -0.032 0.000 2.833 103 T HA -0.143 4.209 4.350 0.004 0.000 0.269 103 T C 1.803 176.482 174.700 -0.035 0.000 1.054 103 T CA 1.199 63.278 62.100 -0.034 0.000 1.135 103 T CB -0.226 68.614 68.868 -0.047 0.000 0.869 103 T HN 0.326 nan 8.240 nan 0.000 0.466 104 R N 0.776 121.240 120.500 -0.060 0.000 2.310 104 R HA 0.177 4.519 4.340 0.004 0.000 0.202 104 R C 0.326 176.630 176.300 0.005 0.000 0.933 104 R CA 0.106 56.176 56.100 -0.049 0.000 1.054 104 R CB 0.047 30.266 30.300 -0.135 0.000 0.985 104 R HN 0.313 nan 8.270 nan 0.000 0.489 105 K N 0.741 121.145 120.400 0.007 0.000 3.167 105 K HA -0.136 4.186 4.320 0.004 0.000 0.272 105 K C -0.625 175.989 176.600 0.024 0.000 1.137 105 K CA 0.420 56.730 56.287 0.038 0.000 0.800 105 K CB -1.143 31.404 32.500 0.078 0.000 1.253 105 K HN 0.143 nan 8.250 nan 0.000 0.497 106 I N 2.120 122.673 120.570 -0.029 0.000 2.322 106 I HA 0.028 4.200 4.170 0.004 0.000 0.292 106 I C 1.480 177.618 176.117 0.035 0.000 1.060 106 I CA 0.111 61.377 61.300 -0.058 0.000 1.309 106 I CB 0.556 38.557 38.000 0.001 0.000 1.415 106 I HN 0.224 nan 8.210 nan 0.000 0.492 107 S N 5.099 120.830 115.700 0.052 0.000 2.645 107 S HA 0.473 4.945 4.470 0.004 0.000 0.266 107 S C 1.326 175.983 174.600 0.094 0.000 1.258 107 S CA -0.077 58.161 58.200 0.064 0.000 0.990 107 S CB 1.528 64.770 63.200 0.070 0.000 0.967 107 S HN 0.663 nan 8.310 nan 0.000 0.556 108 A N 1.196 124.056 122.820 0.067 0.000 1.933 108 A HA 0.142 4.464 4.320 0.004 0.000 0.218 108 A C 2.380 180.042 177.584 0.131 0.000 1.175 108 A CA 1.811 53.897 52.037 0.082 0.000 0.628 108 A CB -1.703 17.318 19.000 0.036 0.000 0.814 108 A HN 1.326 nan 8.150 nan 0.000 0.444 109 A N -0.485 122.395 122.820 0.101 0.000 1.902 109 A HA -0.138 4.185 4.320 0.004 0.000 0.217 109 A C 1.968 179.623 177.584 0.117 0.000 1.181 109 A CA 2.045 54.141 52.037 0.098 0.000 0.623 109 A CB -0.466 18.582 19.000 0.080 0.000 0.818 109 A HN 0.539 nan 8.150 nan 0.000 0.443 110 E N -0.996 119.281 120.200 0.128 0.000 2.051 110 E HA -0.153 4.199 4.350 0.004 0.000 0.192 110 E C 1.642 178.324 176.600 0.136 0.000 0.991 110 E CA 1.311 57.785 56.400 0.124 0.000 0.799 110 E CB -0.392 29.359 29.700 0.085 0.000 0.748 110 E HN 0.545 nan 8.360 nan 0.000 0.449 111 F N 0.253 120.222 119.950 0.032 0.000 2.161 111 F HA -0.050 4.480 4.527 0.005 0.000 0.300 111 F C 2.038 177.868 175.800 0.051 0.000 1.089 111 F CA 1.774 59.802 58.000 0.047 0.000 1.282 111 F CB -0.535 38.488 39.000 0.038 0.000 1.010 111 F HN 0.146 nan 8.300 nan 0.000 0.485 112 G N -0.280 108.634 108.800 0.190 0.000 2.535 112 G HA2 -0.249 3.713 3.960 0.004 0.000 0.218 112 G HA3 -0.249 3.713 3.960 0.004 0.000 0.218 112 G C 1.616 176.531 174.900 0.025 0.000 1.122 112 G CA 0.468 45.632 45.100 0.106 0.000 0.769 112 G HN 0.335 nan 8.290 nan 0.000 0.549 113 K N -0.763 119.640 120.400 0.006 0.000 2.442 113 K HA 0.070 4.392 4.320 0.004 0.000 0.198 113 K C 2.086 178.653 176.600 -0.056 0.000 1.042 113 K CA 0.463 56.748 56.287 -0.003 0.000 0.958 113 K CB -0.070 32.446 32.500 0.027 0.000 0.766 113 K HN 0.239 nan 8.250 nan 0.000 0.474 114 M N 1.171 120.694 119.600 -0.129 0.000 2.476 114 M HA -0.051 4.431 4.480 0.004 0.000 0.262 114 M C 0.934 177.176 176.300 -0.095 0.000 1.079 114 M CA 1.358 56.559 55.300 -0.165 0.000 1.104 114 M CB -0.299 32.114 32.600 -0.312 0.000 1.409 114 M HN 0.109 nan 8.290 nan 0.000 0.467 115 N N -0.705 117.970 118.700 -0.042 0.000 2.166 115 N HA -0.113 4.629 4.740 0.004 0.000 0.186 115 N C 1.690 177.195 175.510 -0.009 0.000 1.019 115 N CA 1.117 54.169 53.050 0.003 0.000 0.856 115 N CB -0.356 38.152 38.487 0.036 0.000 0.993 115 N HN 0.533 nan 8.380 nan 0.000 0.426 116 G N 1.691 110.480 108.800 -0.017 0.000 2.453 116 G HA2 -0.159 3.803 3.960 0.004 0.000 0.215 116 G HA3 -0.159 3.803 3.960 0.004 0.000 0.215 116 G C -0.799 174.078 174.900 -0.038 0.000 1.201 116 G CA 0.617 45.707 45.100 -0.016 0.000 0.784 116 G HN 0.263 nan 8.290 nan 0.000 0.545 117 P HA -0.051 nan 4.420 nan 0.000 0.216 117 P C 1.901 179.136 177.300 -0.109 0.000 1.150 117 P CA 0.800 63.846 63.100 -0.091 0.000 0.837 117 P CB -0.050 31.575 31.700 -0.125 0.000 0.786 118 I N -0.512 119.985 120.570 -0.121 0.000 2.252 118 I HA -0.247 3.925 4.170 0.004 0.000 0.245 118 I C 2.474 178.505 176.117 -0.143 0.000 1.102 118 I CA 1.428 62.618 61.300 -0.184 0.000 1.385 118 I CB -0.462 37.421 38.000 -0.194 0.000 1.064 118 I HN -0.054 nan 8.210 nan 0.000 0.414 119 K N 1.585 121.950 120.400 -0.059 0.000 2.057 119 K HA -0.208 4.114 4.320 0.004 0.000 0.207 119 K C 2.090 178.683 176.600 -0.012 0.000 1.049 119 K CA 1.515 57.797 56.287 -0.008 0.000 0.931 119 K CB 0.046 32.560 32.500 0.023 0.000 0.714 119 K HN 0.207 nan 8.250 nan 0.000 0.440 120 K N 0.139 120.521 120.400 -0.030 0.000 2.057 120 K HA -0.074 4.249 4.320 0.004 0.000 0.206 120 K C 2.020 178.597 176.600 -0.038 0.000 1.050 120 K CA 1.269 57.540 56.287 -0.026 0.000 0.935 120 K CB 0.037 32.518 32.500 -0.031 0.000 0.715 120 K HN -0.006 nan 8.250 nan 0.000 0.439 121 V N 1.560 121.430 119.914 -0.073 0.000 2.427 121 V HA -0.213 3.909 4.120 0.004 0.000 0.248 121 V C 2.165 178.222 176.094 -0.061 0.000 1.051 121 V CA 1.221 63.469 62.300 -0.085 0.000 1.048 121 V CB -0.329 31.412 31.823 -0.136 0.000 0.666 121 V HN 0.217 nan 8.190 nan 0.000 0.456 122 L N 0.572 121.754 121.223 -0.068 0.000 2.012 122 L HA -0.137 4.205 4.340 0.004 0.000 0.210 122 L C 2.663 179.602 176.870 0.115 0.000 1.073 122 L CA 2.464 57.314 54.840 0.017 0.000 0.748 122 L CB -1.672 40.395 42.059 0.014 0.000 0.891 122 L HN 0.331 nan 8.230 nan 0.000 0.431 123 A N -0.766 122.093 122.820 0.064 0.000 1.940 123 A HA -0.219 4.103 4.320 0.004 0.000 0.219 123 A C 2.425 180.018 177.584 0.015 0.000 1.176 123 A CA 2.008 54.076 52.037 0.050 0.000 0.631 123 A CB -0.842 18.178 19.000 0.034 0.000 0.814 123 A HN 0.587 nan 8.150 nan 0.000 0.446 124 S N -1.085 114.616 115.700 0.002 0.000 2.507 124 S HA -0.036 4.437 4.470 0.004 0.000 0.235 124 S C 1.138 175.725 174.600 -0.022 0.000 0.988 124 S CA 1.145 59.335 58.200 -0.017 0.000 0.944 124 S CB -0.049 63.136 63.200 -0.026 0.000 0.762 124 S HN 0.407 nan 8.310 nan 0.000 0.526 125 K N 1.357 121.760 120.400 0.004 0.000 2.455 125 K HA 0.304 4.626 4.320 0.004 0.000 0.206 125 K C -0.004 176.487 176.600 -0.182 0.000 1.027 125 K CA -0.214 56.066 56.287 -0.013 0.000 1.113 125 K CB -0.357 32.219 32.500 0.127 0.000 0.850 125 K HN 0.407 nan 8.250 nan 0.000 0.503 126 N N 0.510 119.110 118.700 -0.167 0.000 2.818 126 N HA -0.175 4.567 4.740 0.004 0.000 0.250 126 N C -1.230 174.031 175.510 -0.415 0.000 1.108 126 N CA 0.459 53.343 53.050 -0.275 0.000 0.745 126 N CB -1.022 37.261 38.487 -0.340 0.000 1.104 126 N HN 0.072 nan 8.380 nan 0.000 0.557 127 F N 1.061 120.962 119.950 -0.082 0.000 2.361 127 F HA 0.496 5.025 4.527 0.005 0.000 0.364 127 F C 1.450 177.320 175.800 0.118 0.000 1.117 127 F CA -0.208 57.737 58.000 -0.092 0.000 1.071 127 F CB 1.327 40.155 39.000 -0.287 0.000 1.188 127 F HN -0.064 nan 8.300 nan 0.000 0.464 128 G N 1.842 110.876 108.800 0.390 0.000 2.494 128 G HA2 0.065 4.027 3.960 0.004 0.000 0.270 128 G HA3 0.065 4.027 3.960 0.004 0.000 0.270 128 G C 0.444 175.514 174.900 0.283 0.000 1.423 128 G CA -0.349 44.915 45.100 0.273 0.000 1.055 128 G HN 0.522 nan 8.290 nan 0.000 0.536 129 D N -0.733 119.765 120.400 0.164 0.000 2.172 129 D HA -0.148 4.494 4.640 0.004 0.000 0.196 129 D C 2.159 178.515 176.300 0.093 0.000 0.999 129 D CA 1.310 55.381 54.000 0.117 0.000 0.856 129 D CB 0.033 40.875 40.800 0.070 0.000 0.934 129 D HN 0.505 nan 8.370 nan 0.000 0.453 130 K N -0.400 120.026 120.400 0.043 0.000 2.074 130 K HA -0.221 4.101 4.320 0.004 0.000 0.209 130 K C 1.777 178.280 176.600 -0.162 0.000 1.048 130 K CA 1.267 57.482 56.287 -0.119 0.000 0.926 130 K CB -0.216 32.124 32.500 -0.267 0.000 0.713 130 K HN 0.233 nan 8.250 nan 0.000 0.444 131 Y N 0.101 120.503 120.300 0.169 0.000 2.286 131 Y HA 0.024 4.576 4.550 0.003 0.000 0.293 131 Y C 2.431 178.502 175.900 0.284 0.000 1.124 131 Y CA 0.924 59.160 58.100 0.226 0.000 1.178 131 Y CB -0.406 38.212 38.460 0.264 0.000 1.010 131 Y HN 0.189 nan 8.280 nan 0.000 0.536 132 A N 0.468 123.491 122.820 0.337 0.000 1.933 132 A HA -0.234 4.089 4.320 0.004 0.000 0.218 132 A C 1.879 179.592 177.584 0.214 0.000 1.175 132 A CA 2.055 54.244 52.037 0.254 0.000 0.628 132 A CB -0.952 18.143 19.000 0.158 0.000 0.814 132 A HN 0.614 nan 8.150 nan 0.000 0.444 133 N N -0.094 118.689 118.700 0.138 0.000 2.216 133 N HA -0.004 4.739 4.740 0.004 0.000 0.183 133 N C 1.928 177.472 175.510 0.056 0.000 1.017 133 N CA 0.845 53.941 53.050 0.077 0.000 0.861 133 N CB -0.210 38.294 38.487 0.029 0.000 0.986 133 N HN 0.497 nan 8.380 nan 0.000 0.428 134 A N 0.448 123.298 122.820 0.050 0.000 1.898 134 A HA -0.123 4.199 4.320 0.004 0.000 0.216 134 A C 1.609 179.141 177.584 -0.086 0.000 1.181 134 A CA 0.985 52.991 52.037 -0.051 0.000 0.620 134 A CB -0.918 18.027 19.000 -0.091 0.000 0.819 134 A HN 0.412 nan 8.150 nan 0.000 0.442 135 W N -0.266 121.041 121.300 0.012 0.000 2.402 135 W HA 0.030 4.692 4.660 0.003 0.000 0.286 135 W C 2.692 179.208 176.519 -0.005 0.000 1.221 135 W CA 1.314 58.662 57.345 0.005 0.000 1.257 135 W CB -0.126 29.348 29.460 0.023 0.000 1.120 135 W HN 0.385 nan 8.180 nan 0.000 0.551 136 A N 0.077 123.013 122.820 0.195 0.000 1.972 136 A HA -0.174 4.149 4.320 0.004 0.000 0.219 136 A C 2.042 179.653 177.584 0.046 0.000 1.169 136 A CA 1.327 53.434 52.037 0.116 0.000 0.635 136 A CB -0.447 18.605 19.000 0.088 0.000 0.810 136 A HN 0.048 nan 8.150 nan 0.000 0.446 137 K N -0.728 119.670 120.400 -0.003 0.000 2.097 137 K HA -0.091 4.231 4.320 0.004 0.000 0.206 137 K C 1.880 178.421 176.600 -0.099 0.000 1.049 137 K CA 1.187 57.440 56.287 -0.057 0.000 0.933 137 K CB -0.590 31.859 32.500 -0.085 0.000 0.717 137 K HN 0.469 nan 8.250 nan 0.000 0.442 138 L N 0.937 122.081 121.223 -0.131 0.000 2.072 138 L HA -0.100 4.242 4.340 0.004 0.000 0.205 138 L C 2.075 178.864 176.870 -0.134 0.000 1.079 138 L CA 1.298 56.018 54.840 -0.200 0.000 0.752 138 L CB -0.422 41.459 42.059 -0.296 0.000 0.906 138 L HN -0.178 nan 8.230 nan 0.000 0.436 139 V N 0.241 120.164 119.914 0.014 0.000 2.490 139 V HA -0.272 3.850 4.120 0.004 0.000 0.250 139 V C 2.780 178.902 176.094 0.047 0.000 1.061 139 V CA 1.485 63.855 62.300 0.118 0.000 1.064 139 V CB -1.373 30.569 31.823 0.199 0.000 0.670 139 V HN 0.599 nan 8.190 nan 0.000 0.461 140 A N -0.268 122.548 122.820 -0.006 0.000 2.015 140 A HA -0.119 4.204 4.320 0.004 0.000 0.219 140 A C 2.352 179.873 177.584 -0.105 0.000 1.163 140 A CA 1.743 53.760 52.037 -0.033 0.000 0.646 140 A CB -0.487 18.495 19.000 -0.031 0.000 0.806 140 A HN 0.367 nan 8.150 nan 0.000 0.448 141 V N -0.459 119.354 119.914 -0.168 0.000 2.358 141 V HA -0.212 3.911 4.120 0.004 0.000 0.246 141 V C 2.533 178.456 176.094 -0.286 0.000 1.047 141 V CA 1.964 64.121 62.300 -0.238 0.000 1.035 141 V CB -0.741 30.893 31.823 -0.316 0.000 0.658 141 V HN 0.380 nan 8.190 nan 0.000 0.452 142 V N -0.426 119.286 119.914 -0.338 0.000 2.358 142 V HA -0.288 3.834 4.120 0.004 0.000 0.246 142 V C 2.452 178.326 176.094 -0.366 0.000 1.047 142 V CA 1.854 63.898 62.300 -0.426 0.000 1.035 142 V CB -0.771 30.696 31.823 -0.594 0.000 0.658 142 V HN 0.563 nan 8.190 nan 0.000 0.452 143 Q N 0.096 119.753 119.800 -0.239 0.000 2.135 143 Q HA -0.200 4.142 4.340 0.004 0.000 0.204 143 Q C 2.346 178.275 176.000 -0.118 0.000 0.981 143 Q CA 1.786 57.506 55.803 -0.138 0.000 0.856 143 Q CB -0.429 28.303 28.738 -0.010 0.000 0.902 143 Q HN 0.679 nan 8.270 nan 0.000 0.425 144 A N 0.545 123.292 122.820 -0.123 0.000 2.121 144 A HA 0.010 4.333 4.320 0.004 0.000 0.218 144 A C 2.020 179.541 177.584 -0.106 0.000 1.154 144 A CA 1.345 53.323 52.037 -0.098 0.000 0.679 144 A CB -0.281 18.657 19.000 -0.103 0.000 0.795 144 A HN 0.364 nan 8.150 nan 0.000 0.458 145 A N -1.115 121.617 122.820 -0.146 0.000 2.267 145 A HA 0.533 4.855 4.320 0.004 0.000 0.213 145 A C 0.907 178.433 177.584 -0.097 0.000 1.192 145 A CA -0.176 51.786 52.037 -0.126 0.000 0.851 145 A CB -0.112 18.796 19.000 -0.152 0.000 0.881 145 A HN 0.405 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.158 121.223 -0.109 0.000 2.949 146 L HA 0.000 4.342 4.340 0.004 0.000 0.249 146 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 146 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502