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 3kp6_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRRIEDHISF LEKFINDVNT LTAKLLKDLQ TEYGISAEQS HVLNMLSIEA DATA SEQUENCE LTVGQITEKQ GVNKAAVSRR VKKLLNAELV KLXXXXXXXX XXXKIIKLSN DATA SEQUENCE KGKKYIKERK AIMSHIASDM TSDFDSKEIE KVRQVLEIID YRIQSYTSKL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.108 176.094 0.023 0.000 1.182 2 V CA 0.000 62.310 62.300 0.017 0.000 1.235 2 V CB 0.000 31.831 31.823 0.014 0.000 1.184 3 R N 1.348 121.864 120.500 0.027 0.000 3.559 3 R HA 0.447 4.786 4.340 -0.000 0.000 0.273 3 R C 0.992 177.323 176.300 0.052 0.000 1.423 3 R CA -0.117 56.004 56.100 0.035 0.000 1.581 3 R CB 0.115 30.432 30.300 0.028 0.000 1.338 3 R HN 0.455 nan 8.270 nan 0.000 0.667 4 R N 1.166 121.710 120.500 0.073 0.000 2.313 4 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 4 R C 0.889 177.313 176.300 0.207 0.000 0.958 4 R CA 0.834 57.000 56.100 0.110 0.000 1.047 4 R CB 0.041 30.415 30.300 0.124 0.000 0.955 4 R HN 0.277 nan 8.270 nan 0.000 0.481 5 I N 1.727 122.390 120.570 0.155 0.000 2.335 5 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 5 I C 1.998 178.213 176.117 0.162 0.000 1.129 5 I CA 1.690 63.089 61.300 0.164 0.000 1.402 5 I CB -1.518 36.518 38.000 0.059 0.000 1.069 5 I HN 0.471 nan 8.210 nan 0.000 0.424 6 E N 1.680 121.940 120.200 0.101 0.000 2.160 6 E HA -0.303 4.046 4.350 -0.000 0.000 0.195 6 E C 1.681 178.324 176.600 0.071 0.000 0.991 6 E CA 1.902 58.345 56.400 0.071 0.000 0.810 6 E CB -0.474 29.254 29.700 0.046 0.000 0.742 6 E HN 0.530 nan 8.360 nan 0.000 0.466 7 D N 0.239 120.675 120.400 0.060 0.000 2.149 7 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 7 D C 1.936 178.221 176.300 -0.024 0.000 0.972 7 D CA 1.159 55.153 54.000 -0.010 0.000 0.835 7 D CB 0.051 40.795 40.800 -0.094 0.000 0.966 7 D HN 0.298 nan 8.370 nan 0.000 0.476 8 H N -0.073 119.041 119.070 0.075 0.000 2.326 8 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 8 H C 2.406 177.812 175.328 0.130 0.000 1.081 8 H CA 1.169 57.282 56.048 0.109 0.000 1.334 8 H CB -0.146 29.649 29.762 0.055 0.000 1.385 8 H HN 0.270 nan 8.280 nan 0.000 0.504 9 I N 0.688 121.373 120.570 0.191 0.000 2.151 9 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 9 I C 2.585 178.750 176.117 0.080 0.000 1.080 9 I CA 1.100 62.464 61.300 0.107 0.000 1.339 9 I CB -0.295 37.745 38.000 0.066 0.000 1.039 9 I HN 0.079 nan 8.210 nan 0.000 0.409 10 S N 0.624 116.374 115.700 0.082 0.000 2.359 10 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 10 S C 1.856 176.494 174.600 0.064 0.000 1.035 10 S CA 1.614 59.850 58.200 0.060 0.000 1.018 10 S CB -0.516 62.719 63.200 0.059 0.000 0.876 10 S HN 0.445 nan 8.310 nan 0.000 0.448 11 F N 2.597 122.553 119.950 0.010 0.000 2.075 11 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 11 F C 1.974 177.822 175.800 0.079 0.000 1.113 11 F CA 1.167 59.182 58.000 0.024 0.000 1.218 11 F CB -0.845 38.139 39.000 -0.026 0.000 0.984 11 F HN 0.159 nan 8.300 nan 0.000 0.472 12 L N 1.075 122.204 121.223 -0.156 0.000 2.051 12 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 12 L C 2.152 178.952 176.870 -0.115 0.000 1.076 12 L CA 2.194 56.930 54.840 -0.174 0.000 0.758 12 L CB -1.117 40.948 42.059 0.010 0.000 0.890 12 L HN 0.350 nan 8.230 nan 0.000 0.433 13 E N -0.813 119.344 120.200 -0.071 0.000 2.150 13 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 13 E C 2.119 178.677 176.600 -0.070 0.000 0.985 13 E CA 1.055 57.428 56.400 -0.045 0.000 0.814 13 E CB -0.105 29.583 29.700 -0.020 0.000 0.752 13 E HN 0.506 nan 8.360 nan 0.000 0.466 14 K N 0.402 120.735 120.400 -0.112 0.000 2.103 14 K HA -0.144 4.175 4.320 -0.000 0.000 0.204 14 K C 1.956 178.465 176.600 -0.151 0.000 1.052 14 K CA 0.766 56.988 56.287 -0.108 0.000 0.945 14 K CB -0.087 32.364 32.500 -0.080 0.000 0.722 14 K HN 0.037 nan 8.250 nan 0.000 0.443 15 F N 1.707 121.403 119.950 -0.423 0.000 2.084 15 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 15 F C 1.823 177.504 175.800 -0.197 0.000 1.111 15 F CA 1.360 59.130 58.000 -0.384 0.000 1.224 15 F CB -0.143 38.483 39.000 -0.624 0.000 0.991 15 F HN -0.066 nan 8.300 nan 0.000 0.471 16 I N 0.468 121.000 120.570 -0.062 0.000 2.208 16 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 16 I C 2.203 178.237 176.117 -0.139 0.000 1.097 16 I CA 1.901 63.154 61.300 -0.078 0.000 1.363 16 I CB -0.690 37.319 38.000 0.015 0.000 1.051 16 I HN 0.287 nan 8.210 nan 0.000 0.413 17 N N 0.993 119.625 118.700 -0.113 0.000 2.104 17 N HA -0.231 4.508 4.740 -0.000 0.000 0.190 17 N C 1.476 176.910 175.510 -0.127 0.000 1.024 17 N CA 1.820 54.814 53.050 -0.093 0.000 0.853 17 N CB -0.008 38.438 38.487 -0.067 0.000 1.008 17 N HN 0.200 nan 8.380 nan 0.000 0.424 18 D N -0.459 119.829 120.400 -0.187 0.000 2.144 18 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 18 D C 2.002 178.166 176.300 -0.227 0.000 0.978 18 D CA 0.633 54.519 54.000 -0.191 0.000 0.833 18 D CB -0.323 40.354 40.800 -0.205 0.000 0.961 18 D HN 0.151 nan 8.370 nan 0.000 0.470 19 V N 1.799 121.511 119.914 -0.337 0.000 2.407 19 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 19 V C 2.046 178.043 176.094 -0.162 0.000 1.055 19 V CA 1.361 63.486 62.300 -0.292 0.000 1.049 19 V CB -0.371 31.237 31.823 -0.358 0.000 0.662 19 V HN 0.159 nan 8.190 nan 0.000 0.455 20 N N -0.105 118.520 118.700 -0.125 0.000 2.106 20 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 20 N C 1.946 177.424 175.510 -0.054 0.000 1.029 20 N CA 1.869 54.879 53.050 -0.067 0.000 0.848 20 N CB -0.662 37.810 38.487 -0.024 0.000 1.007 20 N HN 0.403 nan 8.380 nan 0.000 0.423 21 T N 2.024 116.541 114.554 -0.061 0.000 2.652 21 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 21 T C 1.949 176.622 174.700 -0.045 0.000 1.039 21 T CA 0.816 62.890 62.100 -0.044 0.000 1.153 21 T CB -0.380 68.460 68.868 -0.047 0.000 0.863 21 T HN 0.088 nan 8.240 nan 0.000 0.428 22 L N 0.934 122.118 121.223 -0.065 0.000 2.093 22 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 22 L C 2.426 179.265 176.870 -0.050 0.000 1.085 22 L CA 1.822 56.628 54.840 -0.055 0.000 0.755 22 L CB -1.212 40.806 42.059 -0.068 0.000 0.904 22 L HN 0.179 nan 8.230 nan 0.000 0.435 23 T N -0.052 114.464 114.554 -0.064 0.000 2.708 23 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 23 T C 1.933 176.606 174.700 -0.045 0.000 1.037 23 T CA 1.370 63.431 62.100 -0.065 0.000 1.146 23 T CB -0.527 68.287 68.868 -0.090 0.000 0.865 23 T HN 0.534 nan 8.240 nan 0.000 0.435 24 A N 1.622 124.424 122.820 -0.031 0.000 1.908 24 A HA -0.144 4.175 4.320 -0.000 0.000 0.218 24 A C 2.289 179.872 177.584 -0.001 0.000 1.181 24 A CA 1.555 53.588 52.037 -0.006 0.000 0.627 24 A CB -0.416 18.590 19.000 0.010 0.000 0.818 24 A HN 0.392 nan 8.150 nan 0.000 0.445 25 K N -0.722 119.673 120.400 -0.008 0.000 2.057 25 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 25 K C 1.852 178.450 176.600 -0.003 0.000 1.050 25 K CA 1.167 57.452 56.287 -0.004 0.000 0.935 25 K CB -0.294 32.201 32.500 -0.008 0.000 0.715 25 K HN 0.477 nan 8.250 nan 0.000 0.439 26 L N 0.711 121.927 121.223 -0.012 0.000 2.217 26 L HA -0.098 4.241 4.340 -0.000 0.000 0.211 26 L C 1.863 178.727 176.870 -0.010 0.000 1.107 26 L CA 0.768 55.599 54.840 -0.014 0.000 0.783 26 L CB -0.018 42.025 42.059 -0.026 0.000 0.919 26 L HN 0.156 nan 8.230 nan 0.000 0.442 27 L N -1.115 120.105 121.223 -0.005 0.000 2.640 27 L HA 0.018 4.357 4.340 -0.000 0.000 0.230 27 L C 2.192 179.092 176.870 0.051 0.000 1.123 27 L CA 0.018 54.868 54.840 0.016 0.000 0.900 27 L CB -0.105 41.961 42.059 0.011 0.000 1.146 27 L HN 0.156 nan 8.230 nan 0.000 0.484 28 K N 0.890 121.313 120.400 0.037 0.000 2.032 28 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 28 K C 1.452 178.086 176.600 0.056 0.000 1.048 28 K CA 1.881 58.193 56.287 0.043 0.000 0.927 28 K CB 0.160 32.676 32.500 0.028 0.000 0.712 28 K HN 0.192 nan 8.250 nan 0.000 0.441 29 D N 0.657 121.088 120.400 0.052 0.000 2.117 29 D HA -0.163 4.476 4.640 -0.000 0.000 0.197 29 D C 1.859 178.220 176.300 0.100 0.000 0.987 29 D CA 0.807 54.843 54.000 0.060 0.000 0.829 29 D CB -0.141 40.686 40.800 0.045 0.000 0.961 29 D HN 0.164 nan 8.370 nan 0.000 0.460 30 L N 0.886 122.184 121.223 0.125 0.000 2.093 30 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 30 L C 2.098 179.161 176.870 0.322 0.000 1.085 30 L CA 1.608 56.581 54.840 0.222 0.000 0.755 30 L CB -0.423 41.733 42.059 0.161 0.000 0.904 30 L HN -0.064 nan 8.230 nan 0.000 0.435 31 Q N -1.287 118.646 119.800 0.222 0.000 2.170 31 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 31 Q C 1.934 178.000 176.000 0.109 0.000 0.976 31 Q CA 2.109 57.992 55.803 0.132 0.000 0.858 31 Q CB -0.175 28.603 28.738 0.066 0.000 0.907 31 Q HN 0.544 nan 8.270 nan 0.000 0.433 32 T N 0.730 115.346 114.554 0.103 0.000 2.737 32 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 32 T C 1.649 176.393 174.700 0.074 0.000 1.038 32 T CA 1.518 63.659 62.100 0.067 0.000 1.144 32 T CB -0.229 68.668 68.868 0.049 0.000 0.866 32 T HN 0.363 nan 8.240 nan 0.000 0.434 33 E N 0.740 121.004 120.200 0.107 0.000 2.209 33 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 33 E C 1.057 177.635 176.600 -0.037 0.000 0.993 33 E CA 1.452 57.878 56.400 0.043 0.000 0.819 33 E CB -0.499 29.243 29.700 0.070 0.000 0.745 33 E HN 0.648 nan 8.360 nan 0.000 0.477 34 Y N -0.408 119.898 120.300 0.011 0.000 2.468 34 Y HA 0.346 4.895 4.550 -0.000 0.000 0.268 34 Y C 1.377 177.239 175.900 -0.063 0.000 1.177 34 Y CA 0.293 58.379 58.100 -0.024 0.000 1.265 34 Y CB 0.642 39.066 38.460 -0.059 0.000 1.103 34 Y HN 0.185 nan 8.280 nan 0.000 0.522 35 G N 1.961 110.794 108.800 0.055 0.000 2.323 35 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.292 35 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.292 35 G C 0.067 174.964 174.900 -0.004 0.000 1.040 35 G CA 0.737 45.845 45.100 0.014 0.000 0.942 35 G HN 0.535 nan 8.290 nan 0.000 0.506 36 I N -2.993 117.565 120.570 -0.020 0.000 2.934 36 I HA 0.892 5.062 4.170 -0.000 0.000 0.306 36 I C 0.234 176.322 176.117 -0.050 0.000 1.110 36 I CA -0.750 60.510 61.300 -0.067 0.000 1.019 36 I CB 2.205 40.100 38.000 -0.175 0.000 1.227 36 I HN 0.291 nan 8.210 nan 0.000 0.434 37 S N 2.841 118.517 115.700 -0.040 0.000 2.713 37 S HA 0.686 5.155 4.470 -0.000 0.000 0.283 37 S C 1.060 175.665 174.600 0.008 0.000 1.161 37 S CA -0.153 58.042 58.200 -0.009 0.000 0.999 37 S CB 1.636 64.834 63.200 -0.004 0.000 1.039 37 S HN 1.015 nan 8.310 nan 0.000 0.548 38 A N 0.595 123.444 122.820 0.049 0.000 1.933 38 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 38 A C 1.855 179.584 177.584 0.242 0.000 1.175 38 A CA 1.665 53.774 52.037 0.120 0.000 0.628 38 A CB -1.132 17.944 19.000 0.127 0.000 0.814 38 A HN 0.886 nan 8.150 nan 0.000 0.444 39 E N 0.194 120.464 120.200 0.117 0.000 2.150 39 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 39 E C 2.035 178.668 176.600 0.055 0.000 0.985 39 E CA 1.407 57.824 56.400 0.027 0.000 0.814 39 E CB -0.331 29.334 29.700 -0.058 0.000 0.752 39 E HN 0.767 nan 8.360 nan 0.000 0.466 40 Q N -0.010 119.808 119.800 0.030 0.000 2.187 40 Q HA -0.018 4.321 4.340 -0.000 0.000 0.199 40 Q C 2.209 178.210 176.000 0.002 0.000 0.957 40 Q CA 1.176 56.977 55.803 -0.003 0.000 0.857 40 Q CB -0.034 28.677 28.738 -0.046 0.000 0.929 40 Q HN 0.219 nan 8.270 nan 0.000 0.453 41 S N -0.124 115.588 115.700 0.019 0.000 2.368 41 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 41 S C 1.726 176.390 174.600 0.107 0.000 1.029 41 S CA 0.876 59.094 58.200 0.030 0.000 0.988 41 S CB -0.192 63.047 63.200 0.064 0.000 0.838 41 S HN 0.454 nan 8.310 nan 0.000 0.462 42 H N 0.339 119.420 119.070 0.018 0.000 2.265 42 H HA -0.091 4.465 4.556 -0.000 0.000 0.295 42 H C 2.310 177.647 175.328 0.015 0.000 1.084 42 H CA 2.025 58.083 56.048 0.017 0.000 1.261 42 H CB -0.579 29.185 29.762 0.004 0.000 1.360 42 H HN 0.303 nan 8.280 nan 0.000 0.487 43 V N 1.395 121.403 119.914 0.156 0.000 2.332 43 V HA -0.260 3.859 4.120 -0.000 0.000 0.248 43 V C 2.815 178.944 176.094 0.058 0.000 1.055 43 V CA 1.531 63.877 62.300 0.077 0.000 1.038 43 V CB -0.628 31.219 31.823 0.040 0.000 0.651 43 V HN 0.283 nan 8.190 nan 0.000 0.450 44 L N -0.077 121.180 121.223 0.057 0.000 2.141 44 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 44 L C 2.359 179.271 176.870 0.069 0.000 1.094 44 L CA 1.627 56.503 54.840 0.060 0.000 0.763 44 L CB -0.721 41.380 42.059 0.070 0.000 0.908 44 L HN 0.464 nan 8.230 nan 0.000 0.437 45 N N -0.036 118.706 118.700 0.070 0.000 2.289 45 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 45 N C 1.974 177.501 175.510 0.028 0.000 1.016 45 N CA 0.844 53.915 53.050 0.035 0.000 0.872 45 N CB 0.089 38.579 38.487 0.005 0.000 0.973 45 N HN 0.306 nan 8.380 nan 0.000 0.433 46 M N 0.279 119.903 119.600 0.041 0.000 2.123 46 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 46 M C 1.802 178.118 176.300 0.026 0.000 1.069 46 M CA 1.168 56.488 55.300 0.034 0.000 1.133 46 M CB -0.034 32.590 32.600 0.039 0.000 1.356 46 M HN 0.143 nan 8.290 nan 0.000 0.415 47 L N -0.295 120.945 121.223 0.028 0.000 2.456 47 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 47 L C 2.389 179.271 176.870 0.020 0.000 1.148 47 L CA 0.774 55.628 54.840 0.023 0.000 0.825 47 L CB -0.781 41.292 42.059 0.024 0.000 0.937 47 L HN 0.374 nan 8.230 nan 0.000 0.450 48 S N -0.911 114.800 115.700 0.018 0.000 2.561 48 S HA 0.022 4.491 4.470 -0.000 0.000 0.225 48 S C 1.723 176.328 174.600 0.007 0.000 0.977 48 S CA 0.096 58.302 58.200 0.010 0.000 0.926 48 S CB -0.090 63.111 63.200 0.001 0.000 0.769 48 S HN 0.210 nan 8.310 nan 0.000 0.533 49 I N 2.218 122.794 120.570 0.011 0.000 2.272 49 I HA 0.197 4.367 4.170 -0.000 0.000 0.235 49 I C 0.985 177.109 176.117 0.012 0.000 1.071 49 I CA 1.040 62.346 61.300 0.011 0.000 1.374 49 I CB -1.098 36.910 38.000 0.014 0.000 1.121 49 I HN 0.645 nan 8.210 nan 0.000 0.420 50 E N 0.513 120.721 120.200 0.013 0.000 2.335 50 E HA 0.593 4.943 4.350 -0.000 0.000 0.280 50 E C -1.006 175.602 176.600 0.013 0.000 0.918 50 E CA -0.859 55.549 56.400 0.013 0.000 0.765 50 E CB 1.942 31.649 29.700 0.013 0.000 1.218 50 E HN 0.109 nan 8.360 nan 0.000 0.425 51 A N 4.062 126.890 122.820 0.012 0.000 2.565 51 A HA 0.402 4.722 4.320 -0.000 0.000 0.237 51 A C -0.255 177.336 177.584 0.011 0.000 1.053 51 A CA 0.286 52.330 52.037 0.012 0.000 0.755 51 A CB -0.147 18.859 19.000 0.011 0.000 0.980 51 A HN 0.573 nan 8.150 nan 0.000 0.506 52 L N 0.922 122.152 121.223 0.011 0.000 2.223 52 L HA 0.798 5.138 4.340 -0.000 0.000 0.243 52 L C 0.431 177.306 176.870 0.008 0.000 1.105 52 L CA -0.702 54.144 54.840 0.010 0.000 0.943 52 L CB 1.988 44.054 42.059 0.011 0.000 1.542 52 L HN 0.812 nan 8.230 nan 0.000 0.437 53 T N -3.161 111.397 114.554 0.007 0.000 2.887 53 T HA 0.397 4.747 4.350 -0.000 0.000 0.292 53 T C 0.704 175.407 174.700 0.004 0.000 1.087 53 T CA -0.579 61.524 62.100 0.005 0.000 1.009 53 T CB 1.539 70.410 68.868 0.004 0.000 1.203 53 T HN 0.219 nan 8.240 nan 0.000 0.518 54 V N 1.458 121.373 119.914 0.003 0.000 2.828 54 V HA 0.023 4.143 4.120 -0.000 0.000 0.260 54 V C 2.663 178.757 176.094 0.001 0.000 1.101 54 V CA 2.179 64.480 62.300 0.001 0.000 1.123 54 V CB -1.692 30.131 31.823 -0.000 0.000 0.704 54 V HN 1.043 nan 8.190 nan 0.000 0.493 55 G N -0.298 108.503 108.800 0.001 0.000 2.454 55 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.214 55 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.214 55 G C 1.435 176.336 174.900 0.002 0.000 1.217 55 G CA 0.735 45.836 45.100 0.001 0.000 0.799 55 G HN 0.491 nan 8.290 nan 0.000 0.538 56 Q N 0.402 120.204 119.800 0.003 0.000 2.061 56 Q HA -0.040 4.299 4.340 -0.000 0.000 0.204 56 Q C 2.555 178.558 176.000 0.005 0.000 0.984 56 Q CA 1.332 57.138 55.803 0.005 0.000 0.846 56 Q CB -0.438 28.303 28.738 0.007 0.000 0.902 56 Q HN 0.590 nan 8.270 nan 0.000 0.421 57 I N 0.016 120.589 120.570 0.006 0.000 2.151 57 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 57 I C 1.971 178.089 176.117 0.002 0.000 1.080 57 I CA 1.569 62.872 61.300 0.006 0.000 1.339 57 I CB -0.690 37.313 38.000 0.005 0.000 1.039 57 I HN 0.254 nan 8.210 nan 0.000 0.409 58 T N 0.215 114.769 114.554 -0.000 0.000 2.788 58 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 58 T C 1.752 176.450 174.700 -0.003 0.000 1.044 58 T CA 1.100 63.198 62.100 -0.004 0.000 1.139 58 T CB -0.131 68.735 68.868 -0.004 0.000 0.867 58 T HN 0.313 nan 8.240 nan 0.000 0.454 59 E N 1.878 122.078 120.200 0.000 0.000 1.998 59 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 59 E C 2.282 178.884 176.600 0.003 0.000 1.003 59 E CA 1.101 57.502 56.400 0.001 0.000 0.829 59 E CB -0.419 29.283 29.700 0.002 0.000 0.777 59 E HN 0.489 nan 8.360 nan 0.000 0.460 60 K N 0.788 121.191 120.400 0.005 0.000 2.077 60 K HA -0.282 4.038 4.320 -0.000 0.000 0.213 60 K C 2.320 178.925 176.600 0.007 0.000 1.051 60 K CA 1.910 58.202 56.287 0.009 0.000 0.929 60 K CB -0.290 32.218 32.500 0.013 0.000 0.715 60 K HN 0.004 nan 8.250 nan 0.000 0.451 61 Q N 0.016 119.819 119.800 0.004 0.000 2.029 61 Q HA -0.162 4.178 4.340 -0.000 0.000 0.209 61 Q C 1.037 177.032 176.000 -0.009 0.000 0.999 61 Q CA 2.309 58.110 55.803 -0.004 0.000 0.857 61 Q CB -0.234 28.497 28.738 -0.011 0.000 0.926 61 Q HN 0.493 nan 8.270 nan 0.000 0.415 62 G N -1.850 106.945 108.800 -0.008 0.000 2.301 62 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.194 62 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.194 62 G C -0.973 173.920 174.900 -0.012 0.000 1.266 62 G CA -0.312 44.783 45.100 -0.009 0.000 1.210 62 G HN 0.770 nan 8.290 nan 0.000 0.524 63 V N -0.041 119.865 119.914 -0.014 0.000 2.400 63 V HA 0.535 4.655 4.120 -0.000 0.000 0.263 63 V C -0.251 175.832 176.094 -0.019 0.000 1.026 63 V CA -0.165 62.127 62.300 -0.014 0.000 1.077 63 V CB -0.014 31.800 31.823 -0.014 0.000 1.054 63 V HN 0.652 nan 8.190 nan 0.000 0.477 64 N N 4.857 123.547 118.700 -0.016 0.000 2.599 64 N HA 0.350 5.090 4.740 -0.000 0.000 0.283 64 N C -0.477 175.025 175.510 -0.013 0.000 1.160 64 N CA -0.426 52.613 53.050 -0.018 0.000 0.869 64 N CB 2.172 40.646 38.487 -0.021 0.000 1.448 64 N HN 0.689 nan 8.380 nan 0.000 0.535 65 K N 0.699 121.091 120.400 -0.013 0.000 2.860 65 K HA 0.484 4.804 4.320 -0.000 0.000 0.204 65 K C 0.094 176.688 176.600 -0.010 0.000 1.127 65 K CA -0.066 56.215 56.287 -0.010 0.000 1.050 65 K CB 1.118 33.613 32.500 -0.008 0.000 0.745 65 K HN 0.517 nan 8.250 nan 0.000 0.459 66 A N 0.011 122.824 122.820 -0.012 0.000 1.655 66 A HA 0.376 4.696 4.320 -0.000 0.000 0.180 66 A C 0.248 177.825 177.584 -0.012 0.000 1.582 66 A CA 0.337 52.367 52.037 -0.011 0.000 1.292 66 A CB 0.098 19.091 19.000 -0.011 0.000 1.144 66 A HN 0.089 nan 8.150 nan 0.000 0.609 67 A N 0.179 122.991 122.820 -0.014 0.000 3.106 67 A HA 0.590 4.910 4.320 -0.000 0.000 0.306 67 A C 0.792 178.365 177.584 -0.018 0.000 1.192 67 A CA 0.559 52.586 52.037 -0.015 0.000 0.994 67 A CB 0.019 19.009 19.000 -0.016 0.000 1.107 67 A HN 1.049 nan 8.150 nan 0.000 0.585 68 V N -1.087 118.817 119.914 -0.017 0.000 3.379 68 V HA 0.036 4.156 4.120 -0.000 0.000 0.249 68 V C 2.078 178.165 176.094 -0.012 0.000 1.184 68 V CA 2.165 64.454 62.300 -0.018 0.000 1.106 68 V CB 0.714 32.526 31.823 -0.018 0.000 0.826 68 V HN 0.547 nan 8.190 nan 0.000 0.465 69 S N -0.238 115.456 115.700 -0.010 0.000 2.470 69 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 69 S C 2.038 176.633 174.600 -0.008 0.000 1.006 69 S CA 1.020 59.216 58.200 -0.007 0.000 0.934 69 S CB -0.318 62.878 63.200 -0.006 0.000 0.778 69 S HN 0.594 nan 8.310 nan 0.000 0.517 70 R N 0.354 120.849 120.500 -0.009 0.000 2.236 70 R HA 0.195 4.535 4.340 -0.000 0.000 0.208 70 R C 2.066 178.359 176.300 -0.011 0.000 1.036 70 R CA 0.485 56.579 56.100 -0.010 0.000 1.001 70 R CB 0.025 30.319 30.300 -0.010 0.000 0.896 70 R HN 0.245 nan 8.270 nan 0.000 0.464 71 R N -0.458 120.035 120.500 -0.012 0.000 2.246 71 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 71 R C 1.847 178.140 176.300 -0.011 0.000 0.984 71 R CA 0.326 56.418 56.100 -0.014 0.000 1.015 71 R CB 0.405 30.694 30.300 -0.017 0.000 0.930 71 R HN 0.082 nan 8.270 nan 0.000 0.475 72 V N 1.373 121.283 119.914 -0.008 0.000 2.346 72 V HA -0.208 3.911 4.120 -0.000 0.000 0.244 72 V C 1.992 178.083 176.094 -0.005 0.000 1.037 72 V CA 1.599 63.896 62.300 -0.005 0.000 1.029 72 V CB -0.237 31.584 31.823 -0.003 0.000 0.663 72 V HN 0.265 nan 8.190 nan 0.000 0.454 73 K N 0.561 120.957 120.400 -0.006 0.000 2.020 73 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 73 K C 2.027 178.624 176.600 -0.006 0.000 1.050 73 K CA 1.644 57.928 56.287 -0.005 0.000 0.929 73 K CB -0.345 32.152 32.500 -0.005 0.000 0.714 73 K HN 0.350 nan 8.250 nan 0.000 0.443 74 K N 0.866 121.261 120.400 -0.009 0.000 2.519 74 K HA -0.068 4.252 4.320 -0.000 0.000 0.196 74 K C 1.869 178.462 176.600 -0.012 0.000 1.041 74 K CA 0.591 56.871 56.287 -0.010 0.000 0.954 74 K CB -0.054 32.438 32.500 -0.013 0.000 0.774 74 K HN 0.167 nan 8.250 nan 0.000 0.480 75 L N 0.075 121.292 121.223 -0.011 0.000 2.202 75 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 75 L C 1.989 178.857 176.870 -0.003 0.000 1.083 75 L CA 0.525 55.358 54.840 -0.011 0.000 0.790 75 L CB -0.116 41.937 42.059 -0.011 0.000 0.942 75 L HN 0.122 nan 8.230 nan 0.000 0.452 76 L N -0.492 120.731 121.223 -0.001 0.000 2.046 76 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 76 L C 1.973 178.844 176.870 0.002 0.000 1.077 76 L CA 1.629 56.471 54.840 0.002 0.000 0.747 76 L CB -0.727 41.333 42.059 0.002 0.000 0.896 76 L HN 0.332 nan 8.230 nan 0.000 0.432 77 N N -0.128 118.572 118.700 -0.001 0.000 2.289 77 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 77 N C 1.515 177.024 175.510 -0.001 0.000 1.016 77 N CA 0.857 53.907 53.050 -0.001 0.000 0.872 77 N CB -0.054 38.430 38.487 -0.004 0.000 0.973 77 N HN 0.316 nan 8.380 nan 0.000 0.433 78 A N 0.622 123.441 122.820 -0.001 0.000 2.308 78 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 78 A C -0.017 177.575 177.584 0.013 0.000 1.216 78 A CA -0.051 51.987 52.037 0.002 0.000 0.864 78 A CB 0.025 19.023 19.000 -0.003 0.000 0.902 78 A HN 0.275 nan 8.150 nan 0.000 0.499 79 E N -1.247 118.960 120.200 0.013 0.000 2.271 79 E HA -0.195 4.155 4.350 -0.000 0.000 0.223 79 E C 0.070 176.689 176.600 0.033 0.000 1.223 79 E CA 0.586 56.998 56.400 0.021 0.000 0.704 79 E CB -1.907 27.805 29.700 0.021 0.000 1.194 79 E HN 0.666 nan 8.360 nan 0.000 0.375 80 L N -0.815 120.423 121.223 0.024 0.000 2.817 80 L HA 0.233 4.573 4.340 -0.000 0.000 0.248 80 L C 0.179 177.063 176.870 0.024 0.000 1.133 80 L CA -0.029 54.829 54.840 0.029 0.000 0.935 80 L CB 1.067 43.129 42.059 0.005 0.000 1.266 80 L HN -0.018 nan 8.230 nan 0.000 0.535 81 V N 0.897 120.822 119.914 0.018 0.000 2.483 81 V HA 0.328 4.447 4.120 -0.000 0.000 0.297 81 V C -0.428 175.675 176.094 0.015 0.000 1.027 81 V CA -0.754 61.556 62.300 0.016 0.000 0.855 81 V CB 2.090 33.919 31.823 0.010 0.000 0.995 81 V HN 0.070 nan 8.190 nan 0.000 0.424 82 K N 4.958 125.368 120.400 0.017 0.000 2.206 82 K HA 0.670 4.990 4.320 -0.000 0.000 0.264 82 K C -0.670 175.937 176.600 0.012 0.000 0.967 82 K CA -0.619 55.677 56.287 0.015 0.000 0.844 82 K CB 2.234 34.744 32.500 0.017 0.000 1.099 82 K HN 0.454 nan 8.250 nan 0.000 0.441 96 I N -0.324 120.250 120.570 0.006 0.000 3.206 96 I HA 0.692 4.862 4.170 -0.000 0.000 0.313 96 I C -0.898 175.224 176.117 0.008 0.000 1.103 96 I CA -1.421 59.883 61.300 0.007 0.000 0.985 96 I CB 1.768 39.773 38.000 0.008 0.000 1.240 96 I HN 0.514 nan 8.210 nan 0.000 0.464 97 I N 1.901 122.476 120.570 0.009 0.000 2.534 97 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 97 I C -0.778 175.347 176.117 0.013 0.000 1.094 97 I CA -0.084 61.222 61.300 0.010 0.000 1.055 97 I CB 1.658 39.664 38.000 0.010 0.000 1.225 97 I HN 0.533 nan 8.210 nan 0.000 0.435 98 K N 5.361 125.770 120.400 0.014 0.000 2.395 98 K HA 0.788 5.108 4.320 -0.000 0.000 0.245 98 K C -1.200 175.412 176.600 0.020 0.000 1.017 98 K CA -0.933 55.364 56.287 0.016 0.000 0.852 98 K CB 1.888 34.397 32.500 0.015 0.000 1.311 98 K HN 0.241 nan 8.250 nan 0.000 0.452 99 L N 1.024 122.262 121.223 0.024 0.000 2.418 99 L HA 0.309 4.648 4.340 -0.000 0.000 0.265 99 L C 0.552 177.442 176.870 0.033 0.000 1.143 99 L CA -0.326 54.532 54.840 0.031 0.000 0.809 99 L CB 1.088 43.169 42.059 0.036 0.000 1.124 99 L HN 0.734 nan 8.230 nan 0.000 0.456 100 S N -0.010 115.714 115.700 0.040 0.000 2.713 100 S HA 0.264 4.734 4.470 -0.000 0.000 0.277 100 S C 0.740 175.371 174.600 0.052 0.000 1.168 100 S CA -0.638 57.587 58.200 0.041 0.000 0.994 100 S CB 0.792 64.017 63.200 0.041 0.000 1.054 100 S HN 0.677 nan 8.310 nan 0.000 0.555 101 N N 0.496 119.226 118.700 0.050 0.000 2.094 101 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 101 N C 1.848 177.411 175.510 0.089 0.000 1.023 101 N CA 1.318 54.402 53.050 0.057 0.000 0.857 101 N CB -0.199 38.317 38.487 0.048 0.000 1.013 101 N HN 0.608 nan 8.380 nan 0.000 0.426 102 K N 0.166 120.628 120.400 0.104 0.000 2.057 102 K HA -0.080 4.239 4.320 -0.000 0.000 0.206 102 K C 2.045 178.761 176.600 0.194 0.000 1.050 102 K CA 1.249 57.639 56.287 0.171 0.000 0.935 102 K CB -0.121 32.462 32.500 0.137 0.000 0.715 102 K HN 0.178 nan 8.250 nan 0.000 0.439 103 G N 0.774 109.646 108.800 0.120 0.000 2.402 103 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.216 103 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.216 103 G C 1.317 176.275 174.900 0.096 0.000 1.162 103 G CA 0.610 45.771 45.100 0.103 0.000 0.777 103 G HN 0.221 nan 8.290 nan 0.000 0.539 104 K N 0.013 120.453 120.400 0.068 0.000 2.155 104 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 104 K C 2.391 179.003 176.600 0.020 0.000 1.052 104 K CA 0.842 57.150 56.287 0.035 0.000 0.948 104 K CB -0.045 32.472 32.500 0.029 0.000 0.728 104 K HN 0.193 nan 8.250 nan 0.000 0.448 105 K N 0.048 120.487 120.400 0.065 0.000 2.026 105 K HA -0.208 4.111 4.320 -0.000 0.000 0.208 105 K C 2.136 178.723 176.600 -0.022 0.000 1.048 105 K CA 1.442 57.773 56.287 0.073 0.000 0.929 105 K CB -0.188 32.421 32.500 0.181 0.000 0.713 105 K HN 0.104 nan 8.250 nan 0.000 0.439 106 Y N 1.446 121.621 120.300 -0.208 0.000 2.097 106 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 106 Y C 1.813 177.517 175.900 -0.328 0.000 1.152 106 Y CA 1.489 59.224 58.100 -0.608 0.000 1.136 106 Y CB -0.251 37.747 38.460 -0.769 0.000 0.975 106 Y HN 0.017 nan 8.280 nan 0.000 0.498 107 I N 0.889 121.222 120.570 -0.394 0.000 2.335 107 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 107 I C 2.259 178.192 176.117 -0.307 0.000 1.129 107 I CA 1.540 62.627 61.300 -0.356 0.000 1.402 107 I CB -1.082 36.858 38.000 -0.100 0.000 1.069 107 I HN 0.362 nan 8.210 nan 0.000 0.424 108 K N 0.467 120.737 120.400 -0.217 0.000 2.025 108 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 108 K C 1.913 178.394 176.600 -0.199 0.000 1.049 108 K CA 1.073 57.268 56.287 -0.153 0.000 0.933 108 K CB -0.020 32.431 32.500 -0.081 0.000 0.714 108 K HN 0.381 nan 8.250 nan 0.000 0.438 109 E N 0.484 120.534 120.200 -0.251 0.000 2.110 109 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 109 E C 2.138 178.542 176.600 -0.327 0.000 0.988 109 E CA 0.801 57.054 56.400 -0.244 0.000 0.804 109 E CB -0.154 29.425 29.700 -0.203 0.000 0.745 109 E HN 0.257 nan 8.360 nan 0.000 0.458 110 R N 1.132 121.330 120.500 -0.504 0.000 2.081 110 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 110 R C 2.173 178.303 176.300 -0.283 0.000 1.131 110 R CA 1.176 56.996 56.100 -0.467 0.000 0.960 110 R CB 0.128 30.029 30.300 -0.667 0.000 0.856 110 R HN -0.102 nan 8.270 nan 0.000 0.436 111 K N 0.399 120.654 120.400 -0.241 0.000 2.057 111 K HA -0.064 4.255 4.320 -0.000 0.000 0.207 111 K C 1.963 178.473 176.600 -0.150 0.000 1.049 111 K CA 1.360 57.553 56.287 -0.156 0.000 0.931 111 K CB -0.498 31.933 32.500 -0.116 0.000 0.714 111 K HN 0.277 nan 8.250 nan 0.000 0.440 112 A N 1.642 124.346 122.820 -0.193 0.000 1.841 112 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 112 A C 2.337 179.654 177.584 -0.445 0.000 1.199 112 A CA 1.800 53.671 52.037 -0.276 0.000 0.621 112 A CB -0.828 17.996 19.000 -0.294 0.000 0.835 112 A HN 0.232 nan 8.150 nan 0.000 0.445 113 I N -0.623 119.720 120.570 -0.377 0.000 2.118 113 I HA -0.358 3.812 4.170 -0.000 0.000 0.241 113 I C 2.757 178.783 176.117 -0.151 0.000 1.070 113 I CA 1.713 62.840 61.300 -0.289 0.000 1.327 113 I CB -0.447 37.441 38.000 -0.186 0.000 1.034 113 I HN 0.307 nan 8.210 nan 0.000 0.405 114 M N 0.060 119.586 119.600 -0.122 0.000 2.080 114 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 114 M C 2.565 178.857 176.300 -0.013 0.000 1.068 114 M CA 1.793 57.054 55.300 -0.064 0.000 1.109 114 M CB -1.396 31.159 32.600 -0.075 0.000 1.342 114 M HN 0.180 nan 8.290 nan 0.000 0.405 115 S N -0.821 114.876 115.700 -0.004 0.000 2.368 115 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 115 S C 1.743 176.431 174.600 0.147 0.000 1.029 115 S CA 0.857 59.094 58.200 0.063 0.000 0.988 115 S CB -0.581 62.660 63.200 0.069 0.000 0.838 115 S HN 0.544 nan 8.310 nan 0.000 0.462 116 H N 0.761 119.824 119.070 -0.012 0.000 2.319 116 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 116 H C 1.979 177.307 175.328 0.001 0.000 1.097 116 H CA 1.463 57.508 56.048 -0.005 0.000 1.285 116 H CB -0.095 29.661 29.762 -0.009 0.000 1.368 116 H HN 0.297 nan 8.280 nan 0.000 0.495 117 I N 0.561 121.215 120.570 0.140 0.000 2.353 117 I HA -0.139 4.030 4.170 -0.000 0.000 0.248 117 I C 2.794 178.950 176.117 0.065 0.000 1.119 117 I CA 0.866 62.212 61.300 0.076 0.000 1.417 117 I CB -1.208 36.817 38.000 0.042 0.000 1.078 117 I HN 0.207 nan 8.210 nan 0.000 0.421 118 A N 0.585 123.443 122.820 0.063 0.000 2.015 118 A HA -0.187 4.132 4.320 -0.000 0.000 0.219 118 A C 2.610 180.242 177.584 0.080 0.000 1.163 118 A CA 2.005 54.082 52.037 0.067 0.000 0.646 118 A CB -0.568 18.464 19.000 0.054 0.000 0.806 118 A HN 0.466 nan 8.150 nan 0.000 0.448 119 S N -0.053 115.690 115.700 0.072 0.000 2.357 119 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 119 S C 1.603 176.234 174.600 0.052 0.000 1.031 119 S CA 1.449 59.685 58.200 0.059 0.000 0.982 119 S CB -0.454 62.768 63.200 0.037 0.000 0.853 119 S HN 0.520 nan 8.310 nan 0.000 0.458 120 D N 1.284 121.710 120.400 0.043 0.000 2.123 120 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 120 D C 1.794 178.118 176.300 0.040 0.000 0.992 120 D CA 1.221 55.238 54.000 0.028 0.000 0.833 120 D CB -0.394 40.422 40.800 0.025 0.000 0.954 120 D HN 0.447 nan 8.370 nan 0.000 0.455 121 M N -0.500 119.143 119.600 0.071 0.000 2.686 121 M HA -0.035 4.445 4.480 -0.000 0.000 0.246 121 M C 1.020 177.431 176.300 0.186 0.000 1.096 121 M CA 0.794 56.158 55.300 0.108 0.000 1.076 121 M CB 0.392 33.066 32.600 0.123 0.000 1.504 121 M HN -0.140 nan 8.290 nan 0.000 0.524 122 T N -2.008 112.645 114.554 0.164 0.000 3.046 122 T HA 0.044 4.394 4.350 -0.000 0.000 0.270 122 T C 1.561 176.375 174.700 0.191 0.000 0.920 122 T CA 0.615 62.892 62.100 0.295 0.000 0.874 122 T CB 0.238 69.262 68.868 0.259 0.000 1.214 122 T HN 0.445 nan 8.240 nan 0.000 0.536 123 S N 2.296 118.037 115.700 0.067 0.000 2.440 123 S HA -0.168 4.301 4.470 -0.000 0.000 0.238 123 S C 1.579 176.165 174.600 -0.024 0.000 1.010 123 S CA 1.500 59.715 58.200 0.026 0.000 0.972 123 S CB -0.375 62.825 63.200 0.000 0.000 0.774 123 S HN 0.721 nan 8.310 nan 0.000 0.501 124 D N -0.126 120.193 120.400 -0.134 0.000 2.349 124 D HA 0.063 4.703 4.640 -0.000 0.000 0.215 124 D C 0.178 176.337 176.300 -0.236 0.000 1.016 124 D CA -0.261 53.614 54.000 -0.208 0.000 0.870 124 D CB -0.410 40.216 40.800 -0.290 0.000 0.917 124 D HN 0.433 nan 8.370 nan 0.000 0.524 125 F N 1.319 121.277 119.950 0.013 0.000 2.406 125 F HA 0.212 4.739 4.527 -0.000 0.000 0.327 125 F C 1.058 176.863 175.800 0.009 0.000 1.153 125 F CA -0.780 57.228 58.000 0.012 0.000 1.218 125 F CB 0.663 39.674 39.000 0.018 0.000 1.215 125 F HN -0.266 nan 8.300 nan 0.000 0.570 126 D N -0.056 120.482 120.400 0.231 0.000 2.264 126 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 126 D C 0.956 177.320 176.300 0.107 0.000 1.070 126 D CA 0.079 54.152 54.000 0.122 0.000 0.912 126 D CB 1.406 42.257 40.800 0.083 0.000 1.193 126 D HN 0.449 nan 8.370 nan 0.000 0.427 127 S N 3.461 119.204 115.700 0.071 0.000 2.392 127 S HA -0.344 4.126 4.470 -0.000 0.000 0.232 127 S C 1.640 176.260 174.600 0.034 0.000 1.041 127 S CA 1.623 59.853 58.200 0.050 0.000 1.026 127 S CB -0.547 62.674 63.200 0.034 0.000 0.845 127 S HN 0.707 nan 8.310 nan 0.000 0.465 128 K N 1.599 122.018 120.400 0.031 0.000 2.057 128 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 128 K C 2.011 178.617 176.600 0.010 0.000 1.049 128 K CA 1.525 57.822 56.287 0.017 0.000 0.931 128 K CB -0.449 32.061 32.500 0.016 0.000 0.714 128 K HN 0.486 nan 8.250 nan 0.000 0.440 129 E N 0.872 121.087 120.200 0.025 0.000 2.051 129 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 129 E C 2.135 178.699 176.600 -0.059 0.000 0.991 129 E CA 1.103 57.501 56.400 -0.004 0.000 0.799 129 E CB -0.048 29.680 29.700 0.047 0.000 0.748 129 E HN 0.282 nan 8.360 nan 0.000 0.449 130 I N 1.345 121.892 120.570 -0.038 0.000 2.252 130 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 130 I C 2.084 178.175 176.117 -0.042 0.000 1.102 130 I CA 1.366 62.629 61.300 -0.063 0.000 1.385 130 I CB -0.932 37.064 38.000 -0.006 0.000 1.064 130 I HN 0.149 nan 8.210 nan 0.000 0.414 131 E N 0.752 120.940 120.200 -0.019 0.000 2.110 131 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 131 E C 2.066 178.650 176.600 -0.027 0.000 0.988 131 E CA 1.188 57.578 56.400 -0.017 0.000 0.804 131 E CB -0.056 29.640 29.700 -0.007 0.000 0.745 131 E HN 0.187 nan 8.360 nan 0.000 0.458 132 K N 0.961 121.341 120.400 -0.034 0.000 2.097 132 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 132 K C 1.830 178.399 176.600 -0.051 0.000 1.050 132 K CA 0.841 57.105 56.287 -0.039 0.000 0.938 132 K CB -0.294 32.183 32.500 -0.038 0.000 0.718 132 K HN -0.036 nan 8.250 nan 0.000 0.442 133 V N 0.825 120.697 119.914 -0.070 0.000 2.358 133 V HA -0.186 3.933 4.120 -0.000 0.000 0.246 133 V C 2.486 178.545 176.094 -0.059 0.000 1.047 133 V CA 2.071 64.320 62.300 -0.085 0.000 1.035 133 V CB -0.539 31.207 31.823 -0.128 0.000 0.658 133 V HN 0.339 nan 8.190 nan 0.000 0.452 134 R N 0.409 120.883 120.500 -0.044 0.000 2.081 134 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 134 R C 2.237 178.525 176.300 -0.020 0.000 1.131 134 R CA 1.775 57.861 56.100 -0.023 0.000 0.960 134 R CB -0.490 29.801 30.300 -0.015 0.000 0.856 134 R HN 0.604 nan 8.270 nan 0.000 0.436 135 Q N -0.711 119.073 119.800 -0.026 0.000 2.084 135 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 135 Q C 2.052 178.038 176.000 -0.024 0.000 0.978 135 Q CA 1.762 57.549 55.803 -0.026 0.000 0.844 135 Q CB 0.038 28.758 28.738 -0.031 0.000 0.898 135 Q HN 0.210 nan 8.270 nan 0.000 0.426 136 V N 1.047 120.944 119.914 -0.028 0.000 2.358 136 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 136 V C 2.150 178.237 176.094 -0.012 0.000 1.047 136 V CA 1.386 63.672 62.300 -0.024 0.000 1.035 136 V CB -0.474 31.327 31.823 -0.036 0.000 0.658 136 V HN 0.348 nan 8.190 nan 0.000 0.452 137 L N -0.411 120.804 121.223 -0.015 0.000 2.056 137 L HA -0.163 4.176 4.340 -0.000 0.000 0.207 137 L C 2.601 179.484 176.870 0.022 0.000 1.078 137 L CA 1.672 56.512 54.840 -0.001 0.000 0.749 137 L CB -0.701 41.355 42.059 -0.005 0.000 0.901 137 L HN 0.378 nan 8.230 nan 0.000 0.433 138 E N 0.334 120.546 120.200 0.020 0.000 2.058 138 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 138 E C 2.239 178.880 176.600 0.067 0.000 0.997 138 E CA 1.423 57.845 56.400 0.037 0.000 0.801 138 E CB -0.128 29.580 29.700 0.014 0.000 0.746 138 E HN 0.445 nan 8.360 nan 0.000 0.450 139 I N 0.916 121.510 120.570 0.040 0.000 2.493 139 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 139 I C 1.995 178.188 176.117 0.128 0.000 1.160 139 I CA 0.837 62.179 61.300 0.070 0.000 1.445 139 I CB 0.119 38.127 38.000 0.013 0.000 1.086 139 I HN 0.124 nan 8.210 nan 0.000 0.433 140 I N 0.378 120.994 120.570 0.077 0.000 2.353 140 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 140 I C 2.067 178.230 176.117 0.075 0.000 1.119 140 I CA 1.292 62.630 61.300 0.063 0.000 1.417 140 I CB -0.467 37.549 38.000 0.028 0.000 1.078 140 I HN 0.240 nan 8.210 nan 0.000 0.421 141 D N 0.368 120.818 120.400 0.083 0.000 2.144 141 D HA -0.252 4.388 4.640 -0.000 0.000 0.200 141 D C 2.070 178.437 176.300 0.112 0.000 0.978 141 D CA 1.233 55.281 54.000 0.080 0.000 0.833 141 D CB -0.105 40.739 40.800 0.073 0.000 0.961 141 D HN 0.347 nan 8.370 nan 0.000 0.470 142 Y N 1.191 121.505 120.300 0.023 0.000 2.145 142 Y HA -0.088 4.462 4.550 -0.000 0.000 0.286 142 Y C 2.168 178.097 175.900 0.048 0.000 1.145 142 Y CA 1.775 59.893 58.100 0.029 0.000 1.148 142 Y CB -0.070 38.403 38.460 0.022 0.000 0.981 142 Y HN -0.137 nan 8.280 nan 0.000 0.507 143 R N -0.155 120.428 120.500 0.139 0.000 2.148 143 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 143 R C 2.257 178.609 176.300 0.087 0.000 1.088 143 R CA 1.465 57.617 56.100 0.087 0.000 0.985 143 R CB -0.282 30.123 30.300 0.174 0.000 0.880 143 R HN 0.418 nan 8.270 nan 0.000 0.451 144 I N 0.787 121.384 120.570 0.044 0.000 2.202 144 I HA -0.292 3.877 4.170 -0.000 0.000 0.242 144 I C 2.286 178.430 176.117 0.044 0.000 1.091 144 I CA 1.463 62.774 61.300 0.018 0.000 1.368 144 I CB -0.119 37.877 38.000 -0.007 0.000 1.058 144 I HN 0.191 nan 8.210 nan 0.000 0.410 145 Q N -0.067 119.725 119.800 -0.013 0.000 2.050 145 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 145 Q C 2.090 178.046 176.000 -0.073 0.000 0.980 145 Q CA 1.911 57.687 55.803 -0.044 0.000 0.840 145 Q CB -0.226 28.464 28.738 -0.079 0.000 0.898 145 Q HN 0.360 nan 8.270 nan 0.000 0.424 146 S N -1.047 114.546 115.700 -0.179 0.000 2.795 146 S HA -0.116 4.354 4.470 -0.000 0.000 0.236 146 S C 0.636 175.199 174.600 -0.061 0.000 0.973 146 S CA 0.465 58.547 58.200 -0.196 0.000 0.982 146 S CB -0.056 62.932 63.200 -0.353 0.000 0.786 146 S HN 0.437 nan 8.310 nan 0.000 0.538 147 Y N -0.227 120.014 120.300 -0.098 0.000 2.820 147 Y HA 0.294 4.844 4.550 -0.000 0.000 0.261 147 Y C 2.025 177.898 175.900 -0.044 0.000 1.123 147 Y CA 0.590 58.655 58.100 -0.058 0.000 1.217 147 Y CB 0.049 38.483 38.460 -0.043 0.000 1.432 147 Y HN 0.271 nan 8.280 nan 0.000 0.461 148 T N 0.178 114.848 114.554 0.192 0.000 3.565 148 T HA 0.081 4.431 4.350 -0.000 0.000 0.248 148 T C 1.007 175.734 174.700 0.045 0.000 1.033 148 T CA 0.977 63.139 62.100 0.104 0.000 0.952 148 T CB -0.639 68.262 68.868 0.056 0.000 1.072 148 T HN 0.456 nan 8.240 nan 0.000 0.609 149 S N -0.963 114.752 115.700 0.024 0.000 2.653 149 S HA 0.366 4.835 4.470 -0.000 0.000 0.259 149 S C 0.214 174.803 174.600 -0.019 0.000 1.076 149 S CA -0.570 57.625 58.200 -0.007 0.000 1.051 149 S CB 0.211 63.394 63.200 -0.028 0.000 0.994 149 S HN 0.302 nan 8.310 nan 0.000 0.552 150 K N 2.993 123.374 120.400 -0.032 0.000 2.268 150 K HA 0.576 4.895 4.320 -0.000 0.000 0.276 150 K C -0.422 176.164 176.600 -0.024 0.000 1.080 150 K CA -0.505 55.749 56.287 -0.055 0.000 0.910 150 K CB 0.869 33.293 32.500 -0.126 0.000 1.163 150 K HN 0.238 nan 8.250 nan 0.000 0.465 151 L N 0.000 121.215 121.223 -0.013 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.841 54.840 0.002 0.000 0.813 151 L CB 0.000 42.062 42.059 0.005 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502