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 1tiq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVKXKKCSRE DLQTLQQLSI ETFNDTFKEQ NSPENXKAYL ESAFNTEQLE DATA SEQUENCE KELSNXSSQF FFIYFDHEIA GYVKVNIDDA QSEEXGAESL EIERIYIKNS DATA SEQUENCE FQKHGLGKHL LNKAIEIALE RNKKNIWLGV WEKNENAIAF YKKXGFVQTG DATA SEQUENCE AHSFYXGDEE QTDLIXAKTL ILE 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 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 3 V N 3.498 123.451 119.914 0.065 0.000 2.439 3 V HA 0.689 4.809 4.120 -0.001 0.000 0.282 3 V C 0.154 176.230 176.094 -0.029 0.000 1.039 3 V CA -0.167 62.156 62.300 0.038 0.000 0.913 3 V CB 0.899 32.673 31.823 -0.082 0.000 0.983 3 V HN 0.924 nan 8.190 nan 0.000 0.460 7 K N 3.280 123.608 120.400 -0.121 0.000 2.368 7 K HA 0.187 4.506 4.320 -0.001 0.000 0.282 7 K C -0.689 175.657 176.600 -0.423 0.000 1.035 7 K CA -0.435 55.408 56.287 -0.741 0.000 0.973 7 K CB 0.419 32.523 32.500 -0.660 0.000 0.957 7 K HN 0.561 nan 8.250 nan 0.000 0.474 8 C N 3.251 122.243 119.300 -0.513 0.000 2.637 8 C HA 0.243 4.703 4.460 -0.001 0.000 0.418 8 C C 0.432 175.255 174.990 -0.278 0.000 1.319 8 C CA -0.455 58.288 59.018 -0.458 0.000 1.949 8 C CB 0.312 27.665 27.740 -0.647 0.000 2.639 8 C HN 0.799 nan 8.230 nan 0.000 0.594 9 S N 0.719 116.298 115.700 -0.202 0.000 2.798 9 S HA 0.424 4.893 4.470 -0.001 0.000 0.312 9 S C 1.098 175.624 174.600 -0.122 0.000 1.122 9 S CA -0.797 57.325 58.200 -0.130 0.000 0.949 9 S CB 0.939 64.091 63.200 -0.080 0.000 1.235 9 S HN 0.805 nan 8.310 nan 0.000 0.552 10 R N 1.268 121.717 120.500 -0.085 0.000 2.105 10 R HA -0.112 4.228 4.340 -0.001 0.000 0.239 10 R C 1.678 177.939 176.300 -0.065 0.000 1.135 10 R CA 1.715 57.769 56.100 -0.076 0.000 0.967 10 R CB -0.193 30.076 30.300 -0.052 0.000 0.861 10 R HN 0.707 nan 8.270 nan 0.000 0.442 11 E N -0.119 120.053 120.200 -0.046 0.000 2.418 11 E HA -0.156 4.193 4.350 -0.001 0.000 0.197 11 E C 0.299 176.893 176.600 -0.010 0.000 1.026 11 E CA 0.758 57.144 56.400 -0.025 0.000 0.862 11 E CB -0.008 29.686 29.700 -0.010 0.000 0.799 11 E HN 0.422 nan 8.360 nan 0.000 0.518 12 D N 0.818 121.203 120.400 -0.025 0.000 2.340 12 D HA 0.012 4.652 4.640 -0.001 0.000 0.220 12 D C 1.786 178.076 176.300 -0.017 0.000 1.039 12 D CA -0.095 53.924 54.000 0.033 0.000 0.866 12 D CB 0.183 40.978 40.800 -0.008 0.000 0.913 12 D HN 0.117 nan 8.370 nan 0.000 0.523 13 L N 1.217 122.392 121.223 -0.080 0.000 1.997 13 L HA -0.289 4.051 4.340 -0.001 0.000 0.216 13 L C 1.966 178.785 176.870 -0.085 0.000 1.074 13 L CA 2.029 56.800 54.840 -0.114 0.000 0.763 13 L CB -0.420 41.580 42.059 -0.098 0.000 0.890 13 L HN -0.160 nan 8.230 nan 0.000 0.434 14 Q N -0.921 118.848 119.800 -0.051 0.000 2.084 14 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 14 Q C 2.172 178.140 176.000 -0.055 0.000 0.978 14 Q CA 2.403 58.176 55.803 -0.049 0.000 0.844 14 Q CB -0.920 27.798 28.738 -0.034 0.000 0.898 14 Q HN 0.550 nan 8.270 nan 0.000 0.426 15 T N 0.972 115.513 114.554 -0.022 0.000 2.777 15 T HA -0.116 4.234 4.350 -0.001 0.000 0.266 15 T C 1.684 176.341 174.700 -0.071 0.000 1.040 15 T CA 1.079 63.146 62.100 -0.055 0.000 1.141 15 T CB -0.371 68.480 68.868 -0.028 0.000 0.868 15 T HN 0.160 nan 8.240 nan 0.000 0.444 16 L N 1.321 122.590 121.223 0.077 0.000 2.042 16 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 16 L C 2.591 179.301 176.870 -0.268 0.000 1.076 16 L CA 1.893 56.716 54.840 -0.028 0.000 0.749 16 L CB -0.770 41.160 42.059 -0.214 0.000 0.893 16 L HN 0.267 nan 8.230 nan 0.000 0.432 17 Q N -1.128 118.547 119.800 -0.209 0.000 2.050 17 Q HA -0.311 4.029 4.340 -0.001 0.000 0.202 17 Q C 2.295 178.153 176.000 -0.237 0.000 0.980 17 Q CA 2.090 57.766 55.803 -0.212 0.000 0.840 17 Q CB -0.186 28.484 28.738 -0.112 0.000 0.898 17 Q HN 0.628 nan 8.270 nan 0.000 0.424 18 Q N 0.268 119.961 119.800 -0.177 0.000 2.079 18 Q HA -0.144 4.195 4.340 -0.001 0.000 0.200 18 Q C 1.917 177.801 176.000 -0.193 0.000 0.974 18 Q CA 1.359 57.071 55.803 -0.151 0.000 0.840 18 Q CB -0.390 28.283 28.738 -0.109 0.000 0.898 18 Q HN 0.456 nan 8.270 nan 0.000 0.430 19 L N -0.187 120.891 121.223 -0.241 0.000 2.093 19 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 19 L C 2.059 178.759 176.870 -0.284 0.000 1.085 19 L CA 1.926 56.626 54.840 -0.234 0.000 0.755 19 L CB -0.763 41.125 42.059 -0.286 0.000 0.904 19 L HN 0.144 nan 8.230 nan 0.000 0.435 20 S N -0.272 115.120 115.700 -0.513 0.000 2.356 20 S HA -0.144 4.325 4.470 -0.001 0.000 0.223 20 S C 1.958 176.078 174.600 -0.800 0.000 1.032 20 S CA 1.806 59.535 58.200 -0.785 0.000 1.005 20 S CB -0.435 62.022 63.200 -1.237 0.000 0.867 20 S HN 0.465 nan 8.310 nan 0.000 0.449 21 I N 1.559 121.768 120.570 -0.602 0.000 2.142 21 I HA -0.214 3.956 4.170 -0.001 0.000 0.240 21 I C 2.560 178.674 176.117 -0.004 0.000 1.078 21 I CA 1.347 62.528 61.300 -0.199 0.000 1.343 21 I CB -0.443 37.524 38.000 -0.055 0.000 1.046 21 I HN 0.335 nan 8.210 nan 0.000 0.405 22 E N 0.390 120.564 120.200 -0.044 0.000 2.038 22 E HA -0.239 4.111 4.350 -0.001 0.000 0.195 22 E C 2.190 178.822 176.600 0.052 0.000 1.000 22 E CA 2.213 58.625 56.400 0.020 0.000 0.803 22 E CB -0.308 29.392 29.700 -0.001 0.000 0.750 22 E HN 0.611 nan 8.360 nan 0.000 0.448 23 T N -0.681 113.875 114.554 0.004 0.000 2.821 23 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 23 T C 1.787 176.506 174.700 0.032 0.000 1.046 23 T CA 0.832 62.948 62.100 0.025 0.000 1.139 23 T CB -0.444 68.426 68.868 0.004 0.000 0.871 23 T HN 0.123 nan 8.240 nan 0.000 0.454 24 F N 2.694 122.558 119.950 -0.143 0.000 2.113 24 F HA 0.064 4.591 4.527 -0.001 0.000 0.297 24 F C 2.391 178.395 175.800 0.340 0.000 1.103 24 F CA 1.295 59.393 58.000 0.163 0.000 1.248 24 F CB -0.528 38.659 39.000 0.312 0.000 0.999 24 F HN 0.188 nan 8.300 nan 0.000 0.475 25 N N 0.140 119.109 118.700 0.447 0.000 2.069 25 N HA -0.277 4.463 4.740 -0.001 0.000 0.191 25 N C 1.356 176.984 175.510 0.196 0.000 1.031 25 N CA 1.768 55.022 53.050 0.340 0.000 0.852 25 N CB -0.470 38.170 38.487 0.255 0.000 1.018 25 N HN 0.311 nan 8.380 nan 0.000 0.423 26 D N -1.012 119.475 120.400 0.145 0.000 2.392 26 D HA -0.019 4.621 4.640 -0.001 0.000 0.228 26 D C 0.948 177.278 176.300 0.049 0.000 1.003 26 D CA 0.843 54.898 54.000 0.091 0.000 0.917 26 D CB 0.144 40.993 40.800 0.082 0.000 0.890 26 D HN 0.235 nan 8.370 nan 0.000 0.532 27 T N -1.571 113.002 114.554 0.032 0.000 3.018 27 T HA 0.128 4.477 4.350 -0.001 0.000 0.246 27 T C 0.614 175.088 174.700 -0.377 0.000 1.026 27 T CA 0.098 62.104 62.100 -0.157 0.000 1.081 27 T CB 0.135 68.930 68.868 -0.122 0.000 0.970 27 T HN 0.087 nan 8.240 nan 0.000 0.475 28 F N 0.861 120.735 119.950 -0.127 0.000 2.688 28 F HA 0.478 5.005 4.527 -0.001 0.000 0.310 28 F C 1.697 177.509 175.800 0.020 0.000 1.098 28 F CA -0.789 57.165 58.000 -0.075 0.000 1.228 28 F CB 0.269 39.079 39.000 -0.316 0.000 1.042 28 F HN -0.068 nan 8.300 nan 0.000 0.557 29 K N 1.059 121.569 120.400 0.183 0.000 2.057 29 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 29 K C 1.930 178.608 176.600 0.131 0.000 1.049 29 K CA 1.861 58.243 56.287 0.157 0.000 0.931 29 K CB 0.081 32.657 32.500 0.126 0.000 0.714 29 K HN 0.116 nan 8.250 nan 0.000 0.440 30 E N 0.283 120.553 120.200 0.117 0.000 2.152 30 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 30 E C 1.327 178.006 176.600 0.132 0.000 0.983 30 E CA 0.965 57.426 56.400 0.102 0.000 0.818 30 E CB 0.247 29.990 29.700 0.073 0.000 0.758 30 E HN 0.185 nan 8.360 nan 0.000 0.467 31 Q N 0.523 120.440 119.800 0.195 0.000 2.201 31 Q HA 0.191 4.530 4.340 -0.001 0.000 0.217 31 Q C -0.826 175.266 176.000 0.154 0.000 0.860 31 Q CA -0.028 55.909 55.803 0.223 0.000 0.984 31 Q CB 0.264 29.273 28.738 0.452 0.000 1.095 31 Q HN 0.186 nan 8.270 nan 0.000 0.477 32 N N -0.355 118.423 118.700 0.130 0.000 2.329 32 N HA 0.154 4.894 4.740 -0.001 0.000 0.282 32 N C -0.919 174.646 175.510 0.091 0.000 1.198 32 N CA -0.230 52.879 53.050 0.098 0.000 0.790 32 N CB 1.975 40.524 38.487 0.103 0.000 1.579 32 N HN 0.005 nan 8.380 nan 0.000 0.475 33 S N 0.311 116.055 115.700 0.074 0.000 2.580 33 S HA 0.296 4.765 4.470 -0.001 0.000 0.274 33 S C -1.767 172.879 174.600 0.078 0.000 1.329 33 S CA -0.667 57.574 58.200 0.068 0.000 1.036 33 S CB 1.565 64.796 63.200 0.053 0.000 0.919 33 S HN 0.300 nan 8.310 nan 0.000 0.515 34 P HA -0.085 nan 4.420 nan 0.000 0.218 34 P C 1.001 178.346 177.300 0.075 0.000 1.148 34 P CA 1.156 64.303 63.100 0.079 0.000 0.822 34 P CB 0.059 31.798 31.700 0.064 0.000 0.784 35 E N -0.680 119.556 120.200 0.060 0.000 2.072 35 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 35 E C 0.857 177.493 176.600 0.060 0.000 0.985 35 E CA 0.752 57.183 56.400 0.052 0.000 0.801 35 E CB -0.799 28.925 29.700 0.039 0.000 0.750 35 E HN 0.416 nan 8.360 nan 0.000 0.452 39 A N 0.738 123.590 122.820 0.055 0.000 1.877 39 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 39 A C 1.861 179.437 177.584 -0.014 0.000 1.186 39 A CA 1.788 53.837 52.037 0.019 0.000 0.620 39 A CB -0.829 18.188 19.000 0.028 0.000 0.822 39 A HN 0.520 nan 8.150 nan 0.000 0.443 40 Y N -0.143 120.106 120.300 -0.085 0.000 2.163 40 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 40 Y C 1.945 177.671 175.900 -0.290 0.000 1.136 40 Y CA 1.615 59.603 58.100 -0.186 0.000 1.147 40 Y CB -0.255 38.097 38.460 -0.178 0.000 0.987 40 Y HN 0.189 nan 8.280 nan 0.000 0.509 41 L N 0.983 122.135 121.223 -0.118 0.000 2.043 41 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 41 L C 2.233 178.986 176.870 -0.195 0.000 1.075 41 L CA 1.925 56.697 54.840 -0.113 0.000 0.752 41 L CB -1.024 41.129 42.059 0.156 0.000 0.891 41 L HN 0.355 nan 8.230 nan 0.000 0.432 42 E N -1.404 118.707 120.200 -0.149 0.000 2.152 42 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 42 E C 2.124 178.597 176.600 -0.211 0.000 0.983 42 E CA 1.194 57.517 56.400 -0.127 0.000 0.818 42 E CB -0.019 29.639 29.700 -0.071 0.000 0.758 42 E HN 0.589 nan 8.360 nan 0.000 0.467 43 S N -0.083 115.420 115.700 -0.329 0.000 2.478 43 S HA 0.181 4.651 4.470 -0.001 0.000 0.222 43 S C 1.937 176.233 174.600 -0.508 0.000 1.008 43 S CA 0.368 58.361 58.200 -0.345 0.000 0.928 43 S CB 0.559 63.582 63.200 -0.295 0.000 0.781 43 S HN 0.213 nan 8.310 nan 0.000 0.518 44 A N 0.521 122.813 122.820 -0.881 0.000 2.014 44 A HA 0.512 4.831 4.320 -0.001 0.000 0.210 44 A C 0.996 178.089 177.584 -0.818 0.000 1.188 44 A CA 0.220 51.585 52.037 -1.120 0.000 0.731 44 A CB -0.262 17.455 19.000 -2.138 0.000 0.858 44 A HN 0.512 nan 8.150 nan 0.000 0.464 45 F N 0.820 120.587 119.950 -0.304 0.000 2.698 45 F HA 0.209 4.735 4.527 -0.001 0.000 0.304 45 F C 0.457 176.165 175.800 -0.153 0.000 1.108 45 F CA -1.605 56.276 58.000 -0.198 0.000 1.263 45 F CB -0.835 38.057 39.000 -0.180 0.000 1.013 45 F HN 0.278 nan 8.300 nan 0.000 0.532 46 N N -1.312 117.369 118.700 -0.033 0.000 2.415 46 N HA 0.018 4.758 4.740 -0.001 0.000 0.248 46 N C 1.093 176.585 175.510 -0.029 0.000 1.271 46 N CA 0.322 53.351 53.050 -0.035 0.000 0.913 46 N CB 0.331 38.778 38.487 -0.067 0.000 1.129 46 N HN -0.032 nan 8.380 nan 0.000 0.444 47 T N -0.352 114.183 114.554 -0.032 0.000 2.653 47 T HA -0.257 4.093 4.350 -0.001 0.000 0.268 47 T C 1.324 175.998 174.700 -0.043 0.000 1.035 47 T CA 2.026 64.102 62.100 -0.039 0.000 1.154 47 T CB -0.446 68.400 68.868 -0.036 0.000 0.862 47 T HN 0.725 nan 8.240 nan 0.000 0.441 48 E N 0.647 120.823 120.200 -0.040 0.000 2.072 48 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 48 E C 2.286 178.864 176.600 -0.036 0.000 0.985 48 E CA 1.133 57.511 56.400 -0.037 0.000 0.801 48 E CB -0.280 29.399 29.700 -0.036 0.000 0.750 48 E HN 0.365 nan 8.360 nan 0.000 0.452 49 Q N 0.250 120.023 119.800 -0.044 0.000 2.020 49 Q HA -0.067 4.273 4.340 -0.001 0.000 0.202 49 Q C 2.126 178.117 176.000 -0.015 0.000 0.982 49 Q CA 1.744 57.522 55.803 -0.040 0.000 0.838 49 Q CB -0.445 28.245 28.738 -0.081 0.000 0.899 49 Q HN 0.423 nan 8.270 nan 0.000 0.423 50 L N 0.240 121.450 121.223 -0.022 0.000 2.131 50 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 50 L C 2.509 179.328 176.870 -0.085 0.000 1.092 50 L CA 1.526 56.336 54.840 -0.050 0.000 0.759 50 L CB -0.470 41.532 42.059 -0.096 0.000 0.903 50 L HN 0.421 nan 8.230 nan 0.000 0.435 51 E N 0.620 120.781 120.200 -0.066 0.000 2.077 51 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 51 E C 2.232 178.815 176.600 -0.029 0.000 0.989 51 E CA 1.248 57.611 56.400 -0.061 0.000 0.800 51 E CB 0.126 29.798 29.700 -0.047 0.000 0.746 51 E HN 0.305 nan 8.360 nan 0.000 0.452 52 K N 0.569 120.964 120.400 -0.009 0.000 2.026 52 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 52 K C 1.923 178.553 176.600 0.049 0.000 1.048 52 K CA 1.716 58.011 56.287 0.013 0.000 0.929 52 K CB 0.003 32.509 32.500 0.011 0.000 0.713 52 K HN 0.128 nan 8.250 nan 0.000 0.439 53 E N 0.692 120.943 120.200 0.085 0.000 2.077 53 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 53 E C 2.144 178.898 176.600 0.258 0.000 0.989 53 E CA 1.149 57.668 56.400 0.199 0.000 0.800 53 E CB -0.101 29.794 29.700 0.325 0.000 0.746 53 E HN 0.320 nan 8.360 nan 0.000 0.452 54 L N 0.625 121.915 121.223 0.111 0.000 2.131 54 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 54 L C 2.190 179.093 176.870 0.055 0.000 1.092 54 L CA 0.734 55.605 54.840 0.051 0.000 0.759 54 L CB -0.021 41.951 42.059 -0.145 0.000 0.903 54 L HN 0.017 nan 8.230 nan 0.000 0.435 55 S N -0.889 114.833 115.700 0.036 0.000 2.558 55 S HA 0.008 4.477 4.470 -0.001 0.000 0.217 55 S C 0.881 175.504 174.600 0.039 0.000 0.975 55 S CA -0.172 58.042 58.200 0.024 0.000 0.912 55 S CB -0.326 62.879 63.200 0.008 0.000 0.776 55 S HN 0.368 nan 8.310 nan 0.000 0.526 59 S N 1.473 117.190 115.700 0.028 0.000 2.568 59 S HA 0.764 5.233 4.470 -0.001 0.000 0.293 59 S C -0.915 173.688 174.600 0.004 0.000 1.089 59 S CA -0.578 57.616 58.200 -0.010 0.000 0.945 59 S CB 2.468 65.669 63.200 0.002 0.000 1.077 59 S HN 0.374 nan 8.310 nan 0.000 0.485 60 Q N 1.133 120.893 119.800 -0.066 0.000 2.295 60 Q HA 0.540 4.879 4.340 -0.001 0.000 0.268 60 Q C -2.072 173.884 176.000 -0.074 0.000 1.010 60 Q CA -0.376 55.429 55.803 0.003 0.000 0.856 60 Q CB 1.264 30.070 28.738 0.114 0.000 1.349 60 Q HN 0.605 nan 8.270 nan 0.000 0.412 61 F N 2.448 122.344 119.950 -0.090 0.000 2.480 61 F HA 0.647 5.174 4.527 -0.000 0.000 0.329 61 F C -0.700 174.934 175.800 -0.277 0.000 1.091 61 F CA -0.527 57.443 58.000 -0.050 0.000 0.972 61 F CB 1.312 40.227 39.000 -0.141 0.000 1.150 61 F HN 0.415 nan 8.300 nan 0.000 0.467 62 F N 2.425 122.480 119.950 0.174 0.000 2.547 62 F HA 0.506 5.033 4.527 -0.001 0.000 0.316 62 F C -0.865 175.059 175.800 0.206 0.000 1.121 62 F CA -0.891 57.173 58.000 0.106 0.000 0.911 62 F CB 1.455 40.529 39.000 0.123 0.000 1.179 62 F HN 0.135 nan 8.300 nan 0.000 0.443 63 F N 3.484 123.616 119.950 0.303 0.000 2.397 63 F HA 0.579 5.106 4.527 -0.001 0.000 0.331 63 F C 0.045 175.901 175.800 0.093 0.000 1.090 63 F CA -1.554 56.513 58.000 0.112 0.000 1.065 63 F CB 1.462 40.408 39.000 -0.090 0.000 1.184 63 F HN 0.234 nan 8.300 nan 0.000 0.499 64 I N 2.467 123.113 120.570 0.127 0.000 2.509 64 I HA 0.461 4.631 4.170 -0.001 0.000 0.293 64 I C -1.687 174.334 176.117 -0.161 0.000 1.020 64 I CA -0.533 60.817 61.300 0.084 0.000 1.088 64 I CB 1.306 39.357 38.000 0.085 0.000 1.267 64 I HN 0.414 nan 8.210 nan 0.000 0.430 65 Y N 6.401 126.713 120.300 0.019 0.000 2.524 65 Y HA 0.547 5.097 4.550 -0.001 0.000 0.344 65 Y C -0.959 174.958 175.900 0.028 0.000 1.012 65 Y CA -0.742 57.336 58.100 -0.036 0.000 1.068 65 Y CB 1.927 40.373 38.460 -0.023 0.000 1.249 65 Y HN 0.418 nan 8.280 nan 0.000 0.468 66 F N 3.276 123.229 119.950 0.005 0.000 2.612 66 F HA 0.435 4.962 4.527 -0.001 0.000 0.332 66 F C -0.593 175.239 175.800 0.052 0.000 1.167 66 F CA -1.446 56.570 58.000 0.025 0.000 0.970 66 F CB 0.874 39.935 39.000 0.101 0.000 1.234 66 F HN 0.672 nan 8.300 nan 0.000 0.453 67 D N 6.757 126.827 120.400 -0.549 0.000 2.800 67 D HA -0.250 4.390 4.640 -0.001 0.000 0.232 67 D C 0.379 176.546 176.300 -0.222 0.000 1.137 67 D CA 1.588 55.264 54.000 -0.540 0.000 0.718 67 D CB -1.446 38.930 40.800 -0.706 0.000 1.084 67 D HN 0.940 nan 8.370 nan 0.000 0.432 68 H N -2.872 116.163 119.070 -0.057 0.000 3.641 68 H HA -0.180 4.376 4.556 -0.001 0.000 0.193 68 H C 0.133 175.530 175.328 0.115 0.000 1.013 68 H CA 1.615 57.647 56.048 -0.026 0.000 1.212 68 H CB -1.378 28.343 29.762 -0.069 0.000 1.089 68 H HN 0.496 nan 8.280 nan 0.000 0.339 69 E N 0.542 120.868 120.200 0.209 0.000 2.175 69 E HA 0.333 4.682 4.350 -0.001 0.000 0.278 69 E C 0.264 176.859 176.600 -0.008 0.000 0.969 69 E CA -1.035 55.462 56.400 0.162 0.000 0.796 69 E CB 1.829 31.646 29.700 0.195 0.000 1.104 69 E HN 0.074 nan 8.360 nan 0.000 0.395 70 I N 2.834 123.306 120.570 -0.162 0.000 2.662 70 I HA -0.036 4.134 4.170 -0.001 0.000 0.285 70 I C 0.478 176.205 176.117 -0.649 0.000 1.161 70 I CA 0.818 61.762 61.300 -0.593 0.000 1.415 70 I CB 0.718 38.339 38.000 -0.631 0.000 1.385 70 I HN 0.656 nan 8.210 nan 0.000 0.552 71 A N 5.274 127.663 122.820 -0.718 0.000 2.259 71 A HA 0.757 5.077 4.320 -0.001 0.000 0.213 71 A C 0.841 178.239 177.584 -0.311 0.000 1.209 71 A CA 0.621 52.150 52.037 -0.846 0.000 0.910 71 A CB -0.266 18.188 19.000 -0.910 0.000 0.946 71 A HN 1.052 nan 8.150 nan 0.000 0.497 72 G N -1.658 107.031 108.800 -0.185 0.000 2.317 72 G HA2 0.487 4.446 3.960 -0.001 0.000 0.293 72 G HA3 0.487 4.446 3.960 -0.001 0.000 0.293 72 G C -1.223 173.842 174.900 0.275 0.000 1.287 72 G CA 0.048 45.192 45.100 0.073 0.000 0.850 72 G HN 1.269 nan 8.290 nan 0.000 0.515 73 Y N -2.523 117.899 120.300 0.204 0.000 2.689 73 Y HA 0.853 5.403 4.550 -0.001 0.000 0.333 73 Y C -1.559 174.522 175.900 0.302 0.000 1.208 73 Y CA -1.509 56.789 58.100 0.330 0.000 1.055 73 Y CB 1.437 40.189 38.460 0.487 0.000 1.304 73 Y HN 1.265 nan 8.280 nan 0.000 0.455 74 V N 1.854 121.900 119.914 0.220 0.000 2.841 74 V HA 0.626 4.745 4.120 -0.001 0.000 0.310 74 V C -1.646 174.557 176.094 0.181 0.000 1.090 74 V CA -0.894 61.434 62.300 0.046 0.000 0.930 74 V CB 2.003 33.870 31.823 0.073 0.000 1.014 74 V HN 0.951 nan 8.190 nan 0.000 0.425 75 K N 5.048 125.447 120.400 -0.002 0.000 2.426 75 K HA 0.751 5.071 4.320 -0.001 0.000 0.254 75 K C -1.294 175.183 176.600 -0.206 0.000 0.936 75 K CA -0.532 55.592 56.287 -0.272 0.000 0.801 75 K CB 1.975 34.190 32.500 -0.476 0.000 1.139 75 K HN 0.782 nan 8.250 nan 0.000 0.424 76 V N 0.625 120.428 119.914 -0.184 0.000 2.715 76 V HA 0.636 4.756 4.120 -0.001 0.000 0.310 76 V C -0.917 175.106 176.094 -0.118 0.000 1.054 76 V CA -0.842 61.385 62.300 -0.121 0.000 0.928 76 V CB 1.619 33.420 31.823 -0.036 0.000 1.007 76 V HN 0.879 nan 8.190 nan 0.000 0.437 77 N N 2.455 121.099 118.700 -0.093 0.000 2.229 77 N HA 0.848 5.588 4.740 -0.001 0.000 0.298 77 N C -0.969 174.548 175.510 0.013 0.000 1.114 77 N CA -0.827 52.201 53.050 -0.037 0.000 0.776 77 N CB 2.658 41.133 38.487 -0.020 0.000 1.501 77 N HN 0.987 nan 8.380 nan 0.000 0.474 78 I N -2.879 117.716 120.570 0.043 0.000 3.174 78 I HA 0.612 4.781 4.170 -0.001 0.000 0.313 78 I C -0.366 175.795 176.117 0.074 0.000 1.155 78 I CA -0.842 60.499 61.300 0.068 0.000 0.977 78 I CB 1.748 39.781 38.000 0.055 0.000 1.248 78 I HN 0.435 nan 8.210 nan 0.000 0.453 79 D N 1.604 122.052 120.400 0.079 0.000 3.574 79 D HA -0.270 4.369 4.640 -0.001 0.000 0.153 79 D C 0.567 176.910 176.300 0.071 0.000 0.965 79 D CA 2.043 56.082 54.000 0.066 0.000 1.047 79 D CB -0.653 40.176 40.800 0.048 0.000 0.492 79 D HN 0.819 nan 8.370 nan 0.000 0.492 80 D N 0.551 120.983 120.400 0.055 0.000 2.350 80 D HA 0.116 4.755 4.640 -0.001 0.000 0.216 80 D C 1.631 177.967 176.300 0.061 0.000 0.968 80 D CA 1.186 55.218 54.000 0.053 0.000 0.894 80 D CB -0.334 40.489 40.800 0.039 0.000 0.909 80 D HN 0.418 nan 8.370 nan 0.000 0.520 81 A N 0.212 123.069 122.820 0.063 0.000 2.169 81 A HA -0.044 4.275 4.320 -0.001 0.000 0.212 81 A C 1.099 178.730 177.584 0.077 0.000 1.153 81 A CA 0.138 52.210 52.037 0.059 0.000 0.756 81 A CB -0.172 18.854 19.000 0.043 0.000 0.813 81 A HN 0.179 nan 8.150 nan 0.000 0.471 82 Q N 0.479 120.350 119.800 0.118 0.000 2.361 82 Q HA 0.162 4.502 4.340 -0.001 0.000 0.276 82 Q C 1.184 177.309 176.000 0.208 0.000 1.022 82 Q CA 0.282 56.203 55.803 0.198 0.000 0.898 82 Q CB 0.564 29.510 28.738 0.347 0.000 1.246 82 Q HN 0.545 nan 8.270 nan 0.000 0.410 83 S N 1.149 116.995 115.700 0.244 0.000 2.555 83 S HA -0.033 4.437 4.470 -0.001 0.000 0.230 83 S C 0.228 174.972 174.600 0.240 0.000 0.978 83 S CA 0.565 58.894 58.200 0.215 0.000 0.934 83 S CB 0.292 63.605 63.200 0.188 0.000 0.766 83 S HN 0.511 nan 8.310 nan 0.000 0.533 84 E N 0.881 121.263 120.200 0.304 0.000 2.314 84 E HA 0.442 4.792 4.350 -0.001 0.000 0.272 84 E C -0.772 175.851 176.600 0.038 0.000 0.884 84 E CA -0.563 55.897 56.400 0.100 0.000 0.753 84 E CB 2.067 31.723 29.700 -0.073 0.000 1.213 84 E HN 0.248 nan 8.360 nan 0.000 0.432 88 A N -0.820 122.014 122.820 0.024 0.000 2.337 88 A HA 0.469 4.789 4.320 -0.001 0.000 0.227 88 A C 0.844 178.448 177.584 0.034 0.000 1.259 88 A CA 0.664 52.720 52.037 0.033 0.000 0.870 88 A CB -0.022 18.992 19.000 0.024 0.000 0.927 88 A HN 0.358 nan 8.150 nan 0.000 0.497 89 E N 0.321 120.541 120.200 0.033 0.000 2.603 89 E HA 0.120 4.469 4.350 -0.001 0.000 0.211 89 E C -0.148 176.482 176.600 0.050 0.000 0.995 89 E CA 0.399 56.817 56.400 0.030 0.000 0.990 89 E CB 0.382 30.089 29.700 0.012 0.000 1.036 89 E HN 0.598 nan 8.360 nan 0.000 0.475 90 S N -0.056 115.696 115.700 0.087 0.000 2.632 90 S HA 0.748 5.218 4.470 -0.001 0.000 0.289 90 S C -0.603 174.107 174.600 0.182 0.000 1.115 90 S CA -0.917 57.376 58.200 0.154 0.000 0.889 90 S CB 2.336 65.665 63.200 0.214 0.000 1.116 90 S HN 0.124 nan 8.310 nan 0.000 0.486 91 L N 0.693 122.030 121.223 0.191 0.000 2.408 91 L HA 0.675 5.015 4.340 -0.001 0.000 0.268 91 L C -0.826 176.021 176.870 -0.039 0.000 0.986 91 L CA -0.358 54.536 54.840 0.090 0.000 0.820 91 L CB 1.876 43.957 42.059 0.037 0.000 1.303 91 L HN 0.992 nan 8.230 nan 0.000 0.411 92 E N 4.543 124.618 120.200 -0.208 0.000 2.183 92 E HA 0.399 4.748 4.350 -0.001 0.000 0.271 92 E C -1.291 175.042 176.600 -0.446 0.000 0.919 92 E CA -0.760 55.221 56.400 -0.698 0.000 0.781 92 E CB 1.720 30.932 29.700 -0.814 0.000 1.140 92 E HN 0.649 nan 8.360 nan 0.000 0.402 93 I N 4.751 125.029 120.570 -0.487 0.000 2.282 93 I HA 0.085 4.254 4.170 -0.001 0.000 0.290 93 I C 1.236 177.152 176.117 -0.335 0.000 1.090 93 I CA -0.017 61.101 61.300 -0.303 0.000 1.231 93 I CB 0.948 38.791 38.000 -0.261 0.000 1.434 93 I HN 0.731 nan 8.210 nan 0.000 0.487 94 E N 6.083 126.138 120.200 -0.242 0.000 2.076 94 E HA 0.063 4.413 4.350 -0.001 0.000 0.190 94 E C 0.314 176.904 176.600 -0.015 0.000 0.979 94 E CA 0.776 57.085 56.400 -0.151 0.000 0.807 94 E CB 0.567 30.217 29.700 -0.083 0.000 0.761 94 E HN 0.520 nan 8.360 nan 0.000 0.454 95 R N 0.121 120.625 120.500 0.007 0.000 2.621 95 R HA 0.572 4.912 4.340 -0.001 0.000 0.284 95 R C -1.134 175.098 176.300 -0.113 0.000 0.998 95 R CA -0.499 55.660 56.100 0.098 0.000 0.895 95 R CB 2.414 32.947 30.300 0.388 0.000 1.195 95 R HN 0.062 nan 8.270 nan 0.000 0.450 96 I N 2.471 122.867 120.570 -0.289 0.000 2.611 96 I HA 0.378 4.548 4.170 -0.001 0.000 0.287 96 I C -1.956 173.835 176.117 -0.542 0.000 1.184 96 I CA -0.511 60.598 61.300 -0.319 0.000 1.054 96 I CB 1.233 39.153 38.000 -0.133 0.000 1.257 96 I HN 0.655 nan 8.210 nan 0.000 0.435 97 Y N 6.969 127.087 120.300 -0.304 0.000 2.470 97 Y HA 0.588 5.138 4.550 -0.001 0.000 0.341 97 Y C -0.609 175.244 175.900 -0.078 0.000 1.021 97 Y CA -0.838 57.173 58.100 -0.149 0.000 1.025 97 Y CB 2.222 40.655 38.460 -0.046 0.000 1.266 97 Y HN 0.212 nan 8.280 nan 0.000 0.448 98 I N 3.001 123.623 120.570 0.087 0.000 2.465 98 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 98 I C -0.310 175.884 176.117 0.128 0.000 1.014 98 I CA -1.421 59.919 61.300 0.068 0.000 1.093 98 I CB 1.912 39.907 38.000 -0.009 0.000 1.267 98 I HN 0.581 nan 8.210 nan 0.000 0.431 99 K N 4.096 124.595 120.400 0.165 0.000 2.489 99 K HA -0.031 4.289 4.320 -0.001 0.000 0.278 99 K C 1.376 178.099 176.600 0.205 0.000 1.000 99 K CA -0.011 56.403 56.287 0.211 0.000 1.012 99 K CB 0.815 33.500 32.500 0.309 0.000 0.903 99 K HN 0.511 nan 8.250 nan 0.000 0.485 100 N N 2.031 120.806 118.700 0.126 0.000 2.069 100 N HA -0.260 4.479 4.740 -0.001 0.000 0.196 100 N C 1.338 176.878 175.510 0.050 0.000 1.024 100 N CA 2.457 55.546 53.050 0.065 0.000 0.869 100 N CB -0.043 38.466 38.487 0.037 0.000 1.035 100 N HN 0.651 nan 8.380 nan 0.000 0.434 101 S N -1.114 114.606 115.700 0.033 0.000 2.474 101 S HA -0.053 4.417 4.470 -0.001 0.000 0.235 101 S C 1.451 175.934 174.600 -0.195 0.000 0.997 101 S CA 0.587 58.720 58.200 -0.111 0.000 0.949 101 S CB -0.544 62.517 63.200 -0.232 0.000 0.766 101 S HN 0.360 nan 8.310 nan 0.000 0.517 102 F N 1.577 121.564 119.950 0.061 0.000 2.695 102 F HA 0.395 4.922 4.527 -0.001 0.000 0.303 102 F C 1.324 177.203 175.800 0.131 0.000 1.091 102 F CA -0.686 57.359 58.000 0.075 0.000 1.300 102 F CB -0.055 38.961 39.000 0.027 0.000 1.071 102 F HN 0.141 nan 8.300 nan 0.000 0.578 103 Q N 0.863 120.766 119.800 0.171 0.000 2.443 103 Q HA 0.122 4.461 4.340 -0.001 0.000 0.232 103 Q C 0.402 176.305 176.000 -0.162 0.000 1.026 103 Q CA -0.217 55.585 55.803 -0.000 0.000 0.924 103 Q CB 0.410 29.108 28.738 -0.067 0.000 1.256 103 Q HN -0.007 nan 8.270 nan 0.000 0.519 104 K N 0.530 120.785 120.400 -0.241 0.000 3.192 104 K HA -0.224 4.095 4.320 -0.001 0.000 0.278 104 K C -0.591 175.667 176.600 -0.571 0.000 1.164 104 K CA 1.084 57.153 56.287 -0.364 0.000 0.816 104 K CB -2.286 29.985 32.500 -0.382 0.000 1.256 104 K HN 0.776 nan 8.250 nan 0.000 0.497 105 H N -1.169 117.850 119.070 -0.084 0.000 2.885 105 H HA 0.301 4.857 4.556 -0.001 0.000 0.254 105 H C 1.327 176.624 175.328 -0.052 0.000 1.185 105 H CA 0.344 56.334 56.048 -0.097 0.000 1.029 105 H CB 1.370 31.021 29.762 -0.186 0.000 1.743 105 H HN 0.443 nan 8.280 nan 0.000 0.632 106 G N 0.908 109.725 108.800 0.028 0.000 2.179 106 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 106 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 106 G C 1.044 176.006 174.900 0.103 0.000 0.977 106 G CA 0.577 45.697 45.100 0.033 0.000 0.641 106 G HN 0.375 nan 8.290 nan 0.000 0.533 107 L N 0.368 121.666 121.223 0.124 0.000 2.156 107 L HA 0.143 4.482 4.340 -0.001 0.000 0.208 107 L C 3.034 179.964 176.870 0.101 0.000 1.095 107 L CA 1.486 56.426 54.840 0.168 0.000 0.770 107 L CB -0.724 41.395 42.059 0.100 0.000 0.914 107 L HN 0.312 nan 8.230 nan 0.000 0.439 108 G N 0.345 109.125 108.800 -0.034 0.000 2.402 108 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.216 108 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.216 108 G C 1.674 176.683 174.900 0.181 0.000 1.162 108 G CA 0.787 45.803 45.100 -0.139 0.000 0.777 108 G HN 0.279 nan 8.290 nan 0.000 0.539 109 K N -0.418 120.124 120.400 0.237 0.000 2.063 109 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 109 K C 2.287 178.948 176.600 0.101 0.000 1.048 109 K CA 1.293 57.718 56.287 0.229 0.000 0.928 109 K CB -0.278 32.262 32.500 0.067 0.000 0.713 109 K HN 0.322 nan 8.250 nan 0.000 0.442 110 H N 0.675 119.806 119.070 0.102 0.000 2.319 110 H HA -0.127 4.428 4.556 -0.001 0.000 0.299 110 H C 2.201 177.560 175.328 0.052 0.000 1.092 110 H CA 1.790 57.878 56.048 0.067 0.000 1.302 110 H CB -0.196 29.604 29.762 0.063 0.000 1.373 110 H HN 0.212 nan 8.280 nan 0.000 0.497 111 L N 0.112 121.452 121.223 0.195 0.000 2.046 111 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 111 L C 2.790 179.712 176.870 0.087 0.000 1.077 111 L CA 0.741 55.650 54.840 0.114 0.000 0.747 111 L CB -0.382 41.734 42.059 0.094 0.000 0.896 111 L HN 0.157 nan 8.230 nan 0.000 0.432 112 L N -0.195 121.115 121.223 0.144 0.000 2.056 112 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 112 L C 2.300 179.217 176.870 0.078 0.000 1.078 112 L CA 1.342 56.253 54.840 0.119 0.000 0.749 112 L CB -0.308 41.850 42.059 0.166 0.000 0.901 112 L HN 0.294 nan 8.230 nan 0.000 0.433 113 N N 0.136 118.879 118.700 0.072 0.000 2.309 113 N HA -0.195 4.544 4.740 -0.001 0.000 0.182 113 N C 1.721 177.238 175.510 0.012 0.000 1.018 113 N CA 0.922 53.998 53.050 0.043 0.000 0.876 113 N CB -0.083 38.425 38.487 0.034 0.000 0.972 113 N HN 0.257 nan 8.380 nan 0.000 0.434 114 K N 1.384 121.778 120.400 -0.011 0.000 2.103 114 K HA 0.123 4.443 4.320 -0.001 0.000 0.204 114 K C 1.741 178.264 176.600 -0.128 0.000 1.052 114 K CA 1.116 57.335 56.287 -0.114 0.000 0.945 114 K CB -0.459 31.912 32.500 -0.215 0.000 0.722 114 K HN 0.041 nan 8.250 nan 0.000 0.443 115 A N 0.669 123.449 122.820 -0.067 0.000 1.933 115 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 115 A C 2.233 179.812 177.584 -0.008 0.000 1.175 115 A CA 1.572 53.586 52.037 -0.039 0.000 0.628 115 A CB -0.622 18.373 19.000 -0.009 0.000 0.814 115 A HN 0.349 nan 8.150 nan 0.000 0.444 116 I N -0.630 119.949 120.570 0.015 0.000 2.252 116 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 116 I C 2.629 178.744 176.117 -0.004 0.000 1.102 116 I CA 1.446 62.757 61.300 0.018 0.000 1.385 116 I CB -0.238 37.780 38.000 0.029 0.000 1.064 116 I HN 0.419 nan 8.210 nan 0.000 0.414 117 E N 1.711 121.901 120.200 -0.017 0.000 2.077 117 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 117 E C 2.213 178.801 176.600 -0.020 0.000 0.989 117 E CA 1.483 57.870 56.400 -0.021 0.000 0.800 117 E CB -0.083 29.597 29.700 -0.034 0.000 0.746 117 E HN 0.503 nan 8.360 nan 0.000 0.452 118 I N 0.899 121.449 120.570 -0.033 0.000 2.252 118 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 118 I C 2.639 178.762 176.117 0.011 0.000 1.102 118 I CA 1.020 62.316 61.300 -0.007 0.000 1.385 118 I CB -0.371 37.625 38.000 -0.006 0.000 1.064 118 I HN 0.071 nan 8.210 nan 0.000 0.414 119 A N 1.038 123.863 122.820 0.007 0.000 1.902 119 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 119 A C 2.301 179.892 177.584 0.011 0.000 1.181 119 A CA 1.366 53.411 52.037 0.015 0.000 0.623 119 A CB -0.820 18.188 19.000 0.013 0.000 0.818 119 A HN 0.360 nan 8.150 nan 0.000 0.443 120 L N -0.859 120.367 121.223 0.004 0.000 2.017 120 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 120 L C 2.675 179.550 176.870 0.008 0.000 1.073 120 L CA 1.892 56.733 54.840 0.002 0.000 0.745 120 L CB -0.529 41.528 42.059 -0.002 0.000 0.894 120 L HN 0.612 nan 8.230 nan 0.000 0.432 121 E N 0.124 120.331 120.200 0.012 0.000 2.153 121 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 121 E C 1.941 178.555 176.600 0.022 0.000 0.988 121 E CA 0.768 57.179 56.400 0.018 0.000 0.811 121 E CB 0.222 29.936 29.700 0.023 0.000 0.746 121 E HN 0.243 nan 8.360 nan 0.000 0.466 122 R N 0.667 121.181 120.500 0.025 0.000 2.320 122 R HA 0.012 4.352 4.340 -0.001 0.000 0.211 122 R C 0.397 176.711 176.300 0.024 0.000 0.931 122 R CA 0.495 56.612 56.100 0.028 0.000 1.071 122 R CB -0.831 29.490 30.300 0.034 0.000 1.025 122 R HN 0.236 nan 8.270 nan 0.000 0.495 123 N N 1.227 119.938 118.700 0.018 0.000 2.740 123 N HA -0.157 4.583 4.740 -0.001 0.000 0.248 123 N C -1.154 174.365 175.510 0.015 0.000 1.062 123 N CA 0.583 53.641 53.050 0.014 0.000 0.704 123 N CB -0.418 38.077 38.487 0.013 0.000 0.968 123 N HN -0.047 nan 8.380 nan 0.000 0.547 124 K N 0.727 121.138 120.400 0.019 0.000 2.205 124 K HA 0.187 4.506 4.320 -0.001 0.000 0.279 124 K C 1.137 177.745 176.600 0.014 0.000 1.027 124 K CA -0.512 55.790 56.287 0.025 0.000 0.932 124 K CB 1.158 33.682 32.500 0.040 0.000 1.032 124 K HN 0.083 nan 8.250 nan 0.000 0.466 125 K N 1.116 121.524 120.400 0.013 0.000 2.148 125 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 125 K C 0.475 177.070 176.600 -0.008 0.000 1.050 125 K CA 1.105 57.391 56.287 -0.001 0.000 0.942 125 K CB 0.032 32.530 32.500 -0.003 0.000 0.724 125 K HN 0.782 nan 8.250 nan 0.000 0.446 126 N N -1.126 117.582 118.700 0.014 0.000 2.591 126 N HA 0.267 5.006 4.740 -0.001 0.000 0.263 126 N C -1.400 174.151 175.510 0.068 0.000 1.308 126 N CA -0.747 52.307 53.050 0.008 0.000 0.837 126 N CB 1.831 40.319 38.487 0.002 0.000 1.548 126 N HN -0.096 nan 8.380 nan 0.000 0.493 127 I N 0.541 121.129 120.570 0.029 0.000 2.569 127 I HA 0.604 4.774 4.170 -0.001 0.000 0.296 127 I C -1.332 174.908 176.117 0.205 0.000 1.028 127 I CA -0.634 60.721 61.300 0.091 0.000 1.082 127 I CB 1.603 39.614 38.000 0.018 0.000 1.264 127 I HN 0.735 nan 8.210 nan 0.000 0.429 128 W N 7.316 128.675 121.300 0.098 0.000 3.018 128 W HA 0.695 5.355 4.660 -0.001 0.000 0.352 128 W C -2.517 174.056 176.519 0.091 0.000 1.230 128 W CA -1.073 56.351 57.345 0.132 0.000 1.162 128 W CB 0.813 30.301 29.460 0.047 0.000 1.483 128 W HN 0.566 nan 8.180 nan 0.000 0.584 129 L N -0.321 120.927 121.223 0.042 0.000 2.775 129 L HA 0.933 5.273 4.340 -0.001 0.000 0.263 129 L C -0.707 176.197 176.870 0.056 0.000 1.017 129 L CA -0.824 53.809 54.840 -0.345 0.000 0.891 129 L CB 1.192 42.946 42.059 -0.508 0.000 1.482 129 L HN 0.780 nan 8.230 nan 0.000 0.410 130 G N -0.174 108.624 108.800 -0.003 0.000 2.415 130 G HA2 0.685 4.645 3.960 -0.001 0.000 0.327 130 G HA3 0.685 4.645 3.960 -0.001 0.000 0.327 130 G C -1.628 173.302 174.900 0.049 0.000 1.182 130 G CA -0.826 44.349 45.100 0.125 0.000 0.924 130 G HN 1.045 nan 8.290 nan 0.000 0.470 131 V N 3.742 123.714 119.914 0.097 0.000 2.668 131 V HA 0.556 4.676 4.120 -0.001 0.000 0.304 131 V C -1.262 174.979 176.094 0.245 0.000 1.071 131 V CA -1.138 61.272 62.300 0.183 0.000 0.894 131 V CB 1.563 33.553 31.823 0.278 0.000 1.008 131 V HN 0.841 nan 8.190 nan 0.000 0.425 132 W N 5.019 126.367 121.300 0.080 0.000 2.385 132 W HA 0.127 4.786 4.660 -0.001 0.000 0.336 132 W C 1.419 178.004 176.519 0.109 0.000 1.351 132 W CA 0.766 58.206 57.345 0.157 0.000 1.295 132 W CB 0.460 30.066 29.460 0.243 0.000 1.239 132 W HN 0.945 nan 8.180 nan 0.000 0.565 133 E N 3.447 123.790 120.200 0.238 0.000 2.219 133 E HA -0.275 4.074 4.350 -0.001 0.000 0.198 133 E C 1.595 178.016 176.600 -0.299 0.000 0.998 133 E CA 1.458 57.849 56.400 -0.015 0.000 0.818 133 E CB 0.294 30.027 29.700 0.055 0.000 0.741 133 E HN 0.288 nan 8.360 nan 0.000 0.477 134 K N 0.435 120.343 120.400 -0.820 0.000 2.366 134 K HA -0.056 4.264 4.320 -0.001 0.000 0.198 134 K C 0.479 176.637 176.600 -0.737 0.000 1.044 134 K CA 0.289 56.008 56.287 -0.947 0.000 0.973 134 K CB -0.440 31.079 32.500 -1.635 0.000 0.767 134 K HN 0.165 nan 8.250 nan 0.000 0.475 135 N N 2.230 120.592 118.700 -0.564 0.000 3.050 135 N HA -0.020 4.720 4.740 -0.001 0.000 0.289 135 N C 0.516 175.894 175.510 -0.219 0.000 1.209 135 N CA -0.115 52.741 53.050 -0.323 0.000 1.154 135 N CB 0.295 38.694 38.487 -0.148 0.000 1.444 135 N HN 0.112 nan 8.380 nan 0.000 0.529 136 E N 0.639 120.704 120.200 -0.225 0.000 2.118 136 E HA -0.270 4.080 4.350 -0.001 0.000 0.195 136 E C 1.374 177.888 176.600 -0.144 0.000 0.992 136 E CA 0.936 57.241 56.400 -0.159 0.000 0.804 136 E CB 0.024 29.635 29.700 -0.148 0.000 0.741 136 E HN 0.601 nan 8.360 nan 0.000 0.458 137 N N 0.898 119.498 118.700 -0.167 0.000 2.084 137 N HA -0.166 4.573 4.740 -0.001 0.000 0.190 137 N C 1.715 177.102 175.510 -0.204 0.000 1.030 137 N CA 1.733 54.682 53.050 -0.168 0.000 0.849 137 N CB -0.119 38.259 38.487 -0.182 0.000 1.012 137 N HN 0.122 nan 8.380 nan 0.000 0.423 138 A N 0.289 122.951 122.820 -0.264 0.000 1.930 138 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 138 A C 2.305 179.598 177.584 -0.485 0.000 1.175 138 A CA 1.014 52.781 52.037 -0.451 0.000 0.627 138 A CB -0.721 18.038 19.000 -0.400 0.000 0.815 138 A HN 0.412 nan 8.150 nan 0.000 0.443 139 I N -0.189 120.282 120.570 -0.164 0.000 2.179 139 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 139 I C 2.972 179.075 176.117 -0.023 0.000 1.088 139 I CA 1.108 62.411 61.300 0.006 0.000 1.357 139 I CB -0.326 37.685 38.000 0.019 0.000 1.051 139 I HN 0.354 nan 8.210 nan 0.000 0.409 140 A N 0.621 123.405 122.820 -0.061 0.000 1.902 140 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 140 A C 2.274 179.841 177.584 -0.029 0.000 1.181 140 A CA 1.530 53.544 52.037 -0.038 0.000 0.623 140 A CB -1.017 17.956 19.000 -0.046 0.000 0.818 140 A HN 0.510 nan 8.150 nan 0.000 0.443 141 F N -0.525 119.279 119.950 -0.244 0.000 2.075 141 F HA -0.227 4.299 4.527 -0.001 0.000 0.297 141 F C 2.159 177.859 175.800 -0.166 0.000 1.113 141 F CA 1.898 59.742 58.000 -0.261 0.000 1.218 141 F CB -0.335 38.412 39.000 -0.421 0.000 0.984 141 F HN 0.279 nan 8.300 nan 0.000 0.472 142 Y N 1.205 121.306 120.300 -0.331 0.000 2.165 142 Y HA -0.200 4.350 4.550 -0.001 0.000 0.286 142 Y C 2.407 178.178 175.900 -0.214 0.000 1.155 142 Y CA 1.477 59.288 58.100 -0.482 0.000 1.164 142 Y CB -1.232 37.016 38.460 -0.353 0.000 0.978 142 Y HN 0.090 nan 8.280 nan 0.000 0.513 143 K N 0.214 120.646 120.400 0.053 0.000 2.097 143 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 143 K C 1.349 177.951 176.600 0.003 0.000 1.049 143 K CA 0.837 57.158 56.287 0.058 0.000 0.933 143 K CB -0.129 32.395 32.500 0.040 0.000 0.717 143 K HN 0.011 nan 8.250 nan 0.000 0.442 147 F N 1.580 121.497 119.950 -0.055 0.000 2.389 147 F HA 0.617 5.144 4.527 -0.001 0.000 0.337 147 F C 0.737 176.530 175.800 -0.011 0.000 1.112 147 F CA -0.893 57.084 58.000 -0.038 0.000 1.192 147 F CB 1.847 40.810 39.000 -0.061 0.000 1.185 147 F HN 0.106 nan 8.300 nan 0.000 0.552 148 V N 0.334 120.334 119.914 0.143 0.000 2.876 148 V HA 0.487 4.606 4.120 -0.001 0.000 0.312 148 V C -0.740 175.415 176.094 0.102 0.000 1.085 148 V CA -1.163 61.194 62.300 0.094 0.000 0.945 148 V CB 1.584 33.428 31.823 0.035 0.000 1.017 148 V HN 0.773 nan 8.190 nan 0.000 0.428 149 Q N 1.744 121.596 119.800 0.088 0.000 2.286 149 Q HA 0.317 4.657 4.340 -0.001 0.000 0.267 149 Q C 0.865 176.903 176.000 0.062 0.000 1.028 149 Q CA 0.540 56.394 55.803 0.085 0.000 0.901 149 Q CB 1.431 30.213 28.738 0.074 0.000 1.183 149 Q HN 1.131 nan 8.270 nan 0.000 0.392 150 T N 0.119 114.712 114.554 0.066 0.000 2.990 150 T HA 0.447 4.797 4.350 -0.001 0.000 0.250 150 T C 0.534 175.258 174.700 0.041 0.000 1.041 150 T CA 0.248 62.372 62.100 0.040 0.000 1.010 150 T CB 0.726 69.610 68.868 0.027 0.000 1.003 150 T HN 0.577 nan 8.240 nan 0.000 0.499 151 G N -0.067 108.771 108.800 0.063 0.000 2.550 151 G HA2 0.679 4.639 3.960 -0.001 0.000 0.293 151 G HA3 0.679 4.639 3.960 -0.001 0.000 0.293 151 G C -2.089 172.868 174.900 0.096 0.000 1.402 151 G CA -0.436 44.707 45.100 0.072 0.000 0.784 151 G HN 0.799 nan 8.290 nan 0.000 0.482 152 A N -0.116 122.771 122.820 0.112 0.000 2.555 152 A HA 0.817 5.137 4.320 -0.001 0.000 0.297 152 A C -1.017 176.658 177.584 0.152 0.000 1.060 152 A CA -0.160 51.937 52.037 0.099 0.000 0.710 152 A CB 1.095 20.138 19.000 0.072 0.000 1.282 152 A HN 2.351 nan 8.150 nan 0.000 0.399 153 H N -0.671 118.469 119.070 0.116 0.000 2.980 153 H HA 0.842 5.398 4.556 -0.001 0.000 0.367 153 H C -0.518 174.911 175.328 0.169 0.000 1.206 153 H CA -0.434 55.680 56.048 0.110 0.000 1.126 153 H CB 1.143 30.959 29.762 0.089 0.000 1.838 153 H HN 0.401 nan 8.280 nan 0.000 0.552 154 S N 1.132 116.961 115.700 0.214 0.000 2.601 154 S HA 0.496 4.966 4.470 -0.001 0.000 0.271 154 S C -0.894 173.866 174.600 0.267 0.000 1.305 154 S CA -0.428 57.844 58.200 0.120 0.000 1.022 154 S CB -0.073 63.116 63.200 -0.020 0.000 0.940 154 S HN 0.555 nan 8.310 nan 0.000 0.525 155 F N -0.342 119.580 119.950 -0.047 0.000 2.645 155 F HA 0.712 5.239 4.527 -0.001 0.000 0.310 155 F C -1.311 174.424 175.800 -0.109 0.000 1.102 155 F CA -1.535 56.466 58.000 0.001 0.000 0.952 155 F CB 0.391 39.432 39.000 0.068 0.000 1.326 155 F HN 0.394 nan 8.300 nan 0.000 0.456 159 D N 0.498 120.929 120.400 0.052 0.000 2.556 159 D HA 0.237 4.877 4.640 -0.001 0.000 0.237 159 D C 0.185 176.576 176.300 0.153 0.000 1.296 159 D CA 0.132 54.169 54.000 0.062 0.000 0.807 159 D CB 1.210 42.026 40.800 0.026 0.000 1.084 159 D HN 0.470 nan 8.370 nan 0.000 0.510 160 E N 0.365 120.658 120.200 0.154 0.000 2.317 160 E HA 0.292 4.641 4.350 -0.001 0.000 0.270 160 E C -0.998 175.558 176.600 -0.073 0.000 0.885 160 E CA -0.581 55.872 56.400 0.088 0.000 0.760 160 E CB 2.273 31.986 29.700 0.021 0.000 1.227 160 E HN -0.044 nan 8.360 nan 0.000 0.434 161 E N 1.887 121.932 120.200 -0.257 0.000 2.343 161 E HA 0.149 4.499 4.350 -0.001 0.000 0.269 161 E C -0.417 175.939 176.600 -0.407 0.000 1.047 161 E CA -0.281 55.803 56.400 -0.527 0.000 0.874 161 E CB 1.162 30.523 29.700 -0.565 0.000 1.033 161 E HN 0.305 nan 8.360 nan 0.000 0.409 162 Q N 0.452 119.858 119.800 -0.656 0.000 2.587 162 Q HA 0.419 4.758 4.340 -0.001 0.000 0.293 162 Q C -0.926 174.919 176.000 -0.258 0.000 1.083 162 Q CA -0.665 54.869 55.803 -0.448 0.000 0.792 162 Q CB 2.259 30.610 28.738 -0.644 0.000 1.484 162 Q HN 0.417 nan 8.270 nan 0.000 0.446 163 T N 1.255 115.931 114.554 0.204 0.000 2.794 163 T HA 0.302 4.652 4.350 -0.001 0.000 0.280 163 T C -0.973 174.040 174.700 0.522 0.000 0.987 163 T CA -0.492 61.782 62.100 0.290 0.000 0.993 163 T CB 0.902 69.867 68.868 0.162 0.000 0.939 163 T HN 0.285 nan 8.240 nan 0.000 0.449 164 D N 2.961 123.520 120.400 0.264 0.000 2.303 164 D HA 0.371 5.011 4.640 -0.001 0.000 0.236 164 D C -0.558 175.719 176.300 -0.038 0.000 1.068 164 D CA -0.569 53.432 54.000 0.002 0.000 0.830 164 D CB 0.710 41.231 40.800 -0.465 0.000 1.109 164 D HN 0.346 nan 8.370 nan 0.000 0.496 165 L N 4.233 125.499 121.223 0.071 0.000 2.292 165 L HA 0.396 4.736 4.340 -0.001 0.000 0.284 165 L C 0.422 177.362 176.870 0.117 0.000 1.065 165 L CA -0.867 54.026 54.840 0.088 0.000 0.806 165 L CB 1.150 43.270 42.059 0.103 0.000 1.175 165 L HN 0.274 nan 8.230 nan 0.000 0.431 169 K N 0.190 120.338 120.400 -0.420 0.000 2.543 169 K HA 0.602 4.921 4.320 -0.001 0.000 0.255 169 K C -1.303 175.144 176.600 -0.255 0.000 0.934 169 K CA -0.261 55.765 56.287 -0.436 0.000 0.810 169 K CB 2.096 34.119 32.500 -0.796 0.000 1.315 169 K HN 0.767 nan 8.250 nan 0.000 0.433 170 T N 4.501 118.956 114.554 -0.165 0.000 2.856 170 T HA 0.337 4.686 4.350 -0.001 0.000 0.292 170 T C 0.504 175.143 174.700 -0.102 0.000 0.980 170 T CA -0.403 61.635 62.100 -0.104 0.000 1.091 170 T CB 0.486 69.311 68.868 -0.072 0.000 0.936 170 T HN 0.393 nan 8.240 nan 0.000 0.503 171 L N 2.636 123.814 121.223 -0.075 0.000 2.719 171 L HA 0.592 4.932 4.340 -0.001 0.000 0.182 171 L C 0.704 177.550 176.870 -0.040 0.000 1.940 171 L CA -1.323 53.480 54.840 -0.061 0.000 2.839 171 L CB -0.052 41.977 42.059 -0.049 0.000 2.949 171 L HN 0.503 nan 8.230 nan 0.000 0.669 172 I N 0.895 121.449 120.570 -0.028 0.000 2.556 172 I HA 0.062 4.232 4.170 -0.001 0.000 0.284 172 I C 0.117 176.224 176.117 -0.017 0.000 1.114 172 I CA 0.533 61.821 61.300 -0.020 0.000 1.418 172 I CB 0.396 38.388 38.000 -0.013 0.000 1.394 172 I HN 0.495 nan 8.210 nan 0.000 0.552 173 L N 3.642 124.855 121.223 -0.016 0.000 2.817 173 L HA 0.146 4.485 4.340 -0.001 0.000 0.248 173 L C 0.984 177.848 176.870 -0.010 0.000 1.133 173 L CA -0.275 54.557 54.840 -0.014 0.000 0.935 173 L CB -0.073 41.976 42.059 -0.017 0.000 1.266 173 L HN 0.728 nan 8.230 nan 0.000 0.535 174 E N 0.000 120.195 120.200 -0.009 0.000 2.725 174 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 174 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 174 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 174 E HN 0.000 nan 8.360 nan 0.000 0.440