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 1n1d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKVITYGTF DLLHWGHIKL LERAKQLGDY LVVAISTDEF NLQKQKKAYH DATA SEQUENCE SYEHRKLILE TIRYVDEVIP EKNWEQKKQD IIDHNIDVFV MGDDWEGKFD DATA SEQUENCE FLKDQCEVVY LPRTEGISTT KIKEEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 4.916 125.326 120.400 0.017 0.000 2.292 2 K HA 0.344 4.664 4.320 -0.000 0.000 0.290 2 K C -1.104 175.524 176.600 0.046 0.000 1.083 2 K CA -0.006 56.297 56.287 0.026 0.000 0.918 2 K CB 0.660 33.177 32.500 0.028 0.000 1.089 2 K HN 0.538 nan 8.250 nan 0.000 0.473 3 K N 3.058 123.482 120.400 0.040 0.000 2.156 3 K HA 0.346 4.666 4.320 -0.000 0.000 0.271 3 K C -0.831 175.812 176.600 0.072 0.000 0.995 3 K CA -0.977 55.355 56.287 0.074 0.000 0.890 3 K CB 1.876 34.396 32.500 0.033 0.000 1.073 3 K HN 0.234 nan 8.250 nan 0.000 0.454 4 V N 3.791 123.753 119.914 0.081 0.000 2.815 4 V HA 0.560 4.680 4.120 -0.000 0.000 0.314 4 V C -0.412 175.683 176.094 0.001 0.000 1.064 4 V CA -1.009 61.307 62.300 0.028 0.000 0.952 4 V CB 1.874 33.694 31.823 -0.005 0.000 1.020 4 V HN 0.722 nan 8.190 nan 0.000 0.439 5 I N 1.641 122.187 120.570 -0.040 0.000 2.769 5 I HA 0.746 4.916 4.170 -0.000 0.000 0.298 5 I C -0.715 175.274 176.117 -0.214 0.000 1.128 5 I CA 0.154 61.393 61.300 -0.101 0.000 1.031 5 I CB 2.586 40.582 38.000 -0.007 0.000 1.235 5 I HN 0.759 nan 8.210 nan 0.000 0.423 6 T N 4.273 118.662 114.554 -0.275 0.000 2.923 6 T HA 0.600 4.950 4.350 -0.000 0.000 0.311 6 T C -1.856 172.699 174.700 -0.241 0.000 1.183 6 T CA -0.238 61.698 62.100 -0.273 0.000 1.020 6 T CB 0.810 69.577 68.868 -0.168 0.000 1.165 6 T HN 0.348 nan 8.240 nan 0.000 0.482 7 Y N 0.870 121.021 120.300 -0.249 0.000 2.485 7 Y HA 0.802 5.352 4.550 -0.000 0.000 0.345 7 Y C 0.804 176.639 175.900 -0.109 0.000 0.998 7 Y CA -0.233 57.792 58.100 -0.125 0.000 1.059 7 Y CB 2.578 40.934 38.460 -0.173 0.000 1.234 7 Y HN 1.048 nan 8.280 nan 0.000 0.461 8 G N 0.009 108.863 108.800 0.089 0.000 2.368 8 G HA2 0.311 4.271 3.960 -0.000 0.000 0.293 8 G HA3 0.311 4.271 3.960 -0.000 0.000 0.293 8 G C -0.252 174.552 174.900 -0.160 0.000 1.467 8 G CA -0.530 44.427 45.100 -0.239 0.000 0.804 8 G HN 0.424 nan 8.290 nan 0.000 0.535 9 T N -0.147 114.228 114.554 -0.298 0.000 2.939 9 T HA 0.176 4.526 4.350 -0.000 0.000 0.254 9 T C 0.974 175.662 174.700 -0.020 0.000 1.041 9 T CA 1.240 63.300 62.100 -0.066 0.000 1.142 9 T CB -0.399 68.457 68.868 -0.020 0.000 0.874 9 T HN 0.894 nan 8.240 nan 0.000 0.452 10 F N 1.849 121.683 119.950 -0.193 0.000 3.039 10 F HA -0.154 4.373 4.527 -0.000 0.000 0.287 10 F C 0.208 175.955 175.800 -0.089 0.000 0.956 10 F CA -0.355 57.410 58.000 -0.391 0.000 0.971 10 F CB -1.814 36.976 39.000 -0.350 0.000 0.943 10 F HN 0.154 nan 8.300 nan 0.000 0.766 11 D N 0.516 121.001 120.400 0.142 0.000 2.304 11 D HA 0.497 5.137 4.640 -0.000 0.000 0.247 11 D C 0.766 177.211 176.300 0.243 0.000 1.089 11 D CA -0.122 53.996 54.000 0.195 0.000 0.910 11 D CB 0.657 41.543 40.800 0.144 0.000 1.199 11 D HN 0.260 nan 8.370 nan 0.000 0.426 12 L N 1.827 123.170 121.223 0.199 0.000 3.739 12 L HA -0.250 4.090 4.340 -0.000 0.000 0.442 12 L C -0.046 176.989 176.870 0.275 0.000 1.241 12 L CA -0.372 54.583 54.840 0.191 0.000 0.819 12 L CB -1.349 40.776 42.059 0.109 0.000 1.679 12 L HN 0.482 nan 8.230 nan 0.000 0.889 13 L N 1.852 123.255 121.223 0.300 0.000 2.822 13 L HA -0.082 4.258 4.340 -0.000 0.000 0.288 13 L C 0.816 177.818 176.870 0.221 0.000 1.182 13 L CA 1.216 56.237 54.840 0.302 0.000 0.936 13 L CB 0.022 42.208 42.059 0.212 0.000 1.269 13 L HN 0.400 nan 8.230 nan 0.000 0.476 14 H N 3.190 122.387 119.070 0.212 0.000 2.927 14 H HA 0.430 4.986 4.556 -0.000 0.000 0.316 14 H C 0.493 175.893 175.328 0.119 0.000 1.403 14 H CA -0.393 55.716 56.048 0.102 0.000 1.288 14 H CB -0.114 29.616 29.762 -0.054 0.000 1.944 14 H HN 0.563 nan 8.280 nan 0.000 0.629 15 W N 0.209 121.662 121.300 0.255 0.000 2.421 15 W HA 0.081 4.740 4.660 -0.000 0.000 0.270 15 W C 1.112 177.753 176.519 0.204 0.000 1.233 15 W CA 0.800 58.250 57.345 0.175 0.000 1.226 15 W CB -1.494 28.027 29.460 0.101 0.000 1.121 15 W HN 0.686 nan 8.180 nan 0.000 0.579 16 G N 0.670 109.365 108.800 -0.177 0.000 2.403 16 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 16 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 16 G C 1.257 176.175 174.900 0.030 0.000 1.154 16 G CA 1.187 46.135 45.100 -0.254 0.000 0.784 16 G HN 0.466 nan 8.290 nan 0.000 0.538 17 H N -0.206 118.875 119.070 0.018 0.000 2.357 17 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 17 H C 2.587 177.960 175.328 0.075 0.000 1.082 17 H CA 0.520 56.596 56.048 0.047 0.000 1.342 17 H CB 0.181 29.942 29.762 -0.002 0.000 1.389 17 H HN 0.165 nan 8.280 nan 0.000 0.511 18 I N 1.400 122.094 120.570 0.207 0.000 2.208 18 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 18 I C 1.889 178.046 176.117 0.067 0.000 1.097 18 I CA 1.531 62.929 61.300 0.163 0.000 1.363 18 I CB -0.710 37.425 38.000 0.225 0.000 1.051 18 I HN 0.259 nan 8.210 nan 0.000 0.413 19 K N 0.125 120.576 120.400 0.086 0.000 2.283 19 K HA -0.095 4.224 4.320 -0.000 0.000 0.202 19 K C 2.020 178.603 176.600 -0.029 0.000 1.048 19 K CA 0.547 56.847 56.287 0.022 0.000 0.948 19 K CB -0.020 32.526 32.500 0.077 0.000 0.742 19 K HN 0.222 nan 8.250 nan 0.000 0.458 20 L N 1.118 122.356 121.223 0.025 0.000 2.072 20 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 20 L C 1.776 178.622 176.870 -0.040 0.000 1.079 20 L CA 1.592 56.452 54.840 0.034 0.000 0.752 20 L CB -0.480 41.663 42.059 0.139 0.000 0.906 20 L HN 0.207 nan 8.230 nan 0.000 0.436 21 L N -0.037 121.146 121.223 -0.068 0.000 2.141 21 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 21 L C 2.612 179.232 176.870 -0.416 0.000 1.094 21 L CA 1.273 56.019 54.840 -0.157 0.000 0.763 21 L CB -0.439 41.564 42.059 -0.094 0.000 0.908 21 L HN 0.392 nan 8.230 nan 0.000 0.437 22 E N 0.878 120.651 120.200 -0.712 0.000 2.031 22 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 22 E C 2.292 178.609 176.600 -0.470 0.000 0.994 22 E CA 1.247 56.954 56.400 -1.155 0.000 0.800 22 E CB 0.048 29.237 29.700 -0.851 0.000 0.752 22 E HN 0.391 nan 8.360 nan 0.000 0.447 23 R N -0.005 120.341 120.500 -0.256 0.000 2.189 23 R HA -0.013 4.326 4.340 -0.000 0.000 0.223 23 R C 2.313 178.552 176.300 -0.101 0.000 1.092 23 R CA 0.751 56.775 56.100 -0.127 0.000 0.989 23 R CB -0.139 30.122 30.300 -0.065 0.000 0.876 23 R HN 0.204 nan 8.270 nan 0.000 0.457 24 A N 1.537 124.285 122.820 -0.120 0.000 1.873 24 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 24 A C 2.046 179.584 177.584 -0.077 0.000 1.186 24 A CA 1.437 53.419 52.037 -0.091 0.000 0.616 24 A CB -0.257 18.686 19.000 -0.096 0.000 0.823 24 A HN 0.068 nan 8.150 nan 0.000 0.442 25 K N 0.364 120.711 120.400 -0.088 0.000 2.147 25 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 25 K C 1.966 178.560 176.600 -0.009 0.000 1.049 25 K CA 1.799 58.069 56.287 -0.028 0.000 0.936 25 K CB -0.445 32.082 32.500 0.045 0.000 0.722 25 K HN 0.621 nan 8.250 nan 0.000 0.446 26 Q N -0.436 119.344 119.800 -0.034 0.000 2.297 26 Q HA -0.118 4.222 4.340 -0.000 0.000 0.208 26 Q C 1.314 177.312 176.000 -0.003 0.000 0.981 26 Q CA 0.873 56.670 55.803 -0.011 0.000 0.876 26 Q CB -0.035 28.688 28.738 -0.026 0.000 0.921 26 Q HN 0.176 nan 8.270 nan 0.000 0.446 27 L N -1.047 120.170 121.223 -0.011 0.000 2.418 27 L HA 0.092 4.432 4.340 -0.000 0.000 0.218 27 L C 0.972 177.848 176.870 0.009 0.000 1.125 27 L CA 0.979 55.817 54.840 -0.003 0.000 0.835 27 L CB 0.033 42.083 42.059 -0.015 0.000 0.953 27 L HN 0.143 nan 8.230 nan 0.000 0.454 28 G N -2.703 106.108 108.800 0.018 0.000 2.731 28 G HA2 0.231 4.191 3.960 -0.000 0.000 0.309 28 G HA3 0.231 4.191 3.960 -0.000 0.000 0.309 28 G C -0.565 174.365 174.900 0.051 0.000 1.273 28 G CA -0.213 44.908 45.100 0.035 0.000 0.798 28 G HN -0.124 nan 8.290 nan 0.000 0.509 29 D N -1.180 119.264 120.400 0.074 0.000 2.367 29 D HA 0.154 4.793 4.640 -0.000 0.000 0.207 29 D C -0.627 175.773 176.300 0.166 0.000 1.034 29 D CA 0.876 54.932 54.000 0.094 0.000 0.861 29 D CB 1.070 41.920 40.800 0.082 0.000 0.943 29 D HN 0.204 nan 8.370 nan 0.000 0.515 30 Y N 0.448 120.743 120.300 -0.009 0.000 2.482 30 Y HA 0.381 4.931 4.550 -0.000 0.000 0.334 30 Y C -1.987 173.893 175.900 -0.035 0.000 1.091 30 Y CA -1.234 56.854 58.100 -0.019 0.000 1.027 30 Y CB 1.645 40.094 38.460 -0.018 0.000 1.306 30 Y HN -0.247 nan 8.280 nan 0.000 0.446 31 L N 6.796 127.904 121.223 -0.192 0.000 2.325 31 L HA 0.749 5.089 4.340 -0.000 0.000 0.281 31 L C -1.704 175.031 176.870 -0.224 0.000 1.004 31 L CA -0.610 54.145 54.840 -0.141 0.000 0.823 31 L CB 1.461 43.439 42.059 -0.135 0.000 1.236 31 L HN 0.468 nan 8.230 nan 0.000 0.415 32 V N 5.721 125.567 119.914 -0.114 0.000 2.481 32 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 32 V C -0.316 175.631 176.094 -0.246 0.000 1.042 32 V CA -0.608 61.584 62.300 -0.180 0.000 0.928 32 V CB 1.748 33.453 31.823 -0.196 0.000 0.986 32 V HN 0.522 nan 8.190 nan 0.000 0.462 33 V N 3.846 123.598 119.914 -0.269 0.000 2.409 33 V HA 0.713 4.833 4.120 -0.000 0.000 0.291 33 V C 0.254 176.178 176.094 -0.284 0.000 1.020 33 V CA -0.584 61.549 62.300 -0.278 0.000 0.848 33 V CB 1.701 33.350 31.823 -0.289 0.000 0.990 33 V HN 0.965 nan 8.190 nan 0.000 0.430 34 A N 6.776 129.362 122.820 -0.390 0.000 2.273 34 A HA 0.765 5.085 4.320 -0.000 0.000 0.320 34 A C -0.397 177.128 177.584 -0.098 0.000 1.358 34 A CA -0.386 51.433 52.037 -0.364 0.000 0.910 34 A CB 0.038 18.526 19.000 -0.854 0.000 1.159 34 A HN 0.793 nan 8.150 nan 0.000 0.526 35 I N 2.221 122.832 120.570 0.068 0.000 2.342 35 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 35 I C 0.525 176.812 176.117 0.284 0.000 1.010 35 I CA -0.214 61.219 61.300 0.222 0.000 1.308 35 I CB 1.541 39.658 38.000 0.195 0.000 1.400 35 I HN 0.536 nan 8.210 nan 0.000 0.488 36 S N 4.301 120.158 115.700 0.260 0.000 2.546 36 S HA 0.049 4.518 4.470 -0.000 0.000 0.290 36 S C 0.592 175.355 174.600 0.272 0.000 1.290 36 S CA -0.580 57.793 58.200 0.288 0.000 1.069 36 S CB 0.142 63.520 63.200 0.297 0.000 0.846 36 S HN 0.779 nan 8.310 nan 0.000 0.495 37 T N 0.584 115.220 114.554 0.137 0.000 2.813 37 T HA 0.152 4.502 4.350 -0.000 0.000 0.297 37 T C 0.708 175.462 174.700 0.089 0.000 1.036 37 T CA -0.719 61.370 62.100 -0.018 0.000 1.044 37 T CB 0.451 69.219 68.868 -0.167 0.000 0.993 37 T HN 0.476 nan 8.240 nan 0.000 0.535 38 D N 0.636 121.073 120.400 0.061 0.000 2.178 38 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 38 D C 1.873 178.194 176.300 0.034 0.000 0.980 38 D CA 1.205 55.241 54.000 0.061 0.000 0.842 38 D CB 0.022 40.852 40.800 0.051 0.000 0.948 38 D HN 0.669 nan 8.370 nan 0.000 0.472 39 E N 0.183 120.398 120.200 0.025 0.000 2.047 39 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 39 E C 1.714 178.350 176.600 0.059 0.000 0.987 39 E CA 0.405 56.823 56.400 0.030 0.000 0.799 39 E CB -0.370 29.341 29.700 0.018 0.000 0.752 39 E HN 0.207 nan 8.360 nan 0.000 0.449 40 F N 1.531 121.430 119.950 -0.086 0.000 2.186 40 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 40 F C 1.813 177.551 175.800 -0.103 0.000 1.090 40 F CA 1.247 59.167 58.000 -0.133 0.000 1.307 40 F CB -0.330 38.557 39.000 -0.188 0.000 1.019 40 F HN 0.025 nan 8.300 nan 0.000 0.489 41 N N 0.338 118.963 118.700 -0.126 0.000 2.149 41 N HA -0.220 4.519 4.740 -0.000 0.000 0.188 41 N C 2.121 177.534 175.510 -0.162 0.000 1.019 41 N CA 1.092 54.048 53.050 -0.158 0.000 0.857 41 N CB -0.214 38.267 38.487 -0.011 0.000 0.997 41 N HN 0.367 nan 8.380 nan 0.000 0.426 42 L N 0.685 121.847 121.223 -0.101 0.000 2.131 42 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 42 L C 2.390 179.212 176.870 -0.079 0.000 1.092 42 L CA 1.043 55.849 54.840 -0.058 0.000 0.759 42 L CB -0.172 41.876 42.059 -0.019 0.000 0.903 42 L HN 0.253 nan 8.230 nan 0.000 0.435 43 Q N 0.208 119.907 119.800 -0.168 0.000 2.364 43 Q HA -0.153 4.187 4.340 -0.000 0.000 0.207 43 Q C 1.419 177.370 176.000 -0.082 0.000 0.970 43 Q CA 1.304 57.037 55.803 -0.118 0.000 0.888 43 Q CB 0.147 28.783 28.738 -0.170 0.000 0.951 43 Q HN 0.261 nan 8.270 nan 0.000 0.469 44 K N -0.069 120.208 120.400 -0.206 0.000 2.446 44 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 44 K C -0.475 176.139 176.600 0.024 0.000 1.027 44 K CA 0.043 56.315 56.287 -0.025 0.000 1.166 44 K CB 0.426 32.868 32.500 -0.096 0.000 0.869 44 K HN 0.195 nan 8.250 nan 0.000 0.504 45 Q N 0.244 120.046 119.800 0.004 0.000 2.481 45 Q HA -0.225 4.115 4.340 -0.000 0.000 0.272 45 Q C -0.882 175.127 176.000 0.015 0.000 1.157 45 Q CA 1.107 56.920 55.803 0.016 0.000 0.935 45 Q CB -1.178 27.578 28.738 0.031 0.000 1.338 45 Q HN 0.285 nan 8.270 nan 0.000 0.494 46 K N 0.315 120.716 120.400 0.001 0.000 2.400 46 K HA 0.634 4.954 4.320 -0.000 0.000 0.246 46 K C -0.439 176.171 176.600 0.017 0.000 0.995 46 K CA -1.026 55.271 56.287 0.016 0.000 0.840 46 K CB 1.767 34.281 32.500 0.024 0.000 1.293 46 K HN -0.203 nan 8.250 nan 0.000 0.445 47 K N 1.434 121.856 120.400 0.037 0.000 2.601 47 K HA 0.391 4.711 4.320 -0.000 0.000 0.249 47 K C -1.601 175.039 176.600 0.067 0.000 0.966 47 K CA -0.372 55.943 56.287 0.045 0.000 0.827 47 K CB 1.904 34.431 32.500 0.045 0.000 1.178 47 K HN 0.842 nan 8.250 nan 0.000 0.437 48 A N 3.554 126.418 122.820 0.073 0.000 2.354 48 A HA 0.180 4.500 4.320 -0.000 0.000 0.269 48 A C 0.546 178.187 177.584 0.094 0.000 1.109 48 A CA -0.272 51.822 52.037 0.096 0.000 0.800 48 A CB 0.190 19.255 19.000 0.108 0.000 1.045 48 A HN 0.795 nan 8.150 nan 0.000 0.489 49 Y N 2.097 122.399 120.300 0.003 0.000 2.242 49 Y HA -0.099 4.450 4.550 -0.000 0.000 0.291 49 Y C 0.926 176.875 175.900 0.083 0.000 1.137 49 Y CA 1.784 59.874 58.100 -0.016 0.000 1.181 49 Y CB -0.334 38.045 38.460 -0.135 0.000 0.989 49 Y HN 0.737 nan 8.280 nan 0.000 0.527 50 H N 0.171 119.240 119.070 -0.002 0.000 2.489 50 H HA 0.316 4.872 4.556 -0.000 0.000 0.322 50 H C 0.516 175.849 175.328 0.009 0.000 1.091 50 H CA -0.477 55.562 56.048 -0.015 0.000 1.291 50 H CB 0.920 30.750 29.762 0.112 0.000 1.436 50 H HN 0.183 nan 8.280 nan 0.000 0.480 51 S N 2.438 118.205 115.700 0.113 0.000 2.589 51 S HA -0.123 4.347 4.470 -0.000 0.000 0.265 51 S C 1.304 175.944 174.600 0.067 0.000 1.342 51 S CA -0.477 57.748 58.200 0.042 0.000 1.005 51 S CB 0.596 63.748 63.200 -0.081 0.000 0.909 51 S HN 0.722 nan 8.310 nan 0.000 0.555 52 Y N 0.954 121.241 120.300 -0.022 0.000 2.081 52 Y HA -0.204 4.346 4.550 -0.000 0.000 0.280 52 Y C 2.558 178.434 175.900 -0.039 0.000 1.163 52 Y CA 2.466 60.561 58.100 -0.008 0.000 1.135 52 Y CB -0.654 37.798 38.460 -0.013 0.000 0.970 52 Y HN 0.992 nan 8.280 nan 0.000 0.498 53 E N -0.749 119.412 120.200 -0.066 0.000 2.086 53 E HA -0.359 3.991 4.350 -0.000 0.000 0.205 53 E C 1.957 178.434 176.600 -0.205 0.000 1.027 53 E CA 2.289 58.575 56.400 -0.189 0.000 0.830 53 E CB -0.503 29.049 29.700 -0.246 0.000 0.751 53 E HN 0.806 nan 8.360 nan 0.000 0.456 54 H N -1.033 117.965 119.070 -0.121 0.000 2.428 54 H HA 0.074 4.630 4.556 -0.000 0.000 0.296 54 H C 2.370 177.598 175.328 -0.167 0.000 1.062 54 H CA 0.664 56.620 56.048 -0.154 0.000 1.350 54 H CB 0.164 29.818 29.762 -0.181 0.000 1.403 54 H HN 0.076 nan 8.280 nan 0.000 0.533 55 R N 0.804 121.286 120.500 -0.029 0.000 2.115 55 R HA -0.091 4.248 4.340 -0.000 0.000 0.230 55 R C 2.229 178.430 176.300 -0.166 0.000 1.111 55 R CA 0.992 57.072 56.100 -0.035 0.000 0.976 55 R CB 0.037 30.355 30.300 0.030 0.000 0.870 55 R HN 0.270 nan 8.270 nan 0.000 0.445 56 K N 0.853 121.050 120.400 -0.339 0.000 2.103 56 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 56 K C 2.050 178.519 176.600 -0.218 0.000 1.052 56 K CA 0.662 56.723 56.287 -0.377 0.000 0.945 56 K CB 0.008 32.130 32.500 -0.629 0.000 0.722 56 K HN 0.061 nan 8.250 nan 0.000 0.443 57 L N 2.072 123.201 121.223 -0.157 0.000 1.989 57 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 57 L C 2.148 178.960 176.870 -0.096 0.000 1.071 57 L CA 1.759 56.541 54.840 -0.096 0.000 0.749 57 L CB -0.797 41.240 42.059 -0.036 0.000 0.890 57 L HN 0.300 nan 8.230 nan 0.000 0.431 58 I N -0.777 119.738 120.570 -0.091 0.000 2.179 58 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 58 I C 2.515 178.572 176.117 -0.101 0.000 1.088 58 I CA 0.613 61.865 61.300 -0.080 0.000 1.357 58 I CB -0.454 37.515 38.000 -0.052 0.000 1.051 58 I HN 0.281 nan 8.210 nan 0.000 0.409 59 L N 1.227 122.368 121.223 -0.137 0.000 2.013 59 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 59 L C 2.353 179.110 176.870 -0.188 0.000 1.073 59 L CA 2.138 56.858 54.840 -0.201 0.000 0.753 59 L CB -0.928 40.965 42.059 -0.277 0.000 0.890 59 L HN 0.346 nan 8.230 nan 0.000 0.432 60 E N -0.977 119.123 120.200 -0.167 0.000 2.219 60 E HA -0.226 4.123 4.350 -0.000 0.000 0.198 60 E C 1.823 178.345 176.600 -0.130 0.000 0.998 60 E CA 1.737 58.048 56.400 -0.149 0.000 0.818 60 E CB 0.070 29.695 29.700 -0.125 0.000 0.741 60 E HN 0.705 nan 8.360 nan 0.000 0.477 61 T N -1.259 113.226 114.554 -0.116 0.000 3.088 61 T HA 0.026 4.376 4.350 -0.000 0.000 0.259 61 T C 0.875 175.505 174.700 -0.117 0.000 1.122 61 T CA -0.209 61.829 62.100 -0.104 0.000 1.095 61 T CB 0.025 68.844 68.868 -0.082 0.000 0.930 61 T HN -0.129 nan 8.240 nan 0.000 0.508 62 I N 4.156 124.652 120.570 -0.124 0.000 2.598 62 I HA 0.140 4.309 4.170 -0.000 0.000 0.284 62 I C 1.941 177.945 176.117 -0.189 0.000 1.140 62 I CA -0.331 60.892 61.300 -0.128 0.000 1.420 62 I CB 0.598 38.553 38.000 -0.076 0.000 1.387 62 I HN 0.453 nan 8.210 nan 0.000 0.553 63 R N 5.518 125.840 120.500 -0.297 0.000 2.139 63 R HA -0.207 4.133 4.340 -0.000 0.000 0.243 63 R C 1.152 177.249 176.300 -0.338 0.000 1.145 63 R CA 1.755 57.645 56.100 -0.351 0.000 0.976 63 R CB -0.713 29.329 30.300 -0.430 0.000 0.866 63 R HN 0.591 nan 8.270 nan 0.000 0.449 64 Y N 1.391 121.627 120.300 -0.108 0.000 2.509 64 Y HA 0.062 4.612 4.550 -0.000 0.000 0.293 64 Y C 0.796 176.589 175.900 -0.177 0.000 1.133 64 Y CA -0.169 57.859 58.100 -0.120 0.000 1.283 64 Y CB 0.351 38.751 38.460 -0.099 0.000 1.001 64 Y HN -0.151 nan 8.280 nan 0.000 0.555 65 V N 1.860 121.721 119.914 -0.089 0.000 2.385 65 V HA 0.003 4.123 4.120 -0.000 0.000 0.269 65 V C 0.308 176.248 176.094 -0.257 0.000 1.043 65 V CA -0.432 61.756 62.300 -0.187 0.000 0.906 65 V CB 1.183 32.886 31.823 -0.200 0.000 0.995 65 V HN 0.322 nan 8.190 nan 0.000 0.467 66 D N 3.216 123.378 120.400 -0.396 0.000 2.262 66 D HA 0.064 4.703 4.640 -0.000 0.000 0.212 66 D C 0.707 176.781 176.300 -0.376 0.000 0.964 66 D CA 0.724 54.408 54.000 -0.526 0.000 0.875 66 D CB 1.190 41.249 40.800 -1.235 0.000 0.996 66 D HN 0.744 nan 8.370 nan 0.000 0.497 67 E N 0.361 120.363 120.200 -0.330 0.000 2.352 67 E HA 0.373 4.723 4.350 -0.000 0.000 0.280 67 E C -1.900 174.594 176.600 -0.177 0.000 0.930 67 E CA -0.538 55.760 56.400 -0.171 0.000 0.765 67 E CB 2.495 32.174 29.700 -0.036 0.000 1.219 67 E HN -0.295 nan 8.360 nan 0.000 0.434 68 V N 4.955 124.788 119.914 -0.135 0.000 2.604 68 V HA 0.598 4.718 4.120 -0.000 0.000 0.305 68 V C -0.045 176.005 176.094 -0.073 0.000 1.043 68 V CA -0.557 61.664 62.300 -0.132 0.000 0.888 68 V CB 1.397 33.140 31.823 -0.134 0.000 0.995 68 V HN 0.663 nan 8.190 nan 0.000 0.429 69 I N 2.326 122.852 120.570 -0.073 0.000 2.969 69 I HA 0.809 4.979 4.170 -0.000 0.000 0.307 69 I C -2.993 173.152 176.117 0.047 0.000 1.149 69 I CA -2.850 58.444 61.300 -0.009 0.000 1.008 69 I CB 2.797 40.767 38.000 -0.049 0.000 1.232 69 I HN 0.364 nan 8.210 nan 0.000 0.435 70 P HA 0.253 nan 4.420 nan 0.000 0.284 70 P C -1.380 175.889 177.300 -0.052 0.000 1.253 70 P CA -0.158 62.950 63.100 0.013 0.000 0.800 70 P CB 0.802 32.386 31.700 -0.194 0.000 0.961 71 E N 2.367 122.539 120.200 -0.047 0.000 2.055 71 E HA 0.121 4.471 4.350 -0.000 0.000 0.274 71 E C 0.117 176.533 176.600 -0.307 0.000 0.949 71 E CA -0.360 55.962 56.400 -0.131 0.000 0.775 71 E CB 0.435 30.120 29.700 -0.025 0.000 1.097 71 E HN 0.278 nan 8.360 nan 0.000 0.404 72 K N 2.829 123.014 120.400 -0.359 0.000 2.276 72 K HA 0.087 4.406 4.320 -0.000 0.000 0.198 72 K C 0.040 176.355 176.600 -0.475 0.000 1.052 72 K CA 0.407 56.507 56.287 -0.312 0.000 0.984 72 K CB 0.208 32.603 32.500 -0.174 0.000 0.836 72 K HN 0.490 nan 8.250 nan 0.000 0.490 73 N N -2.266 116.013 118.700 -0.701 0.000 2.934 73 N HA 0.113 4.852 4.740 -0.000 0.000 0.253 73 N C -0.465 174.677 175.510 -0.613 0.000 1.466 73 N CA -0.914 51.774 53.050 -0.603 0.000 0.858 73 N CB -0.158 38.253 38.487 -0.127 0.000 1.459 73 N HN -0.106 nan 8.380 nan 0.000 0.532 74 W N -0.053 121.216 121.300 -0.052 0.000 2.402 74 W HA 0.007 4.667 4.660 -0.000 0.000 0.286 74 W C 1.701 178.223 176.519 0.005 0.000 1.221 74 W CA 1.055 58.434 57.345 0.057 0.000 1.257 74 W CB 0.045 29.621 29.460 0.193 0.000 1.120 74 W HN 0.746 nan 8.180 nan 0.000 0.551 75 E N 1.076 121.400 120.200 0.206 0.000 2.285 75 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 75 E C 1.854 178.498 176.600 0.074 0.000 0.997 75 E CA 1.106 57.579 56.400 0.121 0.000 0.845 75 E CB -0.843 28.910 29.700 0.088 0.000 0.782 75 E HN 0.512 nan 8.360 nan 0.000 0.491 76 Q N 1.904 121.724 119.800 0.033 0.000 2.437 76 Q HA -0.109 4.231 4.340 -0.000 0.000 0.210 76 Q C 1.556 177.607 176.000 0.085 0.000 0.972 76 Q CA 0.775 56.604 55.803 0.042 0.000 0.903 76 Q CB -0.170 28.578 28.738 0.017 0.000 0.967 76 Q HN 0.201 nan 8.270 nan 0.000 0.486 77 K N 1.482 121.921 120.400 0.065 0.000 2.020 77 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 77 K C 2.018 178.672 176.600 0.090 0.000 1.050 77 K CA 2.047 58.369 56.287 0.059 0.000 0.929 77 K CB -0.080 32.376 32.500 -0.073 0.000 0.714 77 K HN 0.245 nan 8.250 nan 0.000 0.443 78 K N 0.758 121.210 120.400 0.088 0.000 2.034 78 K HA -0.271 4.049 4.320 -0.000 0.000 0.214 78 K C 2.347 178.985 176.600 0.063 0.000 1.051 78 K CA 1.863 58.196 56.287 0.075 0.000 0.931 78 K CB -0.195 32.352 32.500 0.078 0.000 0.715 78 K HN 0.034 nan 8.250 nan 0.000 0.446 79 Q N 1.140 120.976 119.800 0.059 0.000 2.167 79 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 79 Q C 1.375 177.405 176.000 0.051 0.000 0.970 79 Q CA 1.641 57.469 55.803 0.041 0.000 0.855 79 Q CB -0.113 28.642 28.738 0.028 0.000 0.911 79 Q HN 0.224 nan 8.270 nan 0.000 0.438 80 D N -0.378 120.088 120.400 0.110 0.000 2.097 80 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 80 D C 1.767 178.180 176.300 0.189 0.000 0.989 80 D CA 1.153 55.266 54.000 0.189 0.000 0.827 80 D CB -0.171 40.808 40.800 0.299 0.000 0.966 80 D HN 0.326 nan 8.370 nan 0.000 0.456 81 I N 0.608 121.276 120.570 0.163 0.000 2.335 81 I HA -0.237 3.932 4.170 -0.000 0.000 0.251 81 I C 2.261 178.425 176.117 0.079 0.000 1.129 81 I CA 0.708 62.089 61.300 0.135 0.000 1.402 81 I CB -0.081 37.979 38.000 0.100 0.000 1.069 81 I HN 0.009 nan 8.210 nan 0.000 0.424 82 I N 0.255 120.852 120.570 0.044 0.000 2.277 82 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 82 I C 2.031 178.126 176.117 -0.036 0.000 1.094 82 I CA 1.170 62.474 61.300 0.007 0.000 1.393 82 I CB -0.444 37.556 38.000 0.000 0.000 1.078 82 I HN 0.168 nan 8.210 nan 0.000 0.417 83 D N 0.110 120.459 120.400 -0.085 0.000 2.117 83 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 83 D C 1.824 177.924 176.300 -0.333 0.000 0.987 83 D CA 1.424 55.285 54.000 -0.232 0.000 0.829 83 D CB -0.308 40.290 40.800 -0.338 0.000 0.961 83 D HN 0.417 nan 8.370 nan 0.000 0.460 84 H N 0.262 119.334 119.070 0.003 0.000 2.529 84 H HA 0.142 4.698 4.556 -0.000 0.000 0.277 84 H C 0.094 175.406 175.328 -0.026 0.000 1.004 84 H CA -0.064 55.977 56.048 -0.012 0.000 1.167 84 H CB 0.095 29.862 29.762 0.009 0.000 1.445 84 H HN 0.053 nan 8.280 nan 0.000 0.554 85 N N 1.165 119.894 118.700 0.048 0.000 2.725 85 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 85 N C -0.282 175.254 175.510 0.043 0.000 1.031 85 N CA 0.395 53.460 53.050 0.024 0.000 0.720 85 N CB -1.143 37.337 38.487 -0.011 0.000 0.930 85 N HN 0.298 nan 8.380 nan 0.000 0.543 86 I N 0.831 121.447 120.570 0.078 0.000 2.588 86 I HA 0.030 4.200 4.170 -0.000 0.000 0.283 86 I C 1.606 177.759 176.117 0.060 0.000 1.119 86 I CA 0.230 61.579 61.300 0.082 0.000 1.419 86 I CB 0.621 38.694 38.000 0.121 0.000 1.394 86 I HN 0.135 nan 8.210 nan 0.000 0.562 87 D N 3.997 124.428 120.400 0.051 0.000 2.422 87 D HA 0.104 4.744 4.640 -0.000 0.000 0.218 87 D C -0.063 176.263 176.300 0.044 0.000 1.047 87 D CA 0.791 54.815 54.000 0.039 0.000 0.885 87 D CB 1.371 42.187 40.800 0.027 0.000 1.035 87 D HN 0.211 nan 8.370 nan 0.000 0.502 88 V N 1.736 121.683 119.914 0.054 0.000 2.569 88 V HA 0.295 4.415 4.120 -0.000 0.000 0.301 88 V C -1.053 175.090 176.094 0.081 0.000 1.044 88 V CA -0.983 61.348 62.300 0.052 0.000 0.874 88 V CB 2.261 34.094 31.823 0.018 0.000 1.002 88 V HN -0.039 nan 8.190 nan 0.000 0.424 89 F N 5.527 125.430 119.950 -0.078 0.000 2.420 89 F HA 0.830 5.357 4.527 -0.000 0.000 0.342 89 F C -0.488 175.222 175.800 -0.151 0.000 1.113 89 F CA -0.505 57.432 58.000 -0.106 0.000 1.059 89 F CB 1.618 40.526 39.000 -0.154 0.000 1.128 89 F HN 0.394 nan 8.300 nan 0.000 0.475 90 V N 8.027 127.561 119.914 -0.634 0.000 2.841 90 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 90 V C -1.434 174.336 176.094 -0.539 0.000 1.090 90 V CA -0.614 61.419 62.300 -0.444 0.000 0.930 90 V CB 2.042 33.738 31.823 -0.213 0.000 1.014 90 V HN 0.864 nan 8.190 nan 0.000 0.425 91 M N 3.447 122.914 119.600 -0.221 0.000 2.622 91 M HA 0.500 4.980 4.480 -0.000 0.000 0.276 91 M C 0.169 176.628 176.300 0.265 0.000 1.265 91 M CA -0.133 55.176 55.300 0.016 0.000 0.850 91 M CB 1.616 34.325 32.600 0.183 0.000 1.720 91 M HN 0.836 nan 8.290 nan 0.000 0.465 92 G N 0.725 109.709 108.800 0.307 0.000 2.491 92 G HA2 0.241 4.201 3.960 -0.000 0.000 0.242 92 G HA3 0.241 4.201 3.960 -0.000 0.000 0.242 92 G C 0.463 175.592 174.900 0.381 0.000 1.266 92 G CA -0.215 45.062 45.100 0.296 0.000 0.844 92 G HN 0.853 nan 8.290 nan 0.000 0.571 93 D N 0.807 121.361 120.400 0.258 0.000 2.407 93 D HA -0.126 4.514 4.640 -0.000 0.000 0.234 93 D C 1.086 177.413 176.300 0.045 0.000 1.029 93 D CA 0.770 54.867 54.000 0.162 0.000 0.937 93 D CB 0.036 40.898 40.800 0.103 0.000 0.882 93 D HN 0.473 nan 8.370 nan 0.000 0.531 94 D N -1.072 119.373 120.400 0.075 0.000 2.349 94 D HA -0.131 4.509 4.640 -0.000 0.000 0.224 94 D C 0.709 176.847 176.300 -0.269 0.000 1.029 94 D CA -0.069 53.866 54.000 -0.109 0.000 0.879 94 D CB -0.817 39.904 40.800 -0.131 0.000 0.906 94 D HN 0.391 nan 8.370 nan 0.000 0.528 95 W N 1.402 122.735 121.300 0.055 0.000 3.005 95 W HA 0.246 4.906 4.660 -0.000 0.000 0.374 95 W C 0.360 176.749 176.519 -0.216 0.000 1.076 95 W CA -0.766 56.634 57.345 0.092 0.000 1.794 95 W CB 0.337 30.073 29.460 0.460 0.000 1.113 95 W HN -0.163 nan 8.180 nan 0.000 0.584 96 E N 0.371 120.323 120.200 -0.412 0.000 2.652 96 E HA 0.201 4.551 4.350 -0.000 0.000 0.255 96 E C 1.535 177.766 176.600 -0.615 0.000 0.952 96 E CA 1.703 57.441 56.400 -1.104 0.000 0.947 96 E CB 0.255 29.608 29.700 -0.579 0.000 0.912 96 E HN 0.335 nan 8.360 nan 0.000 0.489 97 G N 4.513 112.967 108.800 -0.577 0.000 2.347 97 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.247 97 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.247 97 G C 1.053 175.977 174.900 0.039 0.000 1.037 97 G CA 0.587 45.645 45.100 -0.069 0.000 0.622 97 G HN 0.584 nan 8.290 nan 0.000 0.521 98 K N -0.147 120.247 120.400 -0.011 0.000 2.280 98 K HA 0.250 4.570 4.320 -0.000 0.000 0.202 98 K C 1.264 177.721 176.600 -0.239 0.000 1.047 98 K CA 1.156 57.379 56.287 -0.107 0.000 0.942 98 K CB -0.270 32.153 32.500 -0.127 0.000 0.739 98 K HN 0.545 nan 8.250 nan 0.000 0.457 99 F N -0.365 119.750 119.950 0.275 0.000 2.698 99 F HA 0.146 4.672 4.527 -0.000 0.000 0.304 99 F C 0.543 176.094 175.800 -0.414 0.000 1.108 99 F CA -0.497 57.377 58.000 -0.210 0.000 1.263 99 F CB 0.631 39.492 39.000 -0.231 0.000 1.013 99 F HN -0.117 nan 8.300 nan 0.000 0.532 100 D N 0.573 121.015 120.400 0.070 0.000 2.351 100 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 100 D C 1.982 178.261 176.300 -0.035 0.000 0.968 100 D CA 0.981 55.008 54.000 0.045 0.000 0.899 100 D CB -0.377 40.507 40.800 0.139 0.000 0.907 100 D HN 0.434 nan 8.370 nan 0.000 0.514 101 F N -0.765 119.208 119.950 0.037 0.000 2.641 101 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 101 F C 1.490 177.278 175.800 -0.021 0.000 1.146 101 F CA 0.311 58.313 58.000 0.003 0.000 1.464 101 F CB -0.683 38.312 39.000 -0.008 0.000 1.101 101 F HN -0.096 nan 8.300 nan 0.000 0.585 102 L N 0.151 121.060 121.223 -0.522 0.000 2.567 102 L HA 0.111 4.450 4.340 -0.000 0.000 0.225 102 L C 2.068 178.829 176.870 -0.181 0.000 1.119 102 L CA 0.217 54.822 54.840 -0.392 0.000 0.871 102 L CB -0.416 41.215 42.059 -0.714 0.000 1.036 102 L HN 0.094 nan 8.230 nan 0.000 0.459 103 K N 0.646 120.977 120.400 -0.115 0.000 2.281 103 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 103 K C 1.367 177.957 176.600 -0.016 0.000 1.046 103 K CA 1.533 57.792 56.287 -0.047 0.000 0.938 103 K CB -0.132 32.362 32.500 -0.009 0.000 0.737 103 K HN 0.411 nan 8.250 nan 0.000 0.458 104 D N -0.111 120.288 120.400 -0.001 0.000 2.363 104 D HA -0.147 4.493 4.640 -0.000 0.000 0.220 104 D C 1.554 177.859 176.300 0.007 0.000 0.994 104 D CA 0.849 54.856 54.000 0.013 0.000 0.890 104 D CB 0.162 40.980 40.800 0.030 0.000 0.906 104 D HN 0.230 nan 8.370 nan 0.000 0.530 105 Q N -0.952 118.843 119.800 -0.007 0.000 2.511 105 Q HA 0.203 4.543 4.340 -0.000 0.000 0.236 105 Q C 0.241 176.238 176.000 -0.006 0.000 0.893 105 Q CA 0.650 56.450 55.803 -0.005 0.000 0.947 105 Q CB 0.989 29.722 28.738 -0.009 0.000 1.110 105 Q HN 0.493 nan 8.270 nan 0.000 0.591 106 C N -2.050 117.238 119.300 -0.020 0.000 3.336 106 C HA 0.552 5.012 4.460 -0.000 0.000 0.339 106 C C -0.705 174.281 174.990 -0.006 0.000 1.468 106 C CA -1.169 57.847 59.018 -0.002 0.000 1.287 106 C CB 1.058 28.809 27.740 0.019 0.000 1.682 106 C HN 0.383 nan 8.230 nan 0.000 0.451 107 E N 0.662 120.869 120.200 0.012 0.000 2.259 107 E HA 0.537 4.887 4.350 -0.000 0.000 0.281 107 E C -1.030 175.578 176.600 0.015 0.000 1.037 107 E CA -0.198 56.208 56.400 0.009 0.000 0.854 107 E CB 0.941 30.649 29.700 0.013 0.000 1.051 107 E HN 0.547 nan 8.360 nan 0.000 0.409 108 V N 5.357 125.262 119.914 -0.015 0.000 2.417 108 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 108 V C -0.291 175.716 176.094 -0.144 0.000 1.024 108 V CA -0.669 61.605 62.300 -0.044 0.000 0.861 108 V CB 1.572 33.341 31.823 -0.090 0.000 0.985 108 V HN 0.497 nan 8.190 nan 0.000 0.436 109 V N 4.693 124.467 119.914 -0.233 0.000 2.876 109 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 109 V C -1.445 174.424 176.094 -0.375 0.000 1.085 109 V CA -0.936 61.227 62.300 -0.229 0.000 0.945 109 V CB 2.235 34.011 31.823 -0.078 0.000 1.017 109 V HN 0.754 nan 8.190 nan 0.000 0.428 110 Y N 3.279 123.646 120.300 0.112 0.000 2.350 110 Y HA 0.713 5.262 4.550 -0.000 0.000 0.338 110 Y C -0.193 175.757 175.900 0.084 0.000 0.961 110 Y CA -0.729 57.445 58.100 0.122 0.000 1.100 110 Y CB 1.789 40.341 38.460 0.154 0.000 1.179 110 Y HN 0.399 nan 8.280 nan 0.000 0.454 111 L N 5.930 127.281 121.223 0.214 0.000 2.317 111 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 111 L C -2.335 174.614 176.870 0.131 0.000 1.024 111 L CA -2.366 52.553 54.840 0.132 0.000 0.810 111 L CB 1.587 43.693 42.059 0.079 0.000 1.240 111 L HN 0.368 nan 8.230 nan 0.000 0.427 112 P HA 0.069 nan 4.420 nan 0.000 0.267 112 P C -0.620 176.715 177.300 0.058 0.000 1.205 112 P CA -0.076 63.066 63.100 0.071 0.000 0.765 112 P CB 0.588 32.320 31.700 0.053 0.000 0.828 113 R N 1.293 121.823 120.500 0.050 0.000 2.827 113 R HA 0.199 4.539 4.340 -0.000 0.000 0.269 113 R C 0.489 176.780 176.300 -0.016 0.000 1.048 113 R CA 0.130 56.246 56.100 0.028 0.000 1.173 113 R CB -0.077 30.233 30.300 0.017 0.000 1.070 113 R HN 0.415 nan 8.270 nan 0.000 0.498 114 T N 2.999 117.510 114.554 -0.071 0.000 2.739 114 T HA 0.067 4.416 4.350 -0.000 0.000 0.298 114 T C -0.216 174.371 174.700 -0.187 0.000 0.929 114 T CA -0.410 61.598 62.100 -0.153 0.000 1.014 114 T CB 0.347 69.019 68.868 -0.327 0.000 0.914 114 T HN 0.276 nan 8.240 nan 0.000 0.509 115 E N 1.619 121.764 120.200 -0.092 0.000 2.373 115 E HA 0.356 4.706 4.350 -0.000 0.000 0.267 115 E C 1.320 177.881 176.600 -0.065 0.000 1.032 115 E CA 0.437 56.797 56.400 -0.068 0.000 0.889 115 E CB 1.083 30.775 29.700 -0.014 0.000 0.984 115 E HN 0.949 nan 8.360 nan 0.000 0.425 116 G N 1.655 110.416 108.800 -0.065 0.000 2.179 116 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.220 116 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.220 116 G C -0.036 174.831 174.900 -0.054 0.000 0.990 116 G CA 0.108 45.205 45.100 -0.005 0.000 0.646 116 G HN 0.432 nan 8.290 nan 0.000 0.517 117 I N 1.096 121.510 120.570 -0.260 0.000 2.752 117 I HA 0.747 4.916 4.170 -0.000 0.000 0.295 117 I C -0.417 175.384 176.117 -0.527 0.000 1.219 117 I CA -0.046 61.000 61.300 -0.424 0.000 1.030 117 I CB 2.253 39.775 38.000 -0.798 0.000 1.259 117 I HN 1.006 nan 8.210 nan 0.000 0.423 118 S N 2.683 118.101 115.700 -0.471 0.000 2.595 118 S HA 0.365 4.834 4.470 -0.000 0.000 0.270 118 S C 0.210 174.725 174.600 -0.142 0.000 1.145 118 S CA -0.043 57.984 58.200 -0.288 0.000 0.825 118 S CB 1.176 64.305 63.200 -0.118 0.000 1.107 118 S HN 0.590 nan 8.310 nan 0.000 0.461 119 T N 1.790 116.376 114.554 0.054 0.000 2.788 119 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 119 T C 1.736 176.459 174.700 0.039 0.000 1.044 119 T CA 2.326 64.490 62.100 0.107 0.000 1.139 119 T CB -0.784 68.184 68.868 0.166 0.000 0.867 119 T HN 0.796 nan 8.240 nan 0.000 0.454 120 T N 1.516 116.081 114.554 0.019 0.000 2.821 120 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 120 T C 1.941 176.633 174.700 -0.013 0.000 1.046 120 T CA 1.089 63.192 62.100 0.005 0.000 1.139 120 T CB -0.111 68.758 68.868 0.001 0.000 0.871 120 T HN 0.409 nan 8.240 nan 0.000 0.454 121 K N 0.942 121.323 120.400 -0.032 0.000 2.026 121 K HA -0.045 4.274 4.320 -0.000 0.000 0.208 121 K C 2.232 178.818 176.600 -0.025 0.000 1.048 121 K CA 1.266 57.532 56.287 -0.034 0.000 0.929 121 K CB -0.351 32.116 32.500 -0.055 0.000 0.713 121 K HN 0.283 nan 8.250 nan 0.000 0.439 122 I N 1.197 121.752 120.570 -0.026 0.000 2.194 122 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 122 I C 2.256 178.361 176.117 -0.019 0.000 1.093 122 I CA 1.582 62.876 61.300 -0.010 0.000 1.355 122 I CB -0.220 37.787 38.000 0.011 0.000 1.046 122 I HN 0.201 nan 8.210 nan 0.000 0.413 123 K N 0.545 120.933 120.400 -0.020 0.000 2.057 123 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 123 K C 2.016 178.601 176.600 -0.025 0.000 1.050 123 K CA 1.319 57.587 56.287 -0.031 0.000 0.935 123 K CB -0.100 32.389 32.500 -0.020 0.000 0.715 123 K HN 0.375 nan 8.250 nan 0.000 0.439 124 E N 0.714 120.904 120.200 -0.017 0.000 2.107 124 E HA -0.156 4.193 4.350 -0.000 0.000 0.191 124 E C 1.816 178.407 176.600 -0.014 0.000 0.982 124 E CA 0.876 57.267 56.400 -0.014 0.000 0.809 124 E CB 0.104 29.797 29.700 -0.011 0.000 0.756 124 E HN 0.351 nan 8.360 nan 0.000 0.459 125 E N 0.447 120.638 120.200 -0.014 0.000 2.158 125 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 125 E C 1.068 177.660 176.600 -0.014 0.000 0.982 125 E CA 0.207 56.600 56.400 -0.011 0.000 0.823 125 E CB 0.222 29.919 29.700 -0.006 0.000 0.766 125 E HN 0.125 nan 8.360 nan 0.000 0.468 126 I N 0.000 120.557 120.570 -0.021 0.000 2.984 126 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 126 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 126 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 126 I HN 0.000 nan 8.210 nan 0.000 0.494