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 1pnx_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 2.205 123.421 121.223 -0.011 0.000 2.356 2 L HA 0.190 4.530 4.340 0.000 0.000 0.282 2 L C 1.240 178.101 176.870 -0.014 0.000 1.132 2 L CA 0.198 55.029 54.840 -0.015 0.000 0.923 2 L CB 0.922 42.969 42.059 -0.020 0.000 1.278 2 L HN 0.981 nan 8.230 nan 0.000 0.436 3 T N 1.499 116.044 114.554 -0.014 0.000 2.720 3 T HA -0.162 4.188 4.350 0.000 0.000 0.268 3 T C 0.674 175.367 174.700 -0.012 0.000 1.037 3 T CA 1.391 63.484 62.100 -0.012 0.000 1.144 3 T CB 0.066 68.926 68.868 -0.014 0.000 0.864 3 T HN 0.538 nan 8.240 nan 0.000 0.444 4 D N -0.142 120.248 120.400 -0.017 0.000 2.346 4 D HA 0.342 4.982 4.640 0.000 0.000 0.255 4 D C -2.233 174.053 176.300 -0.023 0.000 1.276 4 D CA -2.075 51.917 54.000 -0.014 0.000 0.941 4 D CB 1.807 42.594 40.800 -0.021 0.000 1.199 4 D HN 0.036 nan 8.370 nan 0.000 0.537 5 P HA -0.113 nan 4.420 nan 0.000 0.216 5 P C 1.780 179.044 177.300 -0.059 0.000 1.153 5 P CA 0.555 63.635 63.100 -0.033 0.000 0.858 5 P CB 0.460 32.154 31.700 -0.011 0.000 0.789 6 I N -0.545 119.997 120.570 -0.047 0.000 2.179 6 I HA -0.184 3.986 4.170 0.000 0.000 0.242 6 I C 2.194 178.243 176.117 -0.114 0.000 1.088 6 I CA 1.707 62.940 61.300 -0.111 0.000 1.357 6 I CB -1.899 36.051 38.000 -0.085 0.000 1.051 6 I HN -0.089 nan 8.210 nan 0.000 0.409 7 A N 0.343 123.115 122.820 -0.080 0.000 1.969 7 A HA -0.253 4.067 4.320 0.000 0.000 0.218 7 A C 2.095 179.624 177.584 -0.091 0.000 1.169 7 A CA 1.917 53.901 52.037 -0.088 0.000 0.635 7 A CB -0.779 18.180 19.000 -0.068 0.000 0.810 7 A HN 0.436 nan 8.150 nan 0.000 0.445 8 D N -0.811 119.542 120.400 -0.078 0.000 2.144 8 D HA -0.197 4.443 4.640 0.000 0.000 0.199 8 D C 1.902 178.149 176.300 -0.088 0.000 0.984 8 D CA 1.686 55.642 54.000 -0.073 0.000 0.834 8 D CB -0.177 40.587 40.800 -0.060 0.000 0.955 8 D HN 0.464 nan 8.370 nan 0.000 0.465 9 M N -0.392 119.142 119.600 -0.109 0.000 2.156 9 M HA -0.078 4.402 4.480 0.000 0.000 0.264 9 M C 1.753 177.970 176.300 -0.138 0.000 1.067 9 M CA 1.141 56.365 55.300 -0.125 0.000 1.131 9 M CB -0.002 32.504 32.600 -0.157 0.000 1.368 9 M HN 0.095 nan 8.290 nan 0.000 0.416 10 L N -0.694 120.437 121.223 -0.153 0.000 2.131 10 L HA -0.176 4.164 4.340 0.000 0.000 0.210 10 L C 2.250 179.022 176.870 -0.163 0.000 1.092 10 L CA 1.390 56.125 54.840 -0.175 0.000 0.759 10 L CB -1.316 40.629 42.059 -0.191 0.000 0.903 10 L HN 0.341 nan 8.230 nan 0.000 0.435 11 T N -0.715 113.758 114.554 -0.135 0.000 2.770 11 T HA -0.080 4.271 4.350 0.000 0.000 0.263 11 T C 2.052 176.691 174.700 -0.102 0.000 1.039 11 T CA 0.810 62.838 62.100 -0.120 0.000 1.142 11 T CB -0.091 68.718 68.868 -0.097 0.000 0.868 11 T HN 0.260 nan 8.240 nan 0.000 0.435 12 R N 0.571 121.018 120.500 -0.088 0.000 2.096 12 R HA -0.076 4.264 4.340 0.000 0.000 0.240 12 R C 2.398 178.650 176.300 -0.080 0.000 1.139 12 R CA 1.421 57.479 56.100 -0.070 0.000 0.952 12 R CB -0.704 29.561 30.300 -0.058 0.000 0.854 12 R HN 0.419 nan 8.270 nan 0.000 0.436 13 I N 0.081 120.590 120.570 -0.102 0.000 2.202 13 I HA -0.278 3.892 4.170 0.000 0.000 0.242 13 I C 2.876 178.918 176.117 -0.125 0.000 1.091 13 I CA 1.176 62.408 61.300 -0.113 0.000 1.368 13 I CB -0.344 37.573 38.000 -0.138 0.000 1.058 13 I HN 0.170 nan 8.210 nan 0.000 0.410 14 R N 1.105 121.517 120.500 -0.147 0.000 2.083 14 R HA -0.192 4.148 4.340 0.000 0.000 0.237 14 R C 2.156 178.383 176.300 -0.123 0.000 1.137 14 R CA 1.837 57.842 56.100 -0.158 0.000 0.951 14 R CB -0.166 30.026 30.300 -0.180 0.000 0.851 14 R HN 0.372 nan 8.270 nan 0.000 0.434 15 N N 0.543 119.183 118.700 -0.100 0.000 2.084 15 N HA -0.153 4.587 4.740 0.000 0.000 0.190 15 N C 1.653 177.124 175.510 -0.066 0.000 1.030 15 N CA 1.646 54.650 53.050 -0.077 0.000 0.849 15 N CB -0.485 37.966 38.487 -0.061 0.000 1.012 15 N HN 0.317 nan 8.380 nan 0.000 0.423 16 A N 0.730 123.517 122.820 -0.056 0.000 1.877 16 A HA -0.160 4.160 4.320 0.000 0.000 0.216 16 A C 2.415 179.987 177.584 -0.020 0.000 1.186 16 A CA 2.510 54.531 52.037 -0.027 0.000 0.620 16 A CB -1.321 17.670 19.000 -0.015 0.000 0.822 16 A HN 0.537 nan 8.150 nan 0.000 0.443 17 T N -2.376 112.156 114.554 -0.037 0.000 2.759 17 T HA -0.185 4.165 4.350 0.000 0.000 0.269 17 T C 1.873 176.426 174.700 -0.245 0.000 1.042 17 T CA 1.558 63.654 62.100 -0.007 0.000 1.140 17 T CB -0.346 68.471 68.868 -0.085 0.000 0.864 17 T HN 0.288 nan 8.240 nan 0.000 0.455 18 R N 1.296 121.665 120.500 -0.218 0.000 2.193 18 R HA 0.071 4.411 4.340 0.000 0.000 0.229 18 R C 2.183 178.338 176.300 -0.241 0.000 1.110 18 R CA 0.988 56.934 56.100 -0.256 0.000 0.988 18 R CB -0.800 29.425 30.300 -0.125 0.000 0.871 18 R HN 0.664 nan 8.270 nan 0.000 0.458 19 V N -4.839 114.983 119.914 -0.153 0.000 3.427 19 V HA 0.243 4.363 4.120 0.000 0.000 0.305 19 V C -0.383 175.779 176.094 0.114 0.000 1.412 19 V CA -0.684 61.630 62.300 0.023 0.000 1.086 19 V CB -0.963 30.876 31.823 0.026 0.000 0.964 19 V HN 0.336 nan 8.190 nan 0.000 0.439 20 Y N -0.218 120.033 120.300 -0.081 0.000 3.689 20 Y HA -0.189 4.361 4.550 0.000 0.000 0.221 20 Y C 0.874 176.690 175.900 -0.140 0.000 1.247 20 Y CA 0.275 58.185 58.100 -0.316 0.000 1.671 20 Y CB -1.952 36.209 38.460 -0.499 0.000 1.521 20 Y HN 0.366 nan 8.280 nan 0.000 0.632 21 K N 0.982 121.453 120.400 0.119 0.000 2.414 21 K HA 0.030 4.350 4.320 0.000 0.000 0.272 21 K C 1.315 178.044 176.600 0.215 0.000 0.993 21 K CA 0.068 56.428 56.287 0.120 0.000 0.964 21 K CB 0.817 33.363 32.500 0.075 0.000 0.925 21 K HN 0.587 nan 8.250 nan 0.000 0.487 22 E N 0.965 121.267 120.200 0.170 0.000 2.021 22 E HA -0.098 4.252 4.350 0.000 0.000 0.189 22 E C 0.790 177.505 176.600 0.192 0.000 0.980 22 E CA 0.703 57.241 56.400 0.231 0.000 0.803 22 E CB 0.276 30.088 29.700 0.186 0.000 0.766 22 E HN 0.554 nan 8.360 nan 0.000 0.449 23 S N -1.433 114.317 115.700 0.083 0.000 2.521 23 S HA 0.379 4.849 4.470 0.000 0.000 0.278 23 S C -0.543 174.002 174.600 -0.092 0.000 1.140 23 S CA 0.234 58.365 58.200 -0.115 0.000 1.028 23 S CB 1.483 64.592 63.200 -0.151 0.000 1.203 23 S HN 0.228 nan 8.310 nan 0.000 0.491 24 T N 1.217 115.684 114.554 -0.144 0.000 3.633 24 T HA 0.210 4.560 4.350 0.000 0.000 0.441 24 T C -2.649 172.005 174.700 -0.076 0.000 1.224 24 T CA -0.642 61.410 62.100 -0.080 0.000 1.054 24 T CB -0.232 68.603 68.868 -0.056 0.000 1.388 24 T HN 0.530 nan 8.240 nan 0.000 0.430 25 D N 2.160 122.547 120.400 -0.022 0.000 2.193 25 D HA 0.652 5.292 4.640 0.000 0.000 0.249 25 D C -0.041 176.342 176.300 0.138 0.000 1.034 25 D CA -0.060 53.981 54.000 0.069 0.000 0.902 25 D CB 1.933 42.772 40.800 0.064 0.000 1.182 25 D HN 0.695 nan 8.370 nan 0.000 0.436 26 V N 0.010 120.027 119.914 0.171 0.000 2.777 26 V HA 0.525 4.645 4.120 0.000 0.000 0.306 26 V C -2.985 173.021 176.094 -0.147 0.000 1.112 26 V CA -2.407 59.915 62.300 0.037 0.000 0.917 26 V CB 2.416 34.205 31.823 -0.058 0.000 1.018 26 V HN 0.266 nan 8.190 nan 0.000 0.426 27 P HA 0.205 nan 4.420 nan 0.000 0.261 27 P C -0.090 176.969 177.300 -0.402 0.000 1.173 27 P CA 0.791 63.394 63.100 -0.829 0.000 0.760 27 P CB 0.451 31.826 31.700 -0.542 0.000 0.783 28 A N 3.500 126.113 122.820 -0.344 0.000 2.388 28 A HA 0.532 4.852 4.320 0.000 0.000 0.257 28 A C 0.280 177.797 177.584 -0.111 0.000 1.095 28 A CA 0.269 52.213 52.037 -0.155 0.000 0.791 28 A CB -0.063 18.895 19.000 -0.069 0.000 1.029 28 A HN 0.559 nan 8.150 nan 0.000 0.489 29 S N 1.999 117.658 115.700 -0.070 0.000 2.543 29 S HA 0.476 4.946 4.470 0.000 0.000 0.271 29 S C 0.660 175.267 174.600 0.013 0.000 1.148 29 S CA -0.907 57.281 58.200 -0.020 0.000 0.914 29 S CB 1.396 64.594 63.200 -0.004 0.000 1.096 29 S HN 0.632 nan 8.310 nan 0.000 0.471 30 R N 0.845 121.373 120.500 0.047 0.000 2.136 30 R HA -0.123 4.217 4.340 0.000 0.000 0.242 30 R C 1.728 178.098 176.300 0.116 0.000 1.131 30 R CA 2.102 58.244 56.100 0.070 0.000 0.937 30 R CB -1.288 29.056 30.300 0.072 0.000 0.863 30 R HN 0.758 nan 8.270 nan 0.000 0.435 31 F N 1.952 121.879 119.950 -0.039 0.000 2.091 31 F HA -0.232 4.295 4.527 0.000 0.000 0.299 31 F C 2.170 177.929 175.800 -0.069 0.000 1.103 31 F CA 1.655 59.629 58.000 -0.043 0.000 1.228 31 F CB -0.367 38.611 39.000 -0.038 0.000 0.984 31 F HN -0.038 nan 8.300 nan 0.000 0.477 32 K N -0.167 120.131 120.400 -0.170 0.000 2.097 32 K HA -0.232 4.088 4.320 0.000 0.000 0.206 32 K C 2.160 178.575 176.600 -0.308 0.000 1.049 32 K CA 1.597 57.690 56.287 -0.323 0.000 0.933 32 K CB -0.294 32.072 32.500 -0.223 0.000 0.717 32 K HN 0.413 nan 8.250 nan 0.000 0.442 33 E N 0.718 120.790 120.200 -0.214 0.000 2.106 33 E HA -0.189 4.161 4.350 0.000 0.000 0.192 33 E C 1.664 178.139 176.600 -0.207 0.000 0.984 33 E CA 0.921 57.160 56.400 -0.269 0.000 0.806 33 E CB 0.255 29.909 29.700 -0.077 0.000 0.750 33 E HN 0.157 nan 8.360 nan 0.000 0.458 34 E N 0.577 120.723 120.200 -0.091 0.000 2.085 34 E HA -0.195 4.155 4.350 0.000 0.000 0.194 34 E C 2.181 178.725 176.600 -0.093 0.000 0.994 34 E CA 1.019 57.405 56.400 -0.023 0.000 0.801 34 E CB -0.182 29.578 29.700 0.101 0.000 0.743 34 E HN 0.479 nan 8.360 nan 0.000 0.453 35 I N 0.680 121.116 120.570 -0.224 0.000 2.202 35 I HA -0.258 3.912 4.170 0.000 0.000 0.242 35 I C 2.508 178.515 176.117 -0.184 0.000 1.091 35 I CA 0.775 61.936 61.300 -0.231 0.000 1.368 35 I CB -0.393 37.380 38.000 -0.379 0.000 1.058 35 I HN 0.043 nan 8.210 nan 0.000 0.410 36 L N 0.316 121.368 121.223 -0.286 0.000 2.081 36 L HA -0.246 4.094 4.340 0.000 0.000 0.212 36 L C 2.798 179.605 176.870 -0.105 0.000 1.080 36 L CA 1.317 55.972 54.840 -0.307 0.000 0.754 36 L CB -0.650 40.951 42.059 -0.763 0.000 0.893 36 L HN 0.218 nan 8.230 nan 0.000 0.433 37 R N -0.067 120.401 120.500 -0.054 0.000 2.096 37 R HA -0.217 4.123 4.340 0.000 0.000 0.240 37 R C 2.209 178.568 176.300 0.099 0.000 1.139 37 R CA 1.774 57.948 56.100 0.124 0.000 0.952 37 R CB -0.341 30.020 30.300 0.103 0.000 0.854 37 R HN 0.234 nan 8.270 nan 0.000 0.436 38 I N 0.450 121.054 120.570 0.056 0.000 2.202 38 I HA -0.257 3.913 4.170 0.000 0.000 0.242 38 I C 2.103 178.295 176.117 0.124 0.000 1.091 38 I CA 0.953 62.301 61.300 0.080 0.000 1.368 38 I CB -0.439 37.601 38.000 0.066 0.000 1.058 38 I HN 0.124 nan 8.210 nan 0.000 0.410 39 L N 0.402 121.691 121.223 0.111 0.000 2.051 39 L HA -0.269 4.071 4.340 0.000 0.000 0.214 39 L C 2.613 179.604 176.870 0.202 0.000 1.076 39 L CA 2.361 57.315 54.840 0.189 0.000 0.758 39 L CB -1.942 40.163 42.059 0.076 0.000 0.890 39 L HN 0.321 nan 8.230 nan 0.000 0.433 40 A N -0.599 122.314 122.820 0.156 0.000 1.840 40 A HA -0.209 4.111 4.320 0.000 0.000 0.214 40 A C 2.515 180.148 177.584 0.082 0.000 1.198 40 A CA 1.392 53.512 52.037 0.138 0.000 0.608 40 A CB -0.600 18.508 19.000 0.180 0.000 0.839 40 A HN 0.301 nan 8.150 nan 0.000 0.443 41 R N -0.357 120.192 120.500 0.082 0.000 2.113 41 R HA -0.184 4.156 4.340 0.000 0.000 0.244 41 R C 1.354 177.660 176.300 0.009 0.000 1.142 41 R CA 1.824 57.952 56.100 0.046 0.000 0.953 41 R CB -0.232 30.101 30.300 0.055 0.000 0.860 41 R HN 0.413 nan 8.270 nan 0.000 0.438 42 E N -0.630 119.582 120.200 0.021 0.000 2.516 42 E HA -0.011 4.339 4.350 0.000 0.000 0.199 42 E C 0.834 177.256 176.600 -0.296 0.000 1.069 42 E CA 0.855 57.205 56.400 -0.085 0.000 0.876 42 E CB 0.106 29.829 29.700 0.038 0.000 0.843 42 E HN 0.656 nan 8.360 nan 0.000 0.530 43 G N 0.839 109.547 108.800 -0.154 0.000 2.176 43 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 43 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 43 G C 0.520 175.298 174.900 -0.204 0.000 1.024 43 G CA 0.348 45.347 45.100 -0.169 0.000 0.755 43 G HN 0.290 nan 8.290 nan 0.000 0.507 44 F N 0.184 120.144 119.950 0.016 0.000 2.569 44 F HA 0.376 4.903 4.527 -0.000 0.000 0.295 44 F C 1.677 177.454 175.800 -0.038 0.000 1.115 44 F CA 0.772 58.768 58.000 -0.006 0.000 1.450 44 F CB 0.277 39.272 39.000 -0.008 0.000 1.107 44 F HN 0.467 nan 8.300 nan 0.000 0.563 45 I N -4.115 116.546 120.570 0.153 0.000 2.656 45 I HA 0.338 4.508 4.170 0.000 0.000 0.292 45 I C 0.730 176.906 176.117 0.098 0.000 1.144 45 I CA -0.958 60.399 61.300 0.094 0.000 1.038 45 I CB 2.128 40.191 38.000 0.105 0.000 1.244 45 I HN -0.266 nan 8.210 nan 0.000 0.420 46 K N 3.143 123.599 120.400 0.094 0.000 2.173 46 K HA 0.055 4.375 4.320 0.000 0.000 0.207 46 K C 0.841 177.508 176.600 0.111 0.000 1.046 46 K CA 1.583 57.925 56.287 0.092 0.000 0.929 46 K CB -0.236 32.331 32.500 0.110 0.000 0.720 46 K HN 1.042 nan 8.250 nan 0.000 0.453 47 G N -0.828 108.088 108.800 0.194 0.000 2.362 47 G HA2 0.180 4.140 3.960 0.000 0.000 0.288 47 G HA3 0.180 4.140 3.960 0.000 0.000 0.288 47 G C -1.914 173.208 174.900 0.371 0.000 1.305 47 G CA -0.521 44.708 45.100 0.215 0.000 0.910 47 G HN 0.194 nan 8.290 nan 0.000 0.518 48 Y N -1.128 119.293 120.300 0.202 0.000 2.670 48 Y HA 0.860 5.410 4.550 -0.000 0.000 0.334 48 Y C -0.843 175.172 175.900 0.192 0.000 1.185 48 Y CA -0.546 57.672 58.100 0.196 0.000 1.053 48 Y CB 1.546 40.045 38.460 0.065 0.000 1.298 48 Y HN 1.110 nan 8.280 nan 0.000 0.459 49 E N 0.656 120.948 120.200 0.154 0.000 2.363 49 E HA 0.463 4.813 4.350 0.000 0.000 0.281 49 E C -1.673 175.033 176.600 0.177 0.000 0.953 49 E CA -1.269 55.150 56.400 0.031 0.000 0.778 49 E CB 1.795 31.541 29.700 0.077 0.000 1.220 49 E HN 0.744 nan 8.360 nan 0.000 0.431 50 R N 0.933 121.520 120.500 0.144 0.000 2.679 50 R HA 0.444 4.784 4.340 0.000 0.000 0.268 50 R C -0.508 175.866 176.300 0.122 0.000 1.044 50 R CA 0.006 56.195 56.100 0.149 0.000 1.105 50 R CB 0.807 31.176 30.300 0.115 0.000 0.989 50 R HN 0.391 nan 8.270 nan 0.000 0.447 51 V N 1.431 121.425 119.914 0.132 0.000 3.204 51 V HA 0.130 4.250 4.120 0.000 0.000 0.298 51 V C -1.514 174.656 176.094 0.127 0.000 1.328 51 V CA -0.859 61.507 62.300 0.110 0.000 1.035 51 V CB 2.852 34.734 31.823 0.098 0.000 1.095 51 V HN 0.707 nan 8.190 nan 0.000 0.442 52 D N 1.092 121.542 120.400 0.083 0.000 2.425 52 D HA 0.596 5.236 4.640 0.000 0.000 0.240 52 D C -0.905 175.400 176.300 0.008 0.000 1.080 52 D CA 0.016 54.067 54.000 0.085 0.000 0.836 52 D CB 1.960 42.798 40.800 0.063 0.000 1.125 52 D HN 0.231 nan 8.370 nan 0.000 0.525 53 V N 3.185 123.070 119.914 -0.048 0.000 2.347 53 V HA 0.194 4.314 4.120 0.000 0.000 0.280 53 V C 0.423 176.447 176.094 -0.118 0.000 1.021 53 V CA -0.491 61.668 62.300 -0.235 0.000 0.847 53 V CB 1.405 32.776 31.823 -0.754 0.000 0.990 53 V HN 0.787 nan 8.190 nan 0.000 0.444 54 D N 4.347 124.703 120.400 -0.073 0.000 3.059 54 D HA -0.205 4.435 4.640 0.000 0.000 0.220 54 D C 1.173 177.482 176.300 0.015 0.000 1.169 54 D CA 2.220 56.204 54.000 -0.026 0.000 0.902 54 D CB -1.055 39.729 40.800 -0.027 0.000 1.116 54 D HN 1.334 nan 8.370 nan 0.000 0.417 55 G N -1.503 107.313 108.800 0.027 0.000 2.254 55 G HA2 -0.294 3.666 3.960 0.000 0.000 0.225 55 G HA3 -0.294 3.666 3.960 0.000 0.000 0.225 55 G C 0.245 175.193 174.900 0.080 0.000 1.003 55 G CA 0.354 45.481 45.100 0.045 0.000 0.622 55 G HN 0.518 nan 8.290 nan 0.000 0.507 56 K N 2.107 122.587 120.400 0.132 0.000 2.110 56 K HA 0.593 4.913 4.320 0.000 0.000 0.263 56 K C -2.266 174.513 176.600 0.299 0.000 0.975 56 K CA -2.210 54.192 56.287 0.191 0.000 0.895 56 K CB 1.478 34.114 32.500 0.228 0.000 1.060 56 K HN 0.110 nan 8.250 nan 0.000 0.448 57 P HA 0.018 nan 4.420 nan 0.000 0.267 57 P C -1.172 176.188 177.300 0.100 0.000 1.205 57 P CA 0.254 63.441 63.100 0.145 0.000 0.765 57 P CB 0.355 32.079 31.700 0.040 0.000 0.828 58 Y N 1.044 121.355 120.300 0.019 0.000 2.644 58 Y HA 0.489 5.039 4.550 0.000 0.000 0.338 58 Y C 0.051 175.968 175.900 0.028 0.000 1.119 58 Y CA -0.961 57.145 58.100 0.010 0.000 1.060 58 Y CB 1.739 40.198 38.460 -0.001 0.000 1.294 58 Y HN 0.113 nan 8.280 nan 0.000 0.472 59 L N 2.971 124.288 121.223 0.157 0.000 2.342 59 L HA 0.532 4.872 4.340 0.000 0.000 0.276 59 L C -0.474 176.459 176.870 0.105 0.000 0.997 59 L CA -0.955 53.970 54.840 0.141 0.000 0.838 59 L CB 1.167 43.254 42.059 0.046 0.000 1.224 59 L HN 0.406 nan 8.230 nan 0.000 0.416 60 R N 2.316 122.866 120.500 0.084 0.000 2.442 60 R HA 0.327 4.667 4.340 0.000 0.000 0.291 60 R C -0.685 175.518 176.300 -0.163 0.000 1.069 60 R CA -0.315 55.715 56.100 -0.117 0.000 1.022 60 R CB 1.414 31.576 30.300 -0.230 0.000 0.976 60 R HN 0.279 nan 8.270 nan 0.000 0.443 61 V N 5.867 125.635 119.914 -0.244 0.000 2.334 61 V HA 0.199 4.319 4.120 0.000 0.000 0.281 61 V C -0.637 175.294 176.094 -0.272 0.000 1.016 61 V CA -0.796 61.422 62.300 -0.137 0.000 0.832 61 V CB 0.888 32.667 31.823 -0.072 0.000 0.999 61 V HN 0.525 nan 8.190 nan 0.000 0.439 62 Y N 5.161 125.512 120.300 0.084 0.000 2.539 62 Y HA 0.371 4.921 4.550 -0.000 0.000 0.352 62 Y C 0.255 176.170 175.900 0.026 0.000 1.004 62 Y CA -0.651 57.485 58.100 0.059 0.000 1.278 62 Y CB 0.457 38.949 38.460 0.053 0.000 1.136 62 Y HN 0.397 nan 8.280 nan 0.000 0.528 63 L N 3.966 125.247 121.223 0.097 0.000 2.452 63 L HA 0.248 4.588 4.340 0.000 0.000 0.267 63 L C 0.082 176.868 176.870 -0.140 0.000 1.188 63 L CA -0.462 54.338 54.840 -0.066 0.000 0.821 63 L CB 0.453 42.476 42.059 -0.060 0.000 1.102 63 L HN 0.524 nan 8.230 nan 0.000 0.470 64 K N 1.184 121.312 120.400 -0.454 0.000 2.427 64 K HA 0.597 4.917 4.320 0.000 0.000 0.252 64 K C -1.768 174.435 176.600 -0.662 0.000 0.931 64 K CA -0.551 55.533 56.287 -0.337 0.000 0.793 64 K CB 1.407 33.843 32.500 -0.106 0.000 1.211 64 K HN 0.364 nan 8.250 nan 0.000 0.426 65 Y N 0.011 120.371 120.300 0.099 0.000 2.638 65 Y HA 0.489 5.039 4.550 0.000 0.000 0.339 65 Y C 0.813 176.767 175.900 0.090 0.000 1.084 65 Y CA -0.850 57.317 58.100 0.111 0.000 1.068 65 Y CB 1.535 40.115 38.460 0.202 0.000 1.294 65 Y HN 0.729 nan 8.280 nan 0.000 0.480 66 G N 0.665 109.618 108.800 0.255 0.000 2.516 66 G HA2 0.473 4.433 3.960 0.000 0.000 0.276 66 G HA3 0.473 4.433 3.960 0.000 0.000 0.276 66 G C -2.516 172.469 174.900 0.143 0.000 1.390 66 G CA -1.120 44.075 45.100 0.160 0.000 1.050 66 G HN 0.410 nan 8.290 nan 0.000 0.519 67 P HA 0.288 nan 4.420 nan 0.000 0.281 67 P C -0.371 176.950 177.300 0.034 0.000 1.281 67 P CA -0.779 62.357 63.100 0.060 0.000 0.811 67 P CB 1.277 33.004 31.700 0.046 0.000 1.154 68 R N 0.467 120.968 120.500 0.003 0.000 2.734 68 R HA 0.124 4.464 4.340 0.000 0.000 0.266 68 R C 0.481 176.775 176.300 -0.010 0.000 1.044 68 R CA 0.263 56.346 56.100 -0.028 0.000 1.128 68 R CB 0.394 30.671 30.300 -0.039 0.000 1.010 68 R HN 0.454 nan 8.270 nan 0.000 0.461 69 R N 1.121 121.610 120.500 -0.018 0.000 2.943 69 R HA 0.292 4.632 4.340 0.000 0.000 0.246 69 R C -0.476 175.821 176.300 -0.006 0.000 1.201 69 R CA -1.035 55.064 56.100 -0.001 0.000 1.056 69 R CB 1.018 31.324 30.300 0.009 0.000 1.243 69 R HN 0.553 nan 8.270 nan 0.000 0.498 70 Q N -0.041 119.761 119.800 0.003 0.000 2.169 70 Q HA 0.388 4.728 4.340 0.000 0.000 0.234 70 Q C 0.541 176.542 176.000 0.001 0.000 0.980 70 Q CA -0.097 55.707 55.803 0.001 0.000 0.941 70 Q CB 1.215 29.957 28.738 0.006 0.000 1.199 70 Q HN 0.826 nan 8.270 nan 0.000 0.496 71 G N 1.460 110.260 108.800 0.000 0.000 2.692 71 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 71 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 71 G C -2.206 172.693 174.900 -0.003 0.000 1.340 71 G CA -0.505 44.596 45.100 0.001 0.000 0.896 71 G HN 0.566 nan 8.290 nan 0.000 0.570 72 P HA 0.342 nan 4.420 nan 0.000 0.269 72 P C -0.029 177.268 177.300 -0.004 0.000 1.215 72 P CA 1.048 64.146 63.100 -0.003 0.000 0.780 72 P CB 0.588 32.288 31.700 0.001 0.000 0.898 73 D N 1.823 122.216 120.400 -0.012 0.000 3.357 73 D HA -0.106 4.534 4.640 0.000 0.000 0.238 73 D C -1.458 174.826 176.300 -0.027 0.000 1.126 73 D CA 0.029 54.019 54.000 -0.017 0.000 0.984 73 D CB -0.638 40.163 40.800 0.002 0.000 0.925 73 D HN 0.309 nan 8.370 nan 0.000 0.414 74 P HA -0.058 nan 4.420 nan 0.000 0.249 74 P C 0.379 177.618 177.300 -0.102 0.000 1.241 74 P CA 0.028 63.092 63.100 -0.060 0.000 0.781 74 P CB 0.131 31.791 31.700 -0.065 0.000 1.088 75 R N 1.572 121.997 120.500 -0.125 0.000 2.502 75 R HA 0.110 4.450 4.340 0.000 0.000 0.292 75 R C -2.023 174.215 176.300 -0.102 0.000 0.998 75 R CA -1.261 54.700 56.100 -0.231 0.000 1.056 75 R CB -0.486 29.711 30.300 -0.172 0.000 0.939 75 R HN 0.161 nan 8.270 nan 0.000 0.411 76 P HA -0.110 nan 4.420 nan 0.000 0.267 76 P C -0.560 176.869 177.300 0.216 0.000 1.200 76 P CA 0.098 63.236 63.100 0.063 0.000 0.772 76 P CB 0.492 32.248 31.700 0.094 0.000 0.855 77 E N 2.440 122.736 120.200 0.160 0.000 2.373 77 E HA -0.006 4.344 4.350 0.000 0.000 0.267 77 E C -0.211 176.452 176.600 0.104 0.000 1.032 77 E CA -0.496 55.976 56.400 0.120 0.000 0.889 77 E CB 0.418 30.180 29.700 0.104 0.000 0.984 77 E HN 0.316 nan 8.360 nan 0.000 0.425 78 Q N 2.183 121.948 119.800 -0.058 0.000 2.368 78 Q HA 0.066 4.406 4.340 0.000 0.000 0.237 78 Q C 0.820 176.662 176.000 -0.263 0.000 0.987 78 Q CA -0.104 55.631 55.803 -0.114 0.000 0.896 78 Q CB 1.676 30.294 28.738 -0.201 0.000 1.241 78 Q HN 0.518 nan 8.270 nan 0.000 0.485 79 V N 0.823 120.680 119.914 -0.094 0.000 2.825 79 V HA 0.021 4.141 4.120 0.000 0.000 0.246 79 V C 1.096 177.331 176.094 0.234 0.000 1.068 79 V CA 0.850 63.193 62.300 0.071 0.000 1.088 79 V CB 0.189 32.049 31.823 0.060 0.000 0.733 79 V HN 0.576 nan 8.190 nan 0.000 0.468 80 I N 0.780 121.387 120.570 0.061 0.000 2.317 80 I HA 0.222 4.392 4.170 0.000 0.000 0.286 80 I C 1.040 177.140 176.117 -0.028 0.000 1.119 80 I CA -0.204 61.114 61.300 0.031 0.000 1.228 80 I CB 0.489 38.409 38.000 -0.134 0.000 1.476 80 I HN 0.292 nan 8.210 nan 0.000 0.514 81 H N 1.901 120.992 119.070 0.035 0.000 2.495 81 H HA 0.007 4.563 4.556 -0.000 0.000 0.287 81 H C 0.358 175.577 175.328 -0.180 0.000 1.033 81 H CA 0.999 57.063 56.048 0.028 0.000 1.307 81 H CB -0.095 29.806 29.762 0.232 0.000 1.401 81 H HN 0.559 nan 8.280 nan 0.000 0.555 82 H N -1.306 117.508 119.070 -0.427 0.000 2.990 82 H HA 0.508 5.064 4.556 -0.000 0.000 0.343 82 H C -1.543 173.390 175.328 -0.657 0.000 1.270 82 H CA -1.106 54.449 56.048 -0.821 0.000 1.118 82 H CB 1.824 30.339 29.762 -2.078 0.000 1.861 82 H HN 0.044 nan 8.280 nan 0.000 0.544 83 I N 2.680 122.634 120.570 -1.028 0.000 2.552 83 I HA 0.136 4.306 4.170 0.000 0.000 0.247 83 I C -2.029 173.712 176.117 -0.626 0.000 1.430 83 I CA -0.142 60.770 61.300 -0.646 0.000 1.353 83 I CB -0.081 37.642 38.000 -0.462 0.000 1.733 83 I HN 0.544 nan 8.210 nan 0.000 0.402 84 R N 6.486 126.667 120.500 -0.531 0.000 2.494 84 R HA 0.546 4.886 4.340 0.000 0.000 0.305 84 R C -0.560 175.644 176.300 -0.160 0.000 0.959 84 R CA -0.752 55.152 56.100 -0.327 0.000 0.864 84 R CB 2.117 32.280 30.300 -0.229 0.000 1.159 84 R HN 0.614 nan 8.270 nan 0.000 0.446 85 R N 3.712 124.130 120.500 -0.136 0.000 2.594 85 R HA 0.148 4.488 4.340 0.000 0.000 0.272 85 R C 0.605 176.870 176.300 -0.059 0.000 1.074 85 R CA 0.347 56.391 56.100 -0.093 0.000 1.105 85 R CB 0.737 30.985 30.300 -0.086 0.000 1.008 85 R HN 0.661 nan 8.270 nan 0.000 0.472 86 I N -0.267 120.275 120.570 -0.046 0.000 3.809 86 I HA -0.021 4.149 4.170 0.000 0.000 0.245 86 I C 0.692 176.776 176.117 -0.055 0.000 1.119 86 I CA -0.003 61.276 61.300 -0.036 0.000 1.597 86 I CB -0.127 37.862 38.000 -0.019 0.000 1.605 86 I HN 0.442 nan 8.210 nan 0.000 0.441 87 S N 2.322 117.980 115.700 -0.070 0.000 2.549 87 S HA 0.203 4.673 4.470 0.000 0.000 0.283 87 S C -0.571 173.985 174.600 -0.074 0.000 1.320 87 S CA 0.130 58.264 58.200 -0.111 0.000 1.058 87 S CB -0.066 63.046 63.200 -0.146 0.000 0.882 87 S HN 0.155 nan 8.310 nan 0.000 0.498 88 K N 3.995 124.350 120.400 -0.076 0.000 2.532 88 K HA 0.461 4.781 4.320 0.000 0.000 0.265 88 K C -3.017 173.557 176.600 -0.045 0.000 0.948 88 K CA -2.276 53.982 56.287 -0.048 0.000 0.842 88 K CB 1.523 33.998 32.500 -0.042 0.000 1.392 88 K HN 0.356 nan 8.250 nan 0.000 0.436 89 P HA -0.095 nan 4.420 nan 0.000 0.266 89 P C 0.351 177.640 177.300 -0.019 0.000 1.193 89 P CA 0.771 63.860 63.100 -0.017 0.000 0.770 89 P CB 0.178 31.872 31.700 -0.009 0.000 0.836 90 G N 2.401 111.193 108.800 -0.012 0.000 2.359 90 G HA2 -0.244 3.716 3.960 0.000 0.000 0.298 90 G HA3 -0.244 3.716 3.960 0.000 0.000 0.298 90 G C 0.321 175.209 174.900 -0.019 0.000 1.030 90 G CA 0.093 45.187 45.100 -0.010 0.000 1.149 90 G HN 0.738 nan 8.290 nan 0.000 0.512 91 R N -1.644 118.838 120.500 -0.030 0.000 1.993 91 R HA -0.043 4.297 4.340 0.000 0.000 0.173 91 R C 0.401 176.645 176.300 -0.094 0.000 0.858 91 R CA -0.344 55.728 56.100 -0.046 0.000 0.673 91 R CB -0.972 29.305 30.300 -0.038 0.000 1.440 91 R HN 0.510 nan 8.270 nan 0.000 0.318 92 R N -0.361 120.064 120.500 -0.125 0.000 2.643 92 R HA 0.408 4.748 4.340 0.000 0.000 0.270 92 R C -0.079 175.960 176.300 -0.434 0.000 1.061 92 R CA 0.280 56.202 56.100 -0.297 0.000 1.107 92 R CB 0.759 30.892 30.300 -0.278 0.000 0.999 92 R HN 0.056 nan 8.270 nan 0.000 0.460 93 V N 5.277 124.836 119.914 -0.590 0.000 2.447 93 V HA 0.359 4.479 4.120 0.000 0.000 0.292 93 V C -1.283 174.515 176.094 -0.493 0.000 1.021 93 V CA -0.665 61.381 62.300 -0.424 0.000 0.850 93 V CB 0.970 32.682 31.823 -0.186 0.000 1.005 93 V HN 0.631 nan 8.190 nan 0.000 0.426 94 Y N 3.763 124.070 120.300 0.013 0.000 2.468 94 Y HA 0.819 5.369 4.550 0.000 0.000 0.342 94 Y C 0.115 176.023 175.900 0.014 0.000 1.021 94 Y CA -1.291 56.816 58.100 0.013 0.000 1.079 94 Y CB 2.200 40.664 38.460 0.007 0.000 1.226 94 Y HN 0.482 nan 8.280 nan 0.000 0.460 95 V N -0.873 119.147 119.914 0.177 0.000 2.876 95 V HA 0.977 5.097 4.120 0.000 0.000 0.312 95 V C 0.060 176.203 176.094 0.082 0.000 1.085 95 V CA -0.936 61.426 62.300 0.103 0.000 0.945 95 V CB 1.333 33.198 31.823 0.070 0.000 1.017 95 V HN 0.952 nan 8.190 nan 0.000 0.428 96 G N 0.493 109.327 108.800 0.058 0.000 2.599 96 G HA2 0.399 4.359 3.960 0.000 0.000 0.264 96 G HA3 0.399 4.359 3.960 0.000 0.000 0.264 96 G C 0.734 175.656 174.900 0.037 0.000 1.200 96 G CA 0.065 45.189 45.100 0.040 0.000 0.896 96 G HN 1.448 nan 8.290 nan 0.000 0.536 97 V N -0.113 119.818 119.914 0.029 0.000 2.867 97 V HA -0.062 4.058 4.120 0.000 0.000 0.260 97 V C 2.252 178.361 176.094 0.024 0.000 1.099 97 V CA 2.022 64.338 62.300 0.028 0.000 1.122 97 V CB -0.531 31.305 31.823 0.022 0.000 0.708 97 V HN 0.747 nan 8.190 nan 0.000 0.490 98 K N -0.349 120.064 120.400 0.022 0.000 2.400 98 K HA 0.100 4.420 4.320 0.000 0.000 0.194 98 K C 1.435 178.048 176.600 0.021 0.000 1.033 98 K CA 0.780 57.079 56.287 0.019 0.000 1.021 98 K CB 0.166 32.675 32.500 0.015 0.000 0.808 98 K HN 0.553 nan 8.250 nan 0.000 0.505 99 E N 0.748 120.963 120.200 0.026 0.000 2.498 99 E HA 0.132 4.482 4.350 0.000 0.000 0.203 99 E C -0.330 176.289 176.600 0.032 0.000 1.013 99 E CA -0.196 56.221 56.400 0.028 0.000 0.927 99 E CB 0.404 30.124 29.700 0.033 0.000 1.012 99 E HN 0.207 nan 8.360 nan 0.000 0.482 100 I N 5.014 125.604 120.570 0.034 0.000 2.671 100 I HA 0.021 4.191 4.170 0.000 0.000 0.285 100 I C -1.716 174.421 176.117 0.033 0.000 1.148 100 I CA -1.480 59.843 61.300 0.038 0.000 1.386 100 I CB -0.327 37.696 38.000 0.039 0.000 1.406 100 I HN -0.133 nan 8.210 nan 0.000 0.540 101 P HA 0.011 nan 4.420 nan 0.000 0.269 101 P C -0.571 176.747 177.300 0.030 0.000 1.211 101 P CA -0.111 63.007 63.100 0.031 0.000 0.781 101 P CB 0.592 32.315 31.700 0.038 0.000 0.877 102 R N 0.901 121.410 120.500 0.016 0.000 2.332 102 R HA 0.334 4.674 4.340 0.000 0.000 0.306 102 R C -0.562 175.733 176.300 -0.007 0.000 1.117 102 R CA -0.783 55.322 56.100 0.007 0.000 1.108 102 R CB 0.667 30.963 30.300 -0.007 0.000 1.126 102 R HN 0.280 nan 8.270 nan 0.000 0.548 103 V N 3.822 123.748 119.914 0.019 0.000 2.599 103 V HA -0.003 4.117 4.120 0.000 0.000 0.300 103 V C 1.296 177.328 176.094 -0.102 0.000 1.034 103 V CA -0.205 62.100 62.300 0.009 0.000 1.115 103 V CB 0.506 32.411 31.823 0.136 0.000 0.934 103 V HN 0.790 nan 8.190 nan 0.000 0.485 104 R N 3.228 123.553 120.500 -0.293 0.000 3.225 104 R HA -0.207 4.133 4.340 0.000 0.000 0.245 104 R C 0.859 177.012 176.300 -0.244 0.000 0.928 104 R CA 0.597 56.425 56.100 -0.452 0.000 0.632 104 R CB -1.163 28.721 30.300 -0.693 0.000 1.038 104 R HN 0.798 nan 8.270 nan 0.000 0.461 105 R N -1.127 119.273 120.500 -0.166 0.000 3.502 105 R HA -0.288 4.052 4.340 0.000 0.000 0.266 105 R C 1.227 177.482 176.300 -0.074 0.000 1.077 105 R CA 2.151 58.187 56.100 -0.107 0.000 0.718 105 R CB -1.781 28.451 30.300 -0.113 0.000 1.120 105 R HN 0.983 nan 8.270 nan 0.000 0.457 106 G N -1.996 106.771 108.800 -0.055 0.000 2.268 106 G HA2 -0.343 3.617 3.960 0.000 0.000 0.240 106 G HA3 -0.343 3.617 3.960 0.000 0.000 0.240 106 G C 0.730 175.627 174.900 -0.005 0.000 1.010 106 G CA 0.159 45.248 45.100 -0.019 0.000 0.618 106 G HN 0.331 nan 8.290 nan 0.000 0.516 107 L N 1.121 122.324 121.223 -0.034 0.000 2.552 107 L HA 0.386 4.726 4.340 0.000 0.000 0.227 107 L C 1.641 178.565 176.870 0.090 0.000 1.146 107 L CA 0.783 55.621 54.840 -0.003 0.000 0.858 107 L CB -0.417 41.610 42.059 -0.053 0.000 0.969 107 L HN 0.456 nan 8.230 nan 0.000 0.451 108 G N 0.130 108.994 108.800 0.107 0.000 2.685 108 G HA2 0.666 4.626 3.960 0.000 0.000 0.298 108 G HA3 0.666 4.626 3.960 0.000 0.000 0.298 108 G C -0.807 174.254 174.900 0.269 0.000 1.277 108 G CA -0.534 44.751 45.100 0.308 0.000 0.986 108 G HN 0.049 nan 8.290 nan 0.000 0.487 109 I N -2.793 117.978 120.570 0.336 0.000 3.436 109 I HA 0.967 5.137 4.170 0.000 0.000 0.296 109 I C -0.315 175.909 176.117 0.179 0.000 1.143 109 I CA -1.593 59.847 61.300 0.234 0.000 1.009 109 I CB 2.444 40.605 38.000 0.269 0.000 1.301 109 I HN 0.779 nan 8.210 nan 0.000 0.503 110 A N 2.291 125.188 122.820 0.127 0.000 2.456 110 A HA 0.686 5.006 4.320 0.000 0.000 0.288 110 A C -1.052 176.574 177.584 0.070 0.000 1.042 110 A CA -0.400 51.691 52.037 0.091 0.000 0.738 110 A CB 0.866 19.918 19.000 0.088 0.000 1.266 110 A HN 0.633 nan 8.150 nan 0.000 0.407 111 I N 3.960 124.556 120.570 0.044 0.000 2.304 111 I HA 0.310 4.480 4.170 0.000 0.000 0.291 111 I C -0.344 175.805 176.117 0.053 0.000 1.018 111 I CA -0.203 61.122 61.300 0.041 0.000 1.260 111 I CB 0.861 38.863 38.000 0.003 0.000 1.390 111 I HN 0.504 nan 8.210 nan 0.000 0.475 112 L N 4.545 125.810 121.223 0.071 0.000 2.332 112 L HA 0.509 4.849 4.340 0.000 0.000 0.269 112 L C 0.186 177.125 176.870 0.115 0.000 1.016 112 L CA -0.641 54.251 54.840 0.087 0.000 0.809 112 L CB 1.789 43.895 42.059 0.079 0.000 1.280 112 L HN 0.472 nan 8.230 nan 0.000 0.447 113 S N 0.513 116.291 115.700 0.131 0.000 2.669 113 S HA 0.510 4.980 4.470 0.000 0.000 0.315 113 S C -0.357 174.298 174.600 0.091 0.000 1.106 113 S CA -0.538 57.745 58.200 0.139 0.000 1.107 113 S CB 0.610 63.910 63.200 0.166 0.000 0.990 113 S HN 0.736 nan 8.310 nan 0.000 0.471 114 T N 1.067 115.663 114.554 0.069 0.000 2.950 114 T HA 0.443 4.793 4.350 0.000 0.000 0.288 114 T C 1.319 176.034 174.700 0.024 0.000 1.035 114 T CA -0.161 61.967 62.100 0.046 0.000 1.028 114 T CB 1.214 70.109 68.868 0.045 0.000 1.109 114 T HN 0.612 nan 8.240 nan 0.000 0.514 115 S N -0.470 115.235 115.700 0.009 0.000 2.595 115 S HA 0.035 4.505 4.470 0.000 0.000 0.235 115 S C 1.091 175.694 174.600 0.005 0.000 0.974 115 S CA 0.202 58.400 58.200 -0.003 0.000 0.942 115 S CB -0.544 62.648 63.200 -0.013 0.000 0.766 115 S HN 0.739 nan 8.310 nan 0.000 0.536 116 K N 1.029 121.439 120.400 0.017 0.000 2.399 116 K HA 0.390 4.710 4.320 0.000 0.000 0.204 116 K C 0.750 177.368 176.600 0.031 0.000 1.023 116 K CA 0.263 56.562 56.287 0.021 0.000 1.127 116 K CB 0.531 33.045 32.500 0.022 0.000 0.856 116 K HN 0.531 nan 8.250 nan 0.000 0.514 117 G N 0.415 109.237 108.800 0.036 0.000 2.566 117 G HA2 -0.208 3.752 3.960 0.000 0.000 0.599 117 G HA3 -0.208 3.752 3.960 0.000 0.000 0.599 117 G C -0.917 174.029 174.900 0.076 0.000 1.292 117 G CA -1.023 44.109 45.100 0.053 0.000 0.922 117 G HN -0.070 nan 8.290 nan 0.000 0.514 118 V N 1.399 121.374 119.914 0.102 0.000 2.427 118 V HA 0.574 4.694 4.120 0.000 0.000 0.268 118 V C 0.839 176.983 176.094 0.083 0.000 1.046 118 V CA 0.243 62.615 62.300 0.119 0.000 0.970 118 V CB 0.110 32.022 31.823 0.150 0.000 1.001 118 V HN 0.700 nan 8.190 nan 0.000 0.476 119 L N 3.732 125.001 121.223 0.076 0.000 2.303 119 L HA 0.762 5.102 4.340 0.000 0.000 0.256 119 L C 0.357 177.267 176.870 0.066 0.000 1.034 119 L CA -0.885 53.994 54.840 0.065 0.000 0.832 119 L CB 2.199 44.291 42.059 0.056 0.000 1.403 119 L HN 0.574 nan 8.230 nan 0.000 0.419 120 T N -3.926 110.667 114.554 0.066 0.000 2.847 120 T HA 0.133 4.483 4.350 0.000 0.000 0.279 120 T C 0.773 175.512 174.700 0.066 0.000 0.984 120 T CA -0.166 61.978 62.100 0.074 0.000 0.988 120 T CB 1.060 69.979 68.868 0.084 0.000 1.040 120 T HN 0.772 nan 8.240 nan 0.000 0.528 121 D N 1.133 121.575 120.400 0.070 0.000 2.133 121 D HA -0.217 4.423 4.640 0.000 0.000 0.195 121 D C 1.882 178.211 176.300 0.049 0.000 0.997 121 D CA 1.274 55.310 54.000 0.059 0.000 0.840 121 D CB -0.321 40.516 40.800 0.061 0.000 0.947 121 D HN 0.641 nan 8.370 nan 0.000 0.452 122 R N 0.631 121.161 120.500 0.050 0.000 2.073 122 R HA -0.068 4.272 4.340 0.000 0.000 0.234 122 R C 2.581 178.902 176.300 0.037 0.000 1.134 122 R CA 1.420 57.544 56.100 0.039 0.000 0.952 122 R CB -0.264 30.059 30.300 0.037 0.000 0.850 122 R HN 0.360 nan 8.270 nan 0.000 0.433 123 E N 0.579 120.804 120.200 0.041 0.000 2.070 123 E HA -0.230 4.120 4.350 0.000 0.000 0.197 123 E C 2.073 178.694 176.600 0.036 0.000 1.004 123 E CA 1.394 57.816 56.400 0.038 0.000 0.805 123 E CB -0.168 29.558 29.700 0.044 0.000 0.744 123 E HN 0.375 nan 8.360 nan 0.000 0.451 124 A N 1.292 124.137 122.820 0.041 0.000 1.865 124 A HA -0.234 4.086 4.320 0.000 0.000 0.217 124 A C 2.108 179.711 177.584 0.032 0.000 1.191 124 A CA 1.712 53.773 52.037 0.039 0.000 0.623 124 A CB -0.514 18.513 19.000 0.046 0.000 0.826 124 A HN 0.074 nan 8.150 nan 0.000 0.444 125 R N -0.241 120.278 120.500 0.032 0.000 2.091 125 R HA -0.190 4.150 4.340 0.000 0.000 0.238 125 R C 2.330 178.644 176.300 0.022 0.000 1.136 125 R CA 2.057 58.173 56.100 0.026 0.000 0.959 125 R CB -0.254 30.061 30.300 0.025 0.000 0.856 125 R HN 0.646 nan 8.270 nan 0.000 0.437 126 K N 0.308 120.721 120.400 0.023 0.000 1.971 126 K HA -0.155 4.165 4.320 0.000 0.000 0.221 126 K C 1.643 178.254 176.600 0.018 0.000 1.050 126 K CA 1.523 57.822 56.287 0.019 0.000 0.967 126 K CB -0.213 32.299 32.500 0.020 0.000 0.733 126 K HN 0.131 nan 8.250 nan 0.000 0.445 127 L N 1.286 122.522 121.223 0.021 0.000 2.651 127 L HA -0.069 4.271 4.340 0.000 0.000 0.236 127 L C 0.974 177.854 176.870 0.018 0.000 1.173 127 L CA 1.605 56.457 54.840 0.019 0.000 0.843 127 L CB -1.991 40.081 42.059 0.022 0.000 0.964 127 L HN 0.774 nan 8.230 nan 0.000 0.454 128 G N 1.157 109.968 108.800 0.018 0.000 2.393 128 G HA2 -0.199 3.761 3.960 0.000 0.000 0.299 128 G HA3 -0.199 3.761 3.960 0.000 0.000 0.299 128 G C 0.211 175.121 174.900 0.018 0.000 0.990 128 G CA 0.627 45.738 45.100 0.017 0.000 1.118 128 G HN 0.444 nan 8.290 nan 0.000 0.513 129 V N -2.625 117.302 119.914 0.022 0.000 3.160 129 V HA 1.082 5.202 4.120 0.000 0.000 0.310 129 V C 0.559 176.671 176.094 0.031 0.000 1.181 129 V CA -0.056 62.257 62.300 0.023 0.000 1.047 129 V CB 1.854 33.691 31.823 0.022 0.000 1.068 129 V HN 1.375 nan 8.190 nan 0.000 0.441 130 G N -1.226 107.594 108.800 0.033 0.000 3.211 130 G HA2 1.010 4.970 3.960 0.000 0.000 0.262 130 G HA3 1.010 4.970 3.960 0.000 0.000 0.262 130 G C -0.109 174.828 174.900 0.061 0.000 1.352 130 G CA -0.436 44.694 45.100 0.049 0.000 1.004 130 G HN 2.178 nan 8.290 nan 0.000 0.559 131 G N -1.559 107.299 108.800 0.096 0.000 2.368 131 G HA2 0.346 4.306 3.960 0.000 0.000 0.302 131 G HA3 0.346 4.306 3.960 0.000 0.000 0.302 131 G C -0.875 174.158 174.900 0.222 0.000 1.329 131 G CA -0.313 44.871 45.100 0.141 0.000 0.935 131 G HN 0.739 nan 8.290 nan 0.000 0.590 132 E N -0.650 119.753 120.200 0.338 0.000 2.765 132 E HA 0.038 4.388 4.350 0.000 0.000 0.256 132 E C 0.301 176.953 176.600 0.087 0.000 0.935 132 E CA -0.034 56.496 56.400 0.217 0.000 0.954 132 E CB 0.283 30.100 29.700 0.195 0.000 0.908 132 E HN 0.443 nan 8.360 nan 0.000 0.500 133 L N 7.312 128.538 121.223 0.006 0.000 2.422 133 L HA 0.131 4.471 4.340 0.000 0.000 0.256 133 L C 0.984 177.858 176.870 0.006 0.000 1.202 133 L CA -0.307 54.543 54.840 0.017 0.000 1.119 133 L CB 0.013 42.073 42.059 0.003 0.000 1.383 133 L HN 0.818 nan 8.230 nan 0.000 0.411 134 I N 1.498 122.092 120.570 0.040 0.000 2.091 134 I HA -0.369 3.801 4.170 0.000 0.000 0.240 134 I C 1.194 177.302 176.117 -0.016 0.000 1.046 134 I CA 1.752 63.072 61.300 0.034 0.000 1.306 134 I CB -0.279 37.759 38.000 0.062 0.000 1.018 134 I HN 0.710 nan 8.210 nan 0.000 0.404 135 C N -2.609 116.679 119.300 -0.020 0.000 3.254 135 C HA 0.665 5.125 4.460 0.000 0.000 0.374 135 C C -0.913 174.070 174.990 -0.012 0.000 1.710 135 C CA -0.955 58.038 59.018 -0.042 0.000 1.149 135 C CB 1.411 29.092 27.740 -0.098 0.000 2.019 135 C HN 0.444 nan 8.230 nan 0.000 0.427 136 E N 0.503 120.689 120.200 -0.024 0.000 2.278 136 E HA 0.677 5.027 4.350 0.000 0.000 0.272 136 E C -1.953 174.625 176.600 -0.037 0.000 0.890 136 E CA -0.376 56.054 56.400 0.049 0.000 0.770 136 E CB 2.302 32.089 29.700 0.144 0.000 1.212 136 E HN 0.750 nan 8.360 nan 0.000 0.415 137 V N 5.668 125.556 119.914 -0.042 0.000 2.789 137 V HA 0.685 4.805 4.120 0.000 0.000 0.311 137 V C -0.504 175.574 176.094 -0.027 0.000 1.073 137 V CA -0.546 61.583 62.300 -0.285 0.000 0.921 137 V CB 1.470 32.916 31.823 -0.629 0.000 1.009 137 V HN 0.765 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.258 121.300 -0.069 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.427 57.345 0.137 0.000 1.226 138 W CB 0.000 29.501 29.460 0.068 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535