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 3gez_1_A DATA FIRST_RESID 6 DATA SEQUENCE ENRIQIMSTI AKIYRAMSRE LNRRLGELNL SYLDFLVLRA TSDGPKTMAY DATA SEQUENCE LANRYFVTQS AITASVDKLE EMGLVVRVRD REDRRKILIE ITEKGLETFN DATA SEQUENCE KGIEIYKKLA NEVTGDLSED EVILVLDKIS KILKRIEEIS Q 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.603 176.600 0.005 0.000 1.382 6 E CA 0.000 56.403 56.400 0.005 0.000 0.976 6 E CB 0.000 29.702 29.700 0.004 0.000 0.812 7 N N 0.679 119.382 118.700 0.005 0.000 2.120 7 N HA -0.092 4.656 4.740 0.013 0.000 0.188 7 N C 1.263 176.777 175.510 0.007 0.000 1.024 7 N CA 1.349 54.402 53.050 0.006 0.000 0.852 7 N CB -0.217 38.273 38.487 0.006 0.000 1.003 7 N HN 0.360 nan 8.380 nan 0.000 0.424 8 R N 0.478 120.982 120.500 0.005 0.000 2.120 8 R HA 0.082 4.430 4.340 0.013 0.000 0.234 8 R C 2.199 178.502 176.300 0.006 0.000 1.123 8 R CA 0.641 56.744 56.100 0.005 0.000 0.975 8 R CB -0.173 30.129 30.300 0.003 0.000 0.866 8 R HN 0.253 nan 8.270 nan 0.000 0.446 9 I N 0.406 120.980 120.570 0.006 0.000 2.286 9 I HA -0.245 3.932 4.170 0.013 0.000 0.245 9 I C 2.457 178.579 176.117 0.010 0.000 1.104 9 I CA 1.198 62.502 61.300 0.007 0.000 1.397 9 I CB -0.142 37.862 38.000 0.006 0.000 1.072 9 I HN 0.251 nan 8.210 nan 0.000 0.417 10 Q N 0.501 120.307 119.800 0.010 0.000 2.224 10 Q HA -0.153 4.195 4.340 0.013 0.000 0.203 10 Q C 2.289 178.298 176.000 0.015 0.000 0.970 10 Q CA 1.153 56.963 55.803 0.012 0.000 0.865 10 Q CB 0.157 28.902 28.738 0.011 0.000 0.922 10 Q HN 0.553 nan 8.270 nan 0.000 0.445 11 I N 0.001 120.579 120.570 0.014 0.000 2.252 11 I HA -0.273 3.905 4.170 0.013 0.000 0.245 11 I C 2.001 178.130 176.117 0.020 0.000 1.102 11 I CA 0.730 62.039 61.300 0.017 0.000 1.385 11 I CB -0.095 37.913 38.000 0.014 0.000 1.064 11 I HN 0.305 nan 8.210 nan 0.000 0.414 12 M N -0.420 119.189 119.600 0.016 0.000 2.200 12 M HA -0.127 4.361 4.480 0.013 0.000 0.265 12 M C 2.518 178.832 176.300 0.024 0.000 1.066 12 M CA 1.376 56.686 55.300 0.016 0.000 1.127 12 M CB -1.580 31.025 32.600 0.008 0.000 1.379 12 M HN 0.126 nan 8.290 nan 0.000 0.420 13 S N -0.055 115.659 115.700 0.023 0.000 2.383 13 S HA -0.104 4.374 4.470 0.013 0.000 0.227 13 S C 1.920 176.541 174.600 0.036 0.000 1.026 13 S CA 1.811 60.028 58.200 0.028 0.000 0.981 13 S CB -0.131 63.083 63.200 0.022 0.000 0.818 13 S HN 0.512 nan 8.310 nan 0.000 0.472 14 T N 2.130 116.703 114.554 0.032 0.000 2.857 14 T HA 0.129 4.487 4.350 0.013 0.000 0.266 14 T C 1.692 176.421 174.700 0.049 0.000 1.048 14 T CA 1.121 63.242 62.100 0.034 0.000 1.139 14 T CB -0.267 68.617 68.868 0.027 0.000 0.874 14 T HN 0.369 nan 8.240 nan 0.000 0.455 15 I N 1.339 121.940 120.570 0.052 0.000 2.226 15 I HA -0.208 3.970 4.170 0.013 0.000 0.245 15 I C 2.864 179.044 176.117 0.105 0.000 1.100 15 I CA 1.086 62.428 61.300 0.071 0.000 1.374 15 I CB -0.404 37.629 38.000 0.054 0.000 1.057 15 I HN 0.208 nan 8.210 nan 0.000 0.413 16 A N 0.816 123.690 122.820 0.090 0.000 1.877 16 A HA -0.216 4.112 4.320 0.013 0.000 0.216 16 A C 2.307 179.983 177.584 0.152 0.000 1.186 16 A CA 1.567 53.678 52.037 0.124 0.000 0.620 16 A CB -0.424 18.625 19.000 0.083 0.000 0.822 16 A HN 0.307 nan 8.150 nan 0.000 0.443 17 K N -0.450 120.007 120.400 0.093 0.000 2.097 17 K HA -0.044 4.284 4.320 0.013 0.000 0.206 17 K C 1.815 178.448 176.600 0.055 0.000 1.049 17 K CA 1.430 57.757 56.287 0.066 0.000 0.933 17 K CB -0.373 32.150 32.500 0.039 0.000 0.717 17 K HN 0.532 nan 8.250 nan 0.000 0.442 18 I N 0.177 120.787 120.570 0.066 0.000 2.179 18 I HA -0.317 3.861 4.170 0.013 0.000 0.242 18 I C 2.424 178.567 176.117 0.044 0.000 1.088 18 I CA 1.307 62.633 61.300 0.043 0.000 1.357 18 I CB -0.329 37.705 38.000 0.057 0.000 1.051 18 I HN 0.146 nan 8.210 nan 0.000 0.409 19 Y N 2.082 122.392 120.300 0.017 0.000 2.128 19 Y HA -0.272 4.286 4.550 0.013 0.000 0.284 19 Y C 2.704 178.607 175.900 0.006 0.000 1.154 19 Y CA 1.601 59.719 58.100 0.031 0.000 1.149 19 Y CB -0.288 38.218 38.460 0.078 0.000 0.976 19 Y HN -0.023 nan 8.280 nan 0.000 0.505 20 R N 0.024 120.502 120.500 -0.038 0.000 2.081 20 R HA -0.155 4.193 4.340 0.013 0.000 0.235 20 R C 2.549 178.729 176.300 -0.200 0.000 1.131 20 R CA 1.288 57.313 56.100 -0.126 0.000 0.960 20 R CB -0.729 29.590 30.300 0.033 0.000 0.856 20 R HN 0.461 nan 8.270 nan 0.000 0.436 21 A N 0.942 123.677 122.820 -0.141 0.000 1.898 21 A HA -0.117 4.211 4.320 0.013 0.000 0.216 21 A C 2.146 179.599 177.584 -0.219 0.000 1.181 21 A CA 1.127 53.078 52.037 -0.143 0.000 0.620 21 A CB -0.255 18.689 19.000 -0.092 0.000 0.819 21 A HN 0.106 nan 8.150 nan 0.000 0.442 22 M N 0.082 119.518 119.600 -0.273 0.000 2.175 22 M HA -0.077 4.411 4.480 0.013 0.000 0.264 22 M C 2.316 178.307 176.300 -0.515 0.000 1.063 22 M CA 1.539 56.624 55.300 -0.358 0.000 1.119 22 M CB -1.419 30.987 32.600 -0.325 0.000 1.377 22 M HN 0.432 nan 8.290 nan 0.000 0.415 23 S N -0.033 115.288 115.700 -0.632 0.000 2.356 23 S HA -0.153 4.325 4.470 0.013 0.000 0.223 23 S C 1.954 176.317 174.600 -0.395 0.000 1.032 23 S CA 1.280 59.069 58.200 -0.685 0.000 1.005 23 S CB -0.341 62.487 63.200 -0.620 0.000 0.867 23 S HN 0.434 nan 8.310 nan 0.000 0.449 24 R N 1.106 121.440 120.500 -0.277 0.000 2.070 24 R HA -0.149 4.199 4.340 0.013 0.000 0.233 24 R C 2.275 178.468 176.300 -0.178 0.000 1.137 24 R CA 1.779 57.774 56.100 -0.174 0.000 0.945 24 R CB -0.310 29.912 30.300 -0.129 0.000 0.845 24 R HN 0.252 nan 8.270 nan 0.000 0.430 25 E N 0.673 120.748 120.200 -0.209 0.000 2.106 25 E HA -0.125 4.233 4.350 0.013 0.000 0.192 25 E C 2.050 178.517 176.600 -0.221 0.000 0.984 25 E CA 1.164 57.449 56.400 -0.192 0.000 0.806 25 E CB -0.241 29.343 29.700 -0.194 0.000 0.750 25 E HN 0.398 nan 8.360 nan 0.000 0.458 26 L N 0.149 121.184 121.223 -0.313 0.000 2.046 26 L HA -0.166 4.182 4.340 0.013 0.000 0.208 26 L C 2.070 178.826 176.870 -0.190 0.000 1.077 26 L CA 1.493 56.140 54.840 -0.322 0.000 0.747 26 L CB -0.388 41.357 42.059 -0.523 0.000 0.896 26 L HN 0.197 nan 8.230 nan 0.000 0.432 27 N N -0.646 117.963 118.700 -0.152 0.000 2.166 27 N HA -0.198 4.550 4.740 0.013 0.000 0.186 27 N C 1.942 177.421 175.510 -0.053 0.000 1.019 27 N CA 0.855 53.879 53.050 -0.043 0.000 0.856 27 N CB -0.052 38.424 38.487 -0.019 0.000 0.993 27 N HN 0.169 nan 8.380 nan 0.000 0.426 28 R N 1.125 121.575 120.500 -0.083 0.000 2.062 28 R HA 0.001 4.349 4.340 0.013 0.000 0.231 28 R C 1.823 178.080 176.300 -0.072 0.000 1.136 28 R CA 1.300 57.357 56.100 -0.070 0.000 0.948 28 R CB 0.015 30.267 30.300 -0.080 0.000 0.845 28 R HN 0.235 nan 8.270 nan 0.000 0.430 29 R N 0.183 120.623 120.500 -0.100 0.000 2.090 29 R HA -0.030 4.318 4.340 0.013 0.000 0.228 29 R C 2.344 178.590 176.300 -0.089 0.000 1.110 29 R CA 0.983 57.023 56.100 -0.099 0.000 0.973 29 R CB -0.212 30.010 30.300 -0.130 0.000 0.869 29 R HN 0.275 nan 8.270 nan 0.000 0.440 30 L N -0.105 121.062 121.223 -0.093 0.000 2.376 30 L HA 0.006 4.354 4.340 0.013 0.000 0.219 30 L C 2.398 179.257 176.870 -0.018 0.000 1.133 30 L CA 0.686 55.485 54.840 -0.067 0.000 0.816 30 L CB -0.518 41.510 42.059 -0.051 0.000 0.933 30 L HN 0.330 nan 8.230 nan 0.000 0.449 31 G N 0.058 108.846 108.800 -0.019 0.000 2.462 31 G HA2 -0.238 3.730 3.960 0.013 0.000 0.220 31 G HA3 -0.238 3.730 3.960 0.013 0.000 0.220 31 G C 1.363 176.261 174.900 -0.004 0.000 1.121 31 G CA 0.468 45.565 45.100 -0.005 0.000 0.758 31 G HN 0.469 nan 8.290 nan 0.000 0.559 32 E N -0.248 119.943 120.200 -0.015 0.000 2.347 32 E HA 0.079 4.436 4.350 0.013 0.000 0.196 32 E C 1.786 178.385 176.600 -0.002 0.000 1.008 32 E CA 0.148 56.541 56.400 -0.012 0.000 0.852 32 E CB -0.021 29.665 29.700 -0.022 0.000 0.783 32 E HN 0.417 nan 8.360 nan 0.000 0.505 33 L N 0.333 121.558 121.223 0.004 0.000 2.653 33 L HA 0.155 4.503 4.340 0.013 0.000 0.231 33 L C -0.374 176.518 176.870 0.036 0.000 1.153 33 L CA -0.060 54.793 54.840 0.022 0.000 0.933 33 L CB -0.367 41.710 42.059 0.030 0.000 1.175 33 L HN 0.113 nan 8.230 nan 0.000 0.473 34 N N -0.336 118.381 118.700 0.028 0.000 2.776 34 N HA -0.178 4.570 4.740 0.013 0.000 0.250 34 N C -0.652 174.887 175.510 0.048 0.000 1.112 34 N CA 0.441 53.511 53.050 0.033 0.000 0.733 34 N CB -1.290 37.216 38.487 0.031 0.000 1.097 34 N HN 0.240 nan 8.380 nan 0.000 0.558 35 L N -0.174 121.084 121.223 0.059 0.000 2.341 35 L HA 0.652 5.000 4.340 0.013 0.000 0.267 35 L C 0.680 177.604 176.870 0.091 0.000 1.009 35 L CA -0.923 53.971 54.840 0.089 0.000 0.819 35 L CB 1.856 43.999 42.059 0.140 0.000 1.323 35 L HN 0.169 nan 8.230 nan 0.000 0.425 36 S N -0.350 115.415 115.700 0.107 0.000 2.730 36 S HA 0.226 4.704 4.470 0.013 0.000 0.284 36 S C 0.721 175.447 174.600 0.210 0.000 1.153 36 S CA -0.456 57.817 58.200 0.121 0.000 0.995 36 S CB 1.006 64.261 63.200 0.092 0.000 1.058 36 S HN 0.583 nan 8.310 nan 0.000 0.552 37 Y N 0.923 121.265 120.300 0.071 0.000 2.181 37 Y HA -0.068 4.490 4.550 0.012 0.000 0.288 37 Y C 1.894 177.882 175.900 0.146 0.000 1.146 37 Y CA 1.717 59.890 58.100 0.122 0.000 1.164 37 Y CB -0.757 37.747 38.460 0.074 0.000 0.982 37 Y HN 0.655 nan 8.280 nan 0.000 0.515 38 L N 0.707 121.922 121.223 -0.013 0.000 2.017 38 L HA -0.190 4.158 4.340 0.013 0.000 0.208 38 L C 1.969 178.776 176.870 -0.105 0.000 1.073 38 L CA 2.304 57.048 54.840 -0.160 0.000 0.745 38 L CB -1.081 40.935 42.059 -0.070 0.000 0.894 38 L HN 0.144 nan 8.230 nan 0.000 0.432 39 D N -0.759 119.650 120.400 0.014 0.000 2.133 39 D HA -0.276 4.372 4.640 0.013 0.000 0.195 39 D C 2.048 178.384 176.300 0.060 0.000 0.997 39 D CA 1.731 55.752 54.000 0.035 0.000 0.840 39 D CB -0.394 40.455 40.800 0.081 0.000 0.947 39 D HN 0.439 nan 8.370 nan 0.000 0.452 40 F N 1.402 121.353 119.950 0.001 0.000 2.171 40 F HA -0.091 4.442 4.527 0.010 0.000 0.300 40 F C 2.142 177.922 175.800 -0.033 0.000 1.090 40 F CA 0.905 58.941 58.000 0.061 0.000 1.293 40 F CB -0.324 38.776 39.000 0.167 0.000 1.013 40 F HN -0.120 nan 8.300 nan 0.000 0.486 41 L N -0.780 120.233 121.223 -0.350 0.000 2.093 41 L HA -0.196 4.152 4.340 0.013 0.000 0.208 41 L C 2.358 178.860 176.870 -0.612 0.000 1.085 41 L CA 0.865 55.288 54.840 -0.694 0.000 0.755 41 L CB -0.788 40.669 42.059 -1.003 0.000 0.904 41 L HN 0.003 nan 8.230 nan 0.000 0.435 42 V N 0.064 119.752 119.914 -0.378 0.000 2.407 42 V HA -0.275 3.853 4.120 0.013 0.000 0.248 42 V C 2.362 178.324 176.094 -0.220 0.000 1.055 42 V CA 1.515 63.686 62.300 -0.214 0.000 1.049 42 V CB -0.322 31.436 31.823 -0.110 0.000 0.662 42 V HN 0.351 nan 8.190 nan 0.000 0.455 43 L N -0.324 120.745 121.223 -0.257 0.000 2.056 43 L HA -0.148 4.200 4.340 0.013 0.000 0.207 43 L C 2.753 179.246 176.870 -0.629 0.000 1.078 43 L CA 1.554 56.215 54.840 -0.298 0.000 0.749 43 L CB -0.552 41.450 42.059 -0.095 0.000 0.901 43 L HN 0.282 nan 8.230 nan 0.000 0.433 44 R N 0.970 121.039 120.500 -0.717 0.000 2.083 44 R HA -0.148 4.200 4.340 0.013 0.000 0.237 44 R C 2.169 178.188 176.300 -0.470 0.000 1.137 44 R CA 1.882 57.514 56.100 -0.779 0.000 0.951 44 R CB -0.739 29.256 30.300 -0.509 0.000 0.851 44 R HN 0.288 nan 8.270 nan 0.000 0.434 45 A N -0.593 122.081 122.820 -0.244 0.000 1.902 45 A HA -0.146 4.182 4.320 0.013 0.000 0.217 45 A C 2.147 179.678 177.584 -0.088 0.000 1.181 45 A CA 2.096 54.132 52.037 -0.003 0.000 0.623 45 A CB -1.089 18.060 19.000 0.249 0.000 0.818 45 A HN 0.644 nan 8.150 nan 0.000 0.443 46 T N -2.109 112.343 114.554 -0.170 0.000 3.100 46 T HA 0.006 4.364 4.350 0.013 0.000 0.253 46 T C 1.751 176.315 174.700 -0.227 0.000 1.118 46 T CA 1.146 63.151 62.100 -0.159 0.000 1.058 46 T CB -0.441 68.356 68.868 -0.119 0.000 0.953 46 T HN 0.617 nan 8.240 nan 0.000 0.515 47 S N 2.629 118.093 115.700 -0.393 0.000 2.442 47 S HA -0.141 4.337 4.470 0.013 0.000 0.236 47 S C 1.307 175.775 174.600 -0.220 0.000 1.007 47 S CA 1.102 59.041 58.200 -0.435 0.000 0.965 47 S CB -0.574 62.038 63.200 -0.980 0.000 0.773 47 S HN 0.780 nan 8.310 nan 0.000 0.504 48 D N -0.297 119.998 120.400 -0.175 0.000 2.440 48 D HA 0.491 5.139 4.640 0.013 0.000 0.216 48 D C 0.630 176.875 176.300 -0.091 0.000 1.150 48 D CA 0.148 54.088 54.000 -0.100 0.000 0.832 48 D CB 0.213 40.969 40.800 -0.074 0.000 0.992 48 D HN 0.600 nan 8.370 nan 0.000 0.502 49 G N -0.150 108.587 108.800 -0.104 0.000 2.329 49 G HA2 0.248 4.216 3.960 0.013 0.000 0.308 49 G HA3 0.248 4.216 3.960 0.013 0.000 0.308 49 G C -3.274 171.564 174.900 -0.103 0.000 1.587 49 G CA -1.193 43.850 45.100 -0.094 0.000 0.978 49 G HN -0.122 nan 8.290 nan 0.000 0.685 50 P HA 0.292 nan 4.420 nan 0.000 0.266 50 P C -0.594 176.645 177.300 -0.100 0.000 1.195 50 P CA 0.125 63.179 63.100 -0.077 0.000 0.768 50 P CB 0.582 32.247 31.700 -0.059 0.000 0.838 51 K N 1.041 121.399 120.400 -0.070 0.000 2.375 51 K HA 0.416 4.744 4.320 0.013 0.000 0.249 51 K C -0.094 176.509 176.600 0.005 0.000 0.942 51 K CA -0.562 55.683 56.287 -0.070 0.000 0.806 51 K CB 1.657 34.167 32.500 0.018 0.000 1.227 51 K HN 0.423 nan 8.250 nan 0.000 0.430 52 T N -1.270 113.298 114.554 0.024 0.000 2.899 52 T HA 0.237 4.595 4.350 0.013 0.000 0.295 52 T C 1.590 176.353 174.700 0.105 0.000 1.033 52 T CA -0.435 61.697 62.100 0.054 0.000 1.084 52 T CB 0.582 69.481 68.868 0.052 0.000 0.979 52 T HN 0.492 nan 8.240 nan 0.000 0.532 53 M N 1.516 121.157 119.600 0.069 0.000 2.279 53 M HA -0.023 4.465 4.480 0.013 0.000 0.264 53 M C 2.708 179.050 176.300 0.069 0.000 1.062 53 M CA 1.577 56.916 55.300 0.065 0.000 1.099 53 M CB -0.645 31.977 32.600 0.037 0.000 1.394 53 M HN 0.929 nan 8.290 nan 0.000 0.426 54 A N -0.291 122.571 122.820 0.070 0.000 1.902 54 A HA -0.218 4.110 4.320 0.013 0.000 0.217 54 A C 1.998 179.623 177.584 0.069 0.000 1.181 54 A CA 1.419 53.491 52.037 0.058 0.000 0.623 54 A CB -1.009 18.022 19.000 0.053 0.000 0.818 54 A HN 0.600 nan 8.150 nan 0.000 0.443 55 Y N 0.635 120.929 120.300 -0.010 0.000 2.145 55 Y HA -0.160 4.399 4.550 0.014 0.000 0.286 55 Y C 1.913 177.798 175.900 -0.024 0.000 1.145 55 Y CA 1.822 59.906 58.100 -0.027 0.000 1.148 55 Y CB -0.329 38.112 38.460 -0.032 0.000 0.981 55 Y HN 0.208 nan 8.280 nan 0.000 0.507 56 L N 0.064 121.316 121.223 0.049 0.000 2.012 56 L HA -0.270 4.078 4.340 0.013 0.000 0.210 56 L C 2.847 179.705 176.870 -0.020 0.000 1.073 56 L CA 1.371 56.232 54.840 0.036 0.000 0.748 56 L CB -1.147 41.001 42.059 0.148 0.000 0.891 56 L HN 0.383 nan 8.230 nan 0.000 0.431 57 A N 0.012 122.823 122.820 -0.015 0.000 1.902 57 A HA -0.246 4.082 4.320 0.013 0.000 0.217 57 A C 2.201 179.758 177.584 -0.044 0.000 1.181 57 A CA 2.057 54.089 52.037 -0.010 0.000 0.623 57 A CB -0.722 18.277 19.000 -0.002 0.000 0.818 57 A HN 0.515 nan 8.150 nan 0.000 0.443 58 N N -0.555 118.078 118.700 -0.111 0.000 2.171 58 N HA -0.165 4.583 4.740 0.013 0.000 0.184 58 N C 1.958 177.314 175.510 -0.257 0.000 1.021 58 N CA 1.387 54.364 53.050 -0.122 0.000 0.854 58 N CB -0.218 38.201 38.487 -0.114 0.000 0.994 58 N HN 0.307 nan 8.380 nan 0.000 0.426 59 R N 0.080 120.239 120.500 -0.567 0.000 2.081 59 R HA -0.077 4.271 4.340 0.013 0.000 0.235 59 R C 0.786 176.613 176.300 -0.789 0.000 1.131 59 R CA 1.581 57.175 56.100 -0.844 0.000 0.960 59 R CB -0.692 28.722 30.300 -1.477 0.000 0.856 59 R HN 0.333 nan 8.270 nan 0.000 0.436 60 Y N -1.145 119.074 120.300 -0.135 0.000 2.571 60 Y HA 0.252 4.809 4.550 0.012 0.000 0.275 60 Y C -0.388 175.556 175.900 0.074 0.000 1.179 60 Y CA -0.882 57.193 58.100 -0.043 0.000 1.242 60 Y CB -0.273 38.135 38.460 -0.087 0.000 1.126 60 Y HN -0.055 nan 8.280 nan 0.000 0.524 61 F N 0.938 120.848 119.950 -0.066 0.000 2.738 61 F HA -0.183 4.351 4.527 0.013 0.000 0.232 61 F C -0.438 175.364 175.800 0.003 0.000 1.025 61 F CA -0.037 57.937 58.000 -0.043 0.000 0.895 61 F CB -0.958 38.012 39.000 -0.051 0.000 0.839 61 F HN -0.105 nan 8.300 nan 0.000 0.850 62 V N -0.251 119.610 119.914 -0.087 0.000 3.102 62 V HA 0.875 5.003 4.120 0.013 0.000 0.312 62 V C 0.408 176.428 176.094 -0.122 0.000 1.135 62 V CA -0.381 61.829 62.300 -0.151 0.000 1.022 62 V CB 1.422 33.219 31.823 -0.042 0.000 1.056 62 V HN 0.714 nan 8.190 nan 0.000 0.436 63 T N -1.157 113.325 114.554 -0.120 0.000 2.813 63 T HA 0.191 4.549 4.350 0.013 0.000 0.297 63 T C 0.929 175.607 174.700 -0.037 0.000 1.036 63 T CA 0.838 62.892 62.100 -0.077 0.000 1.044 63 T CB 1.024 69.850 68.868 -0.069 0.000 0.993 63 T HN 1.005 nan 8.240 nan 0.000 0.535 64 Q N 0.544 120.330 119.800 -0.023 0.000 2.124 64 Q HA -0.149 4.199 4.340 0.013 0.000 0.202 64 Q C 2.315 178.311 176.000 -0.008 0.000 0.977 64 Q CA 1.870 57.668 55.803 -0.009 0.000 0.850 64 Q CB -0.389 28.347 28.738 -0.003 0.000 0.901 64 Q HN 0.938 nan 8.270 nan 0.000 0.429 65 S N -0.107 115.586 115.700 -0.012 0.000 2.402 65 S HA -0.068 4.410 4.470 0.013 0.000 0.229 65 S C 2.077 176.671 174.600 -0.010 0.000 1.021 65 S CA 0.809 59.003 58.200 -0.009 0.000 0.974 65 S CB -0.416 62.777 63.200 -0.011 0.000 0.800 65 S HN 0.478 nan 8.310 nan 0.000 0.484 66 A N 2.347 125.157 122.820 -0.016 0.000 1.877 66 A HA 0.045 4.373 4.320 0.013 0.000 0.216 66 A C 2.229 179.809 177.584 -0.008 0.000 1.186 66 A CA 1.492 53.520 52.037 -0.015 0.000 0.620 66 A CB -0.698 18.287 19.000 -0.026 0.000 0.822 66 A HN 0.496 nan 8.150 nan 0.000 0.443 67 I N 0.108 120.675 120.570 -0.005 0.000 2.252 67 I HA -0.157 4.021 4.170 0.013 0.000 0.245 67 I C 2.505 178.624 176.117 0.004 0.000 1.102 67 I CA 1.919 63.221 61.300 0.003 0.000 1.385 67 I CB -1.914 36.095 38.000 0.015 0.000 1.064 67 I HN 0.250 nan 8.210 nan 0.000 0.414 68 T N 1.441 115.997 114.554 0.003 0.000 2.720 68 T HA -0.145 4.213 4.350 0.013 0.000 0.268 68 T C 2.062 176.764 174.700 0.003 0.000 1.037 68 T CA 1.622 63.724 62.100 0.004 0.000 1.144 68 T CB -0.292 68.578 68.868 0.003 0.000 0.864 68 T HN 0.448 nan 8.240 nan 0.000 0.444 69 A N 0.925 123.746 122.820 0.002 0.000 1.877 69 A HA -0.100 4.228 4.320 0.013 0.000 0.216 69 A C 2.582 180.169 177.584 0.005 0.000 1.186 69 A CA 2.168 54.206 52.037 0.003 0.000 0.620 69 A CB -1.099 17.902 19.000 0.002 0.000 0.822 69 A HN 0.457 nan 8.150 nan 0.000 0.443 70 S N -0.838 114.864 115.700 0.003 0.000 2.383 70 S HA -0.103 4.375 4.470 0.013 0.000 0.227 70 S C 1.897 176.499 174.600 0.003 0.000 1.026 70 S CA 1.504 59.706 58.200 0.003 0.000 0.981 70 S CB -0.441 62.754 63.200 -0.008 0.000 0.818 70 S HN 0.273 nan 8.310 nan 0.000 0.472 71 V N 2.131 122.046 119.914 0.003 0.000 2.358 71 V HA -0.116 4.012 4.120 0.013 0.000 0.246 71 V C 2.233 178.330 176.094 0.006 0.000 1.047 71 V CA 2.057 64.359 62.300 0.003 0.000 1.035 71 V CB -0.727 31.100 31.823 0.006 0.000 0.658 71 V HN 0.452 nan 8.190 nan 0.000 0.452 72 D N -0.075 120.329 120.400 0.006 0.000 2.117 72 D HA -0.181 4.467 4.640 0.013 0.000 0.197 72 D C 2.141 178.446 176.300 0.009 0.000 0.987 72 D CA 1.428 55.432 54.000 0.007 0.000 0.829 72 D CB -0.197 40.607 40.800 0.006 0.000 0.961 72 D HN 0.431 nan 8.370 nan 0.000 0.460 73 K N 0.630 121.036 120.400 0.011 0.000 2.002 73 K HA -0.091 4.237 4.320 0.013 0.000 0.209 73 K C 2.263 178.874 176.600 0.017 0.000 1.048 73 K CA 0.776 57.072 56.287 0.015 0.000 0.930 73 K CB -0.206 32.305 32.500 0.017 0.000 0.714 73 K HN 0.092 nan 8.250 nan 0.000 0.438 74 L N 0.871 122.104 121.223 0.017 0.000 2.131 74 L HA -0.168 4.180 4.340 0.013 0.000 0.210 74 L C 2.689 179.569 176.870 0.015 0.000 1.092 74 L CA 1.467 56.319 54.840 0.019 0.000 0.759 74 L CB -0.447 41.620 42.059 0.014 0.000 0.903 74 L HN 0.441 nan 8.230 nan 0.000 0.435 75 E N 0.455 120.661 120.200 0.011 0.000 2.047 75 E HA -0.288 4.070 4.350 0.013 0.000 0.191 75 E C 2.049 178.656 176.600 0.011 0.000 0.987 75 E CA 1.326 57.731 56.400 0.009 0.000 0.799 75 E CB 0.127 29.830 29.700 0.006 0.000 0.752 75 E HN 0.314 nan 8.360 nan 0.000 0.449 76 E N 0.523 120.730 120.200 0.012 0.000 2.110 76 E HA -0.153 4.205 4.350 0.013 0.000 0.193 76 E C 1.850 178.459 176.600 0.014 0.000 0.988 76 E CA 1.455 57.862 56.400 0.012 0.000 0.804 76 E CB -0.148 29.559 29.700 0.012 0.000 0.745 76 E HN 0.340 nan 8.360 nan 0.000 0.458 77 M N -1.063 118.547 119.600 0.018 0.000 2.630 77 M HA 0.106 4.594 4.480 0.013 0.000 0.254 77 M C 1.126 177.440 176.300 0.023 0.000 1.092 77 M CA 0.879 56.192 55.300 0.022 0.000 1.087 77 M CB 0.190 32.808 32.600 0.029 0.000 1.453 77 M HN 0.329 nan 8.290 nan 0.000 0.509 78 G N 0.822 109.633 108.800 0.019 0.000 2.176 78 G HA2 -0.244 3.724 3.960 0.013 0.000 0.252 78 G HA3 -0.244 3.724 3.960 0.013 0.000 0.252 78 G C 0.478 175.391 174.900 0.021 0.000 1.024 78 G CA 0.044 45.154 45.100 0.018 0.000 0.755 78 G HN 0.500 nan 8.290 nan 0.000 0.507 79 L N -1.091 120.146 121.223 0.023 0.000 2.556 79 L HA 0.405 4.753 4.340 0.013 0.000 0.226 79 L C 1.199 178.077 176.870 0.012 0.000 1.089 79 L CA 0.814 55.670 54.840 0.028 0.000 0.864 79 L CB 0.210 42.294 42.059 0.042 0.000 1.067 79 L HN 0.508 nan 8.230 nan 0.000 0.477 80 V N -2.304 117.614 119.914 0.006 0.000 3.188 80 V HA 0.798 4.926 4.120 0.013 0.000 0.305 80 V C -0.705 175.388 176.094 -0.002 0.000 1.232 80 V CA -0.876 61.421 62.300 -0.005 0.000 1.043 80 V CB 2.140 33.956 31.823 -0.012 0.000 1.068 80 V HN -0.137 nan 8.190 nan 0.000 0.439 81 V N -0.251 119.659 119.914 -0.006 0.000 3.007 81 V HA 0.713 4.841 4.120 0.013 0.000 0.311 81 V C -0.459 175.631 176.094 -0.006 0.000 1.120 81 V CA -1.066 61.231 62.300 -0.004 0.000 0.980 81 V CB 2.049 33.869 31.823 -0.004 0.000 1.033 81 V HN 1.042 nan 8.190 nan 0.000 0.429 82 R N 1.770 122.268 120.500 -0.004 0.000 2.202 82 R HA 0.636 4.984 4.340 0.013 0.000 0.334 82 R C -0.471 175.825 176.300 -0.005 0.000 1.036 82 R CA -0.403 55.695 56.100 -0.004 0.000 0.878 82 R CB 1.634 31.933 30.300 -0.001 0.000 1.067 82 R HN 0.907 nan 8.270 nan 0.000 0.457 83 V N 1.224 121.133 119.914 -0.008 0.000 2.427 83 V HA 0.563 4.691 4.120 0.013 0.000 0.286 83 V C -0.029 176.059 176.094 -0.009 0.000 1.034 83 V CA -0.988 61.307 62.300 -0.009 0.000 0.893 83 V CB 1.528 33.343 31.823 -0.013 0.000 0.982 83 V HN 0.671 nan 8.190 nan 0.000 0.452 84 R N 2.458 122.954 120.500 -0.007 0.000 2.664 84 R HA 0.493 4.841 4.340 0.013 0.000 0.286 84 R C -0.737 175.558 176.300 -0.008 0.000 0.967 84 R CA -0.716 55.380 56.100 -0.006 0.000 0.933 84 R CB 1.684 31.982 30.300 -0.004 0.000 1.146 84 R HN 0.949 nan 8.270 nan 0.000 0.468 85 D N 0.796 121.192 120.400 -0.008 0.000 2.414 85 D HA -0.037 4.611 4.640 0.013 0.000 0.242 85 D C 1.313 177.609 176.300 -0.007 0.000 1.129 85 D CA -0.092 53.904 54.000 -0.008 0.000 0.885 85 D CB 0.961 41.756 40.800 -0.008 0.000 1.198 85 D HN 0.546 nan 8.370 nan 0.000 0.437 86 R N 2.427 122.922 120.500 -0.007 0.000 2.120 86 R HA -0.124 4.224 4.340 0.013 0.000 0.234 86 R C 0.945 177.242 176.300 -0.005 0.000 1.123 86 R CA 1.341 57.438 56.100 -0.006 0.000 0.975 86 R CB -0.231 30.066 30.300 -0.006 0.000 0.866 86 R HN 0.552 nan 8.270 nan 0.000 0.446 87 E N -0.023 120.174 120.200 -0.005 0.000 2.307 87 E HA 0.011 4.369 4.350 0.013 0.000 0.195 87 E C -0.249 176.348 176.600 -0.004 0.000 0.975 87 E CA 0.150 56.547 56.400 -0.004 0.000 0.878 87 E CB 0.427 30.124 29.700 -0.005 0.000 0.845 87 E HN 0.181 nan 8.360 nan 0.000 0.488 88 D N 0.605 121.002 120.400 -0.004 0.000 2.408 88 D HA 0.051 4.699 4.640 0.013 0.000 0.261 88 D C 0.685 176.983 176.300 -0.004 0.000 1.190 88 D CA -0.311 53.687 54.000 -0.004 0.000 0.910 88 D CB 0.571 41.368 40.800 -0.004 0.000 1.097 88 D HN 0.038 nan 8.370 nan 0.000 0.522 89 R N 2.215 122.714 120.500 -0.003 0.000 2.293 89 R HA 0.001 4.349 4.340 0.013 0.000 0.219 89 R C 0.899 177.198 176.300 -0.002 0.000 1.091 89 R CA 0.553 56.651 56.100 -0.003 0.000 1.004 89 R CB 0.115 30.414 30.300 -0.002 0.000 0.865 89 R HN 0.050 nan 8.270 nan 0.000 0.469 90 R N 1.302 121.801 120.500 -0.002 0.000 2.246 90 R HA 0.114 4.462 4.340 0.013 0.000 0.199 90 R C 0.074 176.374 176.300 -0.001 0.000 0.984 90 R CA 0.407 56.507 56.100 -0.001 0.000 1.015 90 R CB 0.147 30.447 30.300 0.000 0.000 0.930 90 R HN 0.248 nan 8.270 nan 0.000 0.475 91 K N 1.643 122.041 120.400 -0.002 0.000 2.278 91 K HA 0.236 4.564 4.320 0.013 0.000 0.289 91 K C -0.112 176.486 176.600 -0.004 0.000 1.080 91 K CA 0.211 56.496 56.287 -0.003 0.000 0.934 91 K CB 0.534 33.030 32.500 -0.006 0.000 1.093 91 K HN -0.038 nan 8.250 nan 0.000 0.459 92 I N 4.534 125.103 120.570 -0.002 0.000 2.460 92 I HA 0.356 4.534 4.170 0.013 0.000 0.298 92 I C -0.291 175.824 176.117 -0.003 0.000 0.989 92 I CA -0.887 60.411 61.300 -0.002 0.000 1.173 92 I CB 1.200 39.201 38.000 0.002 0.000 1.338 92 I HN 0.334 nan 8.210 nan 0.000 0.456 93 L N 6.120 127.338 121.223 -0.008 0.000 2.401 93 L HA 0.510 4.858 4.340 0.013 0.000 0.266 93 L C -0.888 175.975 176.870 -0.012 0.000 0.991 93 L CA -0.913 53.919 54.840 -0.013 0.000 0.818 93 L CB 2.512 44.556 42.059 -0.025 0.000 1.321 93 L HN 0.354 nan 8.230 nan 0.000 0.413 94 I N 2.434 122.999 120.570 -0.010 0.000 2.297 94 I HA 0.284 4.462 4.170 0.013 0.000 0.291 94 I C 0.129 176.231 176.117 -0.026 0.000 1.033 94 I CA -0.035 61.259 61.300 -0.011 0.000 1.253 94 I CB 1.075 39.075 38.000 -0.000 0.000 1.396 94 I HN 0.674 nan 8.210 nan 0.000 0.476 95 E N 6.431 126.615 120.200 -0.027 0.000 2.179 95 E HA 0.426 4.783 4.350 0.013 0.000 0.275 95 E C -0.863 175.716 176.600 -0.035 0.000 0.945 95 E CA -0.774 55.605 56.400 -0.035 0.000 0.792 95 E CB 2.386 32.069 29.700 -0.029 0.000 1.125 95 E HN 0.566 nan 8.360 nan 0.000 0.397 96 I N 3.466 124.007 120.570 -0.050 0.000 2.638 96 I HA 0.109 4.287 4.170 0.013 0.000 0.286 96 I C 0.386 176.489 176.117 -0.022 0.000 1.088 96 I CA 0.032 61.304 61.300 -0.046 0.000 1.397 96 I CB 0.970 38.920 38.000 -0.084 0.000 1.414 96 I HN 0.665 nan 8.210 nan 0.000 0.566 97 T N 1.792 116.343 114.554 -0.005 0.000 2.897 97 T HA 0.224 4.582 4.350 0.013 0.000 0.278 97 T C 0.862 175.573 174.700 0.018 0.000 0.981 97 T CA -0.526 61.577 62.100 0.006 0.000 0.973 97 T CB 1.494 70.369 68.868 0.011 0.000 1.092 97 T HN 0.766 nan 8.240 nan 0.000 0.543 98 E N 0.236 120.448 120.200 0.021 0.000 2.058 98 E HA -0.242 4.116 4.350 0.013 0.000 0.194 98 E C 1.888 178.513 176.600 0.042 0.000 0.997 98 E CA 1.379 57.797 56.400 0.030 0.000 0.801 98 E CB -0.110 29.605 29.700 0.024 0.000 0.746 98 E HN 0.612 nan 8.360 nan 0.000 0.450 99 K N 0.257 120.679 120.400 0.037 0.000 2.057 99 K HA -0.091 4.237 4.320 0.013 0.000 0.207 99 K C 1.937 178.575 176.600 0.063 0.000 1.049 99 K CA 1.702 58.016 56.287 0.045 0.000 0.931 99 K CB -0.912 31.609 32.500 0.035 0.000 0.714 99 K HN 0.234 nan 8.250 nan 0.000 0.440 100 G N 0.657 109.491 108.800 0.057 0.000 2.418 100 G HA2 -0.218 3.750 3.960 0.013 0.000 0.217 100 G HA3 -0.218 3.750 3.960 0.013 0.000 0.217 100 G C 1.540 176.515 174.900 0.125 0.000 1.158 100 G CA 0.976 46.119 45.100 0.073 0.000 0.771 100 G HN 0.306 nan 8.290 nan 0.000 0.545 101 L N -0.110 121.180 121.223 0.112 0.000 2.046 101 L HA -0.048 4.300 4.340 0.013 0.000 0.208 101 L C 2.910 179.903 176.870 0.205 0.000 1.077 101 L CA 1.185 56.135 54.840 0.183 0.000 0.747 101 L CB -0.340 41.792 42.059 0.121 0.000 0.896 101 L HN 0.295 nan 8.230 nan 0.000 0.432 102 E N -0.641 119.635 120.200 0.126 0.000 2.051 102 E HA -0.195 4.163 4.350 0.013 0.000 0.192 102 E C 2.066 178.727 176.600 0.101 0.000 0.991 102 E CA 1.866 58.322 56.400 0.093 0.000 0.799 102 E CB -0.036 29.702 29.700 0.064 0.000 0.748 102 E HN 0.448 nan 8.360 nan 0.000 0.449 103 T N 0.896 115.526 114.554 0.126 0.000 2.777 103 T HA -0.145 4.213 4.350 0.013 0.000 0.266 103 T C 1.492 176.316 174.700 0.206 0.000 1.040 103 T CA 0.952 63.134 62.100 0.136 0.000 1.141 103 T CB -0.355 68.594 68.868 0.134 0.000 0.868 103 T HN 0.181 nan 8.240 nan 0.000 0.444 104 F N 2.766 122.787 119.950 0.119 0.000 2.095 104 F HA -0.132 4.398 4.527 0.005 0.000 0.298 104 F C 1.823 177.748 175.800 0.207 0.000 1.104 104 F CA 1.251 59.357 58.000 0.176 0.000 1.232 104 F CB -0.924 38.112 39.000 0.060 0.000 0.987 104 F HN 0.151 nan 8.300 nan 0.000 0.475 105 N N 0.096 118.698 118.700 -0.163 0.000 2.149 105 N HA -0.200 4.548 4.740 0.013 0.000 0.188 105 N C 1.735 177.147 175.510 -0.164 0.000 1.019 105 N CA 1.431 54.321 53.050 -0.267 0.000 0.857 105 N CB -0.158 38.291 38.487 -0.063 0.000 0.997 105 N HN 0.358 nan 8.380 nan 0.000 0.426 106 K N 0.188 120.554 120.400 -0.057 0.000 2.097 106 K HA -0.044 4.284 4.320 0.013 0.000 0.205 106 K C 2.229 178.790 176.600 -0.065 0.000 1.050 106 K CA 1.056 57.319 56.287 -0.040 0.000 0.938 106 K CB -0.171 32.327 32.500 -0.002 0.000 0.718 106 K HN 0.213 nan 8.250 nan 0.000 0.442 107 G N 1.761 110.542 108.800 -0.030 0.000 2.422 107 G HA2 -0.210 3.758 3.960 0.013 0.000 0.218 107 G HA3 -0.210 3.758 3.960 0.013 0.000 0.218 107 G C 1.442 176.208 174.900 -0.224 0.000 1.146 107 G CA 0.387 45.399 45.100 -0.146 0.000 0.769 107 G HN 0.061 nan 8.290 nan 0.000 0.547 108 I N 1.064 121.559 120.570 -0.125 0.000 2.226 108 I HA -0.070 4.108 4.170 0.013 0.000 0.245 108 I C 2.594 178.683 176.117 -0.047 0.000 1.100 108 I CA 1.031 62.269 61.300 -0.105 0.000 1.374 108 I CB -0.693 37.104 38.000 -0.338 0.000 1.057 108 I HN 0.176 nan 8.210 nan 0.000 0.413 109 E N 0.511 120.666 120.200 -0.075 0.000 2.153 109 E HA -0.139 4.219 4.350 0.013 0.000 0.194 109 E C 2.339 178.919 176.600 -0.034 0.000 0.988 109 E CA 0.937 57.312 56.400 -0.041 0.000 0.811 109 E CB -0.140 29.533 29.700 -0.046 0.000 0.746 109 E HN 0.504 nan 8.360 nan 0.000 0.466 110 I N -0.090 120.440 120.570 -0.066 0.000 2.252 110 I HA -0.274 3.904 4.170 0.013 0.000 0.245 110 I C 2.384 178.457 176.117 -0.073 0.000 1.102 110 I CA 0.920 62.166 61.300 -0.089 0.000 1.385 110 I CB -0.287 37.627 38.000 -0.142 0.000 1.064 110 I HN 0.044 nan 8.210 nan 0.000 0.414 111 Y N 1.826 122.009 120.300 -0.194 0.000 2.181 111 Y HA -0.295 4.264 4.550 0.015 0.000 0.288 111 Y C 2.596 178.458 175.900 -0.064 0.000 1.146 111 Y CA 1.798 59.814 58.100 -0.139 0.000 1.164 111 Y CB -0.215 38.186 38.460 -0.099 0.000 0.982 111 Y HN -0.012 nan 8.280 nan 0.000 0.515 112 K N 0.372 120.896 120.400 0.206 0.000 2.026 112 K HA -0.252 4.076 4.320 0.013 0.000 0.208 112 K C 2.350 178.979 176.600 0.049 0.000 1.048 112 K CA 1.869 58.236 56.287 0.135 0.000 0.929 112 K CB -0.241 32.301 32.500 0.070 0.000 0.713 112 K HN 0.233 nan 8.250 nan 0.000 0.439 113 K N 0.447 120.850 120.400 0.004 0.000 2.032 113 K HA -0.188 4.140 4.320 0.013 0.000 0.209 113 K C 2.159 178.729 176.600 -0.049 0.000 1.048 113 K CA 1.458 57.730 56.287 -0.025 0.000 0.927 113 K CB -0.211 32.265 32.500 -0.039 0.000 0.712 113 K HN 0.121 nan 8.250 nan 0.000 0.441 114 L N 1.021 122.190 121.223 -0.091 0.000 2.046 114 L HA -0.097 4.251 4.340 0.013 0.000 0.208 114 L C 2.195 178.992 176.870 -0.121 0.000 1.077 114 L CA 2.128 56.885 54.840 -0.139 0.000 0.747 114 L CB -0.807 41.108 42.059 -0.240 0.000 0.896 114 L HN 0.258 nan 8.230 nan 0.000 0.432 115 A N -0.528 122.235 122.820 -0.096 0.000 1.933 115 A HA -0.210 4.118 4.320 0.013 0.000 0.218 115 A C 2.076 179.656 177.584 -0.008 0.000 1.175 115 A CA 1.812 53.828 52.037 -0.035 0.000 0.628 115 A CB -0.740 18.308 19.000 0.081 0.000 0.814 115 A HN 0.613 nan 8.150 nan 0.000 0.444 116 N N -0.057 118.641 118.700 -0.003 0.000 2.188 116 N HA -0.118 4.630 4.740 0.013 0.000 0.184 116 N C 1.644 177.146 175.510 -0.015 0.000 1.018 116 N CA 1.470 54.519 53.050 -0.001 0.000 0.858 116 N CB -0.356 38.132 38.487 0.001 0.000 0.989 116 N HN 0.678 nan 8.380 nan 0.000 0.426 117 E N 0.405 120.587 120.200 -0.031 0.000 2.031 117 E HA -0.126 4.232 4.350 0.013 0.000 0.193 117 E C 2.083 178.662 176.600 -0.035 0.000 0.994 117 E CA 1.482 57.861 56.400 -0.036 0.000 0.800 117 E CB -0.054 29.616 29.700 -0.050 0.000 0.752 117 E HN 0.287 nan 8.360 nan 0.000 0.447 118 V N -0.025 119.861 119.914 -0.045 0.000 2.515 118 V HA -0.139 3.989 4.120 0.013 0.000 0.250 118 V C 2.146 178.227 176.094 -0.021 0.000 1.058 118 V CA 1.912 64.187 62.300 -0.041 0.000 1.064 118 V CB -1.097 30.690 31.823 -0.059 0.000 0.675 118 V HN 0.308 nan 8.190 nan 0.000 0.461 119 T N -2.851 111.696 114.554 -0.012 0.000 3.188 119 T HA 0.337 4.695 4.350 0.013 0.000 0.250 119 T C 1.740 176.440 174.700 0.000 0.000 1.077 119 T CA 0.468 62.569 62.100 0.001 0.000 0.967 119 T CB 0.080 68.956 68.868 0.014 0.000 1.006 119 T HN 0.583 nan 8.240 nan 0.000 0.552 120 G N 2.181 110.977 108.800 -0.006 0.000 2.469 120 G HA2 -0.212 3.756 3.960 0.013 0.000 0.220 120 G HA3 -0.212 3.756 3.960 0.013 0.000 0.220 120 G C 1.214 176.112 174.900 -0.003 0.000 1.136 120 G CA 0.871 45.968 45.100 -0.006 0.000 0.759 120 G HN 0.540 nan 8.290 nan 0.000 0.562 121 D N 0.107 120.505 120.400 -0.003 0.000 2.378 121 D HA 0.052 4.700 4.640 0.013 0.000 0.227 121 D C 0.872 177.174 176.300 0.002 0.000 1.012 121 D CA 0.325 54.324 54.000 -0.001 0.000 0.905 121 D CB 0.294 41.093 40.800 -0.002 0.000 0.895 121 D HN 0.269 nan 8.370 nan 0.000 0.532 122 L N 1.002 122.228 121.223 0.005 0.000 2.317 122 L HA 0.210 4.558 4.340 0.013 0.000 0.281 122 L C 0.980 177.855 176.870 0.009 0.000 1.024 122 L CA -0.686 54.159 54.840 0.008 0.000 0.810 122 L CB 1.803 43.869 42.059 0.011 0.000 1.240 122 L HN -0.131 nan 8.230 nan 0.000 0.427 123 S N 0.869 116.574 115.700 0.009 0.000 2.661 123 S HA 0.205 4.683 4.470 0.013 0.000 0.265 123 S C 0.833 175.440 174.600 0.012 0.000 1.225 123 S CA -0.685 57.520 58.200 0.009 0.000 0.986 123 S CB 1.287 64.492 63.200 0.008 0.000 1.008 123 S HN 0.586 nan 8.310 nan 0.000 0.565 124 E N 1.096 121.303 120.200 0.012 0.000 2.051 124 E HA -0.147 4.211 4.350 0.013 0.000 0.192 124 E C 1.613 178.222 176.600 0.015 0.000 0.991 124 E CA 1.446 57.854 56.400 0.014 0.000 0.799 124 E CB -0.602 29.106 29.700 0.013 0.000 0.748 124 E HN 0.677 nan 8.360 nan 0.000 0.449 125 D N 0.871 121.279 120.400 0.013 0.000 2.123 125 D HA -0.150 4.498 4.640 0.013 0.000 0.196 125 D C 1.869 178.177 176.300 0.014 0.000 0.992 125 D CA 0.903 54.910 54.000 0.013 0.000 0.833 125 D CB -0.135 40.671 40.800 0.010 0.000 0.954 125 D HN 0.348 nan 8.370 nan 0.000 0.455 126 E N 0.389 120.597 120.200 0.013 0.000 2.077 126 E HA -0.122 4.236 4.350 0.013 0.000 0.193 126 E C 2.367 178.977 176.600 0.018 0.000 0.989 126 E CA 0.587 56.996 56.400 0.014 0.000 0.800 126 E CB 0.056 29.763 29.700 0.012 0.000 0.746 126 E HN 0.070 nan 8.360 nan 0.000 0.452 127 V N 1.801 121.727 119.914 0.020 0.000 2.332 127 V HA -0.270 3.858 4.120 0.013 0.000 0.248 127 V C 2.271 178.381 176.094 0.027 0.000 1.055 127 V CA 1.257 63.572 62.300 0.025 0.000 1.038 127 V CB -0.379 31.460 31.823 0.027 0.000 0.651 127 V HN 0.297 nan 8.190 nan 0.000 0.450 128 I N -0.721 119.863 120.570 0.023 0.000 2.179 128 I HA -0.213 3.965 4.170 0.013 0.000 0.242 128 I C 2.400 178.529 176.117 0.021 0.000 1.088 128 I CA 1.663 62.977 61.300 0.022 0.000 1.357 128 I CB -1.025 36.986 38.000 0.019 0.000 1.051 128 I HN 0.316 nan 8.210 nan 0.000 0.409 129 L N 0.561 121.795 121.223 0.018 0.000 2.012 129 L HA -0.174 4.174 4.340 0.013 0.000 0.210 129 L C 2.540 179.421 176.870 0.019 0.000 1.073 129 L CA 1.672 56.522 54.840 0.017 0.000 0.748 129 L CB -0.630 41.437 42.059 0.014 0.000 0.891 129 L HN -0.034 nan 8.230 nan 0.000 0.431 130 V N -0.672 119.255 119.914 0.022 0.000 2.343 130 V HA -0.277 3.851 4.120 0.013 0.000 0.247 130 V C 2.436 178.547 176.094 0.029 0.000 1.051 130 V CA 1.687 64.001 62.300 0.025 0.000 1.036 130 V CB -0.713 31.126 31.823 0.027 0.000 0.654 130 V HN 0.490 nan 8.190 nan 0.000 0.451 131 L N 0.687 121.929 121.223 0.032 0.000 1.994 131 L HA -0.180 4.168 4.340 0.013 0.000 0.208 131 L C 2.136 179.025 176.870 0.031 0.000 1.071 131 L CA 2.150 57.012 54.840 0.036 0.000 0.745 131 L CB -1.045 41.037 42.059 0.039 0.000 0.892 131 L HN 0.326 nan 8.230 nan 0.000 0.431 132 D N -0.380 120.036 120.400 0.025 0.000 2.178 132 D HA -0.177 4.471 4.640 0.013 0.000 0.201 132 D C 2.088 178.399 176.300 0.019 0.000 0.980 132 D CA 1.264 55.277 54.000 0.021 0.000 0.842 132 D CB -0.019 40.791 40.800 0.018 0.000 0.948 132 D HN 0.485 nan 8.370 nan 0.000 0.472 133 K N 0.483 120.894 120.400 0.019 0.000 2.044 133 K HA 0.049 4.377 4.320 0.013 0.000 0.204 133 K C 2.375 178.985 176.600 0.017 0.000 1.049 133 K CA 0.549 56.846 56.287 0.016 0.000 0.945 133 K CB -0.080 32.429 32.500 0.015 0.000 0.724 133 K HN 0.246 nan 8.250 nan 0.000 0.440 134 I N -1.073 119.511 120.570 0.023 0.000 2.756 134 I HA -0.103 4.075 4.170 0.013 0.000 0.262 134 I C 1.535 177.666 176.117 0.023 0.000 1.225 134 I CA 1.046 62.361 61.300 0.024 0.000 1.472 134 I CB -0.154 37.866 38.000 0.033 0.000 1.094 134 I HN -0.125 nan 8.210 nan 0.000 0.454 135 S N 1.674 117.388 115.700 0.023 0.000 2.423 135 S HA -0.049 4.429 4.470 0.013 0.000 0.231 135 S C 1.886 176.494 174.600 0.013 0.000 1.014 135 S CA 0.964 59.177 58.200 0.021 0.000 0.965 135 S CB -0.158 63.055 63.200 0.022 0.000 0.785 135 S HN 0.534 nan 8.310 nan 0.000 0.495 136 K N 1.476 121.882 120.400 0.011 0.000 2.062 136 K HA 0.098 4.426 4.320 0.013 0.000 0.205 136 K C 1.951 178.552 176.600 0.002 0.000 1.051 136 K CA 0.800 57.090 56.287 0.005 0.000 0.941 136 K CB -0.601 31.902 32.500 0.005 0.000 0.719 136 K HN 0.386 nan 8.250 nan 0.000 0.440 137 I N 1.391 121.963 120.570 0.004 0.000 2.163 137 I HA -0.280 3.898 4.170 0.013 0.000 0.243 137 I C 2.500 178.613 176.117 -0.005 0.000 1.085 137 I CA 0.801 62.101 61.300 -0.000 0.000 1.347 137 I CB -0.361 37.642 38.000 0.005 0.000 1.044 137 I HN 0.017 nan 8.210 nan 0.000 0.408 138 L N 1.324 122.547 121.223 -0.000 0.000 2.042 138 L HA -0.238 4.110 4.340 0.013 0.000 0.210 138 L C 2.481 179.342 176.870 -0.014 0.000 1.076 138 L CA 1.943 56.779 54.840 -0.006 0.000 0.749 138 L CB -0.770 41.292 42.059 0.006 0.000 0.893 138 L HN 0.112 nan 8.230 nan 0.000 0.432 139 K N -1.148 119.247 120.400 -0.008 0.000 2.063 139 K HA -0.205 4.122 4.320 0.013 0.000 0.208 139 K C 2.219 178.808 176.600 -0.018 0.000 1.048 139 K CA 1.281 57.561 56.287 -0.012 0.000 0.928 139 K CB -0.023 32.474 32.500 -0.006 0.000 0.713 139 K HN 0.216 nan 8.250 nan 0.000 0.442 140 R N 0.632 121.121 120.500 -0.017 0.000 2.066 140 R HA -0.096 4.252 4.340 0.013 0.000 0.232 140 R C 2.331 178.612 176.300 -0.031 0.000 1.131 140 R CA 0.962 57.049 56.100 -0.021 0.000 0.955 140 R CB -1.041 29.250 30.300 -0.016 0.000 0.851 140 R HN 0.308 nan 8.270 nan 0.000 0.432 141 I N 2.159 122.708 120.570 -0.035 0.000 2.286 141 I HA -0.207 3.971 4.170 0.013 0.000 0.248 141 I C 1.693 177.771 176.117 -0.065 0.000 1.115 141 I CA 1.575 62.845 61.300 -0.051 0.000 1.392 141 I CB -0.259 37.708 38.000 -0.055 0.000 1.065 141 I HN 0.182 nan 8.210 nan 0.000 0.418 142 E N 0.033 120.197 120.200 -0.059 0.000 2.150 142 E HA -0.212 4.146 4.350 0.013 0.000 0.193 142 E C 1.964 178.529 176.600 -0.058 0.000 0.985 142 E CA 1.221 57.580 56.400 -0.068 0.000 0.814 142 E CB -0.140 29.525 29.700 -0.058 0.000 0.752 142 E HN 0.652 nan 8.360 nan 0.000 0.466 143 E N 0.506 120.680 120.200 -0.044 0.000 2.152 143 E HA -0.103 4.255 4.350 0.013 0.000 0.192 143 E C 2.091 178.666 176.600 -0.041 0.000 0.983 143 E CA 0.621 57.000 56.400 -0.036 0.000 0.818 143 E CB 0.068 29.752 29.700 -0.027 0.000 0.758 143 E HN 0.275 nan 8.360 nan 0.000 0.467 144 I N 1.051 121.594 120.570 -0.046 0.000 2.235 144 I HA -0.212 3.966 4.170 0.013 0.000 0.241 144 I C 2.683 178.763 176.117 -0.061 0.000 1.085 144 I CA 0.996 62.267 61.300 -0.047 0.000 1.378 144 I CB -0.291 37.683 38.000 -0.044 0.000 1.076 144 I HN 0.092 nan 8.210 nan 0.000 0.415 145 S N -0.048 115.603 115.700 -0.082 0.000 2.383 145 S HA -0.128 4.350 4.470 0.013 0.000 0.229 145 S C 0.945 175.483 174.600 -0.103 0.000 1.030 145 S CA 0.784 58.917 58.200 -0.112 0.000 1.002 145 S CB -0.268 62.836 63.200 -0.161 0.000 0.829 145 S HN 0.484 nan 8.310 nan 0.000 0.467 146 Q N 0.000 119.749 119.800 -0.085 0.000 2.315 146 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 146 Q CA 0.000 55.762 55.803 -0.069 0.000 1.022 146 Q CB 0.000 28.691 28.738 -0.078 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481