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 1nm3_1_B DATA FIRST_RESID 3 DATA SEQUENCE SXEGKKVPQV TFRTRQGDKW VDVTTSELFD NKTVIVFSLP GAFTPTCSSS DATA SEQUENCE HLPRYNELAP VFKKYGVDDI LVVSVNDTFV XNAWKEDEKS ENISFIPDGN DATA SEQUENCE GEFTEGXGXL VGKEDLGFGK RSWRYSXLVK NGVVEKXFIE PNEPGDPFKV DATA SEQUENCE SDADTXLKYL APQHQVQESI SIFTKPGCPF CAKAKQLLHD KGLSFEEIIL DATA SEQUENCE GHDATIVSVR AVSGRTTVPQ VFIGGKHIGG SDDLEKYFA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.539 174.600 -0.101 0.000 1.055 3 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 3 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 6 G N 2.413 111.194 108.800 -0.031 0.000 2.205 6 G HA2 -0.314 3.647 3.960 0.001 0.000 0.261 6 G HA3 -0.314 3.647 3.960 0.001 0.000 0.261 6 G C 0.107 174.990 174.900 -0.028 0.000 0.980 6 G CA 0.802 45.890 45.100 -0.021 0.000 0.632 6 G HN 0.297 nan 8.290 nan 0.000 0.533 7 K N 0.231 120.604 120.400 -0.044 0.000 2.139 7 K HA 0.546 4.866 4.320 0.001 0.000 0.243 7 K C 0.236 176.801 176.600 -0.058 0.000 0.983 7 K CA -0.795 55.461 56.287 -0.052 0.000 0.890 7 K CB 1.280 33.739 32.500 -0.069 0.000 1.090 7 K HN 0.060 nan 8.250 nan 0.000 0.445 8 K N 1.106 121.472 120.400 -0.055 0.000 2.298 8 K HA 0.132 4.452 4.320 0.001 0.000 0.280 8 K C -0.212 176.331 176.600 -0.096 0.000 1.032 8 K CA -0.370 55.883 56.287 -0.058 0.000 0.958 8 K CB 1.339 33.819 32.500 -0.033 0.000 0.978 8 K HN 0.227 nan 8.250 nan 0.000 0.472 9 V N 5.051 124.888 119.914 -0.129 0.000 2.872 9 V HA 0.021 4.141 4.120 0.001 0.000 0.307 9 V C -2.005 174.034 176.094 -0.091 0.000 1.072 9 V CA -1.413 60.779 62.300 -0.180 0.000 1.148 9 V CB 0.717 32.333 31.823 -0.346 0.000 0.954 9 V HN 0.678 nan 8.190 nan 0.000 0.490 10 P HA 0.063 nan 4.420 nan 0.000 0.267 10 P C -0.893 176.459 177.300 0.087 0.000 1.200 10 P CA 0.110 63.180 63.100 -0.051 0.000 0.772 10 P CB 0.229 31.836 31.700 -0.155 0.000 0.855 11 Q N 1.684 121.509 119.800 0.041 0.000 2.361 11 Q HA 0.291 4.631 4.340 0.001 0.000 0.250 11 Q C -0.700 175.306 176.000 0.009 0.000 1.023 11 Q CA -0.055 55.775 55.803 0.044 0.000 0.915 11 Q CB 0.692 29.439 28.738 0.016 0.000 1.238 11 Q HN 0.220 nan 8.270 nan 0.000 0.451 12 V N 1.986 121.885 119.914 -0.024 0.000 2.876 12 V HA 0.418 4.539 4.120 0.001 0.000 0.312 12 V C -0.185 175.676 176.094 -0.388 0.000 1.085 12 V CA -0.764 61.398 62.300 -0.230 0.000 0.945 12 V CB 2.484 34.090 31.823 -0.362 0.000 1.017 12 V HN 0.597 nan 8.190 nan 0.000 0.428 13 T N 4.223 118.554 114.554 -0.372 0.000 2.788 13 T HA 0.598 4.948 4.350 0.001 0.000 0.296 13 T C -0.642 173.881 174.700 -0.295 0.000 1.009 13 T CA -0.027 61.921 62.100 -0.252 0.000 0.949 13 T CB 0.195 69.006 68.868 -0.095 0.000 0.946 13 T HN 0.303 nan 8.240 nan 0.000 0.453 14 F N 2.346 122.325 119.950 0.047 0.000 2.411 14 F HA 0.486 5.014 4.527 0.001 0.000 0.350 14 F C 1.025 176.872 175.800 0.079 0.000 1.114 14 F CA -1.124 56.908 58.000 0.053 0.000 1.135 14 F CB 0.759 39.770 39.000 0.018 0.000 1.120 14 F HN 0.150 nan 8.300 nan 0.000 0.495 15 R N 1.879 122.554 120.500 0.291 0.000 2.248 15 R HA 0.271 4.612 4.340 0.001 0.000 0.337 15 R C 0.053 176.574 176.300 0.368 0.000 1.085 15 R CA -0.313 55.974 56.100 0.312 0.000 0.934 15 R CB 0.239 30.689 30.300 0.251 0.000 1.034 15 R HN 0.746 nan 8.270 nan 0.000 0.465 16 T N -0.496 114.226 114.554 0.280 0.000 2.927 16 T HA 0.587 4.937 4.350 0.001 0.000 0.286 16 T C -0.155 174.458 174.700 -0.145 0.000 1.040 16 T CA -1.066 61.066 62.100 0.054 0.000 1.010 16 T CB 1.650 70.523 68.868 0.008 0.000 1.177 16 T HN 0.226 nan 8.240 nan 0.000 0.546 17 R N 2.024 122.285 120.500 -0.398 0.000 2.358 17 R HA 0.358 4.699 4.340 0.001 0.000 0.309 17 R C -0.834 175.261 176.300 -0.343 0.000 1.026 17 R CA -0.329 55.416 56.100 -0.593 0.000 0.909 17 R CB 1.424 31.131 30.300 -0.989 0.000 1.153 17 R HN 0.731 nan 8.270 nan 0.000 0.515 18 Q N 0.677 120.341 119.800 -0.228 0.000 2.307 18 Q HA 0.504 4.844 4.340 0.001 0.000 0.262 18 Q C 0.593 176.511 176.000 -0.136 0.000 0.961 18 Q CA -0.012 55.701 55.803 -0.149 0.000 0.882 18 Q CB 2.148 30.833 28.738 -0.088 0.000 1.264 18 Q HN 0.831 nan 8.270 nan 0.000 0.446 19 G N 2.844 111.571 108.800 -0.122 0.000 2.552 19 G HA2 -0.320 3.641 3.960 0.001 0.000 0.265 19 G HA3 -0.320 3.641 3.960 0.001 0.000 0.265 19 G C -0.085 174.745 174.900 -0.117 0.000 1.234 19 G CA 0.170 45.214 45.100 -0.094 0.000 0.944 19 G HN 0.878 nan 8.290 nan 0.000 0.568 20 D N 0.838 121.188 120.400 -0.083 0.000 2.491 20 D HA 0.245 4.885 4.640 0.001 0.000 0.228 20 D C 0.643 176.891 176.300 -0.087 0.000 1.183 20 D CA 0.622 54.574 54.000 -0.080 0.000 0.827 20 D CB -0.264 40.518 40.800 -0.030 0.000 0.989 20 D HN 0.966 nan 8.370 nan 0.000 0.494 21 K N -1.419 118.909 120.400 -0.121 0.000 2.444 21 K HA 0.554 4.874 4.320 0.001 0.000 0.252 21 K C -1.213 175.302 176.600 -0.141 0.000 0.993 21 K CA -1.049 55.199 56.287 -0.065 0.000 0.847 21 K CB 0.983 33.496 32.500 0.022 0.000 1.340 21 K HN -0.162 nan 8.250 nan 0.000 0.446 22 W N 1.234 122.532 121.300 -0.003 0.000 2.272 22 W HA 0.451 5.112 4.660 0.001 0.000 0.318 22 W C -0.707 175.804 176.519 -0.012 0.000 1.255 22 W CA -0.277 57.060 57.345 -0.014 0.000 1.200 22 W CB 1.540 31.007 29.460 0.011 0.000 1.170 22 W HN 0.153 nan 8.180 nan 0.000 0.549 23 V N 3.633 123.682 119.914 0.226 0.000 2.612 23 V HA 0.121 4.242 4.120 0.001 0.000 0.301 23 V C -0.843 175.340 176.094 0.147 0.000 1.059 23 V CA -1.085 61.297 62.300 0.135 0.000 0.886 23 V CB 1.563 33.416 31.823 0.051 0.000 1.007 23 V HN 0.315 nan 8.190 nan 0.000 0.426 24 D N 3.380 123.855 120.400 0.126 0.000 2.343 24 D HA 0.364 5.004 4.640 0.001 0.000 0.255 24 D C -0.220 176.138 176.300 0.096 0.000 1.187 24 D CA 0.192 54.260 54.000 0.113 0.000 0.875 24 D CB 1.833 42.677 40.800 0.073 0.000 1.136 24 D HN 0.263 nan 8.370 nan 0.000 0.469 25 V N 3.293 123.286 119.914 0.133 0.000 2.328 25 V HA 0.276 4.396 4.120 0.001 0.000 0.278 25 V C 0.727 176.916 176.094 0.158 0.000 1.021 25 V CA -0.732 61.645 62.300 0.129 0.000 0.838 25 V CB 1.203 33.107 31.823 0.134 0.000 0.999 25 V HN 0.645 nan 8.190 nan 0.000 0.447 26 T N 0.608 115.216 114.554 0.091 0.000 2.899 26 T HA 0.147 4.497 4.350 0.001 0.000 0.284 26 T C 1.280 176.051 174.700 0.118 0.000 1.004 26 T CA 0.265 62.403 62.100 0.063 0.000 1.043 26 T CB 1.534 70.426 68.868 0.041 0.000 1.013 26 T HN 0.512 nan 8.240 nan 0.000 0.518 27 T N 1.145 115.771 114.554 0.120 0.000 2.720 27 T HA -0.158 4.192 4.350 0.001 0.000 0.268 27 T C 2.190 177.085 174.700 0.326 0.000 1.037 27 T CA 2.233 64.506 62.100 0.288 0.000 1.144 27 T CB -0.929 68.096 68.868 0.262 0.000 0.864 27 T HN 0.879 nan 8.240 nan 0.000 0.444 28 S N 0.712 116.526 115.700 0.190 0.000 2.356 28 S HA -0.123 4.347 4.470 0.001 0.000 0.223 28 S C 2.034 176.706 174.600 0.119 0.000 1.032 28 S CA 1.588 59.884 58.200 0.161 0.000 1.005 28 S CB -0.678 62.581 63.200 0.098 0.000 0.867 28 S HN 0.716 nan 8.310 nan 0.000 0.449 29 E N 1.206 121.451 120.200 0.076 0.000 2.097 29 E HA -0.172 4.179 4.350 0.001 0.000 0.196 29 E C 2.064 178.651 176.600 -0.022 0.000 1.000 29 E CA 1.570 57.987 56.400 0.029 0.000 0.804 29 E CB -0.277 29.437 29.700 0.023 0.000 0.740 29 E HN 0.657 nan 8.360 nan 0.000 0.454 30 L N -0.871 120.312 121.223 -0.067 0.000 2.072 30 L HA -0.089 4.252 4.340 0.001 0.000 0.205 30 L C 2.155 178.760 176.870 -0.441 0.000 1.079 30 L CA 0.965 55.611 54.840 -0.322 0.000 0.752 30 L CB -0.278 41.445 42.059 -0.561 0.000 0.906 30 L HN 0.143 nan 8.230 nan 0.000 0.436 31 F N -1.285 118.691 119.950 0.044 0.000 2.505 31 F HA 0.082 4.610 4.527 0.001 0.000 0.289 31 F C 0.748 176.578 175.800 0.050 0.000 1.101 31 F CA -0.728 57.306 58.000 0.055 0.000 1.446 31 F CB -0.095 38.957 39.000 0.087 0.000 1.123 31 F HN -0.101 nan 8.300 nan 0.000 0.564 32 D N 1.800 122.324 120.400 0.207 0.000 2.533 32 D HA -0.073 4.568 4.640 0.001 0.000 0.236 32 D C 0.415 176.770 176.300 0.092 0.000 1.137 32 D CA 0.626 54.705 54.000 0.132 0.000 0.867 32 D CB -0.017 40.840 40.800 0.096 0.000 1.170 32 D HN 0.114 nan 8.370 nan 0.000 0.474 33 N N 1.215 119.966 118.700 0.084 0.000 2.710 33 N HA -0.255 4.486 4.740 0.001 0.000 0.249 33 N C -0.344 175.202 175.510 0.060 0.000 1.059 33 N CA 1.123 54.212 53.050 0.063 0.000 0.720 33 N CB -0.615 37.899 38.487 0.046 0.000 0.983 33 N HN 0.535 nan 8.380 nan 0.000 0.544 34 K N -0.735 119.714 120.400 0.081 0.000 2.532 34 K HA 0.364 4.685 4.320 0.001 0.000 0.265 34 K C -0.895 175.764 176.600 0.099 0.000 0.948 34 K CA -0.433 55.894 56.287 0.067 0.000 0.842 34 K CB 1.687 34.205 32.500 0.029 0.000 1.392 34 K HN -0.152 nan 8.250 nan 0.000 0.436 35 T N 1.935 116.539 114.554 0.083 0.000 2.753 35 T HA 0.390 4.741 4.350 0.001 0.000 0.297 35 T C -0.850 173.906 174.700 0.093 0.000 0.981 35 T CA -0.487 61.676 62.100 0.106 0.000 0.956 35 T CB 0.620 69.546 68.868 0.097 0.000 0.936 35 T HN 0.151 nan 8.240 nan 0.000 0.463 36 V N 5.075 125.072 119.914 0.138 0.000 2.680 36 V HA 0.559 4.680 4.120 0.001 0.000 0.309 36 V C -0.117 176.051 176.094 0.124 0.000 1.052 36 V CA -0.987 61.371 62.300 0.098 0.000 0.908 36 V CB 2.165 34.020 31.823 0.053 0.000 1.001 36 V HN 0.776 nan 8.190 nan 0.000 0.431 37 I N 3.357 123.946 120.570 0.031 0.000 2.412 37 I HA 0.635 4.805 4.170 0.001 0.000 0.296 37 I C -0.855 175.273 176.117 0.019 0.000 0.987 37 I CA -0.662 60.644 61.300 0.009 0.000 1.180 37 I CB 2.002 39.903 38.000 -0.165 0.000 1.340 37 I HN 0.288 nan 8.210 nan 0.000 0.455 38 V N 6.356 126.315 119.914 0.074 0.000 2.841 38 V HA 0.517 4.637 4.120 0.001 0.000 0.310 38 V C -1.061 175.029 176.094 -0.007 0.000 1.090 38 V CA -0.714 61.589 62.300 0.005 0.000 0.930 38 V CB 1.973 33.899 31.823 0.171 0.000 1.014 38 V HN 0.591 nan 8.190 nan 0.000 0.425 39 F N 0.833 120.565 119.950 -0.363 0.000 2.588 39 F HA 0.815 5.342 4.527 0.000 0.000 0.318 39 F C -0.426 175.132 175.800 -0.404 0.000 1.155 39 F CA -0.603 57.145 58.000 -0.420 0.000 0.967 39 F CB 1.536 40.219 39.000 -0.530 0.000 1.236 39 F HN 0.279 nan 8.300 nan 0.000 0.455 40 S N 3.979 119.373 115.700 -0.511 0.000 2.616 40 S HA 0.793 5.264 4.470 0.001 0.000 0.277 40 S C -0.517 174.028 174.600 -0.092 0.000 1.234 40 S CA -0.639 57.337 58.200 -0.374 0.000 1.028 40 S CB 1.162 64.099 63.200 -0.439 0.000 0.988 40 S HN 0.617 nan 8.310 nan 0.000 0.522 41 L N 3.406 124.618 121.223 -0.019 0.000 2.354 41 L HA 0.438 4.778 4.340 0.001 0.000 0.264 41 L C -1.511 175.407 176.870 0.079 0.000 1.008 41 L CA -2.225 52.665 54.840 0.083 0.000 0.819 41 L CB 2.161 44.298 42.059 0.130 0.000 1.339 41 L HN 0.427 nan 8.230 nan 0.000 0.420 42 P HA -0.055 nan 4.420 nan 0.000 0.217 42 P C 0.406 177.767 177.300 0.102 0.000 1.150 42 P CA 0.925 64.111 63.100 0.143 0.000 0.832 42 P CB 0.580 32.380 31.700 0.167 0.000 0.787 43 G N -1.631 107.165 108.800 -0.007 0.000 2.489 43 G HA2 0.493 4.453 3.960 0.001 0.000 0.291 43 G HA3 0.493 4.453 3.960 0.001 0.000 0.291 43 G C -1.700 172.922 174.900 -0.463 0.000 1.487 43 G CA -0.174 44.807 45.100 -0.198 0.000 0.795 43 G HN 0.192 nan 8.290 nan 0.000 0.513 44 A N -0.200 122.216 122.820 -0.672 0.000 2.388 44 A HA 0.737 5.058 4.320 0.001 0.000 0.257 44 A C 0.745 177.790 177.584 -0.898 0.000 1.095 44 A CA 0.539 51.711 52.037 -1.442 0.000 0.791 44 A CB -0.390 18.002 19.000 -1.014 0.000 1.029 44 A HN 1.736 nan 8.150 nan 0.000 0.489 45 F N -0.608 118.604 119.950 -1.229 0.000 2.666 45 F HA -0.290 4.237 4.527 0.001 0.000 0.458 45 F C 1.575 177.245 175.800 -0.217 0.000 0.561 45 F CA 1.415 59.140 58.000 -0.458 0.000 1.129 45 F CB -2.227 36.590 39.000 -0.305 0.000 1.751 45 F HN 0.862 nan 8.300 nan 0.000 0.275 46 T N -0.824 113.671 114.554 -0.098 0.000 2.802 46 T HA 0.395 4.746 4.350 0.001 0.000 0.305 46 T C -2.298 172.470 174.700 0.114 0.000 1.053 46 T CA -1.316 60.812 62.100 0.048 0.000 1.058 46 T CB 0.975 69.904 68.868 0.102 0.000 0.988 46 T HN -0.150 nan 8.240 nan 0.000 0.539 47 P HA 0.125 nan 4.420 nan 0.000 0.257 47 P C 0.776 178.187 177.300 0.185 0.000 1.189 47 P CA 0.032 63.225 63.100 0.154 0.000 0.780 47 P CB -0.131 31.645 31.700 0.127 0.000 0.772 48 T N 1.176 115.863 114.554 0.222 0.000 3.093 48 T HA -0.193 4.158 4.350 0.001 0.000 0.270 48 T C 1.082 175.985 174.700 0.338 0.000 1.170 48 T CA 0.893 63.161 62.100 0.281 0.000 1.072 48 T CB -1.069 67.984 68.868 0.309 0.000 0.863 48 T HN 0.551 nan 8.240 nan 0.000 0.562 49 C N 0.331 119.793 119.300 0.271 0.000 5.392 49 C HA -0.150 4.310 4.460 0.001 0.000 0.304 49 C C 0.942 176.128 174.990 0.326 0.000 2.150 49 C CA 0.842 60.014 59.018 0.257 0.000 1.997 49 C CB -2.224 25.624 27.740 0.180 0.000 2.789 49 C HN 0.645 nan 8.230 nan 0.000 0.461 50 S N -0.525 115.381 115.700 0.344 0.000 2.446 50 S HA 0.461 4.931 4.470 0.001 0.000 0.230 50 S C 0.523 175.214 174.600 0.152 0.000 1.051 50 S CA 0.455 58.805 58.200 0.250 0.000 1.113 50 S CB 0.861 64.254 63.200 0.321 0.000 1.184 50 S HN 0.911 nan 8.310 nan 0.000 0.435 51 S N 2.286 118.059 115.700 0.123 0.000 2.889 51 S HA -0.018 4.452 4.470 0.001 0.000 0.235 51 S C 1.213 175.844 174.600 0.051 0.000 0.978 51 S CA 0.692 58.948 58.200 0.094 0.000 1.010 51 S CB -0.587 62.661 63.200 0.080 0.000 0.799 51 S HN 0.851 nan 8.310 nan 0.000 0.534 52 S N -1.164 114.561 115.700 0.041 0.000 2.727 52 S HA 0.158 4.628 4.470 0.001 0.000 0.249 52 S C 1.275 175.830 174.600 -0.076 0.000 1.079 52 S CA 0.149 58.340 58.200 -0.015 0.000 0.912 52 S CB -0.637 62.555 63.200 -0.012 0.000 0.861 52 S HN 0.507 nan 8.310 nan 0.000 0.484 53 H N 2.382 121.335 119.070 -0.196 0.000 2.296 53 H HA -0.097 4.460 4.556 0.001 0.000 0.291 53 H C 2.034 177.218 175.328 -0.240 0.000 1.074 53 H CA 2.529 58.354 56.048 -0.373 0.000 1.176 53 H CB -0.674 28.588 29.762 -0.833 0.000 1.357 53 H HN 0.286 nan 8.280 nan 0.000 0.520 54 L N 0.500 121.693 121.223 -0.050 0.000 2.043 54 L HA -0.071 4.269 4.340 0.001 0.000 0.212 54 L C -0.873 175.973 176.870 -0.040 0.000 1.075 54 L CA 1.840 56.684 54.840 0.007 0.000 0.752 54 L CB -1.259 40.829 42.059 0.049 0.000 0.891 54 L HN 0.312 nan 8.230 nan 0.000 0.432 55 P HA -0.178 nan 4.420 nan 0.000 0.214 55 P C 1.523 178.770 177.300 -0.088 0.000 1.163 55 P CA 1.278 64.343 63.100 -0.058 0.000 0.883 55 P CB -0.103 31.569 31.700 -0.048 0.000 0.788 56 R N -1.120 119.285 120.500 -0.158 0.000 2.139 56 R HA -0.174 4.166 4.340 0.001 0.000 0.243 56 R C 2.107 178.250 176.300 -0.262 0.000 1.145 56 R CA 1.721 57.684 56.100 -0.228 0.000 0.976 56 R CB -1.640 28.469 30.300 -0.319 0.000 0.866 56 R HN 0.233 nan 8.270 nan 0.000 0.449 57 Y N -0.573 119.559 120.300 -0.280 0.000 2.220 57 Y HA -0.081 4.469 4.550 0.001 0.000 0.291 57 Y C 2.175 178.057 175.900 -0.030 0.000 1.129 57 Y CA 1.770 59.755 58.100 -0.191 0.000 1.161 57 Y CB -0.310 37.888 38.460 -0.438 0.000 0.997 57 Y HN 0.237 nan 8.280 nan 0.000 0.522 58 N N 0.460 119.223 118.700 0.104 0.000 2.223 58 N HA -0.213 4.527 4.740 0.001 0.000 0.185 58 N C 1.735 177.256 175.510 0.019 0.000 1.016 58 N CA 1.502 54.593 53.050 0.068 0.000 0.863 58 N CB -0.143 38.362 38.487 0.030 0.000 0.983 58 N HN 0.472 nan 8.380 nan 0.000 0.429 59 E N -0.257 119.927 120.200 -0.028 0.000 2.107 59 E HA -0.074 4.277 4.350 0.001 0.000 0.191 59 E C 1.317 177.863 176.600 -0.090 0.000 0.982 59 E CA 0.786 57.149 56.400 -0.062 0.000 0.809 59 E CB -0.025 29.625 29.700 -0.083 0.000 0.756 59 E HN 0.420 nan 8.360 nan 0.000 0.459 60 L N 0.322 121.472 121.223 -0.121 0.000 2.592 60 L HA 0.218 4.559 4.340 0.001 0.000 0.227 60 L C 2.298 179.045 176.870 -0.206 0.000 1.127 60 L CA 0.176 54.853 54.840 -0.273 0.000 0.884 60 L CB -0.026 41.736 42.059 -0.496 0.000 1.065 60 L HN 0.174 nan 8.230 nan 0.000 0.457 61 A N 1.484 124.349 122.820 0.075 0.000 1.892 61 A HA -0.149 4.172 4.320 0.001 0.000 0.218 61 A C -0.078 177.558 177.584 0.086 0.000 1.188 61 A CA 1.749 53.916 52.037 0.217 0.000 0.631 61 A CB -1.625 17.468 19.000 0.155 0.000 0.822 61 A HN 0.263 nan 8.150 nan 0.000 0.447 62 P HA -0.122 nan 4.420 nan 0.000 0.216 62 P C 1.579 178.836 177.300 -0.072 0.000 1.150 62 P CA 1.517 64.591 63.100 -0.044 0.000 0.843 62 P CB -0.134 31.522 31.700 -0.074 0.000 0.787 63 V N -1.572 118.243 119.914 -0.165 0.000 2.358 63 V HA -0.220 3.901 4.120 0.001 0.000 0.246 63 V C 2.113 178.151 176.094 -0.093 0.000 1.047 63 V CA 1.711 63.871 62.300 -0.234 0.000 1.035 63 V CB -1.445 30.091 31.823 -0.479 0.000 0.658 63 V HN 0.039 nan 8.190 nan 0.000 0.452 64 F N 0.227 120.196 119.950 0.032 0.000 2.171 64 F HA -0.139 4.388 4.527 0.001 0.000 0.300 64 F C 2.524 178.374 175.800 0.083 0.000 1.090 64 F CA 1.094 59.141 58.000 0.078 0.000 1.293 64 F CB -0.247 38.786 39.000 0.056 0.000 1.013 64 F HN 0.045 nan 8.300 nan 0.000 0.486 65 K N 0.728 121.246 120.400 0.197 0.000 2.057 65 K HA -0.188 4.133 4.320 0.001 0.000 0.206 65 K C 1.896 178.519 176.600 0.039 0.000 1.050 65 K CA 1.081 57.428 56.287 0.100 0.000 0.935 65 K CB -0.667 31.861 32.500 0.047 0.000 0.715 65 K HN 0.243 nan 8.250 nan 0.000 0.439 66 K N 0.218 120.601 120.400 -0.028 0.000 2.211 66 K HA -0.159 4.162 4.320 0.001 0.000 0.204 66 K C 0.843 177.293 176.600 -0.249 0.000 1.047 66 K CA 1.320 57.503 56.287 -0.173 0.000 0.935 66 K CB -0.007 32.321 32.500 -0.286 0.000 0.728 66 K HN 0.149 nan 8.250 nan 0.000 0.452 67 Y N -0.790 119.515 120.300 0.008 0.000 2.571 67 Y HA 0.204 4.755 4.550 0.001 0.000 0.275 67 Y C 1.237 177.169 175.900 0.053 0.000 1.179 67 Y CA 0.216 58.333 58.100 0.028 0.000 1.242 67 Y CB 1.278 39.755 38.460 0.029 0.000 1.126 67 Y HN 0.334 nan 8.280 nan 0.000 0.524 68 G N -0.678 108.212 108.800 0.150 0.000 2.259 68 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 68 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 68 G C -0.037 174.933 174.900 0.116 0.000 1.001 68 G CA -0.094 45.076 45.100 0.117 0.000 0.627 68 G HN 0.031 nan 8.290 nan 0.000 0.501 69 V N 2.619 122.626 119.914 0.155 0.000 2.529 69 V HA 0.213 4.334 4.120 0.001 0.000 0.292 69 V C 1.280 177.426 176.094 0.086 0.000 1.028 69 V CA 0.805 63.179 62.300 0.123 0.000 1.074 69 V CB 1.240 33.152 31.823 0.147 0.000 0.958 69 V HN 0.336 nan 8.190 nan 0.000 0.481 70 D N 2.026 122.457 120.400 0.052 0.000 2.144 70 D HA 0.042 4.683 4.640 0.001 0.000 0.207 70 D C 0.311 176.612 176.300 0.002 0.000 0.970 70 D CA 1.070 55.084 54.000 0.023 0.000 0.853 70 D CB 0.401 41.206 40.800 0.008 0.000 1.007 70 D HN 0.602 nan 8.370 nan 0.000 0.469 71 D N -0.138 120.249 120.400 -0.022 0.000 2.601 71 D HA 0.446 5.087 4.640 0.001 0.000 0.230 71 D C -0.370 175.895 176.300 -0.059 0.000 1.106 71 D CA -0.434 53.533 54.000 -0.056 0.000 0.873 71 D CB 2.922 43.647 40.800 -0.125 0.000 1.515 71 D HN -0.084 nan 8.370 nan 0.000 0.468 72 I N 2.116 122.651 120.570 -0.059 0.000 2.410 72 I HA 0.286 4.457 4.170 0.001 0.000 0.286 72 I C -0.486 175.544 176.117 -0.147 0.000 1.009 72 I CA -0.508 60.752 61.300 -0.065 0.000 1.111 72 I CB 1.361 39.378 38.000 0.029 0.000 1.262 72 I HN 0.049 nan 8.210 nan 0.000 0.443 73 L N 6.467 127.545 121.223 -0.242 0.000 2.330 73 L HA 0.689 5.029 4.340 0.001 0.000 0.271 73 L C -0.554 175.875 176.870 -0.734 0.000 1.013 73 L CA -1.167 53.434 54.840 -0.398 0.000 0.816 73 L CB 2.050 43.895 42.059 -0.357 0.000 1.287 73 L HN 0.196 nan 8.230 nan 0.000 0.435 74 V N 2.560 121.936 119.914 -0.898 0.000 2.417 74 V HA 0.476 4.597 4.120 0.001 0.000 0.291 74 V C -0.142 175.488 176.094 -0.774 0.000 1.024 74 V CA -0.611 60.916 62.300 -1.288 0.000 0.861 74 V CB 2.003 32.994 31.823 -1.386 0.000 0.985 74 V HN 0.450 nan 8.190 nan 0.000 0.436 75 V N 3.463 123.006 119.914 -0.619 0.000 2.540 75 V HA 0.758 4.878 4.120 0.001 0.000 0.302 75 V C -0.114 175.864 176.094 -0.193 0.000 1.035 75 V CA -0.241 61.853 62.300 -0.343 0.000 0.873 75 V CB 1.887 33.595 31.823 -0.191 0.000 0.992 75 V HN 0.875 nan 8.190 nan 0.000 0.428 76 S N 2.554 118.195 115.700 -0.099 0.000 2.536 76 S HA 0.536 5.006 4.470 0.001 0.000 0.271 76 S C -0.741 173.878 174.600 0.033 0.000 1.134 76 S CA -0.443 57.747 58.200 -0.016 0.000 0.897 76 S CB 2.041 65.227 63.200 -0.023 0.000 1.094 76 S HN 0.457 nan 8.310 nan 0.000 0.473 77 V N 5.012 124.968 119.914 0.071 0.000 2.149 77 V HA 0.321 4.442 4.120 0.001 0.000 0.245 77 V C -0.226 175.907 176.094 0.064 0.000 1.349 77 V CA 0.122 62.483 62.300 0.101 0.000 1.289 77 V CB -1.445 30.455 31.823 0.129 0.000 1.401 77 V HN 0.722 nan 8.190 nan 0.000 0.501 78 N N 1.413 120.151 118.700 0.063 0.000 2.647 78 N HA 0.525 5.266 4.740 0.001 0.000 0.266 78 N C -1.036 174.537 175.510 0.105 0.000 1.373 78 N CA -0.962 52.126 53.050 0.062 0.000 0.807 78 N CB 1.769 40.276 38.487 0.033 0.000 1.513 78 N HN 0.572 nan 8.380 nan 0.000 0.505 79 D N -2.146 118.335 120.400 0.135 0.000 2.388 79 D HA 0.257 4.898 4.640 0.001 0.000 0.254 79 D C 0.812 177.184 176.300 0.121 0.000 1.111 79 D CA -0.594 53.510 54.000 0.173 0.000 0.993 79 D CB 0.524 41.479 40.800 0.259 0.000 1.118 79 D HN 0.544 nan 8.370 nan 0.000 0.502 80 T N -1.589 112.985 114.554 0.033 0.000 2.746 80 T HA -0.181 4.170 4.350 0.001 0.000 0.267 80 T C 1.647 176.242 174.700 -0.176 0.000 1.039 80 T CA 0.862 62.880 62.100 -0.138 0.000 1.142 80 T CB -0.832 67.824 68.868 -0.353 0.000 0.866 80 T HN 0.399 nan 8.240 nan 0.000 0.444 81 F N 1.779 121.728 119.950 -0.002 0.000 2.065 81 F HA -0.025 4.502 4.527 0.001 0.000 0.298 81 F C 1.871 177.708 175.800 0.061 0.000 1.112 81 F CA 0.529 58.527 58.000 -0.005 0.000 1.212 81 F CB -1.058 37.946 39.000 0.005 0.000 0.975 81 F HN -0.012 nan 8.300 nan 0.000 0.476 85 A N 0.134 123.018 122.820 0.107 0.000 2.032 85 A HA -0.144 4.176 4.320 0.001 0.000 0.221 85 A C 1.830 179.584 177.584 0.282 0.000 1.165 85 A CA 1.799 53.966 52.037 0.217 0.000 0.645 85 A CB -0.711 18.487 19.000 0.330 0.000 0.807 85 A HN 0.535 nan 8.150 nan 0.000 0.453 86 W N 0.512 121.742 121.300 -0.117 0.000 2.525 86 W HA 0.048 4.708 4.660 -0.000 0.000 0.288 86 W C 2.026 178.320 176.519 -0.375 0.000 1.200 86 W CA 1.248 58.291 57.345 -0.503 0.000 1.349 86 W CB -0.142 28.909 29.460 -0.681 0.000 1.102 86 W HN 0.218 nan 8.180 nan 0.000 0.558 87 K N 0.732 120.811 120.400 -0.534 0.000 2.152 87 K HA -0.247 4.074 4.320 0.001 0.000 0.206 87 K C 1.651 177.906 176.600 -0.575 0.000 1.048 87 K CA 1.909 57.529 56.287 -1.113 0.000 0.933 87 K CB -0.214 31.370 32.500 -1.526 0.000 0.721 87 K HN 0.067 nan 8.250 nan 0.000 0.447 88 E N 0.973 120.979 120.200 -0.323 0.000 2.347 88 E HA -0.112 4.238 4.350 0.001 0.000 0.196 88 E C 1.083 177.612 176.600 -0.119 0.000 1.008 88 E CA 1.212 57.505 56.400 -0.179 0.000 0.852 88 E CB 0.018 29.666 29.700 -0.086 0.000 0.783 88 E HN 0.304 nan 8.360 nan 0.000 0.505 89 D N -0.380 119.949 120.400 -0.118 0.000 2.178 89 D HA -0.059 4.582 4.640 0.001 0.000 0.217 89 D C 1.523 177.744 176.300 -0.130 0.000 0.992 89 D CA 0.868 54.842 54.000 -0.044 0.000 0.895 89 D CB 0.015 40.857 40.800 0.071 0.000 1.031 89 D HN -0.005 nan 8.370 nan 0.000 0.453 90 E N 0.936 120.969 120.200 -0.279 0.000 2.233 90 E HA -0.189 4.162 4.350 0.001 0.000 0.199 90 E C 0.145 176.634 176.600 -0.186 0.000 1.004 90 E CA 0.625 56.861 56.400 -0.274 0.000 0.819 90 E CB -0.244 29.160 29.700 -0.493 0.000 0.738 90 E HN 0.351 nan 8.360 nan 0.000 0.478 91 K N 0.565 120.842 120.400 -0.205 0.000 4.040 91 K HA -0.144 4.176 4.320 0.001 0.000 0.279 91 K C -0.827 175.709 176.600 -0.107 0.000 0.890 91 K CA 0.363 56.560 56.287 -0.150 0.000 0.782 91 K CB -1.366 31.076 32.500 -0.097 0.000 1.613 91 K HN -0.051 nan 8.250 nan 0.000 0.440 92 S N 1.118 116.759 115.700 -0.097 0.000 2.328 92 S HA 0.069 4.539 4.470 0.001 0.000 0.204 92 S C 1.094 175.695 174.600 0.003 0.000 1.475 92 S CA -0.574 57.616 58.200 -0.017 0.000 1.148 92 S CB 0.940 64.165 63.200 0.041 0.000 1.077 92 S HN 0.515 nan 8.310 nan 0.000 0.479 93 E N 1.752 121.933 120.200 -0.032 0.000 2.267 93 E HA -0.197 4.154 4.350 0.001 0.000 0.197 93 E C 0.787 177.382 176.600 -0.008 0.000 0.998 93 E CA 1.106 57.486 56.400 -0.034 0.000 0.830 93 E CB -0.138 29.536 29.700 -0.042 0.000 0.751 93 E HN 0.359 nan 8.360 nan 0.000 0.491 94 N N 1.178 119.885 118.700 0.012 0.000 2.461 94 N HA 0.119 4.859 4.740 0.001 0.000 0.188 94 N C 0.502 176.036 175.510 0.040 0.000 1.134 94 N CA 0.645 53.710 53.050 0.024 0.000 0.878 94 N CB 0.286 38.793 38.487 0.033 0.000 0.972 94 N HN 0.500 nan 8.380 nan 0.000 0.456 95 I N -2.776 117.826 120.570 0.055 0.000 2.730 95 I HA 0.458 4.628 4.170 0.001 0.000 0.298 95 I C -0.800 175.353 176.117 0.059 0.000 1.089 95 I CA -0.825 60.490 61.300 0.025 0.000 1.041 95 I CB 2.200 40.196 38.000 -0.008 0.000 1.235 95 I HN -0.348 nan 8.210 nan 0.000 0.423 96 S N 4.047 119.723 115.700 -0.040 0.000 2.537 96 S HA 0.581 5.052 4.470 0.001 0.000 0.275 96 S C -0.746 173.824 174.600 -0.050 0.000 1.272 96 S CA -0.288 57.905 58.200 -0.012 0.000 1.050 96 S CB 0.638 63.769 63.200 -0.114 0.000 0.961 96 S HN 0.383 nan 8.310 nan 0.000 0.496 97 F N 2.285 122.093 119.950 -0.236 0.000 2.404 97 F HA 0.467 4.995 4.527 0.001 0.000 0.354 97 F C -0.087 175.549 175.800 -0.275 0.000 1.122 97 F CA -1.144 56.709 58.000 -0.244 0.000 1.080 97 F CB 0.520 39.411 39.000 -0.182 0.000 1.131 97 F HN 0.290 nan 8.300 nan 0.000 0.471 98 I N 6.809 127.215 120.570 -0.274 0.000 2.328 98 I HA 0.273 4.444 4.170 0.001 0.000 0.287 98 I C -2.071 173.807 176.117 -0.398 0.000 1.012 98 I CA -2.537 58.479 61.300 -0.474 0.000 1.195 98 I CB 1.329 38.868 38.000 -0.767 0.000 1.350 98 I HN 0.263 nan 8.210 nan 0.000 0.464 99 P HA 0.106 nan 4.420 nan 0.000 0.247 99 P C -0.436 176.868 177.300 0.006 0.000 1.756 99 P CA -0.285 62.766 63.100 -0.082 0.000 1.117 99 P CB 0.244 31.952 31.700 0.013 0.000 1.869 100 D N 2.282 122.683 120.400 0.002 0.000 3.032 100 D HA 0.119 4.760 4.640 0.001 0.000 0.241 100 D C 1.886 178.333 176.300 0.245 0.000 1.196 100 D CA -0.115 54.057 54.000 0.287 0.000 0.927 100 D CB -0.698 40.291 40.800 0.315 0.000 1.129 100 D HN 0.305 nan 8.370 nan 0.000 0.458 101 G N 0.921 109.851 108.800 0.216 0.000 2.479 101 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 101 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 101 G C 1.437 176.435 174.900 0.164 0.000 1.115 101 G CA 0.274 45.479 45.100 0.175 0.000 0.757 101 G HN 0.338 nan 8.290 nan 0.000 0.560 102 N N 0.229 119.038 118.700 0.180 0.000 2.280 102 N HA 0.110 4.850 4.740 0.001 0.000 0.192 102 N C 1.756 177.350 175.510 0.140 0.000 1.109 102 N CA 0.796 53.929 53.050 0.138 0.000 0.855 102 N CB 0.394 38.949 38.487 0.114 0.000 0.974 102 N HN 0.356 nan 8.380 nan 0.000 0.482 103 G N 1.493 110.401 108.800 0.181 0.000 2.175 103 G HA2 -0.388 3.573 3.960 0.001 0.000 0.265 103 G HA3 -0.388 3.573 3.960 0.001 0.000 0.265 103 G C 0.855 175.861 174.900 0.177 0.000 0.979 103 G CA 0.982 46.190 45.100 0.180 0.000 0.663 103 G HN 0.488 nan 8.290 nan 0.000 0.533 104 E N -0.758 119.551 120.200 0.182 0.000 2.023 104 E HA -0.130 4.221 4.350 0.001 0.000 0.196 104 E C 2.047 178.753 176.600 0.177 0.000 1.003 104 E CA 1.445 57.928 56.400 0.139 0.000 0.809 104 E CB -0.207 29.552 29.700 0.097 0.000 0.755 104 E HN 0.605 nan 8.360 nan 0.000 0.449 105 F N 1.385 121.429 119.950 0.157 0.000 2.095 105 F HA -0.201 4.327 4.527 0.001 0.000 0.298 105 F C 2.394 178.298 175.800 0.172 0.000 1.104 105 F CA 2.085 60.203 58.000 0.197 0.000 1.232 105 F CB -0.687 38.582 39.000 0.449 0.000 0.987 105 F HN 0.017 nan 8.300 nan 0.000 0.475 106 T N 0.058 114.783 114.554 0.285 0.000 2.720 106 T HA -0.220 4.131 4.350 0.001 0.000 0.268 106 T C 1.904 176.626 174.700 0.037 0.000 1.037 106 T CA 1.552 63.764 62.100 0.188 0.000 1.144 106 T CB -0.349 68.677 68.868 0.263 0.000 0.864 106 T HN 0.269 nan 8.240 nan 0.000 0.444 107 E N 1.103 121.329 120.200 0.042 0.000 2.031 107 E HA -0.032 4.318 4.350 0.001 0.000 0.193 107 E C 1.526 178.081 176.600 -0.076 0.000 0.994 107 E CA 0.744 57.142 56.400 -0.002 0.000 0.800 107 E CB -0.787 28.925 29.700 0.021 0.000 0.752 107 E HN 0.479 nan 8.360 nan 0.000 0.447 113 V N 2.391 122.388 119.914 0.138 0.000 2.962 113 V HA 0.897 5.018 4.120 0.001 0.000 0.313 113 V C 0.454 176.621 176.094 0.122 0.000 1.099 113 V CA -0.282 62.085 62.300 0.112 0.000 0.971 113 V CB 2.104 34.030 31.823 0.172 0.000 1.028 113 V HN 0.895 nan 8.190 nan 0.000 0.430 114 G N 0.896 109.746 108.800 0.082 0.000 2.372 114 G HA2 0.567 4.527 3.960 0.001 0.000 0.283 114 G HA3 0.567 4.527 3.960 0.001 0.000 0.283 114 G C -0.132 174.817 174.900 0.081 0.000 1.177 114 G CA -0.359 44.788 45.100 0.078 0.000 0.842 114 G HN 0.751 nan 8.290 nan 0.000 0.503 115 K N 1.757 122.204 120.400 0.079 0.000 3.012 115 K HA 0.116 4.437 4.320 0.001 0.000 0.207 115 K C 0.415 177.003 176.600 -0.020 0.000 1.130 115 K CA -0.159 56.138 56.287 0.016 0.000 1.021 115 K CB 1.244 33.754 32.500 0.016 0.000 0.736 115 K HN 0.399 nan 8.250 nan 0.000 0.448 116 E N 1.399 121.608 120.200 0.016 0.000 2.267 116 E HA -0.212 4.138 4.350 0.001 0.000 0.197 116 E C 1.379 177.966 176.600 -0.021 0.000 0.998 116 E CA 1.436 57.847 56.400 0.019 0.000 0.830 116 E CB -0.038 29.677 29.700 0.025 0.000 0.751 116 E HN 0.407 nan 8.360 nan 0.000 0.491 117 D N -0.264 120.101 120.400 -0.058 0.000 2.348 117 D HA -0.130 4.511 4.640 0.001 0.000 0.216 117 D C 1.068 177.291 176.300 -0.129 0.000 0.970 117 D CA 0.570 54.526 54.000 -0.074 0.000 0.889 117 D CB 0.113 40.873 40.800 -0.067 0.000 0.912 117 D HN 0.199 nan 8.370 nan 0.000 0.524 118 L N -0.798 120.285 121.223 -0.234 0.000 2.817 118 L HA 0.365 4.706 4.340 0.001 0.000 0.248 118 L C 1.607 178.428 176.870 -0.083 0.000 1.133 118 L CA 0.591 55.202 54.840 -0.383 0.000 0.935 118 L CB 0.466 41.840 42.059 -1.142 0.000 1.266 118 L HN 0.260 nan 8.230 nan 0.000 0.535 119 G N -0.649 108.181 108.800 0.050 0.000 2.149 119 G HA2 -0.310 3.650 3.960 0.001 0.000 0.235 119 G HA3 -0.310 3.650 3.960 0.001 0.000 0.235 119 G C 0.723 175.888 174.900 0.441 0.000 1.018 119 G CA 0.314 45.539 45.100 0.208 0.000 0.728 119 G HN 0.375 nan 8.290 nan 0.000 0.508 120 F N 0.786 120.751 119.950 0.024 0.000 2.695 120 F HA 0.344 4.871 4.527 0.001 0.000 0.303 120 F C 2.071 177.894 175.800 0.038 0.000 1.091 120 F CA -0.105 57.912 58.000 0.029 0.000 1.300 120 F CB 0.383 39.401 39.000 0.031 0.000 1.071 120 F HN 0.665 nan 8.300 nan 0.000 0.578 121 G N 1.536 110.468 108.800 0.220 0.000 2.574 121 G HA2 -0.338 3.622 3.960 0.001 0.000 0.282 121 G HA3 -0.338 3.622 3.960 0.001 0.000 0.282 121 G C -0.458 174.532 174.900 0.149 0.000 1.257 121 G CA -0.432 44.754 45.100 0.142 0.000 0.956 121 G HN 0.161 nan 8.290 nan 0.000 0.560 122 K N 1.451 121.926 120.400 0.124 0.000 2.297 122 K HA 0.644 4.965 4.320 0.001 0.000 0.286 122 K C 0.730 177.422 176.600 0.153 0.000 1.053 122 K CA 0.035 56.398 56.287 0.126 0.000 0.940 122 K CB 0.879 33.438 32.500 0.099 0.000 1.019 122 K HN 0.551 nan 8.250 nan 0.000 0.475 123 R N 0.402 121.010 120.500 0.181 0.000 2.885 123 R HA 0.424 4.764 4.340 0.001 0.000 0.260 123 R C -0.513 175.920 176.300 0.221 0.000 1.107 123 R CA -0.963 55.256 56.100 0.198 0.000 0.978 123 R CB 1.201 31.648 30.300 0.246 0.000 1.227 123 R HN 0.608 nan 8.270 nan 0.000 0.473 124 S N 0.241 116.078 115.700 0.228 0.000 2.601 124 S HA 0.307 4.777 4.470 0.001 0.000 0.271 124 S C -0.607 174.200 174.600 0.346 0.000 1.305 124 S CA -0.693 57.683 58.200 0.294 0.000 1.022 124 S CB 0.546 63.916 63.200 0.283 0.000 0.940 124 S HN 0.419 nan 8.310 nan 0.000 0.525 125 W N 4.321 125.754 121.300 0.222 0.000 2.313 125 W HA 0.382 5.043 4.660 0.001 0.000 0.328 125 W C -0.311 176.388 176.519 0.300 0.000 1.197 125 W CA -0.956 56.511 57.345 0.204 0.000 1.235 125 W CB 0.668 30.223 29.460 0.158 0.000 1.158 125 W HN 0.714 nan 8.180 nan 0.000 0.578 126 R N 4.735 125.024 120.500 -0.353 0.000 2.458 126 R HA 0.050 4.391 4.340 0.001 0.000 0.303 126 R C -1.135 175.280 176.300 0.193 0.000 1.013 126 R CA 0.646 56.676 56.100 -0.117 0.000 1.026 126 R CB -0.082 30.050 30.300 -0.279 0.000 0.948 126 R HN 0.420 nan 8.270 nan 0.000 0.417 127 Y N -1.247 119.179 120.300 0.211 0.000 2.662 127 Y HA 0.496 5.047 4.550 0.001 0.000 0.334 127 Y C -1.195 174.889 175.900 0.307 0.000 1.185 127 Y CA -1.244 57.023 58.100 0.277 0.000 1.074 127 Y CB 0.870 39.499 38.460 0.282 0.000 1.330 127 Y HN 0.548 nan 8.280 nan 0.000 0.458 131 V N 4.152 124.191 119.914 0.209 0.000 2.407 131 V HA 0.555 4.676 4.120 0.001 0.000 0.291 131 V C -0.248 175.966 176.094 0.199 0.000 1.018 131 V CA -0.710 61.708 62.300 0.197 0.000 0.842 131 V CB 1.646 33.626 31.823 0.261 0.000 0.996 131 V HN 0.647 nan 8.190 nan 0.000 0.426 132 K N 3.544 124.030 120.400 0.144 0.000 2.316 132 K HA 0.371 4.692 4.320 0.001 0.000 0.267 132 K C 0.326 176.996 176.600 0.115 0.000 1.025 132 K CA -0.550 55.813 56.287 0.128 0.000 0.896 132 K CB 0.620 33.182 32.500 0.103 0.000 1.124 132 K HN 0.714 nan 8.250 nan 0.000 0.451 133 N N 2.400 121.181 118.700 0.135 0.000 2.725 133 N HA -0.256 4.484 4.740 0.001 0.000 0.251 133 N C 0.538 176.119 175.510 0.119 0.000 1.031 133 N CA 1.391 54.515 53.050 0.123 0.000 0.720 133 N CB -1.040 37.498 38.487 0.085 0.000 0.930 133 N HN 1.019 nan 8.380 nan 0.000 0.543 134 G N -2.804 106.087 108.800 0.151 0.000 2.225 134 G HA2 -0.279 3.681 3.960 0.001 0.000 0.254 134 G HA3 -0.279 3.681 3.960 0.001 0.000 0.254 134 G C 0.044 174.934 174.900 -0.018 0.000 0.988 134 G CA 0.267 45.402 45.100 0.059 0.000 0.625 134 G HN 0.814 nan 8.290 nan 0.000 0.527 135 V N 2.147 122.073 119.914 0.019 0.000 2.350 135 V HA 0.488 4.609 4.120 0.001 0.000 0.276 135 V C 1.038 177.137 176.094 0.008 0.000 1.028 135 V CA -0.717 61.584 62.300 0.001 0.000 0.860 135 V CB 1.682 33.515 31.823 0.018 0.000 0.990 135 V HN 0.311 nan 8.190 nan 0.000 0.453 136 V N 5.102 125.002 119.914 -0.023 0.000 2.475 136 V HA -0.011 4.109 4.120 0.001 0.000 0.292 136 V C 1.316 177.418 176.094 0.014 0.000 1.003 136 V CA 0.639 62.935 62.300 -0.007 0.000 1.120 136 V CB 0.401 32.199 31.823 -0.043 0.000 0.937 136 V HN 1.042 nan 8.190 nan 0.000 0.476 137 E N 3.631 123.863 120.200 0.053 0.000 2.079 137 E HA 0.053 4.404 4.350 0.001 0.000 0.191 137 E C 0.926 177.545 176.600 0.032 0.000 0.961 137 E CA 0.408 56.847 56.400 0.066 0.000 0.823 137 E CB 0.521 30.297 29.700 0.125 0.000 0.789 137 E HN 0.591 nan 8.360 nan 0.000 0.459 141 I N 1.953 122.705 120.570 0.303 0.000 2.352 141 I HA 0.229 4.400 4.170 0.001 0.000 0.290 141 I C 0.570 176.914 176.117 0.377 0.000 1.036 141 I CA -0.504 61.011 61.300 0.360 0.000 1.336 141 I CB 0.928 39.061 38.000 0.222 0.000 1.407 141 I HN 0.403 nan 8.210 nan 0.000 0.497 142 E N 9.452 129.899 120.200 0.413 0.000 2.442 142 E HA 0.103 4.453 4.350 0.001 0.000 0.262 142 E C -2.148 174.700 176.600 0.412 0.000 1.004 142 E CA -1.005 55.564 56.400 0.282 0.000 0.928 142 E CB 0.441 30.128 29.700 -0.020 0.000 0.937 142 E HN 0.277 nan 8.360 nan 0.000 0.446 143 P HA 0.086 nan 4.420 nan 0.000 0.276 143 P C -0.402 177.076 177.300 0.296 0.000 1.252 143 P CA -0.388 62.858 63.100 0.243 0.000 0.802 143 P CB 0.646 32.431 31.700 0.142 0.000 1.035 144 N N 1.147 120.008 118.700 0.269 0.000 2.843 144 N HA 0.043 4.783 4.740 0.001 0.000 0.284 144 N C -0.543 175.048 175.510 0.135 0.000 1.274 144 N CA 0.166 53.378 53.050 0.270 0.000 1.045 144 N CB -0.192 38.401 38.487 0.177 0.000 1.370 144 N HN 0.395 nan 8.380 nan 0.000 0.525 145 E N 0.332 120.587 120.200 0.091 0.000 2.191 145 E HA 0.421 4.772 4.350 0.001 0.000 0.274 145 E C -2.180 174.424 176.600 0.007 0.000 0.948 145 E CA -1.739 54.687 56.400 0.043 0.000 0.802 145 E CB 0.964 30.686 29.700 0.036 0.000 1.137 145 E HN 0.193 nan 8.360 nan 0.000 0.397 146 P HA 0.265 nan 4.420 nan 0.000 0.273 146 P C 0.209 177.492 177.300 -0.028 0.000 1.250 146 P CA 0.117 63.206 63.100 -0.018 0.000 0.793 146 P CB 0.493 32.189 31.700 -0.008 0.000 1.011 147 G N 0.100 108.876 108.800 -0.040 0.000 2.482 147 G HA2 -0.173 3.787 3.960 0.001 0.000 0.214 147 G HA3 -0.173 3.787 3.960 0.001 0.000 0.214 147 G C -0.752 174.109 174.900 -0.065 0.000 1.271 147 G CA -0.249 44.830 45.100 -0.036 0.000 0.944 147 G HN 0.696 nan 8.290 nan 0.000 0.568 148 D N 1.777 122.151 120.400 -0.044 0.000 2.479 148 D HA 0.358 4.999 4.640 0.001 0.000 0.257 148 D C -0.601 175.602 176.300 -0.163 0.000 1.230 148 D CA -0.619 53.347 54.000 -0.056 0.000 0.912 148 D CB 0.946 41.752 40.800 0.011 0.000 1.130 148 D HN 0.115 nan 8.370 nan 0.000 0.515 149 P HA -0.018 nan 4.420 nan 0.000 0.228 149 P C -0.383 176.333 177.300 -0.973 0.000 1.151 149 P CA 0.821 63.476 63.100 -0.742 0.000 0.770 149 P CB 0.078 31.156 31.700 -1.037 0.000 0.786 150 F N -0.895 119.011 119.950 -0.072 0.000 2.550 150 F HA 0.342 4.869 4.527 0.000 0.000 0.348 150 F C 1.117 176.933 175.800 0.028 0.000 1.219 150 F CA -0.568 57.413 58.000 -0.033 0.000 1.203 150 F CB 0.888 39.885 39.000 -0.005 0.000 1.436 150 F HN -0.330 nan 8.300 nan 0.000 0.541 151 K N -0.073 120.400 120.400 0.122 0.000 2.367 151 K HA 0.242 4.563 4.320 0.001 0.000 0.194 151 K C 0.953 177.619 176.600 0.110 0.000 1.027 151 K CA 0.319 56.666 56.287 0.100 0.000 1.075 151 K CB 0.959 33.497 32.500 0.063 0.000 0.845 151 K HN 0.418 nan 8.250 nan 0.000 0.529 152 V N -0.418 119.585 119.914 0.149 0.000 3.221 152 V HA -0.087 4.033 4.120 0.001 0.000 0.254 152 V C 1.321 177.488 176.094 0.121 0.000 1.586 152 V CA 0.674 63.062 62.300 0.145 0.000 1.074 152 V CB 1.308 33.277 31.823 0.244 0.000 0.912 152 V HN 0.217 nan 8.190 nan 0.000 0.426 153 S N 0.484 116.330 115.700 0.244 0.000 2.593 153 S HA 0.019 4.489 4.470 0.001 0.000 0.217 153 S C 0.690 175.455 174.600 0.275 0.000 0.966 153 S CA -0.110 58.269 58.200 0.298 0.000 0.914 153 S CB -0.614 62.828 63.200 0.404 0.000 0.776 153 S HN 0.761 nan 8.310 nan 0.000 0.523 154 D N 1.503 122.003 120.400 0.166 0.000 2.364 154 D HA 0.139 4.780 4.640 0.001 0.000 0.236 154 D C 1.268 177.312 176.300 -0.426 0.000 1.221 154 D CA 0.374 54.304 54.000 -0.116 0.000 0.891 154 D CB 0.935 41.688 40.800 -0.079 0.000 1.190 154 D HN 0.165 nan 8.370 nan 0.000 0.449 155 A N 1.238 123.453 122.820 -1.007 0.000 1.929 155 A HA -0.180 4.140 4.320 0.001 0.000 0.216 155 A C 1.794 179.123 177.584 -0.423 0.000 1.176 155 A CA 1.307 52.586 52.037 -1.263 0.000 0.628 155 A CB -0.318 17.685 19.000 -1.662 0.000 0.816 155 A HN 0.656 nan 8.150 nan 0.000 0.444 156 D N 0.034 120.228 120.400 -0.344 0.000 2.092 156 D HA -0.078 4.563 4.640 0.001 0.000 0.193 156 D C 0.963 177.174 176.300 -0.148 0.000 0.994 156 D CA 1.408 55.291 54.000 -0.195 0.000 0.828 156 D CB -0.736 39.969 40.800 -0.157 0.000 0.963 156 D HN 0.322 nan 8.370 nan 0.000 0.450 160 K N -0.887 119.518 120.400 0.008 0.000 2.211 160 K HA -0.213 4.107 4.320 0.001 0.000 0.204 160 K C 2.020 178.663 176.600 0.071 0.000 1.047 160 K CA 2.207 58.504 56.287 0.017 0.000 0.935 160 K CB -0.191 32.324 32.500 0.024 0.000 0.728 160 K HN 0.523 nan 8.250 nan 0.000 0.452 161 Y N 0.321 120.634 120.300 0.022 0.000 2.269 161 Y HA -0.083 4.467 4.550 0.001 0.000 0.294 161 Y C 1.724 177.667 175.900 0.072 0.000 1.120 161 Y CA 0.934 59.093 58.100 0.099 0.000 1.159 161 Y CB -0.182 38.419 38.460 0.236 0.000 1.024 161 Y HN 0.031 nan 8.280 nan 0.000 0.532 162 L N 0.452 121.604 121.223 -0.118 0.000 2.072 162 L HA 0.253 4.594 4.340 0.001 0.000 0.205 162 L C 0.971 177.670 176.870 -0.285 0.000 1.079 162 L CA 1.617 56.331 54.840 -0.210 0.000 0.752 162 L CB -0.432 41.655 42.059 0.046 0.000 0.906 162 L HN 0.257 nan 8.230 nan 0.000 0.436 163 A N -0.983 121.638 122.820 -0.333 0.000 3.370 163 A HA 0.465 4.786 4.320 0.001 0.000 0.295 163 A C -1.894 175.550 177.584 -0.233 0.000 1.030 163 A CA -0.679 51.072 52.037 -0.477 0.000 0.883 163 A CB -0.183 17.997 19.000 -1.367 0.000 1.191 163 A HN 0.169 nan 8.150 nan 0.000 0.507 164 P HA -0.234 nan 4.420 nan 0.000 0.221 164 P C 0.880 178.168 177.300 -0.019 0.000 1.145 164 P CA 1.305 64.378 63.100 -0.045 0.000 0.795 164 P CB 0.318 32.004 31.700 -0.023 0.000 0.775 165 Q N -0.804 118.987 119.800 -0.015 0.000 2.084 165 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 165 Q C 1.318 177.346 176.000 0.046 0.000 0.978 165 Q CA 0.865 56.685 55.803 0.029 0.000 0.844 165 Q CB -1.572 27.209 28.738 0.072 0.000 0.898 165 Q HN 0.450 nan 8.270 nan 0.000 0.426 166 H N 0.947 120.003 119.070 -0.023 0.000 3.038 166 H HA 0.025 4.581 4.556 0.001 0.000 0.338 166 H C -0.779 174.540 175.328 -0.015 0.000 1.041 166 H CA 0.377 56.435 56.048 0.017 0.000 1.394 166 H CB 0.385 30.128 29.762 -0.032 0.000 1.357 166 H HN 0.055 nan 8.280 nan 0.000 0.600 167 Q N 3.168 122.692 119.800 -0.460 0.000 2.397 167 Q HA 0.346 4.686 4.340 0.001 0.000 0.260 167 Q C -0.985 174.861 176.000 -0.256 0.000 1.002 167 Q CA -0.777 54.894 55.803 -0.221 0.000 0.716 167 Q CB 0.865 29.509 28.738 -0.157 0.000 1.258 167 Q HN 0.347 nan 8.270 nan 0.000 0.477 168 V N 3.345 123.260 119.914 0.003 0.000 2.720 168 V HA -0.108 4.012 4.120 0.001 0.000 0.307 168 V C 0.863 176.967 176.094 0.017 0.000 1.071 168 V CA 0.059 62.408 62.300 0.081 0.000 1.199 168 V CB -0.061 31.798 31.823 0.059 0.000 0.900 168 V HN 0.848 nan 8.190 nan 0.000 0.494 169 Q N 3.591 123.417 119.800 0.044 0.000 2.454 169 Q HA 0.295 4.635 4.340 0.001 0.000 0.247 169 Q C -0.094 175.941 176.000 0.058 0.000 1.028 169 Q CA -0.480 55.353 55.803 0.049 0.000 0.910 169 Q CB 0.911 29.693 28.738 0.074 0.000 1.276 169 Q HN 0.720 nan 8.270 nan 0.000 0.489 170 E N 0.776 121.023 120.200 0.078 0.000 2.409 170 E HA 0.103 4.453 4.350 0.001 0.000 0.257 170 E C -0.536 176.111 176.600 0.077 0.000 1.150 170 E CA -0.241 56.204 56.400 0.075 0.000 0.942 170 E CB 0.722 30.479 29.700 0.095 0.000 0.979 170 E HN 0.532 nan 8.360 nan 0.000 0.447 171 S N 1.279 117.016 115.700 0.061 0.000 2.533 171 S HA 0.158 4.629 4.470 0.001 0.000 0.282 171 S C 0.082 174.734 174.600 0.086 0.000 1.304 171 S CA -0.012 58.223 58.200 0.059 0.000 1.063 171 S CB 0.061 63.282 63.200 0.036 0.000 0.881 171 S HN 0.270 nan 8.310 nan 0.000 0.493 172 I N 2.412 123.046 120.570 0.107 0.000 2.447 172 I HA 0.362 4.532 4.170 0.001 0.000 0.287 172 I C -0.110 176.094 176.117 0.146 0.000 1.023 172 I CA -0.243 61.141 61.300 0.141 0.000 1.083 172 I CB 1.931 40.052 38.000 0.202 0.000 1.245 172 I HN 0.480 nan 8.210 nan 0.000 0.434 173 S N 7.022 122.802 115.700 0.133 0.000 2.526 173 S HA 0.733 5.203 4.470 0.001 0.000 0.293 173 S C -1.082 173.591 174.600 0.121 0.000 1.092 173 S CA -0.529 57.721 58.200 0.083 0.000 0.980 173 S CB 1.722 64.917 63.200 -0.008 0.000 1.048 173 S HN 0.552 nan 8.310 nan 0.000 0.483 174 I N 3.663 124.238 120.570 0.007 0.000 2.569 174 I HA 0.510 4.681 4.170 0.001 0.000 0.290 174 I C -1.753 174.340 176.117 -0.040 0.000 1.088 174 I CA -0.945 60.371 61.300 0.028 0.000 1.047 174 I CB 1.013 38.941 38.000 -0.121 0.000 1.237 174 I HN 0.579 nan 8.210 nan 0.000 0.421 175 F N 5.672 125.672 119.950 0.084 0.000 2.420 175 F HA 0.480 5.007 4.527 0.000 0.000 0.352 175 F C 0.864 176.686 175.800 0.037 0.000 1.108 175 F CA -0.036 58.004 58.000 0.066 0.000 1.162 175 F CB 1.590 40.639 39.000 0.082 0.000 1.118 175 F HN 0.449 nan 8.300 nan 0.000 0.510 176 T N 0.444 115.095 114.554 0.161 0.000 2.831 176 T HA 0.679 5.029 4.350 0.001 0.000 0.287 176 T C -1.052 173.712 174.700 0.107 0.000 1.070 176 T CA -1.052 61.115 62.100 0.112 0.000 1.010 176 T CB 2.533 71.437 68.868 0.060 0.000 1.264 176 T HN 0.566 nan 8.240 nan 0.000 0.532 177 K N 0.055 120.504 120.400 0.082 0.000 2.533 177 K HA 0.609 4.930 4.320 0.001 0.000 0.272 177 K C -3.079 173.550 176.600 0.048 0.000 0.985 177 K CA -2.144 54.184 56.287 0.068 0.000 0.876 177 K CB 2.038 34.579 32.500 0.069 0.000 1.452 177 K HN 0.406 nan 8.250 nan 0.000 0.439 178 P HA 0.188 nan 4.420 nan 0.000 0.276 178 P C 0.102 177.411 177.300 0.015 0.000 1.230 178 P CA 0.556 63.669 63.100 0.023 0.000 0.776 178 P CB 1.165 32.873 31.700 0.013 0.000 0.888 179 G N 2.806 111.612 108.800 0.009 0.000 4.677 179 G HA2 -0.331 3.629 3.960 0.001 0.000 0.215 179 G HA3 -0.331 3.629 3.960 0.001 0.000 0.215 179 G C 0.553 175.447 174.900 -0.011 0.000 1.506 179 G CA -0.194 44.903 45.100 -0.005 0.000 1.016 179 G HN 0.814 nan 8.290 nan 0.000 0.653 180 C N 5.258 124.558 119.300 -0.001 0.000 0.761 180 C HA 0.083 4.544 4.460 0.001 0.000 0.540 180 C C 0.848 175.833 174.990 -0.008 0.000 1.202 180 C CA 0.679 59.701 59.018 0.007 0.000 2.008 180 C CB -0.649 27.127 27.740 0.059 0.000 3.523 180 C HN 0.588 nan 8.230 nan 0.000 0.546 181 P HA -0.151 nan 4.420 nan 0.000 0.218 181 P C 1.517 178.811 177.300 -0.011 0.000 1.149 181 P CA 1.652 64.696 63.100 -0.093 0.000 0.817 181 P CB -0.184 31.403 31.700 -0.189 0.000 0.785 182 F N 0.243 120.182 119.950 -0.018 0.000 2.126 182 F HA -0.235 4.293 4.527 0.001 0.000 0.299 182 F C 2.650 178.426 175.800 -0.041 0.000 1.096 182 F CA 0.624 58.608 58.000 -0.028 0.000 1.255 182 F CB -0.759 38.227 39.000 -0.024 0.000 0.997 182 F HN 0.007 nan 8.300 nan 0.000 0.479 183 C N -0.175 119.223 119.300 0.164 0.000 2.429 183 C HA -0.164 4.296 4.460 0.001 0.000 0.277 183 C C 3.095 178.084 174.990 -0.002 0.000 1.262 183 C CA 1.004 60.055 59.018 0.055 0.000 1.733 183 C CB -1.534 26.236 27.740 0.051 0.000 2.010 183 C HN 0.539 nan 8.230 nan 0.000 0.483 184 A N 0.535 123.365 122.820 0.016 0.000 1.902 184 A HA -0.222 4.098 4.320 0.001 0.000 0.217 184 A C 2.211 179.783 177.584 -0.021 0.000 1.181 184 A CA 2.027 54.060 52.037 -0.007 0.000 0.623 184 A CB -0.579 18.427 19.000 0.010 0.000 0.818 184 A HN 0.685 nan 8.150 nan 0.000 0.443 185 K N -0.275 120.141 120.400 0.026 0.000 2.057 185 K HA -0.089 4.231 4.320 0.001 0.000 0.207 185 K C 2.121 178.719 176.600 -0.005 0.000 1.049 185 K CA 1.276 57.585 56.287 0.037 0.000 0.931 185 K CB -0.331 32.235 32.500 0.110 0.000 0.714 185 K HN 0.358 nan 8.250 nan 0.000 0.440 186 A N 1.406 124.208 122.820 -0.030 0.000 1.873 186 A HA -0.158 4.162 4.320 0.001 0.000 0.215 186 A C 1.928 179.400 177.584 -0.186 0.000 1.186 186 A CA 1.618 53.599 52.037 -0.094 0.000 0.616 186 A CB -0.360 18.568 19.000 -0.120 0.000 0.823 186 A HN 0.291 nan 8.150 nan 0.000 0.442 187 K N -0.905 119.329 120.400 -0.276 0.000 2.057 187 K HA -0.132 4.189 4.320 0.001 0.000 0.206 187 K C 2.369 178.673 176.600 -0.493 0.000 1.050 187 K CA 1.216 57.208 56.287 -0.491 0.000 0.935 187 K CB -0.147 32.126 32.500 -0.379 0.000 0.715 187 K HN 0.375 nan 8.250 nan 0.000 0.439 188 Q N 0.907 120.522 119.800 -0.309 0.000 2.050 188 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 188 Q C 2.216 178.198 176.000 -0.029 0.000 0.980 188 Q CA 1.135 56.825 55.803 -0.189 0.000 0.840 188 Q CB -0.430 28.300 28.738 -0.013 0.000 0.898 188 Q HN 0.204 nan 8.270 nan 0.000 0.424 189 L N 0.741 121.971 121.223 0.011 0.000 2.051 189 L HA -0.232 4.108 4.340 0.001 0.000 0.214 189 L C 2.215 179.185 176.870 0.167 0.000 1.076 189 L CA 1.659 56.569 54.840 0.117 0.000 0.758 189 L CB -0.705 41.462 42.059 0.180 0.000 0.890 189 L HN 0.191 nan 8.230 nan 0.000 0.433 190 L N -1.851 119.477 121.223 0.174 0.000 2.027 190 L HA -0.243 4.097 4.340 0.001 0.000 0.206 190 L C 2.460 179.534 176.870 0.340 0.000 1.074 190 L CA 1.547 56.571 54.840 0.306 0.000 0.745 190 L CB -0.943 41.325 42.059 0.348 0.000 0.898 190 L HN 0.415 nan 8.230 nan 0.000 0.433 191 H N 0.046 119.281 119.070 0.275 0.000 2.265 191 H HA -0.185 4.371 4.556 0.001 0.000 0.293 191 H C 0.761 176.132 175.328 0.072 0.000 1.089 191 H CA 1.121 57.269 56.048 0.167 0.000 1.244 191 H CB -0.061 29.789 29.762 0.146 0.000 1.355 191 H HN 0.332 nan 8.280 nan 0.000 0.485 192 D N 0.613 121.131 120.400 0.196 0.000 2.644 192 D HA -0.007 4.633 4.640 0.001 0.000 0.252 192 D C 0.672 176.965 176.300 -0.012 0.000 1.254 192 D CA 0.615 54.660 54.000 0.075 0.000 0.884 192 D CB 0.163 41.000 40.800 0.061 0.000 1.034 192 D HN 0.279 nan 8.370 nan 0.000 0.473 193 K N -1.360 119.031 120.400 -0.015 0.000 2.608 193 K HA 0.181 4.502 4.320 0.001 0.000 0.209 193 K C 0.916 177.478 176.600 -0.064 0.000 1.369 193 K CA -0.021 56.185 56.287 -0.134 0.000 1.029 193 K CB 0.893 33.184 32.500 -0.349 0.000 1.139 193 K HN 0.094 nan 8.250 nan 0.000 0.623 194 G N 2.325 111.127 108.800 0.002 0.000 2.305 194 G HA2 -0.270 3.690 3.960 0.001 0.000 0.287 194 G HA3 -0.270 3.690 3.960 0.001 0.000 0.287 194 G C -0.130 174.792 174.900 0.036 0.000 1.036 194 G CA 0.513 45.617 45.100 0.006 0.000 0.887 194 G HN 0.167 nan 8.290 nan 0.000 0.505 195 L N 0.316 121.597 121.223 0.096 0.000 2.329 195 L HA 0.613 4.954 4.340 0.001 0.000 0.279 195 L C 0.523 177.489 176.870 0.160 0.000 1.014 195 L CA -0.869 54.063 54.840 0.153 0.000 0.814 195 L CB 2.078 44.281 42.059 0.240 0.000 1.257 195 L HN 0.152 nan 8.230 nan 0.000 0.424 196 S N 2.099 117.854 115.700 0.091 0.000 2.646 196 S HA 0.793 5.264 4.470 0.001 0.000 0.276 196 S C -0.817 173.845 174.600 0.104 0.000 1.222 196 S CA -0.431 57.740 58.200 -0.048 0.000 1.014 196 S CB 1.274 64.439 63.200 -0.059 0.000 0.991 196 S HN 0.417 nan 8.310 nan 0.000 0.533 197 F N -0.960 119.023 119.950 0.055 0.000 2.639 197 F HA 0.565 5.092 4.527 0.000 0.000 0.326 197 F C -0.824 174.984 175.800 0.014 0.000 1.150 197 F CA -1.213 56.812 58.000 0.041 0.000 1.057 197 F CB 0.439 39.475 39.000 0.060 0.000 1.300 197 F HN 0.548 nan 8.300 nan 0.000 0.486 198 E N 1.975 122.295 120.200 0.200 0.000 2.390 198 E HA 0.297 4.648 4.350 0.001 0.000 0.261 198 E C -1.050 175.637 176.600 0.145 0.000 1.076 198 E CA -0.200 56.259 56.400 0.098 0.000 0.905 198 E CB 1.018 30.724 29.700 0.010 0.000 0.984 198 E HN 0.805 nan 8.360 nan 0.000 0.427 199 E N 4.019 124.268 120.200 0.082 0.000 2.241 199 E HA 0.271 4.622 4.350 0.001 0.000 0.263 199 E C -1.186 175.382 176.600 -0.053 0.000 0.882 199 E CA -0.578 55.850 56.400 0.047 0.000 0.769 199 E CB 0.920 30.712 29.700 0.154 0.000 1.185 199 E HN 0.522 nan 8.360 nan 0.000 0.415 200 I N 5.856 126.319 120.570 -0.178 0.000 2.307 200 I HA 0.222 4.393 4.170 0.001 0.000 0.287 200 I C -0.455 175.634 176.117 -0.046 0.000 1.054 200 I CA -0.750 60.436 61.300 -0.191 0.000 1.218 200 I CB 0.414 38.110 38.000 -0.507 0.000 1.398 200 I HN 0.466 nan 8.210 nan 0.000 0.475 201 I N 6.361 126.945 120.570 0.025 0.000 2.529 201 I HA 0.022 4.192 4.170 0.001 0.000 0.284 201 I C 1.247 177.426 176.117 0.103 0.000 1.082 201 I CA 0.041 61.383 61.300 0.069 0.000 1.406 201 I CB 0.764 38.803 38.000 0.065 0.000 1.405 201 I HN 0.500 nan 8.210 nan 0.000 0.548 202 L N 4.819 126.111 121.223 0.115 0.000 2.465 202 L HA -0.040 4.301 4.340 0.001 0.000 0.224 202 L C 2.068 178.999 176.870 0.103 0.000 1.145 202 L CA 1.186 56.098 54.840 0.120 0.000 0.834 202 L CB -1.263 40.863 42.059 0.111 0.000 0.944 202 L HN 0.922 nan 8.230 nan 0.000 0.451 203 G N -1.993 106.863 108.800 0.093 0.000 2.403 203 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 203 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 203 G C 1.418 176.431 174.900 0.189 0.000 1.154 203 G CA 0.356 45.507 45.100 0.085 0.000 0.784 203 G HN 0.435 nan 8.290 nan 0.000 0.538 204 H N -1.498 117.588 119.070 0.027 0.000 1.920 204 H HA 0.041 4.597 4.556 0.001 0.000 0.186 204 H C 1.618 176.960 175.328 0.022 0.000 0.924 204 H CA -0.181 55.879 56.048 0.021 0.000 1.039 204 H CB 0.708 30.477 29.762 0.013 0.000 1.126 204 H HN 0.052 nan 8.280 nan 0.000 0.379 205 D N 1.356 121.837 120.400 0.135 0.000 2.254 205 D HA -0.101 4.540 4.640 0.001 0.000 0.201 205 D C 0.686 177.016 176.300 0.050 0.000 0.998 205 D CA 1.459 55.491 54.000 0.052 0.000 0.885 205 D CB 0.271 41.087 40.800 0.026 0.000 0.915 205 D HN 0.382 nan 8.370 nan 0.000 0.460 206 A N -1.597 121.275 122.820 0.086 0.000 2.775 206 A HA 0.533 4.853 4.320 0.001 0.000 0.305 206 A C -0.222 177.428 177.584 0.109 0.000 1.082 206 A CA 0.016 52.114 52.037 0.101 0.000 0.591 206 A CB 0.499 19.597 19.000 0.163 0.000 1.472 206 A HN 0.148 nan 8.150 nan 0.000 0.636 207 T N -2.593 112.023 114.554 0.104 0.000 2.565 207 T HA 0.622 4.972 4.350 0.001 0.000 0.266 207 T C 0.983 175.718 174.700 0.059 0.000 0.905 207 T CA 0.178 62.325 62.100 0.077 0.000 1.122 207 T CB -0.066 68.831 68.868 0.049 0.000 1.437 207 T HN 0.621 nan 8.240 nan 0.000 0.506 208 I N 1.111 121.697 120.570 0.027 0.000 2.286 208 I HA -0.095 4.076 4.170 0.001 0.000 0.245 208 I C 2.722 178.816 176.117 -0.038 0.000 1.104 208 I CA 0.934 62.230 61.300 -0.006 0.000 1.397 208 I CB -0.552 37.447 38.000 -0.003 0.000 1.072 208 I HN 0.426 nan 8.210 nan 0.000 0.417 209 V N 0.311 120.212 119.914 -0.021 0.000 2.250 209 V HA -0.354 3.766 4.120 0.001 0.000 0.250 209 V C 2.527 178.584 176.094 -0.062 0.000 1.060 209 V CA 2.428 64.709 62.300 -0.032 0.000 1.030 209 V CB -1.205 30.610 31.823 -0.013 0.000 0.643 209 V HN 0.373 nan 8.190 nan 0.000 0.445 210 S N -0.123 115.547 115.700 -0.049 0.000 2.370 210 S HA -0.153 4.318 4.470 0.001 0.000 0.226 210 S C 1.981 176.397 174.600 -0.306 0.000 1.033 210 S CA 1.587 59.740 58.200 -0.078 0.000 1.011 210 S CB -0.314 62.936 63.200 0.084 0.000 0.852 210 S HN 0.422 nan 8.310 nan 0.000 0.457 211 V N 1.734 121.408 119.914 -0.401 0.000 2.515 211 V HA -0.140 3.981 4.120 0.001 0.000 0.250 211 V C 2.365 178.260 176.094 -0.332 0.000 1.058 211 V CA 1.525 63.456 62.300 -0.614 0.000 1.064 211 V CB -0.623 30.957 31.823 -0.405 0.000 0.675 211 V HN 0.365 nan 8.190 nan 0.000 0.461 212 R N 0.324 120.708 120.500 -0.193 0.000 2.057 212 R HA -0.038 4.302 4.340 0.001 0.000 0.229 212 R C 2.544 178.776 176.300 -0.113 0.000 1.136 212 R CA 1.415 57.443 56.100 -0.120 0.000 0.952 212 R CB -0.709 29.546 30.300 -0.076 0.000 0.848 212 R HN 0.493 nan 8.270 nan 0.000 0.430 213 A N 0.817 123.569 122.820 -0.113 0.000 1.873 213 A HA -0.166 4.154 4.320 0.001 0.000 0.218 213 A C 2.379 179.902 177.584 -0.101 0.000 1.193 213 A CA 1.898 53.882 52.037 -0.088 0.000 0.629 213 A CB -0.748 18.208 19.000 -0.074 0.000 0.826 213 A HN 0.137 nan 8.150 nan 0.000 0.447 214 V N 0.334 120.151 119.914 -0.161 0.000 2.379 214 V HA -0.142 3.979 4.120 0.001 0.000 0.245 214 V C 2.699 178.754 176.094 -0.065 0.000 1.044 214 V CA 2.276 64.476 62.300 -0.166 0.000 1.036 214 V CB -0.490 31.157 31.823 -0.293 0.000 0.664 214 V HN 0.804 nan 8.190 nan 0.000 0.453 215 S N -0.793 114.849 115.700 -0.096 0.000 2.512 215 S HA 0.301 4.772 4.470 0.001 0.000 0.216 215 S C 1.645 176.206 174.600 -0.066 0.000 1.006 215 S CA 0.641 58.725 58.200 -0.193 0.000 0.915 215 S CB 0.772 63.748 63.200 -0.373 0.000 0.824 215 S HN 1.126 nan 8.310 nan 0.000 0.497 216 G N 1.996 110.763 108.800 -0.054 0.000 2.225 216 G HA2 -0.229 3.731 3.960 0.001 0.000 0.267 216 G HA3 -0.229 3.731 3.960 0.001 0.000 0.267 216 G C 0.008 174.902 174.900 -0.010 0.000 1.024 216 G CA 0.205 45.293 45.100 -0.020 0.000 0.784 216 G HN 0.498 nan 8.290 nan 0.000 0.507 217 R N -1.119 119.364 120.500 -0.029 0.000 2.873 217 R HA 0.706 5.047 4.340 0.001 0.000 0.264 217 R C 1.228 177.499 176.300 -0.047 0.000 1.026 217 R CA 0.008 56.094 56.100 -0.022 0.000 1.002 217 R CB 0.880 31.180 30.300 -0.000 0.000 1.174 217 R HN 0.294 nan 8.270 nan 0.000 0.488 218 T N -3.418 111.114 114.554 -0.036 0.000 3.054 218 T HA 0.092 4.442 4.350 0.001 0.000 0.255 218 T C 0.773 175.459 174.700 -0.024 0.000 1.035 218 T CA -0.054 62.027 62.100 -0.032 0.000 0.941 218 T CB 0.023 68.879 68.868 -0.021 0.000 1.026 218 T HN 0.680 nan 8.240 nan 0.000 0.533 219 T N -0.304 114.235 114.554 -0.024 0.000 2.865 219 T HA 0.730 5.080 4.350 0.001 0.000 0.294 219 T C -0.513 174.188 174.700 0.002 0.000 1.119 219 T CA -0.603 61.496 62.100 -0.002 0.000 1.007 219 T CB 1.843 70.718 68.868 0.011 0.000 1.225 219 T HN 0.390 nan 8.240 nan 0.000 0.515 220 V N -1.554 118.385 119.914 0.041 0.000 2.850 220 V HA 0.897 5.018 4.120 0.001 0.000 0.315 220 V C -2.728 173.409 176.094 0.072 0.000 1.064 220 V CA -2.680 59.660 62.300 0.068 0.000 0.979 220 V CB 1.170 33.059 31.823 0.110 0.000 1.039 220 V HN 0.967 nan 8.190 nan 0.000 0.452 221 P HA 0.379 nan 4.420 nan 0.000 0.284 221 P C -1.354 175.957 177.300 0.018 0.000 1.253 221 P CA -0.181 62.949 63.100 0.050 0.000 0.800 221 P CB 1.225 32.934 31.700 0.016 0.000 0.961 222 Q N 1.421 121.280 119.800 0.100 0.000 2.333 222 Q HA 0.436 4.776 4.340 0.001 0.000 0.268 222 Q C -0.780 175.268 176.000 0.079 0.000 1.007 222 Q CA -0.775 55.065 55.803 0.061 0.000 0.810 222 Q CB 2.215 30.995 28.738 0.069 0.000 1.264 222 Q HN 0.226 nan 8.270 nan 0.000 0.452 223 V N 3.812 123.644 119.914 -0.137 0.000 2.417 223 V HA 0.549 4.669 4.120 0.001 0.000 0.291 223 V C -0.603 175.305 176.094 -0.309 0.000 1.024 223 V CA -0.641 61.577 62.300 -0.138 0.000 0.861 223 V CB 0.935 32.642 31.823 -0.193 0.000 0.985 223 V HN 0.516 nan 8.190 nan 0.000 0.436 224 F N 4.634 124.599 119.950 0.024 0.000 2.482 224 F HA 0.675 5.203 4.527 0.001 0.000 0.331 224 F C 0.051 175.824 175.800 -0.046 0.000 1.115 224 F CA -0.684 57.323 58.000 0.011 0.000 0.955 224 F CB 1.690 40.713 39.000 0.038 0.000 1.136 224 F HN 0.231 nan 8.300 nan 0.000 0.452 225 I N 2.584 123.184 120.570 0.050 0.000 2.476 225 I HA 0.386 4.557 4.170 0.001 0.000 0.281 225 I C 0.406 176.543 176.117 0.033 0.000 1.040 225 I CA -0.597 60.701 61.300 -0.002 0.000 1.094 225 I CB 1.577 39.474 38.000 -0.173 0.000 1.219 225 I HN 0.847 nan 8.210 nan 0.000 0.450 226 G N 4.128 112.970 108.800 0.070 0.000 2.221 226 G HA2 -0.135 3.826 3.960 0.001 0.000 0.265 226 G HA3 -0.135 3.826 3.960 0.001 0.000 0.265 226 G C 0.954 175.896 174.900 0.069 0.000 1.041 226 G CA 0.417 45.556 45.100 0.066 0.000 0.807 226 G HN 1.416 nan 8.290 nan 0.000 0.502 227 G N -1.101 107.753 108.800 0.090 0.000 2.225 227 G HA2 -0.252 3.708 3.960 0.001 0.000 0.254 227 G HA3 -0.252 3.708 3.960 0.001 0.000 0.254 227 G C 0.409 175.394 174.900 0.141 0.000 0.988 227 G CA 1.351 46.507 45.100 0.093 0.000 0.625 227 G HN 1.486 nan 8.290 nan 0.000 0.527 228 K N 0.521 120.998 120.400 0.129 0.000 2.156 228 K HA 0.530 4.851 4.320 0.001 0.000 0.271 228 K C -0.105 176.581 176.600 0.144 0.000 0.995 228 K CA -0.909 55.446 56.287 0.113 0.000 0.890 228 K CB 0.521 33.042 32.500 0.035 0.000 1.073 228 K HN 0.219 nan 8.250 nan 0.000 0.454 229 H N 3.817 122.880 119.070 -0.011 0.000 2.646 229 H HA 0.186 4.743 4.556 0.001 0.000 0.325 229 H C 0.193 175.312 175.328 -0.349 0.000 1.075 229 H CA -0.178 55.699 56.048 -0.285 0.000 1.421 229 H CB 0.730 30.368 29.762 -0.206 0.000 1.461 229 H HN 0.646 nan 8.280 nan 0.000 0.525 230 I N 3.464 123.785 120.570 -0.415 0.000 3.445 230 I HA 0.290 4.460 4.170 0.001 0.000 0.288 230 I C 1.714 177.478 176.117 -0.588 0.000 1.198 230 I CA 1.253 62.246 61.300 -0.511 0.000 1.417 230 I CB -0.116 37.573 38.000 -0.518 0.000 1.205 230 I HN 0.943 nan 8.210 nan 0.000 0.448 231 G N -0.519 107.936 108.800 -0.576 0.000 2.390 231 G HA2 0.219 4.179 3.960 0.001 0.000 0.202 231 G HA3 0.219 4.179 3.960 0.001 0.000 0.202 231 G C 0.016 174.782 174.900 -0.224 0.000 1.210 231 G CA -0.398 44.458 45.100 -0.408 0.000 1.271 231 G HN 0.599 nan 8.290 nan 0.000 0.543 232 G N -1.151 107.511 108.800 -0.231 0.000 3.140 232 G HA2 0.707 4.667 3.960 0.001 0.000 0.271 232 G HA3 0.707 4.667 3.960 0.001 0.000 0.271 232 G C 1.406 176.173 174.900 -0.221 0.000 1.370 232 G CA 1.191 46.165 45.100 -0.210 0.000 1.014 232 G HN 1.920 nan 8.290 nan 0.000 0.541 233 S N -0.050 115.524 115.700 -0.211 0.000 2.393 233 S HA -0.300 4.170 4.470 0.001 0.000 0.235 233 S C 1.621 176.130 174.600 -0.153 0.000 1.061 233 S CA 2.433 60.547 58.200 -0.144 0.000 1.129 233 S CB -0.731 62.432 63.200 -0.061 0.000 1.011 233 S HN 0.498 nan 8.310 nan 0.000 0.436 234 D N 1.892 122.158 120.400 -0.223 0.000 2.156 234 D HA -0.109 4.532 4.640 0.001 0.000 0.190 234 D C 1.831 178.045 176.300 -0.143 0.000 0.998 234 D CA 1.668 55.568 54.000 -0.166 0.000 0.842 234 D CB -0.816 39.861 40.800 -0.204 0.000 0.974 234 D HN 0.374 nan 8.370 nan 0.000 0.447 235 D N -0.237 120.054 120.400 -0.182 0.000 2.154 235 D HA -0.183 4.458 4.640 0.001 0.000 0.190 235 D C 2.181 178.373 176.300 -0.179 0.000 1.003 235 D CA 0.543 54.432 54.000 -0.186 0.000 0.849 235 D CB -0.553 40.098 40.800 -0.249 0.000 0.942 235 D HN 0.112 nan 8.370 nan 0.000 0.446 236 L N 1.406 122.500 121.223 -0.215 0.000 1.978 236 L HA -0.229 4.112 4.340 0.001 0.000 0.218 236 L C 2.175 178.945 176.870 -0.167 0.000 1.075 236 L CA 1.890 56.565 54.840 -0.276 0.000 0.767 236 L CB -0.656 41.252 42.059 -0.251 0.000 0.890 236 L HN 0.057 nan 8.230 nan 0.000 0.434 237 E N -0.861 119.305 120.200 -0.056 0.000 2.136 237 E HA -0.320 4.030 4.350 0.001 0.000 0.202 237 E C 2.172 178.791 176.600 0.032 0.000 1.019 237 E CA 1.870 58.291 56.400 0.034 0.000 0.819 237 E CB -0.110 29.603 29.700 0.022 0.000 0.739 237 E HN 0.490 nan 8.360 nan 0.000 0.458 238 K N -0.257 120.134 120.400 -0.014 0.000 2.026 238 K HA -0.198 4.123 4.320 0.001 0.000 0.208 238 K C 2.139 178.748 176.600 0.016 0.000 1.048 238 K CA 1.390 57.673 56.287 -0.007 0.000 0.929 238 K CB -0.343 32.139 32.500 -0.031 0.000 0.713 238 K HN 0.185 nan 8.250 nan 0.000 0.439 239 Y N 0.623 120.829 120.300 -0.156 0.000 2.207 239 Y HA -0.150 4.400 4.550 0.001 0.000 0.287 239 Y C 0.717 176.607 175.900 -0.017 0.000 1.156 239 Y CA 1.374 59.367 58.100 -0.180 0.000 1.182 239 Y CB -0.009 38.217 38.460 -0.390 0.000 0.979 239 Y HN -0.062 nan 8.280 nan 0.000 0.521 240 F N 0.969 120.954 119.950 0.059 0.000 2.752 240 F HA 0.469 4.996 4.527 0.001 0.000 0.332 240 F C 0.489 176.268 175.800 -0.036 0.000 1.188 240 F CA -0.584 57.411 58.000 -0.008 0.000 1.296 240 F CB -0.418 38.620 39.000 0.064 0.000 1.526 240 F HN 0.056 nan 8.300 nan 0.000 0.576 241 A N 0.000 122.880 122.820 0.101 0.000 2.254 241 A HA 0.000 4.321 4.320 0.001 0.000 0.244 241 A CA 0.000 52.062 52.037 0.042 0.000 0.836 241 A CB 0.000 19.013 19.000 0.021 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486